Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19198.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19199. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- CTP_3363 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.0968 -0.8287 -3.6199 P -2.4957 -0.5923 -2.5423 P 0.5334 -3.2662 -4.3649 O -1.5111 -1.1372 -3.4555 O 0.4934 -1.8176 -4.5088 O -2.0444 -0.7249 -1.1608 O 0.6252 -0.7977 -2.3662 O -2.7717 0.7836 -2.8873 O 1.1797 -3.8153 -5.5285 O -0.7901 -3.8385 -4.2833 O -0.9245 0.5424 4.5633 O -2.9984 -0.6216 3.2277 O -0.3409 0.1616 1.0437 O 0.0581 0.4539 -4.2579 O -3.7026 -1.3549 -2.7292 O 1.2978 -3.6704 -3.2121 O 2.7939 -0.7933 2.2531 N 4.9238 2.976 2.2742 N 1.4412 1.0504 2.2689 N 3.7523 1.1011 2.2907 C -2.525 -0.1196 -0.0717 C 0.213 0.3276 2.3568 C -1.6621 -0.3795 1.1842 C -0.9882 0.8721 3.1778 C -2.2277 0.2974 2.4568 C 2.6308 0.4191 2.2766 C 3.7825 2.3923 2.2419 C 1.4652 2.387 2.1421 C 2.6144 3.0962 2.1483 H 1.4974 -0.6854 -2.3568 H -2.9714 1.0047 -3.7145 H 0.8326 -3.6885 -6.3273 H -0.8986 -4.6897 -4.0901 H -0.141 1.0225 4.9039 H -3.7297 -0.8923 2.6319 H 5.7121 2.4723 2.262 H 4.9752 3.9095 2.3122 H -3.5427 -0.4707 0.1252 H -2.5527 0.9645 -0.2232 H 0.3905 -0.6756 2.7712 H -1.5748 -1.4633 1.3331 H -1.0592 1.9603 3.1383 H -2.9039 1.1217 2.2062 H 0.6332 2.9182 2.0355 H 2.6073 4.0887 2.0745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4569 estimate D2E/DX2 ! ! R2 R(1,5) 1.4548 estimate D2E/DX2 ! ! R3 R(1,7) 1.4471 estimate D2E/DX2 ! ! R4 R(1,14) 1.4409 estimate D2E/DX2 ! ! R5 R(2,4) 1.4492 estimate D2E/DX2 ! ! R6 R(2,6) 1.4594 estimate D2E/DX2 ! ! R7 R(2,8) 1.4451 estimate D2E/DX2 ! ! R8 R(2,15) 1.4398 estimate D2E/DX2 ! ! R9 R(3,5) 1.4563 estimate D2E/DX2 ! ! R10 R(3,9) 1.4399 estimate D2E/DX2 ! ! R11 R(3,10) 1.4442 estimate D2E/DX2 ! ! R12 R(3,16) 1.4411 estimate D2E/DX2 ! ! R13 R(6,21) 1.3355 estimate D2E/DX2 ! ! R14 R(7,30) 0.8795 estimate D2E/DX2 ! ! R15 R(8,31) 0.8792 estimate D2E/DX2 ! ! R16 R(9,32) 0.8801 estimate D2E/DX2 ! ! R17 R(10,33) 0.8796 estimate D2E/DX2 ! ! R18 R(11,24) 1.4256 estimate D2E/DX2 ! ! R19 R(11,34) 0.98 estimate D2E/DX2 ! ! R20 R(12,25) 1.4258 estimate D2E/DX2 ! ! R21 R(12,35) 0.9814 estimate D2E/DX2 ! ! R22 R(13,22) 1.4348 estimate D2E/DX2 ! ! R23 R(13,23) 1.4346 estimate D2E/DX2 ! ! R24 R(17,26) 1.2235 estimate D2E/DX2 ! ! R25 R(18,27) 1.2823 estimate D2E/DX2 ! ! R26 R(18,36) 0.9356 estimate D2E/DX2 ! ! R27 R(18,37) 0.9357 estimate D2E/DX2 ! ! R28 R(19,22) 1.4278 estimate D2E/DX2 ! ! R29 R(19,26) 1.3468 estimate D2E/DX2 ! ! R30 R(19,28) 1.3428 estimate D2E/DX2 ! ! R31 R(20,26) 1.3127 estimate D2E/DX2 ! ! R32 R(20,27) 1.2925 estimate D2E/DX2 ! ! R33 R(21,23) 1.5458 estimate D2E/DX2 ! ! R34 R(21,38) 1.0944 estimate D2E/DX2 ! ! R35 R(21,39) 1.095 estimate D2E/DX2 ! ! R36 R(22,24) 1.5535 estimate D2E/DX2 ! ! R37 R(22,40) 1.0998 estimate D2E/DX2 ! ! R38 R(23,25) 1.5484 estimate D2E/DX2 ! ! R39 R(23,41) 1.0975 estimate D2E/DX2 ! ! R40 R(24,25) 1.5448 estimate D2E/DX2 ! ! R41 R(24,42) 1.0912 estimate D2E/DX2 ! ! R42 R(25,43) 1.0952 estimate D2E/DX2 ! ! R43 R(27,29) 1.367 estimate D2E/DX2 ! ! R44 R(28,29) 1.3504 estimate D2E/DX2 ! ! R45 R(28,44) 0.9929 estimate D2E/DX2 ! ! R46 R(29,45) 0.9953 estimate D2E/DX2 ! ! A1 A(4,1,5) 108.5934 estimate D2E/DX2 ! ! A2 A(4,1,7) 113.0251 estimate D2E/DX2 ! ! A3 A(4,1,14) 110.0492 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.9691 estimate D2E/DX2 ! ! A5 A(5,1,14) 106.9133 estimate D2E/DX2 ! ! A6 A(7,1,14) 108.1142 estimate D2E/DX2 ! ! A7 A(4,2,6) 110.6243 estimate D2E/DX2 ! ! A8 A(4,2,8) 109.7131 estimate D2E/DX2 ! ! A9 A(4,2,15) 106.771 estimate D2E/DX2 ! ! A10 A(6,2,8) 111.8125 estimate D2E/DX2 ! ! A11 A(6,2,15) 109.5099 estimate D2E/DX2 ! ! A12 A(8,2,15) 108.2523 estimate D2E/DX2 ! ! A13 A(5,3,9) 108.169 estimate D2E/DX2 ! ! A14 A(5,3,10) 111.9987 estimate D2E/DX2 ! ! A15 A(5,3,16) 111.8778 estimate D2E/DX2 ! ! A16 A(9,3,10) 107.8111 estimate D2E/DX2 ! ! A17 A(9,3,16) 107.543 estimate D2E/DX2 ! ! A18 A(10,3,16) 109.2538 estimate D2E/DX2 ! ! A19 A(1,4,2) 130.6195 estimate D2E/DX2 ! ! A20 A(1,5,3) 128.8246 estimate D2E/DX2 ! ! A21 A(2,6,21) 128.2813 estimate D2E/DX2 ! ! A22 A(1,7,30) 120.4524 estimate D2E/DX2 ! ! A23 A(2,8,31) 120.4925 estimate D2E/DX2 ! ! A24 A(3,9,32) 120.0989 estimate D2E/DX2 ! ! A25 A(3,10,33) 120.593 estimate D2E/DX2 ! ! A26 A(24,11,34) 105.0819 estimate D2E/DX2 ! ! A27 A(25,12,35) 104.6166 estimate D2E/DX2 ! ! A28 A(22,13,23) 108.0316 estimate D2E/DX2 ! ! A29 A(27,18,36) 120.3006 estimate D2E/DX2 ! ! A30 A(27,18,37) 120.2681 estimate D2E/DX2 ! ! A31 A(36,18,37) 119.4312 estimate D2E/DX2 ! ! A32 A(22,19,26) 121.4779 estimate D2E/DX2 ! ! A33 A(22,19,28) 121.6732 estimate D2E/DX2 ! ! A34 A(26,19,28) 116.8297 estimate D2E/DX2 ! ! A35 A(26,20,27) 122.5884 estimate D2E/DX2 ! ! A36 A(6,21,23) 112.6737 estimate D2E/DX2 ! ! A37 A(6,21,38) 109.6309 estimate D2E/DX2 ! ! A38 A(6,21,39) 110.1825 estimate D2E/DX2 ! ! A39 A(23,21,38) 108.6015 estimate D2E/DX2 ! ! A40 A(23,21,39) 107.0375 estimate D2E/DX2 ! ! A41 A(38,21,39) 108.6018 estimate D2E/DX2 ! ! A42 A(13,22,19) 109.5305 estimate D2E/DX2 ! ! A43 A(13,22,24) 103.0447 estimate D2E/DX2 ! ! A44 A(13,22,40) 107.5538 estimate D2E/DX2 ! ! A45 A(19,22,24) 121.3471 estimate D2E/DX2 ! ! A46 A(19,22,40) 110.2502 estimate D2E/DX2 ! ! A47 A(24,22,40) 104.2034 estimate D2E/DX2 ! ! A48 A(13,23,21) 111.7844 estimate D2E/DX2 ! ! A49 A(13,23,25) 104.5963 estimate D2E/DX2 ! ! A50 A(13,23,41) 108.2106 estimate D2E/DX2 ! ! A51 A(21,23,25) 112.9754 estimate D2E/DX2 ! ! A52 A(21,23,41) 108.7042 estimate D2E/DX2 ! ! A53 A(25,23,41) 110.4422 estimate D2E/DX2 ! ! A54 A(11,24,22) 113.4533 estimate D2E/DX2 ! ! A55 A(11,24,25) 113.7911 estimate D2E/DX2 ! ! A56 A(11,24,42) 105.5877 estimate D2E/DX2 ! ! A57 A(22,24,25) 104.0845 estimate D2E/DX2 ! ! A58 A(22,24,42) 112.3772 estimate D2E/DX2 ! ! A59 A(25,24,42) 107.5709 estimate D2E/DX2 ! ! A60 A(12,25,23) 111.1034 estimate D2E/DX2 ! ! A61 A(12,25,24) 114.9073 estimate D2E/DX2 ! ! A62 A(12,25,43) 105.9677 estimate D2E/DX2 ! ! A63 A(23,25,24) 104.6628 estimate D2E/DX2 ! ! A64 A(23,25,43) 111.4991 estimate D2E/DX2 ! ! A65 A(24,25,43) 108.7949 estimate D2E/DX2 ! ! A66 A(17,26,19) 125.5999 estimate D2E/DX2 ! ! A67 A(17,26,20) 113.6494 estimate D2E/DX2 ! ! A68 A(19,26,20) 120.7431 estimate D2E/DX2 ! ! A69 A(18,27,20) 118.3327 estimate D2E/DX2 ! ! A70 A(18,27,29) 121.8615 estimate D2E/DX2 ! ! A71 A(20,27,29) 119.8039 estimate D2E/DX2 ! ! A72 A(19,28,29) 122.5144 estimate D2E/DX2 ! ! A73 A(19,28,44) 121.8507 estimate D2E/DX2 ! ! A74 A(29,28,44) 115.6349 estimate D2E/DX2 ! ! A75 A(27,29,28) 117.1977 estimate D2E/DX2 ! ! A76 A(27,29,45) 121.6457 estimate D2E/DX2 ! ! A77 A(28,29,45) 121.151 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 170.0653 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 47.7566 estimate D2E/DX2 ! ! D3 D(14,1,4,2) -73.2219 estimate D2E/DX2 ! ! D4 D(4,1,5,3) -57.658 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 66.4884 estimate D2E/DX2 ! ! D6 D(14,1,5,3) -176.3665 estimate D2E/DX2 ! ! D7 D(4,1,7,30) 175.0215 estimate D2E/DX2 ! ! D8 D(5,1,7,30) 53.4852 estimate D2E/DX2 ! ! D9 D(14,1,7,30) -62.9086 estimate D2E/DX2 ! ! D10 D(6,2,4,1) -55.3937 estimate D2E/DX2 ! ! D11 D(8,2,4,1) 68.4261 estimate D2E/DX2 ! ! D12 D(15,2,4,1) -174.4792 estimate D2E/DX2 ! ! D13 D(4,2,6,21) 165.2823 estimate D2E/DX2 ! ! D14 D(8,2,6,21) 42.6783 estimate D2E/DX2 ! ! D15 D(15,2,6,21) -77.3024 estimate D2E/DX2 ! ! D16 D(4,2,8,31) 50.5772 estimate D2E/DX2 ! ! D17 D(6,2,8,31) 173.6993 estimate D2E/DX2 ! ! D18 D(15,2,8,31) -65.5853 estimate D2E/DX2 ! ! D19 D(9,3,5,1) 177.6958 estimate D2E/DX2 ! ! D20 D(10,3,5,1) 59.0237 estimate D2E/DX2 ! ! D21 D(16,3,5,1) -64.0333 estimate D2E/DX2 ! ! D22 D(5,3,9,32) -60.8665 estimate D2E/DX2 ! ! D23 D(10,3,9,32) 60.4341 estimate D2E/DX2 ! ! D24 D(16,3,9,32) 178.1322 estimate D2E/DX2 ! ! D25 D(5,3,10,33) -171.978 estimate D2E/DX2 ! ! D26 D(9,3,10,33) 69.1383 estimate D2E/DX2 ! ! D27 D(16,3,10,33) -47.4497 estimate D2E/DX2 ! ! D28 D(2,6,21,23) -172.5524 estimate D2E/DX2 ! ! D29 D(2,6,21,38) 66.3799 estimate D2E/DX2 ! ! D30 D(2,6,21,39) -53.0884 estimate D2E/DX2 ! ! D31 D(34,11,24,22) 65.5689 estimate D2E/DX2 ! ! D32 D(34,11,24,25) -175.6693 estimate D2E/DX2 ! ! D33 D(34,11,24,42) -57.9261 estimate D2E/DX2 ! ! D34 D(35,12,25,23) -60.9593 estimate D2E/DX2 ! ! D35 D(35,12,25,24) -179.5374 estimate D2E/DX2 ! ! D36 D(35,12,25,43) 60.3078 estimate D2E/DX2 ! ! D37 D(23,13,22,19) -171.224 estimate D2E/DX2 ! ! D38 D(23,13,22,24) -40.7738 estimate D2E/DX2 ! ! D39 D(23,13,22,40) 68.9481 estimate D2E/DX2 ! ! D40 D(22,13,23,21) 159.0748 estimate D2E/DX2 ! ! D41 D(22,13,23,25) 36.4967 estimate D2E/DX2 ! ! D42 D(22,13,23,41) -81.2531 estimate D2E/DX2 ! ! D43 D(36,18,27,20) 4.9482 estimate D2E/DX2 ! ! D44 D(36,18,27,29) -174.5646 estimate D2E/DX2 ! ! D45 D(37,18,27,20) -174.9085 estimate D2E/DX2 ! ! D46 D(37,18,27,29) 5.5787 estimate D2E/DX2 ! ! D47 D(26,19,22,13) -98.4013 estimate D2E/DX2 ! ! D48 D(26,19,22,24) 141.8303 estimate D2E/DX2 ! ! D49 D(26,19,22,40) 19.7603 estimate D2E/DX2 ! ! D50 D(28,19,22,13) 79.9554 estimate D2E/DX2 ! ! D51 D(28,19,22,24) -39.8129 estimate D2E/DX2 ! ! D52 D(28,19,22,40) -161.8829 estimate D2E/DX2 ! ! D53 D(22,19,26,17) 5.9289 estimate D2E/DX2 ! ! D54 D(22,19,26,20) -175.138 estimate D2E/DX2 ! ! D55 D(28,19,26,17) -172.504 estimate D2E/DX2 ! ! D56 D(28,19,26,20) 6.4291 estimate D2E/DX2 ! ! D57 D(22,19,28,29) 175.4095 estimate D2E/DX2 ! ! D58 D(22,19,28,44) -4.7116 estimate D2E/DX2 ! ! D59 D(26,19,28,29) -6.1609 estimate D2E/DX2 ! ! D60 D(26,19,28,44) 173.7179 estimate D2E/DX2 ! ! D61 D(27,20,26,17) 176.1056 estimate D2E/DX2 ! ! D62 D(27,20,26,19) -2.9474 estimate D2E/DX2 ! ! D63 D(26,20,27,18) 179.3061 estimate D2E/DX2 ! ! D64 D(26,20,27,29) -1.1708 estimate D2E/DX2 ! ! D65 D(6,21,23,13) 63.419 estimate D2E/DX2 ! ! D66 D(6,21,23,25) -178.9218 estimate D2E/DX2 ! ! D67 D(6,21,23,41) -55.9622 estimate D2E/DX2 ! ! D68 D(38,21,23,13) -174.9279 estimate D2E/DX2 ! ! D69 D(38,21,23,25) -57.2687 estimate D2E/DX2 ! ! D70 D(38,21,23,41) 65.6909 estimate D2E/DX2 ! ! D71 D(39,21,23,13) -57.8526 estimate D2E/DX2 ! ! D72 D(39,21,23,25) 59.8065 estimate D2E/DX2 ! ! D73 D(39,21,23,41) -177.2338 estimate D2E/DX2 ! ! D74 D(13,22,24,11) 152.1371 estimate D2E/DX2 ! ! D75 D(13,22,24,25) 27.9283 estimate D2E/DX2 ! ! D76 D(13,22,24,42) -88.168 estimate D2E/DX2 ! ! D77 D(19,22,24,11) -84.9784 estimate D2E/DX2 ! ! D78 D(19,22,24,25) 150.8129 estimate D2E/DX2 ! ! D79 D(19,22,24,42) 34.7165 estimate D2E/DX2 ! ! D80 D(40,22,24,11) 39.9276 estimate D2E/DX2 ! ! D81 D(40,22,24,25) -84.2812 estimate D2E/DX2 ! ! D82 D(40,22,24,42) 159.6225 estimate D2E/DX2 ! ! D83 D(13,23,25,12) -141.154 estimate D2E/DX2 ! ! D84 D(13,23,25,24) -16.5707 estimate D2E/DX2 ! ! D85 D(13,23,25,43) 100.8805 estimate D2E/DX2 ! ! D86 D(21,23,25,12) 97.047 estimate D2E/DX2 ! ! D87 D(21,23,25,24) -138.3696 estimate D2E/DX2 ! ! D88 D(21,23,25,43) -20.9184 estimate D2E/DX2 ! ! D89 D(41,23,25,12) -24.9416 estimate D2E/DX2 ! ! D90 D(41,23,25,24) 99.6418 estimate D2E/DX2 ! ! D91 D(41,23,25,43) -142.907 estimate D2E/DX2 ! ! D92 D(11,24,25,12) -8.7379 estimate D2E/DX2 ! ! D93 D(11,24,25,23) -130.8673 estimate D2E/DX2 ! ! D94 D(11,24,25,43) 109.8441 estimate D2E/DX2 ! ! D95 D(22,24,25,12) 115.2526 estimate D2E/DX2 ! ! D96 D(22,24,25,23) -6.8767 estimate D2E/DX2 ! ! D97 D(22,24,25,43) -126.1654 estimate D2E/DX2 ! ! D98 D(42,24,25,12) -125.3306 estimate D2E/DX2 ! ! D99 D(42,24,25,23) 112.54 estimate D2E/DX2 ! ! D100 D(42,24,25,43) -6.7486 estimate D2E/DX2 ! ! D101 D(18,27,29,28) -179.0162 estimate D2E/DX2 ! ! D102 D(18,27,29,45) 1.8389 estimate D2E/DX2 ! ! D103 D(20,27,29,28) 1.478 estimate D2E/DX2 ! ! D104 D(20,27,29,45) -177.6668 estimate D2E/DX2 ! ! D105 D(19,28,29,27) 2.3187 estimate D2E/DX2 ! ! D106 D(19,28,29,45) -178.5319 estimate D2E/DX2 ! ! D107 D(44,28,29,27) -177.5671 estimate D2E/DX2 ! ! D108 D(44,28,29,45) 1.5822 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 241 maximum allowed number of steps= 270. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.640422 0.000000 3 P 2.625563 4.432500 0.000000 4 O 1.456861 1.449237 3.088629 0.000000 5 O 1.454786 3.781957 1.456279 2.364404 0.000000 6 O 3.138645 1.459382 4.834203 2.391662 4.340913 7 O 1.447069 3.132605 3.177534 2.421903 2.376616 8 O 3.208006 1.445096 5.432114 2.366735 4.478435 9 O 3.767225 5.728323 1.439854 4.325500 2.345549 10 O 3.159060 4.059306 1.444243 2.915839 2.404633 11 O 8.338451 7.365172 9.815481 8.213788 9.480667 12 O 7.439879 5.791931 8.781520 6.866081 8.571844 13 O 4.773829 4.250991 6.462752 4.826909 5.953448 14 O 1.440868 3.249571 3.751867 2.374412 2.326403 15 O 3.751270 1.439826 4.926690 2.318960 4.581210 16 O 3.191625 4.930920 1.441053 3.790286 2.400283 17 O 6.545955 7.142558 7.417750 7.158171 7.215593 18 N 8.626852 9.538366 10.115252 9.547555 9.413614 19 N 6.369806 6.430030 7.966457 6.802237 7.420308 20 N 7.312653 8.078552 8.586713 8.107539 8.085322 21 C 4.357603 2.515585 6.138931 3.676086 5.628659 22 C 6.095404 5.673134 7.628847 6.237066 7.198401 23 C 5.072605 3.824523 6.629160 4.703587 6.254963 24 C 7.063713 6.093978 8.736883 6.950639 8.277285 25 C 6.537210 5.084721 8.176705 6.125919 7.771563 26 C 6.615551 7.108145 7.879724 7.241158 7.457410 27 C 7.732044 8.438732 9.285746 8.540488 8.608913 28 C 6.780945 6.819719 8.669946 7.253377 7.928274 29 C 7.485157 7.856200 9.339832 8.145183 8.541724 30 H 2.038978 3.998490 3.409148 3.234554 2.630779 31 H 3.410811 2.037340 5.563023 2.605243 4.538847 32 H 4.046264 5.915257 2.029500 4.499922 2.631020 33 H 3.971309 4.662092 2.037766 3.660346 3.218996 34 H 8.722618 7.974841 10.235156 8.741913 9.852287 35 H 7.230976 5.327767 8.530219 6.483718 8.347476 36 H 8.901498 9.992049 10.181607 9.894085 9.564612 37 H 9.130473 9.982320 10.761223 10.040300 9.970569 38 H 5.101781 2.868197 6.677605 4.170496 6.291121 39 H 4.559011 2.793761 6.676565 3.993725 5.948544 40 H 6.411479 6.047344 7.593125 6.526940 7.369746 41 H 5.207630 4.077428 6.337362 4.800113 6.207316 42 H 7.374144 6.391284 9.281739 7.299104 8.669558 43 H 6.754799 5.064847 8.616731 6.252789 8.079131 44 H 6.823174 6.562765 8.900668 7.155094 8.079307 45 H 7.994947 8.322693 9.993072 8.651714 9.093558 6 7 8 9 10 6 O 0.000000 7 O 2.930026 0.000000 8 O 2.405273 3.782986 0.000000 9 O 6.246775 4.406078 6.613575 0.000000 10 O 4.584515 3.863264 5.219134 2.330488 0.000000 11 O 5.968714 7.226023 7.679959 11.192034 9.872825 12 O 4.492184 6.667324 6.278472 10.214073 8.464051 13 O 2.923630 3.671651 4.663522 7.830822 6.676789 14 O 3.924551 2.338083 3.161489 4.593308 4.375476 15 O 2.367785 4.378595 2.337681 6.142190 4.131120 16 O 4.904498 3.069258 6.041891 2.323930 2.352669 17 O 5.921870 5.103059 7.738619 8.502436 8.052504 18 N 8.605330 7.365602 9.521997 11.001008 11.049293 19 N 5.202301 5.056232 6.663791 9.194719 8.474159 20 N 6.989196 5.922070 8.335170 9.587969 9.394175 21 C 1.335479 3.955794 2.967193 7.560401 5.880278 22 C 4.310118 4.872673 6.051195 8.959692 7.902754 23 C 2.400933 4.244051 4.377342 8.058591 6.528294 24 C 4.742301 6.010593 6.322511 10.122804 8.825928 25 C 3.763738 5.709607 5.393675 9.606752 8.037494 26 C 5.914554 5.201791 7.482361 8.997523 8.535924 27 C 7.432904 6.432669 8.476682 10.280466 10.114829 28 C 5.736755 5.583250 6.768831 9.868543 9.226537 29 C 6.874254 6.284909 7.727578 10.428828 10.052172 30 H 3.738492 0.879450 4.545834 4.467313 4.345814 31 H 3.220594 4.242887 0.879218 6.614728 5.342115 32 H 6.614588 4.908162 6.695092 0.880135 2.614114 33 H 5.060958 4.521223 5.908658 2.674491 0.879568 34 H 6.592187 7.533561 8.226813 11.575125 10.414187 35 H 4.153653 6.629865 5.847048 9.961840 8.071018 36 H 9.060957 7.615096 10.066869 10.989470 11.177914 37 H 9.100229 7.935216 9.839741 11.642806 11.694905 38 H 1.990808 4.866764 3.353038 8.090225 6.193041 39 H 1.997883 4.218631 2.679200 8.057512 6.531461 40 H 4.625126 5.144208 6.644351 8.908736 7.820724 41 H 2.642971 4.355209 4.928783 7.758913 6.148274 42 H 5.163640 6.383047 6.373785 10.652871 9.422242 43 H 3.935144 6.086500 5.106421 10.043672 8.437141 44 H 5.536971 5.760463 6.354827 10.141636 9.359808 45 H 7.434798 6.893870 8.029744 11.059696 10.714684 11 12 13 14 15 11 O 0.000000 12 O 2.727597 0.000000 13 O 3.587922 3.527827 0.000000 14 O 8.876199 8.156782 5.324622 0.000000 15 O 8.031074 6.043036 5.275943 4.444271 0.000000 16 O 9.118286 8.320069 5.956626 4.431750 5.531612 17 O 4.576857 5.876229 3.493058 7.171696 8.206291 18 N 6.735355 8.752893 6.095248 8.526685 10.872235 19 N 3.334497 4.839931 2.338153 6.698350 7.564731 20 N 5.229657 7.029766 4.380862 7.546532 9.317020 21 C 4.948037 3.370779 2.468498 4.952331 3.158325 22 C 2.491724 3.460135 1.434780 6.617719 6.635520 23 C 3.579423 2.453610 1.434608 5.768024 4.519928 24 C 1.425612 2.504902 2.340553 7.520590 6.871692 25 C 2.489116 1.425772 2.361209 7.094827 5.639151 26 C 4.228990 5.803063 3.227592 7.022798 8.265414 27 C 5.564789 7.485720 4.838815 7.737955 9.735505 28 C 3.869809 5.491259 3.069346 6.832043 8.027299 29 C 4.987778 6.818406 4.308807 7.386191 9.138205 30 H 7.433766 7.169584 3.957292 2.642682 5.256131 31 H 8.539642 7.130198 5.501892 3.126745 2.659545 32 H 11.814952 10.741530 8.398334 4.694864 6.241799 33 H 10.112214 8.631848 7.085340 5.234506 4.564576 34 H 0.979988 3.698303 3.960082 9.181586 8.752213 35 H 3.695648 0.981354 3.888065 7.976781 5.381090 36 H 7.284570 9.293955 6.592602 8.862886 11.322372 37 H 7.156205 9.216686 6.626973 8.904227 11.332865 38 H 5.251483 3.153496 3.390423 5.747366 2.992487 39 H 5.073439 3.824013 2.672404 4.832783 3.603043 40 H 2.534634 3.419934 2.054290 7.127027 6.889798 41 H 3.857449 2.514877 2.060719 6.131990 4.587109 42 H 2.014748 3.230278 2.852828 7.630293 7.239176 43 H 3.132017 2.022743 2.973578 7.141708 5.579394 44 H 3.802713 5.209611 3.087294 6.783096 7.730518 45 H 5.589632 7.412197 5.017624 7.733659 9.618896 16 17 18 19 20 16 O 0.000000 17 O 6.354875 0.000000 18 N 9.349973 4.329497 0.000000 19 N 7.235183 2.286761 3.979506 0.000000 20 N 7.685870 2.123369 2.210867 2.311759 0.000000 21 C 6.089671 5.843737 8.400631 4.751637 6.817297 22 C 6.940709 2.815709 5.404857 1.427810 3.623440 23 C 6.238468 4.601056 7.471383 3.584921 5.721210 24 C 8.166451 4.234726 6.339924 2.599976 4.828222 25 C 7.765888 5.142722 7.638861 3.750086 6.036052 26 C 6.973287 1.223547 3.434471 1.346754 1.312663 27 C 8.525033 3.335491 1.282308 2.698724 1.292475 28 C 8.086258 3.448488 3.510881 1.342816 2.628012 29 C 8.732365 3.895050 2.315951 2.361406 2.301199 30 H 3.111527 4.789962 6.825850 4.940978 5.465841 31 H 6.350987 8.490214 10.103699 7.434662 9.015534 32 H 3.149795 9.265643 11.624942 9.834746 10.282745 33 H 2.575661 8.309794 11.539827 8.880332 9.791774 34 H 9.484878 4.351725 6.031889 3.073656 4.689646 35 H 8.194262 6.535338 9.485502 5.535708 7.750509 36 H 9.337268 4.379511 0.935564 4.501381 2.392035 37 H 10.074525 5.184389 0.935686 4.545930 3.063178 38 H 6.693735 6.692124 9.390397 5.634577 7.770262 39 H 6.726230 6.148825 8.135182 4.708416 6.789063 40 H 6.752177 2.461425 5.842260 2.082151 3.832655 41 H 5.812225 4.514514 7.926213 4.036170 5.989252 42 H 8.808394 4.817912 6.129813 2.799245 4.960563 43 H 8.365195 6.011185 8.044622 4.346137 6.656768 44 H 8.449180 4.300140 4.297623 2.048418 3.618807 45 H 9.479798 4.888828 2.577626 3.260191 3.206793 21 22 23 24 25 21 C 0.000000 22 C 3.687037 0.000000 23 C 1.545778 2.321849 0.000000 24 C 3.728870 1.553513 2.448486 0.000000 25 C 2.579843 2.442934 1.548421 1.544824 0.000000 26 C 5.690956 2.420860 4.501121 3.756931 4.863364 27 C 7.172652 4.125229 6.200425 5.093770 6.368461 28 C 5.206309 2.419758 4.283818 3.063783 4.254759 29 C 6.456253 3.670877 5.594500 4.357203 5.601284 30 H 4.660634 4.989376 4.755491 6.263850 6.165469 31 H 3.838400 6.889089 5.256190 7.173177 6.256062 32 H 7.946261 9.587834 8.578790 10.698659 10.119943 33 H 6.299090 8.244481 6.854123 9.152268 8.336640 34 H 5.634221 2.663817 4.256233 1.928676 3.296723 35 H 3.059055 4.136269 2.575610 3.305592 1.924071 36 H 8.945050 5.903289 7.979551 6.949342 8.234595 37 H 8.841359 5.959073 7.982585 6.748126 8.059153 38 H 1.094420 4.441014 2.160198 4.200827 2.784881 39 H 1.094985 3.835510 2.140159 3.744729 2.780836 40 H 4.109910 1.099838 2.611400 2.112229 2.810791 41 H 2.163764 2.729746 1.097458 3.033333 2.188389 42 H 4.096175 2.212452 3.107517 1.091229 2.143612 43 H 2.621683 3.219991 2.200035 2.162455 1.095225 44 H 4.862381 2.644052 4.107060 2.849616 3.902670 45 H 6.975419 4.467464 6.243815 4.948879 6.156081 26 27 28 29 30 26 C 0.000000 27 C 2.284980 0.000000 28 C 2.291145 2.319454 0.000000 29 C 2.680223 1.367002 1.350431 0.000000 30 H 4.896214 5.986816 5.448007 5.986995 0.000000 31 H 8.223190 9.111493 7.476225 8.363490 4.966886 32 H 9.702216 10.913717 10.442347 11.001943 5.022493 33 H 8.893333 10.590640 9.721499 10.577289 4.977908 34 H 3.866481 4.935225 3.474087 4.414271 7.636690 35 H 6.503996 8.208157 6.162848 7.509301 7.228590 36 H 3.702736 1.931362 4.249448 3.161949 7.004861 37 H 4.204803 1.931158 3.829757 2.502338 7.416722 38 H 6.597906 8.144676 6.108469 7.397675 5.622191 39 H 5.780582 6.946228 4.874594 6.071827 4.865977 40 H 2.542035 4.604110 3.306095 4.422693 5.246114 41 H 4.703264 6.662750 4.972011 6.245237 4.864042 42 H 4.090712 4.942895 2.747195 3.970605 6.613022 43 H 5.579562 6.806148 4.549080 5.861198 6.592270 44 H 3.208432 3.199572 0.992855 1.992376 5.746745 45 H 3.675236 2.070481 2.050548 0.995265 6.607596 31 32 33 34 35 31 H 0.000000 32 H 6.582041 0.000000 33 H 6.071554 3.000753 0.000000 34 H 9.071290 12.218072 10.681537 0.000000 35 H 6.667115 10.435544 8.223178 4.659100 0.000000 36 H 10.643100 11.642210 11.633777 6.583338 10.030202 37 H 10.387850 12.228315 12.224451 6.420840 9.946596 38 H 4.152889 8.433993 6.523801 6.052866 2.548776 39 H 3.516547 8.388725 7.046910 5.666288 3.603419 40 H 7.496005 9.594567 8.053087 2.777489 4.128246 41 H 5.789627 8.332396 6.346495 4.581004 2.580023 42 H 7.178478 11.184160 9.823343 2.199978 3.940221 43 H 5.922241 10.484278 8.799829 3.862777 2.217964 44 H 7.051037 10.659487 9.886836 3.524313 5.823272 45 H 8.610776 11.585536 11.285120 4.996022 8.079519 36 37 38 39 40 36 H 0.000000 37 H 1.615885 0.000000 38 H 9.943766 9.824650 0.000000 39 H 8.761084 8.471751 1.777999 0.000000 40 H 6.203869 6.500254 4.744825 4.507636 0.000000 41 H 8.333710 8.528078 2.513346 3.045090 2.559494 42 H 6.846937 6.394983 4.599598 3.810753 3.030571 43 H 8.721393 8.358426 2.697103 2.459682 3.795074 44 H 5.103465 4.462309 5.707191 4.366764 3.676351 45 H 3.505380 2.386538 7.900025 6.454894 5.300769 41 42 43 44 45 41 H 0.000000 42 H 3.904565 0.000000 43 H 3.034969 2.230466 0.000000 44 H 4.956427 2.235611 3.970847 0.000000 45 H 6.990303 4.370924 6.260492 2.295357 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.682290 -0.754089 0.883989 2 15 0 2.248823 1.850327 0.914775 3 15 0 4.250130 -1.580216 -1.053270 4 8 0 3.031018 0.648806 0.703106 5 8 0 3.739502 -1.572532 0.310529 6 8 0 1.006897 1.796549 0.150233 7 8 0 1.409970 -1.102299 0.289044 8 8 0 2.002399 2.028978 2.327454 9 8 0 5.333990 -2.525607 -1.121552 10 8 0 4.764768 -0.289048 -1.445534 11 8 0 -4.759876 2.305826 -1.302525 12 8 0 -2.575779 3.923984 -1.528508 13 8 0 -1.708720 0.772257 -0.201712 14 8 0 2.621872 -1.070979 2.288280 15 8 0 3.049969 2.954228 0.453617 16 8 0 3.247610 -1.999672 -1.999655 17 8 0 -3.106434 -1.913486 -1.943732 18 7 0 -5.332759 -3.931829 1.173047 19 7 0 -3.602627 -0.597539 -0.140581 20 7 0 -4.220613 -2.812722 -0.375715 21 6 0 -0.079228 2.562471 0.281373 22 6 0 -3.050240 0.602835 -0.681517 23 6 0 -1.259197 2.077643 -0.591578 24 6 0 -3.698903 1.987140 -0.405226 25 6 0 -2.513800 2.976296 -0.465083 26 6 0 -3.625265 -1.742779 -0.848861 27 6 0 -4.760542 -2.847267 0.798071 28 6 0 -4.094111 -0.647348 1.108064 29 6 0 -4.701676 -1.745928 1.605710 30 1 0 1.134292 -1.937404 0.283241 31 1 0 2.665395 1.994260 2.903871 32 1 0 6.051285 -2.411390 -0.624480 33 1 0 5.004302 -0.136727 -2.278037 34 1 0 -5.461913 1.649546 -1.110646 35 1 0 -1.760405 4.461024 -1.429463 36 1 0 -5.294905 -4.696028 0.634673 37 1 0 -5.793521 -3.965023 1.986745 38 1 0 0.161533 3.592839 0.001854 39 1 0 -0.424246 2.553997 1.320547 40 1 0 -3.004722 0.540288 -1.778632 41 1 0 -0.926948 2.028113 -1.636361 42 1 0 -4.131278 2.051188 0.594639 43 1 0 -2.496191 3.562265 0.460037 44 1 0 -4.031108 0.126276 1.727175 45 1 0 -5.077922 -1.753347 2.527088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1889831 0.0799207 0.0656587 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3897.8202078054 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2593.85809092 A.U. after 15 cycles Convg = 0.5904D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24988 -77.23148 -77.23109 -19.24382 -19.24376 Alpha occ. eigenvalues -- -19.20926 -19.20546 -19.20476 -19.20159 -19.19902 Alpha occ. eigenvalues -- -19.16719 -19.16491 -19.16191 -19.07365 -19.07085 Alpha occ. eigenvalues -- -19.06715 -19.05561 -14.40816 -14.35908 -14.28965 Alpha occ. eigenvalues -- -10.28767 -10.28029 -10.27749 -10.26561 -10.26558 Alpha occ. eigenvalues -- -10.26340 -10.25840 -10.25568 -10.19270 -6.71086 Alpha occ. eigenvalues -- -6.69358 -6.69205 -4.87525 -4.87363 -4.86981 Alpha occ. eigenvalues -- -4.85748 -4.85658 -4.85652 -4.85481 -4.85266 Alpha occ. eigenvalues -- -4.85100 -1.25260 -1.21615 -1.17196 -1.14623 Alpha occ. eigenvalues -- -1.13065 -1.12225 -1.12134 -1.07823 -1.05071 Alpha occ. eigenvalues -- -1.03669 -1.02718 -0.99881 -0.97027 -0.96846 Alpha occ. eigenvalues -- -0.95047 -0.94315 -0.89535 -0.81677 -0.80668 Alpha occ. eigenvalues -- -0.78191 -0.77675 -0.74441 -0.72784 -0.70274 Alpha occ. eigenvalues -- -0.68844 -0.67823 -0.67155 -0.66805 -0.66472 Alpha occ. eigenvalues -- -0.63813 -0.61029 -0.60677 -0.59088 -0.57165 Alpha occ. eigenvalues -- -0.56036 -0.55525 -0.54958 -0.53648 -0.53304 Alpha occ. eigenvalues -- -0.52855 -0.51643 -0.51218 -0.49894 -0.49507 Alpha occ. eigenvalues -- -0.48986 -0.48473 -0.47536 -0.47236 -0.46234 Alpha occ. eigenvalues -- -0.46034 -0.45769 -0.45032 -0.44361 -0.44071 Alpha occ. eigenvalues -- -0.43959 -0.42046 -0.41524 -0.40053 -0.39747 Alpha occ. eigenvalues -- -0.38836 -0.38810 -0.38238 -0.37621 -0.36785 Alpha occ. eigenvalues -- -0.36099 -0.35850 -0.34968 -0.34495 -0.33702 Alpha occ. eigenvalues -- -0.32865 -0.29603 -0.28699 -0.27891 -0.27735 Alpha occ. eigenvalues -- -0.27480 -0.27215 -0.26730 -0.26384 -0.26279 Alpha occ. eigenvalues -- -0.25949 -0.25472 -0.22191 -0.22066 Alpha virt. eigenvalues -- -0.03982 0.02319 0.03244 0.03702 0.05524 Alpha virt. eigenvalues -- 0.06280 0.07344 0.07750 0.08022 0.08039 Alpha virt. eigenvalues -- 0.09125 0.11156 0.11443 0.11611 0.12550 Alpha virt. eigenvalues -- 0.12978 0.13826 0.14429 0.14464 0.15134 Alpha virt. eigenvalues -- 0.15771 0.15968 0.16795 0.17372 0.18248 Alpha virt. eigenvalues -- 0.18724 0.19576 0.20089 0.20734 0.20957 Alpha virt. eigenvalues -- 0.21424 0.22400 0.22653 0.23437 0.24412 Alpha virt. eigenvalues -- 0.24833 0.25919 0.26647 0.27172 0.27386 Alpha virt. eigenvalues -- 0.28866 0.29483 0.32229 0.32636 0.33424 Alpha virt. eigenvalues -- 0.34611 0.35288 0.35986 0.36564 0.36897 Alpha virt. eigenvalues -- 0.37691 0.38950 0.39308 0.41716 0.41974 Alpha virt. eigenvalues -- 0.42140 0.43965 0.44598 0.45291 0.46930 Alpha virt. eigenvalues -- 0.48015 0.49768 0.50405 0.52297 0.53893 Alpha virt. eigenvalues -- 0.54176 0.55353 0.56509 0.56776 0.57261 Alpha virt. eigenvalues -- 0.58056 0.58900 0.60010 0.60587 0.60903 Alpha virt. eigenvalues -- 0.61687 0.63138 0.63359 0.64075 0.64670 Alpha virt. eigenvalues -- 0.64978 0.65597 0.66287 0.66480 0.67500 Alpha virt. eigenvalues -- 0.68864 0.69582 0.71197 0.72444 0.72722 Alpha virt. eigenvalues -- 0.74531 0.74918 0.75231 0.78202 0.78596 Alpha virt. eigenvalues -- 0.79118 0.79350 0.80019 0.81436 0.82160 Alpha virt. eigenvalues -- 0.82542 0.83241 0.83325 0.83840 0.84894 Alpha virt. eigenvalues -- 0.85393 0.85681 0.86376 0.86677 0.87584 Alpha virt. eigenvalues -- 0.88226 0.88962 0.89263 0.90396 0.91291 Alpha virt. eigenvalues -- 0.91460 0.92970 0.93300 0.94040 0.94421 Alpha virt. eigenvalues -- 0.95405 0.96007 0.96746 0.96773 0.97095 Alpha virt. eigenvalues -- 0.97584 0.97938 0.98482 0.99964 1.00262 Alpha virt. eigenvalues -- 1.00737 1.01648 1.02088 1.02810 1.03106 Alpha virt. eigenvalues -- 1.04310 1.05517 1.05829 1.06411 1.07570 Alpha virt. eigenvalues -- 1.07737 1.08380 1.09866 1.10035 1.10638 Alpha virt. eigenvalues -- 1.12285 1.12531 1.13227 1.13947 1.15109 Alpha virt. eigenvalues -- 1.16554 1.16955 1.17493 1.17873 1.18804 Alpha virt. eigenvalues -- 1.19747 1.20686 1.20992 1.22329 1.23210 Alpha virt. eigenvalues -- 1.24369 1.25488 1.25807 1.25993 1.27003 Alpha virt. eigenvalues -- 1.27291 1.28192 1.29187 1.30886 1.31549 Alpha virt. eigenvalues -- 1.31913 1.32590 1.33111 1.33798 1.34103 Alpha virt. eigenvalues -- 1.35688 1.36022 1.37188 1.37658 1.39785 Alpha virt. eigenvalues -- 1.40331 1.40807 1.41440 1.42249 1.44556 Alpha virt. eigenvalues -- 1.45105 1.46072 1.46888 1.46981 1.48460 Alpha virt. eigenvalues -- 1.48677 1.49552 1.51429 1.54941 1.58365 Alpha virt. eigenvalues -- 1.59093 1.59582 1.62140 1.63128 1.63256 Alpha virt. eigenvalues -- 1.64906 1.65293 1.65922 1.66263 1.66991 Alpha virt. eigenvalues -- 1.67936 1.69549 1.69997 1.71055 1.72670 Alpha virt. eigenvalues -- 1.72949 1.73945 1.74632 1.74992 1.76255 Alpha virt. eigenvalues -- 1.77202 1.78067 1.78236 1.79231 1.79276 Alpha virt. eigenvalues -- 1.80967 1.81691 1.82449 1.84003 1.84566 Alpha virt. eigenvalues -- 1.85437 1.86493 1.87503 1.87658 1.88898 Alpha virt. eigenvalues -- 1.89725 1.89980 1.90445 1.91384 1.91829 Alpha virt. eigenvalues -- 1.92258 1.92584 1.93500 1.94031 1.96734 Alpha virt. eigenvalues -- 1.97121 1.98688 1.99895 2.02051 2.02329 Alpha virt. eigenvalues -- 2.03141 2.04486 2.05149 2.06133 2.07027 Alpha virt. eigenvalues -- 2.07859 2.10115 2.10802 2.12683 2.13835 Alpha virt. eigenvalues -- 2.15453 2.17027 2.18509 2.19657 2.20788 Alpha virt. eigenvalues -- 2.20918 2.21234 2.21990 2.23486 2.23948 Alpha virt. eigenvalues -- 2.26217 2.27105 2.28380 2.29657 2.29803 Alpha virt. eigenvalues -- 2.31867 2.32445 2.33784 2.34486 2.36375 Alpha virt. eigenvalues -- 2.37210 2.37859 2.39653 2.41417 2.44644 Alpha virt. eigenvalues -- 2.47983 2.49151 2.50097 2.50268 2.51667 Alpha virt. eigenvalues -- 2.52382 2.54272 2.55150 2.55412 2.56832 Alpha virt. eigenvalues -- 2.57963 2.59486 2.60864 2.61326 2.62736 Alpha virt. eigenvalues -- 2.65962 2.68811 2.69496 2.70316 2.72473 Alpha virt. eigenvalues -- 2.72677 2.73660 2.76152 2.77358 2.78555 Alpha virt. eigenvalues -- 2.79388 2.80520 2.81173 2.82753 2.85055 Alpha virt. eigenvalues -- 2.87535 2.88367 2.89840 2.92038 2.92963 Alpha virt. eigenvalues -- 2.96432 2.97612 2.98671 3.00691 3.01864 Alpha virt. eigenvalues -- 3.05624 3.06610 3.10210 3.20369 3.38101 Alpha virt. eigenvalues -- 3.38251 3.42106 3.46796 3.60340 3.63469 Alpha virt. eigenvalues -- 3.68052 3.79057 3.79357 3.83644 3.89877 Alpha virt. eigenvalues -- 3.90279 3.93523 3.95334 3.96908 3.98307 Alpha virt. eigenvalues -- 4.01744 4.07796 4.14093 4.15216 4.21498 Alpha virt. eigenvalues -- 4.23164 4.26542 4.28757 4.33943 4.39344 Alpha virt. eigenvalues -- 4.47327 4.55511 4.63534 4.69124 4.78245 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.886805 2 P 0.866586 3 P 0.805578 4 O -0.312968 5 O -0.301545 6 O -0.370063 7 O -0.511196 8 O -0.522223 9 O -0.471202 10 O -0.518237 11 O -0.601953 12 O -0.606318 13 O -0.509445 14 O -0.544928 15 O -0.538298 16 O -0.567082 17 O -0.523036 18 N -0.728597 19 N -0.479661 20 N -0.531542 21 C -0.062395 22 C 0.234970 23 C 0.115766 24 C 0.093701 25 C 0.079840 26 C 0.661158 27 C 0.514675 28 C 0.118115 29 C -0.208038 30 H 0.464569 31 H 0.454647 32 H 0.432916 33 H 0.460707 34 H 0.398323 35 H 0.396413 36 H 0.347648 37 H 0.334742 38 H 0.161283 39 H 0.161856 40 H 0.198822 41 H 0.169001 42 H 0.127183 43 H 0.133836 44 H 0.167220 45 H 0.122368 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.886805 2 P 0.866586 3 P 0.805578 4 O -0.312968 5 O -0.301545 6 O -0.370063 7 O -0.046627 8 O -0.067576 9 O -0.038286 10 O -0.057530 11 O -0.203630 12 O -0.209905 13 O -0.509445 14 O -0.544928 15 O -0.538298 16 O -0.567082 17 O -0.523036 18 N -0.046207 19 N -0.479661 20 N -0.531542 21 C 0.260744 22 C 0.433792 23 C 0.284767 24 C 0.220884 25 C 0.213675 26 C 0.661158 27 C 0.514675 28 C 0.285335 29 C -0.085670 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 15914.3392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1974 Y= -0.0154 Z= 7.2715 Tot= 7.3694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.206264370 RMS 0.044262918 Step number 1 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00286 0.00977 0.01324 0.01351 Eigenvalues --- 0.01353 0.01976 0.02469 0.02523 0.02545 Eigenvalues --- 0.02578 0.02628 0.02642 0.02900 0.02915 Eigenvalues --- 0.02970 0.03249 0.03249 0.03451 0.04222 Eigenvalues --- 0.04422 0.04898 0.04987 0.05007 0.05231 Eigenvalues --- 0.05273 0.05306 0.05314 0.05334 0.05407 Eigenvalues --- 0.05436 0.05462 0.05473 0.05531 0.05613 Eigenvalues --- 0.06060 0.06161 0.06410 0.07746 0.09086 Eigenvalues --- 0.10850 0.11800 0.12627 0.12669 0.13223 Eigenvalues --- 0.13667 0.14073 0.14725 0.15004 0.15141 Eigenvalues --- 0.15450 0.15840 0.15924 0.15947 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16995 Eigenvalues --- 0.19340 0.20390 0.22122 0.22386 0.22450 Eigenvalues --- 0.22544 0.22654 0.22676 0.22771 0.22831 Eigenvalues --- 0.24483 0.24961 0.24992 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25707 0.27008 Eigenvalues --- 0.27652 0.28013 0.33700 0.33965 0.34216 Eigenvalues --- 0.34243 0.34307 0.34671 0.38006 0.38086 Eigenvalues --- 0.41306 0.41603 0.41626 0.48294 0.48531 Eigenvalues --- 0.48967 0.51123 0.51387 0.51761 0.54052 Eigenvalues --- 0.55803 0.58230 0.61050 0.61080 0.62031 Eigenvalues --- 0.67462 0.72356 0.76918 0.77107 0.77146 Eigenvalues --- 0.77224 0.91869 0.92940 0.93189 0.93829 Eigenvalues --- 0.93834 0.96281 0.97260 0.98163 0.98557 Eigenvalues --- 1.00048 1.00135 1.00616 1.006301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.699D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.448D+00. Angle between NR and scaled steps= 49.16 degrees. Angle between quadratic step and forces= 6.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05921501 RMS(Int)= 0.00035198 Iteration 2 RMS(Cart)= 0.00101859 RMS(Int)= 0.00004574 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00004574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75307 0.17376 0.00000 0.07308 0.07308 2.82614 R2 2.74915 0.19715 0.00000 0.08260 0.08260 2.83175 R3 2.73456 0.15860 0.00000 0.06551 0.06551 2.80007 R4 2.72285 0.06830 0.00000 0.02788 0.02788 2.75073 R5 2.73866 0.20626 0.00000 0.08554 0.08554 2.82420 R6 2.75783 0.13663 0.00000 0.05772 0.05772 2.81555 R7 2.73084 0.17460 0.00000 0.07185 0.07185 2.80269 R8 2.72088 0.07327 0.00000 0.02985 0.02985 2.75072 R9 2.75197 0.18658 0.00000 0.07838 0.07838 2.83035 R10 2.72093 0.19521 0.00000 0.07953 0.07953 2.80046 R11 2.72922 0.17897 0.00000 0.07353 0.07353 2.80275 R12 2.72319 0.06267 0.00000 0.02559 0.02559 2.74878 R13 2.52369 0.07264 0.00000 0.03577 0.03577 2.55946 R14 1.66192 0.11898 0.00000 0.05360 0.05360 1.71552 R15 1.66148 0.11828 0.00000 0.05326 0.05326 1.71474 R16 1.66321 0.12127 0.00000 0.05468 0.05468 1.71790 R17 1.66214 0.11640 0.00000 0.05244 0.05244 1.71459 R18 2.69402 -0.00386 0.00000 -0.00207 -0.00207 2.69194 R19 1.85191 -0.00888 0.00000 -0.00453 -0.00453 1.84738 R20 2.69432 0.00002 0.00000 0.00001 0.00001 2.69433 R21 1.85449 -0.01054 0.00000 -0.00538 -0.00538 1.84911 R22 2.71134 0.00042 0.00000 0.00014 0.00014 2.71148 R23 2.71102 -0.00734 0.00000 -0.00401 -0.00401 2.70701 R24 2.31217 0.02430 0.00000 0.01018 0.01018 2.32235 R25 2.42321 0.09424 0.00000 0.04339 0.04339 2.46660 R26 1.76796 0.08512 0.00000 0.04134 0.04134 1.80929 R27 1.76819 0.08320 0.00000 0.04041 0.04041 1.80860 R28 2.69817 0.00374 0.00000 0.00201 0.00201 2.70018 R29 2.54500 0.06960 0.00000 0.03485 0.03487 2.57986 R30 2.53755 0.03013 0.00000 0.01465 0.01463 2.55219 R31 2.48057 0.07281 0.00000 0.03533 0.03536 2.51593 R32 2.44242 0.04374 0.00000 0.02072 0.02073 2.46316 R33 2.92110 -0.01375 0.00000 -0.00795 -0.00795 2.91315 R34 2.06815 0.00391 0.00000 0.00218 0.00218 2.07034 R35 2.06922 0.00296 0.00000 0.00165 0.00165 2.07088 R36 2.93571 -0.00435 0.00000 -0.00246 -0.00246 2.93326 R37 2.07839 -0.00233 0.00000 -0.00131 -0.00131 2.07709 R38 2.92609 0.00163 0.00000 0.00093 0.00093 2.92702 R39 2.07390 0.00174 0.00000 0.00097 0.00097 2.07487 R40 2.91929 -0.00409 0.00000 -0.00228 -0.00229 2.91701 R41 2.06212 0.00576 0.00000 0.00321 0.00321 2.06533 R42 2.06967 0.00333 0.00000 0.00186 0.00186 2.07153 R43 2.58326 0.07569 0.00000 0.03841 0.03839 2.62165 R44 2.55194 0.01119 0.00000 0.00515 0.00512 2.55707 R45 1.87622 0.08343 0.00000 0.04305 0.04305 1.91927 R46 1.88078 0.08101 0.00000 0.04189 0.04189 1.92267 A1 1.89531 -0.01450 0.00000 -0.00940 -0.00955 1.88576 A2 1.97266 -0.03422 0.00000 -0.02105 -0.02114 1.95152 A3 1.92072 0.01011 0.00000 0.00636 0.00645 1.92717 A4 1.91932 0.00027 0.00000 -0.00028 -0.00051 1.91881 A5 1.86599 0.01062 0.00000 0.00704 0.00699 1.87298 A6 1.88695 0.03030 0.00000 0.01895 0.01896 1.90591 A7 1.93076 -0.02208 0.00000 -0.01394 -0.01411 1.91665 A8 1.91485 -0.00283 0.00000 -0.00233 -0.00259 1.91227 A9 1.86351 0.01024 0.00000 0.00675 0.00676 1.87026 A10 1.95150 -0.02799 0.00000 -0.01731 -0.01746 1.93403 A11 1.91131 0.02131 0.00000 0.01332 0.01341 1.92471 A12 1.88936 0.02432 0.00000 0.01538 0.01541 1.90477 A13 1.88791 -0.01273 0.00000 -0.00813 -0.00820 1.87970 A14 1.95475 -0.04016 0.00000 -0.02466 -0.02469 1.93005 A15 1.95264 0.00583 0.00000 0.00354 0.00360 1.95624 A16 1.88166 0.01001 0.00000 0.00575 0.00554 1.88720 A17 1.87698 0.01606 0.00000 0.01042 0.01033 1.88731 A18 1.90684 0.02297 0.00000 0.01431 0.01424 1.92108 A19 2.27974 0.04118 0.00000 0.02425 0.02425 2.30399 A20 2.24841 0.04465 0.00000 0.02629 0.02629 2.27470 A21 2.23893 0.00718 0.00000 0.00423 0.00423 2.24316 A22 2.10229 0.00711 0.00000 0.00442 0.00442 2.10671 A23 2.10299 0.00437 0.00000 0.00272 0.00272 2.10571 A24 2.09612 0.01373 0.00000 0.00853 0.00853 2.10466 A25 2.10474 -0.00110 0.00000 -0.00069 -0.00069 2.10406 A26 1.83403 0.00613 0.00000 0.00381 0.00381 1.83784 A27 1.82590 0.00719 0.00000 0.00447 0.00447 1.83037 A28 1.88551 -0.01192 0.00000 -0.00732 -0.00731 1.87819 A29 2.09964 -0.00446 0.00000 -0.00277 -0.00277 2.09687 A30 2.09907 0.00622 0.00000 0.00387 0.00387 2.10294 A31 2.08447 -0.00176 0.00000 -0.00109 -0.00109 2.08337 A32 2.12019 -0.01610 0.00000 -0.00935 -0.00935 2.11084 A33 2.12360 -0.00613 0.00000 -0.00349 -0.00348 2.12011 A34 2.03906 0.02220 0.00000 0.01282 0.01282 2.05188 A35 2.13957 -0.00757 0.00000 -0.00330 -0.00323 2.13634 A36 1.96653 -0.00765 0.00000 -0.00458 -0.00458 1.96195 A37 1.91342 0.00218 0.00000 0.00126 0.00126 1.91468 A38 1.92305 0.00350 0.00000 0.00217 0.00218 1.92522 A39 1.89545 0.00086 0.00000 0.00045 0.00045 1.89590 A40 1.86816 0.00278 0.00000 0.00170 0.00170 1.86986 A41 1.89546 -0.00157 0.00000 -0.00095 -0.00095 1.89451 A42 1.91167 -0.00156 0.00000 -0.00096 -0.00095 1.91072 A43 1.79847 0.00740 0.00000 0.00448 0.00447 1.80294 A44 1.87717 0.00260 0.00000 0.00183 0.00181 1.87898 A45 2.11791 -0.01084 0.00000 -0.00672 -0.00672 2.11119 A46 1.92423 -0.00309 0.00000 -0.00218 -0.00218 1.92205 A47 1.81869 0.00750 0.00000 0.00484 0.00482 1.82352 A48 1.95101 -0.00836 0.00000 -0.00520 -0.00520 1.94581 A49 1.82555 0.00697 0.00000 0.00424 0.00424 1.82978 A50 1.88863 0.00161 0.00000 0.00109 0.00109 1.88972 A51 1.97179 -0.00046 0.00000 -0.00023 -0.00023 1.97156 A52 1.89725 0.00411 0.00000 0.00255 0.00255 1.89980 A53 1.92758 -0.00394 0.00000 -0.00249 -0.00249 1.92509 A54 1.98013 0.00330 0.00000 0.00191 0.00190 1.98203 A55 1.98603 -0.00450 0.00000 -0.00286 -0.00286 1.98317 A56 1.84285 0.00477 0.00000 0.00326 0.00326 1.84612 A57 1.81662 -0.00381 0.00000 -0.00231 -0.00232 1.81430 A58 1.96135 -0.00256 0.00000 -0.00164 -0.00164 1.95971 A59 1.87747 0.00250 0.00000 0.00146 0.00146 1.87893 A60 1.93912 0.00792 0.00000 0.00491 0.00491 1.94403 A61 2.00551 -0.00831 0.00000 -0.00528 -0.00527 2.00024 A62 1.84948 0.00421 0.00000 0.00286 0.00286 1.85234 A63 1.82671 -0.00327 0.00000 -0.00202 -0.00202 1.82469 A64 1.94603 -0.00232 0.00000 -0.00147 -0.00147 1.94455 A65 1.89883 0.00148 0.00000 0.00080 0.00080 1.89963 A66 2.19213 -0.03888 0.00000 -0.02319 -0.02321 2.16892 A67 1.98356 0.06178 0.00000 0.03608 0.03605 2.01961 A68 2.10736 -0.02287 0.00000 -0.01287 -0.01283 2.09454 A69 2.06530 0.00016 0.00000 0.00002 0.00002 2.06532 A70 2.12688 -0.00657 0.00000 -0.00394 -0.00394 2.12294 A71 2.09097 0.00642 0.00000 0.00392 0.00392 2.09489 A72 2.13828 0.00004 0.00000 -0.00090 -0.00095 2.13733 A73 2.12670 -0.01349 0.00000 -0.00793 -0.00790 2.11879 A74 2.01821 0.01345 0.00000 0.00882 0.00885 2.02706 A75 2.04549 0.00185 0.00000 0.00035 0.00030 2.04579 A76 2.12312 0.00369 0.00000 0.00269 0.00272 2.12584 A77 2.11448 -0.00553 0.00000 -0.00304 -0.00301 2.11147 D1 2.96820 -0.01303 0.00000 -0.00839 -0.00825 2.95995 D2 0.83351 0.01982 0.00000 0.01273 0.01259 0.84610 D3 -1.27796 -0.00296 0.00000 -0.00179 -0.00179 -1.27976 D4 -1.00632 0.01943 0.00000 0.01215 0.01213 -0.99420 D5 1.16044 -0.03279 0.00000 -0.02058 -0.02058 1.13986 D6 -3.07818 0.00934 0.00000 0.00576 0.00578 -3.07240 D7 3.05470 -0.01855 0.00000 -0.01189 -0.01178 3.04292 D8 0.93349 0.02341 0.00000 0.01486 0.01485 0.94834 D9 -1.09796 -0.00665 0.00000 -0.00417 -0.00426 -1.10222 D10 -0.96680 0.02289 0.00000 0.01439 0.01434 -0.95247 D11 1.19426 -0.02966 0.00000 -0.01871 -0.01867 1.17559 D12 -3.04524 0.00335 0.00000 0.00204 0.00206 -3.04317 D13 2.88472 -0.01568 0.00000 -0.01009 -0.00993 2.87480 D14 0.74488 0.02343 0.00000 0.01505 0.01489 0.75977 D15 -1.34918 -0.00334 0.00000 -0.00203 -0.00203 -1.35121 D16 0.88274 0.02449 0.00000 0.01553 0.01548 0.89822 D17 3.03163 -0.02504 0.00000 -0.01588 -0.01579 3.01583 D18 -1.14468 0.00017 0.00000 0.00011 0.00006 -1.14462 D19 3.10138 -0.01081 0.00000 -0.00698 -0.00686 3.09452 D20 1.03016 0.00889 0.00000 0.00581 0.00571 1.03587 D21 -1.11759 0.00429 0.00000 0.00275 0.00273 -1.11486 D22 -1.06232 0.01964 0.00000 0.01223 0.01223 -1.05009 D23 1.05477 -0.03006 0.00000 -0.01870 -0.01876 1.03602 D24 3.10899 0.01068 0.00000 0.00664 0.00669 3.11569 D25 -3.00158 -0.00736 0.00000 -0.00465 -0.00459 -3.00617 D26 1.20669 0.02558 0.00000 0.01622 0.01627 1.22296 D27 -0.82815 -0.01127 0.00000 -0.00695 -0.00705 -0.83521 D28 -3.01161 0.00004 0.00000 0.00004 0.00004 -3.01156 D29 1.15855 0.00252 0.00000 0.00165 0.00165 1.16020 D30 -0.92657 0.00094 0.00000 0.00068 0.00068 -0.92589 D31 1.14439 0.00263 0.00000 0.00168 0.00169 1.14608 D32 -3.06601 -0.00325 0.00000 -0.00207 -0.00207 -3.06807 D33 -1.01100 0.00042 0.00000 0.00026 0.00025 -1.01075 D34 -1.06394 -0.00334 0.00000 -0.00217 -0.00218 -1.06612 D35 -3.13352 0.00082 0.00000 0.00049 0.00049 -3.13303 D36 1.05257 0.00099 0.00000 0.00063 0.00064 1.05321 D37 -2.98842 0.00445 0.00000 0.00275 0.00275 -2.98567 D38 -0.71164 -0.00483 0.00000 -0.00306 -0.00307 -0.71471 D39 1.20337 0.00752 0.00000 0.00484 0.00484 1.20821 D40 2.77638 0.00229 0.00000 0.00151 0.00151 2.77789 D41 0.63699 0.00311 0.00000 0.00202 0.00202 0.63901 D42 -1.41813 0.00335 0.00000 0.00222 0.00222 -1.41592 D43 0.08636 -0.00185 0.00000 -0.00126 -0.00125 0.08511 D44 -3.04673 -0.00175 0.00000 -0.00117 -0.00117 -3.04790 D45 -3.05273 -0.00148 0.00000 -0.00101 -0.00101 -3.05374 D46 0.09737 -0.00138 0.00000 -0.00092 -0.00093 0.09644 D47 -1.71743 -0.00093 0.00000 -0.00072 -0.00072 -1.71815 D48 2.47541 -0.00163 0.00000 -0.00102 -0.00102 2.47438 D49 0.34488 -0.00055 0.00000 -0.00037 -0.00038 0.34451 D50 1.39549 -0.00168 0.00000 -0.00124 -0.00124 1.39425 D51 -0.69487 -0.00238 0.00000 -0.00154 -0.00154 -0.69641 D52 -2.82539 -0.00130 0.00000 -0.00089 -0.00090 -2.82628 D53 0.10348 -0.00326 0.00000 -0.00219 -0.00218 0.10130 D54 -3.05674 -0.00085 0.00000 -0.00051 -0.00051 -3.05724 D55 -3.01076 -0.00213 0.00000 -0.00146 -0.00145 -3.01221 D56 0.11221 0.00027 0.00000 0.00022 0.00023 0.11244 D57 3.06147 0.00157 0.00000 0.00112 0.00113 3.06260 D58 -0.08223 0.00071 0.00000 0.00050 0.00051 -0.08172 D59 -0.10753 0.00028 0.00000 0.00029 0.00029 -0.10724 D60 3.03195 -0.00058 0.00000 -0.00033 -0.00033 3.03162 D61 3.07362 0.00085 0.00000 0.00059 0.00061 3.07424 D62 -0.05144 -0.00038 0.00000 -0.00037 -0.00037 -0.05181 D63 3.12948 0.00166 0.00000 0.00104 0.00104 3.13052 D64 -0.02043 0.00150 0.00000 0.00092 0.00092 -0.01951 D65 1.10687 0.00065 0.00000 0.00056 0.00056 1.10743 D66 -3.12278 0.00349 0.00000 0.00224 0.00224 -3.12053 D67 -0.97673 0.00111 0.00000 0.00074 0.00074 -0.97598 D68 -3.05307 -0.00099 0.00000 -0.00052 -0.00052 -3.05359 D69 -0.99953 0.00185 0.00000 0.00116 0.00116 -0.99836 D70 1.14652 -0.00053 0.00000 -0.00034 -0.00034 1.14619 D71 -1.00972 -0.00091 0.00000 -0.00049 -0.00049 -1.01021 D72 1.04382 0.00194 0.00000 0.00119 0.00119 1.04502 D73 -3.09331 -0.00044 0.00000 -0.00031 -0.00030 -3.09362 D74 2.65529 -0.00047 0.00000 -0.00034 -0.00034 2.65496 D75 0.48744 0.00579 0.00000 0.00369 0.00369 0.49114 D76 -1.53882 0.00628 0.00000 0.00409 0.00410 -1.53472 D77 -1.48315 -0.00335 0.00000 -0.00221 -0.00221 -1.48536 D78 2.63218 0.00291 0.00000 0.00182 0.00182 2.63400 D79 0.60592 0.00339 0.00000 0.00223 0.00222 0.60814 D80 0.69687 -0.00868 0.00000 -0.00570 -0.00571 0.69115 D81 -1.47098 -0.00242 0.00000 -0.00167 -0.00168 -1.47267 D82 2.78594 -0.00193 0.00000 -0.00127 -0.00128 2.78466 D83 -2.46360 0.00339 0.00000 0.00230 0.00230 -2.46130 D84 -0.28921 -0.00425 0.00000 -0.00259 -0.00259 -0.29180 D85 1.76070 -0.00554 0.00000 -0.00354 -0.00354 1.75716 D86 1.69379 0.00931 0.00000 0.00601 0.00601 1.69980 D87 -2.41501 0.00167 0.00000 0.00112 0.00112 -2.41389 D88 -0.36509 0.00037 0.00000 0.00017 0.00017 -0.36493 D89 -0.43531 0.00720 0.00000 0.00469 0.00469 -0.43062 D90 1.73908 -0.00044 0.00000 -0.00019 -0.00020 1.73888 D91 -2.49420 -0.00173 0.00000 -0.00115 -0.00115 -2.49534 D92 -0.15251 0.00304 0.00000 0.00198 0.00198 -0.15053 D93 -2.28407 0.00042 0.00000 0.00042 0.00041 -2.28365 D94 1.91714 0.00415 0.00000 0.00282 0.00282 1.91996 D95 2.01154 0.00180 0.00000 0.00101 0.00102 2.01255 D96 -0.12002 -0.00082 0.00000 -0.00055 -0.00055 -0.12057 D97 -2.20200 0.00290 0.00000 0.00185 0.00186 -2.20014 D98 -2.18743 -0.00189 0.00000 -0.00136 -0.00136 -2.18879 D99 1.96419 -0.00451 0.00000 -0.00292 -0.00292 1.96127 D100 -0.11779 -0.00079 0.00000 -0.00051 -0.00051 -0.11830 D101 -3.12442 0.00057 0.00000 0.00033 0.00033 -3.12409 D102 0.03210 -0.00000 0.00000 -0.00001 -0.00001 0.03209 D103 0.02580 0.00070 0.00000 0.00044 0.00043 0.02623 D104 -3.10087 0.00013 0.00000 0.00010 0.00009 -3.10078 D105 0.04047 -0.00194 0.00000 -0.00128 -0.00129 0.03918 D106 -3.11597 -0.00129 0.00000 -0.00089 -0.00090 -3.11687 D107 -3.09913 -0.00111 0.00000 -0.00068 -0.00068 -3.09981 D108 0.02761 -0.00046 0.00000 -0.00029 -0.00029 0.02733 Item Value Threshold Converged? Maximum Force 0.206264 0.002500 NO RMS Force 0.044263 0.001667 NO Maximum Displacement 0.270520 0.010000 NO RMS Displacement 0.059636 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.731625 0.000000 3 P 2.719174 4.569493 0.000000 4 O 1.495531 1.494503 3.185423 0.000000 5 O 1.498496 3.890584 1.497758 2.422927 0.000000 6 O 3.224366 1.489925 4.979740 2.441946 4.451138 7 O 1.481735 3.221846 3.279462 2.465572 2.440383 8 O 3.308224 1.483118 5.598306 2.432631 4.611296 9 O 3.877551 5.891992 1.481937 4.447348 2.406034 10 O 3.248070 4.159885 1.483153 2.990201 2.450514 11 O 8.390251 7.400335 9.937087 8.254160 9.563565 12 O 7.525634 5.842034 8.920319 6.933628 8.679968 13 O 4.820522 4.275079 6.599147 4.853584 6.041727 14 O 1.455621 3.353515 3.849242 2.423720 2.379628 15 O 3.847066 1.455620 5.046482 2.374010 4.682331 16 O 3.294364 5.079334 1.454594 3.893320 2.448943 17 O 6.515987 7.137238 7.476919 7.133237 7.224244 18 N 8.637889 9.585651 10.241616 9.572514 9.477578 19 N 6.388661 6.451857 8.085876 6.815932 7.486655 20 N 7.307252 8.111046 8.685386 8.115899 8.125892 21 C 4.459719 2.562814 6.301709 3.747035 5.757739 22 C 6.130130 5.697754 7.750587 6.260072 7.272834 23 C 5.147420 3.862857 6.773781 4.754777 6.359988 24 C 7.123372 6.131161 8.872639 6.994642 8.372026 25 C 6.617665 5.128003 8.322071 6.184658 7.881266 26 C 6.610120 7.129889 7.970715 7.242695 7.494869 27 C 7.733998 8.468000 9.400418 8.550978 8.663917 28 C 6.810773 6.843136 8.807085 7.273474 8.011790 29 C 7.502602 7.878234 9.472411 8.159106 8.616781 30 H 2.096042 4.117837 3.517601 3.308935 2.710167 31 H 3.516533 2.096446 5.735801 2.684469 4.677173 32 H 4.159248 6.079789 2.096095 4.625764 2.701243 33 H 4.089650 4.775536 2.095502 3.755895 3.294419 34 H 8.767912 8.010040 10.354632 8.778516 9.931245 35 H 7.333749 5.387066 8.677881 6.565696 8.469107 36 H 8.911406 10.051314 10.300708 9.924701 9.621968 37 H 9.158638 10.039673 10.909058 10.079017 10.054975 38 H 5.209861 2.914546 6.835415 4.249012 6.420887 39 H 4.666212 2.839845 6.848230 4.065611 6.087755 40 H 6.434177 6.070007 7.695270 6.543812 7.425869 41 H 5.272280 4.112498 6.466211 4.845614 6.297119 42 H 7.437612 6.429155 9.425984 7.345402 8.772152 43 H 6.847027 5.109481 8.772736 6.318959 8.201906 44 H 6.868649 6.578689 9.051293 7.178949 8.179842 45 H 8.029543 8.354157 10.147104 8.679233 9.189050 6 7 8 9 10 6 O 0.000000 7 O 2.998908 0.000000 8 O 2.447398 3.887883 0.000000 9 O 6.427008 4.539620 6.799890 0.000000 10 O 4.710960 3.966664 5.348930 2.400763 0.000000 11 O 5.972349 7.245369 7.709729 11.358228 9.999509 12 O 4.510805 6.716166 6.334551 10.397721 8.601790 13 O 2.919344 3.701239 4.677680 8.008048 6.808143 14 O 4.022011 2.394376 3.273907 4.695860 4.465466 15 O 2.417020 4.471400 2.394540 6.289742 4.209978 16 O 5.062404 3.181042 6.220871 2.377787 2.407542 17 O 5.890689 5.037792 7.729568 8.614743 8.132516 18 N 8.635826 7.373522 9.536643 11.161698 11.190805 19 N 5.197856 5.055617 6.667756 9.356628 8.598304 20 N 7.001103 5.897591 8.347501 9.727410 9.512916 21 C 1.354408 4.037979 3.016106 7.759212 6.024816 22 C 4.305401 4.882137 6.065989 9.125251 8.027621 23 C 2.408922 4.293703 4.415146 8.244562 6.666946 24 C 4.748767 6.044441 6.350877 10.300357 8.960259 25 C 3.776218 5.762808 5.435212 9.793412 8.176120 26 C 5.912150 5.169624 7.491572 9.133038 8.643725 27 C 7.442081 6.425926 8.478025 10.432944 10.240681 28 C 5.736013 5.605983 6.764964 10.044167 9.359724 29 C 6.875040 6.299816 7.717288 10.598626 10.183552 30 H 3.830044 0.907812 4.682270 4.606650 4.465555 31 H 3.291232 4.361926 0.907403 6.800614 5.476861 32 H 6.800305 5.050827 6.877241 0.909073 2.695133 33 H 5.204985 4.653194 6.053855 2.762284 0.907319 34 H 6.596006 7.548062 8.253659 11.738681 10.540343 35 H 4.181818 6.694694 5.918017 10.153870 8.213399 36 H 9.104606 7.619689 10.096710 11.141561 11.320169 37 H 9.142118 7.966356 9.858861 11.822930 11.853111 38 H 2.008796 4.948313 3.411171 8.285970 6.332227 39 H 2.016321 4.315286 2.719140 8.261463 6.676888 40 H 4.618675 5.131326 6.663426 9.059011 7.936112 41 H 2.647730 4.384623 4.971049 7.934627 6.280671 42 H 5.172023 6.427178 6.396762 10.835661 9.559806 43 H 3.950217 6.156714 5.147003 10.237683 8.578249 44 H 5.528843 5.805880 6.339971 10.329988 9.495678 45 H 7.448135 6.934159 8.021337 11.248307 10.862237 11 12 13 14 15 11 O 0.000000 12 O 2.715252 0.000000 13 O 3.590158 3.531381 0.000000 14 O 8.939748 8.259081 5.378461 0.000000 15 O 8.091543 6.120170 5.322255 4.555572 0.000000 16 O 9.255746 8.464995 6.123397 4.543537 5.659085 17 O 4.559620 5.845595 3.477470 7.145799 8.220161 18 N 6.764994 8.781068 6.133060 8.517999 10.941643 19 N 3.330816 4.832294 2.338297 6.717987 7.609154 20 N 5.244863 7.043401 4.402435 7.531305 9.372219 21 C 4.939522 3.375217 2.458896 5.069312 3.226601 22 C 2.491263 3.453569 1.434853 6.659423 6.683330 23 C 3.574681 2.458140 1.432486 5.854523 4.581694 24 C 1.424516 2.499660 2.343709 7.591687 6.933169 25 C 2.484866 1.425777 2.363816 7.190524 5.706729 26 C 4.234320 5.803330 3.236380 7.016419 8.309245 27 C 5.573381 7.491987 4.853935 7.727538 9.786805 28 C 3.865742 5.481895 3.071495 6.860780 8.071730 29 C 4.985590 6.811164 4.313239 7.395749 9.181021 30 H 7.450203 7.222193 3.999735 2.721320 5.377921 31 H 8.594741 7.216796 5.539822 3.236917 2.735526 32 H 11.991140 10.938313 8.578609 4.792371 6.392525 33 H 10.265119 8.786523 7.247624 5.354137 4.646507 34 H 0.977592 3.684447 3.964401 9.237087 8.811925 35 H 3.681682 0.978509 3.894647 8.098777 5.467025 36 H 7.329769 9.338433 6.645615 8.851279 11.403888 37 H 7.195617 9.253687 6.675908 8.910448 11.411791 38 H 5.243650 3.159235 3.383716 5.873634 3.065893 39 H 5.067196 3.829351 2.664025 4.959770 3.666352 40 H 2.537570 3.417657 2.055165 7.156612 6.937255 41 H 3.850261 2.517811 2.060067 6.207439 4.647014 42 H 2.017481 3.228629 2.854077 7.705432 7.300897 43 H 3.130465 2.025590 2.974309 7.252432 5.647068 44 H 3.793439 5.185623 3.085510 6.832342 7.764177 45 H 5.600201 7.415369 5.036931 7.757390 9.669843 16 17 18 19 20 16 O 0.000000 17 O 6.442803 0.000000 18 N 9.515693 4.405573 0.000000 19 N 7.388076 2.294239 4.018550 0.000000 20 N 7.818895 2.168571 2.240011 2.335464 0.000000 21 C 6.264841 5.814914 8.428561 4.741432 6.830226 22 C 7.090012 2.802060 5.445017 1.428872 3.646401 23 C 6.401641 4.574080 7.504917 3.579160 5.738263 24 C 8.322566 4.218258 6.369939 2.594830 4.845301 25 C 7.926073 5.119932 7.670470 3.745221 6.054342 26 C 7.095663 1.228935 3.480914 1.365206 1.331374 27 C 8.677518 3.381999 1.305268 2.714499 1.303446 28 C 8.259541 3.474246 3.549298 1.350559 2.659664 29 C 8.903975 3.936006 2.351167 2.369954 2.330981 30 H 3.221430 4.706275 6.820383 4.938935 5.421225 31 H 6.537958 8.500718 10.122956 7.456730 9.039604 32 H 3.230026 9.387176 11.782583 9.999208 10.425151 33 H 2.648667 8.431527 11.727760 9.041840 9.954971 34 H 9.622259 4.341792 6.063086 3.073717 4.705705 35 H 8.343330 6.504496 9.517709 5.530821 7.767261 36 H 9.493660 4.466711 0.957438 4.555530 2.427190 37 H 10.263775 5.276940 0.957070 4.597617 3.112431 38 H 6.856755 6.662511 9.419740 5.625935 7.785072 39 H 6.912990 6.126439 8.159872 4.698487 6.802407 40 H 6.877237 2.432982 5.880193 2.081004 3.849135 41 H 5.955629 4.480905 7.961799 4.030919 6.004992 42 H 8.974918 4.806905 6.151569 2.790975 4.974168 43 H 8.535419 5.992217 8.073196 4.341011 6.675368 44 H 8.636252 4.335684 4.359482 2.069963 3.673630 45 H 9.675169 4.952247 2.619937 3.288735 3.256646 21 22 23 24 25 21 C 0.000000 22 C 3.675039 0.000000 23 C 1.541570 2.314015 0.000000 24 C 3.722364 1.552212 2.446008 0.000000 25 C 2.576552 2.438748 1.548914 1.543613 0.000000 26 C 5.690197 2.431350 4.503556 3.764659 4.869736 27 C 7.178815 4.142062 6.211087 5.102544 6.378531 28 C 5.195656 2.425031 4.278983 3.057138 4.247724 29 C 6.448577 3.678469 5.592741 4.352840 5.596780 30 H 4.761493 5.000764 4.816595 6.301286 6.227119 31 H 3.916558 6.926676 5.321970 7.225951 6.325293 32 H 8.150861 9.758907 8.771949 10.882928 10.314734 33 H 6.459984 8.401973 7.016270 9.313163 8.495911 34 H 5.626808 2.666737 4.252094 1.928698 3.293056 35 H 3.073135 4.130961 2.584716 3.301404 1.925228 36 H 8.989335 5.958285 8.028784 6.996039 8.283183 37 H 8.878171 6.011270 8.026400 6.787323 8.099226 38 H 1.095575 4.430735 2.157690 4.195411 2.781485 39 H 1.095860 3.825691 2.138411 3.739827 2.779573 40 H 4.100279 1.099147 2.606561 2.114397 2.810868 41 H 2.162345 2.721315 1.097973 3.029635 2.187393 42 H 4.090534 2.211423 3.106005 1.092927 2.144882 43 H 2.618253 3.216661 2.200155 2.162713 1.096207 44 H 4.837291 2.650490 4.091287 2.834197 3.880139 45 H 6.977661 4.492183 6.254880 4.957007 6.161817 26 27 28 29 30 26 C 0.000000 27 C 2.308983 0.000000 28 C 2.322539 2.339376 0.000000 29 C 2.712337 1.387318 1.353141 0.000000 30 H 4.848164 5.969830 5.477385 6.005153 0.000000 31 H 8.248829 9.121755 7.486748 8.362896 5.118001 32 H 9.843204 11.064982 10.616347 11.168087 5.174691 33 H 9.042178 10.760225 9.891149 10.748630 5.125694 34 H 3.874602 4.946219 3.475827 4.417257 7.645916 35 H 6.506314 8.218284 6.157034 7.505828 7.300022 36 H 3.756736 1.968622 4.306375 3.216643 6.988418 37 H 4.269606 1.971646 3.876404 2.545415 7.439946 38 H 6.598549 8.152240 6.098212 7.390295 5.721867 39 H 5.783376 6.951028 4.861558 6.060941 4.985591 40 H 2.540957 4.617457 3.311095 4.430176 5.226987 41 H 4.701345 6.674188 4.969692 6.246393 4.900272 42 H 4.099485 4.945756 2.731828 3.957108 6.664155 43 H 5.588467 6.814905 4.538825 5.852886 6.675742 44 H 3.257168 3.245114 1.015635 2.018296 5.809166 45 H 3.729505 2.108905 2.069639 1.017433 6.656530 31 32 33 34 35 31 H 0.000000 32 H 6.759342 0.000000 33 H 6.221905 3.098758 0.000000 34 H 9.121561 12.390759 10.836209 0.000000 35 H 6.770261 10.641870 8.377431 4.644339 0.000000 36 H 10.677028 11.792985 11.823979 6.629216 10.078632 37 H 10.408979 12.402659 12.428838 6.462574 9.987622 38 H 4.243041 8.638621 6.673713 6.045663 2.564178 39 H 3.583353 8.594869 7.208462 5.661865 3.618684 40 H 7.539231 9.754555 8.202463 2.780003 4.124871 41 H 5.861405 8.519486 6.503737 4.573302 2.585541 42 H 7.223353 11.370876 9.987149 2.204646 3.940617 43 H 5.989788 10.684329 8.958328 3.862365 2.223548 44 H 7.051256 10.844252 10.055386 3.527093 5.801383 45 H 8.608155 11.767282 11.472430 5.013002 8.085987 36 37 38 39 40 36 H 0.000000 37 H 1.652712 0.000000 38 H 9.989888 9.862189 0.000000 39 H 8.803343 8.503365 1.779042 0.000000 40 H 6.254695 6.552081 4.737599 4.500413 0.000000 41 H 8.383544 8.575552 2.512844 3.045483 2.552413 42 H 6.887062 6.423466 4.595536 3.805462 3.032549 43 H 8.768312 8.393199 2.692788 2.457345 3.795879 44 H 5.184929 4.528608 5.679525 4.336552 3.684469 45 H 3.569517 2.425781 7.901157 6.450874 5.326965 41 42 43 44 45 41 H 0.000000 42 H 3.902628 0.000000 43 H 3.034659 2.232472 0.000000 44 H 4.945904 2.205648 3.939555 0.000000 45 H 7.006212 4.366153 6.258430 2.324772 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.684383 -0.767681 0.908588 2 15 0 2.210175 1.922189 0.947305 3 15 0 4.363078 -1.563019 -1.077195 4 8 0 3.015647 0.680751 0.738528 5 8 0 3.797989 -1.571968 0.309844 6 8 0 0.948149 1.843930 0.159243 7 8 0 1.400580 -1.119026 0.257478 8 8 0 1.919743 2.088666 2.392148 9 8 0 5.499635 -2.513545 -1.106783 10 8 0 4.879110 -0.215792 -1.421337 11 8 0 -4.815094 2.235435 -1.357565 12 8 0 -2.676043 3.893523 -1.576199 13 8 0 -1.744998 0.776630 -0.201870 14 8 0 2.613944 -1.110018 2.321626 15 8 0 3.020962 3.041866 0.491479 16 8 0 3.388096 -1.992117 -2.067715 17 8 0 -3.053369 -1.927676 -1.953352 18 7 0 -5.318045 -4.006168 1.202624 19 7 0 -3.614579 -0.626756 -0.148863 20 7 0 -4.193141 -2.878366 -0.372274 21 6 0 -0.168266 2.601675 0.276980 22 6 0 -3.076429 0.577485 -0.698292 23 6 0 -1.324178 2.085858 -0.602928 24 6 0 -3.761052 1.947102 -0.443724 25 6 0 -2.598266 2.960721 -0.500713 26 6 0 -3.601472 -1.790848 -0.861958 27 6 0 -4.749086 -2.900245 0.806461 28 6 0 -4.122884 -0.665669 1.101785 29 6 0 -4.717862 -1.769675 1.609883 30 1 0 1.120475 -1.981747 0.220384 31 1 0 2.587764 2.053775 3.005264 32 1 0 6.218871 -2.391643 -0.564332 33 1 0 5.155806 -0.029550 -2.265127 34 1 0 -5.506061 1.568964 -1.172992 35 1 0 -1.878397 4.452434 -1.482082 36 1 0 -5.260887 -4.795850 0.664271 37 1 0 -5.797295 -4.036176 2.030514 38 1 0 0.055031 3.635357 -0.009245 39 1 0 -0.524150 2.596089 1.313428 40 1 0 -3.015936 0.499728 -1.793015 41 1 0 -0.980874 2.033118 -1.644516 42 1 0 -4.206258 2.009066 0.552489 43 1 0 -2.602187 3.556084 0.419720 44 1 0 -4.075714 0.140717 1.717440 45 1 0 -5.112237 -1.767354 2.547770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1846719 0.0782188 0.0644039 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3844.5522815439 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.02401092 A.U. after 12 cycles Convg = 0.9015D-08 -V/T = 2.0050 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.133727071 RMS 0.029404070 Step number 2 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00287 0.00978 0.01324 0.01351 Eigenvalues --- 0.01353 0.01981 0.02468 0.02529 0.02545 Eigenvalues --- 0.02580 0.02627 0.02642 0.02900 0.02915 Eigenvalues --- 0.02973 0.03249 0.03249 0.03473 0.04226 Eigenvalues --- 0.04454 0.04917 0.05012 0.05019 0.05245 Eigenvalues --- 0.05273 0.05306 0.05314 0.05334 0.05407 Eigenvalues --- 0.05436 0.05462 0.05473 0.05531 0.05626 Eigenvalues --- 0.06059 0.06143 0.06387 0.07746 0.09051 Eigenvalues --- 0.10812 0.11773 0.12928 0.12949 0.13476 Eigenvalues --- 0.13658 0.14057 0.14778 0.14949 0.15060 Eigenvalues --- 0.15471 0.15705 0.15729 0.15795 0.15965 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.17005 Eigenvalues --- 0.19308 0.20365 0.22104 0.22367 0.22447 Eigenvalues --- 0.22477 0.22540 0.22607 0.22647 0.22723 Eigenvalues --- 0.24467 0.24949 0.24972 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.25536 0.25691 0.27012 Eigenvalues --- 0.27650 0.28008 0.33700 0.33965 0.34216 Eigenvalues --- 0.34243 0.34308 0.34671 0.37994 0.38078 Eigenvalues --- 0.41303 0.41602 0.41624 0.48352 0.48669 Eigenvalues --- 0.49333 0.51121 0.51386 0.51871 0.54143 Eigenvalues --- 0.55802 0.58115 0.61064 0.61458 0.62663 Eigenvalues --- 0.67569 0.72620 0.76976 0.77125 0.77195 Eigenvalues --- 0.80285 0.81955 0.92109 0.93045 0.93561 Eigenvalues --- 0.94542 0.95144 0.96841 0.97702 0.98399 Eigenvalues --- 1.00078 1.00252 1.00324 1.010891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.99995 -1.99995 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.12747022 RMS(Int)= 0.00394175 Iteration 2 RMS(Cart)= 0.01019709 RMS(Int)= 0.00046707 Iteration 3 RMS(Cart)= 0.00005121 RMS(Int)= 0.00046640 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00046640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82614 0.11447 0.04261 -0.00065 0.04196 2.86810 R2 2.83175 0.12741 0.04816 -0.00302 0.04514 2.87688 R3 2.80007 0.10545 0.03820 0.00032 0.03851 2.83859 R4 2.75073 0.03950 0.01626 -0.00502 0.01123 2.76196 R5 2.82420 0.13373 0.04988 -0.00268 0.04719 2.87140 R6 2.81555 0.09185 0.03365 0.00124 0.03489 2.85044 R7 2.80269 0.11593 0.04189 0.00022 0.04211 2.84480 R8 2.75072 0.04219 0.01740 -0.00552 0.01188 2.76260 R9 2.83035 0.12275 0.04570 -0.00084 0.04486 2.87521 R10 2.80046 0.12544 0.04637 -0.00338 0.04299 2.84344 R11 2.80275 0.11778 0.04287 -0.00071 0.04216 2.84491 R12 2.74878 0.03658 0.01492 -0.00432 0.01060 2.75939 R13 2.55946 0.05351 0.02086 0.00794 0.02880 2.58826 R14 1.71552 0.07294 0.03125 -0.00677 0.02448 1.74000 R15 1.71474 0.07250 0.03105 -0.00673 0.02433 1.73907 R16 1.71790 0.07422 0.03188 -0.00705 0.02483 1.74273 R17 1.71459 0.07144 0.03058 -0.00652 0.02405 1.73864 R18 2.69194 -0.00378 -0.00121 -0.00255 -0.00376 2.68818 R19 1.84738 -0.00675 -0.00264 -0.00144 -0.00408 1.84330 R20 2.69433 -0.00076 0.00001 -0.00162 -0.00162 2.69271 R21 1.84911 -0.00802 -0.00313 -0.00175 -0.00489 1.84423 R22 2.71148 0.00036 0.00008 -0.00212 -0.00202 2.70946 R23 2.70701 -0.00600 -0.00234 -0.00360 -0.00598 2.70103 R24 2.32235 0.00737 0.00594 -0.00814 -0.00221 2.32014 R25 2.46660 0.05966 0.02530 -0.00344 0.02185 2.48845 R26 1.80929 0.05563 0.02410 -0.00123 0.02287 1.83217 R27 1.80860 0.05436 0.02356 -0.00123 0.02233 1.83093 R28 2.70018 0.00363 0.00117 0.00243 0.00360 2.70377 R29 2.57986 0.05176 0.02033 0.00894 0.02930 2.60916 R30 2.55219 0.01974 0.00853 0.00002 0.00855 2.56073 R31 2.51593 0.04721 0.02062 -0.00171 0.01896 2.53489 R32 2.46316 0.02589 0.01209 -0.00429 0.00781 2.47097 R33 2.91315 -0.01234 -0.00464 -0.00997 -0.01461 2.89854 R34 2.07034 0.00272 0.00127 0.00029 0.00157 2.07191 R35 2.07088 0.00189 0.00096 -0.00021 0.00075 2.07163 R36 2.93326 -0.00365 -0.00143 -0.00130 -0.00269 2.93056 R37 2.07709 -0.00202 -0.00076 -0.00123 -0.00199 2.07509 R38 2.92702 0.00139 0.00054 0.00160 0.00211 2.92913 R39 2.07487 0.00149 0.00057 0.00086 0.00142 2.07629 R40 2.91701 -0.00284 -0.00133 0.00252 0.00120 2.91821 R41 2.06533 0.00455 0.00187 0.00183 0.00370 2.06903 R42 2.07153 0.00277 0.00108 0.00144 0.00253 2.07406 R43 2.62165 0.05207 0.02238 0.00284 0.02518 2.64683 R44 2.55707 0.00603 0.00299 -0.00200 0.00095 2.55801 R45 1.91927 0.05834 0.02510 0.00523 0.03033 1.94960 R46 1.92267 0.05692 0.02443 0.00562 0.03005 1.95272 A1 1.88576 -0.01398 -0.00557 -0.03010 -0.03749 1.84827 A2 1.95152 -0.03031 -0.01232 -0.03990 -0.05364 1.89788 A3 1.92717 0.01102 0.00376 0.02624 0.03068 1.95785 A4 1.91881 -0.00202 -0.00030 -0.01786 -0.02045 1.89836 A5 1.87298 0.00946 0.00408 0.02137 0.02550 1.89848 A6 1.90591 0.02692 0.01106 0.04172 0.05304 1.95895 A7 1.91665 -0.02047 -0.00823 -0.03514 -0.04531 1.87134 A8 1.91227 -0.00485 -0.00151 -0.02312 -0.02702 1.88525 A9 1.87026 0.00928 0.00394 0.02029 0.02464 1.89490 A10 1.93403 -0.02469 -0.01018 -0.03343 -0.04555 1.88849 A11 1.92471 0.02035 0.00782 0.03696 0.04534 1.97005 A12 1.90477 0.02171 0.00899 0.03638 0.04567 1.95044 A13 1.87970 -0.01260 -0.00478 -0.02665 -0.03248 1.84722 A14 1.93005 -0.03460 -0.01440 -0.04082 -0.05593 1.87412 A15 1.95624 0.00709 0.00210 0.01777 0.02046 1.97670 A16 1.88720 0.00633 0.00323 -0.00734 -0.00591 1.88129 A17 1.88731 0.01354 0.00602 0.02317 0.02891 1.91622 A18 1.92108 0.02065 0.00830 0.03309 0.04131 1.96238 A19 2.30399 0.02600 0.01414 -0.00488 0.00926 2.31324 A20 2.27470 0.02856 0.01533 -0.00399 0.01134 2.28604 A21 2.24316 0.00179 0.00246 -0.01045 -0.00799 2.23517 A22 2.10671 0.00137 0.00258 -0.01839 -0.01581 2.09090 A23 2.10571 -0.00155 0.00158 -0.02435 -0.02276 2.08294 A24 2.10466 0.00622 0.00498 -0.01593 -0.01095 2.09371 A25 2.10406 -0.00608 -0.00040 -0.02922 -0.02962 2.07444 A26 1.83784 0.00554 0.00222 0.00797 0.01019 1.84803 A27 1.83037 0.00661 0.00261 0.00999 0.01260 1.84297 A28 1.87819 -0.01005 -0.00426 -0.00980 -0.01404 1.86415 A29 2.09687 -0.00415 -0.00162 -0.00646 -0.00808 2.08879 A30 2.10294 0.00513 0.00225 0.00544 0.00769 2.11063 A31 2.08337 -0.00098 -0.00064 0.00101 0.00037 2.08375 A32 2.11084 -0.01300 -0.00545 -0.00898 -0.01447 2.09637 A33 2.12011 -0.00348 -0.00203 0.00114 -0.00094 2.11917 A34 2.05188 0.01645 0.00747 0.00747 0.01493 2.06681 A35 2.13634 -0.00658 -0.00189 -0.00709 -0.00888 2.12745 A36 1.96195 -0.00842 -0.00267 -0.01446 -0.01713 1.94481 A37 1.91468 0.00185 0.00073 -0.00455 -0.00384 1.91084 A38 1.92522 0.00292 0.00127 0.00137 0.00270 1.92792 A39 1.89590 0.00176 0.00026 0.00469 0.00486 1.90076 A40 1.86986 0.00356 0.00099 0.01105 0.01204 1.88190 A41 1.89451 -0.00151 -0.00055 0.00278 0.00216 1.89667 A42 1.91072 -0.00101 -0.00055 -0.00312 -0.00367 1.90705 A43 1.80294 0.00610 0.00261 0.00511 0.00760 1.81055 A44 1.87898 0.00247 0.00106 0.02002 0.02085 1.89984 A45 2.11119 -0.00949 -0.00392 -0.01547 -0.01945 2.09174 A46 1.92205 -0.00327 -0.00127 -0.01739 -0.01855 1.90350 A47 1.82352 0.00694 0.00281 0.01687 0.01938 1.84290 A48 1.94581 -0.00731 -0.00303 -0.01306 -0.01605 1.92976 A49 1.82978 0.00592 0.00247 0.00639 0.00882 1.83861 A50 1.88972 0.00161 0.00064 0.01199 0.01268 1.90240 A51 1.97156 -0.00030 -0.00013 -0.00078 -0.00091 1.97065 A52 1.89980 0.00367 0.00149 0.00615 0.00765 1.90745 A53 1.92509 -0.00365 -0.00145 -0.01044 -0.01191 1.91318 A54 1.98203 0.00267 0.00111 -0.00505 -0.00414 1.97790 A55 1.98317 -0.00416 -0.00167 -0.01362 -0.01539 1.96778 A56 1.84612 0.00472 0.00190 0.02622 0.02820 1.87432 A57 1.81430 -0.00316 -0.00135 -0.00481 -0.00621 1.80809 A58 1.95971 -0.00244 -0.00096 -0.00513 -0.00613 1.95358 A59 1.87893 0.00207 0.00085 0.00135 0.00221 1.88114 A60 1.94403 0.00706 0.00286 0.00629 0.00893 1.95295 A61 2.00024 -0.00758 -0.00307 -0.02052 -0.02353 1.97671 A62 1.85234 0.00408 0.00167 0.02264 0.02430 1.87664 A63 1.82469 -0.00300 -0.00118 -0.00395 -0.00514 1.81955 A64 1.94455 -0.00215 -0.00086 -0.00446 -0.00543 1.93912 A65 1.89963 0.00129 0.00047 -0.00104 -0.00053 1.89911 A66 2.16892 -0.02990 -0.01353 -0.01413 -0.02779 2.14113 A67 2.01961 0.04629 0.02102 0.01815 0.03903 2.05864 A68 2.09454 -0.01636 -0.00748 -0.00366 -0.01117 2.08336 A69 2.06532 -0.00157 0.00001 -0.00531 -0.00529 2.06003 A70 2.12294 -0.00657 -0.00230 -0.00713 -0.00942 2.11353 A71 2.09489 0.00815 0.00229 0.01242 0.01468 2.10957 A72 2.13733 -0.00169 -0.00055 -0.00494 -0.00555 2.13178 A73 2.11879 -0.01150 -0.00461 -0.01600 -0.02061 2.09819 A74 2.02706 0.01319 0.00516 0.02092 0.02608 2.05313 A75 2.04579 0.00008 0.00018 -0.00422 -0.00413 2.04166 A76 2.12584 0.00345 0.00158 0.00438 0.00600 2.13184 A77 2.11147 -0.00352 -0.00176 -0.00014 -0.00186 2.10961 D1 2.95995 -0.01252 -0.00481 -0.03046 -0.03388 2.92606 D2 0.84610 0.01814 0.00734 0.03657 0.04252 0.88862 D3 -1.27976 -0.00318 -0.00105 -0.00774 -0.00879 -1.28854 D4 -0.99420 0.01794 0.00707 0.02693 0.03331 -0.96088 D5 1.13986 -0.02941 -0.01200 -0.05216 -0.06362 1.07624 D6 -3.07240 0.00728 0.00337 0.00045 0.00396 -3.06843 D7 3.04292 -0.01767 -0.00687 -0.04090 -0.04662 2.99630 D8 0.94834 0.02098 0.00866 0.03491 0.04284 0.99118 D9 -1.10222 -0.00520 -0.00248 -0.00524 -0.00815 -1.11037 D10 -0.95247 0.02081 0.00836 0.03468 0.04204 -0.91043 D11 1.17559 -0.02617 -0.01089 -0.04440 -0.05438 1.12121 D12 -3.04317 0.00236 0.00120 -0.00202 -0.00072 -3.04390 D13 2.87480 -0.01452 -0.00579 -0.03105 -0.03532 2.83948 D14 0.75977 0.02120 0.00868 0.04295 0.05021 0.80998 D15 -1.35121 -0.00334 -0.00118 -0.00530 -0.00659 -1.35780 D16 0.89822 0.02173 0.00903 0.03630 0.04441 0.94264 D17 3.01583 -0.02306 -0.00921 -0.04458 -0.05275 2.96308 D18 -1.14462 0.00081 0.00003 0.00409 0.00399 -1.14063 D19 3.09452 -0.01022 -0.00400 -0.02438 -0.02727 3.06724 D20 1.03587 0.00903 0.00333 0.02319 0.02541 1.06128 D21 -1.11486 0.00254 0.00159 -0.00250 -0.00091 -1.11577 D22 -1.05009 0.01804 0.00713 0.03066 0.03745 -1.01264 D23 1.03602 -0.02660 -0.01094 -0.03674 -0.04761 0.98841 D24 3.11569 0.00907 0.00390 0.01149 0.01567 3.13136 D25 -3.00617 -0.00811 -0.00268 -0.01771 -0.01961 -3.02578 D26 1.22296 0.02297 0.00949 0.04203 0.05131 1.27426 D27 -0.83521 -0.00871 -0.00411 -0.00024 -0.00491 -0.84011 D28 -3.01156 0.00013 0.00003 0.00847 0.00853 -3.00304 D29 1.16020 0.00221 0.00096 0.01530 0.01621 1.17641 D30 -0.92589 0.00109 0.00040 0.01388 0.01429 -0.91160 D31 1.14608 0.00232 0.00098 0.00737 0.00833 1.15441 D32 -3.06807 -0.00292 -0.00121 -0.01267 -0.01377 -3.08184 D33 -1.01075 0.00036 0.00015 -0.00164 -0.00157 -1.01232 D34 -1.06612 -0.00318 -0.00127 -0.01968 -0.02110 -1.08722 D35 -3.13303 0.00079 0.00029 -0.00493 -0.00472 -3.13775 D36 1.05321 0.00088 0.00037 -0.00710 -0.00650 1.04671 D37 -2.98567 0.00376 0.00160 0.00821 0.00981 -2.97586 D38 -0.71471 -0.00442 -0.00179 -0.00921 -0.01113 -0.72584 D39 1.20821 0.00681 0.00282 0.01912 0.02203 1.23023 D40 2.77789 0.00224 0.00088 -0.00142 -0.00052 2.77736 D41 0.63901 0.00297 0.00118 0.00285 0.00410 0.64310 D42 -1.41592 0.00338 0.00129 0.00596 0.00720 -1.40872 D43 0.08511 -0.00176 -0.00073 -0.01479 -0.01550 0.06961 D44 -3.04790 -0.00162 -0.00068 -0.01187 -0.01258 -3.06048 D45 -3.05374 -0.00140 -0.00059 -0.01168 -0.01224 -3.06597 D46 0.09644 -0.00126 -0.00054 -0.00875 -0.00932 0.08712 D47 -1.71815 -0.00100 -0.00042 -0.02857 -0.02895 -1.74710 D48 2.47438 -0.00142 -0.00060 -0.02125 -0.02185 2.45254 D49 0.34451 -0.00054 -0.00022 -0.01639 -0.01679 0.32772 D50 1.39425 -0.00180 -0.00072 -0.04367 -0.04426 1.34999 D51 -0.69641 -0.00223 -0.00090 -0.03635 -0.03716 -0.73357 D52 -2.82628 -0.00135 -0.00052 -0.03150 -0.03210 -2.85839 D53 0.10130 -0.00309 -0.00127 -0.03525 -0.03622 0.06508 D54 -3.05724 -0.00069 -0.00030 -0.00866 -0.00891 -3.06615 D55 -3.01221 -0.00201 -0.00084 -0.02063 -0.02112 -3.03333 D56 0.11244 0.00038 0.00013 0.00596 0.00619 0.11863 D57 3.06260 0.00172 0.00066 0.02230 0.02317 3.08577 D58 -0.08172 0.00079 0.00030 0.01106 0.01163 -0.07010 D59 -0.10724 0.00047 0.00017 0.00743 0.00764 -0.09960 D60 3.03162 -0.00045 -0.00019 -0.00381 -0.00390 3.02772 D61 3.07424 0.00096 0.00036 0.01127 0.01231 3.08655 D62 -0.05181 -0.00057 -0.00022 -0.01283 -0.01311 -0.06492 D63 3.13052 0.00147 0.00060 0.00990 0.01064 3.14116 D64 -0.01951 0.00126 0.00054 0.00692 0.00761 -0.01190 D65 1.10743 0.00077 0.00033 0.08900 0.08929 1.19672 D66 -3.12053 0.00311 0.00131 0.08766 0.08897 -3.03156 D67 -0.97598 0.00090 0.00043 0.07821 0.07862 -0.89736 D68 -3.05359 -0.00114 -0.00030 0.07711 0.07677 -2.97682 D69 -0.99836 0.00120 0.00068 0.07577 0.07645 -0.92192 D70 1.14619 -0.00101 -0.00020 0.06632 0.06610 1.21229 D71 -1.01021 -0.00009 -0.00029 0.08874 0.08847 -0.92173 D72 1.04502 0.00225 0.00070 0.08740 0.08815 1.13317 D73 -3.09362 0.00004 -0.00018 0.07795 0.07781 -3.01581 D74 2.65496 -0.00063 -0.00020 -0.01029 -0.01036 2.64460 D75 0.49114 0.00513 0.00215 0.01296 0.01523 0.50637 D76 -1.53472 0.00568 0.00239 0.01659 0.01906 -1.51567 D77 -1.48536 -0.00305 -0.00129 -0.02038 -0.02160 -1.50696 D78 2.63400 0.00271 0.00106 0.00286 0.00399 2.63799 D79 0.60814 0.00326 0.00130 0.00650 0.00781 0.61595 D80 0.69115 -0.00816 -0.00333 -0.04026 -0.04372 0.64744 D81 -1.47267 -0.00240 -0.00098 -0.01702 -0.01812 -1.49079 D82 2.78466 -0.00185 -0.00075 -0.01338 -0.01430 2.77036 D83 -2.46130 0.00339 0.00134 0.02612 0.02750 -2.43380 D84 -0.29180 -0.00371 -0.00151 0.00214 0.00062 -0.29118 D85 1.75716 -0.00497 -0.00206 -0.00358 -0.00559 1.75157 D86 1.69980 0.00862 0.00350 0.03838 0.04191 1.74171 D87 -2.41389 0.00153 0.00065 0.01439 0.01503 -2.39886 D88 -0.36493 0.00026 0.00010 0.00868 0.00882 -0.35610 D89 -0.43062 0.00675 0.00274 0.03861 0.04134 -0.38928 D90 1.73888 -0.00035 -0.00011 0.01463 0.01446 1.75334 D91 -2.49534 -0.00161 -0.00067 0.00892 0.00825 -2.48709 D92 -0.15053 0.00279 0.00115 0.00205 0.00321 -0.14732 D93 -2.28365 0.00058 0.00024 0.00920 0.00933 -2.27433 D94 1.91996 0.00406 0.00164 0.01701 0.01862 1.93858 D95 2.01255 0.00145 0.00059 -0.01565 -0.01495 1.99761 D96 -0.12057 -0.00076 -0.00032 -0.00850 -0.00882 -0.12939 D97 -2.20014 0.00272 0.00108 -0.00069 0.00047 -2.19968 D98 -2.18879 -0.00198 -0.00079 -0.02333 -0.02406 -2.21285 D99 1.96127 -0.00419 -0.00170 -0.01619 -0.01794 1.94333 D100 -0.11830 -0.00072 -0.00030 -0.00838 -0.00865 -0.12695 D101 -3.12409 0.00045 0.00019 0.00310 0.00331 -3.12078 D102 0.03209 0.00005 -0.00000 0.00183 0.00189 0.03398 D103 0.02623 0.00064 0.00025 0.00616 0.00641 0.03264 D104 -3.10078 0.00024 0.00005 0.00490 0.00499 -3.09579 D105 0.03918 -0.00171 -0.00075 -0.01340 -0.01416 0.02502 D106 -3.11687 -0.00125 -0.00052 -0.01210 -0.01269 -3.12956 D107 -3.09981 -0.00079 -0.00039 -0.00266 -0.00284 -3.10265 D108 0.02733 -0.00033 -0.00017 -0.00136 -0.00136 0.02596 Item Value Threshold Converged? Maximum Force 0.133727 0.002500 NO RMS Force 0.029404 0.001667 NO Maximum Displacement 0.587584 0.010000 NO RMS Displacement 0.134400 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.780413 0.000000 3 P 2.769599 4.575969 0.000000 4 O 1.517735 1.519478 3.185749 0.000000 5 O 1.522381 3.920920 1.521498 2.426318 0.000000 6 O 3.209780 1.508387 4.944839 2.437427 4.426295 7 O 1.502116 3.230386 3.288189 2.454549 2.458757 8 O 3.313002 1.505401 5.617281 2.447456 4.635862 9 O 3.914396 5.900250 1.504685 4.442774 2.414258 10 O 3.254620 4.085272 1.505463 2.922092 2.439206 11 O 8.304783 7.403373 9.830585 8.217704 9.462917 12 O 7.446535 5.860948 8.761992 6.906504 8.563102 13 O 4.760235 4.293280 6.604273 4.841535 6.003583 14 O 1.461566 3.439609 3.917689 2.472713 2.426125 15 O 3.914434 1.461905 5.052159 2.420908 4.722823 16 O 3.369477 5.094679 1.460206 3.909636 2.490307 17 O 6.435832 7.176004 7.524208 7.131495 7.172954 18 N 8.646790 9.623265 10.441096 9.604656 9.563810 19 N 6.351274 6.482451 8.149483 6.822870 7.484997 20 N 7.284004 8.165611 8.824638 8.145461 8.156770 21 C 4.444117 2.588195 6.276383 3.756680 5.740220 22 C 6.053263 5.710521 7.726148 6.236815 7.209406 23 C 5.073862 3.871379 6.701172 4.727584 6.282276 24 C 7.080260 6.156188 8.832319 6.990953 8.327671 25 C 6.573556 5.146263 8.243512 6.174891 7.822204 26 C 6.556646 7.175108 8.046968 7.253143 7.479150 27 C 7.726016 8.497714 9.558874 8.571071 8.722611 28 C 6.809298 6.859939 8.912610 7.286774 8.059044 29 C 7.507752 7.891175 9.617631 8.173369 8.685990 30 H 2.116339 4.143067 3.523365 3.311528 2.730328 31 H 3.515296 2.114463 5.759745 2.693749 4.701757 32 H 4.159975 6.059140 2.121448 4.591300 2.684921 33 H 4.110990 4.687563 2.109470 3.691990 3.295635 34 H 8.702905 8.030537 10.284710 8.761323 9.857809 35 H 7.286955 5.428686 8.524453 6.563877 8.375569 36 H 8.922870 10.106278 10.515780 9.969064 9.710880 37 H 9.181906 10.072088 11.122074 10.113103 10.160251 38 H 5.213368 2.939292 6.807949 4.274988 6.415556 39 H 4.651238 2.858153 6.836485 4.069367 6.080636 40 H 6.304330 6.081059 7.605828 6.496297 7.293884 41 H 5.135127 4.094566 6.314225 4.773606 6.141493 42 H 7.433321 6.461407 9.431340 7.363139 8.775879 43 H 6.850890 5.138193 8.731349 6.336797 8.193261 44 H 6.869653 6.562817 9.133564 7.173280 8.225998 45 H 8.056748 8.361859 10.315428 8.698939 9.286556 6 7 8 9 10 6 O 0.000000 7 O 2.914720 0.000000 8 O 2.441329 3.875481 0.000000 9 O 6.406020 4.572362 6.817710 0.000000 10 O 4.653091 3.945775 5.288205 2.432011 0.000000 11 O 5.953844 7.094201 7.677501 11.271354 9.937178 12 O 4.500648 6.519979 6.376805 10.261258 8.487123 13 O 2.933026 3.611802 4.586582 8.024976 6.837170 14 O 4.034501 2.460565 3.315117 4.743377 4.472323 15 O 2.475238 4.480057 2.456535 6.294011 4.132871 16 O 5.028684 3.209889 6.245140 2.425727 2.465076 17 O 5.912749 4.947732 7.633572 8.673734 8.269829 18 N 8.670385 7.497084 9.395186 11.380142 11.382808 19 N 5.219472 5.041146 6.566885 9.433433 8.686547 20 N 7.047611 5.941203 8.239952 9.877777 9.689283 21 C 1.369647 3.949371 3.008531 7.749718 5.986600 22 C 4.305814 4.772574 5.983705 9.116002 8.043946 23 C 2.400770 4.136592 4.376414 8.190658 6.622985 24 C 4.756086 5.952327 6.322162 10.279213 8.942178 25 C 3.773579 5.640418 5.439238 9.735943 8.112053 26 C 5.947793 5.143169 7.392975 9.218778 8.774278 27 C 7.466276 6.512853 8.340161 10.607798 10.398680 28 C 5.746957 5.667586 6.642074 10.166073 9.447463 29 C 6.885197 6.400283 7.571609 10.761778 10.301450 30 H 3.751482 0.920769 4.690753 4.642942 4.456958 31 H 3.294271 4.360879 0.920276 6.815769 5.409458 32 H 6.758902 5.060843 6.863377 0.922213 2.704611 33 H 5.145491 4.641608 5.986996 2.798513 0.920047 34 H 6.594774 7.435064 8.224130 11.687710 10.512385 35 H 4.191817 6.519299 6.012823 10.023346 8.091261 36 H 9.153899 7.743053 9.970003 11.375265 11.543623 37 H 9.175379 8.116093 9.710262 12.056904 12.039800 38 H 2.019839 4.857068 3.440353 8.278256 6.292307 39 H 2.031627 4.264839 2.690012 8.260020 6.627869 40 H 4.617656 4.931498 6.588224 8.982913 7.933898 41 H 2.607350 4.126801 4.921182 7.805656 6.199393 42 H 5.187554 6.400247 6.371085 10.860797 9.558239 43 H 3.958320 6.096436 5.180555 10.217900 8.517137 44 H 5.506225 5.867133 6.201517 10.432366 9.534416 45 H 7.457969 7.073141 7.867524 11.436767 10.979740 11 12 13 14 15 11 O 0.000000 12 O 2.663884 0.000000 13 O 3.587361 3.530877 0.000000 14 O 8.859252 8.220555 5.278218 0.000000 15 O 8.134390 6.192715 5.389789 4.656969 0.000000 16 O 9.135104 8.251196 6.165409 4.634694 5.661107 17 O 4.476060 5.762434 3.480520 6.969954 8.323428 18 N 6.779400 8.758948 6.129240 8.400880 11.006155 19 N 3.320623 4.800111 2.335938 6.609824 7.678682 20 N 5.235635 7.016467 4.416704 7.389546 9.471651 21 C 4.915436 3.399120 2.436389 5.073068 3.300922 22 C 2.485049 3.424571 1.433783 6.545303 6.743980 23 C 3.557799 2.465831 1.429323 5.785435 4.648387 24 C 1.422524 2.480489 2.348755 7.546433 6.992347 25 C 2.471225 1.424920 2.370252 7.170833 5.760229 26 C 4.213070 5.769015 3.250797 6.865216 8.405830 27 C 5.573900 7.458426 4.840523 7.607632 9.845579 28 C 3.881487 5.454455 3.049108 6.793744 8.106627 29 C 5.006535 6.784348 4.288062 7.314182 9.209231 30 H 7.252152 6.980398 3.878731 2.796889 5.399527 31 H 8.573240 7.281756 5.448386 3.267483 2.796331 32 H 11.893699 10.809321 8.561733 4.797929 6.375044 33 H 10.216136 8.660231 7.309570 5.375465 4.536185 34 H 0.975432 3.633629 3.971110 9.166753 8.867702 35 H 3.631337 0.975922 3.914517 8.109367 5.557964 36 H 7.335644 9.316395 6.653955 8.725218 11.492962 37 H 7.233498 9.245220 6.673657 8.813258 11.462117 38 H 5.199983 3.181431 3.364994 5.907258 3.149866 39 H 5.079509 3.913147 2.610722 4.963192 3.717128 40 H 2.534756 3.408015 2.068586 6.987183 7.018820 41 H 3.826719 2.508222 2.067055 6.078316 4.712719 42 H 2.037982 3.224162 2.847170 7.702795 7.349663 43 H 3.126330 2.043721 2.975600 7.297251 5.686969 44 H 3.810287 5.139677 3.034311 6.796752 7.750728 45 H 5.647745 7.404408 5.015939 7.704093 9.680710 16 17 18 19 20 16 O 0.000000 17 O 6.561192 0.000000 18 N 9.840590 4.450935 0.000000 19 N 7.516364 2.290040 4.027967 0.000000 20 N 8.062879 2.202431 2.249934 2.349960 0.000000 21 C 6.232775 5.800776 8.396655 4.713414 6.823809 22 C 7.094964 2.769954 5.456958 1.430775 3.658089 23 C 6.323179 4.553871 7.496301 3.566573 5.743228 24 C 8.284141 4.165538 6.367817 2.580824 4.840141 25 C 7.827200 5.079126 7.668992 3.735124 6.057060 26 C 7.252627 1.227767 3.498542 1.380708 1.341405 27 C 8.946638 3.407855 1.316833 2.712023 1.307580 28 C 8.441462 3.487870 3.564950 1.355081 2.687209 29 C 9.147346 3.961406 2.366652 2.370729 2.356045 30 H 3.236963 4.529937 6.959974 4.893258 5.434181 31 H 6.570152 8.391044 9.946349 7.344680 8.906589 32 H 3.281985 9.409439 11.928635 10.031797 10.517886 33 H 2.702465 8.641804 11.990238 9.177400 10.202565 34 H 9.549873 4.253922 6.090753 3.074267 4.698276 35 H 8.121372 6.443649 9.513557 5.517125 7.760922 36 H 9.839812 4.515734 0.969541 4.569948 2.432438 37 H 10.603851 5.332045 0.968887 4.616943 3.136493 38 H 6.803361 6.658392 9.376493 5.589748 7.777602 39 H 6.907985 6.075932 8.075610 4.639694 6.749826 40 H 6.798898 2.356730 5.873946 2.068619 3.833465 41 H 5.778052 4.465684 7.967328 4.028787 6.019903 42 H 8.992591 4.756347 6.135190 2.766348 4.959246 43 H 8.475099 5.957719 8.066819 4.329290 6.678140 44 H 8.784419 4.345135 4.403227 2.075526 3.717887 45 H 9.945791 4.993606 2.642885 3.305037 3.295224 21 22 23 24 25 21 C 0.000000 22 C 3.647910 0.000000 23 C 1.533840 2.298673 0.000000 24 C 3.706621 1.550787 2.442524 0.000000 25 C 2.570274 2.432194 1.550030 1.544251 0.000000 26 C 5.683480 2.436333 4.504793 3.754799 4.867584 27 C 7.139475 4.141891 6.192192 5.089378 6.366572 28 C 5.140702 2.429976 4.251111 3.049269 4.232758 29 C 6.389494 3.682084 5.563737 4.345904 5.582684 30 H 4.667324 4.845944 4.630919 6.175856 6.076874 31 H 3.924294 6.843232 5.294284 7.205378 6.345234 32 H 8.122785 9.720827 8.702505 10.842183 10.246913 33 H 6.420123 8.454031 6.985737 9.309760 8.430500 34 H 5.610339 2.670881 4.242209 1.932509 3.286982 35 H 3.132225 4.116778 2.612771 3.292435 1.931448 36 H 8.974586 5.973278 8.030926 6.995092 8.287151 37 H 8.841812 6.034365 8.020664 6.798665 8.106308 38 H 1.096405 4.399662 2.155120 4.155550 2.745365 39 H 1.096258 3.788987 2.140999 3.748248 2.824808 40 H 4.099955 1.098093 2.617378 2.127457 2.827934 41 H 2.161770 2.711103 1.098726 3.026477 2.180217 42 H 4.065430 2.207281 3.097216 1.094884 2.148524 43 H 2.606929 3.211474 2.198239 2.163867 1.097544 44 H 4.741130 2.641821 4.029910 2.814159 3.837971 45 H 6.913658 4.510481 6.230236 4.967005 6.157809 26 27 28 29 30 26 C 0.000000 27 C 2.315723 0.000000 28 C 2.350206 2.348273 0.000000 29 C 2.735726 1.400645 1.353642 0.000000 30 H 4.767111 6.061558 5.545876 6.127709 0.000000 31 H 8.132435 8.955790 7.349386 8.193134 5.140951 32 H 9.882732 11.174613 10.684277 11.267223 5.195453 33 H 9.237196 10.981788 10.018899 10.915427 5.126799 34 H 3.853884 4.960521 3.517658 4.464253 7.487160 35 H 6.492149 8.203072 6.145109 7.494193 7.084928 36 H 3.771937 1.984533 4.331074 3.242507 7.117392 37 H 4.300920 1.996087 3.898110 2.566283 7.620679 38 H 6.594070 8.102043 6.021581 7.310211 5.622764 39 H 5.738636 6.864713 4.772441 5.958963 4.939024 40 H 2.513444 4.598122 3.308821 4.423776 4.949280 41 H 4.709308 6.667625 4.955016 6.231570 4.597057 42 H 4.084385 4.920423 2.708328 3.935143 6.622343 43 H 5.588735 6.800048 4.517448 5.831771 6.604497 44 H 3.290671 3.280619 1.031686 2.047509 5.893835 45 H 3.768631 2.137698 2.082208 1.033335 6.836299 31 32 33 34 35 31 H 0.000000 32 H 6.738888 0.000000 33 H 6.148878 3.121534 0.000000 34 H 9.099050 12.324255 10.827403 0.000000 35 H 6.892342 10.524710 8.228463 4.596986 0.000000 36 H 10.513789 11.954511 12.126211 6.641984 10.076607 37 H 10.222301 12.560496 12.681936 6.519719 9.994776 38 H 4.294714 8.621468 6.619868 6.006651 2.625763 39 H 3.566463 8.565593 7.158598 5.675244 3.747233 40 H 7.461958 9.660751 8.245147 2.769013 4.125720 41 H 5.822473 8.386945 6.442482 4.554503 2.585710 42 H 7.204945 11.369276 9.995734 2.236126 3.946245 43 H 6.042823 10.651101 8.883539 3.867867 2.250700 44 H 6.904649 10.894545 10.120646 3.584231 5.766339 45 H 8.426253 11.886687 11.634502 5.093053 8.087284 36 37 38 39 40 36 H 0.000000 37 H 1.673545 0.000000 38 H 9.968848 9.808857 0.000000 39 H 8.734698 8.414402 1.781422 0.000000 40 H 6.246311 6.561133 4.751770 4.489063 0.000000 41 H 8.398234 8.585401 2.543250 3.048860 2.568371 42 H 6.873835 6.419117 4.532767 3.804346 3.039197 43 H 8.769899 8.392542 2.621717 2.520307 3.812169 44 H 5.236987 4.579342 5.549271 4.214576 3.676390 45 H 3.605026 2.446124 7.808498 6.342592 5.338943 41 42 43 44 45 41 H 0.000000 42 H 3.896376 0.000000 43 H 3.025891 2.236410 0.000000 44 H 4.898940 2.173399 3.887431 0.000000 45 H 6.997152 4.360335 6.243315 2.362685 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.618433 -0.882650 0.884022 2 15 0 2.236450 1.864055 1.085017 3 15 0 4.397462 -1.494645 -1.148513 4 8 0 3.011607 0.582280 0.830068 5 8 0 3.759092 -1.645141 0.224363 6 8 0 0.987809 1.806208 0.240755 7 8 0 1.371658 -1.078036 0.069326 8 8 0 1.824800 1.879074 2.532965 9 8 0 5.546811 -2.465388 -1.175600 10 8 0 4.968079 -0.103845 -1.229075 11 8 0 -4.678162 2.264071 -1.529952 12 8 0 -2.534375 3.837316 -1.689182 13 8 0 -1.726751 0.765365 -0.147122 14 8 0 2.463531 -1.362115 2.255989 15 8 0 3.094238 3.000577 0.753829 16 8 0 3.479288 -1.784765 -2.246233 17 8 0 -3.073988 -1.894171 -1.943185 18 7 0 -5.486581 -3.875388 1.229354 19 7 0 -3.639255 -0.575835 -0.158039 20 7 0 -4.290730 -2.824582 -0.360600 21 6 0 -0.153395 2.552687 0.368652 22 6 0 -3.029631 0.590447 -0.719521 23 6 0 -1.259955 2.049489 -0.566752 24 6 0 -3.701199 1.976289 -0.536825 25 6 0 -2.512862 2.962076 -0.564954 26 6 0 -3.639872 -1.763952 -0.861412 27 6 0 -4.868017 -2.790322 0.812146 28 6 0 -4.180343 -0.561544 1.084243 29 6 0 -4.816448 -1.636912 1.605108 30 1 0 1.062722 -1.929246 -0.097452 31 1 0 2.465092 1.770516 3.185000 32 1 0 6.217091 -2.403252 -0.545251 33 1 0 5.312505 0.189073 -2.030360 34 1 0 -5.400157 1.623806 -1.387643 35 1 0 -1.742980 4.401053 -1.597968 36 1 0 -5.452335 -4.683221 0.694338 37 1 0 -5.980916 -3.877556 2.062643 38 1 0 0.065758 3.599807 0.128619 39 1 0 -0.532648 2.500058 1.395871 40 1 0 -2.925286 0.453745 -1.804063 41 1 0 -0.863233 1.969624 -1.588238 42 1 0 -4.189308 2.068749 0.438865 43 1 0 -2.547478 3.583972 0.338733 44 1 0 -4.105588 0.282019 1.673470 45 1 0 -5.231212 -1.600912 2.550865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1871305 0.0770681 0.0646983 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3833.1759331340 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.11396204 A.U. after 12 cycles Convg = 0.8589D-08 -V/T = 2.0055 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101685548 RMS 0.022049987 Step number 3 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00289 0.00983 0.01319 0.01351 Eigenvalues --- 0.01353 0.01986 0.02465 0.02541 0.02547 Eigenvalues --- 0.02584 0.02626 0.02643 0.02902 0.02914 Eigenvalues --- 0.03005 0.03247 0.03249 0.03561 0.04256 Eigenvalues --- 0.04584 0.05023 0.05105 0.05118 0.05273 Eigenvalues --- 0.05306 0.05314 0.05315 0.05328 0.05403 Eigenvalues --- 0.05437 0.05462 0.05469 0.05531 0.05723 Eigenvalues --- 0.06008 0.06085 0.06298 0.07726 0.08911 Eigenvalues --- 0.10610 0.11710 0.13547 0.13928 0.13994 Eigenvalues --- 0.14198 0.14256 0.14597 0.14669 0.15000 Eigenvalues --- 0.15349 0.15423 0.15477 0.15595 0.15874 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16175 0.17010 Eigenvalues --- 0.19221 0.20245 0.22033 0.22143 0.22227 Eigenvalues --- 0.22263 0.22335 0.22361 0.22413 0.22455 Eigenvalues --- 0.24464 0.24926 0.24980 0.24986 0.24999 Eigenvalues --- 0.25000 0.25206 0.25469 0.25628 0.27038 Eigenvalues --- 0.27643 0.28004 0.33697 0.33965 0.34215 Eigenvalues --- 0.34244 0.34308 0.34673 0.37944 0.38089 Eigenvalues --- 0.41243 0.41548 0.41617 0.48284 0.48688 Eigenvalues --- 0.49367 0.51125 0.51387 0.51950 0.53479 Eigenvalues --- 0.55675 0.57490 0.61064 0.61320 0.62801 Eigenvalues --- 0.67576 0.70605 0.72883 0.77005 0.77125 Eigenvalues --- 0.77195 0.80296 0.92076 0.93043 0.93564 Eigenvalues --- 0.94344 0.95110 0.96840 0.97693 0.98395 Eigenvalues --- 1.00080 1.00233 1.00403 1.024821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.687 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.66825 -2.66825 Cosine: 0.687 > 0.500 Length: 1.452 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.19425095 RMS(Int)= 0.00437883 Iteration 2 RMS(Cart)= 0.01264310 RMS(Int)= 0.00131154 Iteration 3 RMS(Cart)= 0.00009075 RMS(Int)= 0.00131126 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00131126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86810 0.08780 0.06322 0.01598 0.07920 2.94730 R2 2.87688 0.09705 0.06801 0.01587 0.08388 2.96077 R3 2.83859 0.08059 0.05803 0.01385 0.07188 2.91047 R4 2.76196 0.02376 0.01693 -0.00891 0.00802 2.76998 R5 2.87140 0.10169 0.07111 0.01611 0.08722 2.95862 R6 2.85044 0.07023 0.05257 0.01266 0.06523 2.91567 R7 2.84480 0.08981 0.06345 0.01767 0.08112 2.92592 R8 2.76260 0.02572 0.01790 -0.00877 0.00913 2.77173 R9 2.87521 0.09470 0.06759 0.01830 0.08589 2.96110 R10 2.84344 0.09426 0.06477 0.01233 0.07710 2.92054 R11 2.84491 0.09074 0.06352 0.01672 0.08024 2.92516 R12 2.75939 0.02275 0.01598 -0.00666 0.00932 2.76871 R13 2.58826 0.04151 0.04339 0.01276 0.05615 2.64441 R14 1.74000 0.05558 0.03689 0.00938 0.04627 1.78627 R15 1.73907 0.05512 0.03665 0.00897 0.04563 1.78470 R16 1.74273 0.05523 0.03741 0.00594 0.04336 1.78609 R17 1.73864 0.05464 0.03624 0.00973 0.04597 1.78461 R18 2.68818 -0.00465 -0.00567 -0.00998 -0.01565 2.67253 R19 1.84330 -0.00468 -0.00615 0.00042 -0.00573 1.83757 R20 2.69271 -0.00297 -0.00244 -0.01235 -0.01478 2.67792 R21 1.84423 -0.00549 -0.00736 0.00079 -0.00658 1.83765 R22 2.70946 -0.00042 -0.00305 -0.00309 -0.00610 2.70335 R23 2.70103 -0.00362 -0.00901 0.00307 -0.00606 2.69497 R24 2.32014 0.00415 -0.00332 -0.00343 -0.00675 2.31340 R25 2.48845 0.04434 0.03293 0.00504 0.03797 2.52642 R26 1.83217 0.04105 0.03446 0.00416 0.03862 1.87079 R27 1.83093 0.03989 0.03365 0.00330 0.03695 1.86788 R28 2.70377 0.00495 0.00542 0.01211 0.01752 2.72130 R29 2.60916 0.04021 0.04414 0.01336 0.05764 2.66680 R30 2.56073 0.01386 0.01288 -0.00071 0.01219 2.57292 R31 2.53489 0.03332 0.02856 -0.00160 0.02709 2.56197 R32 2.47097 0.01889 0.01177 0.00041 0.01217 2.48314 R33 2.89854 -0.00891 -0.02201 -0.00131 -0.02332 2.87522 R34 2.07191 0.00200 0.00236 0.00024 0.00260 2.07451 R35 2.07163 0.00100 0.00113 -0.00230 -0.00116 2.07047 R36 2.93056 -0.00243 -0.00406 0.00155 -0.00239 2.92818 R37 2.07509 -0.00186 -0.00300 -0.00266 -0.00566 2.06943 R38 2.92913 0.00147 0.00318 0.00318 0.00626 2.93539 R39 2.07629 0.00090 0.00214 -0.00096 0.00119 2.07748 R40 2.91821 -0.00032 0.00181 0.01266 0.01453 2.93274 R41 2.06903 0.00308 0.00557 -0.00100 0.00457 2.07360 R42 2.07406 0.00203 0.00381 0.00038 0.00418 2.07824 R43 2.64683 0.03758 0.03794 0.00092 0.03872 2.68555 R44 2.55801 0.00453 0.00142 0.00056 0.00185 2.55986 R45 1.94960 0.04242 0.04570 0.00280 0.04850 1.99810 R46 1.95272 0.04122 0.04528 0.00207 0.04735 2.00007 A1 1.84827 -0.00897 -0.05649 0.02584 -0.03563 1.81264 A2 1.89788 -0.02146 -0.08082 0.01328 -0.07125 1.82664 A3 1.95785 0.00750 0.04622 -0.00843 0.03936 1.99721 A4 1.89836 -0.00312 -0.03082 0.00008 -0.03645 1.86191 A5 1.89848 0.00580 0.03841 -0.01322 0.02541 1.92388 A6 1.95895 0.01849 0.07992 -0.01509 0.06565 2.02460 A7 1.87134 -0.01471 -0.06827 0.01551 -0.05798 1.81335 A8 1.88525 -0.00377 -0.04071 0.01539 -0.03186 1.85339 A9 1.89490 0.00640 0.03712 -0.00564 0.03243 1.92733 A10 1.88849 -0.01851 -0.06863 0.00452 -0.06913 1.81936 A11 1.97005 0.01428 0.06831 -0.00956 0.06021 2.03026 A12 1.95044 0.01446 0.06881 -0.01770 0.05192 2.00237 A13 1.84722 -0.00898 -0.04894 0.00838 -0.04366 1.80355 A14 1.87412 -0.02385 -0.08428 0.01607 -0.07041 1.80372 A15 1.97670 0.00584 0.03083 0.00724 0.03956 2.01626 A16 1.88129 0.00309 -0.00891 -0.00395 -0.01782 1.86347 A17 1.91622 0.00845 0.04355 -0.01486 0.02822 1.94444 A18 1.96238 0.01367 0.06224 -0.01178 0.05055 2.01293 A19 2.31324 0.02195 0.01395 0.02330 0.03725 2.35049 A20 2.28604 0.02431 0.01709 0.02751 0.04460 2.33064 A21 2.23517 0.00144 -0.01204 -0.00105 -0.01309 2.22208 A22 2.09090 0.00117 -0.02382 -0.00195 -0.02578 2.06513 A23 2.08294 -0.00141 -0.03430 -0.00886 -0.04316 2.03978 A24 2.09371 0.00269 -0.01650 -0.02809 -0.04459 2.04912 A25 2.07444 -0.00491 -0.04463 -0.01194 -0.05657 2.01787 A26 1.84803 0.00393 0.01536 -0.00021 0.01515 1.86318 A27 1.84297 0.00480 0.01898 0.00119 0.02018 1.86315 A28 1.86415 -0.00600 -0.02116 0.00860 -0.01258 1.85158 A29 2.08879 -0.00315 -0.01217 -0.00256 -0.01474 2.07405 A30 2.11063 0.00386 0.01159 0.00223 0.01380 2.12443 A31 2.08375 -0.00072 0.00056 0.00032 0.00087 2.08462 A32 2.09637 -0.00908 -0.02180 0.00049 -0.02180 2.07458 A33 2.11917 -0.00243 -0.00142 0.00011 -0.00186 2.11731 A34 2.06681 0.01147 0.02249 -0.00159 0.02075 2.08755 A35 2.12745 -0.00438 -0.01339 0.00098 -0.01209 2.11536 A36 1.94481 -0.00683 -0.02582 -0.00971 -0.03553 1.90928 A37 1.91084 0.00191 -0.00579 0.01525 0.00964 1.92048 A38 1.92792 0.00198 0.00407 -0.01391 -0.00979 1.91813 A39 1.90076 0.00162 0.00732 0.01168 0.01881 1.91957 A40 1.88190 0.00259 0.01813 -0.00502 0.01273 1.89463 A41 1.89667 -0.00118 0.00326 0.00198 0.00488 1.90155 A42 1.90705 -0.00041 -0.00553 0.00427 -0.00127 1.90579 A43 1.81055 0.00404 0.01146 -0.00430 0.00679 1.81734 A44 1.89984 0.00137 0.03142 -0.00831 0.02234 1.92218 A45 2.09174 -0.00662 -0.02931 0.00476 -0.02468 2.06706 A46 1.90350 -0.00244 -0.02795 -0.00140 -0.02895 1.87455 A47 1.84290 0.00498 0.02920 0.00345 0.03170 1.87459 A48 1.92976 -0.00476 -0.02418 0.01011 -0.01403 1.91573 A49 1.83861 0.00354 0.01329 -0.00598 0.00727 1.84588 A50 1.90240 0.00109 0.01911 -0.01072 0.00848 1.91088 A51 1.97065 0.00063 -0.00138 0.01551 0.01416 1.98482 A52 1.90745 0.00196 0.01153 -0.01106 0.00053 1.90798 A53 1.91318 -0.00245 -0.01794 0.00165 -0.01627 1.89691 A54 1.97790 0.00193 -0.00623 0.00527 -0.00144 1.97646 A55 1.96778 -0.00271 -0.02319 0.00790 -0.01554 1.95224 A56 1.87432 0.00304 0.04249 -0.01356 0.02916 1.90348 A57 1.80809 -0.00222 -0.00936 0.00335 -0.00604 1.80205 A58 1.95358 -0.00190 -0.00923 -0.00749 -0.01679 1.93679 A59 1.88114 0.00159 0.00333 0.00537 0.00866 1.88979 A60 1.95295 0.00479 0.01345 -0.00462 0.00809 1.96104 A61 1.97671 -0.00504 -0.03546 0.00492 -0.03039 1.94632 A62 1.87664 0.00261 0.03662 -0.00973 0.02696 1.90361 A63 1.81955 -0.00220 -0.00774 -0.00226 -0.01010 1.80945 A64 1.93912 -0.00156 -0.00819 0.00203 -0.00641 1.93271 A65 1.89911 0.00113 -0.00080 0.01064 0.00999 1.90910 A66 2.14113 -0.02056 -0.04187 0.00791 -0.03474 2.10640 A67 2.05864 0.03260 0.05881 -0.00661 0.05139 2.11004 A68 2.08336 -0.01204 -0.01684 -0.00046 -0.01755 2.06581 A69 2.06003 -0.00097 -0.00796 0.00086 -0.00708 2.05296 A70 2.11353 -0.00503 -0.01419 -0.00285 -0.01701 2.09651 A71 2.10957 0.00601 0.02211 0.00209 0.02413 2.13370 A72 2.13178 -0.00107 -0.00836 0.00214 -0.00629 2.12550 A73 2.09819 -0.00877 -0.03105 -0.00774 -0.03882 2.05936 A74 2.05313 0.00983 0.03929 0.00564 0.04487 2.09800 A75 2.04166 0.00006 -0.00622 -0.00064 -0.00706 2.03459 A76 2.13184 0.00213 0.00905 -0.00458 0.00453 2.13637 A77 2.10961 -0.00218 -0.00280 0.00507 0.00235 2.11196 D1 2.92606 -0.00767 -0.05105 0.00220 -0.04516 2.88091 D2 0.88862 0.01116 0.06407 -0.01793 0.04238 0.93100 D3 -1.28854 -0.00212 -0.01324 -0.00241 -0.01559 -1.30413 D4 -0.96088 0.01105 0.05019 -0.03633 0.01178 -0.94910 D5 1.07624 -0.02016 -0.09586 -0.00728 -0.10124 0.97500 D6 -3.06843 0.00415 0.00597 -0.03390 -0.02775 -3.09619 D7 2.99630 -0.01040 -0.07024 0.02398 -0.04265 2.95365 D8 0.99118 0.01327 0.06455 -0.01370 0.04815 1.03934 D9 -1.11037 -0.00361 -0.01227 0.01238 -0.00080 -1.11117 D10 -0.91043 0.01309 0.06335 -0.03260 0.02776 -0.88266 D11 1.12121 -0.01804 -0.08194 -0.01148 -0.09068 1.03052 D12 -3.04390 0.00093 -0.00109 -0.02703 -0.02787 -3.07177 D13 2.83948 -0.00867 -0.05321 0.00626 -0.04225 2.79723 D14 0.80998 0.01278 0.07566 -0.02210 0.04908 0.85906 D15 -1.35780 -0.00197 -0.00993 0.00383 -0.00631 -1.36411 D16 0.94264 0.01443 0.06692 -0.00364 0.06032 1.00296 D17 2.96308 -0.01443 -0.07948 0.02496 -0.05119 2.91190 D18 -1.14063 0.00032 0.00601 0.00401 0.00965 -1.13098 D19 3.06724 -0.00611 -0.04110 0.00737 -0.03041 3.03683 D20 1.06128 0.00558 0.03829 0.00051 0.03544 1.09672 D21 -1.11577 0.00173 -0.00137 -0.00119 -0.00251 -1.11828 D22 -1.01264 0.01242 0.05643 -0.00149 0.05363 -0.95901 D23 0.98841 -0.01785 -0.07173 0.01918 -0.05176 0.93665 D24 3.13136 0.00607 0.02362 -0.00689 0.01725 -3.13458 D25 -3.02578 -0.00467 -0.02955 0.01865 -0.00847 -3.03425 D26 1.27426 0.01584 0.07730 0.00303 0.07912 1.35339 D27 -0.84011 -0.00534 -0.00740 0.03160 0.02297 -0.81714 D28 -3.00304 0.00047 0.01285 0.01712 0.02984 -2.97320 D29 1.17641 0.00154 0.02443 -0.00139 0.02292 1.19933 D30 -0.91160 0.00057 0.02153 -0.00483 0.01694 -0.89466 D31 1.15441 0.00138 0.01255 -0.02019 -0.00772 1.14669 D32 -3.08184 -0.00204 -0.02074 -0.00665 -0.02712 -3.10896 D33 -1.01232 0.00030 -0.00237 -0.00420 -0.00675 -1.01908 D34 -1.08722 -0.00235 -0.03179 -0.01178 -0.04389 -1.13111 D35 -3.13775 0.00055 -0.00711 -0.00900 -0.01634 3.12910 D36 1.04671 0.00046 -0.00980 -0.01870 -0.02794 1.01877 D37 -2.97586 0.00250 0.01478 -0.00603 0.00878 -2.96709 D38 -0.72584 -0.00318 -0.01677 -0.00048 -0.01755 -0.74339 D39 1.23023 0.00489 0.03319 -0.00192 0.03150 1.26174 D40 2.77736 0.00235 -0.00079 0.02995 0.02922 2.80658 D41 0.64310 0.00208 0.00617 0.00926 0.01560 0.65871 D42 -1.40872 0.00253 0.01085 0.01575 0.02654 -1.38218 D43 0.06961 -0.00131 -0.02335 -0.00422 -0.02770 0.04191 D44 -3.06048 -0.00141 -0.01896 -0.01458 -0.03341 -3.09389 D45 -3.06597 -0.00101 -0.01844 -0.00154 -0.02010 -3.08607 D46 0.08712 -0.00111 -0.01404 -0.01190 -0.02582 0.06131 D47 -1.74710 -0.00077 -0.04362 -0.02856 -0.07238 -1.81948 D48 2.45254 -0.00113 -0.03292 -0.02980 -0.06296 2.38957 D49 0.32772 -0.00079 -0.02529 -0.03695 -0.06310 0.26462 D50 1.34999 -0.00153 -0.06669 -0.05508 -0.12111 1.22888 D51 -0.73357 -0.00189 -0.05599 -0.05632 -0.11168 -0.84525 D52 -2.85839 -0.00156 -0.04837 -0.06347 -0.11182 -2.97020 D53 0.06508 -0.00142 -0.05457 0.04080 -0.01413 0.05095 D54 -3.06615 -0.00117 -0.01342 -0.05761 -0.07065 -3.13679 D55 -3.03333 -0.00034 -0.03182 0.06649 0.03430 -2.99903 D56 0.11863 -0.00010 0.00933 -0.03192 -0.02222 0.09641 D57 3.08577 0.00170 0.03491 0.02931 0.06454 -3.13287 D58 -0.07010 0.00108 0.01752 0.03308 0.05156 -0.01854 D59 -0.09960 0.00045 0.01151 0.00328 0.01441 -0.08519 D60 3.02772 -0.00017 -0.00588 0.00705 0.00142 3.02914 D61 3.08655 0.00057 0.01855 -0.05728 -0.03942 3.04713 D62 -0.06492 0.00003 -0.01975 0.03657 0.01671 -0.04821 D63 3.14116 0.00088 0.01604 -0.02228 -0.00638 3.13478 D64 -0.01190 0.00091 0.01147 -0.01198 -0.00082 -0.01273 D65 1.19672 -0.00015 0.13453 -0.22201 -0.08744 1.10928 D66 -3.03156 0.00152 0.13405 -0.21272 -0.07869 -3.11025 D67 -0.89736 0.00022 0.11846 -0.20802 -0.08955 -0.98691 D68 -2.97682 -0.00101 0.11567 -0.20141 -0.08588 -3.06270 D69 -0.92192 0.00066 0.11519 -0.19212 -0.07713 -0.99905 D70 1.21229 -0.00065 0.09960 -0.18742 -0.08799 1.12430 D71 -0.92173 -0.00010 0.13331 -0.19550 -0.06201 -0.98375 D72 1.13317 0.00157 0.13283 -0.18622 -0.05327 1.07990 D73 -3.01581 0.00027 0.11723 -0.18151 -0.06413 -3.07994 D74 2.64460 -0.00035 -0.01561 0.00462 -0.01064 2.63396 D75 0.50637 0.00336 0.02295 -0.01026 0.01304 0.51941 D76 -1.51567 0.00363 0.02871 -0.01498 0.01392 -1.50175 D77 -1.50696 -0.00183 -0.03255 0.00978 -0.02253 -1.52950 D78 2.63799 0.00188 0.00601 -0.00510 0.00115 2.63914 D79 0.61595 0.00215 0.01177 -0.00982 0.00203 0.61798 D80 0.64744 -0.00552 -0.06587 0.01428 -0.05200 0.59544 D81 -1.49079 -0.00181 -0.02731 -0.00060 -0.02832 -1.51911 D82 2.77036 -0.00154 -0.02155 -0.00532 -0.02744 2.74292 D83 -2.43380 0.00252 0.04144 -0.01274 0.02883 -2.40498 D84 -0.29118 -0.00233 0.00093 -0.01080 -0.00988 -0.30106 D85 1.75157 -0.00299 -0.00842 0.00140 -0.00685 1.74473 D86 1.74171 0.00568 0.06315 -0.03007 0.03309 1.77480 D87 -2.39886 0.00083 0.02264 -0.02814 -0.00561 -2.40447 D88 -0.35610 0.00017 0.01329 -0.01594 -0.00258 -0.35868 D89 -0.38928 0.00450 0.06229 -0.02770 0.03460 -0.35468 D90 1.75334 -0.00035 0.02178 -0.02577 -0.00411 1.74923 D91 -2.48709 -0.00100 0.01244 -0.01357 -0.00108 -2.48817 D92 -0.14732 0.00176 0.00483 -0.00484 0.00008 -0.14724 D93 -2.27433 0.00019 0.01406 -0.00045 0.01324 -2.26109 D94 1.93858 0.00262 0.02805 -0.00667 0.02130 1.95988 D95 1.99761 0.00114 -0.02252 0.00822 -0.01396 1.98364 D96 -0.12939 -0.00042 -0.01330 0.01260 -0.00081 -0.13020 D97 -2.19968 0.00201 0.00070 0.00639 0.00725 -2.19242 D98 -2.21285 -0.00142 -0.03626 0.00375 -0.03229 -2.24515 D99 1.94333 -0.00298 -0.02704 0.00813 -0.01914 1.92419 D100 -0.12695 -0.00055 -0.01304 0.00192 -0.01108 -0.13803 D101 -3.12078 0.00031 0.00499 -0.00576 -0.00082 -3.12160 D102 0.03398 0.00018 0.00285 0.00735 0.01036 0.04434 D103 0.03264 0.00024 0.00966 -0.01641 -0.00658 0.02606 D104 -3.09579 0.00012 0.00752 -0.00329 0.00460 -3.09119 D105 0.02502 -0.00099 -0.02134 0.02053 -0.00055 0.02447 D106 -3.12956 -0.00083 -0.01912 0.00752 -0.01155 -3.14111 D107 -3.10265 -0.00024 -0.00428 0.01695 0.01337 -3.08927 D108 0.02596 -0.00009 -0.00206 0.00395 0.00238 0.02834 Item Value Threshold Converged? Maximum Force 0.101686 0.002500 NO RMS Force 0.022050 0.001667 NO Maximum Displacement 0.938251 0.010000 NO RMS Displacement 0.202336 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883960 0.000000 3 P 2.879620 4.679947 0.000000 4 O 1.559645 1.565633 3.270752 0.000000 5 O 1.566770 4.005159 1.566948 2.461241 0.000000 6 O 3.249754 1.542904 4.993182 2.447889 4.450418 7 O 1.540155 3.283625 3.335087 2.453633 2.492399 8 O 3.364037 1.548328 5.746662 2.490067 4.726893 9 O 3.995588 5.996246 1.545483 4.509742 2.441522 10 O 3.319227 4.102937 1.547925 2.939931 2.443585 11 O 8.108427 7.391893 9.669494 8.109678 9.256118 12 O 7.450978 5.964406 8.807529 6.971939 8.565213 13 O 4.556048 4.219692 6.451385 4.672424 5.806068 14 O 1.465809 3.592844 4.030480 2.544053 2.488304 15 O 4.029356 1.466734 5.158951 2.491086 4.808620 16 O 3.530814 5.244976 1.465138 4.037550 2.565223 17 O 6.196786 7.136562 7.242988 6.959859 6.882039 18 N 8.033093 9.383048 9.857293 9.140960 8.906380 19 N 6.000346 6.381161 7.846747 6.570829 7.127449 20 N 6.839429 8.040125 8.379064 7.827343 7.664861 21 C 4.492952 2.637510 6.345672 3.793453 5.785333 22 C 5.794943 5.639902 7.504298 6.049700 6.943577 23 C 5.027074 3.886235 6.685542 4.697029 6.231891 24 C 6.899327 6.150508 8.703314 6.888916 8.148002 25 C 6.514315 5.191254 8.233843 6.166208 7.767399 26 C 6.229789 7.114476 7.713746 7.028667 7.112468 27 C 7.155874 8.276390 9.029843 8.142223 8.123585 28 C 6.328340 6.659576 8.521552 6.919618 7.591063 29 C 6.923773 7.637244 9.121532 7.724362 8.103972 30 H 2.155690 4.224302 3.547958 3.334079 2.761252 31 H 3.547787 2.147343 5.892843 2.724787 4.787722 32 H 4.158903 6.071301 2.150940 4.575947 2.654054 33 H 4.199751 4.710773 2.133519 3.730733 3.317222 34 H 8.458766 8.007059 10.064453 8.618945 9.595491 35 H 7.409989 5.612992 8.684962 6.736707 8.498040 36 H 8.356155 9.907435 9.942270 9.546986 9.080551 37 H 8.518251 9.795408 10.507823 9.605159 9.459186 38 H 5.290972 2.999830 6.887101 4.344149 6.480484 39 H 4.684815 2.883774 6.909144 4.083704 6.126410 40 H 6.064947 6.032790 7.371917 6.331223 7.025922 41 H 5.147795 4.136253 6.332003 4.790232 6.134814 42 H 7.212137 6.442833 9.282032 7.235002 8.566311 43 H 6.807185 5.192545 8.752384 6.344543 8.164902 44 H 6.373115 6.301188 8.744422 6.768623 7.759157 45 H 7.422140 8.067020 9.788123 8.202770 8.660357 6 7 8 9 10 6 O 0.000000 7 O 2.877016 0.000000 8 O 2.439930 3.890988 0.000000 9 O 6.471183 4.651118 6.935081 0.000000 10 O 4.667241 3.960356 5.346785 2.482941 0.000000 11 O 5.909616 6.810304 7.561738 11.137884 9.865688 12 O 4.556199 6.390615 6.390108 10.349161 8.607715 13 O 2.838795 3.361276 4.424508 7.897210 6.703242 14 O 4.119581 2.549523 3.426266 4.808847 4.534301 15 O 2.557155 4.536459 2.539395 6.387117 4.158144 16 O 5.125534 3.315108 6.403614 2.487602 2.546262 17 O 5.854691 4.692809 7.524241 8.419746 8.071781 18 N 8.484898 7.021109 9.039813 10.727395 10.884351 19 N 5.116049 4.682336 6.359889 9.136638 8.448999 20 N 6.940560 5.554292 8.021331 9.408367 9.337233 21 C 1.399359 3.919493 2.998935 7.840249 6.033437 22 C 4.215072 4.458234 5.818004 8.918303 7.880484 23 C 2.384775 4.004850 4.310171 8.207150 6.625842 24 C 4.723834 5.697836 6.206796 10.172117 8.878359 25 C 3.786122 5.484866 5.385277 9.756300 8.148175 26 C 5.884100 4.820677 7.247135 8.889131 8.526269 27 C 7.282718 6.036979 8.007988 10.036160 9.950530 28 C 5.568251 5.227576 6.314015 9.759935 9.108407 29 C 6.674670 5.908359 7.186229 10.226973 9.864967 30 H 3.732462 0.945253 4.738197 4.711326 4.472808 31 H 3.308267 4.383023 0.944421 6.923752 5.463628 32 H 6.753000 5.080008 6.899065 0.945156 2.705172 33 H 5.171226 4.668002 6.059930 2.853299 0.944375 34 H 6.541802 7.117806 8.098290 11.486797 10.389537 35 H 4.323152 6.493309 6.117090 10.229545 8.317103 36 H 9.002822 7.314079 9.669678 10.729460 11.064682 37 H 8.970123 7.616225 9.304578 11.358057 11.503507 38 H 2.053271 4.828391 3.483662 8.383737 6.355187 39 H 2.049982 4.258698 2.638360 8.343387 6.656225 40 H 4.548209 4.615592 6.454446 8.782217 7.783360 41 H 2.613550 4.034494 4.897173 7.869020 6.247555 42 H 5.149522 6.126386 6.231101 10.720513 9.469678 43 H 3.983281 5.964896 5.132486 10.261348 8.570982 44 H 5.265881 5.412098 5.803970 10.031353 9.174077 45 H 7.228126 6.567075 7.424087 10.852975 10.502045 11 12 13 14 15 11 O 0.000000 12 O 2.605345 0.000000 13 O 3.577658 3.523563 0.000000 14 O 8.653603 8.226389 5.100164 0.000000 15 O 8.242108 6.432219 5.383549 4.807767 0.000000 16 O 9.002399 8.306271 6.085909 4.789095 5.808217 17 O 4.355727 5.665699 3.514036 6.740159 8.324183 18 N 6.854512 8.761783 6.110563 7.700670 10.816187 19 N 3.310406 4.767974 2.339819 6.245510 7.649549 20 N 5.247001 7.002560 4.442248 6.909561 9.396770 21 C 4.895958 3.422269 2.411672 5.163636 3.408523 22 C 2.476023 3.390872 1.430552 6.294189 6.755390 23 C 3.536235 2.468968 1.426116 5.762338 4.742530 24 C 1.414240 2.455582 2.351481 7.361296 7.095333 25 C 2.458187 1.417097 2.376996 7.119197 5.916075 26 C 4.173114 5.734001 3.300160 6.530447 8.398280 27 C 5.618379 7.438180 4.807924 6.974364 9.681738 28 C 3.945027 5.438939 2.996369 6.271937 7.985263 29 C 5.086499 6.773740 4.230331 6.659315 9.025687 30 H 6.897827 6.798420 3.622100 2.894607 5.478754 31 H 8.468668 7.326674 5.290464 3.350432 2.868857 32 H 11.712143 10.853483 8.365008 4.779185 6.387105 33 H 10.184756 8.812977 7.208419 5.462035 4.561298 34 H 0.972400 3.574090 3.969479 8.911149 8.957802 35 H 3.572257 0.972441 3.941311 8.239116 5.879154 36 H 7.390210 9.317828 6.660727 8.083059 11.334814 37 H 7.355628 9.273549 6.651968 8.041364 11.238593 38 H 5.233485 3.259775 3.359372 6.033058 3.288322 39 H 5.069118 3.912741 2.620954 5.045852 3.781759 40 H 2.542133 3.411147 2.079460 6.753014 7.055786 41 H 3.784814 2.493696 2.070827 6.109871 4.826372 42 H 2.053720 3.221054 2.833475 7.468244 7.444588 43 H 3.130889 2.058139 2.976495 7.262480 5.857000 44 H 3.876105 5.088244 2.918606 6.268421 7.573343 45 H 5.781379 7.424345 4.960346 6.972945 9.456995 16 17 18 19 20 16 O 0.000000 17 O 6.324789 0.000000 18 N 9.373555 4.512144 0.000000 19 N 7.285933 2.292063 4.046411 0.000000 20 N 7.696344 2.245248 2.267864 2.376401 0.000000 21 C 6.343068 5.805348 8.346662 4.696273 6.826542 22 C 6.930641 2.739724 5.485538 1.440047 3.686130 23 C 6.356214 4.552204 7.482051 3.561451 5.760601 24 C 8.196852 4.096620 6.400120 2.568982 4.852273 25 C 7.850883 5.043160 7.690672 3.735153 6.081645 26 C 6.979457 1.224196 3.527735 1.411210 1.355739 27 C 8.520207 3.438053 1.336925 2.710009 1.314021 28 C 8.145345 3.509072 3.589684 1.361529 2.730346 29 C 8.762541 3.996049 2.390378 2.373091 2.395688 30 H 3.300403 4.187672 6.413711 4.469207 4.953375 31 H 6.731142 8.268465 9.518988 7.118679 8.645496 32 H 3.343732 9.119763 11.194949 9.671838 9.992450 33 H 2.758228 8.470605 11.549297 8.983488 9.895603 34 H 9.357791 4.107920 6.193447 3.070419 4.707525 35 H 8.279568 6.385119 9.533135 5.512549 7.774775 36 H 9.373677 4.580448 0.989979 4.596778 2.442167 37 H 10.121787 5.410514 0.988441 4.651543 3.177712 38 H 6.903770 6.653472 9.364624 5.603265 7.800792 39 H 7.030291 6.129593 8.065371 4.659892 6.800196 40 H 6.608911 2.257908 5.878802 2.053378 3.820001 41 H 5.836775 4.454958 7.958474 4.022840 6.034442 42 H 8.890364 4.680847 6.139983 2.728399 4.947647 43 H 8.527885 5.932331 8.083749 4.330036 6.705611 44 H 8.492371 4.356433 4.473701 2.079219 3.786230 45 H 9.545956 5.052715 2.672573 3.333265 3.354187 21 22 23 24 25 21 C 0.000000 22 C 3.621972 0.000000 23 C 1.521498 2.282751 0.000000 24 C 3.706379 1.549524 2.441547 0.000000 25 C 2.574762 2.431438 1.553343 1.551941 0.000000 26 C 5.708398 2.455058 4.532196 3.744089 4.882825 27 C 7.082108 4.149356 6.163026 5.099872 6.369397 28 C 5.067925 2.442432 4.208133 3.071174 4.230269 29 C 6.303832 3.693842 5.516237 4.371525 5.582489 30 H 4.646277 4.480771 4.487117 5.868806 5.887184 31 H 3.940472 6.676736 5.248305 7.098830 6.313801 32 H 8.144310 9.464775 8.656452 10.677130 10.209352 33 H 6.478169 8.327812 7.012218 9.284731 8.497654 34 H 5.600610 2.668469 4.226573 1.933498 3.284181 35 H 3.202926 4.107111 2.651075 3.282916 1.936006 36 H 8.954046 6.007313 8.037011 7.024591 8.316766 37 H 8.781273 6.080941 8.007772 6.858628 8.143547 38 H 1.097781 4.404101 2.159094 4.210464 2.803072 39 H 1.095643 3.796233 2.139228 3.756497 2.816698 40 H 4.095312 1.095097 2.632389 2.148368 2.862919 41 H 2.151805 2.687379 1.099354 3.013265 2.171546 42 H 4.069716 2.195925 3.094288 1.097303 2.163501 43 H 2.615767 3.214959 2.198189 2.179653 1.099758 44 H 4.594489 2.623124 3.920879 2.818244 3.786159 45 H 6.817836 4.546692 6.187320 5.028135 6.177634 26 27 28 29 30 26 C 0.000000 27 C 2.326034 0.000000 28 C 2.396636 2.361566 0.000000 29 C 2.775092 1.421133 1.354621 0.000000 30 H 4.352031 5.510333 5.060883 5.584368 0.000000 31 H 7.962117 8.567695 6.988062 7.753034 5.197304 32 H 9.504304 10.528815 10.197937 10.645373 5.221359 33 H 9.026404 10.587825 9.732478 10.537207 5.149431 34 H 3.797416 5.030687 3.624219 4.591709 7.089594 35 H 6.491431 8.201973 6.144478 7.495929 7.012691 36 H 3.796310 2.010982 4.370468 3.283479 6.612680 37 H 4.352838 2.038137 3.933660 2.599744 7.062075 38 H 6.630156 8.081854 6.001219 7.276639 5.596889 39 H 5.812553 6.849693 4.728751 5.904167 4.954431 40 H 2.474515 4.578759 3.311655 4.422655 4.559856 41 H 4.727266 6.640690 4.918572 6.191371 4.481860 42 H 4.057146 4.906688 2.705876 3.936924 6.299294 43 H 5.611864 6.801773 4.509749 5.825235 6.447892 44 H 3.343932 3.336510 1.057351 2.096246 5.422013 45 H 3.832894 2.179888 2.105303 1.058389 6.293832 31 32 33 34 35 31 H 0.000000 32 H 6.761022 0.000000 33 H 6.221285 3.150631 0.000000 34 H 8.977422 12.076659 10.744692 0.000000 35 H 7.035454 10.690064 8.478780 4.539667 0.000000 36 H 10.144176 11.237909 11.699056 6.710512 10.099884 37 H 9.732002 11.767300 12.208715 6.682834 10.033594 38 H 4.370410 8.666588 6.686553 6.049057 2.743042 39 H 3.539597 8.570305 7.199569 5.687823 3.781359 40 H 7.327601 9.413700 8.131051 2.753505 4.147249 41 H 5.820571 8.397327 6.509106 4.511089 2.603185 42 H 7.067735 11.163968 9.949999 2.268178 3.958000 43 H 6.019302 10.631337 8.968074 3.889226 2.272038 44 H 6.482228 10.406379 9.811192 3.717753 5.719887 45 H 7.912214 11.201898 11.220371 5.287875 8.112101 36 37 38 39 40 36 H 0.000000 37 H 1.708507 0.000000 38 H 9.976814 9.795603 0.000000 39 H 8.760130 8.386716 1.785155 0.000000 40 H 6.247736 6.591447 4.770126 4.511620 0.000000 41 H 8.406240 8.581206 2.515060 3.048982 2.574509 42 H 6.877501 6.451367 4.609982 3.814435 3.044220 43 H 8.798564 8.420782 2.705911 2.500214 3.846719 44 H 5.320442 4.663201 5.467504 4.086043 3.661589 45 H 3.656128 2.471724 7.773893 6.267817 5.368160 41 42 43 44 45 41 H 0.000000 42 H 3.884995 0.000000 43 H 3.018275 2.265613 0.000000 44 H 4.801954 2.173604 3.827779 0.000000 45 H 6.964832 4.401567 6.251586 2.431958 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.426816 -0.864724 0.914234 2 15 0 2.201564 2.004878 1.092761 3 15 0 4.249349 -1.511077 -1.219497 4 8 0 2.896397 0.621518 0.858814 5 8 0 3.572793 -1.647666 0.187252 6 8 0 0.934274 1.936136 0.215377 7 8 0 1.197365 -0.919806 -0.011775 8 8 0 1.662182 1.977190 2.543836 9 8 0 5.404750 -2.535809 -1.160400 10 8 0 4.896004 -0.105566 -1.170006 11 8 0 -4.710932 2.111061 -1.523765 12 8 0 -2.748409 3.815666 -1.698825 13 8 0 -1.660609 0.844091 -0.149010 14 8 0 2.234741 -1.389719 2.269255 15 8 0 3.133074 3.100757 0.805274 16 8 0 3.373622 -1.758139 -2.367840 17 8 0 -2.941351 -1.837366 -2.024626 18 7 0 -4.907463 -4.114190 1.338397 19 7 0 -3.474270 -0.634215 -0.147933 20 7 0 -3.960527 -2.950441 -0.362253 21 6 0 -0.220432 2.718235 0.330190 22 6 0 -2.942447 0.573816 -0.723748 23 6 0 -1.303665 2.156303 -0.578542 24 6 0 -3.730506 1.893542 -0.528011 25 6 0 -2.621428 2.978567 -0.562470 26 6 0 -3.452065 -1.820363 -0.912178 27 6 0 -4.414431 -2.962817 0.870820 28 6 0 -3.894437 -0.675763 1.146477 29 6 0 -4.386965 -1.809467 1.700670 30 1 0 0.847934 -1.767023 -0.243345 31 1 0 2.291436 1.819451 3.230195 32 1 0 6.019411 -2.457733 -0.446667 33 1 0 5.281669 0.195096 -1.977911 34 1 0 -5.379040 1.412703 -1.416573 35 1 0 -2.032230 4.471311 -1.645373 36 1 0 -4.879938 -4.915941 0.758315 37 1 0 -5.306778 -4.180451 2.240157 38 1 0 0.000011 3.757320 0.053007 39 1 0 -0.585279 2.695240 1.363046 40 1 0 -2.844698 0.407431 -1.801708 41 1 0 -0.927115 2.114601 -1.610554 42 1 0 -4.209472 1.922246 0.458823 43 1 0 -2.685013 3.594486 0.346412 44 1 0 -3.803398 0.203749 1.726272 45 1 0 -4.710570 -1.827817 2.708207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1776002 0.0826545 0.0679140 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3829.1576332384 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.20597100 A.U. after 13 cycles Convg = 0.3441D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051176240 RMS 0.011001168 Step number 4 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00291 0.00995 0.01307 0.01350 Eigenvalues --- 0.01353 0.02001 0.02461 0.02541 0.02568 Eigenvalues --- 0.02615 0.02627 0.02646 0.02902 0.02912 Eigenvalues --- 0.03025 0.03244 0.03249 0.03642 0.04242 Eigenvalues --- 0.04730 0.05078 0.05250 0.05272 0.05294 Eigenvalues --- 0.05304 0.05314 0.05315 0.05361 0.05407 Eigenvalues --- 0.05437 0.05455 0.05465 0.05531 0.05816 Eigenvalues --- 0.05917 0.06014 0.06200 0.07774 0.08763 Eigenvalues --- 0.10354 0.11576 0.13417 0.13863 0.14077 Eigenvalues --- 0.14151 0.14270 0.14824 0.14887 0.15058 Eigenvalues --- 0.15245 0.15358 0.15471 0.15568 0.15959 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16552 0.17030 Eigenvalues --- 0.19127 0.20077 0.21714 0.21792 0.21867 Eigenvalues --- 0.22019 0.22095 0.22111 0.22173 0.22458 Eigenvalues --- 0.24415 0.24894 0.24906 0.24983 0.25000 Eigenvalues --- 0.25003 0.25201 0.25494 0.25576 0.27028 Eigenvalues --- 0.27638 0.28031 0.33699 0.33965 0.34216 Eigenvalues --- 0.34245 0.34309 0.34671 0.37866 0.38079 Eigenvalues --- 0.41241 0.41541 0.41616 0.48116 0.48701 Eigenvalues --- 0.49361 0.51121 0.51389 0.52004 0.52673 Eigenvalues --- 0.55527 0.57170 0.61064 0.61276 0.62875 Eigenvalues --- 0.66359 0.67677 0.72733 0.76991 0.77127 Eigenvalues --- 0.77195 0.80367 0.92076 0.93042 0.93559 Eigenvalues --- 0.94274 0.95078 0.96859 0.97699 0.98393 Eigenvalues --- 1.00083 1.00219 1.00401 1.026781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.706 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.94241 -0.94241 Cosine: 0.706 > 0.500 Length: 1.414 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.32142540 RMS(Int)= 0.01279054 Iteration 2 RMS(Cart)= 0.06329419 RMS(Int)= 0.00098854 Iteration 3 RMS(Cart)= 0.00101433 RMS(Int)= 0.00094922 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00094922 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94730 0.04330 0.05558 0.00579 0.06138 3.00868 R2 2.96077 0.04827 0.05887 0.00677 0.06564 3.02641 R3 2.91047 0.04191 0.05045 0.00847 0.05892 2.96939 R4 2.76998 0.01042 0.00563 -0.00134 0.00428 2.77426 R5 2.95862 0.05118 0.06121 0.00793 0.06914 3.02776 R6 2.91567 0.03569 0.04578 0.00642 0.05220 2.96787 R7 2.92592 0.04871 0.05693 0.01246 0.06940 2.99531 R8 2.77173 0.01088 0.00640 -0.00198 0.00442 2.77615 R9 2.96110 0.04743 0.06028 0.00742 0.06770 3.02880 R10 2.92054 0.04968 0.05411 0.01023 0.06434 2.98488 R11 2.92516 0.04851 0.05632 0.01140 0.06772 2.99287 R12 2.76871 0.00933 0.00654 -0.00211 0.00443 2.77314 R13 2.64441 0.02014 0.03941 0.00321 0.04261 2.68702 R14 1.78627 0.02628 0.03247 0.00128 0.03375 1.82002 R15 1.78470 0.02652 0.03202 0.00210 0.03412 1.81882 R16 1.78609 0.02696 0.03043 0.00265 0.03307 1.81916 R17 1.78461 0.02638 0.03227 0.00231 0.03458 1.81919 R18 2.67253 -0.00210 -0.01099 -0.00052 -0.01151 2.66102 R19 1.83757 -0.00186 -0.00402 0.00087 -0.00316 1.83441 R20 2.67792 -0.00057 -0.01038 0.00193 -0.00844 2.66948 R21 1.83765 -0.00248 -0.00462 0.00022 -0.00440 1.83325 R22 2.70335 -0.00094 -0.00428 -0.00248 -0.00669 2.69666 R23 2.69497 -0.00204 -0.00425 -0.00058 -0.00491 2.69006 R24 2.31340 0.00238 -0.00474 0.00005 -0.00468 2.30871 R25 2.52642 0.02029 0.02665 -0.00041 0.02624 2.55266 R26 1.87079 0.01882 0.02711 -0.00062 0.02649 1.89727 R27 1.86788 0.01810 0.02593 -0.00109 0.02484 1.89272 R28 2.72130 0.00167 0.01230 -0.00136 0.01094 2.73224 R29 2.66680 0.02085 0.04045 0.00652 0.04758 2.71438 R30 2.57292 0.00547 0.00855 -0.00259 0.00612 2.57903 R31 2.56197 0.01546 0.01901 -0.00055 0.01899 2.58097 R32 2.48314 0.00823 0.00854 -0.00141 0.00699 2.49013 R33 2.87522 -0.00288 -0.01637 0.00624 -0.01012 2.86509 R34 2.07451 0.00022 0.00183 -0.00304 -0.00122 2.07329 R35 2.07047 0.00080 -0.00082 0.00121 0.00040 2.07086 R36 2.92818 -0.00125 -0.00167 -0.00058 -0.00211 2.92607 R37 2.06943 -0.00054 -0.00397 0.00120 -0.00277 2.06666 R38 2.93539 0.00129 0.00439 0.00305 0.00730 2.94269 R39 2.07748 0.00068 0.00083 0.00109 0.00192 2.07940 R40 2.93274 -0.00052 0.01020 -0.00189 0.00831 2.94105 R41 2.07360 0.00180 0.00321 0.00148 0.00469 2.07829 R42 2.07824 0.00077 0.00294 -0.00071 0.00223 2.08047 R43 2.68555 0.01702 0.02717 -0.00132 0.02520 2.71075 R44 2.55986 0.00182 0.00130 -0.00065 0.00015 2.56001 R45 1.99810 0.02007 0.03404 0.00086 0.03490 2.03300 R46 2.00007 0.01910 0.03323 -0.00039 0.03284 2.03291 A1 1.81264 -0.00518 -0.02501 -0.00236 -0.02982 1.78282 A2 1.82664 -0.00959 -0.05000 0.00744 -0.04431 1.78233 A3 1.99721 0.00267 0.02762 -0.00973 0.01862 2.01582 A4 1.86191 -0.00075 -0.02558 0.01093 -0.01738 1.84453 A5 1.92388 0.00193 0.01783 -0.00764 0.01024 1.93413 A6 2.02460 0.00897 0.04608 0.00257 0.04903 2.07364 A7 1.81335 -0.00618 -0.04069 0.01124 -0.03194 1.78142 A8 1.85339 -0.00202 -0.02236 0.00488 -0.02062 1.83276 A9 1.92733 0.00155 0.02276 -0.01399 0.00924 1.93657 A10 1.81936 -0.00815 -0.04852 0.01026 -0.04054 1.77882 A11 2.03026 0.00650 0.04226 -0.00268 0.04024 2.07051 A12 2.00237 0.00629 0.03644 -0.00658 0.03028 2.03265 A13 1.80355 -0.00473 -0.03064 -0.00057 -0.03281 1.77075 A14 1.80372 -0.01123 -0.04941 0.00108 -0.04950 1.75421 A15 2.01626 0.00207 0.02776 -0.00766 0.02090 2.03716 A16 1.86347 0.00227 -0.01251 0.01139 -0.00390 1.85957 A17 1.94444 0.00413 0.01981 0.00206 0.02160 1.96604 A18 2.01293 0.00577 0.03547 -0.00473 0.03074 2.04367 A19 2.35049 0.01108 0.02614 0.00423 0.03037 2.38086 A20 2.33064 0.01108 0.03130 -0.00197 0.02933 2.35997 A21 2.22208 -0.00205 -0.00918 -0.01687 -0.02606 2.19602 A22 2.06513 -0.00023 -0.01809 -0.00905 -0.02714 2.03798 A23 2.03978 -0.00137 -0.03029 -0.00908 -0.03938 2.00040 A24 2.04912 -0.00014 -0.03130 -0.01663 -0.04793 2.00119 A25 2.01787 -0.00312 -0.03970 -0.01026 -0.04996 1.96792 A26 1.86318 0.00175 0.01063 -0.00068 0.00996 1.87314 A27 1.86315 0.00247 0.01416 0.00227 0.01643 1.87958 A28 1.85158 -0.00336 -0.00883 0.00390 -0.00488 1.84669 A29 2.07405 -0.00127 -0.01034 0.00154 -0.00881 2.06524 A30 2.12443 0.00162 0.00969 -0.00166 0.00802 2.13245 A31 2.08462 -0.00034 0.00061 0.00020 0.00080 2.08542 A32 2.07458 -0.00250 -0.01530 0.01064 -0.00567 2.06891 A33 2.11731 -0.00303 -0.00131 -0.01022 -0.01272 2.10459 A34 2.08755 0.00547 0.01456 -0.00167 0.01322 2.10077 A35 2.11536 -0.00133 -0.00849 0.00110 -0.00609 2.10927 A36 1.90928 -0.00234 -0.02494 0.00382 -0.02111 1.88817 A37 1.92048 -0.00027 0.00676 -0.02161 -0.01474 1.90573 A38 1.91813 0.00096 -0.00687 0.00857 0.00183 1.91996 A39 1.91957 0.00058 0.01320 -0.00463 0.00823 1.92780 A40 1.89463 0.00170 0.00894 0.01353 0.02213 1.91676 A41 1.90155 -0.00059 0.00342 0.00082 0.00382 1.90537 A42 1.90579 -0.00065 -0.00089 -0.00938 -0.01039 1.89539 A43 1.81734 0.00256 0.00477 0.00473 0.00909 1.82643 A44 1.92218 0.00063 0.01568 0.00604 0.02093 1.94311 A45 2.06706 -0.00403 -0.01732 -0.01201 -0.02945 2.03760 A46 1.87455 -0.00049 -0.02032 0.00693 -0.01289 1.86167 A47 1.87459 0.00229 0.02225 0.00475 0.02622 1.90081 A48 1.91573 -0.00326 -0.00985 -0.01315 -0.02292 1.89281 A49 1.84588 0.00205 0.00510 0.00217 0.00725 1.85313 A50 1.91088 0.00090 0.00595 0.00772 0.01377 1.92465 A51 1.98482 0.00045 0.00994 -0.00208 0.00784 1.99266 A52 1.90798 0.00170 0.00037 0.01260 0.01305 1.92103 A53 1.89691 -0.00182 -0.01142 -0.00724 -0.01860 1.87831 A54 1.97646 0.00131 -0.00101 0.00664 0.00539 1.98185 A55 1.95224 -0.00126 -0.01090 0.00167 -0.00929 1.94295 A56 1.90348 0.00150 0.02047 0.00212 0.02274 1.92623 A57 1.80205 -0.00124 -0.00424 0.00179 -0.00232 1.79974 A58 1.93679 -0.00108 -0.01179 -0.00588 -0.01770 1.91909 A59 1.88979 0.00058 0.00608 -0.00712 -0.00123 1.88856 A60 1.96104 0.00254 0.00568 0.00648 0.01179 1.97283 A61 1.94632 -0.00199 -0.02133 0.00435 -0.01684 1.92948 A62 1.90361 0.00121 0.01892 0.00182 0.02075 1.92435 A63 1.80945 -0.00136 -0.00709 0.00031 -0.00688 1.80257 A64 1.93271 -0.00065 -0.00450 -0.00112 -0.00587 1.92684 A65 1.90910 0.00006 0.00701 -0.01251 -0.00544 1.90366 A66 2.10640 -0.00922 -0.02438 0.00690 -0.02306 2.08334 A67 2.11004 0.01609 0.03607 0.00735 0.03735 2.14738 A68 2.06581 -0.00671 -0.01232 -0.00539 -0.02114 2.04467 A69 2.05296 -0.00058 -0.00497 -0.00063 -0.00547 2.04749 A70 2.09651 -0.00226 -0.01194 0.00053 -0.01127 2.08524 A71 2.13370 0.00283 0.01693 0.00002 0.01662 2.15032 A72 2.12550 -0.00043 -0.00441 -0.00016 -0.00456 2.12094 A73 2.05936 -0.00393 -0.02725 0.00139 -0.02591 2.03345 A74 2.09800 0.00437 0.03149 -0.00076 0.03067 2.12867 A75 2.03459 0.00007 -0.00496 -0.00018 -0.00598 2.02862 A76 2.13637 0.00076 0.00318 -0.00210 0.00143 2.13780 A77 2.11196 -0.00082 0.00165 0.00277 0.00477 2.11673 D1 2.88091 -0.00142 -0.03169 0.02580 -0.00400 2.87691 D2 0.93100 0.00492 0.02974 0.01194 0.03982 0.97082 D3 -1.30413 -0.00104 -0.01094 0.00949 -0.00148 -1.30561 D4 -0.94910 0.00322 0.00827 -0.03074 -0.02352 -0.97262 D5 0.97500 -0.00981 -0.07105 -0.01937 -0.08937 0.88563 D6 -3.09619 0.00212 -0.01948 -0.01364 -0.03312 -3.12931 D7 2.95365 -0.00389 -0.02994 0.00949 -0.01850 2.93514 D8 1.03934 0.00611 0.03379 0.00484 0.03720 1.07653 D9 -1.11117 -0.00190 -0.00056 0.00452 0.00344 -1.10773 D10 -0.88266 0.00502 0.01949 -0.00913 0.00894 -0.87373 D11 1.03052 -0.00716 -0.06364 0.00845 -0.05385 0.97667 D12 -3.07177 0.00021 -0.01956 -0.00504 -0.02453 -3.09630 D13 2.79723 -0.00205 -0.02966 0.02181 -0.00537 2.79185 D14 0.85906 0.00538 0.03444 0.00861 0.04070 0.89976 D15 -1.36411 -0.00077 -0.00443 0.01076 0.00622 -1.35789 D16 1.00296 0.00562 0.04234 0.00055 0.04131 1.04427 D17 2.91190 -0.00521 -0.03592 0.01886 -0.01531 2.89658 D18 -1.13098 0.00113 0.00677 0.01894 0.02554 -1.10544 D19 3.03683 -0.00175 -0.02134 0.00703 -0.01232 3.02450 D20 1.09672 0.00132 0.02488 -0.00550 0.01738 1.11410 D21 -1.11828 0.00124 -0.00176 0.00478 0.00303 -1.11526 D22 -0.95901 0.00533 0.03764 -0.00018 0.03668 -0.92233 D23 0.93665 -0.00813 -0.03632 0.00479 -0.03102 0.90563 D24 -3.13458 0.00355 0.01210 0.00832 0.02069 -3.11388 D25 -3.03425 -0.00051 -0.00594 0.02735 0.02274 -3.01151 D26 1.35339 0.00837 0.05553 0.02354 0.07841 1.43180 D27 -0.81714 -0.00275 0.01612 0.01524 0.03069 -0.78645 D28 -2.97320 0.00045 0.02094 0.03041 0.05134 -2.92186 D29 1.19933 0.00138 0.01609 0.04729 0.06319 1.26252 D30 -0.89466 0.00168 0.01189 0.05446 0.06655 -0.82811 D31 1.14669 0.00059 -0.00542 -0.01323 -0.01866 1.12803 D32 -3.10896 -0.00097 -0.01904 -0.00546 -0.02435 -3.13332 D33 -1.01908 -0.00006 -0.00474 -0.01189 -0.01677 -1.03585 D34 -1.13111 -0.00147 -0.03081 -0.02261 -0.05366 -1.18478 D35 3.12910 -0.00009 -0.01147 -0.02996 -0.04153 3.08757 D36 1.01877 0.00030 -0.01961 -0.01831 -0.03756 0.98121 D37 -2.96709 0.00214 0.00616 0.03191 0.03809 -2.92899 D38 -0.74339 -0.00150 -0.01232 0.01490 0.00236 -0.74103 D39 1.26174 0.00276 0.02211 0.02555 0.04788 1.30961 D40 2.80658 0.00076 0.02051 -0.02206 -0.00144 2.80514 D41 0.65871 0.00083 0.01095 -0.01338 -0.00221 0.65650 D42 -1.38218 0.00140 0.01862 -0.00991 0.00878 -1.37340 D43 0.04191 -0.00101 -0.01944 -0.01684 -0.03611 0.00581 D44 -3.09389 -0.00064 -0.02345 -0.00111 -0.02473 -3.11862 D45 -3.08607 -0.00101 -0.01411 -0.02281 -0.03675 -3.12282 D46 0.06131 -0.00064 -0.01812 -0.00708 -0.02537 0.03594 D47 -1.81948 -0.00087 -0.05080 -0.04784 -0.09862 -1.91810 D48 2.38957 -0.00095 -0.04419 -0.03818 -0.08269 2.30689 D49 0.26462 -0.00076 -0.04428 -0.04184 -0.08673 0.17789 D50 1.22888 -0.00121 -0.08500 -0.06353 -0.14790 1.08098 D51 -0.84525 -0.00129 -0.07838 -0.05387 -0.13196 -0.97721 D52 -2.97020 -0.00111 -0.07848 -0.05753 -0.13601 -3.10621 D53 0.05095 -0.00347 -0.00991 -0.13978 -0.14830 -0.09735 D54 -3.13679 0.00091 -0.04958 0.07787 0.02763 -3.10917 D55 -2.99903 -0.00268 0.02407 -0.12388 -0.09772 -3.09675 D56 0.09641 0.00171 -0.01560 0.09377 0.07820 0.17461 D57 -3.13287 0.00017 0.04530 -0.02644 0.01971 -3.11316 D58 -0.01854 0.00035 0.03619 -0.00681 0.02999 0.01145 D59 -0.08519 -0.00060 0.01011 -0.04160 -0.03149 -0.11669 D60 3.02914 -0.00042 0.00100 -0.02197 -0.02121 3.00793 D61 3.04713 0.00210 -0.02766 0.13150 0.10651 -3.12955 D62 -0.04821 -0.00159 0.01173 -0.08661 -0.07469 -0.12289 D63 3.13478 0.00122 -0.00448 0.04336 0.03955 -3.10885 D64 -0.01273 0.00083 -0.00058 0.02728 0.02761 0.01488 D65 1.10928 0.00116 -0.06136 0.28933 0.22801 1.33730 D66 -3.11025 0.00179 -0.05522 0.28165 0.22632 -2.88393 D67 -0.98691 0.00100 -0.06285 0.28013 0.21732 -0.76959 D68 -3.06270 -0.00029 -0.06027 0.26213 0.20175 -2.86095 D69 -0.99905 0.00034 -0.05413 0.25445 0.20005 -0.79899 D70 1.12430 -0.00045 -0.06175 0.25294 0.19105 1.31535 D71 -0.98375 0.00036 -0.04352 0.26857 0.22529 -0.75846 D72 1.07990 0.00099 -0.03738 0.26089 0.22359 1.30349 D73 -3.07994 0.00020 -0.04501 0.25938 0.21459 -2.86535 D74 2.63396 0.00016 -0.00747 -0.00388 -0.01109 2.62287 D75 0.51941 0.00179 0.00915 -0.01060 -0.00119 0.51822 D76 -1.50175 0.00227 0.00977 -0.00068 0.00919 -1.49255 D77 -1.52950 -0.00119 -0.01581 -0.01985 -0.03545 -1.56495 D78 2.63914 0.00044 0.00081 -0.02657 -0.02556 2.61358 D79 0.61798 0.00092 0.00142 -0.01665 -0.01517 0.60281 D80 0.59544 -0.00279 -0.03649 -0.01509 -0.05197 0.54347 D81 -1.51911 -0.00116 -0.01988 -0.02181 -0.04207 -1.56119 D82 2.74292 -0.00068 -0.01926 -0.01189 -0.03169 2.71122 D83 -2.40498 0.00079 0.02023 -0.00293 0.01738 -2.38760 D84 -0.30106 -0.00111 -0.00693 0.00589 -0.00102 -0.30209 D85 1.74473 -0.00210 -0.00480 -0.00906 -0.01377 1.73096 D86 1.77480 0.00319 0.02322 0.01312 0.03631 1.81111 D87 -2.40447 0.00128 -0.00394 0.02194 0.01791 -2.38656 D88 -0.35868 0.00030 -0.00181 0.00699 0.00517 -0.35351 D89 -0.35468 0.00202 0.02428 0.00363 0.02795 -0.32673 D90 1.74923 0.00012 -0.00288 0.01246 0.00955 1.75878 D91 -2.48817 -0.00086 -0.00075 -0.00250 -0.00319 -2.49136 D92 -0.14724 0.00086 0.00006 0.00348 0.00360 -0.14364 D93 -2.26109 -0.00031 0.00929 -0.00673 0.00231 -2.25878 D94 1.95988 0.00114 0.01495 0.00021 0.01513 1.97501 D95 1.98364 0.00099 -0.00980 0.01344 0.00375 1.98739 D96 -0.13020 -0.00017 -0.00057 0.00323 0.00246 -0.12774 D97 -2.19242 0.00127 0.00509 0.01017 0.01528 -2.17714 D98 -2.24515 -0.00060 -0.02267 0.00449 -0.01806 -2.26321 D99 1.92419 -0.00177 -0.01343 -0.00571 -0.01935 1.90484 D100 -0.13803 -0.00032 -0.00777 0.00122 -0.00653 -0.14456 D101 -3.12160 0.00028 -0.00057 0.01039 0.00999 -3.11161 D102 0.04434 -0.00020 0.00727 -0.01280 -0.00537 0.03897 D103 0.02606 0.00067 -0.00462 0.02687 0.02215 0.04821 D104 -3.09119 0.00020 0.00323 0.00368 0.00680 -3.08439 D105 0.02447 -0.00077 -0.00039 -0.01787 -0.01848 0.00599 D106 -3.14111 -0.00028 -0.00810 0.00489 -0.00337 3.13871 D107 -3.08927 -0.00082 0.00939 -0.03797 -0.02843 -3.11770 D108 0.02834 -0.00033 0.00167 -0.01520 -0.01332 0.01502 Item Value Threshold Converged? Maximum Force 0.051176 0.002500 NO RMS Force 0.011001 0.001667 NO Maximum Displacement 1.263048 0.010000 NO RMS Displacement 0.372037 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.966045 0.000000 3 P 2.962676 4.773082 0.000000 4 O 1.592124 1.602223 3.341930 0.000000 5 O 1.601507 4.068926 1.602771 2.484515 0.000000 6 O 3.302864 1.570527 5.072098 2.466950 4.499746 7 O 1.571334 3.341615 3.378140 2.460588 2.528730 8 O 3.419147 1.585051 5.858062 2.528820 4.798135 9 O 4.057122 6.070797 1.579528 4.559225 2.463626 10 O 3.364371 4.114350 1.583760 2.952445 2.450127 11 O 8.167492 7.414241 9.750277 8.131636 9.332526 12 O 7.364618 5.944165 8.621334 6.884119 8.424233 13 O 4.740865 4.293563 6.828676 4.808711 6.086325 14 O 1.468075 3.696573 4.109656 2.588915 2.528081 15 O 4.106098 1.469074 5.235288 2.531615 4.853457 16 O 3.639370 5.387119 1.467484 4.144077 2.614865 17 O 6.548516 7.428351 8.045063 7.328351 7.460337 18 N 8.608858 9.531969 10.927232 9.523182 9.795249 19 N 6.314068 6.479846 8.441877 6.786345 7.602395 20 N 7.316388 8.251265 9.332348 8.201156 8.416733 21 C 4.565950 2.665036 6.450981 3.830584 5.862571 22 C 5.941461 5.698061 7.841282 6.154924 7.188883 23 C 5.042069 3.898310 6.777153 4.699684 6.275396 24 C 7.065693 6.215097 8.917191 6.988706 8.347348 25 C 6.590698 5.219096 8.279670 6.192769 7.830216 26 C 6.563413 7.292223 8.456090 7.312542 7.666522 27 C 7.665072 8.405284 9.969818 8.477019 8.902379 28 C 6.696081 6.668439 9.134877 7.104171 8.119732 29 C 7.379217 7.662415 9.897097 7.964252 8.773287 30 H 2.181706 4.301349 3.572497 3.354923 2.793362 31 H 3.588833 2.170161 5.993145 2.750240 4.845168 32 H 4.145963 6.055130 2.165743 4.541666 2.619291 33 H 4.254579 4.724960 2.148113 3.756838 3.331857 34 H 8.571199 8.052803 10.236542 8.683410 9.749090 35 H 7.323854 5.610797 8.443676 6.650415 8.328681 36 H 8.968886 10.126937 11.116948 9.994435 10.038984 37 H 9.096083 9.892800 11.555156 9.955303 10.344487 38 H 5.357496 3.032164 6.950063 4.381587 6.531918 39 H 4.777117 2.878387 7.030829 4.111577 6.224914 40 H 6.039503 6.067518 7.577998 6.348217 7.102416 41 H 4.954701 4.082742 6.235234 4.655890 5.967521 42 H 7.509258 6.539848 9.608809 7.413213 8.899203 43 H 6.987784 5.250547 8.848736 6.432782 8.312817 44 H 6.683966 6.207456 9.209892 6.862084 8.186911 45 H 7.903236 8.046180 10.565670 8.425346 9.352407 6 7 8 9 10 6 O 0.000000 7 O 2.892802 0.000000 8 O 2.450952 3.938923 0.000000 9 O 6.555649 4.721629 7.022226 0.000000 10 O 4.681692 3.958302 5.392795 2.535346 0.000000 11 O 5.903451 6.851571 7.552895 11.267656 9.884080 12 O 4.486626 6.221960 6.441153 10.199071 8.391761 13 O 2.934993 3.630899 4.298376 8.289740 6.996774 14 O 4.192361 2.616818 3.509202 4.851830 4.581356 15 O 2.614546 4.586912 2.597271 6.435372 4.157646 16 O 5.259219 3.391284 6.550735 2.536409 2.603626 17 O 6.130508 5.129716 7.517341 9.277081 8.822235 18 N 8.653400 7.780740 8.837831 11.925151 11.722152 19 N 5.227666 5.130406 6.216098 9.780498 8.912984 20 N 7.158206 6.197036 7.898552 10.449438 10.133379 21 C 1.421909 3.969748 2.994037 7.954166 6.069649 22 C 4.275046 4.664744 5.707598 9.290701 8.139750 23 C 2.380346 3.998061 4.250942 8.320844 6.670574 24 C 4.768939 5.874032 6.215888 10.429028 9.001799 25 C 3.781786 5.527954 5.433144 9.836753 8.118472 26 C 6.070579 5.294607 7.127812 9.688137 9.161809 27 C 7.429424 6.728733 7.810933 11.075466 10.682014 28 C 5.603401 5.757915 6.084345 10.433089 9.527344 29 C 6.732607 6.548933 6.927042 11.084718 10.412435 30 H 3.767143 0.963112 4.805709 4.775732 4.472412 31 H 3.327664 4.433336 0.962479 6.987059 5.498647 32 H 6.754743 5.090967 6.896615 0.962658 2.710405 33 H 5.181585 4.657039 6.116029 2.914884 0.962673 34 H 6.561996 7.231869 8.084012 11.714370 10.488195 35 H 4.265523 6.307757 6.233699 10.020739 8.044671 36 H 9.229291 8.097690 9.519946 12.048756 12.022242 37 H 9.100316 8.385025 9.057688 12.537438 12.293143 38 H 2.061827 4.843301 3.536486 8.458862 6.354459 39 H 2.070960 4.368755 2.589573 8.463759 6.683353 40 H 4.583290 4.601420 6.312106 9.020773 7.979642 41 H 2.520168 3.755439 4.779633 7.802691 6.170757 42 H 5.228529 6.453682 6.283667 11.095729 9.662573 43 H 4.007407 6.115578 5.267944 10.391387 8.553366 44 H 5.197765 5.864927 5.532095 10.553399 9.426431 45 H 7.254059 7.237089 7.126378 11.719408 11.018803 11 12 13 14 15 11 O 0.000000 12 O 2.571242 0.000000 13 O 3.574674 3.526049 0.000000 14 O 8.742079 8.217117 5.200149 0.000000 15 O 8.278847 6.450055 5.492210 4.898915 0.000000 16 O 9.136968 8.126702 6.583696 4.884685 5.938693 17 O 4.168517 5.618053 3.640542 6.873032 8.711428 18 N 6.862012 8.743966 6.106571 8.115905 10.950715 19 N 3.307738 4.750412 2.332992 6.448986 7.762565 20 N 5.200742 6.992158 4.493520 7.183503 9.643692 21 C 4.883454 3.451997 2.385617 5.255649 3.466283 22 C 2.474454 3.378674 1.427014 6.373099 6.849859 23 C 3.525364 2.478288 1.423516 5.772839 4.809872 24 C 1.408152 2.441569 2.356131 7.549797 7.155205 25 C 2.449258 1.412630 2.384618 7.253586 5.943582 26 C 4.131501 5.732751 3.358111 6.673778 8.630775 27 C 5.613793 7.409476 4.791361 7.334279 9.802315 28 C 4.019189 5.415286 2.906941 6.582141 7.955668 29 C 5.152032 6.748294 4.154525 7.036790 9.003570 30 H 6.962244 6.620681 3.936764 2.960412 5.545519 31 H 8.483117 7.400778 5.178301 3.419741 2.904322 32 H 11.772088 10.657038 8.645718 4.750856 6.343574 33 H 10.178151 8.551843 7.518700 5.522474 4.567598 34 H 0.970730 3.538683 3.968377 9.038657 9.012542 35 H 3.534669 0.970112 3.977610 8.251891 5.912136 36 H 7.363292 9.302847 6.694285 8.497952 11.563774 37 H 7.410875 9.266636 6.626931 8.489988 11.294762 38 H 5.171150 3.274559 3.327244 6.135571 3.361057 39 H 5.141454 4.077682 2.516485 5.167509 3.773075 40 H 2.555204 3.445060 2.089934 6.629357 7.183570 41 H 3.762823 2.485113 2.079131 5.907237 4.899780 42 H 2.066462 3.216451 2.823298 7.816179 7.491434 43 H 3.126125 2.069910 2.974553 7.542607 5.859458 44 H 3.975368 5.029109 2.751971 6.592783 7.405417 45 H 5.897781 7.414331 4.872927 7.414812 9.354990 16 17 18 19 20 16 O 0.000000 17 O 7.315657 0.000000 18 N 10.647001 4.554380 0.000000 19 N 8.038335 2.297159 4.055439 0.000000 20 N 8.855261 2.275372 2.279157 2.391457 0.000000 21 C 6.508333 5.933106 8.286392 4.654621 6.849862 22 C 7.386930 2.736351 5.500520 1.445837 3.706830 23 C 6.520309 4.653135 7.471687 3.550061 5.802636 24 C 8.480805 4.000783 6.379090 2.550107 4.817989 25 C 7.939666 5.037348 7.671107 3.722862 6.083889 26 C 7.912100 1.221718 3.547836 1.436387 1.365790 27 C 9.655218 3.460761 1.350810 2.705056 1.317721 28 C 8.915875 3.528905 3.604865 1.364766 2.757715 29 C 9.714100 4.024497 2.406093 2.372966 2.421642 30 H 3.341889 4.668235 7.401438 5.037085 5.765247 31 H 6.864624 8.257928 9.302457 6.981491 8.513162 32 H 3.384024 9.853468 12.237007 10.189003 10.886026 33 H 2.782836 9.290156 12.434443 9.471079 10.748112 34 H 9.596166 3.843769 6.211425 3.071820 4.633688 35 H 8.027672 6.401770 9.533102 5.516907 7.799873 36 H 10.758746 4.624645 1.003994 4.611917 2.448769 37 H 11.369439 5.464313 1.001585 4.671195 3.204467 38 H 7.012413 6.794486 9.253253 5.528425 7.803304 39 H 7.220590 6.147132 7.865460 4.539507 6.695436 40 H 6.934533 2.201457 5.884417 2.047783 3.818490 41 H 5.801837 4.587395 7.987237 4.033850 6.110464 42 H 9.287916 4.560302 6.069332 2.676651 4.867267 43 H 8.657682 5.918228 8.024258 4.296435 6.680971 44 H 9.094685 4.370788 4.521389 2.081008 3.831589 45 H 10.496667 5.099196 2.690677 3.352300 3.392777 21 22 23 24 25 21 C 0.000000 22 C 3.596574 0.000000 23 C 1.516140 2.273654 0.000000 24 C 3.699742 1.548408 2.441406 0.000000 25 C 2.580116 2.431781 1.557204 1.556339 0.000000 26 C 5.742926 2.477518 4.580732 3.721564 4.898360 27 C 7.015498 4.150133 6.140783 5.069183 6.341160 28 C 4.917771 2.441519 4.124429 3.086099 4.194956 29 C 6.153894 3.693922 5.440072 4.374460 5.544560 30 H 4.717399 4.738726 4.496381 6.089584 5.954395 31 H 3.952590 6.578133 5.205789 7.132096 6.386472 32 H 8.171779 9.732836 8.685814 10.850859 10.219568 33 H 6.507234 8.602348 7.058358 9.386324 8.433194 34 H 5.589084 2.666426 4.216524 1.933714 3.281668 35 H 3.281100 4.118335 2.697762 3.278304 1.941541 36 H 8.947860 6.029219 8.062450 6.993608 8.308536 37 H 8.679882 6.104921 7.977231 6.862041 8.126269 38 H 1.097136 4.360261 2.159862 4.135179 2.734082 39 H 1.095853 3.741820 2.150909 3.817962 2.947019 40 H 4.109053 1.093631 2.662500 2.165898 2.902985 41 H 2.157396 2.684483 1.100370 3.006742 2.161719 42 H 4.050589 2.183911 3.086040 1.099783 2.168248 43 H 2.619645 3.207261 2.198201 2.180362 1.100935 44 H 4.339588 2.595969 3.753921 2.839933 3.705949 45 H 6.629187 4.563259 6.096929 5.063709 6.147886 26 27 28 29 30 26 C 0.000000 27 C 2.334025 0.000000 28 C 2.430586 2.368699 0.000000 29 C 2.803874 1.434468 1.354699 0.000000 30 H 4.937869 6.413890 5.765231 6.439758 0.000000 31 H 7.836025 8.363272 6.769179 7.493738 5.267805 32 H 10.168258 11.417521 10.735691 11.356274 5.241360 33 H 9.715072 11.358226 10.158867 11.100805 5.135263 34 H 3.723274 5.036352 3.749996 4.706766 7.239524 35 H 6.527034 8.192225 6.120179 7.470283 6.813657 36 H 3.812809 2.029740 4.395936 3.311144 7.610531 37 H 4.388574 2.066154 3.955525 2.621207 8.073172 38 H 6.658556 7.968546 5.786682 7.058003 5.626949 39 H 5.739007 6.656705 4.493991 5.643971 5.099892 40 H 2.463577 4.567614 3.310573 4.420705 4.538432 41 H 4.800499 6.652639 4.862774 6.147267 4.189663 42 H 4.001629 4.831153 2.697789 3.907151 6.701321 43 H 5.609772 6.739529 4.442705 5.749123 6.638675 44 H 3.382019 3.373654 1.075819 2.129709 6.045389 45 H 3.878306 2.207409 2.122698 1.075769 7.195843 31 32 33 34 35 31 H 0.000000 32 H 6.732796 0.000000 33 H 6.272194 3.192564 0.000000 34 H 8.985879 12.228614 10.823918 0.000000 35 H 7.175288 10.443621 8.146364 4.502508 0.000000 36 H 9.978506 12.402193 12.718929 6.672516 10.113797 37 H 9.467146 12.789055 13.037851 6.769186 10.032703 38 H 4.439742 8.663837 6.670287 5.983936 2.819064 39 H 3.510071 8.593916 7.219263 5.744419 4.005821 40 H 7.185534 9.557309 8.367286 2.735976 4.207288 41 H 5.711526 8.261359 6.455411 4.486023 2.634818 42 H 7.152104 11.450352 10.107966 2.296450 3.956313 43 H 6.187415 10.690880 8.895005 3.894836 2.285130 44 H 6.235854 10.800172 10.050550 3.896239 5.642267 45 H 7.611116 11.918543 11.744386 5.471901 8.089124 36 37 38 39 40 36 H 0.000000 37 H 1.732367 0.000000 38 H 9.931819 9.628282 0.000000 39 H 8.607033 8.146940 1.787233 0.000000 40 H 6.254207 6.611807 4.814054 4.484961 0.000000 41 H 8.472225 8.590485 2.602553 3.051713 2.615201 42 H 6.794143 6.408345 4.482811 3.872610 3.045171 43 H 8.753509 8.357982 2.565141 2.689588 3.877154 44 H 5.377284 4.719016 5.123920 3.772865 3.641678 45 H 3.688993 2.485213 7.496722 5.968448 5.385738 41 42 43 44 45 41 H 0.000000 42 H 3.874570 0.000000 43 H 3.009749 2.264711 0.000000 44 H 4.663648 2.213896 3.715587 0.000000 45 H 6.906843 4.413760 6.177603 2.482829 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.517105 -1.114607 0.758854 2 15 0 2.145966 1.744777 1.454270 3 15 0 4.644735 -1.248680 -1.298489 4 8 0 2.913705 0.402364 1.035196 5 8 0 3.817199 -1.671331 0.007430 6 8 0 0.958793 1.778523 0.426634 7 8 0 1.414158 -0.970335 -0.351004 8 8 0 1.399172 1.385800 2.805499 9 8 0 5.883149 -2.225542 -1.214927 10 8 0 5.167196 0.180490 -0.859397 11 8 0 -4.447950 2.219240 -1.902236 12 8 0 -2.369499 3.732399 -1.861304 13 8 0 -1.757072 0.771595 -0.047028 14 8 0 2.219925 -1.917458 1.951480 15 8 0 3.069912 2.886001 1.500187 16 8 0 3.940816 -1.337341 -2.583070 17 8 0 -3.343272 -1.796187 -2.082711 18 7 0 -5.672014 -3.707099 1.333098 19 7 0 -3.694273 -0.518678 -0.206090 20 7 0 -4.520021 -2.755664 -0.388019 21 6 0 -0.249721 2.512896 0.575012 22 6 0 -2.962227 0.584097 -0.787848 23 6 0 -1.231695 2.024552 -0.471854 24 6 0 -3.654671 1.968876 -0.766050 25 6 0 -2.458305 2.960711 -0.681416 26 6 0 -3.789382 -1.745870 -0.946468 27 6 0 -4.992163 -2.650190 0.837683 28 6 0 -4.138464 -0.454314 1.082761 29 6 0 -4.797646 -1.489057 1.657214 30 1 0 1.146327 -1.777059 -0.803827 31 1 0 1.978705 1.110285 3.522854 32 1 0 6.352232 -2.208407 -0.374464 33 1 0 5.603725 0.653455 -1.575278 34 1 0 -5.176002 1.577225 -1.893618 35 1 0 -1.645027 4.366960 -1.744725 36 1 0 -5.780745 -4.518511 0.751899 37 1 0 -6.075545 -3.699618 2.249765 38 1 0 -0.041794 3.581257 0.436888 39 1 0 -0.664629 2.353612 1.576698 40 1 0 -2.752723 0.308909 -1.825349 41 1 0 -0.725575 1.916292 -1.442903 42 1 0 -4.254020 2.074456 0.150005 43 1 0 -2.595080 3.615556 0.192957 44 1 0 -3.923222 0.452506 1.620102 45 1 0 -5.143789 -1.435144 2.674346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1871326 0.0731561 0.0642476 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3769.2570194328 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.23742158 A.U. after 15 cycles Convg = 0.3203D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020114177 RMS 0.004076146 Step number 5 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.96D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00247 0.00291 0.00992 0.01257 0.01350 Eigenvalues --- 0.01353 0.02025 0.02463 0.02528 0.02582 Eigenvalues --- 0.02623 0.02646 0.02859 0.02912 0.03034 Eigenvalues --- 0.03115 0.03249 0.03273 0.03714 0.04221 Eigenvalues --- 0.04868 0.05157 0.05174 0.05276 0.05310 Eigenvalues --- 0.05315 0.05356 0.05384 0.05406 0.05434 Eigenvalues --- 0.05445 0.05460 0.05469 0.05530 0.05784 Eigenvalues --- 0.05849 0.05953 0.06155 0.07827 0.08619 Eigenvalues --- 0.10258 0.11558 0.13392 0.13661 0.13786 Eigenvalues --- 0.13813 0.13968 0.14692 0.14757 0.14928 Eigenvalues --- 0.15136 0.15563 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16029 0.16131 0.16940 0.17169 Eigenvalues --- 0.19113 0.19981 0.21411 0.21547 0.21614 Eigenvalues --- 0.21959 0.21993 0.22046 0.22186 0.22438 Eigenvalues --- 0.24233 0.24715 0.24758 0.24939 0.24998 Eigenvalues --- 0.25001 0.25116 0.25527 0.25567 0.27038 Eigenvalues --- 0.27636 0.28051 0.33700 0.33967 0.34216 Eigenvalues --- 0.34244 0.34310 0.34668 0.37847 0.38124 Eigenvalues --- 0.41018 0.41467 0.41618 0.46580 0.48703 Eigenvalues --- 0.49076 0.50234 0.51139 0.51398 0.52173 Eigenvalues --- 0.55192 0.56516 0.61052 0.61085 0.62511 Eigenvalues --- 0.63364 0.67640 0.72732 0.76987 0.77127 Eigenvalues --- 0.77195 0.80487 0.92072 0.93046 0.93559 Eigenvalues --- 0.94212 0.95063 0.96877 0.97697 0.98392 Eigenvalues --- 1.00083 1.00212 1.00408 1.026081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.804 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.37136 -0.37136 Cosine: 0.804 > 0.500 Length: 1.243 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.26104716 RMS(Int)= 0.00933014 Iteration 2 RMS(Cart)= 0.02437090 RMS(Int)= 0.00202222 Iteration 3 RMS(Cart)= 0.00036695 RMS(Int)= 0.00201864 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00201864 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201864 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00868 0.01516 0.02279 0.02412 0.04691 3.05559 R2 3.02641 0.01748 0.02438 0.02683 0.05121 3.07762 R3 2.96939 0.01726 0.02188 0.02694 0.04882 3.01821 R4 2.77426 0.00295 0.00159 0.00199 0.00358 2.77784 R5 3.02776 0.01927 0.02568 0.02934 0.05502 3.08279 R6 2.96787 0.01352 0.01938 0.02211 0.04149 3.00936 R7 2.99531 0.02011 0.02577 0.03157 0.05734 3.05265 R8 2.77615 0.00408 0.00164 0.00336 0.00500 2.78115 R9 3.02880 0.01835 0.02514 0.02909 0.05423 3.08303 R10 2.98488 0.01943 0.02389 0.02862 0.05251 3.03738 R11 2.99287 0.01991 0.02515 0.03078 0.05593 3.04880 R12 2.77314 0.00335 0.00165 0.00284 0.00449 2.77763 R13 2.68702 0.00937 0.01582 0.02185 0.03767 2.72469 R14 1.82002 0.00820 0.01253 0.01156 0.02409 1.84411 R15 1.81882 0.00828 0.01267 0.01176 0.02443 1.84325 R16 1.81916 0.00887 0.01228 0.01244 0.02473 1.84389 R17 1.81919 0.00863 0.01284 0.01256 0.02540 1.84459 R18 2.66102 -0.00067 -0.00427 -0.00344 -0.00771 2.65331 R19 1.83441 -0.00015 -0.00117 -0.00000 -0.00117 1.83324 R20 2.66948 -0.00074 -0.00313 -0.00386 -0.00700 2.66249 R21 1.83325 -0.00015 -0.00163 -0.00000 -0.00164 1.83161 R22 2.69666 0.00020 -0.00248 0.00095 -0.00152 2.69515 R23 2.69006 0.00133 -0.00182 0.00449 0.00267 2.69273 R24 2.30871 0.00131 -0.00174 -0.00072 -0.00246 2.30625 R25 2.55266 0.00559 0.00974 0.00773 0.01747 2.57013 R26 1.89727 0.00508 0.00984 0.00738 0.01721 1.91449 R27 1.89272 0.00488 0.00922 0.00688 0.01611 1.90883 R28 2.73224 0.00081 0.00406 0.00393 0.00799 2.74023 R29 2.71438 0.00762 0.01767 0.01905 0.03843 2.75281 R30 2.57903 0.00094 0.00227 0.00057 0.00297 2.58201 R31 2.58097 0.00426 0.00705 0.00535 0.01393 2.59490 R32 2.49013 0.00217 0.00260 0.00138 0.00377 2.49390 R33 2.86509 0.00005 -0.00376 0.00123 -0.00253 2.86256 R34 2.07329 0.00038 -0.00045 0.00067 0.00022 2.07350 R35 2.07086 -0.00064 0.00015 -0.00324 -0.00309 2.06777 R36 2.92607 -0.00011 -0.00078 0.00046 -0.00031 2.92576 R37 2.06666 0.00010 -0.00103 0.00032 -0.00070 2.06596 R38 2.94269 0.00037 0.00271 0.00158 0.00426 2.94695 R39 2.07940 -0.00030 0.00071 -0.00125 -0.00054 2.07886 R40 2.94105 0.00061 0.00309 0.00477 0.00784 2.94890 R41 2.07829 0.00060 0.00174 0.00196 0.00370 2.08198 R42 2.08047 0.00008 0.00083 0.00012 0.00095 2.08142 R43 2.71075 0.00484 0.00936 0.00774 0.01541 2.72616 R44 2.56001 0.00094 0.00005 0.00125 -0.00022 2.55979 R45 2.03300 0.00594 0.01296 0.01132 0.02428 2.05729 R46 2.03291 0.00550 0.01220 0.01021 0.02241 2.05532 A1 1.78282 -0.00114 -0.01108 -0.00671 -0.01829 1.76452 A2 1.78233 -0.00139 -0.01645 -0.00391 -0.02079 1.76154 A3 2.01582 0.00019 0.00691 0.00251 0.00956 2.02538 A4 1.84453 -0.00060 -0.00646 -0.00692 -0.01402 1.83051 A5 1.93413 0.00060 0.00380 0.00205 0.00585 1.93998 A6 2.07364 0.00180 0.01821 0.00977 0.02801 2.10165 A7 1.78142 -0.00094 -0.01186 -0.00324 -0.01554 1.76588 A8 1.83276 -0.00052 -0.00766 -0.00457 -0.01274 1.82002 A9 1.93657 0.00021 0.00343 -0.00062 0.00295 1.93952 A10 1.77882 -0.00120 -0.01505 -0.00328 -0.01876 1.76005 A11 2.07051 0.00047 0.01495 0.00248 0.01750 2.08801 A12 2.03265 0.00155 0.01125 0.00720 0.01851 2.05116 A13 1.77075 -0.00145 -0.01218 -0.01042 -0.02287 1.74787 A14 1.75421 -0.00202 -0.01838 -0.00755 -0.02616 1.72806 A15 2.03716 -0.00011 0.00776 0.00070 0.00869 2.04584 A16 1.85957 0.00080 -0.00145 0.00163 -0.00062 1.85895 A17 1.96604 0.00141 0.00802 0.00802 0.01585 1.98189 A18 2.04367 0.00086 0.01142 0.00452 0.01579 2.05946 A19 2.38086 0.00254 0.01128 0.00298 0.01426 2.39512 A20 2.35997 0.00162 0.01089 -0.00301 0.00788 2.36785 A21 2.19602 -0.00368 -0.00968 -0.02696 -0.03663 2.15939 A22 2.03798 -0.00255 -0.01008 -0.03198 -0.04206 1.99592 A23 2.00040 -0.00071 -0.01462 -0.01705 -0.03167 1.96873 A24 2.00119 -0.00024 -0.01780 -0.01829 -0.03609 1.96510 A25 1.96792 -0.00021 -0.01855 -0.01157 -0.03013 1.93779 A26 1.87314 0.00041 0.00370 0.00234 0.00604 1.87918 A27 1.87958 0.00044 0.00610 0.00300 0.00910 1.88869 A28 1.84669 0.00020 -0.00181 0.00049 -0.00123 1.84546 A29 2.06524 -0.00022 -0.00327 -0.00142 -0.00469 2.06055 A30 2.13245 0.00033 0.00298 0.00104 0.00402 2.13647 A31 2.08542 -0.00011 0.00030 0.00036 0.00065 2.08608 A32 2.06891 0.00026 -0.00211 0.00326 -0.00068 2.06823 A33 2.10459 -0.00186 -0.00472 -0.01042 -0.01657 2.08802 A34 2.10077 0.00158 0.00491 0.00608 0.01353 2.11431 A35 2.10927 -0.00011 -0.00226 -0.00105 0.00041 2.10968 A36 1.88817 0.00107 -0.00784 0.00491 -0.00293 1.88524 A37 1.90573 -0.00033 -0.00547 0.00097 -0.00452 1.90122 A38 1.91996 -0.00035 0.00068 -0.00858 -0.00785 1.91211 A39 1.92780 0.00021 0.00306 0.00803 0.01096 1.93876 A40 1.91676 -0.00078 0.00822 -0.00728 0.00088 1.91764 A41 1.90537 0.00019 0.00142 0.00192 0.00319 1.90857 A42 1.89539 0.00092 -0.00386 0.00870 0.00478 1.90017 A43 1.82643 -0.00021 0.00338 -0.00200 0.00122 1.82764 A44 1.94311 0.00040 0.00777 0.01187 0.01938 1.96250 A45 2.03760 -0.00115 -0.01094 -0.01032 -0.02134 2.01626 A46 1.86167 -0.00055 -0.00479 -0.00990 -0.01457 1.84710 A47 1.90081 0.00066 0.00974 0.00320 0.01251 1.91333 A48 1.89281 0.00106 -0.00851 0.01890 0.01032 1.90314 A49 1.85313 -0.00048 0.00269 0.00012 0.00272 1.85584 A50 1.92465 -0.00024 0.00511 -0.01064 -0.00547 1.91919 A51 1.99266 0.00000 0.00291 0.00632 0.00911 2.00177 A52 1.92103 -0.00092 0.00485 -0.01622 -0.01130 1.90973 A53 1.87831 0.00057 -0.00691 0.00131 -0.00555 1.87276 A54 1.98185 -0.00023 0.00200 -0.00024 0.00171 1.98356 A55 1.94295 -0.00031 -0.00345 0.00090 -0.00256 1.94039 A56 1.92623 0.00048 0.00845 0.00574 0.01422 1.94044 A57 1.79974 0.00024 -0.00086 0.00194 0.00113 1.80087 A58 1.91909 -0.00041 -0.00657 -0.01164 -0.01822 1.90087 A59 1.88856 0.00021 -0.00046 0.00298 0.00242 1.89098 A60 1.97283 -0.00006 0.00438 -0.00489 -0.00056 1.97228 A61 1.92948 -0.00017 -0.00625 0.00429 -0.00195 1.92753 A62 1.92435 0.00034 0.00770 0.00436 0.01205 1.93641 A63 1.80257 0.00006 -0.00256 -0.00218 -0.00472 1.79785 A64 1.92684 -0.00023 -0.00218 -0.00092 -0.00322 1.92362 A65 1.90366 0.00004 -0.00202 -0.00097 -0.00302 1.90064 A66 2.08334 -0.00255 -0.00856 0.00733 -0.01957 2.06376 A67 2.14738 0.00536 0.01387 0.02980 0.02429 2.17167 A68 2.04467 -0.00194 -0.00785 0.00796 -0.01183 2.03284 A69 2.04749 -0.00033 -0.00203 -0.00333 -0.00509 2.04240 A70 2.08524 -0.00048 -0.00419 -0.00292 -0.00684 2.07840 A71 2.15032 0.00082 0.00617 0.00669 0.01205 2.16237 A72 2.12094 -0.00015 -0.00169 0.00117 -0.00106 2.11987 A73 2.03345 -0.00069 -0.00962 -0.00567 -0.01514 2.01831 A74 2.12867 0.00083 0.01139 0.00414 0.01573 2.14440 A75 2.02862 0.00024 -0.00222 0.00193 -0.00284 2.02578 A76 2.13780 0.00004 0.00053 -0.00231 -0.00087 2.13693 A77 2.11673 -0.00029 0.00177 0.00001 0.00269 2.11942 D1 2.87691 0.00013 -0.00148 0.01093 0.00992 2.88683 D2 0.97082 0.00154 0.01479 0.02153 0.03589 1.00671 D3 -1.30561 0.00019 -0.00055 0.01023 0.00964 -1.29597 D4 -0.97262 -0.00069 -0.00873 -0.03557 -0.04457 -1.01720 D5 0.88563 -0.00279 -0.03319 -0.04433 -0.07724 0.80839 D6 -3.12931 -0.00053 -0.01230 -0.03558 -0.04789 3.10599 D7 2.93514 -0.00026 -0.00687 0.00782 0.00135 2.93649 D8 1.07653 0.00166 0.01381 0.01861 0.03215 1.10869 D9 -1.10773 0.00006 0.00128 0.01471 0.01586 -1.09187 D10 -0.87373 -0.00050 0.00332 -0.02746 -0.02439 -0.89811 D11 0.97667 -0.00227 -0.02000 -0.03346 -0.05320 0.92347 D12 -3.09630 -0.00058 -0.00911 -0.02802 -0.03714 -3.13344 D13 2.79185 -0.00005 -0.00200 0.00429 0.00274 2.79460 D14 0.89976 0.00114 0.01511 0.01107 0.02580 0.92555 D15 -1.35789 -0.00023 0.00231 0.00245 0.00471 -1.35318 D16 1.04427 0.00154 0.01534 0.02213 0.03715 1.08141 D17 2.89658 -0.00004 -0.00569 0.01617 0.01080 2.90738 D18 -1.10544 0.00067 0.00949 0.02179 0.03129 -1.07415 D19 3.02450 0.00014 -0.00458 0.00657 0.00254 3.02704 D20 1.11410 0.00025 0.00645 0.00977 0.01569 1.12980 D21 -1.11526 0.00079 0.00112 0.00942 0.01053 -1.10472 D22 -0.92233 0.00099 0.01362 0.01098 0.02442 -0.89791 D23 0.90563 -0.00149 -0.01152 -0.00048 -0.01197 0.89366 D24 -3.11388 0.00130 0.00768 0.01260 0.02044 -3.09345 D25 -3.01151 0.00109 0.00844 0.03236 0.04106 -2.97045 D26 1.43180 0.00316 0.02912 0.04587 0.07495 1.50675 D27 -0.78645 -0.00010 0.01140 0.03015 0.04132 -0.74512 D28 -2.92186 0.00072 0.01907 0.02823 0.04733 -2.87453 D29 1.26252 0.00003 0.02347 0.01505 0.03847 1.30099 D30 -0.82811 0.00022 0.02471 0.01732 0.04205 -0.78605 D31 1.12803 -0.00034 -0.00693 -0.03146 -0.03839 1.08964 D32 -3.13332 -0.00039 -0.00904 -0.02856 -0.03758 3.11229 D33 -1.03585 -0.00001 -0.00623 -0.02038 -0.02664 -1.06249 D34 -1.18478 -0.00030 -0.01993 -0.03423 -0.05420 -1.23898 D35 3.08757 -0.00023 -0.01542 -0.03127 -0.04672 3.04085 D36 0.98121 -0.00040 -0.01395 -0.03570 -0.04958 0.93163 D37 -2.92899 0.00069 0.01415 0.00671 0.02091 -2.90808 D38 -0.74103 -0.00029 0.00088 -0.00194 -0.00117 -0.74220 D39 1.30961 0.00057 0.01778 0.00660 0.02444 1.33405 D40 2.80514 0.00041 -0.00053 0.01939 0.01893 2.82407 D41 0.65650 0.00009 -0.00082 0.00111 0.00039 0.65689 D42 -1.37340 -0.00019 0.00326 0.00489 0.00819 -1.36521 D43 0.00581 0.00029 -0.01341 0.01258 -0.00105 0.00476 D44 -3.11862 -0.00039 -0.00918 -0.01543 -0.02439 3.14018 D45 -3.12282 0.00036 -0.01365 0.01475 0.00088 -3.12194 D46 0.03594 -0.00032 -0.00942 -0.01327 -0.02246 0.01348 D47 -1.91810 -0.00132 -0.03662 -0.10972 -0.14663 -2.06473 D48 2.30689 -0.00100 -0.03071 -0.10696 -0.13802 2.16887 D49 0.17789 -0.00066 -0.03221 -0.09650 -0.12932 0.04857 D50 1.08098 -0.00133 -0.05492 -0.11780 -0.17217 0.90881 D51 -0.97721 -0.00101 -0.04901 -0.11504 -0.16356 -1.14078 D52 -3.10621 -0.00067 -0.05051 -0.10458 -0.15486 3.02211 D53 -0.09735 0.00409 -0.05507 0.20159 0.14322 0.04587 D54 -3.10917 -0.00355 0.01026 -0.17387 -0.16293 3.01109 D55 -3.09675 0.00439 -0.03629 0.21105 0.17172 -2.92504 D56 0.17461 -0.00325 0.02904 -0.16442 -0.13443 0.04018 D57 -3.11316 0.00144 0.00732 0.07493 0.08108 -3.03208 D58 0.01145 0.00091 0.01114 0.05107 0.06177 0.07322 D59 -0.11669 0.00131 -0.01170 0.06644 0.05360 -0.06309 D60 3.00793 0.00078 -0.00788 0.04258 0.03429 3.04222 D61 -3.12955 -0.00414 0.03955 -0.23368 -0.19708 2.95656 D62 -0.12289 0.00314 -0.02774 0.15484 0.12637 0.00348 D63 -3.10885 -0.00153 0.01469 -0.07941 -0.06508 3.10926 D64 0.01488 -0.00084 0.01025 -0.05036 -0.04072 -0.02583 D65 1.33730 -0.00072 0.08468 -0.27023 -0.18561 1.15168 D66 -2.88393 -0.00060 0.08405 -0.25319 -0.16913 -3.05306 D67 -0.76959 -0.00054 0.08070 -0.25916 -0.17845 -0.94804 D68 -2.86095 -0.00035 0.07492 -0.26132 -0.18649 -3.04743 D69 -0.79899 -0.00022 0.07429 -0.24428 -0.17000 -0.96900 D70 1.31535 -0.00016 0.07095 -0.25025 -0.17932 1.13603 D71 -0.75846 -0.00049 0.08366 -0.25851 -0.17484 -0.93330 D72 1.30349 -0.00036 0.08303 -0.24147 -0.15836 1.14514 D73 -2.86535 -0.00030 0.07969 -0.24744 -0.16768 -3.03303 D74 2.62287 -0.00002 -0.00412 0.00522 0.00117 2.62405 D75 0.51822 0.00032 -0.00044 0.00301 0.00264 0.52086 D76 -1.49255 0.00013 0.00341 0.00359 0.00702 -1.48554 D77 -1.56495 0.00031 -0.01317 0.00866 -0.00441 -1.56936 D78 2.61358 0.00065 -0.00949 0.00644 -0.00295 2.61063 D79 0.60281 0.00047 -0.00564 0.00702 0.00143 0.60424 D80 0.54347 -0.00070 -0.01930 -0.00910 -0.02855 0.51491 D81 -1.56119 -0.00036 -0.01563 -0.01131 -0.02709 -1.58828 D82 2.71122 -0.00055 -0.01177 -0.01074 -0.02271 2.68851 D83 -2.38760 0.00037 0.00645 0.00021 0.00667 -2.38093 D84 -0.30209 0.00018 -0.00038 0.00150 0.00113 -0.30096 D85 1.73096 0.00015 -0.00511 -0.00120 -0.00629 1.72467 D86 1.81111 -0.00062 0.01349 -0.02706 -0.01359 1.79752 D87 -2.38656 -0.00082 0.00665 -0.02577 -0.01913 -2.40569 D88 -0.35351 -0.00084 0.00192 -0.02847 -0.02655 -0.38006 D89 -0.32673 0.00013 0.01038 -0.01144 -0.00104 -0.32777 D90 1.75878 -0.00006 0.00355 -0.01014 -0.00658 1.75220 D91 -2.49136 -0.00009 -0.00118 -0.01284 -0.01400 -2.50535 D92 -0.14364 -0.00004 0.00134 -0.00879 -0.00745 -0.15109 D93 -2.25878 0.00008 0.00086 -0.00391 -0.00310 -2.26187 D94 1.97501 0.00030 0.00562 -0.00130 0.00431 1.97932 D95 1.98739 -0.00033 0.00139 -0.00744 -0.00605 1.98134 D96 -0.12774 -0.00021 0.00091 -0.00255 -0.00170 -0.12944 D97 -2.17714 0.00001 0.00567 0.00006 0.00571 -2.17143 D98 -2.26321 -0.00059 -0.00671 -0.01845 -0.02514 -2.28835 D99 1.90484 -0.00047 -0.00719 -0.01356 -0.02079 1.88405 D100 -0.14456 -0.00025 -0.00242 -0.01095 -0.01338 -0.15794 D101 -3.11161 -0.00027 0.00371 -0.02258 -0.01867 -3.13029 D102 0.03897 0.00055 -0.00199 0.02323 0.02111 0.06008 D103 0.04821 -0.00097 0.00823 -0.05222 -0.04353 0.00468 D104 -3.08439 -0.00015 0.00252 -0.00641 -0.00375 -3.08813 D105 0.00599 0.00070 -0.00686 0.04078 0.03391 0.03990 D106 3.13871 -0.00010 -0.00125 -0.00445 -0.00546 3.13325 D107 -3.11770 0.00128 -0.01056 0.06604 0.05496 -3.06274 D108 0.01502 0.00047 -0.00495 0.02081 0.01559 0.03061 Item Value Threshold Converged? Maximum Force 0.020114 0.002500 NO RMS Force 0.004076 0.001667 NO Maximum Displacement 1.319900 0.010000 NO RMS Displacement 0.272237 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.024653 0.000000 3 P 3.019133 4.854883 0.000000 4 O 1.616947 1.631340 3.401177 0.000000 5 O 1.628604 4.122162 1.631469 2.506155 0.000000 6 O 3.359599 1.592483 5.134116 2.490874 4.553304 7 O 1.597169 3.398002 3.395355 2.478856 2.557201 8 O 3.454089 1.615392 5.949007 2.563348 4.852036 9 O 4.106079 6.136595 1.607314 4.602195 2.483745 10 O 3.403391 4.142506 1.613355 2.975966 2.467602 11 O 8.137868 7.404462 9.843339 8.118981 9.366865 12 O 7.519452 6.036897 8.921975 7.027716 8.652968 13 O 4.629805 4.207706 6.733183 4.687524 5.992360 14 O 1.469968 3.761446 4.167225 2.619661 2.557520 15 O 4.161610 1.471721 5.320240 2.560843 4.896890 16 O 3.701161 5.504310 1.469858 4.226405 2.648734 17 O 6.566908 7.467644 8.015939 7.337525 7.483845 18 N 7.886338 9.153274 10.180116 8.945070 9.025647 19 N 6.057033 6.352732 8.214919 6.577613 7.365054 20 N 6.962392 8.099232 8.942519 7.926487 8.043914 21 C 4.642223 2.676656 6.538919 3.866378 5.942543 22 C 5.820017 5.625215 7.758629 6.044058 7.096051 23 C 5.111843 3.913987 6.886953 4.736688 6.370560 24 C 6.984986 6.174647 8.938871 6.929013 8.318313 25 C 6.629895 5.240321 8.430330 6.230831 7.924178 26 C 6.486192 7.309968 8.346927 7.265211 7.589369 27 C 7.049025 8.082294 9.353779 7.983921 8.265915 28 C 6.141130 6.336334 8.652559 6.640452 7.589886 29 C 6.670705 7.255057 9.246877 7.382968 8.069244 30 H 2.188357 4.369288 3.569573 3.375361 2.804674 31 H 3.617592 2.186799 6.082982 2.776873 4.892008 32 H 4.143657 6.050176 2.177272 4.520294 2.595789 33 H 4.291060 4.748598 2.164682 3.783434 3.353253 34 H 8.466270 8.008199 10.235215 8.611237 9.698092 35 H 7.580658 5.778513 8.865577 6.891769 8.667005 36 H 8.338231 9.815150 10.423298 9.495080 9.348011 37 H 8.237756 9.423271 10.687546 9.260466 9.432301 38 H 5.427766 3.048227 7.017693 4.415653 6.595420 39 H 4.843133 2.852283 7.109653 4.123791 6.295050 40 H 6.021262 6.056935 7.578510 6.320468 7.110168 41 H 5.167993 4.176463 6.472935 4.808895 6.206127 42 H 7.318495 6.443170 9.538857 7.270322 8.761281 43 H 6.976199 5.248569 8.971690 6.436914 8.359855 44 H 6.045440 5.767181 8.676234 6.300993 7.586965 45 H 7.030528 7.523266 9.770586 7.699514 8.478299 6 7 8 9 10 6 O 0.000000 7 O 2.938228 0.000000 8 O 2.472531 3.976379 0.000000 9 O 6.623250 4.766498 7.098923 0.000000 10 O 4.680335 3.944364 5.455178 2.580742 0.000000 11 O 5.904344 6.840153 7.415927 11.386447 9.941732 12 O 4.577312 6.384885 6.398543 10.524975 8.636747 13 O 2.841636 3.518153 4.192206 8.219576 6.852707 14 O 4.262638 2.662512 3.551798 4.895882 4.634513 15 O 2.649469 4.644717 2.640580 6.490283 4.193495 16 O 5.358030 3.415413 6.657107 2.575291 2.643841 17 O 6.144706 5.122299 7.542983 9.304374 8.758764 18 N 8.371000 7.156583 8.434775 11.119858 11.043677 19 N 5.121553 4.882828 6.041606 9.570821 8.678023 20 N 7.036134 5.858474 7.732535 10.066003 9.770899 21 C 1.441844 4.051647 2.989984 8.048903 6.085823 22 C 4.204870 4.545454 5.579350 9.235471 8.020893 23 C 2.392608 4.077806 4.209520 8.450414 6.711707 24 C 4.747235 5.815331 6.061115 10.466389 8.991751 25 C 3.818572 5.586734 5.333346 10.001416 8.221648 26 C 6.082612 5.203461 7.125360 9.612948 9.044630 27 C 7.179406 6.176840 7.459238 10.431143 10.114128 28 C 5.339989 5.261546 5.683350 9.937144 9.059120 29 C 6.422190 5.932941 6.458028 10.396379 9.801717 30 H 3.835640 0.975862 4.846872 4.805632 4.456080 31 H 3.353872 4.474883 0.975407 7.053995 5.566190 32 H 6.758737 5.094847 6.910281 0.975742 2.723008 33 H 5.155180 4.618001 6.179475 2.980503 0.976116 34 H 6.530335 7.143323 7.923658 11.736728 10.464726 35 H 4.429883 6.567472 6.252998 10.465350 8.409443 36 H 8.996138 7.546563 9.199340 11.304363 11.398324 37 H 8.759466 7.667085 8.549927 11.582746 11.503172 38 H 2.075923 4.906979 3.567270 8.530851 6.350061 39 H 2.081444 4.461543 2.542334 8.543195 6.685414 40 H 4.559713 4.574698 6.254728 9.063388 7.931300 41 H 2.590289 3.972740 4.824919 8.070947 6.315610 42 H 5.172164 6.302158 6.052631 11.025623 9.580244 43 H 4.039583 6.134956 5.119308 10.515149 8.643186 44 H 4.843851 5.309319 4.993479 9.998379 8.895415 45 H 6.871113 6.510753 6.519238 10.855121 10.273063 11 12 13 14 15 11 O 0.000000 12 O 2.567412 0.000000 13 O 3.572143 3.524892 0.000000 14 O 8.656762 8.311686 5.119560 0.000000 15 O 8.339974 6.610314 5.436072 4.951521 0.000000 16 O 9.294994 8.507983 6.518357 4.934424 6.073640 17 O 4.067479 5.587199 3.701054 6.935996 8.756336 18 N 6.953055 8.772677 6.052224 7.335444 10.610349 19 N 3.293768 4.743122 2.339794 6.191383 7.678314 20 N 5.206599 7.003735 4.509542 6.839995 9.518605 21 C 4.887398 3.449903 2.394472 5.343489 3.485802 22 C 2.472354 3.375028 1.426212 6.253491 6.817941 23 C 3.522639 2.476734 1.424930 5.837987 4.850429 24 C 1.404070 2.440447 2.356484 7.424830 7.182419 25 C 2.447345 1.408927 2.389995 7.246357 6.028539 26 C 4.034349 5.714770 3.448488 6.626168 8.666558 27 C 5.676711 7.422534 4.739110 6.681973 9.522436 28 C 4.097740 5.423210 2.820262 5.986038 7.690299 29 C 5.246259 6.762080 4.065363 6.258875 8.658317 30 H 6.981729 6.823916 3.868521 2.981158 5.615408 31 H 8.348764 7.368399 5.087106 3.456106 2.922498 32 H 11.818673 10.901062 8.521413 4.752232 6.320428 33 H 10.226886 8.790570 7.343679 5.578153 4.613239 34 H 0.970109 3.532233 3.957103 8.882863 9.039617 35 H 3.525411 0.969247 4.003198 8.439659 6.148350 36 H 7.433371 9.332463 6.667087 7.835411 11.279484 37 H 7.540400 9.307907 6.552240 7.535683 10.869014 38 H 5.242266 3.315473 3.353512 6.222328 3.388721 39 H 5.108700 3.990221 2.598763 5.253104 3.737197 40 H 2.559893 3.466771 2.102329 6.619824 7.200648 41 H 3.752860 2.479074 2.076269 6.113723 4.993137 42 H 2.074367 3.226258 2.808284 7.561900 7.479441 43 H 3.124409 2.075542 2.974989 7.468448 5.941002 44 H 4.085732 5.024403 2.595196 5.900890 7.048824 45 H 6.040605 7.445992 4.762831 6.426208 8.901268 16 17 18 19 20 16 O 0.000000 17 O 7.262235 0.000000 18 N 9.920227 4.578151 0.000000 19 N 7.829709 2.300900 4.064934 0.000000 20 N 8.451389 2.295628 2.285231 2.406455 0.000000 21 C 6.639908 6.002949 8.224951 4.669785 6.875400 22 C 7.336392 2.734010 5.508864 1.450067 3.723286 23 C 6.679747 4.700188 7.432374 3.554099 5.821114 24 C 8.560102 3.946553 6.421443 2.536621 4.822411 25 C 8.157870 5.028894 7.684128 3.720901 6.098779 26 C 7.782301 1.220417 3.562725 1.456725 1.373163 27 C 9.055191 3.470962 1.360057 2.705217 1.319714 28 C 8.478509 3.534354 3.615258 1.366338 2.776506 29 C 9.110025 4.035703 2.416271 2.373532 2.438489 30 H 3.338817 4.682389 6.713119 4.792814 5.387248 31 H 6.967162 8.304495 8.851961 6.807475 8.339989 32 H 3.413849 9.861637 11.393175 9.933908 10.481019 33 H 2.796057 9.166838 11.754087 9.213556 10.356060 34 H 9.647557 3.683126 6.327820 3.046478 4.622215 35 H 8.534082 6.411159 9.558609 5.526564 7.829789 36 H 10.064728 4.652376 1.013104 4.626512 2.452420 37 H 10.545337 5.494458 1.010109 4.686289 3.220125 38 H 7.125870 6.843255 9.257616 5.586397 7.856817 39 H 7.343538 6.294761 7.894130 4.620536 6.811458 40 H 6.960858 2.173260 5.881053 2.040306 3.816919 41 H 6.090789 4.637519 7.947995 4.035931 6.129306 42 H 9.279004 4.486614 6.096733 2.637322 4.844968 43 H 8.852866 5.903920 8.023307 4.284730 6.684084 44 H 8.628815 4.370061 4.550226 2.083133 3.861092 45 H 9.772932 5.120362 2.701422 3.365311 3.417490 21 22 23 24 25 21 C 0.000000 22 C 3.603767 0.000000 23 C 1.514803 2.273083 0.000000 24 C 3.711833 1.548246 2.441852 0.000000 25 C 2.588487 2.436007 1.559461 1.560489 0.000000 26 C 5.842282 2.498131 4.649039 3.676138 4.904951 27 C 6.965181 4.148962 6.102524 5.094968 6.344350 28 C 4.841384 2.434944 4.060468 3.127084 4.192147 29 C 6.061572 3.688463 5.370673 4.418067 5.542818 30 H 4.831140 4.650412 4.618004 6.058682 6.048151 31 H 3.958024 6.459417 5.179416 6.979831 6.293698 32 H 8.198181 9.623773 8.748244 10.817570 10.306414 33 H 6.494043 8.455135 7.067777 9.366572 8.527168 34 H 5.592776 2.651950 4.207053 1.933745 3.283035 35 H 3.303620 4.133575 2.726811 3.279932 1.943755 36 H 8.918390 6.044321 8.046742 7.027991 8.327184 37 H 8.586664 6.117183 7.920404 6.925806 8.144503 38 H 1.097252 4.400908 2.166648 4.227511 2.823443 39 H 1.094216 3.792443 2.149145 3.803833 2.881840 40 H 4.132540 1.093258 2.687962 2.174695 2.929575 41 H 2.147774 2.675519 1.100086 2.999879 2.159283 42 H 4.061513 2.171777 3.079199 1.101739 2.175134 43 H 2.634418 3.207522 2.198212 2.182130 1.101438 44 H 4.181380 2.570927 3.625397 2.900317 3.683247 45 H 6.497020 4.566483 6.008124 5.138166 6.156170 26 27 28 29 30 26 C 0.000000 27 C 2.342468 0.000000 28 C 2.459178 2.373509 0.000000 29 C 2.829119 1.442623 1.354583 0.000000 30 H 4.840040 5.811769 5.263953 5.793543 0.000000 31 H 7.844799 7.980716 6.347742 6.983087 5.308828 32 H 10.070307 10.735107 10.179983 10.609353 5.239133 33 H 9.553273 10.783105 9.692589 10.498903 5.093267 34 H 3.568931 5.118258 3.861258 4.840673 7.170874 35 H 6.546010 8.206720 6.122044 7.474316 7.111541 36 H 3.824288 2.042659 4.413305 3.329212 6.991590 37 H 4.413554 2.083926 3.969654 2.634514 7.291246 38 H 6.761278 7.979731 5.801083 7.056940 5.721164 39 H 5.920607 6.694423 4.480252 5.623941 5.227663 40 H 2.454719 4.552931 3.297352 4.406575 4.550664 41 H 4.868196 6.613232 4.798639 6.077589 4.454892 42 H 3.927229 4.841428 2.738292 3.947990 6.565603 43 H 5.608375 6.731020 4.431309 5.736360 6.685314 44 H 3.415440 3.395720 1.088670 2.149562 5.506989 45 H 3.915890 2.224244 2.134128 1.087627 6.439703 31 32 33 34 35 31 H 0.000000 32 H 6.736722 0.000000 33 H 6.349352 3.248021 0.000000 34 H 8.825142 12.185925 10.789252 0.000000 35 H 7.205030 10.802259 8.510387 4.492516 0.000000 36 H 9.620774 11.633456 12.081436 6.753603 10.147471 37 H 8.889897 11.780889 12.259443 6.939475 10.061216 38 H 4.473324 8.668000 6.634185 6.058482 2.867880 39 H 3.475118 8.600940 7.196646 5.734599 3.913340 40 H 7.142275 9.552255 8.276993 2.704128 4.254801 41 H 5.777035 8.465100 6.549492 4.460994 2.672991 42 H 6.912643 11.305070 10.029627 2.319702 3.960322 43 H 6.037848 10.730362 8.990774 3.904375 2.282475 44 H 5.676647 10.170915 9.532353 4.057922 5.616498 45 H 6.933719 10.979590 11.023371 5.670479 8.098991 36 37 38 39 40 36 H 0.000000 37 H 1.747932 0.000000 38 H 9.951856 9.618596 0.000000 39 H 8.673715 8.137342 1.788019 0.000000 40 H 6.255609 6.614752 4.839435 4.550574 0.000000 41 H 8.457273 8.533667 2.531126 3.054824 2.635345 42 H 6.808291 6.464042 4.613637 3.847684 3.039910 43 H 8.757984 8.361615 2.725869 2.580903 3.898107 44 H 5.412210 4.752573 5.092070 3.651985 3.615082 45 H 3.709191 2.492440 7.477754 5.897932 5.381436 41 42 43 44 45 41 H 0.000000 42 H 3.864026 0.000000 43 H 3.009670 2.269989 0.000000 44 H 4.538946 2.316402 3.690521 0.000000 45 H 6.817629 4.499367 6.175186 2.512770 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.411271 -1.026460 0.781235 2 15 0 2.052005 1.920204 1.361432 3 15 0 4.557013 -1.249330 -1.330941 4 8 0 2.812369 0.526432 0.986577 5 8 0 3.743232 -1.598841 0.039203 6 8 0 0.860175 1.915383 0.305251 7 8 0 1.316892 -0.906092 -0.375828 8 8 0 1.252034 1.583706 2.723896 9 8 0 5.836921 -2.204918 -1.151649 10 8 0 5.044208 0.243697 -0.961582 11 8 0 -4.701562 2.075571 -1.670276 12 8 0 -2.793557 3.792901 -1.713897 13 8 0 -1.731570 0.831892 -0.123467 14 8 0 2.119039 -1.784999 2.005990 15 8 0 2.996078 3.048908 1.388174 16 8 0 3.848513 -1.449028 -2.603195 17 8 0 -3.396618 -1.740416 -2.199196 18 7 0 -4.802694 -4.145296 1.433843 19 7 0 -3.554702 -0.633239 -0.188398 20 7 0 -4.174054 -2.948192 -0.408447 21 6 0 -0.343225 2.695775 0.452671 22 6 0 -2.968516 0.555164 -0.777276 23 6 0 -1.374356 2.154309 -0.515942 24 6 0 -3.795487 1.854650 -0.620689 25 6 0 -2.703246 2.968230 -0.575109 26 6 0 -3.766719 -1.797650 -1.037659 27 6 0 -4.361871 -2.975762 0.897542 28 6 0 -3.709536 -0.709619 1.166989 29 6 0 -4.134961 -1.847137 1.766956 30 1 0 1.066446 -1.756844 -0.783017 31 1 0 1.844206 1.338661 3.459221 32 1 0 6.271149 -2.091256 -0.285277 33 1 0 5.430598 0.688595 -1.739767 34 1 0 -5.338501 1.343849 -1.668333 35 1 0 -2.165549 4.523722 -1.609280 36 1 0 -4.958091 -4.927462 0.808984 37 1 0 -4.989300 -4.251972 2.420817 38 1 0 -0.114165 3.747223 0.238315 39 1 0 -0.713830 2.607222 1.478400 40 1 0 -2.837972 0.328666 -1.838817 41 1 0 -0.951878 2.143417 -1.531611 42 1 0 -4.311141 1.834646 0.352723 43 1 0 -2.831102 3.555782 0.347714 44 1 0 -3.436064 0.185171 1.723558 45 1 0 -4.250731 -1.909858 2.846583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1772345 0.0781928 0.0664403 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3769.9966324795 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.24206451 A.U. after 14 cycles Convg = 0.7451D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009546894 RMS 0.001667089 Step number 6 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.95D-01 RLast= 8.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.00292 0.00993 0.01161 0.01349 Eigenvalues --- 0.01353 0.02055 0.02442 0.02530 0.02586 Eigenvalues --- 0.02621 0.02649 0.02880 0.02911 0.03006 Eigenvalues --- 0.03241 0.03249 0.03734 0.04224 0.04837 Eigenvalues --- 0.04908 0.05114 0.05260 0.05294 0.05315 Eigenvalues --- 0.05334 0.05385 0.05420 0.05430 0.05443 Eigenvalues --- 0.05453 0.05466 0.05530 0.05722 0.05838 Eigenvalues --- 0.05859 0.06038 0.06160 0.07868 0.08479 Eigenvalues --- 0.10205 0.11598 0.13360 0.13409 0.13611 Eigenvalues --- 0.13716 0.13791 0.14686 0.14718 0.14975 Eigenvalues --- 0.15146 0.15602 0.15980 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16018 0.16371 0.16498 0.16967 0.17563 Eigenvalues --- 0.19236 0.19932 0.21234 0.21428 0.21486 Eigenvalues --- 0.21886 0.21906 0.22046 0.22168 0.22449 Eigenvalues --- 0.24057 0.24498 0.24705 0.24979 0.24999 Eigenvalues --- 0.25003 0.25103 0.25529 0.25634 0.27041 Eigenvalues --- 0.27635 0.28051 0.33701 0.33967 0.34217 Eigenvalues --- 0.34248 0.34310 0.34668 0.37812 0.38156 Eigenvalues --- 0.40866 0.41505 0.41618 0.45617 0.48697 Eigenvalues --- 0.49248 0.49792 0.51136 0.51398 0.52226 Eigenvalues --- 0.54989 0.56464 0.61046 0.61082 0.62254 Eigenvalues --- 0.63225 0.67662 0.72747 0.76986 0.77127 Eigenvalues --- 0.77195 0.80655 0.92069 0.93049 0.93559 Eigenvalues --- 0.94181 0.95043 0.96877 0.97692 0.98392 Eigenvalues --- 1.00085 1.00210 1.00411 1.027721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.347 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05355183 RMS(Int)= 0.00235293 Iteration 2 RMS(Cart)= 0.00268180 RMS(Int)= 0.00084623 Iteration 3 RMS(Cart)= 0.00001594 RMS(Int)= 0.00084617 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05559 -0.00320 0.00000 -0.00009 -0.00009 3.05550 R2 3.07762 -0.00209 0.00000 0.00115 0.00115 3.07877 R3 3.01821 -0.00026 0.00000 0.00248 0.00248 3.02070 R4 2.77784 -0.00105 0.00000 -0.00016 -0.00016 2.77767 R5 3.08279 -0.00196 0.00000 0.00154 0.00154 3.08432 R6 3.00936 -0.00172 0.00000 0.00082 0.00082 3.01017 R7 3.05265 0.00034 0.00000 0.00318 0.00318 3.05582 R8 2.78115 -0.00122 0.00000 0.00006 0.00006 2.78121 R9 3.08303 -0.00059 0.00000 0.00250 0.00250 3.08553 R10 3.03738 -0.00109 0.00000 0.00206 0.00206 3.03944 R11 3.04880 -0.00036 0.00000 0.00269 0.00269 3.05149 R12 2.77763 -0.00140 0.00000 -0.00023 -0.00023 2.77740 R13 2.72469 -0.00097 0.00000 0.00156 0.00156 2.72625 R14 1.84411 -0.00289 0.00000 -0.00108 -0.00108 1.84303 R15 1.84325 -0.00331 0.00000 -0.00149 -0.00149 1.84177 R16 1.84389 -0.00308 0.00000 -0.00111 -0.00111 1.84277 R17 1.84459 -0.00318 0.00000 -0.00126 -0.00126 1.84333 R18 2.65331 0.00068 0.00000 0.00098 0.00098 2.65428 R19 1.83324 0.00051 0.00000 0.00071 0.00071 1.83395 R20 2.66249 0.00076 0.00000 0.00078 0.00078 2.66326 R21 1.83161 0.00029 0.00000 0.00050 0.00050 1.83211 R22 2.69515 -0.00151 0.00000 -0.00178 -0.00178 2.69337 R23 2.69273 -0.00060 0.00000 0.00044 0.00044 2.69317 R24 2.30625 0.00043 0.00000 0.00067 0.00067 2.30692 R25 2.57013 -0.00344 0.00000 -0.00225 -0.00225 2.56788 R26 1.91449 -0.00324 0.00000 -0.00261 -0.00261 1.91188 R27 1.90883 -0.00312 0.00000 -0.00248 -0.00248 1.90635 R28 2.74023 0.00058 0.00000 0.00134 0.00134 2.74157 R29 2.75281 -0.00161 0.00000 -0.00115 -0.00034 2.75247 R30 2.58201 -0.00186 0.00000 -0.00212 -0.00202 2.57998 R31 2.59490 -0.00458 0.00000 -0.00478 -0.00408 2.59082 R32 2.49390 -0.00116 0.00000 -0.00058 -0.00070 2.49320 R33 2.86256 -0.00117 0.00000 -0.00259 -0.00259 2.85998 R34 2.07350 -0.00050 0.00000 -0.00056 -0.00056 2.07294 R35 2.06777 0.00046 0.00000 0.00026 0.00026 2.06802 R36 2.92576 0.00051 0.00000 0.00109 0.00109 2.92685 R37 2.06596 0.00047 0.00000 0.00106 0.00106 2.06702 R38 2.94695 -0.00050 0.00000 -0.00125 -0.00125 2.94570 R39 2.07886 0.00016 0.00000 -0.00007 -0.00007 2.07879 R40 2.94890 -0.00076 0.00000 -0.00169 -0.00169 2.94720 R41 2.08198 -0.00017 0.00000 -0.00018 -0.00018 2.08181 R42 2.08142 -0.00021 0.00000 -0.00043 -0.00043 2.08099 R43 2.72616 -0.00281 0.00000 -0.00155 -0.00236 2.72381 R44 2.55979 0.00094 0.00000 0.00238 0.00167 2.56146 R45 2.05729 -0.00310 0.00000 -0.00283 -0.00283 2.05446 R46 2.05532 -0.00306 0.00000 -0.00290 -0.00290 2.05241 A1 1.76452 0.00134 0.00000 0.00594 0.00593 1.77045 A2 1.76154 0.00111 0.00000 0.00454 0.00453 1.76607 A3 2.02538 -0.00051 0.00000 -0.00210 -0.00210 2.02328 A4 1.83051 0.00105 0.00000 0.00313 0.00311 1.83362 A5 1.93998 -0.00063 0.00000 -0.00199 -0.00199 1.93799 A6 2.10165 -0.00168 0.00000 -0.00680 -0.00680 2.09485 A7 1.76588 0.00089 0.00000 0.00389 0.00388 1.76976 A8 1.82002 0.00073 0.00000 0.00311 0.00309 1.82312 A9 1.93952 -0.00021 0.00000 -0.00074 -0.00074 1.93879 A10 1.76005 0.00144 0.00000 0.00523 0.00521 1.76527 A11 2.08801 -0.00098 0.00000 -0.00485 -0.00485 2.08316 A12 2.05116 -0.00133 0.00000 -0.00447 -0.00447 2.04669 A13 1.74787 0.00023 0.00000 0.00117 0.00117 1.74904 A14 1.72806 0.00242 0.00000 0.00875 0.00875 1.73680 A15 2.04584 -0.00055 0.00000 -0.00211 -0.00211 2.04374 A16 1.85895 -0.00011 0.00000 0.00001 0.00000 1.85895 A17 1.98189 -0.00018 0.00000 -0.00105 -0.00105 1.98084 A18 2.05946 -0.00134 0.00000 -0.00494 -0.00495 2.05451 A19 2.39512 -0.00428 0.00000 -0.01105 -0.01105 2.38407 A20 2.36785 -0.00397 0.00000 -0.01091 -0.01091 2.35694 A21 2.15939 -0.00294 0.00000 -0.01065 -0.01065 2.14874 A22 1.99592 -0.00047 0.00000 -0.00559 -0.00559 1.99032 A23 1.96873 -0.00027 0.00000 -0.00131 -0.00131 1.96742 A24 1.96510 0.00005 0.00000 0.00084 0.00084 1.96594 A25 1.93779 0.00100 0.00000 0.00539 0.00539 1.94318 A26 1.87918 -0.00047 0.00000 -0.00176 -0.00176 1.87742 A27 1.88869 -0.00064 0.00000 -0.00280 -0.00280 1.88588 A28 1.84546 -0.00032 0.00000 0.00104 0.00105 1.84651 A29 2.06055 0.00037 0.00000 0.00152 0.00151 2.06205 A30 2.13647 -0.00039 0.00000 -0.00142 -0.00143 2.13504 A31 2.08608 0.00002 0.00000 0.00002 0.00001 2.08609 A32 2.06823 0.00075 0.00000 0.00449 0.00372 2.07195 A33 2.08802 0.00067 0.00000 0.00302 0.00226 2.09029 A34 2.11431 -0.00137 0.00000 -0.00600 -0.00451 2.10979 A35 2.10968 0.00032 0.00000 -0.00375 -0.00190 2.10778 A36 1.88524 -0.00029 0.00000 0.00076 0.00076 1.88600 A37 1.90122 0.00037 0.00000 0.00153 0.00153 1.90275 A38 1.91211 0.00026 0.00000 0.00179 0.00179 1.91390 A39 1.93876 -0.00108 0.00000 -0.00579 -0.00579 1.93297 A40 1.91764 0.00052 0.00000 0.00031 0.00031 1.91795 A41 1.90857 0.00023 0.00000 0.00147 0.00146 1.91003 A42 1.90017 -0.00053 0.00000 -0.00070 -0.00070 1.89948 A43 1.82764 -0.00000 0.00000 -0.00167 -0.00167 1.82597 A44 1.96250 -0.00032 0.00000 -0.00393 -0.00394 1.95856 A45 2.01626 0.00041 0.00000 0.00151 0.00151 2.01777 A46 1.84710 0.00064 0.00000 0.00480 0.00480 1.85190 A47 1.91333 -0.00025 0.00000 -0.00039 -0.00040 1.91293 A48 1.90314 -0.00043 0.00000 0.00037 0.00036 1.90350 A49 1.85584 0.00084 0.00000 0.00124 0.00124 1.85708 A50 1.91919 -0.00005 0.00000 -0.00025 -0.00026 1.91893 A51 2.00177 -0.00143 0.00000 -0.00665 -0.00665 1.99512 A52 1.90973 0.00103 0.00000 0.00231 0.00231 1.91204 A53 1.87276 0.00007 0.00000 0.00307 0.00308 1.87584 A54 1.98356 0.00018 0.00000 0.00098 0.00098 1.98454 A55 1.94039 -0.00005 0.00000 0.00140 0.00140 1.94179 A56 1.94044 -0.00020 0.00000 -0.00270 -0.00270 1.93774 A57 1.80087 0.00029 0.00000 0.00243 0.00242 1.80329 A58 1.90087 -0.00018 0.00000 -0.00229 -0.00229 1.89858 A59 1.89098 -0.00002 0.00000 0.00050 0.00050 1.89149 A60 1.97228 -0.00004 0.00000 -0.00175 -0.00175 1.97052 A61 1.92753 0.00077 0.00000 0.00438 0.00438 1.93191 A62 1.93641 -0.00051 0.00000 -0.00334 -0.00334 1.93307 A63 1.79785 -0.00077 0.00000 -0.00159 -0.00158 1.79626 A64 1.92362 0.00047 0.00000 0.00172 0.00172 1.92533 A65 1.90064 0.00010 0.00000 0.00092 0.00092 1.90156 A66 2.06376 0.00198 0.00000 0.01610 0.00799 2.07175 A67 2.17167 -0.00126 0.00000 0.01121 0.00312 2.17479 A68 2.03284 0.00162 0.00000 0.00811 0.00330 2.03614 A69 2.04240 0.00005 0.00000 -0.00009 0.00000 2.04240 A70 2.07840 0.00058 0.00000 0.00145 0.00155 2.07995 A71 2.16237 -0.00063 0.00000 -0.00129 -0.00155 2.16082 A72 2.11987 -0.00023 0.00000 -0.00090 -0.00093 2.11894 A73 2.01831 0.00076 0.00000 0.00319 0.00319 2.02150 A74 2.14440 -0.00051 0.00000 -0.00199 -0.00200 2.14240 A75 2.02578 0.00022 0.00000 0.00313 0.00212 2.02789 A76 2.13693 -0.00021 0.00000 -0.00146 -0.00105 2.13587 A77 2.11942 0.00005 0.00000 -0.00073 -0.00033 2.11909 D1 2.88683 0.00145 0.00000 0.01300 0.01302 2.89984 D2 1.00671 -0.00031 0.00000 0.00691 0.00690 1.01361 D3 -1.29597 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-1.09946 D22 -0.89791 -0.00084 0.00000 -0.00044 -0.00044 -0.89835 D23 0.89366 0.00181 0.00000 0.00935 0.00935 0.90301 D24 -3.09345 -0.00022 0.00000 0.00190 0.00190 -3.09154 D25 -2.97045 0.00132 0.00000 0.01744 0.01745 -2.95301 D26 1.50675 0.00027 0.00000 0.01318 0.01319 1.51994 D27 -0.74512 0.00171 0.00000 0.01864 0.01864 -0.72649 D28 -2.87453 -0.00025 0.00000 0.00476 0.00476 -2.86977 D29 1.30099 0.00101 0.00000 0.01040 0.01041 1.31140 D30 -0.78605 0.00035 0.00000 0.00663 0.00663 -0.77943 D31 1.08964 -0.00042 0.00000 -0.01224 -0.01224 1.07740 D32 3.11229 0.00003 0.00000 -0.00759 -0.00759 3.10471 D33 -1.06249 -0.00016 0.00000 -0.00784 -0.00784 -1.07033 D34 -1.23898 -0.00055 0.00000 -0.01323 -0.01324 -1.25221 D35 3.04085 -0.00006 0.00000 -0.01300 -0.01300 3.02785 D36 0.93163 -0.00035 0.00000 -0.01487 -0.01487 0.91676 D37 -2.90808 0.00009 0.00000 0.00196 0.00195 -2.90613 D38 -0.74220 0.00030 0.00000 0.00239 0.00238 -0.73982 D39 1.33405 -0.00018 0.00000 -0.00119 -0.00119 1.33286 D40 2.82407 -0.00119 0.00000 -0.00797 -0.00797 2.81611 D41 0.65689 0.00028 0.00000 -0.00090 -0.00090 0.65599 D42 -1.36521 -0.00023 0.00000 -0.00507 -0.00507 -1.37028 D43 0.00476 -0.00047 0.00000 -0.00510 -0.00513 -0.00037 D44 3.14018 0.00040 0.00000 0.00609 0.00612 -3.13689 D45 -3.12194 -0.00106 0.00000 -0.01506 -0.01509 -3.13703 D46 0.01348 -0.00020 0.00000 -0.00387 -0.00384 0.00963 D47 -2.06473 -0.00063 0.00000 -0.03469 -0.03479 -2.09952 D48 2.16887 -0.00051 0.00000 -0.03301 -0.03311 2.13575 D49 0.04857 -0.00093 0.00000 -0.03699 -0.03710 0.01147 D50 0.90881 -0.00040 0.00000 -0.02531 -0.02521 0.88360 D51 -1.14078 -0.00028 0.00000 -0.02364 -0.02353 -1.16431 D52 3.02211 -0.00069 0.00000 -0.02761 -0.02751 2.99460 D53 0.04587 -0.00789 0.00000 -0.12413 -0.12428 -0.07841 D54 3.01109 0.00566 0.00000 0.08442 0.08443 3.09551 D55 -2.92504 -0.00834 0.00000 -0.13458 -0.13467 -3.05970 D56 0.04018 0.00522 0.00000 0.07397 0.07404 0.11422 D57 -3.03208 -0.00218 0.00000 -0.03485 -0.03485 -3.06693 D58 0.07322 -0.00154 0.00000 -0.02593 -0.02588 0.04734 D59 -0.06309 -0.00172 0.00000 -0.02416 -0.02422 -0.08731 D60 3.04222 -0.00109 0.00000 -0.01524 -0.01525 3.02697 D61 2.95656 0.00955 0.00000 0.14721 0.14675 3.10331 D62 0.00348 -0.00533 0.00000 -0.07620 -0.07622 -0.07274 D63 3.10926 0.00313 0.00000 0.04377 0.04366 -3.13027 D64 -0.02583 0.00221 0.00000 0.03199 0.03183 0.00599 D65 1.15168 0.00064 0.00000 -0.00095 -0.00095 1.15073 D66 -3.05306 0.00046 0.00000 -0.00342 -0.00342 -3.05648 D67 -0.94804 0.00034 0.00000 -0.00226 -0.00226 -0.95030 D68 -3.04743 0.00026 0.00000 -0.00202 -0.00202 -3.04945 D69 -0.96900 0.00009 0.00000 -0.00449 -0.00449 -0.97348 D70 1.13603 -0.00003 0.00000 -0.00333 -0.00333 1.13270 D71 -0.93330 0.00019 0.00000 -0.00375 -0.00375 -0.93705 D72 1.14514 0.00002 0.00000 -0.00623 -0.00622 1.13891 D73 -3.03303 -0.00010 0.00000 -0.00507 -0.00507 -3.03809 D74 2.62405 0.00017 0.00000 0.00277 0.00277 2.62682 D75 0.52086 -0.00006 0.00000 -0.00102 -0.00102 0.51983 D76 -1.48554 -0.00010 0.00000 -0.00181 -0.00181 -1.48735 D77 -1.56936 -0.00025 0.00000 0.00160 0.00160 -1.56776 D78 2.61063 -0.00048 0.00000 -0.00219 -0.00220 2.60844 D79 0.60424 -0.00052 0.00000 -0.00299 -0.00299 0.60125 D80 0.51491 0.00068 0.00000 0.00858 0.00858 0.52349 D81 -1.58828 0.00046 0.00000 0.00478 0.00478 -1.58350 D82 2.68851 0.00041 0.00000 0.00399 0.00399 2.69250 D83 -2.38093 -0.00065 0.00000 -0.00235 -0.00235 -2.38328 D84 -0.30096 -0.00022 0.00000 0.00104 0.00104 -0.29992 D85 1.72467 -0.00030 0.00000 0.00202 0.00202 1.72669 D86 1.79752 0.00018 0.00000 0.00038 0.00038 1.79790 D87 -2.40569 0.00061 0.00000 0.00377 0.00377 -2.40193 D88 -0.38006 0.00052 0.00000 0.00475 0.00475 -0.37531 D89 -0.32777 -0.00026 0.00000 -0.00049 -0.00049 -0.32827 D90 1.75220 0.00018 0.00000 0.00289 0.00290 1.75510 D91 -2.50535 0.00009 0.00000 0.00387 0.00388 -2.50148 D92 -0.15109 -0.00022 0.00000 -0.00422 -0.00422 -0.15532 D93 -2.26187 -0.00011 0.00000 -0.00341 -0.00341 -2.26528 D94 1.97932 -0.00030 0.00000 -0.00497 -0.00497 1.97435 D95 1.98134 0.00015 0.00000 -0.00085 -0.00085 1.98049 D96 -0.12944 0.00025 0.00000 -0.00004 -0.00004 -0.12948 D97 -2.17143 0.00007 0.00000 -0.00160 -0.00160 -2.17303 D98 -2.28835 0.00008 0.00000 -0.00207 -0.00208 -2.29043 D99 1.88405 0.00018 0.00000 -0.00126 -0.00126 1.88279 D100 -0.15794 -0.00001 0.00000 -0.00283 -0.00283 -0.16076 D101 -3.13029 0.00050 0.00000 0.00852 0.00847 -3.12181 D102 0.06008 -0.00094 0.00000 -0.01323 -0.01324 0.04685 D103 0.00468 0.00143 0.00000 0.02053 0.02054 0.02522 D104 -3.08813 -0.00001 0.00000 -0.00122 -0.00117 -3.08930 D105 0.03990 -0.00152 0.00000 -0.02241 -0.02234 0.01756 D106 3.13325 -0.00010 0.00000 -0.00092 -0.00088 3.13237 D107 -3.06274 -0.00223 0.00000 -0.03209 -0.03206 -3.09480 D108 0.03061 -0.00081 0.00000 -0.01060 -0.01060 0.02001 Item Value Threshold Converged? Maximum Force 0.009547 0.002500 NO RMS Force 0.001667 0.001667 NO Maximum Displacement 0.374396 0.010000 NO RMS Displacement 0.053401 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.018775 0.000000 3 P 3.014167 4.872264 0.000000 4 O 1.616898 1.632153 3.410132 0.000000 5 O 1.629214 4.129912 1.632794 2.512694 0.000000 6 O 3.361028 1.592915 5.144661 2.495803 4.565129 7 O 1.598483 3.398063 3.385119 2.484455 2.561780 8 O 3.446150 1.617072 5.958684 2.568396 4.852109 9 O 4.109048 6.154160 1.608402 4.612378 2.486811 10 O 3.410142 4.175372 1.614778 2.996279 2.478889 11 O 8.162802 7.397566 9.876524 8.134848 9.406054 12 O 7.534615 6.027302 8.950311 7.034576 8.683299 13 O 4.647330 4.204105 6.745858 4.701994 6.016135 14 O 1.469882 3.746012 4.164729 2.617838 2.556227 15 O 4.159637 1.471752 5.355652 2.560910 4.913413 16 O 3.688815 5.522037 1.469739 4.234532 2.648089 17 O 6.802408 7.616879 8.253753 7.543531 7.742741 18 N 8.026578 9.230981 10.303411 9.066545 9.172994 19 N 6.079489 6.345769 8.229599 6.593718 7.393400 20 N 7.114862 8.182562 9.082383 8.055896 8.207932 21 C 4.645556 2.670122 6.551949 3.869804 5.955905 22 C 5.844627 5.621673 7.780395 6.062170 7.129504 23 C 5.125786 3.910101 6.905215 4.747455 6.394841 24 C 7.000484 6.161521 8.958685 6.937167 8.344727 25 C 6.641101 5.228137 8.450276 6.235931 7.947315 26 C 6.560209 7.339485 8.411326 7.326298 7.672502 27 C 7.162272 8.141717 9.449612 8.081510 8.383679 28 C 6.122787 6.302175 8.627178 6.622387 7.573647 29 C 6.688032 7.250074 9.250275 7.398564 8.085507 30 H 2.185491 4.367125 3.558180 3.378733 2.806719 31 H 3.616794 2.186885 6.098106 2.785000 4.896186 32 H 4.151933 6.067837 2.178392 4.531259 2.599666 33 H 4.290096 4.778378 2.169144 3.798094 3.362812 34 H 8.487052 7.997178 10.261103 8.623332 9.731945 35 H 7.596006 5.770645 8.900394 6.898955 8.699403 36 H 8.523772 9.921423 10.597288 9.654678 9.548547 37 H 8.341307 9.477568 10.773085 9.351547 9.538669 38 H 5.429876 3.045765 7.033808 4.417619 6.609080 39 H 4.844114 2.841487 7.118953 4.125498 6.303450 40 H 6.054530 6.058424 7.609227 6.344667 7.154998 41 H 5.189507 4.180280 6.500419 4.826132 6.240828 42 H 7.324790 6.422204 9.549046 7.270402 8.776481 43 H 6.978487 5.228676 8.983787 6.433383 8.372482 44 H 5.972271 5.690651 8.605137 6.232819 7.517384 45 H 7.017747 7.499866 9.744947 7.690404 8.461438 6 7 8 9 10 6 O 0.000000 7 O 2.943997 0.000000 8 O 2.479487 3.972823 0.000000 9 O 6.635282 4.764054 7.110878 0.000000 10 O 4.693199 3.937942 5.489243 2.582756 0.000000 11 O 5.905006 6.875772 7.400074 11.424959 9.960956 12 O 4.574185 6.413267 6.386422 10.554648 8.648485 13 O 2.841639 3.539701 4.187002 8.238268 6.863446 14 O 4.256163 2.658409 3.528816 4.904928 4.651057 15 O 2.646134 4.649993 2.638487 6.523584 4.245068 16 O 5.368853 3.394900 6.661385 2.575235 2.641054 17 O 6.277174 5.355999 7.670017 9.560928 8.970626 18 N 8.438014 7.273945 8.501880 11.268055 11.167627 19 N 5.120330 4.907367 6.026530 9.594738 8.690533 20 N 7.109001 5.997720 7.801963 10.227410 9.900559 21 C 1.442671 4.063461 2.988573 8.062870 6.099278 22 C 4.205738 4.575728 5.569607 9.264233 8.035691 23 C 2.392809 4.100037 4.205908 8.471477 6.723320 24 C 4.742738 5.841084 6.041536 10.491032 9.003048 25 C 3.815067 5.610076 5.318384 10.023540 8.232519 26 C 6.110955 5.275020 7.143187 9.690894 9.100697 27 C 7.233624 6.275969 7.508335 10.545772 10.210261 28 C 5.318706 5.247048 5.641404 9.918734 9.041135 29 C 6.425940 5.947759 6.445329 10.409506 9.815368 30 H 3.841974 0.975288 4.835071 4.801747 4.448535 31 H 3.360042 4.477502 0.974621 7.072110 5.608038 32 H 6.771527 5.097709 6.926269 0.975152 2.729077 33 H 5.156798 4.597678 6.210721 2.991702 0.975449 34 H 6.526566 7.172739 7.903168 11.769307 10.478145 35 H 4.430062 6.598191 6.241721 10.499658 8.427301 36 H 9.084425 7.702640 9.292032 11.510736 11.565757 37 H 8.807965 7.750425 8.595459 11.689968 11.596277 38 H 2.077516 4.917996 3.571959 8.546203 6.364345 39 H 2.083542 4.471168 2.535663 8.554038 6.701306 40 H 4.561415 4.612712 6.250118 9.102084 7.948176 41 H 2.593431 4.002042 4.828029 8.100754 6.329099 42 H 5.163728 6.319448 6.024049 11.040334 9.586840 43 H 4.032932 6.151305 5.097809 10.528265 8.650140 44 H 4.789571 5.249001 4.906657 9.929971 8.835119 45 H 6.861686 6.499034 6.488451 10.836310 10.264189 11 12 13 14 15 11 O 0.000000 12 O 2.574853 0.000000 13 O 3.572204 3.525672 0.000000 14 O 8.667244 8.313743 5.127126 0.000000 15 O 8.324566 6.589786 5.427659 4.939196 0.000000 16 O 9.331457 8.546781 6.523749 4.918349 6.114939 17 O 3.964150 5.568893 3.780926 7.159054 8.899013 18 N 6.904710 8.763632 6.088360 7.483726 10.682439 19 N 3.296390 4.748895 2.339028 6.204029 7.667143 20 N 5.150475 6.993362 4.551010 6.992410 9.596092 21 C 4.882141 3.442208 2.393835 5.335795 3.470216 22 C 2.474056 3.379665 1.425271 6.266886 6.809345 23 C 3.522925 2.475071 1.425162 5.840721 4.839511 24 C 1.404586 2.443715 2.354708 7.426901 7.160389 25 C 2.448170 1.409338 2.390737 7.244134 6.005796 26 C 4.015705 5.716408 3.464887 6.692573 8.692592 27 C 5.638592 7.418215 4.771761 6.796641 9.575636 28 C 4.116127 5.435855 2.810131 5.955725 7.652720 29 C 5.245692 6.769649 4.071974 6.268182 8.648459 30 H 7.029108 6.864099 3.892309 2.968566 5.620972 31 H 8.333713 7.353444 5.087078 3.442863 2.914792 32 H 11.856098 10.926465 8.544278 4.770975 6.349593 33 H 10.226731 8.785752 7.335728 5.588400 4.670350 34 H 0.970485 3.539159 3.951816 8.890009 9.021298 35 H 3.531068 0.969513 4.006387 8.440431 6.128307 36 H 7.369126 9.317814 6.711825 8.032608 11.381120 37 H 7.503686 9.301394 6.578422 7.645520 10.917887 38 H 5.231785 3.299583 3.350190 6.214191 3.374748 39 H 5.097342 3.978863 2.599990 5.241924 3.714666 40 H 2.563818 3.469229 2.099239 6.643301 7.198541 41 H 3.758280 2.479832 2.076260 6.124825 4.992289 42 H 2.072860 3.229770 2.805766 7.553736 7.448220 43 H 3.123574 2.073389 2.977628 7.456716 5.906956 44 H 4.132465 5.051498 2.567086 5.810194 6.971474 45 H 6.048547 7.457098 4.763189 6.402022 8.873307 16 17 18 19 20 16 O 0.000000 17 O 7.482844 0.000000 18 N 10.010366 4.579182 0.000000 19 N 7.832827 2.306454 4.064755 0.000000 20 N 8.565179 2.295872 2.283897 2.406941 0.000000 21 C 6.655242 6.086847 8.265624 4.666181 6.918744 22 C 7.352158 2.748781 5.513029 1.450775 3.728372 23 C 6.698886 4.761660 7.459845 3.554371 5.851441 24 C 8.580368 3.899508 6.398019 2.538911 4.794064 25 C 8.182748 5.025379 7.680104 3.723163 6.093668 26 C 7.830148 1.220772 3.558696 1.456546 1.371005 27 C 9.123794 3.474857 1.358864 2.706179 1.319344 28 C 8.442009 3.542259 3.615741 1.365267 2.776408 29 C 9.095104 4.040769 2.415268 2.372746 2.436048 30 H 3.315738 4.942112 6.831688 4.821818 5.538356 31 H 6.976126 8.448803 8.938695 6.799472 8.426596 32 H 3.413701 10.124019 11.558133 9.963852 10.653971 33 H 2.791168 9.348120 11.853472 9.205723 10.458836 34 H 9.673600 3.535309 6.260269 3.043314 4.540609 35 H 8.583523 6.414665 9.556300 5.532235 7.829316 36 H 10.202075 4.651813 1.011723 4.626467 2.451942 37 H 10.599030 5.494842 1.008795 4.684490 3.217214 38 H 7.148242 6.910070 9.289961 5.580389 7.889676 39 H 7.352525 6.368770 7.932699 4.615165 6.850480 40 H 6.986644 2.194302 5.889617 2.044907 3.827752 41 H 6.122028 4.712720 7.980741 4.038930 6.166768 42 H 9.288478 4.428854 6.060987 2.636805 4.804183 43 H 8.870710 5.897979 8.017603 4.287620 6.676810 44 H 8.554367 4.382637 4.548433 2.083030 3.860630 45 H 9.730565 5.125505 2.699232 3.362990 3.413603 21 22 23 24 25 21 C 0.000000 22 C 3.601235 0.000000 23 C 1.513435 2.273419 0.000000 24 C 3.703264 1.548822 2.439092 0.000000 25 C 2.581256 2.438093 1.558797 1.559593 0.000000 26 C 5.857628 2.501347 4.661962 3.666796 4.905419 27 C 6.998705 4.154239 6.126927 5.076960 6.343258 28 C 4.827485 2.436243 4.055714 3.142474 4.200669 29 C 6.065117 3.691133 5.376928 4.421701 5.548757 30 H 4.844500 4.687873 4.645339 6.092799 6.079312 31 H 3.953915 6.454841 5.176607 6.961528 6.277173 32 H 8.211952 9.655843 8.769701 10.842664 10.326947 33 H 6.495941 8.449480 7.062503 9.359610 8.522082 34 H 5.584497 2.647196 4.203419 1.933288 3.282880 35 H 3.297607 4.139800 2.729134 3.280562 1.942438 36 H 8.970871 6.048943 8.080960 6.996183 8.319928 37 H 8.616059 6.119210 7.940402 6.908190 8.141251 38 H 1.096955 4.394864 2.161068 4.214924 2.811111 39 H 1.094351 3.788175 2.148270 3.790923 2.870810 40 H 4.129175 1.093818 2.685179 2.175326 2.929326 41 H 2.148238 2.678526 1.100049 3.000708 2.161007 42 H 4.050701 2.170509 3.076225 1.101646 2.174656 43 H 2.625526 3.210324 2.198716 2.181860 1.101212 44 H 4.147755 2.574952 3.611784 2.939398 3.704498 45 H 6.493877 4.568095 6.010556 5.147451 6.164842 26 27 28 29 30 26 C 0.000000 27 C 2.339001 0.000000 28 C 2.454965 2.374741 0.000000 29 C 2.822706 1.441376 1.355465 0.000000 30 H 4.921556 5.912770 5.247504 5.802984 0.000000 31 H 7.873440 8.045154 6.310716 6.977967 5.302590 32 H 10.155706 10.863142 10.168342 10.632771 5.240288 33 H 9.585313 10.855470 9.658355 10.494819 5.072470 34 H 3.535420 5.062339 3.878831 4.834634 7.211446 35 H 6.552945 8.207959 6.130075 7.480164 7.153954 36 H 3.821791 2.041364 4.413245 3.327195 7.154553 37 H 4.407662 2.080945 3.968609 2.632464 7.370488 38 H 6.770672 8.005655 5.789204 7.059413 5.735199 39 H 5.932539 6.725831 4.465824 5.627602 5.235882 40 H 2.464475 4.562283 3.299630 4.410763 4.601065 41 H 4.886428 6.642055 4.794313 6.084478 4.492855 42 H 3.911550 4.812477 2.757830 3.950007 6.588582 43 H 5.607969 6.728852 4.443031 5.744622 6.707607 44 H 3.411826 3.395099 1.087174 2.147940 5.445485 45 H 3.907559 2.221196 2.133437 1.086090 6.418796 31 32 33 34 35 31 H 0.000000 32 H 6.759389 0.000000 33 H 6.390456 3.264748 0.000000 34 H 8.806685 12.218912 10.782399 0.000000 35 H 7.188591 10.830111 8.514808 4.498056 0.000000 36 H 9.737340 11.857632 12.221855 6.665153 10.142874 37 H 8.952815 11.905235 12.330731 6.888703 10.058415 38 H 4.471860 8.681176 6.638915 6.046211 2.852804 39 H 3.465636 8.612992 7.202612 5.721165 3.900559 40 H 7.143886 9.593473 8.270841 2.701505 4.261561 41 H 5.781448 8.493890 6.543821 4.461488 2.681896 42 H 6.884292 11.320925 10.019767 2.319483 3.958211 43 H 6.012175 10.741524 8.984481 3.904774 2.272735 44 H 5.590735 10.106106 9.460717 4.107042 5.633673 45 H 6.907649 10.970975 10.999910 5.675719 8.106068 36 37 38 39 40 36 H 0.000000 37 H 1.745609 0.000000 38 H 9.993821 9.642064 0.000000 39 H 8.722516 8.165810 1.788813 0.000000 40 H 6.265790 6.620526 4.831065 4.546291 0.000000 41 H 8.499068 8.557466 2.525594 3.055442 2.635011 42 H 6.761648 6.436738 4.600574 3.831316 3.039889 43 H 8.747693 8.357669 2.712614 2.566847 3.898577 44 H 5.410153 4.748565 5.067873 3.616016 3.617771 45 H 3.705669 2.489678 7.476217 5.895936 5.383568 41 42 43 44 45 41 H 0.000000 42 H 3.864129 0.000000 43 H 3.010849 2.270680 0.000000 44 H 4.524891 2.373829 3.718865 0.000000 45 H 6.819344 4.510646 6.188013 2.509812 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.448381 -1.022284 0.787577 2 15 0 2.065150 1.919097 1.348298 3 15 0 4.580971 -1.283292 -1.326457 4 8 0 2.844681 0.533617 0.978569 5 8 0 3.783163 -1.608805 0.060468 6 8 0 0.880447 1.907568 0.283535 7 8 0 1.353084 -0.923230 -0.372449 8 8 0 1.263673 1.580019 2.711230 9 8 0 5.870008 -2.227441 -1.142278 10 8 0 5.066437 0.223436 -1.007703 11 8 0 -4.698767 2.083032 -1.642777 12 8 0 -2.778099 3.796665 -1.708831 13 8 0 -1.714360 0.827032 -0.133997 14 8 0 2.149252 -1.765222 2.020102 15 8 0 2.996289 3.058427 1.379327 16 8 0 3.858633 -1.516872 -2.584949 17 8 0 -3.613734 -1.684787 -2.226493 18 7 0 -4.939368 -4.092562 1.436050 19 7 0 -3.541696 -0.632484 -0.175347 20 7 0 -4.308690 -2.902040 -0.408153 21 6 0 -0.322352 2.689779 0.434275 22 6 0 -2.958999 0.554292 -0.772655 23 6 0 -1.357351 2.149145 -0.528521 24 6 0 -3.777805 1.858416 -0.606323 25 6 0 -2.682765 2.968406 -0.572551 26 6 0 -3.810041 -1.784175 -1.025715 27 6 0 -4.450837 -2.942084 0.902899 28 6 0 -3.654308 -0.722427 1.182291 29 6 0 -4.113764 -1.848971 1.779855 30 1 0 1.104250 -1.783647 -0.758389 31 1 0 1.856991 1.352849 3.450320 32 1 0 6.313842 -2.093592 -0.284363 33 1 0 5.426657 0.656231 -1.804215 34 1 0 -5.332228 1.347828 -1.636212 35 1 0 -2.153256 4.529854 -1.599471 36 1 0 -5.166928 -4.851304 0.806678 37 1 0 -5.083743 -4.208921 2.427657 38 1 0 -0.096024 3.739915 0.212237 39 1 0 -0.689778 2.605800 1.461674 40 1 0 -2.837697 0.330294 -1.836398 41 1 0 -0.942101 2.137590 -1.547119 42 1 0 -4.282041 1.838145 0.372941 43 1 0 -2.798955 3.557432 0.350604 44 1 0 -3.329151 0.150201 1.743309 45 1 0 -4.195419 -1.923706 2.860290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1779079 0.0770649 0.0656860 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3763.6600625248 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.24535808 A.U. after 12 cycles Convg = 0.7654D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003806436 RMS 0.000874974 Step number 7 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 3.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00244 0.00292 0.00989 0.01118 0.01348 Eigenvalues --- 0.01352 0.02030 0.02439 0.02528 0.02584 Eigenvalues --- 0.02617 0.02648 0.02877 0.02908 0.03014 Eigenvalues --- 0.03241 0.03247 0.03738 0.04244 0.04501 Eigenvalues --- 0.04930 0.05137 0.05276 0.05305 0.05315 Eigenvalues --- 0.05380 0.05412 0.05427 0.05429 0.05443 Eigenvalues --- 0.05464 0.05477 0.05530 0.05742 0.05858 Eigenvalues --- 0.05931 0.06110 0.07316 0.07813 0.08520 Eigenvalues --- 0.10224 0.11578 0.13367 0.13478 0.13657 Eigenvalues --- 0.13762 0.13774 0.14666 0.14733 0.14856 Eigenvalues --- 0.15069 0.15574 0.15991 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16011 Eigenvalues --- 0.16015 0.16278 0.16423 0.16936 0.17291 Eigenvalues --- 0.19152 0.19950 0.21273 0.21459 0.21518 Eigenvalues --- 0.21902 0.21932 0.22077 0.22142 0.22446 Eigenvalues --- 0.24107 0.24480 0.24727 0.24933 0.25000 Eigenvalues --- 0.25007 0.25063 0.25534 0.25564 0.27052 Eigenvalues --- 0.27633 0.28053 0.33698 0.33967 0.34215 Eigenvalues --- 0.34240 0.34308 0.34667 0.37849 0.38116 Eigenvalues --- 0.40741 0.41447 0.41620 0.44974 0.48697 Eigenvalues --- 0.48982 0.49826 0.51138 0.51395 0.52218 Eigenvalues --- 0.54966 0.56451 0.60916 0.61067 0.62178 Eigenvalues --- 0.62864 0.67670 0.72662 0.76986 0.77126 Eigenvalues --- 0.77195 0.80102 0.92068 0.92973 0.93559 Eigenvalues --- 0.94216 0.95007 0.96828 0.97682 0.98393 Eigenvalues --- 1.00081 1.00210 1.00407 1.025301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.784 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.08234 -0.08234 Cosine: 0.784 > 0.500 Length: 1.276 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.18046947 RMS(Int)= 0.00230303 Iteration 2 RMS(Cart)= 0.00652149 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00007467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05550 -0.00319 -0.00001 -0.00382 -0.00383 3.05167 R2 3.07877 -0.00240 0.00009 -0.00265 -0.00256 3.07621 R3 3.02070 -0.00099 0.00020 -0.00113 -0.00092 3.01977 R4 2.77767 -0.00073 -0.00001 -0.00038 -0.00039 2.77729 R5 3.08432 -0.00199 0.00013 -0.00217 -0.00204 3.08228 R6 3.01017 -0.00180 0.00007 -0.00223 -0.00216 3.00801 R7 3.05582 -0.00108 0.00026 -0.00129 -0.00103 3.05479 R8 2.78121 -0.00109 0.00000 -0.00071 -0.00070 2.78051 R9 3.08553 -0.00135 0.00021 -0.00146 -0.00125 3.08428 R10 3.03944 -0.00200 0.00017 -0.00211 -0.00194 3.03750 R11 3.05149 -0.00189 0.00022 -0.00216 -0.00193 3.04955 R12 2.77740 -0.00106 -0.00002 -0.00080 -0.00082 2.77659 R13 2.72625 -0.00085 0.00013 -0.00139 -0.00126 2.72499 R14 1.84303 -0.00236 -0.00009 -0.00283 -0.00291 1.84011 R15 1.84177 -0.00255 -0.00012 -0.00316 -0.00329 1.83848 R16 1.84277 -0.00247 -0.00009 -0.00297 -0.00306 1.83971 R17 1.84333 -0.00278 -0.00010 -0.00349 -0.00360 1.83973 R18 2.65428 0.00028 0.00008 0.00102 0.00110 2.65538 R19 1.83395 0.00024 0.00006 0.00051 0.00057 1.83452 R20 2.66326 0.00078 0.00006 0.00231 0.00238 2.66564 R21 1.83211 -0.00001 0.00004 -0.00003 0.00001 1.83212 R22 2.69337 -0.00018 -0.00015 -0.00032 -0.00047 2.69290 R23 2.69317 -0.00058 0.00004 -0.00108 -0.00104 2.69213 R24 2.30692 -0.00093 0.00006 -0.00056 -0.00051 2.30642 R25 2.56788 -0.00232 -0.00019 -0.00316 -0.00334 2.56454 R26 1.91188 -0.00204 -0.00021 -0.00319 -0.00341 1.90847 R27 1.90635 -0.00190 -0.00020 -0.00292 -0.00313 1.90322 R28 2.74157 -0.00040 0.00011 -0.00107 -0.00096 2.74061 R29 2.75247 -0.00281 -0.00003 -0.00571 -0.00566 2.74682 R30 2.57998 -0.00090 -0.00017 -0.00161 -0.00176 2.57822 R31 2.59082 -0.00324 -0.00034 -0.00540 -0.00567 2.58515 R32 2.49320 0.00007 -0.00006 0.00054 0.00046 2.49366 R33 2.85998 -0.00021 -0.00021 -0.00131 -0.00152 2.85846 R34 2.07294 -0.00030 -0.00005 -0.00086 -0.00091 2.07204 R35 2.06802 0.00027 0.00002 0.00098 0.00100 2.06902 R36 2.92685 -0.00015 0.00009 -0.00107 -0.00099 2.92586 R37 2.06702 0.00027 0.00009 0.00097 0.00106 2.06808 R38 2.94570 -0.00001 -0.00010 -0.00010 -0.00019 2.94551 R39 2.07879 0.00008 -0.00001 0.00026 0.00025 2.07904 R40 2.94720 -0.00080 -0.00014 -0.00426 -0.00440 2.94280 R41 2.08181 0.00007 -0.00001 0.00023 0.00021 2.08202 R42 2.08099 -0.00017 -0.00004 -0.00054 -0.00058 2.08041 R43 2.72381 -0.00198 -0.00019 -0.00343 -0.00370 2.72010 R44 2.56146 0.00021 0.00014 0.00092 0.00100 2.56245 R45 2.05446 -0.00209 -0.00023 -0.00410 -0.00434 2.05012 R46 2.05241 -0.00198 -0.00024 -0.00389 -0.00413 2.04828 A1 1.77045 -0.00001 0.00049 0.00092 0.00140 1.77185 A2 1.76607 0.00047 0.00037 0.00236 0.00273 1.76880 A3 2.02328 0.00017 -0.00017 0.00062 0.00045 2.02374 A4 1.83362 0.00044 0.00026 0.00286 0.00311 1.83674 A5 1.93799 -0.00015 -0.00016 -0.00090 -0.00106 1.93692 A6 2.09485 -0.00076 -0.00056 -0.00470 -0.00526 2.08959 A7 1.76976 0.00058 0.00032 0.00356 0.00387 1.77363 A8 1.82312 0.00026 0.00025 0.00200 0.00224 1.82536 A9 1.93879 -0.00024 -0.00006 -0.00106 -0.00112 1.93767 A10 1.76527 0.00040 0.00043 0.00219 0.00261 1.76788 A11 2.08316 -0.00020 -0.00040 -0.00157 -0.00197 2.08118 A12 2.04669 -0.00057 -0.00037 -0.00368 -0.00404 2.04264 A13 1.74904 0.00006 0.00010 0.00094 0.00103 1.75007 A14 1.73680 0.00062 0.00072 0.00319 0.00391 1.74071 A15 2.04374 -0.00014 -0.00017 -0.00141 -0.00159 2.04215 A16 1.85895 0.00004 0.00000 0.00085 0.00084 1.85979 A17 1.98084 0.00008 -0.00009 0.00059 0.00050 1.98134 A18 2.05451 -0.00053 -0.00041 -0.00326 -0.00366 2.05085 A19 2.38407 -0.00322 -0.00091 -0.01358 -0.01449 2.36958 A20 2.35694 -0.00381 -0.00090 -0.01588 -0.01678 2.34016 A21 2.14874 -0.00239 -0.00088 -0.01022 -0.01109 2.13765 A22 1.99032 -0.00034 -0.00046 -0.00117 -0.00163 1.98869 A23 1.96742 -0.00035 -0.00011 -0.00073 -0.00084 1.96658 A24 1.96594 0.00013 0.00007 0.00355 0.00362 1.96956 A25 1.94318 -0.00014 0.00044 0.00121 0.00166 1.94484 A26 1.87742 -0.00011 -0.00014 -0.00080 -0.00094 1.87648 A27 1.88588 -0.00022 -0.00023 -0.00176 -0.00199 1.88389 A28 1.84651 -0.00044 0.00009 0.00267 0.00275 1.84926 A29 2.06205 0.00017 0.00012 0.00124 0.00135 2.06340 A30 2.13504 -0.00017 -0.00012 -0.00105 -0.00118 2.13386 A31 2.08609 0.00000 0.00000 -0.00016 -0.00017 2.08591 A32 2.07195 -0.00016 0.00031 0.00028 0.00040 2.07236 A33 2.09029 0.00025 0.00019 0.00249 0.00250 2.09278 A34 2.10979 -0.00003 -0.00037 0.00091 0.00057 2.11036 A35 2.10778 0.00049 -0.00016 0.00205 0.00203 2.10981 A36 1.88600 0.00054 0.00006 0.00295 0.00299 1.88899 A37 1.90275 -0.00031 0.00013 -0.00522 -0.00510 1.89765 A38 1.91390 -0.00004 0.00015 0.00480 0.00491 1.91881 A39 1.93297 -0.00064 -0.00048 -0.00794 -0.00842 1.92455 A40 1.91795 0.00032 0.00003 0.00490 0.00491 1.92286 A41 1.91003 0.00013 0.00012 0.00056 0.00070 1.91073 A42 1.89948 0.00003 -0.00006 -0.00181 -0.00186 1.89761 A43 1.82597 0.00021 -0.00014 0.00190 0.00174 1.82771 A44 1.95856 -0.00005 -0.00032 0.00090 0.00058 1.95914 A45 2.01777 -0.00058 0.00012 -0.00507 -0.00494 2.01283 A46 1.85190 0.00056 0.00040 0.00585 0.00624 1.85815 A47 1.91293 -0.00019 -0.00003 -0.00194 -0.00196 1.91097 A48 1.90350 -0.00022 0.00003 -0.00555 -0.00555 1.89795 A49 1.85708 0.00038 0.00010 0.00211 0.00215 1.85923 A50 1.91893 0.00005 -0.00002 0.00458 0.00456 1.92350 A51 1.99512 -0.00090 -0.00055 -0.01000 -0.01056 1.98457 A52 1.91204 0.00082 0.00019 0.00960 0.00980 1.92185 A53 1.87584 -0.00011 0.00025 -0.00048 -0.00020 1.87564 A54 1.98454 0.00019 0.00008 0.00142 0.00151 1.98605 A55 1.94179 -0.00015 0.00012 -0.00104 -0.00092 1.94087 A56 1.93774 0.00006 -0.00022 0.00089 0.00067 1.93841 A57 1.80329 0.00004 0.00020 0.00119 0.00138 1.80467 A58 1.89858 -0.00021 -0.00019 -0.00295 -0.00314 1.89544 A59 1.89149 0.00006 0.00004 0.00041 0.00045 1.89194 A60 1.97052 0.00014 -0.00014 0.00090 0.00075 1.97127 A61 1.93191 0.00009 0.00036 0.00006 0.00042 1.93233 A62 1.93307 -0.00016 -0.00027 -0.00238 -0.00266 1.93041 A63 1.79626 -0.00021 -0.00013 0.00119 0.00106 1.79732 A64 1.92533 0.00011 0.00014 0.00114 0.00128 1.92662 A65 1.90156 0.00002 0.00008 -0.00067 -0.00060 1.90095 A66 2.07175 -0.00048 0.00066 -0.00273 -0.00277 2.06898 A67 2.17479 -0.00008 0.00026 0.00151 0.00107 2.17586 A68 2.03614 0.00057 0.00027 0.00131 0.00117 2.03732 A69 2.04240 0.00018 0.00000 0.00064 0.00066 2.04306 A70 2.07995 0.00036 0.00013 0.00139 0.00154 2.08149 A71 2.16082 -0.00053 -0.00013 -0.00202 -0.00219 2.15863 A72 2.11894 -0.00017 -0.00008 -0.00032 -0.00039 2.11855 A73 2.02150 0.00039 0.00026 0.00228 0.00254 2.02404 A74 2.14240 -0.00021 -0.00016 -0.00197 -0.00214 2.14026 A75 2.02789 -0.00027 0.00017 0.00022 0.00030 2.02819 A76 2.13587 0.00013 -0.00009 0.00016 0.00011 2.13599 A77 2.11909 0.00014 -0.00003 -0.00044 -0.00043 2.11866 D1 2.89984 0.00106 0.00107 0.01952 0.02059 2.92044 D2 1.01361 0.00048 0.00057 0.01559 0.01615 1.02976 D3 -1.28244 0.00097 0.00111 0.01937 0.02048 -1.26196 D4 -1.03827 -0.00147 -0.00174 -0.02822 -0.02996 -1.06823 D5 0.79498 -0.00085 -0.00110 -0.02458 -0.02568 0.76930 D6 3.08484 -0.00160 -0.00174 -0.02906 -0.03080 3.05404 D7 2.94795 0.00042 0.00094 0.00868 0.00963 2.95758 D8 1.11145 0.00015 0.00023 0.00611 0.00634 1.11779 D9 -1.08408 0.00053 0.00064 0.00827 0.00891 -1.07517 D10 -0.91299 -0.00085 -0.00122 -0.01453 -0.01576 -0.92874 D11 0.91624 -0.00017 -0.00060 -0.01050 -0.01109 0.90515 D12 3.13864 -0.00085 -0.00091 -0.01434 -0.01525 3.12338 D13 2.80189 0.00071 0.00060 0.01264 0.01325 2.81514 D14 0.92715 0.00017 0.00013 0.00898 0.00911 0.93626 D15 -1.34664 0.00074 0.00054 0.01317 0.01370 -1.33294 D16 1.08976 0.00029 0.00069 0.01247 0.01315 1.10291 D17 2.92235 0.00111 0.00123 0.01752 0.01875 2.94110 D18 -1.06438 0.00077 0.00080 0.01465 0.01546 -1.04893 D19 3.03392 0.00028 0.00057 0.00585 0.00642 3.04034 D20 1.13426 0.00007 0.00037 0.00395 0.00431 1.13858 D21 -1.09946 0.00035 0.00043 0.00649 0.00692 -1.09254 D22 -0.89835 -0.00005 -0.00004 0.00264 0.00260 -0.89575 D23 0.90301 0.00065 0.00077 0.00661 0.00738 0.91039 D24 -3.09154 0.00004 0.00016 0.00342 0.00358 -3.08797 D25 -2.95301 0.00118 0.00144 0.02345 0.02489 -2.92811 D26 1.51994 0.00089 0.00109 0.02113 0.02222 1.54216 D27 -0.72649 0.00116 0.00153 0.02216 0.02369 -0.70280 D28 -2.86977 -0.00016 0.00039 0.00440 0.00479 -2.86498 D29 1.31140 0.00047 0.00086 0.01527 0.01612 1.32752 D30 -0.77943 0.00053 0.00055 0.01488 0.01544 -0.76399 D31 1.07740 -0.00041 -0.00101 -0.02925 -0.03025 1.04715 D32 3.10471 -0.00033 -0.00062 -0.02752 -0.02815 3.07656 D33 -1.07033 -0.00031 -0.00065 -0.02710 -0.02774 -1.09807 D34 -1.25221 -0.00040 -0.00109 -0.02547 -0.02656 -1.27877 D35 3.02785 -0.00029 -0.00107 -0.02754 -0.02861 2.99925 D36 0.91676 -0.00028 -0.00122 -0.02513 -0.02636 0.89041 D37 -2.90613 0.00064 0.00016 0.01590 0.01606 -2.89007 D38 -0.73982 0.00008 0.00020 0.01000 0.01019 -0.72963 D39 1.33286 -0.00005 -0.00010 0.00930 0.00920 1.34206 D40 2.81611 -0.00096 -0.00066 -0.02677 -0.02744 2.78867 D41 0.65599 0.00003 -0.00007 -0.01273 -0.01280 0.64319 D42 -1.37028 -0.00007 -0.00042 -0.01564 -0.01607 -1.38635 D43 -0.00037 0.00019 -0.00042 0.00616 0.00574 0.00537 D44 -3.13689 0.00015 0.00050 0.00527 0.00578 -3.13111 D45 -3.13703 -0.00005 -0.00124 -0.00260 -0.00385 -3.14088 D46 0.00963 -0.00009 -0.00032 -0.00349 -0.00381 0.00583 D47 -2.09952 -0.00104 -0.00287 -0.07062 -0.07351 -2.17303 D48 2.13575 -0.00095 -0.00273 -0.06855 -0.07129 2.06446 D49 0.01147 -0.00076 -0.00305 -0.06719 -0.07026 -0.05878 D50 0.88360 -0.00057 -0.00208 -0.04462 -0.04668 0.83692 D51 -1.16431 -0.00049 -0.00194 -0.04254 -0.04446 -1.20877 D52 2.99460 -0.00029 -0.00227 -0.04118 -0.04343 2.95117 D53 -0.07841 0.00027 -0.01023 0.00494 -0.00531 -0.08372 D54 3.09551 -0.00015 0.00695 0.00191 0.00884 3.10435 D55 -3.05970 -0.00022 -0.01109 -0.02152 -0.03260 -3.09230 D56 0.11422 -0.00064 0.00610 -0.02455 -0.01845 0.09577 D57 -3.06693 -0.00014 -0.00287 -0.01169 -0.01458 -3.08151 D58 0.04734 -0.00016 -0.00213 -0.01211 -0.01424 0.03310 D59 -0.08731 0.00032 -0.00199 0.01484 0.01284 -0.07447 D60 3.02697 0.00031 -0.00126 0.01442 0.01317 3.04014 D61 3.10331 0.00010 0.01208 0.01470 0.02675 3.13007 D62 -0.07274 0.00054 -0.00628 0.01784 0.01157 -0.06117 D63 -3.13027 -0.00020 0.00359 -0.00299 0.00061 -3.12965 D64 0.00599 -0.00016 0.00262 -0.00204 0.00058 0.00658 D65 1.15073 0.00075 -0.00008 0.11955 0.11946 1.27019 D66 -3.05648 0.00049 -0.00028 0.11186 0.11162 -2.94486 D67 -0.95030 0.00033 -0.00019 0.11151 0.11131 -0.83899 D68 -3.04945 0.00033 -0.00017 0.11035 0.11016 -2.93929 D69 -0.97348 0.00007 -0.00037 0.10266 0.10233 -0.87115 D70 1.13270 -0.00009 -0.00027 0.10230 0.10202 1.23472 D71 -0.93705 0.00028 -0.00031 0.10912 0.10878 -0.82828 D72 1.13891 0.00003 -0.00051 0.10143 0.10094 1.23985 D73 -3.03809 -0.00013 -0.00042 0.10107 0.10064 -2.93746 D74 2.62682 -0.00002 0.00023 -0.00285 -0.00262 2.62420 D75 0.51983 0.00003 -0.00008 -0.00312 -0.00321 0.51662 D76 -1.48735 0.00003 -0.00015 -0.00292 -0.00307 -1.49042 D77 -1.56776 -0.00018 0.00013 -0.00668 -0.00655 -1.57432 D78 2.60844 -0.00013 -0.00018 -0.00696 -0.00715 2.60129 D79 0.60125 -0.00013 -0.00025 -0.00676 -0.00701 0.59424 D80 0.52349 0.00001 0.00071 -0.00399 -0.00328 0.52021 D81 -1.58350 0.00006 0.00039 -0.00427 -0.00388 -1.58737 D82 2.69250 0.00006 0.00033 -0.00407 -0.00374 2.68877 D83 -2.38328 -0.00024 -0.00019 0.00863 0.00843 -2.37485 D84 -0.29992 -0.00019 0.00009 0.00988 0.00997 -0.28996 D85 1.72669 -0.00022 0.00017 0.01022 0.01039 1.73708 D86 1.79790 0.00032 0.00003 0.02018 0.02021 1.81811 D87 -2.40193 0.00037 0.00031 0.02143 0.02175 -2.38018 D88 -0.37531 0.00034 0.00039 0.02178 0.02217 -0.35314 D89 -0.32827 -0.00006 -0.00004 0.01478 0.01474 -0.31353 D90 1.75510 0.00000 0.00024 0.01604 0.01627 1.77137 D91 -2.50148 -0.00003 0.00032 0.01638 0.01670 -2.48478 D92 -0.15532 0.00000 -0.00035 -0.00410 -0.00445 -0.15976 D93 -2.26528 -0.00009 -0.00028 -0.00587 -0.00615 -2.27143 D94 1.97435 -0.00013 -0.00041 -0.00748 -0.00789 1.96647 D95 1.98049 0.00018 -0.00007 -0.00222 -0.00228 1.97821 D96 -0.12948 0.00008 -0.00000 -0.00399 -0.00398 -0.13346 D97 -2.17303 0.00005 -0.00013 -0.00559 -0.00572 -2.17875 D98 -2.29043 -0.00001 -0.00017 -0.00483 -0.00500 -2.29543 D99 1.88279 -0.00011 -0.00010 -0.00660 -0.00670 1.87609 D100 -0.16076 -0.00014 -0.00023 -0.00820 -0.00844 -0.16920 D101 -3.12181 -0.00019 0.00070 -0.00757 -0.00687 -3.12868 D102 0.04685 -0.00007 -0.00109 -0.00480 -0.00589 0.04096 D103 0.02522 -0.00024 0.00169 -0.00853 -0.00683 0.01839 D104 -3.08930 -0.00011 -0.00010 -0.00577 -0.00586 -3.09516 D105 0.01756 0.00012 -0.00184 0.00148 -0.00035 0.01721 D106 3.13237 0.00000 -0.00007 -0.00125 -0.00131 3.13105 D107 -3.09480 0.00013 -0.00264 0.00186 -0.00079 -3.09558 D108 0.02001 0.00001 -0.00087 -0.00087 -0.00174 0.01827 Item Value Threshold Converged? Maximum Force 0.003806 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.604542 0.010000 NO RMS Displacement 0.180753 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.007113 0.000000 3 P 3.001744 4.877884 0.000000 4 O 1.614872 1.631071 3.407844 0.000000 5 O 1.627861 4.128418 1.632131 2.511517 0.000000 6 O 3.355734 1.591771 5.145399 2.498029 4.570837 7 O 1.597994 3.392647 3.359736 2.485286 2.563367 8 O 3.427705 1.616527 5.951747 2.569339 4.837476 9 O 4.105969 6.154993 1.607376 4.607711 2.486589 10 O 3.400780 4.186059 1.613755 2.995199 2.481697 11 O 8.253438 7.404716 9.942865 8.186456 9.506254 12 O 7.494866 5.986384 8.846948 6.983570 8.627663 13 O 4.777262 4.252360 6.903687 4.812453 6.173710 14 O 1.469676 3.724123 4.157368 2.616287 2.553991 15 O 4.152669 1.471381 5.381585 2.558722 4.920919 16 O 3.667339 5.531626 1.469307 4.233944 2.645872 17 O 7.122686 7.777773 8.701849 7.816741 8.155694 18 N 8.468311 9.365122 10.860249 9.382254 9.718557 19 N 6.326617 6.414523 8.525222 6.772758 7.689134 20 N 7.507509 8.325776 9.592558 8.352866 8.697723 21 C 4.642693 2.660491 6.554227 3.869770 5.962983 22 C 5.991560 5.665632 7.956324 6.175008 7.309531 23 C 5.137185 3.905355 6.919580 4.758352 6.419612 24 C 7.117903 6.178438 9.055672 7.010157 8.471983 25 C 6.677183 5.214929 8.443962 6.245463 7.978272 26 C 6.888649 7.470699 8.839817 7.584212 8.081547 27 C 7.565867 8.264551 9.944612 8.370194 8.872669 28 C 6.391957 6.348244 8.922059 6.798159 7.881115 29 C 7.037350 7.327467 9.644938 7.632223 8.490467 30 H 2.182833 4.358310 3.533629 3.377790 2.810094 31 H 3.608742 2.184557 6.098936 2.791170 4.887089 32 H 4.156537 6.068598 2.178675 4.528198 2.601019 33 H 4.267991 4.780160 2.167962 3.787094 3.361610 34 H 8.604106 8.011464 10.365546 8.694716 9.866501 35 H 7.529643 5.721003 8.755135 6.823914 8.607869 36 H 8.981218 10.074456 11.201840 9.991414 10.128589 37 H 8.777617 9.593585 11.312596 9.653873 10.073303 38 H 5.419865 3.037395 7.028967 4.409793 6.608125 39 H 4.847248 2.827753 7.122805 4.128485 6.311679 40 H 6.151342 6.097892 7.760589 6.432675 7.296079 41 H 5.112188 4.145922 6.440937 4.774578 6.182895 42 H 7.495887 6.448699 9.687365 7.374654 8.953442 43 H 7.042450 5.216953 8.981495 6.453917 8.419844 44 H 6.171347 5.685344 8.803717 6.343801 7.736634 45 H 7.365834 7.558062 10.127176 7.912219 8.860365 6 7 8 9 10 6 O 0.000000 7 O 2.944265 0.000000 8 O 2.480840 3.963038 0.000000 9 O 6.634089 4.750269 7.102888 0.000000 10 O 4.683341 3.903476 5.498369 2.581927 0.000000 11 O 5.915460 6.984100 7.423212 11.504426 9.972039 12 O 4.528567 6.373697 6.403459 10.452355 8.508008 13 O 2.909563 3.712089 4.180401 8.399731 6.990155 14 O 4.239338 2.653774 3.493049 4.913244 4.656654 15 O 2.643293 4.648968 2.634455 6.539081 4.279460 16 O 5.373845 3.357054 6.650674 2.574427 2.636883 17 O 6.434764 5.722192 7.727431 10.037551 9.352192 18 N 8.567628 7.741040 8.527634 11.901289 11.618920 19 N 5.200509 5.208081 6.026037 9.913271 8.920246 20 N 7.249304 6.434834 7.836862 10.789496 10.319154 21 C 1.442003 4.072969 2.983775 8.062854 6.087738 22 C 4.261658 4.762907 5.569718 9.451069 8.166005 23 C 2.394204 4.124829 4.197403 8.487076 6.715975 24 C 4.765419 5.982075 6.068874 10.600952 9.045687 25 C 3.802240 5.657334 5.346819 10.022897 8.183413 26 C 6.244248 5.656433 7.176798 10.152204 9.454095 27 C 7.356584 6.718036 7.530860 11.098279 10.609045 28 C 5.378408 5.564183 5.625957 10.243501 9.261332 29 C 6.511475 6.336373 6.444725 10.850288 10.121773 30 H 3.839983 0.973745 4.815789 4.791668 4.416004 31 H 3.360629 4.476456 0.972882 7.072131 5.628812 32 H 6.770696 5.091423 6.923010 0.973535 2.733937 33 H 5.127155 4.540082 6.211941 3.001355 0.973546 34 H 6.543581 7.309674 7.921940 11.892151 10.523179 35 H 4.374873 6.529728 6.267229 10.351629 8.245118 36 H 9.228633 8.182345 9.325921 12.200544 12.061762 37 H 8.921719 8.206277 8.609462 12.310236 12.029032 38 H 2.072898 4.917599 3.577612 8.536267 6.343713 39 H 2.086861 4.490990 2.527999 8.556362 6.695109 40 H 4.610767 4.741394 6.234552 9.260695 8.066428 41 H 2.556869 3.921290 4.784249 8.040552 6.263488 42 H 5.196132 6.515231 6.071456 11.197556 9.658614 43 H 4.021002 6.225303 5.159352 10.533260 8.594880 44 H 4.804080 5.491915 4.864347 10.151961 8.965493 45 H 6.929657 6.876684 6.476462 11.270321 10.555434 11 12 13 14 15 11 O 0.000000 12 O 2.573021 0.000000 13 O 3.573493 3.525260 0.000000 14 O 8.759843 8.293144 5.208275 0.000000 15 O 8.294559 6.521562 5.462684 4.921518 0.000000 16 O 9.402206 8.438703 6.690448 4.892140 6.152187 17 O 3.861236 5.532063 3.825738 7.399846 9.063947 18 N 6.884897 8.751777 6.095295 7.898354 10.782841 19 N 3.296470 4.745682 2.336855 6.407251 7.709098 20 N 5.102487 6.972026 4.570437 7.327989 9.721398 21 C 4.872601 3.444902 2.387998 5.317748 3.450891 22 C 2.475301 3.378823 1.425024 6.375397 6.835469 23 C 3.524735 2.476620 1.424612 5.834056 4.828067 24 C 1.405168 2.443118 2.355665 7.542717 7.135022 25 C 2.445905 1.410595 2.392137 7.290042 5.953185 26 C 3.962056 5.696341 3.491276 6.955786 8.811520 27 C 5.621757 7.408775 4.779886 7.166593 9.665137 28 C 4.145103 5.442494 2.789239 6.204494 7.653139 29 C 5.261590 6.772247 4.062785 6.604199 8.677483 30 H 7.160850 6.830142 4.067861 2.957917 5.619241 31 H 8.361518 7.367682 5.086484 3.421471 2.903138 32 H 11.934687 10.831035 8.699234 4.793105 6.359485 33 H 10.191631 8.595640 7.437371 5.583110 4.705809 34 H 0.970788 3.534976 3.942859 9.005403 8.999240 35 H 3.524985 0.969517 4.015625 8.400890 6.048495 36 H 7.334168 9.299933 6.724436 8.450020 11.510168 37 H 7.498331 9.294107 6.576511 8.070016 10.991265 38 H 5.178742 3.273152 3.334713 6.193401 3.353901 39 H 5.108918 4.038877 2.552309 5.229053 3.682171 40 H 2.562706 3.468320 2.099858 6.688937 7.242695 41 H 3.770405 2.478520 2.079119 6.028913 4.982701 42 H 2.073920 3.231332 2.806182 7.736586 7.411352 43 H 3.117773 2.072380 2.984502 7.547750 5.827947 44 H 4.193503 5.074070 2.524754 6.004017 6.910691 45 H 6.076844 7.463842 4.744656 6.756641 8.872161 16 17 18 19 20 16 O 0.000000 17 O 7.965600 0.000000 18 N 10.584983 4.576296 0.000000 19 N 8.147769 2.301704 4.062136 0.000000 20 N 9.103107 2.293577 2.283045 2.402706 0.000000 21 C 6.664254 6.135066 8.251763 4.647815 6.927234 22 C 7.541287 2.743034 5.510530 1.450266 3.723799 23 C 6.718261 4.797290 7.461591 3.551813 5.864038 24 C 8.682658 3.837672 6.381855 2.534085 4.760281 25 C 8.177055 4.999498 7.668053 3.717234 6.075315 26 C 8.286935 1.220503 3.555482 1.453552 1.368002 27 C 9.638371 3.474038 1.357095 2.705217 1.319588 28 C 8.751324 3.538565 3.613974 1.364336 2.772643 29 C 9.503289 4.038241 2.413135 2.372132 2.433088 30 H 3.272475 5.363542 7.392202 5.172133 6.061060 31 H 6.972021 8.520406 8.986754 6.810390 8.480134 32 H 3.412889 10.578156 12.172759 10.268400 11.193462 33 H 2.780184 9.712795 12.279396 9.406659 10.854745 34 H 9.783666 3.379397 6.232278 3.034204 4.467865 35 H 8.433630 6.401495 9.548393 5.532868 7.818995 36 H 10.828706 4.649147 1.009918 4.622932 2.451655 37 H 11.151836 5.490317 1.007141 4.680908 3.214469 38 H 7.154130 6.948819 9.241147 5.535424 7.874001 39 H 7.360931 6.356367 7.847121 4.547849 6.790689 40 H 7.154709 2.200098 5.890892 2.049528 3.829940 41 H 6.067683 4.779494 8.000108 4.052127 6.201697 42 H 9.431102 4.353343 6.034281 2.625143 4.755397 43 H 8.867541 5.866768 8.002969 4.281104 6.654219 44 H 8.765330 4.378891 4.543552 2.081980 3.854802 45 H 10.122313 5.121285 2.696999 3.360126 3.409351 21 22 23 24 25 21 C 0.000000 22 C 3.593511 0.000000 23 C 1.512630 2.275142 0.000000 24 C 3.687405 1.548297 2.438218 0.000000 25 C 2.571673 2.437175 1.558695 1.557264 0.000000 26 C 5.875603 2.498630 4.681021 3.630099 4.889051 27 C 6.986215 4.153544 6.129958 5.062699 6.333178 28 C 4.778841 2.436761 4.037717 3.159882 4.202057 29 C 6.025636 3.691875 5.365953 4.429051 5.547184 30 H 4.852332 4.897327 4.670775 6.257034 6.137840 31 H 3.944630 6.461793 5.167979 6.993871 6.305185 32 H 8.210915 9.834522 8.784668 10.950684 10.328906 33 H 6.463328 8.550412 7.027755 9.359292 8.428885 34 H 5.568475 2.635122 4.197042 1.933383 3.279866 35 H 3.313432 4.145625 2.741652 3.277210 1.942213 36 H 8.968455 6.045075 8.088033 6.970874 8.303783 37 H 8.587305 6.116090 7.934217 6.900475 8.131772 38 H 1.096476 4.367011 2.153932 4.148902 2.747801 39 H 1.094880 3.752460 2.151511 3.790704 2.911098 40 H 4.135347 1.094379 2.692650 2.173840 2.929768 41 H 2.154764 2.692273 1.100181 3.008359 2.160860 42 H 4.023913 2.167791 3.072450 1.101759 2.173035 43 H 2.608730 3.211142 2.199335 2.179140 1.100905 44 H 4.069077 2.578203 3.579231 2.985650 3.720173 45 H 6.437616 4.567249 5.990868 5.162904 6.165946 26 27 28 29 30 26 C 0.000000 27 C 2.337932 0.000000 28 C 2.451929 2.373721 0.000000 29 C 2.820120 1.439416 1.355992 0.000000 30 H 5.369902 6.441708 5.620545 6.264549 0.000000 31 H 7.921631 8.087141 6.308730 6.994455 5.292439 32 H 10.596508 11.397133 10.481156 11.060141 5.238360 33 H 9.916036 11.227003 9.845914 10.769151 5.016539 34 H 3.449340 5.036139 3.913451 4.854430 7.377743 35 H 6.546662 8.202815 6.132677 7.480183 7.089224 36 H 3.818501 2.039113 4.410109 3.323595 7.730389 37 H 4.402838 2.077296 3.966151 2.629488 7.917672 38 H 6.769459 7.959810 5.702539 6.979050 5.734702 39 H 5.889304 6.645270 4.365014 5.527078 5.252724 40 H 2.470494 4.565853 3.300697 4.412825 4.742893 41 H 4.928871 6.662570 4.786927 6.085238 4.408209 42 H 3.861025 4.787377 2.779539 3.956121 6.816494 43 H 5.587781 6.716348 4.447299 5.744370 6.797047 44 H 3.408048 3.391014 1.084879 2.145238 5.732652 45 H 3.902969 2.217648 2.131819 1.083904 6.868596 31 32 33 34 35 31 H 0.000000 32 H 6.764661 0.000000 33 H 6.406635 3.282413 0.000000 34 H 8.832865 12.339462 10.782550 0.000000 35 H 7.208139 10.690184 8.280484 4.491174 0.000000 36 H 9.794510 12.525562 12.696970 6.615620 10.132250 37 H 8.989187 12.509995 12.736384 6.882383 10.051303 38 H 4.468851 8.668650 6.598106 5.988759 2.843458 39 H 3.451724 8.615125 7.177112 5.717228 3.982970 40 H 7.133353 9.742846 8.367130 2.677726 4.272615 41 H 5.736087 8.434300 6.458178 4.462617 2.693983 42 H 6.939369 11.476385 10.043934 2.330064 3.951571 43 H 6.072693 10.750474 8.878610 3.905363 2.261114 44 H 5.559777 10.319184 9.556828 4.179507 5.645479 45 H 6.913362 11.394292 11.257554 5.714049 8.106331 36 37 38 39 40 36 H 0.000000 37 H 1.742532 0.000000 38 H 9.961360 9.573236 0.000000 39 H 8.645195 8.066938 1.789294 0.000000 40 H 6.266769 6.619958 4.837427 4.521394 0.000000 41 H 8.526679 8.566109 2.565331 3.057614 2.657793 42 H 6.722975 6.422431 4.503389 3.822199 3.036728 43 H 8.727459 8.347198 2.601319 2.631567 3.899856 44 H 5.403910 4.742968 4.946715 3.493287 3.618012 45 H 3.701598 2.487635 7.372821 5.780291 5.382457 41 42 43 44 45 41 H 0.000000 42 H 3.868090 0.000000 43 H 3.007567 2.268805 0.000000 44 H 4.498293 2.444608 3.743851 0.000000 45 H 6.808068 4.531092 6.193084 2.505588 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.561542 -1.116381 0.713457 2 15 0 2.068969 1.748264 1.484114 3 15 0 4.750590 -1.189747 -1.339140 4 8 0 2.912216 0.427627 1.031068 5 8 0 3.938070 -1.623942 0.008131 6 8 0 0.926427 1.794632 0.376783 7 8 0 1.510571 -0.960910 -0.480224 8 8 0 1.232268 1.271390 2.782452 9 8 0 6.069852 -2.094519 -1.182325 10 8 0 5.172577 0.313380 -0.930801 11 8 0 -4.584349 2.210907 -1.732895 12 8 0 -2.552102 3.789003 -1.728031 13 8 0 -1.753225 0.766083 -0.099778 14 8 0 2.226497 -1.951920 1.875166 15 8 0 2.956619 2.909933 1.650133 16 8 0 4.061107 -1.375861 -2.623211 17 8 0 -3.894454 -1.550920 -2.263782 18 7 0 -5.416732 -3.878184 1.370637 19 7 0 -3.674416 -0.560694 -0.197655 20 7 0 -4.676591 -2.728853 -0.457893 21 6 0 -0.294982 2.540093 0.555164 22 6 0 -2.987963 0.573930 -0.784753 23 6 0 -1.295549 2.062310 -0.473738 24 6 0 -3.723191 1.930660 -0.658480 25 6 0 -2.561515 2.965022 -0.583153 26 6 0 -4.072330 -1.660091 -1.061256 27 6 0 -4.818913 -2.775209 0.853178 28 6 0 -3.798157 -0.653941 1.157855 29 6 0 -4.372773 -1.734452 1.741829 30 1 0 1.294135 -1.798201 -0.927751 31 1 0 1.806084 1.015690 3.525319 32 1 0 6.492092 -1.999256 -0.310312 33 1 0 5.510316 0.808815 -1.697788 34 1 0 -5.249545 1.504618 -1.766047 35 1 0 -1.903597 4.494874 -1.582598 36 1 0 -5.715332 -4.602814 0.733703 37 1 0 -5.565592 -3.994856 2.359859 38 1 0 -0.081240 3.605807 0.410848 39 1 0 -0.686186 2.379724 1.565116 40 1 0 -2.842116 0.334730 -1.842665 41 1 0 -0.827664 2.027694 -1.468868 42 1 0 -4.266871 1.947906 0.299637 43 1 0 -2.681018 3.570158 0.328725 44 1 0 -3.387724 0.171222 1.730231 45 1 0 -4.462433 -1.813020 2.819157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1848137 0.0721111 0.0633863 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3745.0156113287 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.24632313 A.U. after 12 cycles Convg = 0.9973D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002379904 RMS 0.000540500 Step number 8 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 3.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00286 0.00332 0.00530 0.01015 0.01343 Eigenvalues --- 0.01353 0.01918 0.02393 0.02547 0.02584 Eigenvalues --- 0.02604 0.02648 0.02869 0.02901 0.03076 Eigenvalues --- 0.03234 0.03242 0.03735 0.03764 0.04275 Eigenvalues --- 0.04973 0.05198 0.05278 0.05311 0.05315 Eigenvalues --- 0.05379 0.05414 0.05429 0.05438 0.05442 Eigenvalues --- 0.05464 0.05530 0.05654 0.05757 0.05864 Eigenvalues --- 0.05948 0.06136 0.07709 0.08469 0.09104 Eigenvalues --- 0.10243 0.11610 0.13362 0.13534 0.13692 Eigenvalues --- 0.13793 0.13894 0.14601 0.14750 0.14866 Eigenvalues --- 0.15048 0.15643 0.15977 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16012 Eigenvalues --- 0.16048 0.16244 0.16385 0.16879 0.17483 Eigenvalues --- 0.19666 0.20188 0.21285 0.21465 0.21511 Eigenvalues --- 0.21915 0.21947 0.22042 0.22200 0.22458 Eigenvalues --- 0.23737 0.24170 0.24739 0.24834 0.24998 Eigenvalues --- 0.25005 0.25014 0.25517 0.25581 0.27133 Eigenvalues --- 0.27628 0.28197 0.33715 0.33985 0.34214 Eigenvalues --- 0.34282 0.34387 0.34676 0.37900 0.38455 Eigenvalues --- 0.40355 0.41398 0.41617 0.43306 0.48700 Eigenvalues --- 0.48963 0.49808 0.51139 0.51394 0.52224 Eigenvalues --- 0.54948 0.56470 0.60540 0.61066 0.61855 Eigenvalues --- 0.63111 0.67673 0.72708 0.76986 0.77124 Eigenvalues --- 0.77196 0.79919 0.92088 0.92867 0.93569 Eigenvalues --- 0.94518 0.95088 0.96881 0.97867 0.98384 Eigenvalues --- 1.00098 1.00254 1.00402 1.024801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.425 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.62465 -0.62465 Cosine: 0.998 > 0.500 Length: 1.002 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.15859618 RMS(Int)= 0.01149625 Iteration 2 RMS(Cart)= 0.02800439 RMS(Int)= 0.00039735 Iteration 3 RMS(Cart)= 0.00079441 RMS(Int)= 0.00016305 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00016305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05167 -0.00149 -0.00239 -0.00096 -0.00336 3.04831 R2 3.07621 -0.00102 -0.00160 0.00220 0.00061 3.07682 R3 3.01977 -0.00023 -0.00058 0.00509 0.00451 3.02428 R4 2.77729 -0.00051 -0.00024 -0.00036 -0.00061 2.77668 R5 3.08228 -0.00066 -0.00128 0.00383 0.00256 3.08483 R6 3.00801 -0.00051 -0.00135 0.00197 0.00062 3.00863 R7 3.05479 -0.00100 -0.00064 0.00491 0.00426 3.05906 R8 2.78051 -0.00035 -0.00044 -0.00027 -0.00071 2.77979 R9 3.08428 -0.00037 -0.00078 0.00529 0.00451 3.08879 R10 3.03750 -0.00168 -0.00121 0.00225 0.00104 3.03854 R11 3.04955 -0.00148 -0.00121 0.00292 0.00172 3.05127 R12 2.77659 -0.00022 -0.00051 -0.00044 -0.00095 2.77564 R13 2.72499 0.00075 -0.00079 0.00532 0.00454 2.72953 R14 1.84011 -0.00091 -0.00182 -0.00194 -0.00376 1.83636 R15 1.83848 -0.00091 -0.00205 -0.00245 -0.00451 1.83397 R16 1.83971 -0.00098 -0.00191 -0.00217 -0.00408 1.83564 R17 1.83973 -0.00109 -0.00225 -0.00301 -0.00526 1.83447 R18 2.65538 -0.00024 0.00069 -0.00008 0.00061 2.65599 R19 1.83452 0.00013 0.00036 0.00097 0.00133 1.83585 R20 2.66564 0.00004 0.00148 0.00255 0.00403 2.66967 R21 1.83212 0.00009 0.00000 0.00006 0.00007 1.83219 R22 2.69290 -0.00006 -0.00029 -0.00137 -0.00166 2.69124 R23 2.69213 0.00091 -0.00065 0.00203 0.00134 2.69347 R24 2.30642 0.00110 -0.00032 0.00160 0.00128 2.30770 R25 2.56454 -0.00063 -0.00209 -0.00309 -0.00518 2.55936 R26 1.90847 -0.00044 -0.00213 -0.00294 -0.00507 1.90340 R27 1.90322 -0.00038 -0.00195 -0.00258 -0.00453 1.89869 R28 2.74061 0.00051 -0.00060 0.00221 0.00161 2.74222 R29 2.74682 -0.00129 -0.00353 -0.00513 -0.00850 2.73831 R30 2.57822 -0.00078 -0.00110 -0.00417 -0.00517 2.57305 R31 2.58515 -0.00133 -0.00354 -0.00846 -0.01194 2.57321 R32 2.49366 0.00029 0.00029 0.00176 0.00195 2.49561 R33 2.85846 0.00064 -0.00095 -0.00004 -0.00099 2.85746 R34 2.07204 0.00022 -0.00057 -0.00020 -0.00076 2.07128 R35 2.06902 -0.00049 0.00062 -0.00099 -0.00037 2.06866 R36 2.92586 0.00006 -0.00062 -0.00032 -0.00090 2.92496 R37 2.06808 -0.00018 0.00066 0.00056 0.00122 2.06929 R38 2.94551 0.00037 -0.00012 0.00150 0.00135 2.94685 R39 2.07904 -0.00036 0.00016 -0.00128 -0.00112 2.07792 R40 2.94280 0.00020 -0.00275 -0.00408 -0.00681 2.93599 R41 2.08202 0.00020 0.00013 0.00155 0.00168 2.08370 R42 2.08041 -0.00008 -0.00036 -0.00095 -0.00131 2.07910 R43 2.72010 -0.00066 -0.00231 -0.00413 -0.00661 2.71349 R44 2.56245 0.00026 0.00062 0.00247 0.00303 2.56548 R45 2.05012 -0.00056 -0.00271 -0.00375 -0.00646 2.04367 R46 2.04828 -0.00045 -0.00258 -0.00340 -0.00598 2.04231 A1 1.77185 -0.00029 0.00087 -0.00190 -0.00103 1.77082 A2 1.76880 0.00014 0.00170 0.00097 0.00267 1.77147 A3 2.02374 0.00030 0.00028 0.00417 0.00446 2.02819 A4 1.83674 -0.00021 0.00195 0.00090 0.00284 1.83958 A5 1.93692 0.00014 -0.00066 0.00018 -0.00048 1.93644 A6 2.08959 -0.00014 -0.00328 -0.00419 -0.00747 2.08212 A7 1.77363 -0.00007 0.00242 0.00145 0.00385 1.77748 A8 1.82536 0.00013 0.00140 0.00271 0.00410 1.82946 A9 1.93767 -0.00000 -0.00070 -0.00061 -0.00130 1.93637 A10 1.76788 0.00018 0.00163 0.00233 0.00394 1.77181 A11 2.08118 -0.00012 -0.00123 -0.00160 -0.00283 2.07835 A12 2.04264 -0.00008 -0.00253 -0.00312 -0.00564 2.03700 A13 1.75007 -0.00011 0.00064 -0.00249 -0.00185 1.74823 A14 1.74071 0.00024 0.00244 0.00408 0.00652 1.74723 A15 2.04215 -0.00005 -0.00099 -0.00169 -0.00267 2.03948 A16 1.85979 -0.00001 0.00053 0.00100 0.00153 1.86132 A17 1.98134 0.00011 0.00031 0.00341 0.00372 1.98506 A18 2.05085 -0.00016 -0.00229 -0.00401 -0.00630 2.04455 A19 2.36958 -0.00198 -0.00905 -0.02907 -0.03812 2.33146 A20 2.34016 -0.00238 -0.01048 -0.03404 -0.04452 2.29565 A21 2.13765 -0.00100 -0.00693 -0.02448 -0.03141 2.10624 A22 1.98869 -0.00050 -0.00102 -0.01104 -0.01206 1.97663 A23 1.96658 -0.00015 -0.00052 -0.00545 -0.00597 1.96061 A24 1.96956 0.00002 0.00226 0.00185 0.00411 1.97368 A25 1.94484 -0.00036 0.00104 -0.00284 -0.00180 1.94304 A26 1.87648 0.00014 -0.00059 0.00059 0.00000 1.87648 A27 1.88389 0.00020 -0.00125 0.00023 -0.00101 1.88288 A28 1.84926 0.00052 0.00172 0.00612 0.00765 1.85691 A29 2.06340 0.00001 0.00085 0.00140 0.00210 2.06550 A30 2.13386 -0.00001 -0.00074 -0.00121 -0.00209 2.13177 A31 2.08591 -0.00000 -0.00011 -0.00029 -0.00054 2.08537 A32 2.07236 -0.00022 0.00025 0.00080 -0.00023 2.07213 A33 2.09278 -0.00002 0.00156 0.00292 0.00320 2.09598 A34 2.11036 0.00030 0.00036 0.00413 0.00371 2.11407 A35 2.10981 0.00004 0.00127 0.00257 0.00391 2.11372 A36 1.88899 0.00090 0.00187 0.00857 0.01040 1.89939 A37 1.89765 -0.00027 -0.00319 -0.00384 -0.00701 1.89064 A38 1.91881 -0.00041 0.00307 -0.00074 0.00225 1.92107 A39 1.92455 0.00022 -0.00526 -0.00500 -0.01025 1.91430 A40 1.92286 -0.00053 0.00306 -0.00035 0.00266 1.92552 A41 1.91073 0.00010 0.00044 0.00136 0.00181 1.91253 A42 1.89761 0.00031 -0.00116 -0.00054 -0.00172 1.89590 A43 1.82771 -0.00024 0.00108 0.00112 0.00211 1.82981 A44 1.95914 0.00015 0.00036 0.00623 0.00661 1.96575 A45 2.01283 -0.00008 -0.00309 -0.00930 -0.01235 2.00047 A46 1.85815 -0.00009 0.00390 0.00487 0.00873 1.86688 A47 1.91097 -0.00004 -0.00122 -0.00220 -0.00341 1.90756 A48 1.89795 0.00096 -0.00346 0.00664 0.00320 1.90115 A49 1.85923 -0.00058 0.00134 0.00324 0.00440 1.86363 A50 1.92350 -0.00025 0.00285 -0.00299 -0.00013 1.92336 A51 1.98457 0.00008 -0.00659 -0.00953 -0.01605 1.96851 A52 1.92185 -0.00066 0.00612 0.00093 0.00701 1.92886 A53 1.87564 0.00042 -0.00013 0.00165 0.00156 1.87719 A54 1.98605 -0.00030 0.00094 -0.00021 0.00075 1.98680 A55 1.94087 0.00004 -0.00057 -0.00037 -0.00093 1.93994 A56 1.93841 0.00014 0.00042 0.00414 0.00452 1.94293 A57 1.80467 0.00022 0.00086 0.00352 0.00431 1.80898 A58 1.89544 -0.00014 -0.00196 -0.01148 -0.01342 1.88201 A59 1.89194 0.00005 0.00028 0.00430 0.00462 1.89655 A60 1.97127 -0.00029 0.00047 -0.00412 -0.00361 1.96766 A61 1.93233 0.00004 0.00026 0.00242 0.00272 1.93506 A62 1.93041 0.00005 -0.00166 -0.00230 -0.00399 1.92642 A63 1.79732 0.00020 0.00066 0.00053 0.00107 1.79839 A64 1.92662 -0.00007 0.00080 0.00179 0.00261 1.92923 A65 1.90095 0.00008 -0.00038 0.00215 0.00181 1.90276 A66 2.06898 -0.00005 -0.00173 -0.00577 -0.00836 2.06062 A67 2.17586 -0.00016 0.00067 0.00294 0.00272 2.17858 A68 2.03732 0.00026 0.00073 0.00028 0.00061 2.03793 A69 2.04306 -0.00009 0.00041 -0.00074 -0.00024 2.04282 A70 2.08149 0.00030 0.00096 0.00280 0.00385 2.08534 A71 2.15863 -0.00021 -0.00137 -0.00206 -0.00360 2.15502 A72 2.11855 -0.00020 -0.00024 -0.00219 -0.00233 2.11622 A73 2.02404 -0.00006 0.00159 0.00056 0.00209 2.02613 A74 2.14026 0.00025 -0.00134 0.00160 0.00021 2.14048 A75 2.02819 -0.00013 0.00019 0.00056 0.00059 2.02878 A76 2.13599 0.00012 0.00007 0.00064 0.00079 2.13677 A77 2.11866 -0.00000 -0.00027 -0.00117 -0.00137 2.11729 D1 2.92044 0.00048 0.01286 0.04421 0.05707 2.97751 D2 1.02976 0.00075 0.01009 0.04351 0.05360 1.08336 D3 -1.26196 0.00061 0.01279 0.04531 0.05810 -1.20385 D4 -1.06823 -0.00132 -0.01872 -0.08220 -0.10091 -1.16915 D5 0.76930 -0.00133 -0.01604 -0.08154 -0.09758 0.67172 D6 3.05404 -0.00156 -0.01924 -0.08609 -0.10533 2.94872 D7 2.95758 0.00006 0.00602 0.01976 0.02578 2.98336 D8 1.11779 0.00039 0.00396 0.02122 0.02517 1.14296 D9 -1.07517 0.00048 0.00557 0.02327 0.02883 -1.04633 D10 -0.92874 -0.00106 -0.00984 -0.04994 -0.05980 -0.98854 D11 0.90515 -0.00086 -0.00693 -0.04621 -0.05313 0.85202 D12 3.12338 -0.00087 -0.00953 -0.04860 -0.05813 3.06525 D13 2.81514 0.00046 0.00828 0.02842 0.03671 2.85185 D14 0.93626 0.00029 0.00569 0.02450 0.03018 0.96644 D15 -1.33294 0.00033 0.00856 0.02782 0.03638 -1.29656 D16 1.10291 0.00070 0.00821 0.04123 0.04943 1.15234 D17 2.94110 0.00071 0.01171 0.04428 0.05601 2.99711 D18 -1.04893 0.00065 0.00966 0.04191 0.05157 -0.99736 D19 3.04034 0.00025 0.00401 0.01636 0.02036 3.06070 D20 1.13858 0.00022 0.00269 0.01489 0.01758 1.15616 D21 -1.09254 0.00027 0.00432 0.01788 0.02220 -1.07034 D22 -0.89575 0.00008 0.00163 0.01008 0.01171 -0.88404 D23 0.91039 0.00029 0.00461 0.01386 0.01846 0.92885 D24 -3.08797 0.00015 0.00223 0.01196 0.01419 -3.07377 D25 -2.92811 0.00100 0.01555 0.06511 0.08067 -2.84744 D26 1.54216 0.00104 0.01388 0.06610 0.07998 1.62213 D27 -0.70280 0.00103 0.01480 0.06369 0.07848 -0.62432 D28 -2.86498 0.00025 0.00299 0.01385 0.01682 -2.84817 D29 1.32752 -0.00038 0.01007 0.01710 0.02717 1.35469 D30 -0.76399 -0.00010 0.00964 0.01825 0.02792 -0.73607 D31 1.04715 -0.00061 -0.01890 -0.09542 -0.11429 0.93286 D32 3.07656 -0.00049 -0.01758 -0.09133 -0.10895 2.96761 D33 -1.09807 -0.00030 -0.01733 -0.08329 -0.10060 -1.19867 D34 -1.27877 -0.00016 -0.01659 -0.07081 -0.08746 -1.36623 D35 2.99925 -0.00026 -0.01787 -0.07051 -0.08832 2.91093 D36 0.89041 -0.00043 -0.01646 -0.07329 -0.08974 0.80066 D37 -2.89007 0.00013 0.01003 0.02669 0.03676 -2.85330 D38 -0.72963 0.00007 0.00636 0.01601 0.02242 -0.70721 D39 1.34206 -0.00005 0.00575 0.01732 0.02309 1.36515 D40 2.78867 0.00013 -0.01714 -0.02832 -0.04548 2.74318 D41 0.64319 -0.00018 -0.00800 -0.02261 -0.03065 0.61254 D42 -1.38635 -0.00022 -0.01004 -0.02483 -0.03488 -1.42124 D43 0.00537 0.00020 0.00358 0.01069 0.01427 0.01964 D44 -3.13111 0.00008 0.00361 0.01013 0.01374 -3.11738 D45 -3.14088 -0.00000 -0.00240 -0.01404 -0.01644 3.12587 D46 0.00583 -0.00012 -0.00238 -0.01460 -0.01697 -0.01115 D47 -2.17303 -0.00114 -0.04592 -0.21158 -0.25750 -2.43053 D48 2.06446 -0.00101 -0.04453 -0.20681 -0.25135 1.81311 D49 -0.05878 -0.00084 -0.04389 -0.20166 -0.24550 -0.30429 D50 0.83692 -0.00063 -0.02916 -0.14433 -0.17352 0.66340 D51 -1.20877 -0.00049 -0.02777 -0.13956 -0.16736 -1.37613 D52 2.95117 -0.00032 -0.02713 -0.13441 -0.16152 2.78965 D53 -0.08372 0.00072 -0.00332 -0.03345 -0.03666 -0.12038 D54 3.10435 -0.00057 0.00552 0.02380 0.02918 3.13353 D55 -3.09230 0.00023 -0.02036 -0.10130 -0.12150 3.06938 D56 0.09577 -0.00107 -0.01153 -0.04406 -0.05566 0.04011 D57 -3.08151 0.00005 -0.00911 -0.03205 -0.04122 -3.12273 D58 0.03310 -0.00005 -0.00890 -0.03343 -0.04238 -0.00928 D59 -0.07447 0.00054 0.00802 0.03643 0.04452 -0.02996 D60 3.04014 0.00044 0.00823 0.03505 0.04336 3.08349 D61 3.13007 -0.00046 0.01671 0.08415 0.10102 -3.05210 D62 -0.06117 0.00094 0.00723 0.02274 0.02990 -0.03128 D63 -3.12965 -0.00040 0.00038 0.00551 0.00595 -3.12370 D64 0.00658 -0.00027 0.00036 0.00611 0.00653 0.01311 D65 1.27019 -0.00050 0.07462 -0.05023 0.02445 1.29464 D66 -2.94486 -0.00051 0.06972 -0.04757 0.02216 -2.92270 D67 -0.83899 -0.00039 0.06953 -0.05131 0.01822 -0.82077 D68 -2.93929 -0.00015 0.06881 -0.05262 0.01623 -2.92306 D69 -0.87115 -0.00017 0.06392 -0.04996 0.01394 -0.85722 D70 1.23472 -0.00005 0.06373 -0.05370 0.01000 1.24472 D71 -0.82828 -0.00023 0.06795 -0.05441 0.01356 -0.81472 D72 1.23985 -0.00024 0.06305 -0.05175 0.01127 1.25112 D73 -2.93746 -0.00012 0.06286 -0.05549 0.00733 -2.93013 D74 2.62420 -0.00004 -0.00164 -0.00027 -0.00193 2.62227 D75 0.51662 -0.00007 -0.00201 -0.00202 -0.00404 0.51258 D76 -1.49042 -0.00018 -0.00192 -0.00378 -0.00570 -1.49612 D77 -1.57432 0.00015 -0.00409 -0.00546 -0.00957 -1.58389 D78 2.60129 0.00011 -0.00446 -0.00721 -0.01169 2.58960 D79 0.59424 0.00000 -0.00438 -0.00897 -0.01334 0.58090 D80 0.52021 -0.00005 -0.00205 -0.00712 -0.00915 0.51105 D81 -1.58737 -0.00009 -0.00242 -0.00887 -0.01127 -1.59864 D82 2.68877 -0.00019 -0.00233 -0.01063 -0.01292 2.67585 D83 -2.37485 0.00026 0.00527 0.01966 0.02494 -2.34991 D84 -0.28996 0.00030 0.00622 0.02081 0.02703 -0.26292 D85 1.73708 0.00047 0.00649 0.02435 0.03085 1.76793 D86 1.81811 -0.00060 0.01263 0.01487 0.02751 1.84562 D87 -2.38018 -0.00056 0.01358 0.01601 0.02960 -2.35058 D88 -0.35314 -0.00039 0.01385 0.01956 0.03341 -0.31973 D89 -0.31353 -0.00012 0.00921 0.01868 0.02786 -0.28567 D90 1.77137 -0.00009 0.01016 0.01982 0.02995 1.80132 D91 -2.48478 0.00009 0.01043 0.02337 0.03377 -2.45101 D92 -0.15976 -0.00007 -0.00278 -0.01587 -0.01865 -0.17841 D93 -2.27143 0.00013 -0.00384 -0.01252 -0.01636 -2.28779 D94 1.96647 0.00007 -0.00493 -0.01577 -0.02068 1.94578 D95 1.97821 -0.00027 -0.00143 -0.01416 -0.01559 1.96261 D96 -0.13346 -0.00007 -0.00249 -0.01081 -0.01331 -0.14677 D97 -2.17875 -0.00013 -0.00357 -0.01407 -0.01763 -2.19638 D98 -2.29543 -0.00030 -0.00312 -0.02369 -0.02682 -2.32225 D99 1.87609 -0.00010 -0.00419 -0.02034 -0.02454 1.85155 D100 -0.16920 -0.00016 -0.00527 -0.02359 -0.02886 -0.19806 D101 -3.12868 -0.00020 -0.00429 -0.01459 -0.01884 3.13566 D102 0.04096 -0.00001 -0.00368 -0.01546 -0.01912 0.02184 D103 0.01839 -0.00033 -0.00427 -0.01519 -0.01942 -0.00104 D104 -3.09516 -0.00014 -0.00366 -0.01607 -0.01970 -3.11486 D105 0.01721 0.00015 -0.00022 -0.00709 -0.00728 0.00992 D106 3.13105 -0.00003 -0.00082 -0.00619 -0.00698 3.12408 D107 -3.09558 0.00026 -0.00049 -0.00559 -0.00607 -3.10165 D108 0.01827 0.00008 -0.00109 -0.00469 -0.00576 0.01250 Item Value Threshold Converged? Maximum Force 0.002380 0.002500 YES RMS Force 0.000541 0.001667 YES Maximum Displacement 1.150080 0.010000 NO RMS Displacement 0.178594 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.982891 0.000000 3 P 2.975170 4.911301 0.000000 4 O 1.613097 1.632424 3.417553 0.000000 5 O 1.628182 4.128398 1.634519 2.509339 0.000000 6 O 3.350118 1.592098 5.149609 2.503254 4.586951 7 O 1.600381 3.386581 3.280613 2.488468 2.568294 8 O 3.373838 1.618783 5.944256 2.576265 4.798505 9 O 4.101590 6.168406 1.607924 4.602909 2.486930 10 O 3.381729 4.234014 1.614663 3.009336 2.491038 11 O 8.357878 7.393221 10.049724 8.249346 9.657000 12 O 7.527750 5.972151 8.875076 6.995298 8.692343 13 O 4.867853 4.262870 6.968328 4.888490 6.289596 14 O 1.469356 3.673150 4.141979 2.618113 2.553584 15 O 4.141150 1.471003 5.480520 2.558419 4.944935 16 O 3.616306 5.584143 1.468805 4.254719 2.645368 17 O 7.801424 8.112988 9.447838 8.368629 8.955660 18 N 8.768418 9.422857 11.160066 9.600799 10.080227 19 N 6.481725 6.413700 8.667504 6.880101 7.887054 20 N 7.971640 8.498063 10.072240 8.711320 9.245899 21 C 4.645000 2.639646 6.564031 3.872592 5.985595 22 C 6.118156 5.676892 8.069485 6.269041 7.475962 23 C 5.180305 3.899813 6.954897 4.791736 6.491191 24 C 7.202073 6.151382 9.131581 7.056946 8.591421 25 C 6.720400 5.186567 8.478235 6.263002 8.048512 26 C 7.348226 7.661159 9.313383 7.947602 8.620466 27 C 7.844661 8.315516 10.216086 8.572295 9.206424 28 C 6.341796 6.195461 8.855280 6.724255 7.856023 29 C 7.059791 7.216766 9.648021 7.619284 8.538588 30 H 2.175652 4.343295 3.448259 3.376208 2.817300 31 H 3.584868 2.180904 6.122459 2.815972 4.868400 32 H 4.164947 6.068063 2.180306 4.514668 2.598039 33 H 4.207453 4.803873 2.165568 3.773236 3.357922 34 H 8.677020 7.975225 10.425519 8.730337 9.982055 35 H 7.592831 5.746311 8.825112 6.867099 8.702490 36 H 9.406914 10.208958 11.648527 10.314986 10.641145 37 H 8.944623 9.566646 11.468816 9.760970 10.282458 38 H 5.408167 3.018870 7.034530 4.395003 6.616132 39 H 4.846529 2.788314 7.125494 4.128304 6.322614 40 H 6.317306 6.154124 7.925014 6.569294 7.516153 41 H 5.157069 4.158401 6.484704 4.813185 6.266467 42 H 7.555525 6.386039 9.736582 7.392810 9.041486 43 H 7.066272 5.162493 8.989681 6.445647 8.459076 44 H 5.884913 5.362874 8.513031 6.059860 7.467122 45 H 7.239804 7.346591 9.981459 7.771398 8.744723 6 7 8 9 10 6 O 0.000000 7 O 2.952989 0.000000 8 O 2.486848 3.929335 0.000000 9 O 6.630214 4.707051 7.091350 0.000000 10 O 4.646308 3.788815 5.543828 2.584566 0.000000 11 O 5.933225 7.141628 7.374041 11.631687 9.967871 12 O 4.527692 6.440532 6.391517 10.477488 8.431795 13 O 2.939064 3.841828 4.149410 8.485673 6.991764 14 O 4.210088 2.649828 3.394787 4.938444 4.681309 15 O 2.641064 4.658629 2.631545 6.598007 4.409382 16 O 5.401364 3.247718 6.628560 2.577609 2.632214 17 O 6.750309 6.455049 7.934282 10.868361 9.929002 18 N 8.646980 8.070970 8.488643 12.292098 11.842386 19 N 5.229857 5.420008 5.950233 10.098828 8.981467 20 N 7.421781 6.934022 7.901760 11.360539 10.680220 21 C 1.444403 4.106560 2.975641 8.064752 6.049412 22 C 4.296052 4.939724 5.524815 9.593077 8.193557 23 C 2.404668 4.201798 4.176223 8.527101 6.676487 24 C 4.771674 6.121360 6.010692 10.694471 9.027595 25 C 3.800134 5.745531 5.316497 10.059696 8.128219 26 C 6.436471 6.165645 7.262470 10.698637 9.803975 27 C 7.431829 7.037218 7.488272 11.446228 10.800776 28 C 5.282309 5.579278 5.406295 10.210659 9.148734 29 C 6.457459 6.421029 6.256763 10.898993 10.082068 30 H 3.845808 0.971757 4.754101 4.752984 4.302002 31 H 3.365479 4.469675 0.970496 7.091466 5.720584 32 H 6.755131 5.061736 6.917962 0.971377 2.746846 33 H 5.028067 4.348776 6.231726 3.038215 0.970762 34 H 6.531287 7.427341 7.848937 11.981233 10.479045 35 H 4.415802 6.626557 6.299975 10.408527 8.211431 36 H 9.366595 8.623115 9.352861 12.760912 12.409443 37 H 8.935410 8.414081 8.494030 12.543367 12.135093 38 H 2.069597 4.935364 3.592126 8.522533 6.294373 39 H 2.090405 4.530118 2.505261 8.553876 6.669778 40 H 4.678101 4.949835 6.221853 9.457172 8.132815 41 H 2.568412 3.987189 4.772543 8.087861 6.215262 42 H 5.180319 6.638300 5.980830 11.264023 9.624132 43 H 4.004009 6.300063 5.129250 10.537834 8.520758 44 H 4.563134 5.287169 4.485167 9.876571 8.651322 45 H 6.799558 6.829360 6.191488 11.156818 10.392964 11 12 13 14 15 11 O 0.000000 12 O 2.574788 0.000000 13 O 3.574087 3.520428 0.000000 14 O 8.818380 8.294870 5.254320 0.000000 15 O 8.248215 6.483850 5.454918 4.876146 0.000000 16 O 9.540428 8.515629 6.745797 4.817218 6.295226 17 O 3.476527 5.379319 3.968571 8.011469 9.360485 18 N 6.818058 8.717154 6.120561 8.171945 10.795823 19 N 3.292046 4.738725 2.335402 6.511408 7.678738 20 N 4.933727 6.896489 4.638286 7.755010 9.852048 21 C 4.859886 3.445155 2.390865 5.288086 3.405440 22 C 2.475763 3.374625 1.424144 6.451813 6.824617 23 C 3.530464 2.476007 1.425322 5.839276 4.806013 24 C 1.405491 2.444087 2.356507 7.584101 7.068334 25 C 2.442350 1.412730 2.397193 7.299069 5.887066 26 C 3.768879 5.619250 3.578720 7.363671 8.964089 27 C 5.562216 7.379089 4.805979 7.411044 9.673431 28 C 4.242088 5.478069 2.721220 6.103946 7.473150 29 C 5.317070 6.792457 4.030435 6.578782 8.529738 30 H 7.353637 6.919089 4.198456 2.932526 5.626968 31 H 8.307928 7.343192 5.069090 3.359732 2.875538 32 H 12.043953 10.832975 8.786166 4.852490 6.385258 33 H 10.080690 8.421235 7.342111 5.569391 4.849224 34 H 0.971493 3.521635 3.905161 9.037744 8.933679 35 H 3.509565 0.969552 4.045578 8.432416 6.045882 36 H 7.211606 9.239914 6.770696 8.854617 11.601231 37 H 7.486432 9.283421 6.574878 8.205024 10.919038 38 H 5.147529 3.261156 3.330470 6.155506 3.304381 39 H 5.082163 4.045422 2.552827 5.194454 3.599142 40 H 2.557679 3.464150 2.104120 6.797517 7.292580 41 H 3.797959 2.472872 2.079188 6.036320 4.999156 42 H 2.078038 3.244067 2.800878 7.755081 7.294633 43 H 3.106786 2.070895 3.004847 7.545893 5.711021 44 H 4.390016 5.162828 2.376903 5.662643 6.577061 45 H 6.179658 7.506520 4.683403 6.572377 8.623463 16 17 18 19 20 16 O 0.000000 17 O 8.713808 0.000000 18 N 10.827602 4.570798 0.000000 19 N 8.274219 2.292612 4.056013 0.000000 20 N 9.544259 2.290112 2.281403 2.393966 0.000000 21 C 6.701444 6.265399 8.249509 4.627905 6.975822 22 C 7.653534 2.731584 5.506431 1.451120 3.715840 23 C 6.775009 4.893668 7.472386 3.551013 5.904841 24 C 8.780066 3.600684 6.334157 2.524445 4.645533 25 C 8.245685 4.882145 7.637381 3.708978 6.013072 26 C 8.738284 1.221180 3.549053 1.449053 1.361683 27 C 9.864168 3.472222 1.354355 2.701710 1.320618 28 C 8.666967 3.530456 3.612278 1.361598 2.766994 29 C 9.474138 4.032260 2.410452 2.369585 2.428519 30 H 3.132626 6.201441 7.768152 5.415922 6.634091 31 H 6.975642 8.768367 8.974254 6.750134 8.581035 32 H 3.414704 11.395873 12.584488 10.455553 11.772610 33 H 2.750702 10.162950 12.401288 9.364905 11.099375 34 H 9.857533 2.809558 6.147388 2.998792 4.226309 35 H 8.564723 6.309973 9.525110 5.539612 7.772305 36 H 11.213380 4.644216 1.007234 4.614513 2.450304 37 H 11.251312 5.482462 1.004743 4.673947 3.210176 38 H 7.206051 7.023606 9.215900 5.503761 7.886972 39 H 7.378981 6.427512 7.810861 4.502894 6.796807 40 H 7.320866 2.262091 5.894247 2.057204 3.846511 41 H 6.142890 4.966483 8.044303 4.076960 6.294365 42 H 9.498910 4.054510 5.950548 2.593628 4.583217 43 H 8.913305 5.718576 7.968156 4.276282 6.575961 44 H 8.475609 4.369149 4.539021 2.078129 3.846118 45 H 9.948837 5.112980 2.695307 3.354204 3.403430 21 22 23 24 25 21 C 0.000000 22 C 3.589814 0.000000 23 C 1.512104 2.281553 0.000000 24 C 3.664678 1.547822 2.436994 0.000000 25 C 2.558276 2.438112 1.559408 1.553659 0.000000 26 C 5.943166 2.495322 4.737571 3.499983 4.827423 27 C 6.983962 4.152308 6.141869 5.018681 6.306205 28 C 4.685836 2.437411 3.992218 3.232193 4.230480 29 C 5.956403 3.693331 5.338600 4.465687 5.560832 30 H 4.884945 5.096530 4.754465 6.422842 6.244496 31 H 3.923325 6.428350 5.146516 6.932027 6.263620 32 H 8.198484 9.972621 8.813269 11.030931 10.347978 33 H 6.358007 8.473051 6.897202 9.240353 8.280076 34 H 5.535577 2.588135 4.170705 1.934175 3.271517 35 H 3.352652 4.163631 2.780551 3.269916 1.943437 36 H 8.995328 6.037771 8.114595 6.888257 8.254147 37 H 8.550980 6.111855 7.925246 6.888662 8.119315 38 H 1.096072 4.352476 2.145739 4.107983 2.714048 39 H 1.094686 3.733700 2.152823 3.757506 2.902529 40 H 4.159355 1.095023 2.716463 2.171388 2.935254 41 H 2.158928 2.716988 1.099588 3.023258 2.162230 42 H 3.981138 2.157969 3.062528 1.102648 2.173980 43 H 2.585353 3.219190 2.201357 2.176809 1.100212 44 H 3.895561 2.580464 3.487293 3.150319 3.801567 45 H 6.328574 4.566311 5.941091 5.233408 6.197823 26 27 28 29 30 26 C 0.000000 27 C 2.335877 0.000000 28 C 2.448180 2.372494 0.000000 29 C 2.816325 1.435916 1.357594 0.000000 30 H 5.950193 6.806353 5.651414 6.367625 0.000000 31 H 8.038984 8.068455 6.094963 6.811926 5.257760 32 H 11.143321 11.759725 10.453688 11.120411 5.218390 33 H 10.147382 11.315551 9.647828 10.643338 4.823043 34 H 3.152853 4.953703 4.023813 4.923347 7.527937 35 H 6.506516 8.185769 6.163090 7.497692 7.206238 36 H 3.810775 2.035713 4.405658 3.318361 8.233509 37 H 4.394521 2.071639 3.964107 2.626106 8.154969 38 H 6.799925 7.935759 5.618125 6.908307 5.756892 39 H 5.914052 6.609633 4.254976 5.435927 5.285163 40 H 2.501674 4.573455 3.289391 4.407429 4.979028 41 H 5.041267 6.707364 4.747551 6.069278 4.486208 42 H 3.676973 4.706547 2.875046 3.995417 6.965121 43 H 5.510604 6.685795 4.498933 5.774269 6.889589 44 H 3.402392 3.386239 1.081462 2.143920 5.537168 45 H 3.896422 2.212280 2.129805 1.080742 6.827932 31 32 33 34 35 31 H 0.000000 32 H 6.792709 0.000000 33 H 6.484158 3.339429 0.000000 34 H 8.760944 12.418986 10.626090 0.000000 35 H 7.221314 10.717631 8.157835 4.468390 0.000000 36 H 9.859017 13.107609 12.935676 6.455660 10.091205 37 H 8.888516 12.766084 12.751545 6.873268 10.043413 38 H 4.457536 8.631609 6.490080 5.944682 2.867834 39 H 3.410414 8.603269 7.091993 5.680529 4.018137 40 H 7.136702 9.933799 8.321792 2.588302 4.304903 41 H 5.728881 8.466850 6.310751 4.442019 2.741048 42 H 6.839066 11.530539 9.915235 2.371980 3.940584 43 H 6.020581 10.735465 8.719142 3.917033 2.229946 44 H 5.178575 10.043755 9.174849 4.400812 5.715378 45 H 6.618046 11.292172 11.023131 5.847086 8.137703 36 37 38 39 40 36 H 0.000000 37 H 1.737868 0.000000 38 H 9.957556 9.522772 0.000000 39 H 8.632221 8.002617 1.789947 0.000000 40 H 6.273158 6.615523 4.853028 4.526239 0.000000 41 H 8.597283 8.579470 2.565597 3.060957 2.708164 42 H 6.592141 6.391573 4.442394 3.765077 3.026378 43 H 8.665632 8.340159 2.542190 2.624263 3.908708 44 H 5.396330 4.738691 4.813461 3.310615 3.593529 45 H 3.697057 2.486892 7.272841 5.655142 5.367360 41 42 43 44 45 41 H 0.000000 42 H 3.873300 0.000000 43 H 3.001796 2.274462 0.000000 44 H 4.394124 2.700909 3.879650 0.000000 45 H 6.758005 4.627615 6.254263 2.502611 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.696679 -1.137196 0.653736 2 15 0 2.055818 1.631178 1.560951 3 15 0 4.867423 -1.118750 -1.380758 4 8 0 2.993382 0.400664 1.039784 5 8 0 4.116357 -1.584858 -0.005879 6 8 0 0.959486 1.716903 0.409655 7 8 0 1.689913 -0.968173 -0.578772 8 8 0 1.194662 1.007400 2.781513 9 8 0 6.252489 -1.922140 -1.233885 10 8 0 5.186378 0.422646 -1.020893 11 8 0 -4.590951 2.269805 -1.612744 12 8 0 -2.518187 3.797277 -1.609708 13 8 0 -1.743246 0.697269 -0.132268 14 8 0 2.330128 -2.026034 1.764867 15 8 0 2.868290 2.819300 1.864443 16 8 0 4.163196 -1.380324 -2.642912 17 8 0 -4.539130 -1.145045 -2.262636 18 7 0 -5.629238 -3.814321 1.284028 19 7 0 -3.702714 -0.571219 -0.206621 20 7 0 -5.069177 -2.514111 -0.504989 21 6 0 -0.278614 2.429692 0.622581 22 6 0 -3.002558 0.561452 -0.783324 23 6 0 -1.272722 2.007980 -0.435892 24 6 0 -3.704178 1.925757 -0.578012 25 6 0 -2.525786 2.934558 -0.491020 26 6 0 -4.435109 -1.458982 -1.087092 27 6 0 -4.983529 -2.728765 0.795249 28 6 0 -3.619095 -0.816963 1.130005 29 6 0 -4.246665 -1.882159 1.690874 30 1 0 1.504941 -1.803082 -1.040319 31 1 0 1.750451 0.766992 3.539910 32 1 0 6.680340 -1.789182 -0.372004 33 1 0 5.398817 0.934602 -1.817855 34 1 0 -5.210189 1.529746 -1.725244 35 1 0 -1.913078 4.529801 -1.416622 36 1 0 -6.123214 -4.408169 0.637612 37 1 0 -5.604130 -4.057335 2.258616 38 1 0 -0.077776 3.503516 0.533474 39 1 0 -0.670789 2.211437 1.621030 40 1 0 -2.903261 0.363395 -1.855699 41 1 0 -0.805401 2.022575 -1.431127 42 1 0 -4.217653 1.897975 0.397388 43 1 0 -2.618199 3.514504 0.439351 44 1 0 -3.006484 -0.133382 1.701830 45 1 0 -4.167855 -2.087253 2.749046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1915358 0.0687183 0.0614821 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3736.0214506491 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.24907572 A.U. after 14 cycles Convg = 0.8682D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006091849 RMS 0.001102058 Step number 9 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.08D+00 RLast= 6.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.31068 0.00030 0.00309 0.00376 0.00985 Eigenvalues --- 0.01342 0.01410 0.01950 0.02370 0.02559 Eigenvalues --- 0.02584 0.02611 0.02647 0.02876 0.02908 Eigenvalues --- 0.03127 0.03242 0.03258 0.03746 0.04283 Eigenvalues --- 0.04341 0.05018 0.05201 0.05283 0.05309 Eigenvalues --- 0.05322 0.05385 0.05426 0.05442 0.05449 Eigenvalues --- 0.05464 0.05495 0.05533 0.05626 0.05795 Eigenvalues --- 0.05894 0.06029 0.06130 0.07776 0.08394 Eigenvalues --- 0.10253 0.11599 0.12547 0.13396 0.13571 Eigenvalues --- 0.13794 0.13826 0.13981 0.14716 0.14770 Eigenvalues --- 0.15028 0.15273 0.15629 0.15992 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16036 0.16146 0.16191 0.16350 0.17313 Eigenvalues --- 0.18298 0.19902 0.20151 0.21306 0.21513 Eigenvalues --- 0.21623 0.21912 0.21971 0.22082 0.22194 Eigenvalues --- 0.22496 0.24087 0.24326 0.24746 0.25004 Eigenvalues --- 0.25007 0.25014 0.25361 0.25512 0.27114 Eigenvalues --- 0.27610 0.28156 0.33712 0.33980 0.34213 Eigenvalues --- 0.34279 0.34367 0.34673 0.37468 0.38403 Eigenvalues --- 0.38561 0.41335 0.41614 0.43047 0.48328 Eigenvalues --- 0.48732 0.49585 0.51129 0.51375 0.52218 Eigenvalues --- 0.54927 0.56244 0.59027 0.61065 0.61546 Eigenvalues --- 0.62159 0.67649 0.71720 0.76367 0.77006 Eigenvalues --- 0.77194 0.77248 0.89481 0.92087 0.92984 Eigenvalues --- 0.93586 0.94832 0.96519 0.97603 0.98373 Eigenvalues --- 1.00031 1.00133 1.00392 1.017441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.310677 Eigenvector: 1 R1 -0.09045 R2 -0.05179 R3 0.01160 R4 -0.01260 R5 -0.03760 R6 -0.03531 R7 0.02951 R8 -0.01458 R9 -0.02090 R10 0.01791 R11 0.00515 R12 -0.02959 R13 -0.02591 R14 -0.07728 R15 -0.08765 R16 -0.07372 R17 -0.09739 R18 0.06502 R19 -0.01878 R20 0.05675 R21 0.01292 R22 0.05284 R23 -0.02654 R24 -0.14070 R25 -0.09737 R26 -0.09680 R27 -0.08967 R28 -0.11946 R29 0.00382 R30 -0.04016 R31 -0.11711 R32 -0.02173 R33 -0.00569 R34 -0.00330 R35 0.00203 R36 0.04283 R37 0.00689 R38 -0.02276 R39 -0.00042 R40 -0.08338 R41 0.01263 R42 -0.00295 R43 -0.06881 R44 -0.02137 R45 -0.08949 R46 -0.10366 A1 0.01886 A2 0.02390 A3 0.01903 A4 0.04495 A5 -0.02205 A6 -0.06737 A7 0.04320 A8 0.02188 A9 0.00048 A10 0.04870 A11 -0.03707 A12 -0.05787 A13 0.00933 A14 0.01356 A15 -0.01649 A16 0.01821 A17 0.01631 A18 -0.03386 A19 -0.24376 A20 -0.24442 A21 -0.23021 A22 -0.06821 A23 -0.02467 A24 0.04079 A25 0.02195 A26 0.00845 A27 -0.00883 A28 -0.02310 A29 0.01468 A30 -0.01369 A31 -0.00161 A32 0.24755 A33 -0.24304 A34 -0.00495 A35 0.08273 A36 0.08675 A37 -0.04022 A38 -0.01400 A39 -0.05875 A40 0.00471 A41 0.02065 A42 -0.00601 A43 -0.04414 A44 0.00916 A45 -0.02777 A46 0.00586 A47 0.06217 A48 0.03098 A49 0.00564 A50 -0.00038 A51 -0.11673 A52 0.04837 A53 0.03108 A54 0.06559 A55 -0.04937 A56 -0.01983 A57 0.00919 A58 -0.01329 A59 0.00901 A60 0.04210 A61 -0.02567 A62 -0.01343 A63 0.01091 A64 -0.01897 A65 0.00555 A66 0.04941 A67 -0.03267 A68 -0.05822 A69 0.01906 A70 0.00810 A71 -0.02731 A72 0.02705 A73 0.02259 A74 -0.04863 A75 -0.02562 A76 0.01447 A77 0.01237 D1 0.04396 D2 -0.01570 D3 0.03979 D4 0.00013 D5 0.04518 D6 -0.02259 D7 0.04498 D8 0.00360 D9 0.04357 D10 -0.02127 D11 0.05179 D12 -0.00464 D13 0.00573 D14 -0.04364 D15 0.01827 D16 -0.00669 D17 0.06211 D18 0.01308 D19 0.02466 D20 -0.00015 D21 0.04274 D22 0.00412 D23 0.02670 D24 0.00924 D25 0.05124 D26 0.03174 D27 0.01985 D28 -0.00903 D29 0.03520 D30 0.04288 D31 0.08145 D32 0.10209 D33 0.06575 D34 -0.00340 D35 -0.02649 D36 -0.00755 D37 0.02195 D38 -0.03942 D39 0.01304 D40 -0.07241 D41 0.04680 D42 0.00698 D43 -0.01007 D44 0.02578 D45 -0.03027 D46 0.00558 D47 0.07650 D48 0.15307 D49 0.08751 D50 0.06595 D51 0.14252 D52 0.07695 D53 -0.19294 D54 0.19218 D55 -0.17563 D56 0.20949 D57 -0.09416 D58 -0.05575 D59 -0.09820 D60 -0.05979 D61 0.22283 D62 -0.18559 D63 0.09241 D64 0.05510 D65 0.06645 D66 0.02204 D67 0.01657 D68 0.03489 D69 -0.00952 D70 -0.01499 D71 0.02569 D72 -0.01872 D73 -0.02419 D74 0.01717 D75 0.03558 D76 0.02664 D77 -0.03532 D78 -0.01691 D79 -0.02585 D80 -0.00086 D81 0.01754 D82 0.00861 D83 -0.01983 D84 -0.02260 D85 -0.01880 D86 0.00666 D87 0.00388 D88 0.00768 D89 -0.00140 D90 -0.00418 D91 -0.00037 D92 -0.03278 D93 -0.07605 D94 -0.06231 D95 0.02504 D96 -0.01823 D97 -0.00449 D98 0.01816 D99 -0.02511 D100 -0.01137 D101 0.02767 D102 -0.02215 D103 0.06582 D104 0.01600 D105 -0.03845 D106 0.01082 D107 -0.08068 D108 -0.03142 Cosine: 0.464 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02733 -0.02733 Cosine: 1.000 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.19754668 RMS(Int)= 0.02287918 Iteration 2 RMS(Cart)= 0.06771692 RMS(Int)= 0.00238087 Iteration 3 RMS(Cart)= 0.00452256 RMS(Int)= 0.00042922 Iteration 4 RMS(Cart)= 0.00001869 RMS(Int)= 0.00042914 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04831 0.00092 -0.00003 -0.00628 -0.00631 3.04200 R2 3.07682 0.00027 0.00000 -0.00021 -0.00020 3.07662 R3 3.02428 -0.00098 0.00003 0.00585 0.00588 3.03017 R4 2.77668 0.00007 -0.00000 -0.00093 -0.00094 2.77574 R5 3.08483 0.00022 0.00002 0.00281 0.00283 3.08766 R6 3.00863 0.00029 0.00000 0.00009 0.00009 3.00872 R7 3.05906 -0.00265 0.00003 0.00492 0.00495 3.06401 R8 2.77979 0.00035 -0.00001 -0.00103 -0.00104 2.77876 R9 3.08879 -0.00005 0.00003 0.00578 0.00581 3.09460 R10 3.03854 -0.00290 0.00001 0.00003 0.00003 3.03857 R11 3.05127 -0.00235 0.00001 0.00098 0.00100 3.05227 R12 2.77564 0.00097 -0.00001 -0.00133 -0.00134 2.77430 R13 2.72953 0.00140 0.00003 0.00675 0.00678 2.73631 R14 1.83636 0.00124 -0.00003 -0.00624 -0.00627 1.83008 R15 1.83397 0.00153 -0.00003 -0.00736 -0.00740 1.82657 R16 1.83564 0.00107 -0.00003 -0.00673 -0.00676 1.82887 R17 1.83447 0.00157 -0.00004 -0.00863 -0.00867 1.82580 R18 2.65599 -0.00146 0.00000 0.00123 0.00123 2.65722 R19 1.83585 0.00054 0.00001 0.00202 0.00203 1.83788 R20 2.66967 -0.00097 0.00003 0.00663 0.00666 2.67633 R21 1.83219 -0.00018 0.00000 0.00019 0.00019 1.83238 R22 2.69124 -0.00090 -0.00001 -0.00156 -0.00152 2.68972 R23 2.69347 0.00159 0.00001 0.00278 0.00270 2.69617 R24 2.30770 0.00609 0.00001 0.00273 0.00274 2.31044 R25 2.55936 0.00203 -0.00004 -0.00817 -0.00821 2.55115 R26 1.90340 0.00197 -0.00004 -0.00801 -0.00805 1.89535 R27 1.89869 0.00188 -0.00003 -0.00712 -0.00716 1.89153 R28 2.74222 0.00278 0.00001 0.00186 0.00188 2.74410 R29 2.73831 -0.00174 -0.00006 -0.01433 -0.01388 2.72444 R30 2.57305 0.00012 -0.00004 -0.00822 -0.00798 2.56507 R31 2.57321 0.00148 -0.00009 -0.01876 -0.01862 2.55459 R32 2.49561 0.00103 0.00001 0.00323 0.00296 2.49857 R33 2.85746 0.00087 -0.00001 -0.00044 -0.00044 2.85702 R34 2.07128 0.00035 -0.00001 -0.00083 -0.00084 2.07044 R35 2.06866 -0.00061 -0.00000 -0.00107 -0.00108 2.06758 R36 2.92496 -0.00058 -0.00001 -0.00105 -0.00092 2.92404 R37 2.06929 -0.00033 0.00001 0.00168 0.00169 2.07098 R38 2.94685 0.00074 0.00001 0.00217 0.00206 2.94891 R39 2.07792 -0.00043 -0.00001 -0.00213 -0.00214 2.07578 R40 2.93599 0.00143 -0.00005 -0.01150 -0.01152 2.92447 R41 2.08370 0.00003 0.00001 0.00286 0.00287 2.08657 R42 2.07910 -0.00004 -0.00001 -0.00209 -0.00210 2.07700 R43 2.71349 0.00085 -0.00005 -0.01067 -0.01123 2.70226 R44 2.56548 0.00085 0.00002 0.00464 0.00444 2.56992 R45 2.04367 0.00133 -0.00005 -0.01051 -0.01056 2.03311 R46 2.04231 0.00176 -0.00004 -0.00972 -0.00976 2.03254 A1 1.77082 -0.00057 -0.00001 -0.00165 -0.00167 1.76916 A2 1.77147 -0.00018 0.00002 0.00484 0.00487 1.77634 A3 2.02819 0.00009 0.00003 0.00779 0.00783 2.03602 A4 1.83958 -0.00083 0.00002 0.00469 0.00471 1.84429 A5 1.93644 0.00047 -0.00000 -0.00088 -0.00089 1.93555 A6 2.08212 0.00071 -0.00006 -0.01307 -0.01313 2.06899 A7 1.77748 -0.00064 0.00003 0.00685 0.00684 1.78432 A8 1.82946 -0.00009 0.00003 0.00720 0.00719 1.83665 A9 1.93637 0.00001 -0.00001 -0.00198 -0.00198 1.93439 A10 1.77181 -0.00047 0.00003 0.00717 0.00715 1.77896 A11 2.07835 0.00033 -0.00002 -0.00556 -0.00558 2.07277 A12 2.03700 0.00066 -0.00004 -0.00996 -0.01000 2.02700 A13 1.74823 -0.00020 -0.00001 -0.00234 -0.00236 1.74587 A14 1.74723 -0.00000 0.00005 0.00993 0.00998 1.75722 A15 2.03948 0.00010 -0.00002 -0.00492 -0.00493 2.03455 A16 1.86132 -0.00018 0.00001 0.00313 0.00314 1.86446 A17 1.98506 -0.00005 0.00003 0.00634 0.00637 1.99143 A18 2.04455 0.00027 -0.00005 -0.01048 -0.01052 2.03403 A19 2.33146 0.00134 -0.00029 -0.06351 -0.06380 2.26766 A20 2.29565 0.00089 -0.00033 -0.07386 -0.07419 2.22145 A21 2.10624 0.00237 -0.00024 -0.05111 -0.05135 2.05490 A22 1.97663 0.00038 -0.00009 -0.02011 -0.02020 1.95643 A23 1.96061 0.00028 -0.00004 -0.00895 -0.00899 1.95161 A24 1.97368 -0.00025 0.00003 0.00876 0.00879 1.98247 A25 1.94304 -0.00057 -0.00001 -0.00233 -0.00235 1.94069 A26 1.87648 0.00007 0.00000 0.00062 0.00062 1.87710 A27 1.88288 0.00035 -0.00001 -0.00127 -0.00128 1.88160 A28 1.85691 0.00097 0.00006 0.01127 0.01101 1.86792 A29 2.06550 -0.00017 0.00002 0.00335 0.00300 2.06851 A30 2.13177 0.00017 -0.00002 -0.00369 -0.00407 2.12770 A31 2.08537 -0.00000 -0.00000 -0.00117 -0.00154 2.08384 A32 2.07213 -0.00396 -0.00000 0.00080 -0.00233 2.06979 A33 2.09598 0.00346 0.00002 -0.00038 -0.00344 2.09254 A34 2.11407 0.00053 0.00003 0.00508 0.00373 2.11780 A35 2.11372 -0.00125 0.00003 0.00729 0.00788 2.12159 A36 1.89939 -0.00007 0.00008 0.01929 0.01932 1.91871 A37 1.89064 0.00016 -0.00005 -0.01223 -0.01219 1.87845 A38 1.92107 -0.00021 0.00002 0.00311 0.00297 1.92404 A39 1.91430 0.00096 -0.00008 -0.01634 -0.01636 1.89794 A40 1.92552 -0.00066 0.00002 0.00314 0.00304 1.92856 A41 1.91253 -0.00016 0.00001 0.00273 0.00274 1.91528 A42 1.89590 0.00031 -0.00001 -0.00409 -0.00426 1.89164 A43 1.82981 0.00026 0.00002 -0.00048 -0.00064 1.82917 A44 1.96575 0.00010 0.00005 0.01247 0.01253 1.97828 A45 2.00047 0.00020 -0.00009 -0.02059 -0.02064 1.97983 A46 1.86688 -0.00014 0.00007 0.01414 0.01417 1.88105 A47 1.90756 -0.00071 -0.00003 -0.00163 -0.00165 1.90590 A48 1.90115 0.00078 0.00002 0.00893 0.00900 1.91015 A49 1.86363 -0.00087 0.00003 0.00441 0.00416 1.86779 A50 1.92336 -0.00022 -0.00000 -0.00104 -0.00104 1.92233 A51 1.96851 0.00153 -0.00012 -0.02651 -0.02644 1.94207 A52 1.92886 -0.00135 0.00005 0.01044 0.01036 1.93922 A53 1.87719 0.00013 0.00001 0.00357 0.00365 1.88084 A54 1.98680 -0.00108 0.00001 0.00412 0.00414 1.99094 A55 1.93994 0.00064 -0.00001 -0.00181 -0.00183 1.93812 A56 1.94293 0.00035 0.00003 0.00593 0.00591 1.94884 A57 1.80898 0.00015 0.00003 0.00637 0.00628 1.81527 A58 1.88201 0.00000 -0.00010 -0.02189 -0.02193 1.86008 A59 1.89655 -0.00007 0.00003 0.00697 0.00707 1.90362 A60 1.96766 -0.00083 -0.00003 -0.00511 -0.00501 1.96265 A61 1.93506 0.00042 0.00002 0.00481 0.00492 1.93997 A62 1.92642 0.00018 -0.00003 -0.00704 -0.00714 1.91928 A63 1.79839 0.00009 0.00001 0.00179 0.00148 1.79987 A64 1.92923 0.00017 0.00002 0.00427 0.00432 1.93355 A65 1.90276 -0.00002 0.00001 0.00227 0.00240 1.90516 A66 2.06062 -0.00091 -0.00006 -0.01410 -0.01689 2.04373 A67 2.17858 0.00043 0.00002 0.00222 -0.00070 2.17788 A68 2.03793 0.00105 0.00000 -0.00077 -0.00179 2.03614 A69 2.04282 -0.00033 -0.00000 0.00000 0.00018 2.04300 A70 2.08534 0.00028 0.00003 0.00653 0.00673 2.09207 A71 2.15502 0.00005 -0.00003 -0.00654 -0.00692 2.14810 A72 2.11622 -0.00053 -0.00002 -0.00311 -0.00271 2.11351 A73 2.02613 -0.00036 0.00002 0.00371 0.00351 2.02964 A74 2.14048 0.00088 0.00000 -0.00053 -0.00075 2.13973 A75 2.02878 0.00025 0.00000 0.00013 -0.00023 2.02855 A76 2.13677 -0.00004 0.00001 0.00197 0.00215 2.13892 A77 2.11729 -0.00023 -0.00001 -0.00201 -0.00184 2.11545 D1 2.97751 0.00006 0.00043 0.09135 0.09178 3.06929 D2 1.08336 0.00115 0.00040 0.08548 0.08589 1.16925 D3 -1.20385 0.00030 0.00044 0.09321 0.09364 -1.11021 D4 -1.16915 -0.00148 -0.00076 -0.15834 -0.15909 -1.32824 D5 0.67172 -0.00210 -0.00073 -0.15234 -0.15307 0.51865 D6 2.94872 -0.00148 -0.00079 -0.16612 -0.16691 2.78180 D7 2.98336 -0.00040 0.00019 0.04274 0.04295 3.02631 D8 1.14296 0.00051 0.00019 0.04151 0.04170 1.18466 D9 -1.04633 0.00008 0.00022 0.04819 0.04839 -0.99795 D10 -0.98854 -0.00092 -0.00045 -0.09524 -0.09571 -1.08426 D11 0.85202 -0.00167 -0.00040 -0.08317 -0.08355 0.76847 D12 3.06525 -0.00091 -0.00044 -0.09184 -0.09228 2.97297 D13 2.85185 0.00044 0.00028 0.05715 0.05746 2.90931 D14 0.96644 0.00086 0.00023 0.04553 0.04573 1.01217 D15 -1.29656 0.00014 0.00027 0.05668 0.05694 -1.23961 D16 1.15234 0.00099 0.00037 0.07916 0.07950 1.23184 D17 2.99711 0.00011 0.00042 0.09095 0.09139 3.08850 D18 -0.99736 0.00062 0.00039 0.08257 0.08296 -0.91439 D19 3.06070 0.00005 0.00015 0.03408 0.03423 3.09493 D20 1.15616 0.00030 0.00013 0.02890 0.02903 1.18519 D21 -1.07034 -0.00011 0.00017 0.03760 0.03777 -1.03256 D22 -0.88404 0.00010 0.00009 0.01920 0.01929 -0.86475 D23 0.92885 -0.00003 0.00014 0.02987 0.03001 0.95886 D24 -3.07377 0.00014 0.00011 0.02336 0.02347 -3.05030 D25 -2.84744 0.00066 0.00061 0.13016 0.13079 -2.71666 D26 1.62213 0.00093 0.00060 0.12837 0.12895 1.75109 D27 -0.62432 0.00096 0.00059 0.12517 0.12576 -0.49856 D28 -2.84817 0.00040 0.00013 0.02599 0.02605 -2.82212 D29 1.35469 -0.00080 0.00020 0.04165 0.04187 1.39656 D30 -0.73607 -0.00058 0.00021 0.04395 0.04421 -0.69186 D31 0.93286 -0.00140 -0.00086 -0.14637 -0.14717 0.78568 D32 2.96761 -0.00147 -0.00082 -0.13681 -0.13770 2.82991 D33 -1.19867 -0.00087 -0.00076 -0.12508 -0.12582 -1.32449 D34 -1.36623 -0.00018 -0.00066 -0.13594 -0.13674 -1.50298 D35 2.91093 -0.00004 -0.00066 -0.13810 -0.13863 2.77230 D36 0.80066 -0.00042 -0.00067 -0.13944 -0.14011 0.66056 D37 -2.85330 -0.00010 0.00028 0.05370 0.05409 -2.79922 D38 -0.70721 0.00045 0.00017 0.02688 0.02720 -0.68001 D39 1.36515 -0.00019 0.00017 0.03124 0.03151 1.39666 D40 2.74318 0.00103 -0.00034 -0.06711 -0.06748 2.67570 D41 0.61254 -0.00073 -0.00023 -0.04297 -0.04329 0.56925 D42 -1.42124 -0.00028 -0.00026 -0.04914 -0.04943 -1.47066 D43 0.01964 0.00035 0.00011 0.02326 0.02335 0.04299 D44 -3.11738 -0.00013 0.00010 0.02526 0.02535 -3.09202 D45 3.12587 0.00029 -0.00012 -0.02683 -0.02694 3.09892 D46 -0.01115 -0.00018 -0.00013 -0.02483 -0.02495 -0.03609 D47 -2.43053 -0.00189 -0.00194 -0.35610 -0.35785 -2.78838 D48 1.81311 -0.00255 -0.00189 -0.34014 -0.34195 1.47117 D49 -0.30429 -0.00167 -0.00185 -0.33519 -0.33680 -0.64109 D50 0.66340 -0.00119 -0.00130 -0.22604 -0.22749 0.43591 D51 -1.37613 -0.00184 -0.00126 -0.21008 -0.21159 -1.58772 D52 2.78965 -0.00097 -0.00121 -0.20513 -0.20644 2.58321 D53 -0.12038 0.00281 -0.00028 -0.05686 -0.05651 -0.17688 D54 3.13353 -0.00247 0.00022 0.05969 0.05981 -3.08984 D55 3.06938 0.00202 -0.00091 -0.18816 -0.18863 2.88076 D56 0.04011 -0.00326 -0.00042 -0.07161 -0.07231 -0.03220 D57 -3.12273 0.00096 -0.00031 -0.07353 -0.07368 3.08678 D58 -0.00928 0.00048 -0.00032 -0.07109 -0.07131 -0.08059 D59 -0.02996 0.00155 0.00033 0.05959 0.06017 0.03022 D60 3.08349 0.00108 0.00033 0.06203 0.06254 -3.13715 D61 -3.05210 -0.00270 0.00076 0.16273 0.16390 -2.88819 D62 -0.03128 0.00288 0.00022 0.03622 0.03647 0.00519 D63 -3.12370 -0.00136 0.00004 0.01254 0.01264 -3.11107 D64 0.01311 -0.00086 0.00005 0.01049 0.01061 0.02372 D65 1.29464 -0.00121 0.00018 0.01489 0.01530 1.30994 D66 -2.92270 -0.00084 0.00017 0.00997 0.01009 -2.91261 D67 -0.82077 -0.00059 0.00014 0.00387 0.00401 -0.81676 D68 -2.92306 -0.00050 0.00012 0.00199 0.00225 -2.92081 D69 -0.85722 -0.00013 0.00010 -0.00293 -0.00296 -0.86018 D70 1.24472 0.00012 0.00008 -0.00903 -0.00904 1.23568 D71 -0.81472 -0.00050 0.00010 -0.00314 -0.00291 -0.81763 D72 1.25112 -0.00014 0.00008 -0.00807 -0.00812 1.24300 D73 -2.93013 0.00011 0.00006 -0.01416 -0.01420 -2.94433 D74 2.62227 -0.00013 -0.00001 0.00583 0.00578 2.62805 D75 0.51258 -0.00042 -0.00003 0.00159 0.00154 0.51412 D76 -1.49612 -0.00041 -0.00004 -0.00011 -0.00015 -1.49628 D77 -1.58389 0.00053 -0.00007 -0.01100 -0.01107 -1.59496 D78 2.58960 0.00024 -0.00009 -0.01524 -0.01530 2.57430 D79 0.58090 0.00025 -0.00010 -0.01694 -0.01700 0.56391 D80 0.51105 -0.00003 -0.00007 -0.00776 -0.00780 0.50326 D81 -1.59864 -0.00032 -0.00008 -0.01200 -0.01203 -1.61067 D82 2.67585 -0.00031 -0.00010 -0.01370 -0.01373 2.66212 D83 -2.34991 0.00051 0.00019 0.03869 0.03891 -2.31100 D84 -0.26292 0.00065 0.00020 0.04297 0.04315 -0.21977 D85 1.76793 0.00075 0.00023 0.04844 0.04866 1.81659 D86 1.84562 -0.00077 0.00021 0.04032 0.04054 1.88616 D87 -2.35058 -0.00063 0.00022 0.04459 0.04479 -2.30579 D88 -0.31973 -0.00053 0.00025 0.05007 0.05029 -0.26943 D89 -0.28567 -0.00014 0.00021 0.04160 0.04177 -0.24390 D90 1.80132 0.00000 0.00023 0.04588 0.04601 1.84733 D91 -2.45101 0.00010 0.00025 0.05135 0.05152 -2.39950 D92 -0.17841 0.00023 -0.00014 -0.03660 -0.03675 -0.21515 D93 -2.28779 0.00095 -0.00012 -0.03400 -0.03414 -2.32193 D94 1.94578 0.00072 -0.00016 -0.04080 -0.04092 1.90486 D95 1.96261 -0.00062 -0.00012 -0.02871 -0.02888 1.93374 D96 -0.14677 0.00010 -0.00010 -0.02611 -0.02627 -0.17304 D97 -2.19638 -0.00014 -0.00013 -0.03291 -0.03305 -2.22943 D98 -2.32225 -0.00058 -0.00020 -0.04758 -0.04781 -2.37006 D99 1.85155 0.00014 -0.00018 -0.04499 -0.04521 1.80635 D100 -0.19806 -0.00009 -0.00022 -0.05178 -0.05198 -0.25004 D101 3.13566 -0.00049 -0.00014 -0.02673 -0.02688 3.10878 D102 0.02184 0.00021 -0.00014 -0.03010 -0.03018 -0.00834 D103 -0.00104 -0.00100 -0.00015 -0.02461 -0.02478 -0.02582 D104 -3.11486 -0.00030 -0.00015 -0.02799 -0.02808 3.14025 D105 0.00992 0.00056 -0.00005 -0.01177 -0.01172 -0.00180 D106 3.12408 -0.00013 -0.00005 -0.00836 -0.00840 3.11568 D107 -3.10165 0.00109 -0.00005 -0.01444 -0.01431 -3.11596 D108 0.01250 0.00040 -0.00004 -0.01103 -0.01099 0.00152 Item Value Threshold Converged? Maximum Force 0.006092 0.002500 NO RMS Force 0.001102 0.001667 YES Maximum Displacement 1.224921 0.010000 NO RMS Displacement 0.249189 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.938924 0.000000 3 P 2.926113 4.965720 0.000000 4 O 1.609760 1.633922 3.439169 0.000000 5 O 1.628076 4.121066 1.637593 2.504972 0.000000 6 O 3.343003 1.592146 5.170643 2.511405 4.614743 7 O 1.603495 3.378027 3.147766 2.493226 2.575276 8 O 3.280487 1.621403 5.916311 2.586650 4.724289 9 O 4.088407 6.199565 1.607941 4.606294 2.486855 10 O 3.345917 4.336379 1.615190 3.051850 2.504200 11 O 8.513646 7.361217 10.243908 8.338131 9.889502 12 O 7.600850 5.954375 8.990318 7.029202 8.827505 13 O 4.995296 4.270384 7.057001 4.994003 6.454370 14 O 1.468860 3.582773 4.100290 2.621150 2.552318 15 O 4.115089 1.470454 5.641621 2.557507 4.972255 16 O 3.524140 5.650867 1.468096 4.283338 2.643448 17 O 8.547652 8.339474 10.322935 8.916702 9.875244 18 N 9.097339 9.403359 11.478303 9.815308 10.487706 19 N 6.672477 6.385408 8.831407 7.007439 8.134697 20 N 8.497016 8.595514 10.629736 9.081876 9.887996 21 C 4.645710 2.603372 6.594618 3.872919 6.019168 22 C 6.296843 5.679933 8.232142 6.398074 7.713352 23 C 5.253216 3.888831 7.034313 4.845209 6.610860 24 C 7.309351 6.090802 9.252870 7.109201 8.755653 25 C 6.782415 5.134995 8.562898 6.284839 8.159147 26 C 7.878381 7.792536 9.878474 8.334162 9.264467 27 C 8.150359 8.294391 10.505618 8.771138 9.584278 28 C 6.255338 5.994844 8.717728 6.625547 7.793471 29 C 7.050296 7.039750 9.586026 7.576240 8.553852 30 H 2.162708 4.314968 3.301294 3.372090 2.828258 31 H 3.539277 2.174450 6.144955 2.856174 4.827177 32 H 4.176383 6.088542 2.183456 4.511459 2.594493 33 H 4.092792 4.862172 2.161169 3.763405 3.344589 34 H 8.801013 7.915671 10.559581 8.790940 10.178255 35 H 7.720678 5.797311 9.020536 6.958307 8.893588 36 H 9.885844 10.263779 12.152020 10.645840 11.233757 37 H 9.111144 9.465391 11.596058 9.851124 10.495895 38 H 5.386902 2.986692 7.065903 4.366783 6.627765 39 H 4.834675 2.720981 7.133387 4.119013 6.328411 40 H 6.579971 6.230204 8.186823 6.776998 7.859955 41 H 5.262295 4.186330 6.607578 4.895649 6.435767 42 H 7.595240 6.256628 9.787587 7.379262 9.125636 43 H 7.080998 5.065699 9.022751 6.415598 8.504626 44 H 5.485277 4.994570 8.068299 5.712559 7.075283 45 H 7.027912 7.058167 9.704245 7.568861 8.529702 6 7 8 9 10 6 O 0.000000 7 O 2.976733 0.000000 8 O 2.496178 3.873665 0.000000 9 O 6.637431 4.624170 7.067725 0.000000 10 O 4.620360 3.595778 5.616344 2.588020 0.000000 11 O 5.962058 7.403109 7.280941 11.840603 10.005776 12 O 4.540051 6.587863 6.364653 10.577018 8.401411 13 O 2.978449 4.035043 4.104808 8.599498 6.991518 14 O 4.160863 2.641909 3.225389 4.964355 4.700998 15 O 2.636308 4.674280 2.625233 6.710531 4.656149 16 O 5.451465 3.070223 6.555979 2.582369 2.623607 17 O 7.013716 7.338835 7.983601 11.836716 10.545237 18 N 8.695925 8.481606 8.334729 12.716970 12.052115 19 N 5.258199 5.704303 5.824496 10.313356 9.035392 20 N 7.567297 7.558397 7.848763 12.022112 11.059629 21 C 1.447992 4.168451 2.961412 8.079827 6.026213 22 C 4.342580 5.205370 5.452502 9.787506 8.233613 23 C 2.423876 4.341209 4.143008 8.605755 6.652274 24 C 4.775406 6.332461 5.902408 10.828034 9.022636 25 C 3.799584 5.896502 5.255927 10.136690 8.094544 26 C 6.611968 6.806548 7.249436 11.346531 10.182964 27 C 7.478590 7.434106 7.337696 11.825332 10.978031 28 C 5.161287 5.580238 5.127275 10.116204 8.969365 29 C 6.370293 6.505661 5.981725 10.893329 9.979209 30 H 3.861064 0.968438 4.646596 4.671434 4.105453 31 H 3.370218 4.455034 0.966581 7.120446 5.866645 32 H 6.749173 5.001978 6.919004 0.967798 2.768849 33 H 4.904254 4.022226 6.246739 3.095486 0.966173 34 H 6.522357 7.643054 7.729447 12.143679 10.459773 35 H 4.500796 6.828593 6.346054 10.574495 8.268554 36 H 9.475972 9.177407 9.256329 13.395390 12.764716 37 H 8.916962 8.662426 8.274384 12.762836 12.201416 38 H 2.063474 4.973353 3.611119 8.521168 6.266281 39 H 2.095210 4.592911 2.470058 8.551641 6.657135 40 H 4.779031 5.289994 6.203607 9.755939 8.242214 41 H 2.599750 4.142154 4.764107 8.206923 6.198189 42 H 5.138734 6.795731 5.807032 11.325469 9.573732 43 H 3.976541 6.413840 5.061547 10.553512 8.454774 44 H 4.286292 4.971310 4.068898 9.456697 8.218459 45 H 6.624008 6.721210 5.817250 10.921400 10.127094 11 12 13 14 15 11 O 0.000000 12 O 2.579135 0.000000 13 O 3.576675 3.511141 0.000000 14 O 8.885574 8.300619 5.310878 0.000000 15 O 8.149422 6.423569 5.427470 4.790500 0.000000 16 O 9.799413 8.721553 6.818644 4.671780 6.501584 17 O 2.947358 5.133392 4.074727 8.644323 9.484835 18 N 6.708501 8.642767 6.134915 8.441150 10.683195 19 N 3.284433 4.724975 2.331984 6.620818 7.593722 20 N 4.702066 6.768041 4.690551 8.204278 9.855216 21 C 4.838456 3.444400 2.399470 5.231155 3.327458 22 C 2.479201 3.365524 1.423339 6.548567 6.782457 23 C 3.542191 2.475675 1.426751 5.844736 4.762270 24 C 1.406142 2.445914 2.354912 7.610050 6.938430 25 C 2.436210 1.416255 2.402893 7.291563 5.772208 26 C 3.514624 5.496001 3.653545 7.803645 9.010037 27 C 5.467812 7.315185 4.820870 7.648786 9.565852 28 C 4.344168 5.513465 2.640260 5.941516 7.229886 29 C 5.364159 6.799860 3.986414 6.493086 8.290037 30 H 7.667526 7.101599 4.389775 2.888255 5.632747 31 H 8.189237 7.285748 5.035097 3.247925 2.830334 32 H 12.219478 10.890320 8.905542 4.937932 6.460337 33 H 9.967010 8.261268 7.182630 5.506850 5.115857 34 H 0.972565 3.492702 3.860381 9.082610 8.815328 35 H 3.473944 0.969655 4.090416 8.490053 6.048058 36 H 7.031900 9.129669 6.804935 9.275622 11.556634 37 H 7.441852 9.242003 6.562759 8.311035 10.731634 38 H 5.103019 3.244043 3.328784 6.085251 3.222201 39 H 5.027871 4.038971 2.567275 5.121506 3.459017 40 H 2.558964 3.454253 2.112647 6.970733 7.341628 41 H 3.846010 2.467118 2.078829 6.075323 5.020218 42 H 2.083880 3.265446 2.784210 7.712091 7.077934 43 H 3.085012 2.068060 3.034318 7.501078 5.517444 44 H 4.604112 5.270721 2.209601 5.186207 6.206915 45 H 6.277812 7.540518 4.607279 6.273574 8.281024 16 17 18 19 20 16 O 0.000000 17 O 9.653389 0.000000 18 N 11.078283 4.555899 0.000000 19 N 8.413935 2.275775 4.045081 0.000000 20 N 10.081671 2.282109 2.279139 2.378037 0.000000 21 C 6.769744 6.283439 8.192918 4.597211 6.958034 22 C 7.818903 2.707985 5.495893 1.452113 3.699602 23 C 6.890412 4.930478 7.457559 3.547828 5.913926 24 C 8.944033 3.217518 6.237031 2.508019 4.456174 25 C 8.392513 4.636611 7.556110 3.694770 5.880087 26 C 9.305009 1.222631 3.539805 1.441710 1.351828 27 C 10.100486 3.461619 1.350012 2.695617 1.322185 28 C 8.478693 3.504572 3.608499 1.357374 2.755024 29 C 9.347355 4.009907 2.406253 2.366141 2.420071 30 H 2.899916 7.241039 8.241169 5.736469 7.364281 31 H 6.944462 8.835010 8.828116 6.631708 8.545188 32 H 3.417932 12.321611 13.034333 10.676548 12.432810 33 H 2.706511 10.596989 12.441509 9.249763 11.295646 34 H 10.030778 2.091272 6.054138 2.968208 3.960467 35 H 8.867718 6.088821 9.446643 5.540651 7.651113 36 H 11.658131 4.634536 1.002975 4.598510 2.448612 37 H 11.293236 5.462462 1.000955 4.660887 3.203195 38 H 7.305472 6.960204 9.127813 5.459931 7.818909 39 H 7.403285 6.340665 7.699567 4.443566 6.706399 40 H 7.594222 2.441761 5.919878 2.069144 3.906379 41 H 6.322249 5.165521 8.093083 4.109192 6.398815 42 H 9.585080 3.535481 5.777598 2.542556 4.280916 43 H 9.012425 5.387134 7.863606 4.269904 6.396689 44 H 7.982212 4.337663 4.530738 2.072101 3.828926 45 H 9.595846 5.084122 2.693964 3.345208 3.393051 21 22 23 24 25 21 C 0.000000 22 C 3.585923 0.000000 23 C 1.511869 2.291422 0.000000 24 C 3.627363 1.547333 2.434510 0.000000 25 C 2.536298 2.438931 1.560497 1.547563 0.000000 26 C 5.954640 2.488143 4.768842 3.296065 4.701804 27 C 6.931283 4.146346 6.129936 4.930397 6.234251 28 C 4.584855 2.432245 3.938510 3.314596 4.268047 29 C 5.859735 3.690024 5.295116 4.492093 5.562399 30 H 4.941442 5.391571 4.902215 6.669702 6.421153 31 H 3.880301 6.360008 5.103633 6.800266 6.171467 32 H 8.195232 10.162658 8.875088 11.141956 10.394844 33 H 6.234669 8.345454 6.734233 9.088041 8.115857 34 H 5.488408 2.536746 4.138868 1.935938 3.252890 35 H 3.416280 4.183780 2.842914 3.252556 1.945758 36 H 8.958845 6.022291 8.112102 6.741701 8.140009 37 H 8.471411 6.100031 7.894310 6.841311 8.070468 38 H 1.095628 4.334223 2.133242 4.051857 2.669856 39 H 1.094116 3.712081 2.154377 3.696376 2.874477 40 H 4.195332 1.095916 2.752306 2.170399 2.942566 41 H 2.165309 2.751572 1.098457 3.045629 2.165116 42 H 3.908671 2.142006 3.042779 1.104166 2.175017 43 H 2.548528 3.232794 2.204636 2.172408 1.099101 44 H 3.746678 2.576025 3.398047 3.352064 3.928878 45 H 6.197152 4.557790 5.874120 5.302020 6.226767 26 27 28 29 30 26 C 0.000000 27 C 2.333776 0.000000 28 C 2.440641 2.369199 0.000000 29 C 2.810638 1.429972 1.359941 0.000000 30 H 6.693436 7.263594 5.651209 6.459702 0.000000 31 H 8.041604 7.925441 5.817547 6.532634 5.191736 32 H 11.780316 12.156622 10.382727 11.143461 5.167920 33 H 10.342866 11.322865 9.319771 10.391048 4.487513 34 H 2.820882 4.868532 4.138579 4.996782 7.794382 35 H 6.401675 8.121733 6.203314 7.504112 7.439851 36 H 3.798893 2.030111 4.396518 3.309659 8.878131 37 H 4.381755 2.062264 3.959580 2.620682 8.434716 38 H 6.760169 7.854570 5.534718 6.814994 5.798849 39 H 5.854950 6.504580 4.151738 5.319346 5.332638 40 H 2.589918 4.604583 3.259499 4.399565 5.362657 41 H 5.171215 6.756398 4.692223 6.042380 4.661019 42 H 3.367731 4.542677 2.985754 4.012754 7.152757 43 H 5.342719 6.594391 4.581044 5.799905 7.026055 44 H 3.390869 3.377019 1.075874 2.140891 5.192904 45 H 3.885926 2.203810 2.126508 1.075576 6.699572 31 32 33 34 35 31 H 0.000000 32 H 6.850877 0.000000 33 H 6.588452 3.426735 0.000000 34 H 8.626059 12.560762 10.440296 0.000000 35 H 7.225891 10.831513 8.106914 4.415732 0.000000 36 H 9.778736 13.760551 13.112372 6.278815 9.978110 37 H 8.667593 13.022399 12.660031 6.857573 9.996013 38 H 4.429650 8.596837 6.383910 5.881845 2.912342 39 H 3.332764 8.592041 6.986775 5.617600 4.056965 40 H 7.131996 10.223867 8.250576 2.485186 4.342213 41 H 5.721804 8.561458 6.142174 4.425158 2.817348 42 H 6.628831 11.572234 9.729269 2.426556 3.921777 43 H 5.901463 10.718186 8.540313 3.919445 2.184831 44 H 4.764830 9.652981 8.616750 4.618581 5.831185 45 H 6.224962 11.094649 10.626244 5.981093 8.168274 36 37 38 39 40 36 H 0.000000 37 H 1.730140 0.000000 38 H 9.876649 9.425956 0.000000 39 H 8.527896 7.884003 1.790849 0.000000 40 H 6.309732 6.619997 4.872498 4.538631 0.000000 41 H 8.678174 8.590572 2.555929 3.067077 2.781361 42 H 6.349155 6.297372 4.358471 3.660669 3.012504 43 H 8.510751 8.288476 2.468170 2.591945 3.922114 44 H 5.382334 4.730873 4.726700 3.206154 3.526930 45 H 3.690966 2.487944 7.161362 5.521522 5.338065 41 42 43 44 45 41 H 0.000000 42 H 3.877225 0.000000 43 H 2.993155 2.283811 0.000000 44 H 4.255705 3.017487 4.110023 0.000000 45 H 6.685524 4.720582 6.330554 2.496867 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.881330 -1.114383 0.560412 2 15 0 1.977455 1.452776 1.669454 3 15 0 5.042623 -0.956738 -1.405830 4 8 0 3.072984 0.402456 1.064191 5 8 0 4.371455 -1.457509 0.001464 6 8 0 0.964787 1.622571 0.452654 7 8 0 1.966180 -0.913865 -0.740929 8 8 0 1.095689 0.589617 2.721305 9 8 0 6.509839 -1.598268 -1.260261 10 8 0 5.193664 0.625603 -1.119089 11 8 0 -4.665078 2.313999 -1.383835 12 8 0 -2.572596 3.821502 -1.353914 13 8 0 -1.742795 0.595451 -0.243897 14 8 0 2.461341 -2.095760 1.569401 15 8 0 2.641926 2.648405 2.209068 16 8 0 4.342154 -1.336035 -2.639030 17 8 0 -5.253954 -0.509233 -1.991705 18 7 0 -5.788571 -3.817995 1.094150 19 7 0 -3.716173 -0.644791 -0.319579 20 7 0 -5.472238 -2.236245 -0.515966 21 6 0 -0.307741 2.260129 0.718872 22 6 0 -3.034563 0.528034 -0.837770 23 6 0 -1.286442 1.939549 -0.387980 24 6 0 -3.718910 1.859938 -0.447976 25 6 0 -2.544888 2.859405 -0.314981 26 6 0 -4.827374 -1.182318 -1.064444 27 6 0 -5.104152 -2.743086 0.648421 28 6 0 -3.365231 -1.152134 0.889515 29 6 0 -4.029160 -2.210513 1.426610 30 1 0 1.840687 -1.740875 -1.228967 31 1 0 1.602195 0.361144 3.512210 32 1 0 6.932586 -1.409220 -0.410450 33 1 0 5.215463 1.129403 -1.943225 34 1 0 -5.211904 1.552046 -1.641304 35 1 0 -2.061692 4.591105 -1.059098 36 1 0 -6.510107 -4.201211 0.512352 37 1 0 -5.548216 -4.281349 1.948223 38 1 0 -0.139134 3.342551 0.737182 39 1 0 -0.701114 1.931058 1.685340 40 1 0 -3.006533 0.443392 -1.930053 41 1 0 -0.826266 2.078936 -1.375612 42 1 0 -4.172484 1.701851 0.546238 43 1 0 -2.606088 3.359823 0.661676 44 1 0 -2.526075 -0.686832 1.376152 45 1 0 -3.737589 -2.628911 2.373601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2039693 0.0652579 0.0591864 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3734.4588735785 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.25209901 A.U. after 15 cycles Convg = 0.3537D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016522186 RMS 0.003030773 Step number 10 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.91D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.19968 0.00229 0.00365 0.00524 0.00956 Eigenvalues --- 0.01346 0.01528 0.01958 0.02367 0.02576 Eigenvalues --- 0.02601 0.02647 0.02653 0.02876 0.02918 Eigenvalues --- 0.03152 0.03245 0.03283 0.03790 0.04408 Eigenvalues --- 0.04722 0.05161 0.05273 0.05286 0.05300 Eigenvalues --- 0.05322 0.05370 0.05409 0.05443 0.05464 Eigenvalues --- 0.05500 0.05526 0.05584 0.05803 0.05855 Eigenvalues --- 0.05946 0.06086 0.06258 0.07641 0.08338 Eigenvalues --- 0.10305 0.11686 0.12966 0.13426 0.13646 Eigenvalues --- 0.13858 0.13902 0.14039 0.14745 0.14799 Eigenvalues --- 0.15001 0.15293 0.15584 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16021 Eigenvalues --- 0.16063 0.16146 0.16271 0.16914 0.17223 Eigenvalues --- 0.18619 0.19872 0.20102 0.21335 0.21554 Eigenvalues --- 0.21808 0.21932 0.22011 0.22094 0.22195 Eigenvalues --- 0.22506 0.24116 0.24293 0.24622 0.25001 Eigenvalues --- 0.25009 0.25018 0.25288 0.25838 0.27241 Eigenvalues --- 0.27597 0.28147 0.33725 0.33977 0.34213 Eigenvalues --- 0.34278 0.34357 0.34674 0.37767 0.38431 Eigenvalues --- 0.38891 0.41312 0.41801 0.42945 0.48326 Eigenvalues --- 0.48728 0.49548 0.51133 0.51789 0.52278 Eigenvalues --- 0.54923 0.56284 0.59092 0.61065 0.61521 Eigenvalues --- 0.62040 0.67648 0.71804 0.76581 0.77007 Eigenvalues --- 0.77194 0.77301 0.90398 0.92108 0.93021 Eigenvalues --- 0.93602 0.94834 0.96527 0.97582 0.98368 Eigenvalues --- 1.00025 1.00134 1.00390 1.017771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.199684 Eigenvector: 1 R1 -0.07114 R2 -0.03957 R3 0.00462 R4 -0.00832 R5 -0.02856 R6 -0.03015 R7 0.01418 R8 -0.00911 R9 -0.01609 R10 0.00351 R11 -0.00410 R12 -0.02046 R13 -0.01456 R14 -0.05988 R15 -0.06919 R16 -0.05881 R17 -0.07735 R18 0.02784 R19 0.01275 R20 0.04915 R21 0.00927 R22 0.04015 R23 -0.02194 R24 -0.08265 R25 -0.07612 R26 -0.07604 R27 -0.07039 R28 -0.08705 R29 0.00271 R30 -0.02612 R31 -0.10328 R32 -0.01713 R33 -0.00410 R34 -0.00185 R35 -0.00088 R36 0.05269 R37 0.01192 R38 -0.02222 R39 -0.00253 R40 -0.06457 R41 0.01056 R42 -0.00336 R43 -0.06026 R44 -0.01604 R45 -0.07577 R46 -0.08494 A1 0.00673 A2 0.01937 A3 0.02454 A4 0.05219 A5 -0.01951 A6 -0.06797 A7 0.03657 A8 0.02815 A9 0.00186 A10 0.04514 A11 -0.03526 A12 -0.05836 A13 0.01015 A14 0.01247 A15 -0.01360 A16 0.01624 A17 0.01533 A18 -0.03374 A19 -0.22434 A20 -0.22468 A21 -0.20749 A22 -0.06394 A23 -0.02308 A24 0.04593 A25 0.02300 A26 -0.06792 A27 -0.00830 A28 -0.00768 A29 0.01570 A30 -0.01533 A31 -0.00231 A32 0.19538 A33 -0.18511 A34 -0.00857 A35 0.08159 A36 0.08348 A37 -0.03919 A38 -0.01047 A39 -0.05052 A40 -0.00519 A41 0.02059 A42 -0.00306 A43 -0.04515 A44 -0.00820 A45 -0.02643 A46 0.00197 A47 0.07853 A48 0.02812 A49 -0.00390 A50 0.00152 A51 -0.10836 A52 0.04545 A53 0.03514 A54 0.06784 A55 -0.02963 A56 -0.03298 A57 0.00179 A58 -0.00566 A59 0.00047 A60 0.03159 A61 -0.01477 A62 -0.01386 A63 0.01701 A64 -0.01820 A65 -0.00092 A66 0.04026 A67 -0.07671 A68 -0.04615 A69 0.01642 A70 0.01358 A71 -0.03026 A72 0.02911 A73 0.02894 A74 -0.05696 A75 -0.02026 A76 0.01302 A77 0.00834 D1 0.05945 D2 -0.00332 D3 0.05300 D4 -0.01746 D5 0.02082 D6 -0.04068 D7 0.05074 D8 0.02135 D9 0.05197 D10 -0.03217 D11 0.03783 D12 -0.01419 D13 0.01797 D14 -0.03642 D15 0.02785 D16 0.01159 D17 0.07512 D18 0.02529 D19 0.02592 D20 0.00305 D21 0.04486 D22 0.01226 D23 0.03356 D24 0.01384 D25 0.07566 D26 0.05585 D27 0.04718 D28 0.01256 D29 0.04963 D30 0.05444 D31 0.13121 D32 0.15764 D33 0.11412 D34 -0.00322 D35 -0.03462 D36 -0.01450 D37 0.01592 D38 -0.04150 D39 0.02068 D40 -0.07037 D41 0.04627 D42 0.00588 D43 -0.01019 D44 0.03327 D45 -0.03670 D46 0.00676 D47 0.14566 D48 0.21873 D49 0.13509 D50 0.12273 D51 0.19580 D52 0.11215 D53 -0.15370 D54 0.22172 D55 -0.13894 D56 0.23649 D57 -0.08823 D58 -0.04242 D59 -0.12133 D60 -0.07552 D61 0.19374 D62 -0.19641 D63 0.09342 D64 0.04863 D65 0.06629 D66 0.01333 D67 0.01565 D68 0.03710 D69 -0.01586 D70 -0.01354 D71 0.02725 D72 -0.02571 D73 -0.02339 D74 0.03519 D75 0.03238 D76 0.03341 D77 -0.01107 D78 -0.01388 D79 -0.01285 D80 0.02944 D81 0.02663 D82 0.02766 D83 -0.02600 D84 -0.01729 D85 -0.01736 D86 0.00423 D87 0.01294 D88 0.01287 D89 -0.00796 D90 0.00075 D91 0.00069 D92 -0.04418 D93 -0.08418 D94 -0.07163 D95 0.02235 D96 -0.01765 D97 -0.00511 D98 0.01697 D99 -0.02303 D100 -0.01048 D101 0.02868 D102 -0.02246 D103 0.07466 D104 0.02353 D105 -0.03217 D106 0.01829 D107 -0.08232 D108 -0.03185 Cosine: 0.272 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.10295158 RMS(Int)= 0.00306285 Iteration 2 RMS(Cart)= 0.00899539 RMS(Int)= 0.00031764 Iteration 3 RMS(Cart)= 0.00003713 RMS(Int)= 0.00031720 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00031720 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04200 0.00575 0.00000 0.02031 0.02031 3.06232 R2 3.07662 0.00350 0.00000 0.01101 0.01101 3.08762 R3 3.03017 -0.00197 0.00000 -0.00349 -0.00349 3.02667 R4 2.77574 0.00120 0.00000 0.00265 0.00265 2.77839 R5 3.08766 0.00263 0.00000 0.00774 0.00774 3.09541 R6 3.00872 0.00175 0.00000 0.00779 0.00779 3.01651 R7 3.06401 -0.00467 0.00000 -0.00829 -0.00829 3.05572 R8 2.77876 0.00161 0.00000 0.00311 0.00311 2.78186 R9 3.09460 0.00137 0.00000 0.00396 0.00396 3.09856 R10 3.03857 -0.00443 0.00000 -0.00570 -0.00570 3.03286 R11 3.05227 -0.00291 0.00000 -0.00273 -0.00273 3.04954 R12 2.77430 0.00284 0.00000 0.00689 0.00689 2.78119 R13 2.73631 0.00274 0.00000 0.00643 0.00643 2.74274 R14 1.83008 0.00506 0.00000 0.01794 0.01794 1.84803 R15 1.82657 0.00554 0.00000 0.02062 0.02062 1.84719 R16 1.82887 0.00449 0.00000 0.01712 0.01712 1.84599 R17 1.82580 0.00601 0.00000 0.02289 0.02289 1.84870 R18 2.65722 -0.00624 0.00000 -0.01609 -0.01609 2.64114 R19 1.83788 0.00464 0.00000 0.00329 0.00329 1.84117 R20 2.67633 -0.00259 0.00000 -0.01454 -0.01454 2.66180 R21 1.83238 -0.00083 0.00000 -0.00319 -0.00319 1.82919 R22 2.68972 -0.00311 0.00000 -0.01440 -0.01440 2.67532 R23 2.69617 0.00175 0.00000 0.00939 0.00940 2.70557 R24 2.31044 0.01652 0.00000 0.03361 0.03361 2.34405 R25 2.55115 0.00627 0.00000 0.02345 0.02345 2.57460 R26 1.89535 0.00592 0.00000 0.02372 0.02372 1.91907 R27 1.89153 0.00552 0.00000 0.02202 0.02202 1.91355 R28 2.74410 0.00760 0.00000 0.03196 0.03196 2.77606 R29 2.72444 -0.00152 0.00000 -0.00471 -0.00445 2.71998 R30 2.56507 0.00262 0.00000 0.00846 0.00847 2.57353 R31 2.55459 0.00475 0.00000 0.02802 0.02829 2.58287 R32 2.49857 0.00197 0.00000 0.00610 0.00610 2.50467 R33 2.85702 0.00062 0.00000 0.00285 0.00285 2.85987 R34 2.07044 0.00037 0.00000 0.00118 0.00118 2.07162 R35 2.06758 -0.00057 0.00000 -0.00124 -0.00124 2.06634 R36 2.92404 -0.00054 0.00000 -0.01287 -0.01284 2.91120 R37 2.07098 0.00017 0.00000 -0.00227 -0.00227 2.06871 R38 2.94891 0.00096 0.00000 0.00796 0.00794 2.95685 R39 2.07578 -0.00037 0.00000 -0.00053 -0.00053 2.07525 R40 2.92447 0.00446 0.00000 0.02164 0.02163 2.94610 R41 2.08657 -0.00051 0.00000 -0.00297 -0.00297 2.08360 R42 2.07700 0.00002 0.00000 0.00056 0.00056 2.07756 R43 2.70226 0.00360 0.00000 0.01739 0.01713 2.71938 R44 2.56992 0.00192 0.00000 0.00653 0.00628 2.57619 R45 2.03311 0.00437 0.00000 0.02202 0.02202 2.05512 R46 2.03254 0.00547 0.00000 0.02585 0.02585 2.05839 A1 1.76916 -0.00162 0.00000 -0.00694 -0.00701 1.76215 A2 1.77634 -0.00106 0.00000 -0.00650 -0.00656 1.76978 A3 2.03602 -0.00009 0.00000 -0.00384 -0.00383 2.03219 A4 1.84429 -0.00103 0.00000 -0.01235 -0.01240 1.83189 A5 1.93555 0.00098 0.00000 0.00676 0.00676 1.94232 A6 2.06899 0.00210 0.00000 0.01788 0.01789 2.08689 A7 1.78432 -0.00195 0.00000 -0.01232 -0.01238 1.77194 A8 1.83665 -0.00017 0.00000 -0.00468 -0.00478 1.83188 A9 1.93439 0.00007 0.00000 -0.00008 -0.00007 1.93432 A10 1.77896 -0.00176 0.00000 -0.01266 -0.01273 1.76624 A11 2.07277 0.00134 0.00000 0.00943 0.00943 2.08220 A12 2.02700 0.00186 0.00000 0.01551 0.01551 2.04251 A13 1.74587 -0.00030 0.00000 -0.00264 -0.00264 1.74322 A14 1.75722 -0.00045 0.00000 -0.00236 -0.00238 1.75484 A15 2.03455 0.00068 0.00000 0.00431 0.00430 2.03885 A16 1.86446 -0.00070 0.00000 -0.00504 -0.00504 1.85942 A17 1.99143 -0.00054 0.00000 -0.00424 -0.00423 1.98720 A18 2.03403 0.00108 0.00000 0.00828 0.00827 2.04230 A19 2.26766 0.00874 0.00000 0.05926 0.05926 2.32692 A20 2.22145 0.00861 0.00000 0.05819 0.05819 2.27964 A21 2.05490 0.00904 0.00000 0.06001 0.06001 2.11491 A22 1.95643 0.00242 0.00000 0.01789 0.01789 1.97432 A23 1.95161 0.00097 0.00000 0.00683 0.00683 1.95844 A24 1.98247 -0.00088 0.00000 -0.00937 -0.00937 1.97310 A25 1.94069 -0.00075 0.00000 -0.00686 -0.00686 1.93383 A26 1.87710 -0.00509 0.00000 -0.00892 -0.00892 1.86818 A27 1.88160 0.00043 0.00000 0.00311 0.00311 1.88471 A28 1.86792 0.00210 0.00000 0.00584 0.00591 1.87384 A29 2.06851 -0.00039 0.00000 -0.00381 -0.00381 2.06469 A30 2.12770 0.00039 0.00000 0.00328 0.00328 2.13098 A31 2.08384 0.00002 0.00000 0.00018 0.00018 2.08402 A32 2.06979 -0.01211 0.00000 -0.06859 -0.06876 2.00104 A33 2.09254 0.01280 0.00000 0.06893 0.06866 2.16120 A34 2.11780 -0.00070 0.00000 -0.00070 -0.00028 2.11753 A35 2.12159 -0.00374 0.00000 -0.02525 -0.02455 2.09705 A36 1.91871 -0.00264 0.00000 -0.02079 -0.02083 1.89788 A37 1.87845 0.00118 0.00000 0.01214 0.01225 1.89070 A38 1.92404 0.00062 0.00000 0.00155 0.00137 1.92541 A39 1.89794 0.00249 0.00000 0.01870 0.01878 1.91672 A40 1.92856 -0.00093 0.00000 -0.00532 -0.00542 1.92314 A41 1.91528 -0.00064 0.00000 -0.00560 -0.00560 1.90968 A42 1.89164 0.00067 0.00000 0.00571 0.00557 1.89721 A43 1.82917 0.00140 0.00000 0.00959 0.00948 1.83866 A44 1.97828 -0.00105 0.00000 -0.01002 -0.00998 1.96831 A45 1.97983 0.00091 0.00000 0.00941 0.00935 1.98918 A46 1.88105 -0.00051 0.00000 -0.00071 -0.00067 1.88038 A47 1.90590 -0.00137 0.00000 -0.01373 -0.01370 1.89220 A48 1.91015 -0.00056 0.00000 -0.00477 -0.00499 1.90517 A49 1.86779 -0.00115 0.00000 -0.00234 -0.00246 1.86534 A50 1.92233 0.00009 0.00000 -0.00366 -0.00373 1.91860 A51 1.94207 0.00452 0.00000 0.03245 0.03252 1.97459 A52 1.93922 -0.00217 0.00000 -0.01546 -0.01550 1.92372 A53 1.88084 -0.00069 0.00000 -0.00573 -0.00565 1.87519 A54 1.99094 -0.00232 0.00000 -0.01622 -0.01620 1.97474 A55 1.93812 0.00286 0.00000 0.02072 0.02072 1.95883 A56 1.94884 0.00001 0.00000 0.00213 0.00207 1.95091 A57 1.81527 -0.00083 0.00000 -0.00318 -0.00316 1.81211 A58 1.86008 0.00084 0.00000 0.00217 0.00217 1.86225 A59 1.90362 -0.00066 0.00000 -0.00661 -0.00663 1.89700 A60 1.96265 -0.00228 0.00000 -0.01256 -0.01249 1.95015 A61 1.93997 0.00151 0.00000 0.01128 0.01122 1.95119 A62 1.91928 0.00052 0.00000 0.00273 0.00270 1.92197 A63 1.79987 0.00010 0.00000 -0.00329 -0.00333 1.79654 A64 1.93355 0.00072 0.00000 0.00334 0.00334 1.93689 A65 1.90516 -0.00056 0.00000 -0.00150 -0.00146 1.90370 A66 2.04373 -0.00046 0.00000 -0.00753 -0.01035 2.03338 A67 2.17788 -0.00003 0.00000 0.01525 0.01261 2.19049 A68 2.03614 0.00374 0.00000 0.01922 0.01752 2.05366 A69 2.04300 -0.00077 0.00000 -0.00548 -0.00546 2.03753 A70 2.09207 0.00043 0.00000 -0.00100 -0.00098 2.09109 A71 2.14810 0.00035 0.00000 0.00652 0.00647 2.15457 A72 2.11351 -0.00103 0.00000 -0.00863 -0.00870 2.10481 A73 2.02964 -0.00032 0.00000 -0.00532 -0.00529 2.02436 A74 2.13973 0.00133 0.00000 0.01391 0.01395 2.15368 A75 2.02855 0.00124 0.00000 0.00799 0.00764 2.03619 A76 2.13892 -0.00053 0.00000 -0.00382 -0.00366 2.13526 A77 2.11545 -0.00074 0.00000 -0.00437 -0.00421 2.11124 D1 3.06929 -0.00037 0.00000 0.00427 0.00428 3.07357 D2 1.16925 0.00149 0.00000 0.02121 0.02118 1.19043 D3 -1.11021 -0.00034 0.00000 0.00573 0.00574 -1.10446 D4 -1.32824 -0.00157 0.00000 -0.03003 -0.03008 -1.35832 D5 0.51865 -0.00358 0.00000 -0.04302 -0.04298 0.47567 D6 2.78180 -0.00100 0.00000 -0.02473 -0.02473 2.75708 D7 3.02631 -0.00133 0.00000 -0.00426 -0.00422 3.02209 D8 1.18466 0.00109 0.00000 0.00914 0.00910 1.19376 D9 -0.99795 -0.00087 0.00000 -0.00230 -0.00230 -1.00024 D10 -1.08426 -0.00038 0.00000 -0.01299 -0.01301 -1.09727 D11 0.76847 -0.00300 0.00000 -0.03235 -0.03231 0.73616 D12 2.97297 -0.00078 0.00000 -0.01639 -0.01640 2.95657 D13 2.90931 0.00069 0.00000 0.01010 0.01019 2.91950 D14 1.01217 0.00198 0.00000 0.02254 0.02248 1.03465 D15 -1.23961 0.00006 0.00000 0.00600 0.00598 -1.23363 D16 1.23184 0.00161 0.00000 0.01895 0.01892 1.25075 D17 3.08850 -0.00115 0.00000 -0.00013 -0.00009 3.08841 D18 -0.91439 0.00047 0.00000 0.01265 0.01264 -0.90176 D19 3.09493 -0.00064 0.00000 -0.00214 -0.00214 3.09280 D20 1.18519 0.00029 0.00000 0.00443 0.00443 1.18962 D21 -1.03256 -0.00116 0.00000 -0.00696 -0.00696 -1.03953 D22 -0.86475 0.00032 0.00000 0.00380 0.00380 -0.86095 D23 0.95886 -0.00045 0.00000 -0.00100 -0.00100 0.95786 D24 -3.05030 -0.00001 0.00000 0.00258 0.00258 -3.04772 D25 -2.71666 0.00001 0.00000 0.01253 0.01253 -2.70413 D26 1.75109 0.00068 0.00000 0.01758 0.01757 1.76866 D27 -0.49856 0.00119 0.00000 0.02129 0.02131 -0.47725 D28 -2.82212 0.00142 0.00000 0.02068 0.02064 -2.80147 D29 1.39656 -0.00080 0.00000 0.00272 0.00274 1.39930 D30 -0.69186 -0.00109 0.00000 0.00126 0.00127 -0.69059 D31 0.78568 -0.00138 0.00000 0.03005 0.03013 0.81581 D32 2.82991 -0.00198 0.00000 0.02974 0.02962 2.85954 D33 -1.32449 -0.00079 0.00000 0.03742 0.03746 -1.28703 D34 -1.50298 -0.00010 0.00000 -0.01705 -0.01710 -1.52008 D35 2.77230 0.00023 0.00000 -0.01234 -0.01226 2.76004 D36 0.66056 -0.00041 0.00000 -0.01968 -0.01971 0.64085 D37 -2.79922 -0.00079 0.00000 -0.01449 -0.01451 -2.81372 D38 -0.68001 0.00138 0.00000 0.00476 0.00480 -0.67522 D39 1.39666 0.00005 0.00000 -0.01122 -0.01121 1.38546 D40 2.67570 0.00259 0.00000 0.01791 0.01782 2.69353 D41 0.56925 -0.00185 0.00000 -0.01700 -0.01703 0.55222 D42 -1.47066 -0.00043 0.00000 -0.00692 -0.00700 -1.47767 D43 0.04299 0.00047 0.00000 0.00609 0.00601 0.04900 D44 -3.09202 -0.00052 0.00000 0.00130 0.00138 -3.09065 D45 3.09892 0.00074 0.00000 0.00140 0.00132 3.10024 D46 -0.03609 -0.00024 0.00000 -0.00339 -0.00331 -0.03940 D47 -2.78838 -0.00106 0.00000 0.02821 0.02814 -2.76025 D48 1.47117 -0.00374 0.00000 0.00723 0.00712 1.47829 D49 -0.64109 -0.00224 0.00000 0.01906 0.01897 -0.62212 D50 0.43591 -0.00078 0.00000 0.03327 0.03338 0.46929 D51 -1.58772 -0.00346 0.00000 0.01229 0.01236 -1.57536 D52 2.58321 -0.00196 0.00000 0.02412 0.02421 2.60742 D53 -0.17688 0.00730 0.00000 0.07645 0.07575 -0.10114 D54 -3.08984 -0.00703 0.00000 -0.04466 -0.04512 -3.13496 D55 2.88076 0.00767 0.00000 0.07468 0.07419 2.95494 D56 -0.03220 -0.00666 0.00000 -0.04643 -0.04668 -0.07888 D57 3.08678 0.00205 0.00000 0.00787 0.00732 3.09410 D58 -0.08059 0.00120 0.00000 0.00634 0.00611 -0.07447 D59 0.03022 0.00286 0.00000 0.01622 0.01587 0.04609 D60 -3.13715 0.00202 0.00000 0.01469 0.01467 -3.12248 D61 -2.88819 -0.00938 0.00000 -0.08097 -0.08232 -2.97052 D62 0.00519 0.00618 0.00000 0.04727 0.04736 0.05256 D63 -3.11107 -0.00317 0.00000 -0.02478 -0.02467 -3.13573 D64 0.02372 -0.00214 0.00000 -0.01986 -0.01988 0.00383 D65 1.30994 -0.00243 0.00000 -0.04002 -0.03991 1.27003 D66 -2.91261 -0.00145 0.00000 -0.02619 -0.02608 -2.93869 D67 -0.81676 -0.00074 0.00000 -0.02207 -0.02208 -0.83884 D68 -2.92081 -0.00105 0.00000 -0.02629 -0.02627 -2.94708 D69 -0.86018 -0.00007 0.00000 -0.01246 -0.01244 -0.87262 D70 1.23568 0.00063 0.00000 -0.00834 -0.00845 1.22723 D71 -0.81763 -0.00084 0.00000 -0.02461 -0.02462 -0.84224 D72 1.24300 0.00015 0.00000 -0.01078 -0.01079 1.23222 D73 -2.94433 0.00085 0.00000 -0.00666 -0.00679 -2.95112 D74 2.62805 0.00011 0.00000 0.01834 0.01832 2.64637 D75 0.51412 -0.00155 0.00000 0.00408 0.00407 0.51819 D76 -1.49628 -0.00078 0.00000 0.01202 0.01202 -1.48426 D77 -1.59496 0.00228 0.00000 0.03632 0.03635 -1.55860 D78 2.57430 0.00062 0.00000 0.02206 0.02210 2.59640 D79 0.56391 0.00139 0.00000 0.03000 0.03005 0.59395 D80 0.50326 0.00127 0.00000 0.03191 0.03191 0.53516 D81 -1.61067 -0.00039 0.00000 0.01765 0.01766 -1.59302 D82 2.66212 0.00038 0.00000 0.02559 0.02560 2.68772 D83 -2.31100 0.00060 0.00000 0.01331 0.01330 -2.29770 D84 -0.21977 0.00131 0.00000 0.01843 0.01839 -0.20138 D85 1.81659 0.00104 0.00000 0.01641 0.01639 1.83298 D86 1.88616 -0.00060 0.00000 0.00200 0.00198 1.88814 D87 -2.30579 0.00011 0.00000 0.00712 0.00707 -2.29873 D88 -0.26943 -0.00016 0.00000 0.00510 0.00507 -0.26437 D89 -0.24390 -0.00027 0.00000 0.00479 0.00475 -0.23915 D90 1.84733 0.00044 0.00000 0.00990 0.00983 1.85717 D91 -2.39950 0.00017 0.00000 0.00788 0.00783 -2.39166 D92 -0.21515 0.00052 0.00000 -0.01134 -0.01135 -0.22651 D93 -2.32193 0.00240 0.00000 -0.00019 -0.00018 -2.32211 D94 1.90486 0.00177 0.00000 -0.00166 -0.00165 1.90321 D95 1.93374 -0.00123 0.00000 -0.02147 -0.02152 1.91222 D96 -0.17304 0.00066 0.00000 -0.01032 -0.01035 -0.18339 D97 -2.22943 0.00003 0.00000 -0.01179 -0.01182 -2.24125 D98 -2.37006 -0.00096 0.00000 -0.02332 -0.02334 -2.39340 D99 1.80635 0.00093 0.00000 -0.01217 -0.01217 1.79418 D100 -0.25004 0.00030 0.00000 -0.01364 -0.01364 -0.26368 D101 3.10878 -0.00084 0.00000 -0.00708 -0.00687 3.10192 D102 -0.00834 0.00059 0.00000 0.00225 0.00230 -0.00604 D103 -0.02582 -0.00188 0.00000 -0.01212 -0.01177 -0.03759 D104 3.14025 -0.00046 0.00000 -0.00279 -0.00260 3.13764 D105 -0.00180 0.00133 0.00000 0.01249 0.01261 0.01081 D106 3.11568 -0.00007 0.00000 0.00330 0.00358 3.11926 D107 -3.11596 0.00226 0.00000 0.01443 0.01423 -3.10173 D108 0.00152 0.00085 0.00000 0.00524 0.00520 0.00671 Item Value Threshold Converged? Maximum Force 0.016522 0.002500 NO RMS Force 0.003031 0.001667 NO Maximum Displacement 0.444054 0.010000 NO RMS Displacement 0.106085 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.991924 0.000000 3 P 2.974246 5.042877 0.000000 4 O 1.620510 1.638018 3.507430 0.000000 5 O 1.633900 4.140171 1.639687 2.510541 0.000000 6 O 3.401749 1.596268 5.270336 2.505189 4.645458 7 O 1.601646 3.444617 3.196972 2.493475 2.566308 8 O 3.336502 1.617015 5.999687 2.581710 4.766463 9 O 4.102216 6.219396 1.604923 4.630682 2.483415 10 O 3.403371 4.417924 1.613747 3.145259 2.502244 11 O 8.436768 7.399447 10.169995 8.271394 9.782014 12 O 7.574660 6.013143 8.946486 7.000206 8.753502 13 O 4.943828 4.240319 7.049743 4.897123 6.394020 14 O 1.470262 3.646261 4.129505 2.628526 2.564275 15 O 4.145625 1.472099 5.674623 2.562220 4.951195 16 O 3.598792 5.795775 1.471741 4.388119 2.651796 17 O 8.267223 8.198889 10.012849 8.644065 9.559764 18 N 9.088133 9.514674 11.464930 9.818763 10.477263 19 N 6.560308 6.353103 8.763713 6.882637 8.022415 20 N 8.370322 8.603670 10.494975 8.968210 9.746329 21 C 4.724912 2.655800 6.686380 3.893736 6.063442 22 C 6.197645 5.649624 8.166900 6.279102 7.602006 23 C 5.253323 3.904985 7.055263 4.801332 6.582131 24 C 7.274185 6.128513 9.229163 7.060535 8.696345 25 C 6.802644 5.209127 8.582461 6.284369 8.144258 26 C 7.704765 7.729060 9.714639 8.159684 9.078173 27 C 8.112744 8.369075 10.476193 8.740073 9.545042 28 C 6.273495 6.069843 8.789662 6.624573 7.820706 29 C 7.107325 7.167192 9.677215 7.622927 8.620775 30 H 2.179835 4.396978 3.340265 3.389230 2.837407 31 H 3.591979 2.182936 6.227276 2.868283 4.873038 32 H 4.164713 6.053749 2.181221 4.497336 2.583005 33 H 4.164225 4.981349 2.163901 3.881524 3.349444 34 H 8.683012 7.919172 10.459612 8.686531 10.037392 35 H 7.748478 5.898037 9.027715 6.983713 8.871131 36 H 9.829136 10.349487 12.071450 10.609999 11.165987 37 H 9.171627 9.629038 11.661121 9.919846 10.564244 38 H 5.469328 3.056215 7.147551 4.404787 6.665526 39 H 4.959730 2.796311 7.267176 4.177291 6.425549 40 H 6.423838 6.170376 8.055332 6.613667 7.684191 41 H 5.209056 4.169190 6.572027 4.807057 6.346366 42 H 7.588009 6.300134 9.794458 7.349231 9.100653 43 H 7.172609 5.194779 9.107415 6.483219 8.561778 44 H 5.580903 5.108083 8.232700 5.772804 7.182596 45 H 7.186386 7.263499 9.900211 7.710728 8.705530 6 7 8 9 10 6 O 0.000000 7 O 3.065310 0.000000 8 O 2.483009 3.933507 0.000000 9 O 6.695468 4.658825 7.097528 0.000000 10 O 4.696657 3.627553 5.701841 2.579596 0.000000 11 O 5.958132 7.293759 7.323062 11.759893 9.928641 12 O 4.544256 6.530170 6.434728 10.523231 8.339860 13 O 2.935484 3.992048 4.080079 8.575620 6.952180 14 O 4.235851 2.655389 3.313817 4.950263 4.751342 15 O 2.648626 4.725059 2.635372 6.672939 4.705181 16 O 5.637604 3.175258 6.697314 2.579256 2.632069 17 O 6.848583 7.018672 7.890375 11.529351 10.223113 18 N 8.774840 8.433265 8.484172 12.697591 12.049729 19 N 5.220945 5.588907 5.793815 10.234648 8.954636 20 N 7.553445 7.397494 7.892862 11.883927 10.927158 21 C 1.451397 4.252816 3.021584 8.137510 6.086927 22 C 4.297932 5.098472 5.427974 9.713152 8.146658 23 C 2.410033 4.343717 4.167130 8.606955 6.639569 24 C 4.768003 6.272351 5.951283 10.793254 8.983320 25 C 3.816393 5.891265 5.343552 10.141390 8.092397 26 C 6.533097 6.609292 7.211560 11.181163 10.007485 27 C 7.527809 7.365756 7.442495 11.788545 10.953141 28 C 5.232942 5.603202 5.193915 10.168015 9.034112 29 C 6.476500 6.546040 6.122198 10.969835 10.069986 30 H 3.962603 0.977934 4.734088 4.713515 4.121422 31 H 3.372686 4.510053 0.977492 7.142107 5.966859 32 H 6.751416 5.008480 6.900162 0.976857 2.754587 33 H 5.017650 4.069501 6.360515 3.098897 0.978288 34 H 6.499359 7.502264 7.727612 12.036982 10.360012 35 H 4.536355 6.822457 6.453370 10.569025 8.258731 36 H 9.528593 9.075857 9.389081 13.310950 12.698043 37 H 9.044641 8.683621 8.472780 12.820557 12.278887 38 H 2.075827 5.053513 3.688268 8.566911 6.320653 39 H 2.098649 4.710278 2.573656 8.650002 6.761040 40 H 4.717688 5.122877 6.151805 9.622986 8.088995 41 H 2.573702 4.095742 4.754881 8.158229 6.123772 42 H 5.125187 6.761446 5.867518 11.318268 9.564383 43 H 4.022549 6.469543 5.211033 10.619914 8.519721 44 H 4.409737 5.091777 4.149973 9.589999 8.373127 45 H 6.801066 6.859564 6.034888 11.099806 10.325092 11 12 13 14 15 11 O 0.000000 12 O 2.627357 0.000000 13 O 3.560485 3.497342 0.000000 14 O 8.857434 8.329350 5.309032 0.000000 15 O 8.267497 6.555365 5.431046 4.831185 0.000000 16 O 9.768659 8.731315 6.892701 4.721930 6.606822 17 O 2.831877 4.998926 3.975385 8.439907 9.398860 18 N 6.656226 8.687956 6.222019 8.485584 10.842691 19 N 3.260334 4.740907 2.344359 6.549042 7.607910 20 N 4.626279 6.753494 4.718508 8.135627 9.914202 21 C 4.871761 3.460134 2.400477 5.353359 3.398276 22 C 2.453400 3.355836 1.415721 6.498131 6.799523 23 C 3.554843 2.462659 1.431726 5.893667 4.813654 24 C 1.397629 2.458705 2.352020 7.629445 7.040158 25 C 2.456168 1.408562 2.408067 7.367841 5.907189 26 C 3.414206 5.434823 3.623954 7.687074 8.994920 27 C 5.410598 7.347068 4.889761 7.661928 9.687571 28 C 4.347983 5.601853 2.749609 5.987572 7.342526 29 C 5.339470 6.881255 4.097422 6.589356 8.456194 30 H 7.535513 7.028328 4.372222 2.924445 5.695236 31 H 8.248902 7.381139 5.017164 3.320055 2.849197 32 H 12.113841 10.806429 8.837554 4.902047 6.362005 33 H 9.899181 8.208115 7.165541 5.570617 5.213623 34 H 0.974304 3.547641 3.836602 9.003979 8.896185 35 H 3.515566 0.967965 4.086167 8.569675 6.225909 36 H 6.967615 9.150063 6.876393 9.278796 11.693300 37 H 7.411041 9.323361 6.680708 8.421434 10.940638 38 H 5.184082 3.300411 3.342960 6.210127 3.325754 39 H 5.053034 4.052208 2.570306 5.299574 3.547144 40 H 2.523216 3.419477 2.098237 6.863181 7.327334 41 H 3.864472 2.445497 2.080288 6.068590 5.035485 42 H 2.076675 3.276356 2.777060 7.764059 7.185183 43 H 3.101441 2.063528 3.048812 7.653010 5.712579 44 H 4.645741 5.405574 2.369262 5.294481 6.346704 45 H 6.278740 7.667134 4.759104 6.469513 8.519107 16 17 18 19 20 16 O 0.000000 17 O 9.372764 0.000000 18 N 11.065857 4.603515 0.000000 19 N 8.405564 2.281200 4.066609 0.000000 20 N 9.963995 2.318640 2.288668 2.401409 0.000000 21 C 6.940924 6.194105 8.342337 4.620755 7.019423 22 C 7.820836 2.618216 5.529571 1.469025 3.701178 23 C 6.992293 4.817163 7.554195 3.571887 5.941460 24 C 8.975085 3.153770 6.287925 2.523926 4.470964 25 C 8.471534 4.543003 7.649816 3.724014 5.910827 26 C 9.180455 1.240416 3.555795 1.439353 1.366798 27 C 10.087554 3.491802 1.362421 2.704667 1.325412 28 C 8.604852 3.523979 3.633515 1.361854 2.783974 29 C 9.469459 4.032184 2.424116 2.367086 2.435171 30 H 2.975116 6.899669 8.175605 5.626464 7.182249 31 H 7.074628 8.751964 8.981865 6.599601 8.592601 32 H 3.420370 11.999830 13.011699 10.564745 12.284400 33 H 2.709309 10.269637 12.432418 9.185849 11.159911 34 H 9.976641 2.001726 5.931283 2.917111 3.836659 35 H 8.927189 5.957068 9.514405 5.560429 7.648858 36 H 11.569536 4.686654 1.015529 4.627654 2.457871 37 H 11.356578 5.519081 1.012608 4.689391 3.224941 38 H 7.464235 6.894010 9.296454 5.506839 7.900463 39 H 7.607020 6.291769 7.895090 4.471246 6.806778 40 H 7.527631 2.281314 5.900873 2.082386 3.854724 41 H 6.375382 5.012892 8.149682 4.129135 6.389533 42 H 9.644720 3.556021 5.888974 2.567218 4.361338 43 H 9.149633 5.330333 8.009702 4.307806 6.467675 44 H 8.213116 4.357301 4.569953 2.082127 3.869039 45 H 9.816186 5.120559 2.711727 3.359139 3.417671 21 22 23 24 25 21 C 0.000000 22 C 3.588578 0.000000 23 C 1.513377 2.294312 0.000000 24 C 3.653858 1.540538 2.443523 0.000000 25 C 2.568931 2.439608 1.564698 1.559010 0.000000 26 C 5.940202 2.448182 4.736571 3.258383 4.669793 27 C 7.049891 4.168475 6.206696 4.967146 6.308707 28 C 4.713730 2.498028 4.056921 3.378738 4.377061 29 C 6.022908 3.739563 5.420099 4.550237 5.675919 30 H 5.041077 5.290833 4.918099 6.604762 6.412866 31 H 3.955382 6.341444 5.141132 6.866136 6.281245 32 H 8.202410 10.052304 8.831245 11.075403 10.364481 33 H 6.320155 8.275477 6.743164 9.060114 8.125346 34 H 5.508072 2.510706 4.150497 1.923707 3.270968 35 H 3.444850 4.177668 2.838020 3.262511 1.939847 36 H 9.088354 6.047117 8.187758 6.784749 8.215910 37 H 8.663513 6.154778 8.027840 6.913829 8.197667 38 H 1.096254 4.360587 2.148754 4.112575 2.734135 39 H 1.093460 3.714725 2.151303 3.719198 2.901763 40 H 4.182517 1.094714 2.741530 2.153406 2.922865 41 H 2.155267 2.756525 1.098174 3.055463 2.164319 42 H 3.925420 2.136615 3.039962 1.102592 2.178964 43 H 2.598028 3.236758 2.211004 2.181604 1.099397 44 H 3.917830 2.668488 3.567774 3.439726 4.076749 45 H 6.421105 4.633147 6.048320 5.387296 6.383387 26 27 28 29 30 26 C 0.000000 27 C 2.333395 0.000000 28 C 2.442248 2.385393 0.000000 29 C 2.805170 1.439035 1.363263 0.000000 30 H 6.486602 7.182884 5.684952 6.502980 0.000000 31 H 8.007265 8.031581 5.873604 6.667861 5.272917 32 H 11.593746 12.108164 10.400234 11.197822 5.193089 33 H 10.171181 11.297231 9.402405 10.489199 4.505295 34 H 2.697324 4.745057 4.084719 4.899440 7.630343 35 H 6.345896 8.172329 6.304673 7.606670 7.417498 36 H 3.822911 2.049218 4.431373 3.337407 8.750576 37 H 4.406015 2.085099 3.988880 2.645193 8.444139 38 H 6.766321 7.991856 5.678432 6.992918 5.888225 39 H 5.864869 6.661373 4.285464 5.508402 5.471341 40 H 2.520999 4.580297 3.309783 4.419117 5.191040 41 H 5.118931 6.799253 4.800083 6.144849 4.624701 42 H 3.378704 4.633113 3.047657 4.095018 7.120771 43 H 5.334483 6.712549 4.704965 5.948287 7.080079 44 H 3.400269 3.407562 1.087525 2.161786 5.333061 45 H 3.894156 2.221345 2.138458 1.089253 6.845204 31 32 33 34 35 31 H 0.000000 32 H 6.826089 0.000000 33 H 6.717254 3.430907 0.000000 34 H 8.634712 12.427866 10.354058 0.000000 35 H 7.363714 10.795092 8.105808 4.463055 0.000000 36 H 9.918008 13.678938 13.033646 6.151998 10.019146 37 H 8.870243 13.077172 12.731442 6.748780 10.104282 38 H 4.528503 8.592489 6.463759 5.949598 2.981152 39 H 3.449306 8.641727 7.109615 5.622634 4.079070 40 H 7.083108 10.058436 8.112048 2.474675 4.312174 41 H 5.723311 8.467990 6.091365 4.453424 2.805433 42 H 6.709861 11.532501 9.730361 2.399869 3.927379 43 H 6.080832 10.750340 8.613820 3.926455 2.177045 44 H 4.824772 9.741967 8.796794 4.601968 5.980130 45 H 6.436151 11.251893 10.830649 5.900450 8.322263 36 37 38 39 40 36 H 0.000000 37 H 1.751132 0.000000 38 H 10.025840 9.636892 0.000000 39 H 8.709738 8.121069 1.787291 0.000000 40 H 6.273622 6.626073 4.881537 4.529108 0.000000 41 H 8.706879 8.686623 2.556995 3.057178 2.772076 42 H 6.464753 6.421865 4.407200 3.675746 3.003311 43 H 8.642704 8.469872 2.547776 2.639721 3.906506 44 H 5.431215 4.773654 4.904214 3.364647 3.616550 45 H 3.721036 2.505184 7.398068 5.772190 5.386380 41 42 43 44 45 41 H 0.000000 42 H 3.876509 0.000000 43 H 2.992919 2.288059 0.000000 44 H 4.421742 3.070048 4.261212 0.000000 45 H 6.839032 4.820025 6.525686 2.522452 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.826523 -1.121582 0.603357 2 15 0 1.995736 1.541131 1.685653 3 15 0 5.001373 -1.052135 -1.424288 4 8 0 3.015932 0.420497 1.063974 5 8 0 4.311736 -1.452827 0.008339 6 8 0 0.944580 1.710153 0.496294 7 8 0 1.892191 -0.954179 -0.686708 8 8 0 1.110124 0.740120 2.775979 9 8 0 6.465703 -1.672416 -1.208032 10 8 0 5.147976 0.544912 -1.245045 11 8 0 -4.641485 2.178097 -1.522677 12 8 0 -2.541581 3.756109 -1.580004 13 8 0 -1.718490 0.666216 -0.163498 14 8 0 2.447469 -2.076907 1.654710 15 8 0 2.739407 2.718622 2.162668 16 8 0 4.326822 -1.529002 -2.642319 17 8 0 -4.979909 -0.580902 -2.063899 18 7 0 -5.835681 -3.828814 1.084288 19 7 0 -3.666449 -0.637689 -0.199637 20 7 0 -5.383812 -2.281294 -0.540212 21 6 0 -0.311003 2.409982 0.697054 22 6 0 -2.985375 0.527398 -0.779937 23 6 0 -1.273259 2.006407 -0.399076 24 6 0 -3.709125 1.864166 -0.529945 25 6 0 -2.551963 2.906338 -0.456692 26 6 0 -4.703924 -1.198984 -1.024458 27 6 0 -5.122239 -2.742925 0.674363 28 6 0 -3.430498 -1.105433 1.057419 29 6 0 -4.140536 -2.159739 1.550134 30 1 0 1.753840 -1.791886 -1.171953 31 1 0 1.626965 0.506374 3.572050 32 1 0 6.868562 -1.414093 -0.356431 33 1 0 5.168475 0.991716 -2.115099 34 1 0 -5.169447 1.375031 -1.682706 35 1 0 -2.066152 4.564134 -1.339136 36 1 0 -6.490110 -4.249316 0.431449 37 1 0 -5.677027 -4.269128 1.982245 38 1 0 -0.117399 3.487676 0.643506 39 1 0 -0.730258 2.164208 1.676582 40 1 0 -2.915622 0.368772 -1.860849 41 1 0 -0.781192 2.070590 -1.378738 42 1 0 -4.179908 1.788475 0.464210 43 1 0 -2.658818 3.497715 0.463922 44 1 0 -2.638460 -0.606222 1.610750 45 1 0 -3.942602 -2.551893 2.546884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1970375 0.0658329 0.0596768 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3721.3775587719 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.25549382 A.U. after 13 cycles Convg = 0.4194D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014824182 RMS 0.002486834 Step number 11 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.89D-01 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00363 0.00541 0.00955 0.01345 Eigenvalues --- 0.01556 0.02014 0.02366 0.02577 0.02602 Eigenvalues --- 0.02648 0.02667 0.02875 0.02916 0.03109 Eigenvalues --- 0.03244 0.03288 0.03772 0.04322 0.04937 Eigenvalues --- 0.05137 0.05266 0.05284 0.05314 0.05329 Eigenvalues --- 0.05393 0.05423 0.05443 0.05464 0.05473 Eigenvalues --- 0.05527 0.05609 0.05791 0.05833 0.05973 Eigenvalues --- 0.06060 0.06842 0.07763 0.08313 0.10311 Eigenvalues --- 0.11604 0.13328 0.13492 0.13628 0.13815 Eigenvalues --- 0.13886 0.14110 0.14701 0.14773 0.14971 Eigenvalues --- 0.15405 0.15613 0.15957 0.15991 0.15997 Eigenvalues --- 0.16001 0.16001 0.16005 0.16011 0.16113 Eigenvalues --- 0.16275 0.16283 0.16513 0.17383 0.19501 Eigenvalues --- 0.20178 0.20748 0.21336 0.21431 0.21739 Eigenvalues --- 0.21872 0.21967 0.22132 0.22460 0.22556 Eigenvalues --- 0.23842 0.24574 0.24864 0.24964 0.25004 Eigenvalues --- 0.25014 0.25470 0.27001 0.27530 0.28128 Eigenvalues --- 0.31225 0.33741 0.33972 0.34212 0.34281 Eigenvalues --- 0.34346 0.34690 0.37543 0.38425 0.39552 Eigenvalues --- 0.41230 0.41495 0.43121 0.48326 0.48816 Eigenvalues --- 0.49180 0.50191 0.51138 0.52468 0.54922 Eigenvalues --- 0.56435 0.59851 0.60795 0.61066 0.62074 Eigenvalues --- 0.66657 0.67949 0.73331 0.77000 0.77127 Eigenvalues --- 0.77195 0.81052 0.92080 0.92772 0.93576 Eigenvalues --- 0.94863 0.96491 0.97577 0.98367 0.99950 Eigenvalues --- 1.00100 1.00396 1.01657 1.434851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.927 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.73610 0.26390 Cosine: 0.927 > 0.500 Length: 1.079 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.21200572 RMS(Int)= 0.01595735 Iteration 2 RMS(Cart)= 0.03938590 RMS(Int)= 0.00054992 Iteration 3 RMS(Cart)= 0.00123790 RMS(Int)= 0.00024273 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00024273 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06232 -0.00452 -0.00503 0.00048 -0.00454 3.05778 R2 3.08762 -0.00364 -0.00272 0.00190 -0.00082 3.08680 R3 3.02667 -0.00112 0.00086 -0.00057 0.00030 3.02697 R4 2.77839 -0.00133 -0.00066 0.00058 -0.00008 2.77831 R5 3.09541 -0.00341 -0.00192 0.00274 0.00082 3.09623 R6 3.01651 -0.00333 -0.00193 -0.00045 -0.00237 3.01414 R7 3.05572 -0.00190 0.00205 -0.00607 -0.00402 3.05170 R8 2.78186 -0.00104 -0.00077 0.00091 0.00014 2.78201 R9 3.09856 -0.00336 -0.00098 0.00326 0.00228 3.10084 R10 3.03286 -0.00181 0.00141 -0.00914 -0.00773 3.02514 R11 3.04954 -0.00150 0.00067 -0.00600 -0.00532 3.04422 R12 2.78119 -0.00167 -0.00170 0.00234 0.00064 2.78183 R13 2.74274 -0.00302 -0.00159 0.00624 0.00465 2.74739 R14 1.84803 -0.00418 -0.00444 0.00060 -0.00383 1.84419 R15 1.84719 -0.00487 -0.00510 0.00005 -0.00505 1.84214 R16 1.84599 -0.00402 -0.00424 -0.00071 -0.00495 1.84104 R17 1.84870 -0.00545 -0.00566 -0.00051 -0.00617 1.84253 R18 2.64114 -0.00016 0.00398 -0.01700 -0.01302 2.62812 R19 1.84117 0.00232 -0.00081 0.01623 0.01542 1.85659 R20 2.66180 0.00227 0.00360 0.00321 0.00681 2.66860 R21 1.82919 0.00039 0.00079 -0.00178 -0.00099 1.82820 R22 2.67532 -0.00022 0.00356 -0.01290 -0.00908 2.66625 R23 2.70557 -0.00104 -0.00233 0.00440 0.00192 2.70749 R24 2.34405 -0.01140 -0.00831 0.02168 0.01336 2.35741 R25 2.57460 -0.00636 -0.00580 -0.00029 -0.00609 2.56851 R26 1.91907 -0.00552 -0.00587 0.00018 -0.00569 1.91338 R27 1.91355 -0.00521 -0.00545 0.00040 -0.00505 1.90850 R28 2.77606 -0.00160 -0.00791 0.02196 0.01406 2.79011 R29 2.71998 0.00011 0.00110 -0.01844 -0.01732 2.70266 R30 2.57353 -0.00456 -0.00209 -0.00611 -0.00811 2.56542 R31 2.58287 -0.00903 -0.00700 -0.01491 -0.02200 2.56087 R32 2.50467 -0.00176 -0.00151 0.00502 0.00341 2.50808 R33 2.85987 -0.00071 -0.00070 -0.00220 -0.00291 2.85696 R34 2.07162 -0.00024 -0.00029 -0.00080 -0.00109 2.07053 R35 2.06634 0.00037 0.00031 -0.00065 -0.00034 2.06600 R36 2.91120 0.00395 0.00318 0.00781 0.01132 2.92251 R37 2.06871 -0.00026 0.00056 0.00254 0.00311 2.07182 R38 2.95685 -0.00025 -0.00196 0.00421 0.00187 2.95872 R39 2.07525 -0.00009 0.00013 -0.00265 -0.00251 2.07273 R40 2.94610 -0.00226 -0.00535 -0.00176 -0.00716 2.93894 R41 2.08360 0.00119 0.00074 0.00293 0.00367 2.08727 R42 2.07756 -0.00008 -0.00014 -0.00218 -0.00232 2.07524 R43 2.71938 -0.00509 -0.00424 -0.00786 -0.01210 2.70728 R44 2.57619 -0.00361 -0.00155 0.00503 0.00357 2.57976 R45 2.05512 -0.00274 -0.00545 -0.00227 -0.00772 2.04740 R46 2.05839 -0.00419 -0.00639 -0.00044 -0.00683 2.05156 A1 1.76215 -0.00105 0.00173 -0.01450 -0.01272 1.74943 A2 1.76978 -0.00073 0.00162 -0.00462 -0.00296 1.76682 A3 2.03219 0.00046 0.00095 0.00834 0.00929 2.04148 A4 1.83189 0.00037 0.00307 0.00662 0.00969 1.84158 A5 1.94232 0.00047 -0.00167 0.00588 0.00423 1.94655 A6 2.08689 0.00022 -0.00443 -0.00401 -0.00845 2.07844 A7 1.77194 -0.00147 0.00306 -0.00765 -0.00459 1.76735 A8 1.83188 0.00059 0.00118 0.01059 0.01179 1.84367 A9 1.93432 0.00034 0.00002 0.00025 0.00026 1.93458 A10 1.76624 0.00010 0.00315 -0.00020 0.00297 1.76921 A11 2.08220 0.00054 -0.00233 0.00095 -0.00139 2.08081 A12 2.04251 -0.00024 -0.00384 -0.00323 -0.00707 2.03544 A13 1.74322 0.00035 0.00065 -0.00076 -0.00012 1.74310 A14 1.75484 -0.00024 0.00059 0.00761 0.00819 1.76303 A15 2.03885 -0.00025 -0.00106 -0.00329 -0.00435 2.03450 A16 1.85942 0.00038 0.00125 0.00184 0.00308 1.86250 A17 1.98720 0.00032 0.00105 0.00525 0.00630 1.99350 A18 2.04230 -0.00047 -0.00204 -0.00913 -0.01117 2.03113 A19 2.32692 -0.00120 -0.01466 -0.03234 -0.04700 2.27993 A20 2.27964 -0.00217 -0.01439 -0.04433 -0.05872 2.22092 A21 2.11491 -0.00187 -0.01485 -0.01803 -0.03288 2.08203 A22 1.97432 -0.00009 -0.00442 -0.00456 -0.00898 1.96534 A23 1.95844 0.00014 -0.00169 -0.00145 -0.00314 1.95530 A24 1.97310 -0.00010 0.00232 0.01064 0.01296 1.98606 A25 1.93383 -0.00027 0.00170 -0.00236 -0.00066 1.93317 A26 1.86818 -0.00107 0.00221 -0.05258 -0.05037 1.81781 A27 1.88471 0.00084 -0.00077 0.00295 0.00218 1.88689 A28 1.87384 -0.00157 -0.00146 0.01703 0.01441 1.88825 A29 2.06469 -0.00026 0.00094 0.00054 0.00090 2.06560 A30 2.13098 0.00006 -0.00081 -0.00392 -0.00531 2.12567 A31 2.08402 0.00020 -0.00004 -0.00164 -0.00227 2.08174 A32 2.00104 0.01482 0.01701 -0.01320 0.00263 2.00367 A33 2.16120 -0.01300 -0.01699 0.01585 -0.00228 2.15892 A34 2.11753 -0.00182 0.00007 -0.00948 -0.01042 2.10710 A35 2.09705 0.00039 0.00607 -0.00750 -0.00181 2.09524 A36 1.89788 0.00029 0.00515 0.00672 0.01189 1.90977 A37 1.89070 -0.00005 -0.00303 -0.00249 -0.00554 1.88517 A38 1.92541 -0.00093 -0.00034 -0.00215 -0.00244 1.92297 A39 1.91672 0.00073 -0.00465 0.00098 -0.00368 1.91304 A40 1.92314 -0.00011 0.00134 -0.00567 -0.00431 1.91882 A41 1.90968 0.00010 0.00138 0.00270 0.00407 1.91375 A42 1.89721 -0.00426 -0.00138 -0.02684 -0.02811 1.86910 A43 1.83866 0.00088 -0.00235 0.00560 0.00292 1.84158 A44 1.96831 0.00071 0.00247 -0.01136 -0.00882 1.95948 A45 1.98918 0.00320 -0.00231 0.00030 -0.00198 1.98719 A46 1.88038 0.00004 0.00016 0.01795 0.01790 1.89828 A47 1.89220 -0.00046 0.00339 0.01342 0.01664 1.90884 A48 1.90517 -0.00086 0.00123 -0.00631 -0.00460 1.90057 A49 1.86534 0.00141 0.00061 0.00777 0.00737 1.87270 A50 1.91860 -0.00053 0.00092 -0.00568 -0.00457 1.91403 A51 1.97459 0.00035 -0.00804 -0.00587 -0.01346 1.96113 A52 1.92372 -0.00015 0.00384 0.00531 0.00897 1.93269 A53 1.87519 -0.00019 0.00140 0.00481 0.00631 1.88150 A54 1.97474 0.00232 0.00401 0.01310 0.01731 1.99205 A55 1.95883 -0.00153 -0.00513 0.00866 0.00375 1.96258 A56 1.95091 0.00078 -0.00051 0.00662 0.00606 1.95697 A57 1.81211 -0.00147 0.00078 -0.00498 -0.00489 1.80722 A58 1.86225 0.00014 -0.00054 -0.01128 -0.01181 1.85043 A59 1.89700 -0.00039 0.00164 -0.01472 -0.01307 1.88392 A60 1.95015 0.00059 0.00309 -0.01292 -0.00946 1.94069 A61 1.95119 -0.00136 -0.00278 0.00828 0.00594 1.95714 A62 1.92197 0.00085 -0.00067 0.00010 -0.00081 1.92116 A63 1.79654 0.00071 0.00082 0.00404 0.00370 1.80024 A64 1.93689 -0.00085 -0.00083 0.00231 0.00177 1.93866 A65 1.90370 -0.00001 0.00036 -0.00133 -0.00068 1.90302 A66 2.03338 0.00835 0.00256 0.00945 0.01263 2.04601 A67 2.19049 -0.00833 -0.00312 -0.02513 -0.02764 2.16285 A68 2.05366 0.00054 -0.00433 0.01678 0.01283 2.06648 A69 2.03753 0.00021 0.00135 -0.00168 -0.00026 2.03727 A70 2.09109 -0.00052 0.00024 0.00792 0.00823 2.09932 A71 2.15457 0.00031 -0.00160 -0.00625 -0.00803 2.14654 A72 2.10481 0.00127 0.00215 -0.00193 0.00035 2.10516 A73 2.02436 -0.00111 0.00131 0.00192 0.00315 2.02751 A74 2.15368 -0.00018 -0.00345 0.00022 -0.00331 2.15037 A75 2.03619 -0.00091 -0.00189 0.00407 0.00221 2.03840 A76 2.13526 0.00032 0.00091 0.00061 0.00150 2.13676 A77 2.11124 0.00056 0.00104 -0.00458 -0.00355 2.10769 D1 3.07357 0.00015 -0.00106 0.11248 0.11144 -3.09817 D2 1.19043 0.00024 -0.00524 0.11073 0.10547 1.29591 D3 -1.10446 0.00024 -0.00142 0.11402 0.11259 -0.99187 D4 -1.35832 -0.00108 0.00744 -0.20709 -0.19962 -1.55794 D5 0.47567 -0.00210 0.01063 -0.21501 -0.20443 0.27124 D6 2.75708 -0.00122 0.00612 -0.21116 -0.20502 2.55206 D7 3.02209 -0.00075 0.00104 0.04409 0.04511 3.06720 D8 1.19376 0.00051 -0.00225 0.05931 0.05706 1.25082 D9 -1.00024 -0.00062 0.00057 0.04834 0.04893 -0.95131 D10 -1.09727 -0.00094 0.00322 -0.12132 -0.11809 -1.21535 D11 0.73616 -0.00116 0.00799 -0.12107 -0.11311 0.62305 D12 2.95657 -0.00084 0.00406 -0.11771 -0.11364 2.84293 D13 2.91950 0.00068 -0.00252 0.08254 0.07999 2.99949 D14 1.03465 0.00043 -0.00556 0.07351 0.06797 1.10262 D15 -1.23363 0.00028 -0.00148 0.07738 0.07591 -1.15772 D16 1.25075 0.00111 -0.00468 0.11133 0.10663 1.35739 D17 3.08841 -0.00027 0.00002 0.10600 0.10603 -3.08875 D18 -0.90176 0.00035 -0.00313 0.10480 0.10169 -0.80007 D19 3.09280 -0.00021 0.00053 0.03055 0.03108 3.12388 D20 1.18962 -0.00064 -0.00110 0.02693 0.02583 1.21545 D21 -1.03953 0.00031 0.00172 0.03476 0.03648 -1.00305 D22 -0.86095 0.00001 -0.00094 0.02749 0.02656 -0.83440 D23 0.95786 -0.00003 0.00025 0.03586 0.03611 0.99397 D24 -3.04772 -0.00009 -0.00064 0.02923 0.02859 -3.01912 D25 -2.70413 0.00095 -0.00310 0.16884 0.16575 -2.53838 D26 1.76866 0.00056 -0.00435 0.16650 0.16214 1.93080 D27 -0.47725 0.00015 -0.00527 0.16486 0.15958 -0.31767 D28 -2.80147 0.00042 -0.00511 0.07964 0.07453 -2.72694 D29 1.39930 -0.00058 -0.00068 0.07606 0.07538 1.47469 D30 -0.69059 -0.00011 -0.00031 0.07558 0.07526 -0.61533 D31 0.81581 -0.00173 -0.00745 -0.08422 -0.09148 0.72433 D32 2.85954 -0.00310 -0.00733 -0.07576 -0.08322 2.77631 D33 -1.28703 -0.00415 -0.00927 -0.08375 -0.09308 -1.38011 D34 -1.52008 -0.00004 0.00423 -0.17237 -0.16862 -1.68871 D35 2.76004 -0.00045 0.00303 -0.17450 -0.17099 2.58905 D36 0.64085 -0.00010 0.00487 -0.17846 -0.17357 0.46728 D37 -2.81372 -0.00176 0.00359 0.04822 0.05199 -2.76173 D38 -0.67522 0.00024 -0.00119 0.03728 0.03643 -0.63879 D39 1.38546 0.00062 0.00277 0.05091 0.05362 1.43907 D40 2.69353 0.00074 -0.00441 -0.08717 -0.09162 2.60191 D41 0.55222 -0.00004 0.00421 -0.08111 -0.07713 0.47509 D42 -1.47767 -0.00032 0.00173 -0.08816 -0.08631 -1.56397 D43 0.04900 0.00020 -0.00149 0.02504 0.02352 0.07252 D44 -3.09065 -0.00033 -0.00034 0.03292 0.03253 -3.05811 D45 3.10024 0.00016 -0.00033 -0.03983 -0.04011 3.06013 D46 -0.03940 -0.00037 0.00082 -0.03195 -0.03110 -0.07050 D47 -2.76025 -0.00196 -0.00696 -0.24549 -0.25249 -3.01274 D48 1.47829 -0.00214 -0.00176 -0.23461 -0.23644 1.24185 D49 -0.62212 -0.00361 -0.00469 -0.26437 -0.26923 -0.89135 D50 0.46929 -0.00213 -0.00826 -0.15720 -0.16531 0.30398 D51 -1.57536 -0.00231 -0.00306 -0.14632 -0.14926 -1.72462 D52 2.60742 -0.00377 -0.00599 -0.17607 -0.18205 2.42537 D53 -0.10114 0.00203 -0.01874 0.02289 0.00411 -0.09702 D54 -3.13496 -0.00279 0.01116 0.01411 0.02524 -3.10972 D55 2.95494 0.00154 -0.01835 -0.06154 -0.07981 2.87513 D56 -0.07888 -0.00329 0.01155 -0.07033 -0.05869 -0.13757 D57 3.09410 0.00229 -0.00181 -0.05240 -0.05402 3.04007 D58 -0.07447 0.00153 -0.00151 -0.04352 -0.04485 -0.11932 D59 0.04609 0.00138 -0.00393 0.04162 0.03744 0.08353 D60 -3.12248 0.00061 -0.00363 0.05050 0.04661 -3.07587 D61 -2.97052 -0.00350 0.02036 0.04130 0.06178 -2.90874 D62 0.05256 0.00302 -0.01172 0.05367 0.04212 0.09467 D63 -3.13573 -0.00150 0.00610 -0.00270 0.00345 -3.13228 D64 0.00383 -0.00094 0.00492 -0.01088 -0.00581 -0.00198 D65 1.27003 -0.00182 0.00987 -0.07906 -0.06890 1.20113 D66 -2.93869 -0.00041 0.00645 -0.07729 -0.07116 -3.00985 D67 -0.83884 -0.00053 0.00546 -0.07134 -0.06590 -0.90474 D68 -2.94708 -0.00129 0.00650 -0.07752 -0.07072 -3.01780 D69 -0.87262 0.00012 0.00308 -0.07576 -0.07298 -0.94560 D70 1.22723 0.00000 0.00209 -0.06981 -0.06772 1.15952 D71 -0.84224 -0.00078 0.00609 -0.07716 -0.07075 -0.91300 D72 1.23222 0.00063 0.00267 -0.07539 -0.07301 1.15921 D73 -2.95112 0.00051 0.00168 -0.06944 -0.06775 -3.01886 D74 2.64637 -0.00133 -0.00453 0.03466 0.03009 2.67645 D75 0.51819 0.00021 -0.00101 0.02007 0.01899 0.53718 D76 -1.48426 0.00124 -0.00297 0.04340 0.04039 -1.44387 D77 -1.55860 -0.00420 -0.00899 0.00552 -0.00352 -1.56212 D78 2.59640 -0.00265 -0.00547 -0.00908 -0.01461 2.58179 D79 0.59395 -0.00162 -0.00743 0.01425 0.00678 0.60074 D80 0.53516 -0.00242 -0.00789 0.03794 0.03008 0.56525 D81 -1.59302 -0.00088 -0.00437 0.02334 0.01899 -1.57403 D82 2.68772 0.00015 -0.00633 0.04667 0.04039 2.72811 D83 -2.29770 0.00076 -0.00329 0.08506 0.08195 -2.21575 D84 -0.20138 -0.00014 -0.00455 0.09087 0.08647 -0.11491 D85 1.83298 -0.00014 -0.00406 0.09256 0.08850 1.92147 D86 1.88814 0.00068 -0.00049 0.09121 0.09080 1.97894 D87 -2.29873 -0.00022 -0.00175 0.09702 0.09532 -2.20341 D88 -0.26437 -0.00023 -0.00125 0.09870 0.09734 -0.16703 D89 -0.23915 0.00077 -0.00117 0.08490 0.08372 -0.15544 D90 1.85717 -0.00012 -0.00243 0.09071 0.08824 1.94541 D91 -2.39166 -0.00013 -0.00194 0.09240 0.09026 -2.30140 D92 -0.22651 -0.00044 0.00281 -0.08956 -0.08678 -0.31328 D93 -2.32211 -0.00089 0.00004 -0.08076 -0.08072 -2.40283 D94 1.90321 -0.00028 0.00041 -0.08489 -0.08435 1.81886 D95 1.91222 0.00059 0.00532 -0.07208 -0.06679 1.84543 D96 -0.18339 0.00013 0.00256 -0.06328 -0.06074 -0.24412 D97 -2.24125 0.00075 0.00292 -0.06741 -0.06436 -2.30561 D98 -2.39340 -0.00011 0.00577 -0.09332 -0.08763 -2.48103 D99 1.79418 -0.00056 0.00301 -0.08452 -0.08157 1.71261 D100 -0.26368 0.00005 0.00337 -0.08865 -0.08520 -0.34888 D101 3.10192 -0.00044 0.00170 -0.02674 -0.02500 3.07692 D102 -0.00604 0.00036 -0.00057 -0.02995 -0.03052 -0.03656 D103 -0.03759 -0.00101 0.00291 -0.01832 -0.01541 -0.05300 D104 3.13764 -0.00021 0.00064 -0.02152 -0.02093 3.11671 D105 0.01081 0.00065 -0.00312 0.00178 -0.00143 0.00938 D106 3.11926 -0.00015 -0.00089 0.00504 0.00410 3.12336 D107 -3.10173 0.00148 -0.00352 -0.00781 -0.01138 -3.11312 D108 0.00671 0.00069 -0.00129 -0.00455 -0.00585 0.00086 Item Value Threshold Converged? Maximum Force 0.014824 0.002500 NO RMS Force 0.002487 0.001667 NO Maximum Displacement 0.985526 0.010000 NO RMS Displacement 0.237846 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.958985 0.000000 3 P 2.933513 5.133167 0.000000 4 O 1.618107 1.638455 3.560992 0.000000 5 O 1.633467 4.120231 1.640894 2.495144 0.000000 6 O 3.411713 1.595012 5.354350 2.499868 4.673435 7 O 1.601804 3.454868 3.088291 2.488709 2.575601 8 O 3.256522 1.614889 5.987172 2.592017 4.691424 9 O 4.088074 6.254498 1.600833 4.641765 2.481119 10 O 3.374701 4.595900 1.610931 3.251854 2.509519 11 O 8.528329 7.322675 10.423172 8.300688 9.968322 12 O 7.670431 6.061425 9.177206 7.071391 8.918648 13 O 4.973165 4.157250 7.102995 4.882448 6.463634 14 O 1.470220 3.565753 4.070754 2.633916 2.567560 15 O 4.119807 1.472175 5.857801 2.562880 4.943781 16 O 3.520521 5.915892 1.472079 4.457610 2.649585 17 O 8.563539 8.132638 10.531790 8.804197 10.012615 18 N 8.942492 9.131294 11.381031 9.592705 10.398211 19 N 6.510100 6.133184 8.773930 6.776070 8.040149 20 N 8.436845 8.363129 10.690950 8.922746 9.925080 21 C 4.753780 2.631894 6.779428 3.888609 6.102886 22 C 6.251732 5.551890 8.292559 6.278312 7.725914 23 C 5.318866 3.884525 7.188801 4.824092 6.688256 24 C 7.298213 6.001658 9.364034 7.025680 8.785570 25 C 6.855544 5.167673 8.736628 6.291954 8.245319 26 C 7.830682 7.559110 9.982117 8.177162 9.320379 27 C 7.990261 8.016517 10.421580 8.539583 9.492927 28 C 5.957951 5.671819 8.487824 6.292313 7.537989 29 C 6.771786 6.717230 9.355957 7.259527 8.314394 30 H 2.172537 4.386898 3.206622 3.381732 2.867684 31 H 3.568599 2.176955 6.271946 2.927250 4.843084 32 H 4.173183 6.063616 2.184077 4.492711 2.578544 33 H 4.029634 5.114123 2.158560 3.924123 3.316213 34 H 8.697624 7.767483 10.626308 8.643685 10.152148 35 H 7.965472 6.086013 9.397999 7.184229 9.155486 36 H 9.787558 10.018124 12.128179 10.466317 11.219060 37 H 8.888475 9.177179 11.392353 9.586757 10.313283 38 H 5.473624 3.059921 7.230202 4.378992 6.672227 39 H 4.996729 2.734207 7.345981 4.171539 6.455278 40 H 6.565476 6.159550 8.290329 6.702317 7.922067 41 H 5.330498 4.212597 6.779499 4.884650 6.527803 42 H 7.485958 6.030148 9.793740 7.179862 9.045791 43 H 7.196083 5.121252 9.213398 6.451743 8.607008 44 H 5.061676 4.621743 7.704049 5.284043 6.675510 45 H 6.666393 6.704798 9.359869 7.195925 8.180884 6 7 8 9 10 6 O 0.000000 7 O 3.122487 0.000000 8 O 2.483416 3.889147 0.000000 9 O 6.730037 4.590673 7.071709 0.000000 10 O 4.742443 3.407665 5.810868 2.577018 0.000000 11 O 5.975528 7.533585 7.112759 11.995764 10.042359 12 O 4.607619 6.696984 6.418608 10.713148 8.443319 13 O 2.902111 4.113410 3.934035 8.627785 6.894697 14 O 4.205727 2.648950 3.165493 4.957899 4.759327 15 O 2.646515 4.754406 2.627891 6.768332 5.045228 16 O 5.798651 3.071386 6.643068 2.581305 2.620898 17 O 6.908972 7.522069 7.599141 12.077879 10.540771 18 N 8.589961 8.497100 7.913173 12.651954 11.888331 19 N 5.120045 5.689883 5.429983 10.262715 8.857235 20 N 7.471847 7.665899 7.444857 12.121731 10.978963 21 C 1.453858 4.353072 3.031703 8.178645 6.126512 22 C 4.278189 5.276781 5.214875 9.842528 8.140923 23 C 2.420973 4.492276 4.110687 8.708189 6.658442 24 C 4.732533 6.436118 5.726883 10.906470 9.001482 25 C 3.824394 6.045622 5.258461 10.255664 8.137468 26 C 6.499219 6.927582 6.841798 11.479172 10.116750 27 C 7.357467 7.443829 6.905223 11.766586 10.810771 28 C 4.983885 5.438805 4.675032 9.880659 8.689334 29 C 6.213480 6.396108 5.525629 10.664933 9.717398 30 H 4.009184 0.975905 4.641515 4.654416 3.874551 31 H 3.369077 4.511148 0.974820 7.177091 6.167914 32 H 6.745490 4.948062 6.896018 0.974238 2.777148 33 H 4.978473 3.688810 6.385808 3.163604 0.975022 34 H 6.449016 7.667733 7.425896 12.200452 10.386144 35 H 4.725968 7.097308 6.581287 10.886541 8.520559 36 H 9.388291 9.244546 8.851980 13.420065 12.645925 37 H 8.804938 8.609256 7.856410 12.579347 11.976773 38 H 2.073488 5.115141 3.757139 8.577859 6.354658 39 H 2.098926 4.833866 2.581265 8.681905 6.816933 40 H 4.764958 5.374579 6.002426 9.872084 8.156411 41 H 2.622158 4.280783 4.742497 8.331975 6.170293 42 H 4.981218 6.825387 5.510367 11.287832 9.475450 43 H 4.004843 6.599136 5.149312 10.672081 8.540664 44 H 4.063228 4.697390 3.592402 9.069281 7.845611 45 H 6.456773 6.538560 5.350380 10.563341 9.804804 11 12 13 14 15 11 O 0.000000 12 O 2.649537 0.000000 13 O 3.571603 3.468642 0.000000 14 O 8.816865 8.339065 5.272161 0.000000 15 O 8.158121 6.617360 5.331810 4.742050 0.000000 16 O 10.161095 9.105200 7.001921 4.545246 6.845468 17 O 2.569410 4.883717 4.018459 8.564132 9.267016 18 N 6.616818 8.645140 6.198219 8.190807 10.368289 19 N 3.280458 4.724484 2.322739 6.383114 7.353674 20 N 4.515094 6.675260 4.713515 8.048791 9.598245 21 C 4.846688 3.489965 2.396093 5.339016 3.331869 22 C 2.466751 3.322451 1.410918 6.450306 6.680389 23 C 3.583228 2.458504 1.432742 5.894706 4.776163 24 C 1.390740 2.463332 2.355793 7.546407 6.873029 25 C 2.450438 1.412165 2.416224 7.341202 5.836402 26 C 3.293608 5.358583 3.630749 7.662121 8.764394 27 C 5.382666 7.309576 4.866805 7.395195 9.258555 28 C 4.427877 5.615569 2.679566 5.567715 6.916037 29 C 5.388630 6.880953 4.042841 6.125008 7.949886 30 H 7.810571 7.203455 4.498412 2.891906 5.711638 31 H 7.982381 7.332085 4.868691 3.231701 2.804010 32 H 12.277961 10.926603 8.864418 4.976671 6.405440 33 H 9.898933 8.216441 6.950505 5.456177 5.582895 34 H 0.982463 3.533858 3.778090 8.880249 8.719417 35 H 3.458451 0.967443 4.128541 8.700931 6.428644 36 H 6.885335 9.085373 6.861136 9.081521 11.267054 37 H 7.409372 9.300214 6.642119 7.993290 10.398057 38 H 5.189657 3.365470 3.342395 6.185785 3.294581 39 H 4.937716 4.038962 2.589679 5.296819 3.390725 40 H 2.570602 3.373446 2.089290 6.891667 7.315476 41 H 3.966934 2.433701 2.076904 6.124186 5.086237 42 H 2.076366 3.298363 2.752710 7.557096 6.847851 43 H 3.059459 2.065132 3.095213 7.616471 5.572681 44 H 4.782425 5.458680 2.262882 4.700024 5.867713 45 H 6.351755 7.678347 4.684805 5.814813 7.901216 16 17 18 19 20 16 O 0.000000 17 O 10.038823 0.000000 18 N 11.000704 4.578810 0.000000 19 N 8.465600 2.287847 4.062368 0.000000 20 N 10.232601 2.297724 2.287254 2.392814 0.000000 21 C 7.125459 6.133593 8.188573 4.545943 6.900960 22 C 8.024028 2.633115 5.530894 1.476464 3.697191 23 C 7.228860 4.839952 7.510251 3.558932 5.917229 24 C 9.223618 2.932183 6.239240 2.533537 4.357052 25 C 8.749030 4.396253 7.596529 3.722803 5.816798 26 C 9.541020 1.247487 3.542135 1.430185 1.355155 27 C 10.063922 3.475898 1.359196 2.704583 1.327217 28 C 8.312823 3.514365 3.631601 1.357564 2.773270 29 C 9.149959 4.014107 2.421498 2.365234 2.425780 30 H 2.789246 7.502533 8.295666 5.758397 7.531285 31 H 7.056292 8.409933 8.321061 6.203848 8.081480 32 H 3.423590 12.468242 12.947718 10.566234 12.477518 33 H 2.664773 10.449067 12.120535 8.930223 11.057519 34 H 10.266698 1.637424 5.885552 2.882315 3.703882 35 H 9.444157 5.801695 9.452555 5.557096 7.545147 36 H 11.660780 4.659627 1.012517 4.617169 2.455740 37 H 11.077483 5.492600 1.009936 4.681314 3.218924 38 H 7.664460 6.829293 9.160575 5.458683 7.791958 39 H 7.752356 6.098792 7.679110 4.362946 6.596742 40 H 7.852158 2.502299 5.951317 2.103164 3.942786 41 H 6.713089 5.203233 8.181844 4.163310 6.475755 42 H 9.752857 3.235244 5.799331 2.565306 4.176847 43 H 9.378709 5.104233 7.951990 4.331186 6.341439 44 H 7.677861 4.349408 4.563097 2.077039 3.854598 45 H 9.255412 5.096906 2.712667 3.352053 3.407640 21 22 23 24 25 21 C 0.000000 22 C 3.565777 0.000000 23 C 1.511838 2.303352 0.000000 24 C 3.602148 1.546527 2.444935 0.000000 25 C 2.557023 2.436633 1.565690 1.555221 0.000000 26 C 5.851882 2.448864 4.730030 3.130488 4.577251 27 C 6.907240 4.173512 6.167258 4.925894 6.262658 28 C 4.580931 2.499402 4.000904 3.452195 4.414607 29 C 5.864069 3.742841 5.359923 4.584258 5.683196 30 H 5.136753 5.492299 5.071492 6.794217 6.580017 31 H 3.926950 6.108340 5.066077 6.591873 6.152276 32 H 8.195815 10.143782 8.883358 11.130710 10.417144 33 H 6.272330 8.114068 6.638243 8.957204 8.065686 34 H 5.433040 2.451162 4.123471 1.888799 3.237482 35 H 3.575853 4.174008 2.913041 3.234323 1.944099 36 H 8.944859 6.042639 8.151494 6.700855 8.137322 37 H 8.498450 6.153362 7.972894 6.900213 8.170469 38 H 1.095677 4.354918 2.144298 4.092121 2.745829 39 H 1.093279 3.663540 2.146698 3.602764 2.848617 40 H 4.201245 1.096358 2.772857 2.172184 2.922126 41 H 2.159378 2.805789 1.096844 3.102500 2.168991 42 H 3.788183 2.134172 2.991853 1.104533 2.167254 43 H 2.570979 3.257234 2.212243 2.176859 1.098168 44 H 3.783522 2.670003 3.497398 3.585287 4.178291 45 H 6.234039 4.630366 5.966791 5.444431 6.406378 26 27 28 29 30 26 C 0.000000 27 C 2.323610 0.000000 28 C 2.423334 2.383099 0.000000 29 C 2.785939 1.432630 1.365149 0.000000 30 H 6.880938 7.314707 5.529123 6.371234 0.000000 31 H 7.588708 7.419774 5.317584 6.002195 5.226626 32 H 11.839179 12.063468 10.108967 10.889795 5.155642 33 H 10.128147 11.003194 8.908041 9.991413 4.077263 34 H 2.528775 4.702940 4.120945 4.923335 7.832625 35 H 6.250664 8.121435 6.341983 7.615117 7.693560 36 H 3.808639 2.044408 4.423083 3.329811 8.992761 37 H 4.387382 2.076960 3.985377 2.641980 8.403836 38 H 6.687579 7.869955 5.589306 6.870326 5.951070 39 H 5.682546 6.458284 4.164650 5.337610 5.587744 40 H 2.640020 4.634252 3.284872 4.422987 5.471192 41 H 5.229394 6.833264 4.746834 6.108827 4.820527 42 H 3.176872 4.550615 3.152528 4.134511 7.215073 43 H 5.207693 6.665510 4.806697 5.999608 7.223787 44 H 3.380492 3.399562 1.083439 2.158133 4.926679 45 H 3.871236 2.213378 2.135014 1.085639 6.524620 31 32 33 34 35 31 H 0.000000 32 H 6.893225 0.000000 33 H 6.846190 3.527450 0.000000 34 H 8.280119 12.528005 10.252634 0.000000 35 H 7.453194 11.037354 8.295836 4.394183 0.000000 36 H 9.293687 13.759881 12.827707 6.065984 9.926021 37 H 8.154586 12.833988 12.282586 6.737806 10.071974 38 H 4.549759 8.541373 6.442460 5.914279 3.151873 39 H 3.390936 8.636016 7.076150 5.467732 4.144381 40 H 6.925617 10.265255 8.011382 2.436420 4.305796 41 H 5.708747 8.582760 6.006405 4.498148 2.881387 42 H 6.281719 11.444582 9.532773 2.403139 3.897825 43 H 5.954885 10.738456 8.547110 3.888007 2.140860 44 H 4.253779 9.232315 8.129471 4.679797 6.081137 45 H 5.662245 10.725945 10.176759 5.949069 8.350007 36 37 38 39 40 36 H 0.000000 37 H 1.745064 0.000000 38 H 9.893937 9.495986 0.000000 39 H 8.485817 7.918940 1.789240 0.000000 40 H 6.335435 6.650020 4.909117 4.514913 0.000000 41 H 8.767537 8.682920 2.532650 3.060685 2.859064 42 H 6.326521 6.390023 4.313908 3.460276 3.018949 43 H 8.541652 8.461318 2.532561 2.581476 3.919034 44 H 5.418193 4.765602 4.831596 3.317154 3.549127 45 H 3.717831 2.509609 7.252572 5.601467 5.367436 41 42 43 44 45 41 H 0.000000 42 H 3.872644 0.000000 43 H 2.973254 2.282626 0.000000 44 H 4.297182 3.293146 4.476923 0.000000 45 H 6.756895 4.902015 6.614005 2.513921 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.884593 -1.040121 0.477621 2 15 0 1.780911 1.365810 1.800108 3 15 0 5.151325 -0.850032 -1.374754 4 8 0 2.947099 0.451996 1.100478 5 8 0 4.449229 -1.244016 0.055060 6 8 0 0.853001 1.699892 0.546539 7 8 0 2.101648 -0.773069 -0.894040 8 8 0 0.849700 0.331061 2.618650 9 8 0 6.659222 -1.293898 -1.071612 10 8 0 5.118241 0.758864 -1.300882 11 8 0 -4.824677 2.167913 -1.256755 12 8 0 -2.752609 3.813507 -1.393142 13 8 0 -1.709913 0.674383 -0.349032 14 8 0 2.421510 -2.115121 1.367270 15 8 0 2.373555 2.471474 2.570550 16 8 0 4.573136 -1.461254 -2.582695 17 8 0 -5.360760 -0.302929 -1.714384 18 7 0 -5.528475 -4.037483 0.929567 19 7 0 -3.563259 -0.725621 -0.363619 20 7 0 -5.411018 -2.241342 -0.481679 21 6 0 -0.422973 2.362414 0.762544 22 6 0 -3.009015 0.540486 -0.882975 23 6 0 -1.348540 2.060074 -0.393990 24 6 0 -3.779288 1.798117 -0.417367 25 6 0 -2.674877 2.889455 -0.328109 26 6 0 -4.817638 -1.109755 -0.933184 27 6 0 -4.884544 -2.905849 0.539478 28 6 0 -3.058845 -1.383848 0.711223 29 6 0 -3.690217 -2.486488 1.210408 30 1 0 2.028397 -1.574344 -1.446294 31 1 0 1.259589 0.056646 3.459460 32 1 0 6.999055 -0.973125 -0.216768 33 1 0 4.977073 1.142681 -2.185995 34 1 0 -5.251031 1.316536 -1.498854 35 1 0 -2.446901 4.672281 -1.069110 36 1 0 -6.327067 -4.346754 0.389387 37 1 0 -5.157610 -4.638804 1.651261 38 1 0 -0.239928 3.441434 0.814660 39 1 0 -0.871934 2.020050 1.698749 40 1 0 -3.005871 0.500922 -1.978614 41 1 0 -0.860534 2.283427 -1.350562 42 1 0 -4.126404 1.580638 0.608405 43 1 0 -2.765793 3.413266 0.632792 44 1 0 -2.135745 -0.992087 1.121404 45 1 0 -3.279892 -3.024565 2.059359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043681 0.0658663 0.0594505 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3737.2249932467 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.25837097 A.U. after 14 cycles Convg = 0.9691D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030684931 RMS 0.004185381 Step number 12 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.20D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00273 0.00332 0.00504 0.01010 0.01381 Eigenvalues --- 0.01574 0.02079 0.02362 0.02577 0.02609 Eigenvalues --- 0.02645 0.02661 0.02876 0.02915 0.03134 Eigenvalues --- 0.03246 0.03340 0.03778 0.04336 0.04908 Eigenvalues --- 0.05183 0.05272 0.05293 0.05305 0.05346 Eigenvalues --- 0.05386 0.05403 0.05443 0.05464 0.05507 Eigenvalues --- 0.05530 0.05601 0.05814 0.05899 0.06039 Eigenvalues --- 0.06202 0.07628 0.07935 0.08499 0.10789 Eigenvalues --- 0.11660 0.12792 0.13515 0.13807 0.13880 Eigenvalues --- 0.13919 0.14680 0.14747 0.14793 0.14966 Eigenvalues --- 0.15414 0.15742 0.15986 0.15995 0.16000 Eigenvalues --- 0.16001 0.16005 0.16010 0.16032 0.16207 Eigenvalues --- 0.16218 0.16342 0.16682 0.17438 0.19380 Eigenvalues --- 0.20075 0.20559 0.21354 0.21403 0.21700 Eigenvalues --- 0.21908 0.22014 0.22147 0.22485 0.22534 Eigenvalues --- 0.23669 0.24415 0.24855 0.24954 0.25004 Eigenvalues --- 0.25011 0.25840 0.27232 0.27579 0.28099 Eigenvalues --- 0.31213 0.33719 0.33972 0.34214 0.34276 Eigenvalues --- 0.34346 0.34672 0.37405 0.38505 0.39487 Eigenvalues --- 0.40957 0.42041 0.43776 0.48139 0.48713 Eigenvalues --- 0.49052 0.50119 0.51138 0.52237 0.55270 Eigenvalues --- 0.55877 0.58759 0.60822 0.61066 0.61705 Eigenvalues --- 0.66550 0.67916 0.73379 0.77000 0.77126 Eigenvalues --- 0.77195 0.81376 0.92077 0.92798 0.93578 Eigenvalues --- 0.94890 0.96482 0.97537 0.98364 0.99953 Eigenvalues --- 1.00096 1.00386 1.01655 1.415681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68526 0.31474 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.37225004 RMS(Int)= 0.01572349 Iteration 2 RMS(Cart)= 0.05588323 RMS(Int)= 0.00069024 Iteration 3 RMS(Cart)= 0.00069447 RMS(Int)= 0.00065039 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00065039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05778 -0.00082 0.00075 -0.00679 -0.00604 3.05174 R2 3.08680 -0.00130 0.00013 -0.00460 -0.00447 3.08234 R3 3.02697 -0.00018 -0.00005 -0.00535 -0.00540 3.02157 R4 2.77831 -0.00084 0.00001 0.00020 0.00021 2.77853 R5 3.09623 -0.00137 -0.00014 -0.00407 -0.00421 3.09202 R6 3.01414 -0.00174 0.00039 -0.00715 -0.00675 3.00738 R7 3.05170 -0.00082 0.00066 -0.01222 -0.01156 3.04014 R8 2.78201 -0.00062 -0.00002 0.00061 0.00059 2.78259 R9 3.10084 -0.00175 -0.00038 -0.00376 -0.00413 3.09671 R10 3.02514 -0.00095 0.00127 -0.01450 -0.01322 3.01191 R11 3.04422 0.00010 0.00088 -0.01129 -0.01041 3.03381 R12 2.78183 -0.00065 -0.00011 0.00126 0.00115 2.78298 R13 2.74739 -0.00253 -0.00077 -0.00221 -0.00298 2.74442 R14 1.84419 -0.00152 0.00063 -0.00494 -0.00431 1.83988 R15 1.84214 -0.00229 0.00083 -0.00681 -0.00598 1.83617 R16 1.84104 -0.00174 0.00082 -0.00634 -0.00552 1.83552 R17 1.84253 -0.00266 0.00102 -0.00825 -0.00723 1.83529 R18 2.62812 -0.00033 0.00215 -0.01916 -0.01701 2.61111 R19 1.85659 0.00111 -0.00254 0.02353 0.02098 1.87757 R20 2.66860 0.00048 -0.00112 0.00968 0.00856 2.67716 R21 1.82820 -0.00000 0.00016 -0.00149 -0.00133 1.82687 R22 2.66625 0.00178 0.00150 -0.00952 -0.00851 2.65774 R23 2.70749 -0.00135 -0.00032 -0.00699 -0.00719 2.70030 R24 2.35741 -0.01666 -0.00220 0.00873 0.00652 2.36393 R25 2.56851 -0.00361 0.00101 -0.00933 -0.00832 2.56019 R26 1.91338 -0.00281 0.00094 -0.00869 -0.00775 1.90563 R27 1.90850 -0.00268 0.00083 -0.00793 -0.00710 1.90141 R28 2.79011 0.00687 -0.00232 0.02450 0.02218 2.81229 R29 2.70266 0.00598 0.00286 -0.01649 -0.01337 2.68929 R30 2.56542 0.00143 0.00134 -0.00977 -0.00848 2.55694 R31 2.56087 -0.00209 0.00363 -0.02842 -0.02460 2.53627 R32 2.50808 -0.00244 -0.00056 0.00182 0.00128 2.50935 R33 2.85696 0.00001 0.00048 -0.00632 -0.00584 2.85112 R34 2.07053 -0.00028 0.00018 -0.00200 -0.00182 2.06871 R35 2.06600 0.00051 0.00006 0.00196 0.00202 2.06801 R36 2.92251 0.01234 -0.00187 0.04402 0.04179 2.96431 R37 2.07182 0.00021 -0.00051 0.00365 0.00313 2.07495 R38 2.95872 -0.00348 -0.00031 -0.00956 -0.00936 2.94936 R39 2.07273 0.00021 0.00041 -0.00205 -0.00164 2.07110 R40 2.93894 0.00085 0.00118 -0.00405 -0.00269 2.93625 R41 2.08727 0.00117 -0.00061 0.00622 0.00562 2.09288 R42 2.07524 0.00006 0.00038 -0.00236 -0.00198 2.07326 R43 2.70728 -0.00360 0.00200 -0.01768 -0.01586 2.69141 R44 2.57976 -0.00403 -0.00059 -0.00155 -0.00238 2.57738 R45 2.04740 -0.00039 0.00127 -0.00792 -0.00665 2.04075 R46 2.05156 -0.00169 0.00113 -0.00898 -0.00786 2.04370 A1 1.74943 -0.00051 0.00210 -0.02056 -0.01843 1.73100 A2 1.76682 -0.00036 0.00049 -0.01051 -0.01000 1.75682 A3 2.04148 0.00007 -0.00153 0.00959 0.00807 2.04955 A4 1.84158 -0.00130 -0.00160 0.01153 0.00984 1.85142 A5 1.94655 0.00113 -0.00070 0.01046 0.00974 1.95629 A6 2.07844 0.00059 0.00139 -0.00393 -0.00260 2.07584 A7 1.76735 -0.00207 0.00076 -0.01783 -0.01705 1.75030 A8 1.84367 -0.00012 -0.00195 0.01445 0.01248 1.85615 A9 1.93458 0.00086 -0.00004 0.00396 0.00390 1.93848 A10 1.76921 -0.00035 -0.00049 -0.00065 -0.00109 1.76812 A11 2.08081 0.00119 0.00023 0.00417 0.00440 2.08521 A12 2.03544 0.00006 0.00117 -0.00452 -0.00339 2.03205 A13 1.74310 0.00027 0.00002 0.00297 0.00298 1.74609 A14 1.76303 0.00057 -0.00135 0.00719 0.00582 1.76886 A15 2.03450 -0.00065 0.00072 -0.00679 -0.00608 2.02842 A16 1.86250 -0.00080 -0.00051 0.00320 0.00269 1.86519 A17 1.99350 0.00047 -0.00104 0.00787 0.00684 2.00034 A18 2.03113 0.00013 0.00184 -0.01215 -0.01031 2.02082 A19 2.27993 0.00364 0.00775 -0.03185 -0.02410 2.25583 A20 2.22092 0.00190 0.00969 -0.04687 -0.03718 2.18374 A21 2.08203 0.00184 0.00542 -0.01838 -0.01296 2.06908 A22 1.96534 0.00064 0.00148 0.00331 0.00479 1.97013 A23 1.95530 0.00030 0.00052 0.00420 0.00472 1.96002 A24 1.98606 -0.00079 -0.00214 0.01685 0.01471 2.00077 A25 1.93317 -0.00036 0.00011 0.00213 0.00224 1.93541 A26 1.81781 0.00564 0.00831 -0.06246 -0.05415 1.76366 A27 1.88689 0.00094 -0.00036 0.00731 0.00695 1.89384 A28 1.88825 0.00305 -0.00238 0.03299 0.02848 1.91673 A29 2.06560 -0.00053 -0.00015 -0.00210 -0.00268 2.06292 A30 2.12567 0.00037 0.00088 -0.00509 -0.00464 2.12103 A31 2.08174 0.00017 0.00037 -0.00224 -0.00230 2.07944 A32 2.00367 0.03068 -0.00043 0.07515 0.07459 2.07826 A33 2.15892 -0.02469 0.00038 -0.05096 -0.05059 2.10833 A34 2.10710 -0.00549 0.00172 -0.02380 -0.02143 2.08567 A35 2.09524 0.00231 0.00030 -0.00361 -0.00294 2.09230 A36 1.90977 -0.00265 -0.00196 0.00136 -0.00064 1.90913 A37 1.88517 0.00087 0.00091 0.00162 0.00252 1.88768 A38 1.92297 0.00018 0.00040 -0.01024 -0.00988 1.91308 A39 1.91304 0.00189 0.00061 0.00902 0.00962 1.92267 A40 1.91882 0.00027 0.00071 -0.00716 -0.00649 1.91234 A41 1.91375 -0.00055 -0.00067 0.00566 0.00500 1.91875 A42 1.86910 -0.00811 0.00464 -0.09888 -0.09343 1.77567 A43 1.84158 -0.00397 -0.00048 0.01002 0.00912 1.85070 A44 1.95948 0.00033 0.00146 -0.02045 -0.01928 1.94021 A45 1.98719 0.01573 0.00033 0.04493 0.04453 2.03172 A46 1.89828 -0.00376 -0.00295 0.02021 0.01360 1.91187 A47 1.90884 -0.00011 -0.00274 0.04029 0.03642 1.94526 A48 1.90057 -0.00109 0.00076 -0.02097 -0.02025 1.88032 A49 1.87270 0.00097 -0.00121 0.01094 0.00924 1.88194 A50 1.91403 -0.00033 0.00075 -0.00494 -0.00401 1.91002 A51 1.96113 0.00137 0.00222 -0.00140 0.00149 1.96262 A52 1.93269 -0.00063 -0.00148 0.00768 0.00603 1.93872 A53 1.88150 -0.00025 -0.00104 0.00892 0.00752 1.88903 A54 1.99205 0.00837 -0.00285 0.05301 0.05060 2.04264 A55 1.96258 -0.00592 -0.00062 -0.03518 -0.03543 1.92715 A56 1.95697 0.00076 -0.00100 0.01616 0.01354 1.97050 A57 1.80722 -0.00127 0.00081 -0.00246 -0.00258 1.80464 A58 1.85043 -0.00089 0.00195 -0.00449 -0.00301 1.84743 A59 1.88392 -0.00131 0.00216 -0.03061 -0.02828 1.85564 A60 1.94069 0.00101 0.00156 -0.01474 -0.01312 1.92758 A61 1.95714 -0.00152 -0.00098 -0.00748 -0.00845 1.94869 A62 1.92116 0.00122 0.00013 0.00738 0.00741 1.92857 A63 1.80024 0.00210 -0.00061 0.01457 0.01349 1.81373 A64 1.93866 -0.00231 -0.00029 0.00090 0.00083 1.93948 A65 1.90302 -0.00058 0.00011 -0.00036 0.00001 1.90303 A66 2.04601 0.01240 -0.00208 0.05768 0.05338 2.09939 A67 2.16285 -0.00999 0.00456 -0.06473 -0.06249 2.10036 A68 2.06648 -0.00091 -0.00212 0.02032 0.01679 2.08328 A69 2.03727 0.00058 0.00004 0.00132 0.00138 2.03865 A70 2.09932 -0.00064 -0.00136 0.00749 0.00616 2.10548 A71 2.14654 0.00006 0.00132 -0.00892 -0.00768 2.13886 A72 2.10516 0.00439 -0.00006 0.01015 0.00997 2.11513 A73 2.02751 -0.00284 -0.00052 -0.00372 -0.00418 2.02333 A74 2.15037 -0.00157 0.00055 -0.00634 -0.00574 2.14463 A75 2.03840 -0.00068 -0.00036 0.00021 -0.00043 2.03796 A76 2.13676 0.00022 -0.00025 0.00252 0.00243 2.13918 A77 2.10769 0.00043 0.00059 -0.00277 -0.00204 2.10564 D1 -3.09817 -0.00106 -0.01838 0.11754 0.09922 -2.99894 D2 1.29591 0.00054 -0.01740 0.11362 0.09615 1.39206 D3 -0.99187 0.00002 -0.01857 0.12097 0.10241 -0.88947 D4 -1.55794 -0.00063 0.03292 -0.22606 -0.19312 -1.75106 D5 0.27124 -0.00152 0.03372 -0.24119 -0.20755 0.06370 D6 2.55206 -0.00096 0.03382 -0.23012 -0.19623 2.35582 D7 3.06720 -0.00091 -0.00744 0.03813 0.03066 3.09786 D8 1.25082 0.00012 -0.00941 0.06057 0.05118 1.30200 D9 -0.95131 -0.00071 -0.00807 0.03892 0.03087 -0.92044 D10 -1.21535 -0.00036 0.01948 -0.13342 -0.11390 -1.32925 D11 0.62305 -0.00149 0.01866 -0.13617 -0.11758 0.50547 D12 2.84293 -0.00095 0.01874 -0.12930 -0.11053 2.73240 D13 2.99949 0.00003 -0.01319 0.09473 0.08155 3.08103 D14 1.10262 0.00084 -0.01121 0.08462 0.07340 1.17601 D15 -1.15772 0.00021 -0.01252 0.08831 0.07579 -1.08194 D16 1.35739 0.00125 -0.01759 0.12358 0.10600 1.46339 D17 -3.08875 -0.00113 -0.01749 0.10828 0.09078 -2.99797 D18 -0.80007 0.00019 -0.01677 0.11006 0.09328 -0.70678 D19 3.12388 -0.00020 -0.00513 0.02816 0.02305 -3.13625 D20 1.21545 0.00042 -0.00426 0.02219 0.01792 1.23337 D21 -1.00305 0.00022 -0.00602 0.03639 0.03037 -0.97268 D22 -0.83440 -0.00039 -0.00438 0.02732 0.02294 -0.81146 D23 0.99397 0.00012 -0.00596 0.03694 0.03099 1.02496 D24 -3.01912 -0.00002 -0.00472 0.02941 0.02469 -2.99443 D25 -2.53838 0.00056 -0.02734 0.18426 0.15692 -2.38146 D26 1.93080 0.00029 -0.02674 0.17760 0.15084 2.08164 D27 -0.31767 0.00025 -0.02632 0.17358 0.14727 -0.17041 D28 -2.72694 0.00102 -0.01229 0.10354 0.09123 -2.63572 D29 1.47469 -0.00025 -0.01243 0.09094 0.07850 1.55319 D30 -0.61533 -0.00022 -0.01241 0.08907 0.07668 -0.53865 D31 0.72433 0.00145 0.01509 -0.14077 -0.12451 0.59982 D32 2.77631 0.00138 0.01373 -0.13224 -0.11919 2.65713 D33 -1.38011 -0.00413 0.01535 -0.18621 -0.17135 -1.55146 D34 -1.68871 0.00091 0.02781 -0.19462 -0.16701 -1.85572 D35 2.58905 -0.00139 0.02820 -0.19886 -0.17043 2.41862 D36 0.46728 -0.00048 0.02863 -0.19849 -0.16988 0.29740 D37 -2.76173 -0.01029 -0.00858 0.09209 0.08415 -2.67758 D38 -0.63879 0.00176 -0.00601 0.09885 0.09344 -0.54535 D39 1.43907 -0.00065 -0.00884 0.14270 0.13254 1.57161 D40 2.60191 0.00197 0.01511 -0.10326 -0.08882 2.51309 D41 0.47509 0.00038 0.01272 -0.09595 -0.08433 0.39076 D42 -1.56397 0.00031 0.01424 -0.11002 -0.09631 -1.66029 D43 0.07252 0.00001 -0.00388 0.01973 0.01604 0.08855 D44 -3.05811 -0.00041 -0.00537 0.03096 0.02533 -3.03279 D45 3.06013 0.00014 0.00662 -0.05127 -0.04438 3.01575 D46 -0.07050 -0.00029 0.00513 -0.04003 -0.03509 -0.10559 D47 -3.01274 0.00644 0.04165 -0.13339 -0.09293 -3.10566 D48 1.24185 0.00772 0.03900 -0.10716 -0.06662 1.17523 D49 -0.89135 -0.00007 0.04441 -0.20450 -0.15980 -1.05115 D50 0.30398 0.00320 0.02727 -0.13459 -0.10895 0.19503 D51 -1.72462 0.00448 0.02462 -0.10836 -0.08264 -1.80725 D52 2.42537 -0.00331 0.03003 -0.20570 -0.17582 2.24955 D53 -0.09702 0.00830 -0.00068 0.05406 0.05535 -0.04167 D54 -3.10972 -0.00323 -0.00416 -0.04950 -0.05464 3.11882 D55 2.87513 0.00917 0.01316 0.05182 0.06779 2.94291 D56 -0.13757 -0.00236 0.00968 -0.05173 -0.04221 -0.17978 D57 3.04007 0.00606 0.00891 0.02259 0.03191 3.07198 D58 -0.11932 0.00537 0.00740 0.02788 0.03519 -0.08414 D59 0.08353 -0.00062 -0.00618 0.01217 0.00664 0.09016 D60 -3.07587 -0.00132 -0.00769 0.01746 0.00991 -3.06596 D61 -2.90874 -0.01002 -0.01019 -0.06215 -0.06761 -2.97635 D62 0.09467 0.00417 -0.00695 0.05914 0.05165 0.14633 D63 -3.13228 -0.00283 -0.00057 -0.01615 -0.01598 3.13493 D64 -0.00198 -0.00240 0.00096 -0.02760 -0.02537 -0.02734 D65 1.20113 -0.00197 0.01136 -0.16382 -0.15232 1.04881 D66 -3.00985 -0.00063 0.01174 -0.16484 -0.15317 3.12016 D67 -0.90474 -0.00046 0.01087 -0.14900 -0.13818 -1.04292 D68 -3.01780 -0.00137 0.01166 -0.15569 -0.14389 3.12150 D69 -0.94560 -0.00004 0.01204 -0.15671 -0.14474 -1.09033 D70 1.15952 0.00014 0.01117 -0.14087 -0.12975 1.02977 D71 -0.91300 -0.00068 0.01167 -0.14750 -0.13571 -1.04871 D72 1.15921 0.00065 0.01204 -0.14852 -0.13656 1.02264 D73 -3.01886 0.00083 0.01117 -0.13268 -0.12158 -3.14044 D74 2.67645 -0.00571 -0.00496 -0.07614 -0.08116 2.59529 D75 0.53718 -0.00231 -0.00313 -0.06129 -0.06443 0.47275 D76 -1.44387 0.00003 -0.00666 -0.02454 -0.03094 -1.47481 D77 -1.56212 -0.00966 0.00058 -0.16607 -0.16616 -1.72828 D78 2.58179 -0.00626 0.00241 -0.15121 -0.14942 2.43236 D79 0.60074 -0.00392 -0.00112 -0.11446 -0.11594 0.48480 D80 0.56525 -0.00376 -0.00496 -0.07919 -0.08366 0.48159 D81 -1.57403 -0.00036 -0.00313 -0.06434 -0.06692 -1.64095 D82 2.72811 0.00198 -0.00666 -0.02759 -0.03344 2.69467 D83 -2.21575 0.00067 -0.01352 0.06898 0.05549 -2.16026 D84 -0.11491 0.00061 -0.01426 0.06133 0.04679 -0.06811 D85 1.92147 0.00003 -0.01460 0.06932 0.05468 1.97615 D86 1.97894 0.00057 -0.01498 0.08854 0.07359 2.05253 D87 -2.20341 0.00051 -0.01572 0.08090 0.06489 -2.13852 D88 -0.16703 -0.00007 -0.01606 0.08888 0.07278 -0.09425 D89 -0.15544 0.00066 -0.01381 0.07365 0.05976 -0.09568 D90 1.94541 0.00060 -0.01455 0.06600 0.05106 1.99646 D91 -2.30140 0.00002 -0.01489 0.07398 0.05894 -2.24246 D92 -0.31328 -0.00398 0.01431 -0.05600 -0.04141 -0.35469 D93 -2.40283 -0.00568 0.01331 -0.04347 -0.02961 -2.43244 D94 1.81886 -0.00384 0.01391 -0.05187 -0.03761 1.78125 D95 1.84543 0.00206 0.01102 -0.01279 -0.00167 1.84376 D96 -0.24412 0.00036 0.01002 -0.00026 0.01012 -0.23400 D97 -2.30561 0.00219 0.01062 -0.00866 0.00213 -2.30349 D98 -2.48103 -0.00002 0.01445 -0.03091 -0.01687 -2.49790 D99 1.71261 -0.00172 0.01345 -0.01838 -0.00508 1.70753 D100 -0.34888 0.00011 0.01405 -0.02678 -0.01308 -0.36196 D101 3.07692 -0.00045 0.00412 -0.02288 -0.01856 3.05836 D102 -0.03656 0.00110 0.00503 -0.02165 -0.01653 -0.05309 D103 -0.05300 -0.00091 0.00254 -0.01099 -0.00879 -0.06179 D104 3.11671 0.00065 0.00345 -0.00976 -0.00676 3.10995 D105 0.00938 0.00210 0.00024 0.01718 0.01685 0.02623 D106 3.12336 0.00057 -0.00068 0.01607 0.01493 3.13829 D107 -3.11312 0.00285 0.00188 0.01146 0.01331 -3.09981 D108 0.00086 0.00132 0.00097 0.01035 0.01140 0.01226 Item Value Threshold Converged? Maximum Force 0.030685 0.002500 NO RMS Force 0.004185 0.001667 NO Maximum Displacement 1.913803 0.010000 NO RMS Displacement 0.411000 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937485 0.000000 3 P 2.901925 5.218819 0.000000 4 O 1.614912 1.636229 3.622347 0.000000 5 O 1.631102 4.087483 1.638707 2.471596 0.000000 6 O 3.425660 1.591437 5.454154 2.477856 4.680750 7 O 1.598948 3.470581 3.024390 2.473808 2.581035 8 O 3.200960 1.608775 5.975955 2.597575 4.629199 9 O 4.072071 6.277472 1.593836 4.654661 2.477225 10 O 3.352048 4.791166 1.605422 3.386818 2.509592 11 O 8.465201 7.171681 10.519903 8.198355 9.962888 12 O 7.743984 6.101924 9.429814 7.124033 9.046231 13 O 4.878248 3.992801 7.052503 4.734762 6.387924 14 O 1.470332 3.506832 4.001332 2.637711 2.574087 15 O 4.094361 1.472486 6.003478 2.564674 4.902911 16 O 3.458100 6.023911 1.472688 4.528983 2.643224 17 O 8.332122 7.858121 10.523921 8.587975 9.872432 18 N 7.799843 8.064520 10.283388 8.487714 9.230296 19 N 6.080132 5.639623 8.443912 6.318831 7.658319 20 N 7.711701 7.626797 10.104942 8.210483 9.245593 21 C 4.786694 2.617428 6.882324 3.868281 6.117982 22 C 6.116359 5.345293 8.258637 6.108129 7.639117 23 C 5.354265 3.850229 7.313859 4.804461 6.739310 24 C 7.208786 5.836501 9.403480 6.900179 8.736243 25 C 6.856333 5.110493 8.873812 6.255979 8.276430 26 C 7.362867 7.033049 9.683044 7.702318 8.921199 27 C 7.017379 7.073679 9.530926 7.586206 8.530603 28 C 5.195574 4.875714 7.777713 5.500642 6.800822 29 C 5.718655 5.693279 8.355083 6.210390 7.265265 30 H 2.171437 4.387183 3.108815 3.368809 2.900953 31 H 3.561694 2.172242 6.309299 2.985785 4.826758 32 H 4.177416 6.064092 2.185046 4.492040 2.576937 33 H 3.899475 5.264125 2.152340 3.993870 3.269504 34 H 8.538733 7.544770 10.595453 8.456773 10.049860 35 H 8.187735 6.284192 9.829733 7.397275 9.437175 36 H 8.700497 9.003882 11.102769 9.422585 10.115139 37 H 7.570582 7.989245 10.059377 8.320594 8.928788 38 H 5.484266 3.083480 7.318323 4.347440 6.653400 39 H 5.045233 2.683299 7.439069 4.153829 6.470647 40 H 6.483934 6.038082 8.333436 6.607696 7.912093 41 H 5.457623 4.262390 7.016289 4.949836 6.685598 42 H 7.319808 5.770623 9.739391 6.969033 8.901325 43 H 7.184600 5.055819 9.328794 6.402345 8.606161 44 H 4.302168 3.800640 6.949021 4.458430 5.928876 45 H 5.364867 5.481205 8.072848 5.905614 6.848380 6 7 8 9 10 6 O 0.000000 7 O 3.182543 0.000000 8 O 2.474807 3.853758 0.000000 9 O 6.763127 4.544869 7.044491 0.000000 10 O 4.836441 3.213146 5.913101 2.569549 0.000000 11 O 5.920663 7.598009 6.832640 12.055905 10.068473 12 O 4.673924 6.841842 6.356555 10.911550 8.630641 13 O 2.784873 4.095879 3.728670 8.555258 6.753180 14 O 4.193548 2.644531 3.064259 4.944725 4.742704 15 O 2.647048 4.781500 2.620121 6.822360 5.380537 16 O 5.983682 3.052671 6.586485 2.581502 2.608267 17 O 6.872486 7.527213 7.041283 12.039619 10.524885 18 N 7.899632 7.700233 6.650247 11.485433 10.866712 19 N 4.799704 5.432374 4.782060 9.917163 8.479576 20 N 7.033836 7.221815 6.466345 11.498484 10.408813 21 C 1.452282 4.445809 3.054946 8.210913 6.206844 22 C 4.172044 5.259691 4.886287 9.788840 8.027567 23 C 2.416605 4.602236 4.040599 8.780627 6.703648 24 C 4.664436 6.469046 5.451692 10.905743 8.989365 25 C 3.821016 6.139066 5.128096 10.336427 8.226316 26 C 6.217212 6.699977 6.076451 11.152372 9.799271 27 C 6.742319 6.771459 5.758814 10.830278 9.959706 28 C 4.384692 4.856340 3.773054 9.158929 7.952071 29 C 5.489988 5.612988 4.351525 9.630714 8.743015 30 H 4.060128 0.973625 4.574759 4.615789 3.623604 31 H 3.355913 4.512212 0.971658 7.205874 6.354836 32 H 6.730447 4.895838 6.892916 0.971315 2.793841 33 H 5.017976 3.350544 6.392411 3.214242 0.971195 34 H 6.322643 7.626739 7.074364 12.147993 10.275992 35 H 4.936857 7.380134 6.663910 11.257174 8.915794 36 H 8.754064 8.508030 7.617989 12.323863 11.697667 37 H 8.013131 7.654229 6.516460 11.162246 10.745750 38 H 2.073245 5.167750 3.838897 8.577302 6.432452 39 H 2.091313 4.954216 2.618675 8.708661 6.911342 40 H 4.738854 5.399390 5.724963 9.905355 8.098963 41 H 2.683160 4.471252 4.738152 8.512391 6.279018 42 H 4.846673 6.801970 5.157048 11.185670 9.398245 43 H 3.993889 6.681606 5.046662 10.718820 8.641769 44 H 3.362075 4.051181 2.780041 8.317165 7.034921 45 H 5.580438 5.551115 4.015089 9.229017 8.572835 11 12 13 14 15 11 O 0.000000 12 O 2.599785 0.000000 13 O 3.587217 3.440263 0.000000 14 O 8.644598 8.326262 5.148191 0.000000 15 O 8.004131 6.694494 5.172165 4.662404 0.000000 16 O 10.383460 9.501149 7.035990 4.362786 7.024682 17 O 2.995253 5.260057 4.124737 8.095030 8.997204 18 N 6.995644 8.731379 6.039260 6.807890 9.234191 19 N 3.460865 4.754583 2.245968 5.840144 6.857113 20 N 4.884112 6.835528 4.625955 7.099721 8.833968 21 C 4.805543 3.513904 2.373093 5.354022 3.285551 22 C 2.517977 3.331551 1.406416 6.226428 6.480912 23 C 3.572610 2.446914 1.428935 5.888451 4.737864 24 C 1.381739 2.458796 2.378572 7.362815 6.702519 25 C 2.412770 1.416693 2.417286 7.268868 5.782001 26 C 3.613590 5.533401 3.598182 6.995429 8.225501 27 C 5.733158 7.387182 4.722128 6.212598 8.273571 28 C 4.608174 5.546106 2.488673 4.739329 6.119960 29 C 5.654570 6.847933 3.848452 4.924745 6.896570 30 H 7.884850 7.340256 4.493901 2.879746 5.725928 31 H 7.630618 7.229651 4.651074 3.173800 2.770544 32 H 12.273277 11.050165 8.756054 5.027675 6.418972 33 H 9.853921 8.365236 6.691471 5.306321 5.931615 34 H 0.993567 3.434263 3.731484 8.617040 8.503021 35 H 3.317103 0.966740 4.161884 8.826457 6.669764 36 H 7.287436 9.221524 6.718586 7.735049 10.186888 37 H 7.772080 9.337210 6.450420 6.441821 9.129038 38 H 5.220207 3.461221 3.330714 6.192346 3.307443 39 H 4.823013 3.990576 2.618118 5.335190 3.251370 40 H 2.661007 3.452704 2.073358 6.698748 7.224057 41 H 3.990216 2.418111 2.070089 6.206084 5.141564 42 H 2.080092 3.286893 2.791442 7.301417 6.555274 43 H 3.007193 2.073473 3.118504 7.542249 5.489349 44 H 4.872883 5.282694 2.016749 3.991761 5.072472 45 H 6.594895 7.581306 4.451864 4.361656 6.629725 16 17 18 19 20 16 O 0.000000 17 O 10.129272 0.000000 18 N 9.953706 4.531151 0.000000 19 N 8.212122 2.320710 4.061409 0.000000 20 N 9.722266 2.249984 2.285033 2.387403 0.000000 21 C 7.329834 6.194809 7.783827 4.370807 6.656701 22 C 8.081586 2.786363 5.548129 1.488201 3.737210 23 C 7.473331 5.046501 7.349518 3.499385 5.869282 24 C 9.369659 3.122417 6.367461 2.598465 4.478437 25 C 9.009444 4.635641 7.589366 3.718906 5.867528 26 C 9.333665 1.250939 3.525591 1.423110 1.342138 27 C 9.233544 3.448146 1.354793 2.708586 1.327892 28 C 7.663901 3.528140 3.621816 1.353075 2.755587 29 C 8.206004 4.006487 2.414620 2.366923 2.413859 30 H 2.689347 7.507877 7.525399 5.528395 7.110057 31 H 7.018797 7.724679 6.850628 5.493550 6.950941 32 H 3.425434 12.374610 11.753389 10.185775 11.812942 33 H 2.632563 10.372033 11.039878 8.450065 10.417687 34 H 10.340120 2.105405 6.382297 3.074626 4.172828 35 H 10.015637 6.109047 9.488871 5.573874 7.651235 36 H 10.686754 4.592664 1.008414 4.607682 2.449805 37 H 9.781522 5.446090 1.006180 4.675298 3.210357 38 H 7.873244 7.005479 8.829143 5.349443 7.640932 39 H 7.923231 6.018620 7.240378 4.166470 6.271434 40 H 7.992121 2.792848 6.001427 2.124519 4.052921 41 H 7.101739 5.555904 8.093245 4.166998 6.535502 42 H 9.793957 3.248373 5.897561 2.610580 4.214037 43 H 9.610183 5.259348 7.899348 4.308922 6.332726 44 H 6.981669 4.374773 4.547722 2.067571 3.833540 45 H 8.024516 5.085293 2.709243 3.346952 3.394946 21 22 23 24 25 21 C 0.000000 22 C 3.533666 0.000000 23 C 1.508748 2.320067 0.000000 24 C 3.575466 1.568644 2.452936 0.000000 25 C 2.551596 2.450410 1.560734 1.553798 0.000000 26 C 5.706629 2.509658 4.747378 3.233268 4.649107 27 C 6.546809 4.195075 6.026408 5.048472 6.257880 28 C 4.220627 2.471355 3.790403 3.518047 4.332843 29 C 5.428667 3.732462 5.134350 4.678188 5.611270 30 H 5.228130 5.485367 5.184492 6.832771 6.673121 31 H 3.910875 5.738957 4.969543 6.251448 5.970142 32 H 8.172201 10.047727 8.896776 11.075432 10.433243 33 H 6.299482 7.893984 6.606439 8.867682 8.099604 34 H 5.352583 2.424022 4.059047 1.850039 3.170887 35 H 3.704407 4.194763 2.979896 3.191734 1.952219 36 H 8.579230 6.063675 8.027747 6.832074 8.158806 37 H 8.032551 6.152965 7.759710 7.023980 8.132789 38 H 1.094716 4.373020 2.147840 4.142131 2.815501 39 H 1.094346 3.611258 2.140081 3.514518 2.775071 40 H 4.232612 1.098017 2.844281 2.219527 2.995984 41 H 2.160319 2.866771 1.095977 3.137090 2.169667 42 H 3.717993 2.153177 2.980474 1.107505 2.146624 43 H 2.561784 3.270690 2.207661 2.174844 1.097120 44 H 3.358554 2.607095 3.195241 3.613791 4.032389 45 H 5.700758 4.599291 5.667966 5.522086 6.286447 26 27 28 29 30 26 C 0.000000 27 C 2.310924 0.000000 28 C 2.398429 2.374506 0.000000 29 C 2.763200 1.424235 1.363889 0.000000 30 H 6.676259 6.673145 4.996955 5.636141 0.000000 31 H 6.705892 6.110015 4.374415 4.707755 5.196421 32 H 11.463815 11.096885 9.366415 9.834454 5.125233 33 H 9.735491 10.081552 8.066866 8.935972 3.650950 34 H 2.917118 5.161067 4.352719 5.281272 7.797458 35 H 6.373769 8.155261 6.269861 7.558913 7.959567 36 H 3.789572 2.035534 4.404246 3.315913 8.275463 37 H 4.364533 2.067225 3.973895 2.634699 7.474545 38 H 6.634532 7.586083 5.286048 6.492837 6.003217 39 H 5.442168 6.062087 3.852192 4.926081 5.710849 40 H 2.797685 4.687694 3.228849 4.403847 5.492522 41 H 5.365180 6.765309 4.557708 5.914673 5.015317 42 H 3.164436 4.643791 3.272640 4.260496 7.204009 43 H 5.214413 6.618913 4.731729 5.913733 7.306112 44 H 3.355196 3.385302 1.079921 2.150711 4.355758 45 H 3.844049 2.203685 2.129190 1.081480 5.598937 31 32 33 34 35 31 H 0.000000 32 H 6.961735 0.000000 33 H 6.939941 3.601141 0.000000 34 H 7.863368 12.424300 10.047795 0.000000 35 H 7.491548 11.329289 8.675363 4.233260 0.000000 36 H 7.845040 12.632388 11.823429 6.581890 10.005742 37 H 6.593377 11.398523 10.994715 7.218234 10.066571 38 H 4.595188 8.472759 6.500068 5.905051 3.370164 39 H 3.356772 8.616916 7.107853 5.346324 4.162709 40 H 6.613082 10.254798 7.841832 2.379368 4.401983 41 H 5.692737 8.690048 6.041496 4.452884 2.957075 42 H 5.841157 11.291536 9.382860 2.442520 3.833182 43 H 5.784303 10.720545 8.608117 3.843270 2.130212 44 H 3.484347 8.468605 7.200040 4.808019 5.927918 45 H 4.174516 9.375115 8.875143 6.293784 8.232897 36 37 38 39 40 36 H 0.000000 37 H 1.737109 0.000000 38 H 9.612422 9.088846 0.000000 39 H 8.062657 7.454394 1.792475 0.000000 40 H 6.405320 6.659811 4.990584 4.513304 0.000000 41 H 8.735291 8.516176 2.493766 3.060804 2.997500 42 H 6.402978 6.515340 4.327053 3.321898 3.050974 43 H 8.508477 8.392332 2.615596 2.488603 3.984496 44 H 5.394072 4.748293 4.446977 3.036203 3.423609 45 H 3.708799 2.510492 6.757275 5.131276 5.312628 41 42 43 44 45 41 H 0.000000 42 H 3.883519 0.000000 43 H 2.956746 2.254896 0.000000 44 H 3.969683 3.432169 4.374244 0.000000 45 H 6.462080 5.039081 6.489347 2.501506 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.734242 0.852275 0.357574 2 15 0 -1.390144 -1.285963 1.857627 3 15 0 -5.115759 0.588662 -1.279513 4 8 0 -2.663634 -0.568171 1.122616 5 8 0 -4.345955 0.941817 0.123357 6 8 0 -0.584235 -1.804772 0.587185 7 8 0 -2.102382 0.457864 -1.057286 8 8 0 -0.435843 -0.097661 2.372800 9 8 0 -6.622884 0.879935 -0.850504 10 8 0 -4.948352 -1.006910 -1.338707 11 8 0 5.062723 -2.067547 -1.172662 12 8 0 3.192141 -3.872051 -1.232405 13 8 0 1.756638 -0.819763 -0.555437 14 8 0 -2.212292 2.030028 1.066335 15 8 0 -1.840860 -2.251750 2.873661 16 8 0 -4.664480 1.324824 -2.472502 17 8 0 5.402492 0.896724 -1.435705 18 7 0 4.117391 4.533438 0.942143 19 7 0 3.287327 0.822255 -0.483748 20 7 0 4.713717 2.730406 -0.328624 21 6 0 0.696449 -2.456834 0.796439 22 6 0 3.059544 -0.550481 -1.011433 23 6 0 1.576752 -2.229603 -0.407618 24 6 0 3.968338 -1.684598 -0.421080 25 6 0 2.987613 -2.876863 -0.245090 26 6 0 4.512984 1.482262 -0.779376 27 6 0 3.850081 3.273747 0.521205 28 6 0 2.435185 1.369879 0.413345 29 6 0 2.678941 2.594153 0.962824 30 1 0 -2.095032 1.199161 -1.688452 31 1 0 -0.718441 0.255677 3.232689 32 1 0 -6.881581 0.497954 0.004259 33 1 0 -4.703614 -1.296514 -2.232828 34 1 0 5.322836 -1.201862 -1.585102 35 1 0 3.131123 -4.739828 -0.810710 36 1 0 4.903535 5.015433 0.534028 37 1 0 3.459901 5.052557 1.499476 38 1 0 0.515494 -3.527583 0.934841 39 1 0 1.178830 -2.041782 1.686738 40 1 0 3.100034 -0.533637 -2.108573 41 1 0 1.115720 -2.635576 -1.315252 42 1 0 4.241308 -1.352869 0.599709 43 1 0 3.115232 -3.299944 0.759095 44 1 0 1.557582 0.786064 0.648296 45 1 0 1.990273 3.024918 1.676811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2004639 0.0727196 0.0637475 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3789.9815198681 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.25226570 A.U. after 16 cycles Convg = 0.3260D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038219308 RMS 0.005933569 Step number 13 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.49D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00296 0.00357 0.00731 0.00967 0.01416 Eigenvalues --- 0.01720 0.02008 0.02366 0.02577 0.02611 Eigenvalues --- 0.02645 0.02673 0.02877 0.02913 0.03155 Eigenvalues --- 0.03245 0.03410 0.03734 0.04288 0.04734 Eigenvalues --- 0.05175 0.05279 0.05290 0.05316 0.05335 Eigenvalues --- 0.05381 0.05403 0.05437 0.05464 0.05494 Eigenvalues --- 0.05528 0.05620 0.05776 0.06170 0.06207 Eigenvalues --- 0.06519 0.07510 0.07790 0.08843 0.10899 Eigenvalues --- 0.11673 0.13388 0.13565 0.13872 0.13912 Eigenvalues --- 0.14116 0.14636 0.14690 0.14800 0.15004 Eigenvalues --- 0.15559 0.15972 0.15994 0.16001 0.16001 Eigenvalues --- 0.16005 0.16010 0.16035 0.16201 0.16232 Eigenvalues --- 0.16360 0.16448 0.16966 0.17859 0.19220 Eigenvalues --- 0.20184 0.20964 0.21323 0.21502 0.21617 Eigenvalues --- 0.21937 0.22064 0.22223 0.22501 0.22620 Eigenvalues --- 0.23962 0.24608 0.24847 0.24988 0.25001 Eigenvalues --- 0.25162 0.25935 0.27371 0.27646 0.28162 Eigenvalues --- 0.33702 0.33971 0.34212 0.34275 0.34346 Eigenvalues --- 0.34668 0.37105 0.38543 0.39479 0.40793 Eigenvalues --- 0.41551 0.42549 0.47178 0.48651 0.49050 Eigenvalues --- 0.49950 0.51137 0.52170 0.54328 0.55093 Eigenvalues --- 0.58703 0.60529 0.61065 0.61179 0.65464 Eigenvalues --- 0.67753 0.68959 0.73432 0.77000 0.77151 Eigenvalues --- 0.77196 0.81691 0.92075 0.92761 0.93577 Eigenvalues --- 0.94822 0.96413 0.97511 0.98364 0.99927 Eigenvalues --- 1.00095 1.00386 1.01655 1.420551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.682 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.14311722 RMS(Int)= 0.00296289 Iteration 2 RMS(Cart)= 0.00661613 RMS(Int)= 0.00018628 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00018622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05174 0.00316 0.00000 0.00354 0.00354 3.05528 R2 3.08234 0.00116 0.00000 0.00137 0.00137 3.08371 R3 3.02157 0.00262 0.00000 0.00239 0.00239 3.02396 R4 2.77853 -0.00080 0.00000 -0.00072 -0.00072 2.77780 R5 3.09202 0.00111 0.00000 0.00094 0.00094 3.09296 R6 3.00738 0.00172 0.00000 0.00188 0.00188 3.00926 R7 3.04014 0.00305 0.00000 0.00405 0.00405 3.04419 R8 2.78259 -0.00100 0.00000 -0.00089 -0.00089 2.78171 R9 3.09671 0.00105 0.00000 0.00045 0.00045 3.09716 R10 3.01191 0.00180 0.00000 0.00435 0.00435 3.01627 R11 3.03381 0.00362 0.00000 0.00493 0.00493 3.03874 R12 2.78298 -0.00008 0.00000 -0.00061 -0.00061 2.78237 R13 2.74442 -0.00101 0.00000 -0.00355 -0.00355 2.74087 R14 1.83988 0.00141 0.00000 0.00143 0.00143 1.84131 R15 1.83617 0.00084 0.00000 0.00115 0.00115 1.83732 R16 1.83552 0.00080 0.00000 0.00139 0.00139 1.83691 R17 1.83529 0.00056 0.00000 0.00119 0.00119 1.83648 R18 2.61111 0.01194 0.00000 0.01875 0.01875 2.62985 R19 1.87757 -0.00797 0.00000 -0.01250 -0.01250 1.86507 R20 2.67716 -0.00162 0.00000 -0.00270 -0.00270 2.67446 R21 1.82687 0.00004 0.00000 0.00041 0.00041 1.82728 R22 2.65774 0.00929 0.00000 0.01326 0.01325 2.67099 R23 2.70030 -0.00097 0.00000 -0.00051 -0.00043 2.69987 R24 2.36393 -0.01406 0.00000 -0.01756 -0.01756 2.34637 R25 2.56019 0.00203 0.00000 0.00116 0.00116 2.56135 R26 1.90563 0.00090 0.00000 0.00024 0.00024 1.90587 R27 1.90141 0.00089 0.00000 0.00014 0.00014 1.90155 R28 2.81229 -0.00398 0.00000 -0.00550 -0.00550 2.80679 R29 2.68929 -0.00740 0.00000 0.00211 0.00214 2.69143 R30 2.55694 0.01219 0.00000 0.01167 0.01171 2.56865 R31 2.53627 0.01530 0.00000 0.01597 0.01595 2.55222 R32 2.50935 -0.00024 0.00000 -0.00228 -0.00232 2.50703 R33 2.85112 0.00405 0.00000 0.00618 0.00618 2.85730 R34 2.06871 0.00004 0.00000 -0.00031 -0.00031 2.06840 R35 2.06801 0.00019 0.00000 0.00138 0.00138 2.06940 R36 2.96431 -0.01029 0.00000 -0.01172 -0.01169 2.95262 R37 2.07495 -0.00015 0.00000 -0.00121 -0.00121 2.07374 R38 2.94936 -0.00503 0.00000 -0.00927 -0.00929 2.94007 R39 2.07110 0.00043 0.00000 0.00174 0.00174 2.07284 R40 2.93625 0.00868 0.00000 0.01170 0.01162 2.94787 R41 2.09288 -0.00136 0.00000 -0.00153 -0.00153 2.09135 R42 2.07326 0.00018 0.00000 0.00088 0.00088 2.07414 R43 2.69141 0.00706 0.00000 0.00661 0.00658 2.69800 R44 2.57738 -0.00141 0.00000 -0.00487 -0.00486 2.57252 R45 2.04075 -0.00138 0.00000 0.00021 0.00021 2.04096 R46 2.04370 0.00134 0.00000 0.00136 0.00136 2.04507 A1 1.73100 0.00095 0.00000 0.00670 0.00671 1.73771 A2 1.75682 0.00184 0.00000 0.00434 0.00436 1.76118 A3 2.04955 -0.00088 0.00000 -0.00347 -0.00348 2.04607 A4 1.85142 -0.00306 0.00000 -0.01090 -0.01091 1.84051 A5 1.95629 0.00160 0.00000 0.00307 0.00305 1.95934 A6 2.07584 -0.00047 0.00000 0.00051 0.00050 2.07634 A7 1.75030 0.00007 0.00000 -0.00006 -0.00008 1.75023 A8 1.85615 -0.00143 0.00000 -0.00680 -0.00681 1.84935 A9 1.93848 0.00123 0.00000 0.00399 0.00399 1.94247 A10 1.76812 -0.00036 0.00000 -0.00203 -0.00204 1.76608 A11 2.08521 0.00058 0.00000 0.00353 0.00353 2.08873 A12 2.03205 -0.00034 0.00000 -0.00003 -0.00003 2.03202 A13 1.74609 0.00015 0.00000 0.00080 0.00081 1.74689 A14 1.76886 0.00180 0.00000 0.00270 0.00270 1.77155 A15 2.02842 -0.00136 0.00000 -0.00287 -0.00288 2.02554 A16 1.86519 -0.00247 0.00000 -0.00635 -0.00634 1.85884 A17 2.00034 0.00115 0.00000 0.00177 0.00177 2.00211 A18 2.02082 0.00059 0.00000 0.00336 0.00336 2.02418 A19 2.25583 0.00700 0.00000 0.02511 0.02511 2.28093 A20 2.18374 0.00402 0.00000 0.02060 0.02060 2.20434 A21 2.06908 0.00329 0.00000 0.01148 0.01148 2.08055 A22 1.97013 -0.00052 0.00000 -0.00039 -0.00039 1.96974 A23 1.96002 0.00043 0.00000 0.00113 0.00113 1.96115 A24 2.00077 -0.00142 0.00000 -0.00884 -0.00884 1.99193 A25 1.93541 -0.00026 0.00000 -0.00112 -0.00112 1.93429 A26 1.76366 0.01870 0.00000 0.07887 0.07887 1.84253 A27 1.89384 0.00053 0.00000 0.00227 0.00227 1.89611 A28 1.91673 0.00608 0.00000 0.00459 0.00455 1.92128 A29 2.06292 -0.00061 0.00000 -0.00258 -0.00259 2.06032 A30 2.12103 0.00059 0.00000 0.00333 0.00331 2.12434 A31 2.07944 0.00001 0.00000 0.00099 0.00098 2.08042 A32 2.07826 -0.03822 0.00000 -0.03022 -0.03066 2.04760 A33 2.10833 0.03228 0.00000 0.02585 0.02553 2.13386 A34 2.08567 0.00604 0.00000 0.01089 0.01067 2.09635 A35 2.09230 -0.00133 0.00000 0.00233 0.00227 2.09456 A36 1.90913 -0.00290 0.00000 -0.01154 -0.01152 1.89761 A37 1.88768 0.00059 0.00000 0.00157 0.00158 1.88927 A38 1.91308 0.00118 0.00000 0.00307 0.00309 1.91618 A39 1.92267 0.00155 0.00000 0.00515 0.00514 1.92780 A40 1.91234 0.00073 0.00000 0.00586 0.00585 1.91819 A41 1.91875 -0.00116 0.00000 -0.00424 -0.00426 1.91449 A42 1.77567 0.02551 0.00000 0.08259 0.08296 1.85863 A43 1.85070 -0.00524 0.00000 -0.00862 -0.00867 1.84203 A44 1.94021 -0.00194 0.00000 0.00213 0.00245 1.94266 A45 2.03172 -0.01641 0.00000 -0.01621 -0.01734 2.01438 A46 1.91187 -0.00410 0.00000 -0.03863 -0.03955 1.87232 A47 1.94526 0.00409 0.00000 -0.01102 -0.01193 1.93333 A48 1.88032 0.00274 0.00000 0.00561 0.00560 1.88592 A49 1.88194 -0.00427 0.00000 -0.00473 -0.00471 1.87722 A50 1.91002 0.00086 0.00000 0.00184 0.00180 1.91182 A51 1.96262 0.00186 0.00000 0.00659 0.00662 1.96924 A52 1.93872 -0.00177 0.00000 -0.00383 -0.00380 1.93492 A53 1.88903 0.00049 0.00000 -0.00548 -0.00554 1.88349 A54 2.04264 -0.00758 0.00000 -0.00999 -0.01007 2.03257 A55 1.92715 0.00387 0.00000 0.00436 0.00447 1.93162 A56 1.97050 -0.00159 0.00000 -0.00983 -0.00983 1.96067 A57 1.80464 0.00250 0.00000 -0.00002 0.00002 1.80467 A58 1.84743 0.00142 0.00000 0.00727 0.00725 1.85467 A59 1.85564 0.00245 0.00000 0.01098 0.01082 1.86646 A60 1.92758 -0.00175 0.00000 0.00429 0.00436 1.93194 A61 1.94869 -0.00037 0.00000 -0.00451 -0.00448 1.94421 A62 1.92857 0.00023 0.00000 0.00195 0.00194 1.93052 A63 1.81373 0.00134 0.00000 0.00182 0.00176 1.81549 A64 1.93948 0.00066 0.00000 -0.00322 -0.00325 1.93623 A65 1.90303 -0.00005 0.00000 -0.00053 -0.00053 1.90249 A66 2.09939 -0.02298 0.00000 -0.03225 -0.03232 2.06707 A67 2.10036 0.02624 0.00000 0.04296 0.04288 2.14324 A68 2.08328 -0.00322 0.00000 -0.01042 -0.01041 2.07287 A69 2.03865 0.00029 0.00000 0.00166 0.00167 2.04032 A70 2.10548 -0.00200 0.00000 -0.00686 -0.00686 2.09863 A71 2.13886 0.00173 0.00000 0.00541 0.00534 2.14421 A72 2.11513 -0.00431 0.00000 -0.00356 -0.00350 2.11163 A73 2.02333 0.00502 0.00000 0.00740 0.00736 2.03069 A74 2.14463 -0.00072 0.00000 -0.00393 -0.00398 2.14066 A75 2.03796 0.00112 0.00000 -0.00086 -0.00087 2.03710 A76 2.13918 -0.00018 0.00000 0.00039 0.00039 2.13957 A77 2.10564 -0.00094 0.00000 0.00049 0.00049 2.10613 D1 -2.99894 -0.00191 0.00000 -0.02959 -0.02958 -3.02853 D2 1.39206 0.00062 0.00000 -0.02092 -0.02092 1.37114 D3 -0.88947 0.00029 0.00000 -0.02285 -0.02285 -0.91232 D4 -1.75106 -0.00026 0.00000 0.03881 0.03883 -1.71223 D5 0.06370 0.00130 0.00000 0.04310 0.04309 0.10678 D6 2.35582 -0.00056 0.00000 0.03738 0.03738 2.39320 D7 3.09786 -0.00000 0.00000 -0.01084 -0.01085 3.08701 D8 1.30200 -0.00085 0.00000 -0.01667 -0.01665 1.28535 D9 -0.92044 0.00010 0.00000 -0.01134 -0.01135 -0.93179 D10 -1.32925 -0.00019 0.00000 0.01887 0.01887 -1.31038 D11 0.50547 -0.00094 0.00000 0.01484 0.01485 0.52032 D12 2.73240 -0.00156 0.00000 0.01262 0.01262 2.74502 D13 3.08103 -0.00128 0.00000 -0.02041 -0.02041 3.06062 D14 1.17601 0.00030 0.00000 -0.01270 -0.01270 1.16331 D15 -1.08194 0.00067 0.00000 -0.01338 -0.01338 -1.09532 D16 1.46339 0.00004 0.00000 -0.02095 -0.02095 1.44244 D17 -2.99797 -0.00042 0.00000 -0.02365 -0.02365 -3.02162 D18 -0.70678 -0.00020 0.00000 -0.02072 -0.02072 -0.72751 D19 -3.13625 0.00030 0.00000 0.00209 0.00209 -3.13416 D20 1.23337 0.00239 0.00000 0.00785 0.00784 1.24122 D21 -0.97268 0.00111 0.00000 0.00329 0.00329 -0.96939 D22 -0.81146 -0.00086 0.00000 -0.00821 -0.00821 -0.81967 D23 1.02496 0.00048 0.00000 -0.00670 -0.00670 1.01826 D24 -2.99443 0.00007 0.00000 -0.00619 -0.00619 -3.00062 D25 -2.38146 0.00026 0.00000 -0.03015 -0.03016 -2.41162 D26 2.08164 0.00014 0.00000 -0.03020 -0.03020 2.05145 D27 -0.17041 0.00026 0.00000 -0.02972 -0.02971 -0.20012 D28 -2.63572 0.00017 0.00000 -0.01072 -0.01072 -2.64643 D29 1.55319 -0.00038 0.00000 -0.01117 -0.01117 1.54201 D30 -0.53865 -0.00001 0.00000 -0.00876 -0.00876 -0.54742 D31 0.59982 0.00251 0.00000 0.07552 0.07553 0.67535 D32 2.65713 0.00357 0.00000 0.07196 0.07205 2.72917 D33 -1.55146 0.00830 0.00000 0.08243 0.08234 -1.46912 D34 -1.85572 -0.00044 0.00000 0.00702 0.00701 -1.84871 D35 2.41862 -0.00081 0.00000 0.00485 0.00487 2.42349 D36 0.29740 -0.00066 0.00000 0.00725 0.00725 0.30466 D37 -2.67758 0.00875 0.00000 -0.02780 -0.02799 -2.70557 D38 -0.54535 0.00005 0.00000 -0.01086 -0.01077 -0.55611 D39 1.57161 0.00062 0.00000 -0.02845 -0.02922 1.54240 D40 2.51309 0.00082 0.00000 0.01048 0.01041 2.52350 D41 0.39076 -0.00053 0.00000 0.00209 0.00197 0.39274 D42 -1.66029 0.00083 0.00000 0.01030 0.01025 -1.65004 D43 0.08855 0.00031 0.00000 -0.00321 -0.00324 0.08531 D44 -3.03279 -0.00079 0.00000 -0.01461 -0.01459 -3.04737 D45 3.01575 0.00025 0.00000 0.00618 0.00615 3.02190 D46 -0.10559 -0.00086 0.00000 -0.00523 -0.00520 -0.11079 D47 -3.10566 -0.00194 0.00000 0.06939 0.06968 -3.03598 D48 1.17523 -0.00449 0.00000 0.03415 0.03437 1.20961 D49 -1.05115 0.00713 0.00000 0.09768 0.09681 -0.95434 D50 0.19503 -0.00312 0.00000 0.02134 0.02187 0.21691 D51 -1.80725 -0.00567 0.00000 -0.01389 -0.01344 -1.82069 D52 2.24955 0.00595 0.00000 0.04963 0.04900 2.29855 D53 -0.04167 -0.00111 0.00000 -0.00439 -0.00415 -0.04583 D54 3.11882 -0.00374 0.00000 -0.02249 -0.02187 3.09695 D55 2.94291 0.00256 0.00000 0.04447 0.04407 2.98698 D56 -0.17978 -0.00006 0.00000 0.02638 0.02635 -0.15342 D57 3.07198 -0.00159 0.00000 0.03174 0.03237 3.10435 D58 -0.08414 -0.00184 0.00000 0.02450 0.02507 -0.05907 D59 0.09016 0.00120 0.00000 -0.01282 -0.01308 0.07708 D60 -3.06596 0.00095 0.00000 -0.02005 -0.02038 -3.08634 D61 -2.97635 -0.00311 0.00000 -0.04003 -0.04019 -3.01654 D62 0.14633 -0.00102 0.00000 -0.02275 -0.02252 0.12380 D63 3.13493 -0.00042 0.00000 -0.00594 -0.00602 3.12891 D64 -0.02734 0.00066 0.00000 0.00555 0.00550 -0.02185 D65 1.04881 0.00146 0.00000 0.00591 0.00586 1.05467 D66 3.12016 -0.00094 0.00000 0.00759 0.00763 3.12780 D67 -1.04292 -0.00028 0.00000 0.00239 0.00239 -1.04053 D68 3.12150 0.00134 0.00000 0.00388 0.00382 3.12532 D69 -1.09033 -0.00106 0.00000 0.00556 0.00559 -1.08474 D70 1.02977 -0.00040 0.00000 0.00036 0.00035 1.03012 D71 -1.04871 0.00135 0.00000 0.00565 0.00561 -1.04310 D72 1.02264 -0.00105 0.00000 0.00733 0.00739 1.03003 D73 -3.14044 -0.00038 0.00000 0.00213 0.00214 -3.13830 D74 2.59529 0.00028 0.00000 0.01177 0.01184 2.60712 D75 0.47275 -0.00200 0.00000 0.01219 0.01210 0.48486 D76 -1.47481 -0.00623 0.00000 -0.00260 -0.00258 -1.47739 D77 -1.72828 0.01976 0.00000 0.09932 0.09916 -1.62912 D78 2.43236 0.01748 0.00000 0.09973 0.09943 2.53180 D79 0.48480 0.01325 0.00000 0.08494 0.08475 0.56956 D80 0.48159 0.00361 0.00000 0.02094 0.02091 0.50250 D81 -1.64095 0.00133 0.00000 0.02136 0.02118 -1.61977 D82 2.69467 -0.00290 0.00000 0.00657 0.00650 2.70118 D83 -2.16026 0.00091 0.00000 0.00911 0.00912 -2.15113 D84 -0.06811 0.00038 0.00000 0.00698 0.00703 -0.06108 D85 1.97615 0.00139 0.00000 0.00584 0.00584 1.98199 D86 2.05253 -0.00081 0.00000 0.00135 0.00135 2.05388 D87 -2.13852 -0.00134 0.00000 -0.00078 -0.00074 -2.13926 D88 -0.09425 -0.00033 0.00000 -0.00192 -0.00193 -0.09618 D89 -0.09568 -0.00013 0.00000 0.00573 0.00573 -0.08995 D90 1.99646 -0.00067 0.00000 0.00360 0.00364 2.00010 D91 -2.24246 0.00034 0.00000 0.00246 0.00245 -2.24001 D92 -0.35469 0.00269 0.00000 -0.00044 -0.00045 -0.35514 D93 -2.43244 0.00415 0.00000 -0.00433 -0.00440 -2.43685 D94 1.78125 0.00270 0.00000 -0.00132 -0.00132 1.77993 D95 1.84376 -0.00269 0.00000 -0.01005 -0.01008 1.83368 D96 -0.23400 -0.00123 0.00000 -0.01394 -0.01403 -0.24803 D97 -2.30349 -0.00268 0.00000 -0.01093 -0.01095 -2.31443 D98 -2.49790 0.00080 0.00000 0.00204 0.00202 -2.49589 D99 1.70753 0.00226 0.00000 -0.00186 -0.00194 1.70559 D100 -0.36196 0.00081 0.00000 0.00116 0.00115 -0.36081 D101 3.05836 0.00140 0.00000 0.01877 0.01871 3.07707 D102 -0.05309 0.00094 0.00000 0.01832 0.01835 -0.03474 D103 -0.06179 0.00026 0.00000 0.00675 0.00672 -0.05507 D104 3.10995 -0.00021 0.00000 0.00630 0.00636 3.11631 D105 0.02623 -0.00072 0.00000 -0.00224 -0.00210 0.02413 D106 3.13829 -0.00025 0.00000 -0.00179 -0.00175 3.13654 D107 -3.09981 -0.00049 0.00000 0.00541 0.00557 -3.09423 D108 0.01226 -0.00002 0.00000 0.00586 0.00592 0.01818 Item Value Threshold Converged? Maximum Force 0.038219 0.002500 NO RMS Force 0.005934 0.001667 NO Maximum Displacement 0.609167 0.010000 NO RMS Displacement 0.141554 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.956892 0.000000 3 P 2.918157 5.213749 0.000000 4 O 1.616785 1.636724 3.622322 0.000000 5 O 1.631830 4.102433 1.638947 2.480624 0.000000 6 O 3.437917 1.592431 5.440039 2.478916 4.681940 7 O 1.600213 3.486512 3.040392 2.480698 2.571990 8 O 3.229077 1.610916 5.999255 2.593041 4.659802 9 O 4.080858 6.281391 1.596140 4.663502 2.479995 10 O 3.380926 4.770222 1.608032 3.385666 2.514559 11 O 8.449503 7.200591 10.464956 8.192706 9.928768 12 O 7.720463 6.109318 9.353942 7.108655 9.000353 13 O 4.859804 4.002706 7.014347 4.714999 6.355643 14 O 1.469950 3.539656 4.025914 2.636232 2.577030 15 O 4.109605 1.472016 5.981390 2.568205 4.914396 16 O 3.476252 6.015020 1.472367 4.521938 2.640806 17 O 8.334493 7.922100 10.432793 8.590537 9.839406 18 N 8.152127 8.476878 10.588117 8.857173 9.586226 19 N 6.176019 5.790446 8.508120 6.425206 7.738389 20 N 7.912320 7.895447 10.237018 8.423176 9.427384 21 C 4.795665 2.625564 6.862490 3.870473 6.117555 22 C 6.097389 5.369030 8.213176 6.094361 7.603147 23 C 5.339008 3.852909 7.265529 4.787677 6.707820 24 C 7.190926 5.856736 9.354137 6.888148 8.704270 25 C 6.841957 5.123469 8.819262 6.245432 8.246322 26 C 7.476089 7.209450 9.728988 7.823434 9.009975 27 C 7.305897 7.431076 9.766999 7.893496 8.811045 28 C 5.401617 5.154366 7.966147 5.733183 6.997128 29 C 6.033924 6.081479 8.636336 6.552663 7.574462 30 H 2.172887 4.409761 3.125503 3.375325 2.882660 31 H 3.574783 2.175385 6.323413 2.971845 4.848784 32 H 4.176677 6.063667 2.181983 4.497770 2.576456 33 H 3.952242 5.255937 2.154402 4.006800 3.283094 34 H 8.610158 7.647153 10.637505 8.531658 10.104119 35 H 8.171994 6.294304 9.757196 7.389468 9.400220 36 H 9.032328 9.392831 11.378268 9.766867 10.447969 37 H 7.984627 8.453852 10.442016 8.753026 9.359330 38 H 5.497929 3.087923 7.296488 4.356904 6.657456 39 H 5.061343 2.701574 7.434246 4.161727 6.483992 40 H 6.457722 6.050438 8.271267 6.583744 7.860764 41 H 5.430206 4.252163 6.945151 4.921680 6.633861 42 H 7.321093 5.809512 9.716315 6.975849 8.895283 43 H 7.186314 5.078388 9.292768 6.406749 8.597886 44 H 4.496433 4.079741 7.155233 4.694422 6.119310 45 H 5.774422 5.960710 8.456316 6.349054 7.261426 6 7 8 9 10 6 O 0.000000 7 O 3.193278 0.000000 8 O 2.475163 3.874738 0.000000 9 O 6.760436 4.556446 7.068894 0.000000 10 O 4.827670 3.277486 5.919418 2.567428 0.000000 11 O 5.928564 7.548729 6.870023 12.011492 10.042758 12 O 4.665670 6.793856 6.369641 10.851728 8.579146 13 O 2.783672 4.055648 3.750064 8.523223 6.740777 14 O 4.219930 2.645702 3.114461 4.951118 4.770126 15 O 2.650231 4.794434 2.621556 6.812909 5.326255 16 O 5.953639 3.051011 6.618061 2.584668 2.612985 17 O 6.855327 7.433090 7.191797 11.964546 10.435591 18 N 8.189127 7.914179 7.125824 11.819393 11.172032 19 N 4.913443 5.474970 4.960538 9.987395 8.569547 20 N 7.208514 7.311480 6.807030 11.649164 10.548669 21 C 1.450404 4.444988 3.056293 8.204779 6.192089 22 C 4.178973 5.209425 4.925994 9.748977 8.012306 23 C 2.407885 4.570370 4.048804 8.744321 6.675462 24 C 4.663114 6.419780 5.479298 10.867013 8.963638 25 C 3.813801 6.098593 5.145206 10.296729 8.189795 26 C 6.320293 6.723415 6.318231 11.212371 9.856920 27 C 6.997861 6.942526 6.178114 11.086443 10.205932 28 C 4.628188 5.010741 4.061316 9.349385 8.175449 29 C 5.795094 5.832096 4.779893 9.923536 9.046815 30 H 4.078755 0.974379 4.610062 4.618682 3.693629 31 H 3.358764 4.520575 0.972267 7.219896 6.345930 32 H 6.728587 4.904763 6.905052 0.972049 2.780719 33 H 5.023210 3.448278 6.420628 3.200958 0.971825 34 H 6.409491 7.669816 7.184018 12.196268 10.348236 35 H 4.929445 7.340325 6.677270 11.203579 8.861162 36 H 9.015871 8.696394 8.078791 12.631160 11.968281 37 H 8.347476 7.922866 7.032298 11.578308 11.126675 38 H 2.072652 5.174984 3.833155 8.572842 6.411525 39 H 2.092443 4.955469 2.622873 8.716627 6.904878 40 H 4.735990 5.342748 5.762334 9.846892 8.071490 41 H 2.668703 4.432468 4.739947 8.453640 6.234572 42 H 4.858262 6.768648 5.198578 11.174366 9.391952 43 H 3.991152 6.656071 5.066312 10.700594 8.614445 44 H 3.653240 4.234977 3.010258 8.515408 7.294317 45 H 5.958543 5.848857 4.527552 9.626577 8.978621 11 12 13 14 15 11 O 0.000000 12 O 2.608961 0.000000 13 O 3.589751 3.430825 0.000000 14 O 8.658810 8.330214 5.156759 0.000000 15 O 8.058793 6.723134 5.193804 4.691441 0.000000 16 O 10.292001 9.383274 6.978033 4.408468 6.998640 17 O 2.814717 5.065401 4.083364 8.189817 9.086184 18 N 6.862624 8.720804 6.157973 7.242107 9.692128 19 N 3.391016 4.742597 2.322880 5.970875 7.023986 20 N 4.743851 6.771001 4.705884 7.379719 9.134371 21 C 4.826472 3.520228 2.380432 5.381439 3.306157 22 C 2.513078 3.321588 1.413427 6.238012 6.521205 23 C 3.586680 2.445318 1.428710 5.898037 4.754104 24 C 1.391659 2.459096 2.371167 7.374261 6.747240 25 C 2.429612 1.415264 2.408906 7.282371 5.817868 26 C 3.478453 5.446662 3.647093 7.179629 8.426193 27 C 5.612162 7.378578 4.835548 6.570788 8.666254 28 C 4.563963 5.614092 2.634072 4.951805 6.411097 29 C 5.578422 6.905106 3.991700 5.277411 7.310151 30 H 7.836800 7.294657 4.465620 2.884794 5.742833 31 H 7.685799 7.258364 4.677037 3.205996 2.779243 32 H 12.240459 11.005146 8.726289 5.016316 6.407645 33 H 9.842070 8.317218 6.703829 5.364446 5.880564 34 H 0.986952 3.476866 3.825186 8.714528 8.620176 35 H 3.328762 0.966955 4.153933 8.837642 6.702743 36 H 7.136404 9.176466 6.824176 8.159651 10.622477 37 H 7.650943 9.356653 6.583760 6.933669 9.643559 38 H 5.245256 3.475262 3.338522 6.220983 3.323799 39 H 4.854037 4.006268 2.629576 5.370658 3.289063 40 H 2.641569 3.416714 2.080666 6.708140 7.246586 41 H 4.002702 2.411989 2.071881 6.204086 5.138685 42 H 2.081399 3.292316 2.789388 7.330598 6.623671 43 H 3.022438 2.073952 3.111649 7.570228 5.540092 44 H 4.877643 5.418262 2.195330 4.137481 5.350805 45 H 6.534082 7.679791 4.612762 4.804180 7.139038 16 17 18 19 20 16 O 0.000000 17 O 9.993776 0.000000 18 N 10.199605 4.559705 0.000000 19 N 8.244732 2.292207 4.059685 0.000000 20 N 9.803164 2.276509 2.285687 2.388292 0.000000 21 C 7.289487 6.183044 8.030313 4.477920 6.813237 22 C 8.010582 2.707274 5.542307 1.485291 3.722812 23 C 7.398273 4.965236 7.477489 3.563969 5.934444 24 C 9.290427 3.047302 6.349494 2.576696 4.452115 25 C 8.921745 4.537068 7.651146 3.741801 5.883992 26 C 9.335768 1.241644 3.535005 1.424244 1.350577 27 C 9.415645 3.465065 1.355408 2.705417 1.326664 28 C 7.815792 3.519613 3.619806 1.359270 2.762073 29 C 8.437464 4.013003 2.413465 2.367732 2.419404 30 H 2.697356 7.410628 7.707828 5.564689 7.180239 31 H 7.046139 7.919853 7.393228 5.682482 7.338527 32 H 3.425294 12.319251 12.114423 10.264491 11.985815 33 H 2.640545 10.276905 11.332988 8.557381 10.552505 34 H 10.351267 1.915405 6.215101 3.050167 4.008070 35 H 9.899493 5.934498 9.511667 5.575546 7.611472 36 H 10.903186 4.627939 1.008543 4.607498 2.449060 37 H 10.103864 5.471283 1.006256 4.674984 3.211999 38 H 7.826477 6.970034 9.069230 5.446595 7.781107 39 H 7.902977 6.079406 7.536360 4.293367 6.485339 40 H 7.902125 2.604284 5.930709 2.092471 3.958722 41 H 6.998855 5.411567 8.183821 4.213604 6.553134 42 H 9.744362 3.291195 5.934532 2.612925 4.263310 43 H 9.542445 5.217220 8.017213 4.350312 6.400646 44 H 7.157191 4.361998 4.543312 2.077802 3.840258 45 H 8.351028 5.093643 2.705927 3.349973 3.399968 21 22 23 24 25 21 C 0.000000 22 C 3.551954 0.000000 23 C 1.512019 2.329314 0.000000 24 C 3.585500 1.562460 2.455592 0.000000 25 C 2.555814 2.450388 1.555818 1.559947 0.000000 26 C 5.803123 2.485208 4.772849 3.197501 4.636848 27 C 6.769800 4.188607 6.144850 5.032119 6.315769 28 C 4.439197 2.491789 3.946858 3.523871 4.425073 29 C 5.693219 3.742784 5.300344 4.679934 5.709326 30 H 5.236184 5.441008 5.162370 6.788388 6.638297 31 H 3.923828 5.787554 4.986859 6.296256 6.004644 32 H 8.169650 10.013304 8.866693 11.044952 10.403810 33 H 6.295536 7.901983 6.593214 8.858037 8.071943 34 H 5.439487 2.513923 4.148762 1.909999 3.232442 35 H 3.709699 4.188520 2.976713 3.195771 1.952620 36 H 8.801250 6.053330 8.131691 6.806339 8.198656 37 H 8.312522 6.153054 7.914384 7.012105 8.215153 38 H 1.094552 4.391117 2.154295 4.155400 2.823977 39 H 1.095077 3.639271 2.147746 3.534924 2.790830 40 H 4.238792 1.097377 2.840841 2.204916 2.976340 41 H 2.161177 2.872374 1.096900 3.138968 2.161878 42 H 3.737174 2.152828 2.988871 1.106697 2.159693 43 H 2.563908 3.273936 2.201304 2.180198 1.097586 44 H 3.617107 2.647992 3.406497 3.642411 4.165536 45 H 6.019958 4.618015 5.872816 5.535516 6.415685 26 27 28 29 30 26 C 0.000000 27 C 2.318702 0.000000 28 C 2.412168 2.374697 0.000000 29 C 2.776967 1.427718 1.361319 0.000000 30 H 6.689318 6.815864 5.127949 5.821518 0.000000 31 H 6.982259 6.577562 4.655305 5.160152 5.217145 32 H 11.541319 11.375775 9.565535 10.144545 5.123737 33 H 9.794421 10.323092 8.309090 9.244252 3.762227 34 H 2.781805 5.017174 4.330775 5.199349 7.843861 35 H 6.307086 8.176818 6.358340 7.646316 7.921391 36 H 3.797508 2.034656 4.404665 3.315945 8.435865 37 H 4.375284 2.069708 3.971443 2.633161 7.707567 38 H 6.713142 7.799726 5.497298 6.753224 6.016623 39 H 5.591745 6.332059 4.075475 5.215432 5.721739 40 H 2.690990 4.618469 3.233676 4.378255 5.442903 41 H 5.345381 6.847529 4.705112 6.062274 4.985928 42 H 3.208127 4.680545 3.275272 4.281358 7.175066 43 H 5.246069 6.727165 4.841548 6.049290 7.285847 44 H 3.369627 3.384810 1.080030 2.146185 4.509223 45 H 3.858716 2.207690 2.127773 1.082202 5.851790 31 32 33 34 35 31 H 0.000000 32 H 6.961584 0.000000 33 H 6.952441 3.578241 0.000000 34 H 7.984203 12.480039 10.139423 0.000000 35 H 7.523270 11.292171 8.617916 4.264380 0.000000 36 H 8.377890 12.968312 12.078348 6.391717 9.991664 37 H 7.181595 11.842220 11.362106 7.065314 10.122509 38 H 4.602192 8.474897 6.481998 5.986077 3.382529 39 H 3.379260 8.626099 7.113678 5.432964 4.178991 40 H 6.657060 10.202638 7.838028 2.474527 4.367899 41 H 5.699189 8.639839 6.010133 4.547132 2.946207 42 H 5.904638 11.287195 9.392029 2.463509 3.845130 43 H 5.827019 10.712574 8.585621 3.883066 2.134001 44 H 3.668226 8.668986 7.490475 4.843709 6.081608 45 H 4.720881 9.792530 9.281286 6.221880 8.367407 36 37 38 39 40 36 H 0.000000 37 H 1.737785 0.000000 38 H 9.823735 9.368623 0.000000 39 H 8.342160 7.774513 1.790257 0.000000 40 H 6.321002 6.604444 4.993534 4.531112 0.000000 41 H 8.793785 8.641964 2.498443 3.065833 2.988702 42 H 6.444395 6.545609 4.348599 3.352589 3.044407 43 H 8.607512 8.529116 2.620321 2.503133 3.969048 44 H 5.392538 4.742256 4.700673 3.258626 3.476839 45 H 3.706164 2.505344 7.081148 5.464887 5.303999 41 42 43 44 45 41 H 0.000000 42 H 3.890429 0.000000 43 H 2.948063 2.271300 0.000000 44 H 4.191678 3.421119 4.506351 0.000000 45 H 6.658383 5.058329 6.657064 2.496221 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.759461 0.902553 0.428289 2 15 0 -1.523200 -1.392787 1.823382 3 15 0 -5.094466 0.747176 -1.315056 4 8 0 -2.738432 -0.566897 1.102284 5 8 0 -4.356189 1.036285 0.119346 6 8 0 -0.682051 -1.834224 0.545321 7 8 0 -2.075689 0.596906 -0.985825 8 8 0 -0.552535 -0.280067 2.467364 9 8 0 -6.606801 1.072429 -0.921718 10 8 0 -4.982956 -0.853796 -1.416154 11 8 0 4.983146 -2.070692 -1.186006 12 8 0 3.064673 -3.826492 -1.394111 13 8 0 1.693459 -0.815062 -0.487678 14 8 0 -2.253152 2.020782 1.236971 15 8 0 -2.044927 -2.417788 2.742080 16 8 0 -4.582516 1.503513 -2.469926 17 8 0 5.335699 0.698793 -1.544180 18 7 0 4.567680 4.437805 0.949982 19 7 0 3.362224 0.797357 -0.382330 20 7 0 4.928084 2.600569 -0.361137 21 6 0 0.577938 -2.527860 0.732319 22 6 0 3.008170 -0.538433 -0.926756 23 6 0 1.477258 -2.226682 -0.445271 24 6 0 3.881079 -1.726417 -0.409065 25 6 0 2.869644 -2.911540 -0.332133 26 6 0 4.601063 1.364741 -0.796849 27 6 0 4.172968 3.205502 0.546548 28 6 0 2.616080 1.412573 0.572862 29 6 0 2.988144 2.617974 1.084493 30 1 0 -2.043704 1.377972 -1.567483 31 1 0 -0.868006 0.029549 3.333342 32 1 0 -6.897202 0.664581 -0.088528 33 1 0 -4.747942 -1.127494 -2.318541 34 1 0 5.358539 -1.216109 -1.506696 35 1 0 2.979275 -4.725115 -1.047433 36 1 0 5.361495 4.855943 0.489354 37 1 0 3.997995 5.003528 1.556585 38 1 0 0.372627 -3.601320 0.792125 39 1 0 1.052654 -2.190732 1.659779 40 1 0 3.056593 -0.467750 -2.020783 41 1 0 1.014836 -2.555368 -1.384058 42 1 0 4.162095 -1.474265 0.631237 43 1 0 2.981680 -3.414727 0.636859 44 1 0 1.714340 0.902968 0.878855 45 1 0 2.387773 3.105439 1.841523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1976485 0.0711839 0.0625800 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3769.7529606053 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.26269044 A.U. after 12 cycles Convg = 0.9195D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011474585 RMS 0.001968578 Step number 14 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.37D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00297 0.00357 0.00765 0.00977 0.01413 Eigenvalues --- 0.01724 0.01988 0.02360 0.02575 0.02605 Eigenvalues --- 0.02645 0.02670 0.02877 0.02907 0.03171 Eigenvalues --- 0.03243 0.03397 0.03739 0.04289 0.04764 Eigenvalues --- 0.05227 0.05270 0.05283 0.05313 0.05328 Eigenvalues --- 0.05380 0.05415 0.05439 0.05464 0.05528 Eigenvalues --- 0.05550 0.05667 0.05744 0.06169 0.06179 Eigenvalues --- 0.06340 0.07359 0.07846 0.08523 0.10908 Eigenvalues --- 0.11635 0.13328 0.13513 0.13842 0.13898 Eigenvalues --- 0.13949 0.14639 0.14713 0.14802 0.14980 Eigenvalues --- 0.15584 0.15972 0.15994 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16043 0.16222 0.16296 Eigenvalues --- 0.16395 0.16667 0.17173 0.18367 0.19485 Eigenvalues --- 0.20258 0.21320 0.21331 0.21445 0.21721 Eigenvalues --- 0.21896 0.22027 0.22092 0.22497 0.22582 Eigenvalues --- 0.23737 0.24618 0.24814 0.24981 0.24996 Eigenvalues --- 0.25095 0.26678 0.27447 0.27835 0.28126 Eigenvalues --- 0.33701 0.33972 0.34212 0.34274 0.34346 Eigenvalues --- 0.34670 0.36881 0.38550 0.39574 0.40008 Eigenvalues --- 0.41969 0.43516 0.46582 0.48731 0.49025 Eigenvalues --- 0.49300 0.51122 0.51547 0.52459 0.55139 Eigenvalues --- 0.58106 0.58748 0.60943 0.61068 0.61610 Eigenvalues --- 0.66751 0.67942 0.73425 0.77000 0.77126 Eigenvalues --- 0.77195 0.81539 0.92075 0.92769 0.93581 Eigenvalues --- 0.94844 0.96453 0.97500 0.98364 0.99873 Eigenvalues --- 1.00094 1.00386 1.01654 1.400261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.28993 -0.28993 Cosine: 0.960 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.09814549 RMS(Int)= 0.00366183 Iteration 2 RMS(Cart)= 0.00864259 RMS(Int)= 0.00053679 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00053668 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05528 -0.00011 0.00103 0.00259 0.00361 3.05889 R2 3.08371 -0.00018 0.00040 0.00232 0.00271 3.08643 R3 3.02396 0.00149 0.00069 0.00380 0.00449 3.02846 R4 2.77780 -0.00045 -0.00021 -0.00051 -0.00072 2.77709 R5 3.09296 -0.00055 0.00027 0.00175 0.00202 3.09498 R6 3.00926 0.00020 0.00054 0.00216 0.00270 3.01196 R7 3.04419 0.00203 0.00117 0.00490 0.00607 3.05026 R8 2.78171 -0.00056 -0.00026 -0.00056 -0.00082 2.78089 R9 3.09716 -0.00034 0.00013 0.00178 0.00191 3.09907 R10 3.01627 0.00088 0.00126 0.00359 0.00485 3.02112 R11 3.03874 0.00190 0.00143 0.00503 0.00646 3.04520 R12 2.78237 0.00006 -0.00018 0.00022 0.00005 2.78242 R13 2.74087 -0.00048 -0.00103 -0.00015 -0.00118 2.73969 R14 1.84131 0.00043 0.00041 0.00201 0.00243 1.84373 R15 1.83732 0.00012 0.00033 0.00169 0.00202 1.83934 R16 1.83691 0.00026 0.00040 0.00188 0.00228 1.83919 R17 1.83648 0.00008 0.00035 0.00187 0.00222 1.83870 R18 2.62985 -0.00225 0.00544 -0.01222 -0.00678 2.62307 R19 1.86507 -0.00361 -0.00362 -0.00738 -0.01100 1.85407 R20 2.67446 -0.00079 -0.00078 -0.00270 -0.00348 2.67098 R21 1.82728 -0.00019 0.00012 -0.00062 -0.00050 1.82678 R22 2.67099 -0.00130 0.00384 -0.00997 -0.00545 2.66554 R23 2.69987 0.00031 -0.00012 0.00306 0.00358 2.70345 R24 2.34637 -0.00450 -0.00509 -0.00657 -0.01166 2.33470 R25 2.56135 0.00128 0.00034 0.00267 0.00301 2.56436 R26 1.90587 0.00089 0.00007 0.00244 0.00251 1.90838 R27 1.90155 0.00075 0.00004 0.00204 0.00208 1.90363 R28 2.80679 -0.00909 -0.00159 -0.02212 -0.02372 2.78308 R29 2.69143 -0.00126 0.00062 0.00413 0.00489 2.69632 R30 2.56865 0.00131 0.00339 -0.00118 0.00235 2.57100 R31 2.55222 0.00590 0.00462 0.00929 0.01391 2.56613 R32 2.50703 0.00016 -0.00067 0.00005 -0.00076 2.50627 R33 2.85730 0.00164 0.00179 0.00372 0.00552 2.86282 R34 2.06840 0.00022 -0.00009 0.00043 0.00034 2.06875 R35 2.06940 -0.00026 0.00040 -0.00053 -0.00013 2.06926 R36 2.95262 -0.00836 -0.00339 -0.02747 -0.03103 2.92159 R37 2.07374 -0.00014 -0.00035 -0.00087 -0.00122 2.07252 R38 2.94007 -0.00028 -0.00269 0.00348 0.00054 2.94061 R39 2.07284 -0.00005 0.00051 -0.00003 0.00048 2.07332 R40 2.94787 0.00220 0.00337 0.00320 0.00578 2.95365 R41 2.09135 -0.00086 -0.00044 -0.00182 -0.00226 2.08910 R42 2.07414 0.00006 0.00026 0.00031 0.00056 2.07470 R43 2.69800 0.00409 0.00191 0.00754 0.00930 2.70730 R44 2.57252 0.00032 -0.00141 -0.00018 -0.00159 2.57093 R45 2.04096 0.00157 0.00006 0.00680 0.00686 2.04782 R46 2.04507 0.00080 0.00040 0.00294 0.00333 2.04840 A1 1.73771 0.00018 0.00195 0.00072 0.00268 1.74038 A2 1.76118 0.00079 0.00126 0.00201 0.00329 1.76447 A3 2.04607 -0.00047 -0.00101 -0.00213 -0.00315 2.04292 A4 1.84051 -0.00131 -0.00316 -0.00838 -0.01154 1.82897 A5 1.95934 0.00069 0.00089 0.00342 0.00430 1.96365 A6 2.07634 0.00005 0.00015 0.00320 0.00335 2.07969 A7 1.75023 -0.00004 -0.00002 -0.00243 -0.00247 1.74776 A8 1.84935 -0.00084 -0.00197 -0.00600 -0.00798 1.84136 A9 1.94247 0.00055 0.00116 0.00285 0.00400 1.94647 A10 1.76608 0.00012 -0.00059 -0.00061 -0.00121 1.76486 A11 2.08873 0.00019 0.00102 0.00364 0.00466 2.09339 A12 2.03202 -0.00013 -0.00001 0.00089 0.00088 2.03291 A13 1.74689 -0.00014 0.00023 -0.00206 -0.00182 1.74507 A14 1.77155 0.00086 0.00078 0.00358 0.00435 1.77591 A15 2.02554 -0.00056 -0.00083 -0.00172 -0.00257 2.02297 A16 1.85884 -0.00122 -0.00184 -0.00632 -0.00815 1.85069 A17 2.00211 0.00059 0.00051 0.00263 0.00314 2.00525 A18 2.02418 0.00036 0.00097 0.00297 0.00395 2.02812 A19 2.28093 0.00305 0.00728 0.01657 0.02385 2.30478 A20 2.20434 0.00150 0.00597 0.00995 0.01592 2.22027 A21 2.08055 0.00186 0.00333 0.00914 0.01247 2.09302 A22 1.96974 -0.00037 -0.00011 -0.00278 -0.00290 1.96685 A23 1.96115 -0.00008 0.00033 -0.00241 -0.00209 1.95906 A24 1.99193 -0.00077 -0.00256 -0.00855 -0.01111 1.98081 A25 1.93429 -0.00033 -0.00032 -0.00416 -0.00448 1.92981 A26 1.84253 -0.00291 0.02287 -0.03434 -0.01147 1.83106 A27 1.89611 0.00025 0.00066 0.00250 0.00316 1.89927 A28 1.92128 -0.00081 0.00132 -0.01666 -0.01686 1.90442 A29 2.06032 -0.00013 -0.00075 -0.00150 -0.00225 2.05807 A30 2.12434 0.00017 0.00096 0.00116 0.00212 2.12646 A31 2.08042 -0.00007 0.00028 -0.00045 -0.00017 2.08025 A32 2.04760 -0.01147 -0.00889 -0.00088 -0.01097 2.03663 A33 2.13386 0.00617 0.00740 -0.01411 -0.00791 2.12596 A34 2.09635 0.00537 0.00309 0.02126 0.02379 2.12014 A35 2.09456 -0.00038 0.00066 0.00196 0.00261 2.09718 A36 1.89761 -0.00094 -0.00334 -0.00693 -0.01026 1.88735 A37 1.88927 0.00028 0.00046 0.00476 0.00524 1.89451 A38 1.91618 0.00060 0.00090 0.00227 0.00315 1.91932 A39 1.92780 0.00068 0.00149 0.00591 0.00742 1.93522 A40 1.91819 -0.00024 0.00170 -0.00293 -0.00124 1.91695 A41 1.91449 -0.00038 -0.00124 -0.00298 -0.00423 1.91026 A42 1.85863 0.00322 0.02405 -0.01923 0.00545 1.86408 A43 1.84203 0.00182 -0.00251 -0.00041 -0.00476 1.83727 A44 1.94266 0.00076 0.00071 0.02920 0.03068 1.97334 A45 2.01438 -0.00550 -0.00503 -0.00734 -0.01187 2.00251 A46 1.87232 0.00037 -0.01147 0.00407 -0.00827 1.86405 A47 1.93333 -0.00042 -0.00346 -0.00490 -0.00866 1.92467 A48 1.88592 0.00038 0.00162 0.00131 0.00316 1.88908 A49 1.87722 -0.00053 -0.00137 0.00867 0.00566 1.88288 A50 1.91182 0.00001 0.00052 -0.00630 -0.00528 1.90655 A51 1.96924 0.00100 0.00192 0.01085 0.01383 1.98307 A52 1.93492 -0.00073 -0.00110 -0.00929 -0.01068 1.92423 A53 1.88349 -0.00014 -0.00161 -0.00511 -0.00681 1.87667 A54 2.03257 -0.00527 -0.00292 -0.02838 -0.02965 2.00292 A55 1.93162 0.00389 0.00130 0.02342 0.02537 1.95699 A56 1.96067 -0.00052 -0.00285 0.00109 -0.00295 1.95772 A57 1.80467 0.00040 0.00001 -0.01424 -0.01745 1.78721 A58 1.85467 0.00117 0.00210 0.00410 0.00660 1.86128 A59 1.86646 0.00072 0.00314 0.01578 0.01963 1.88609 A60 1.93194 -0.00067 0.00126 0.00110 0.00311 1.93505 A61 1.94421 0.00146 -0.00130 0.01144 0.01091 1.95512 A62 1.93052 -0.00043 0.00056 0.00305 0.00296 1.93348 A63 1.81549 -0.00134 0.00051 -0.01697 -0.01943 1.79606 A64 1.93623 0.00104 -0.00094 0.00234 0.00237 1.93861 A65 1.90249 -0.00006 -0.00015 -0.00192 -0.00112 1.90137 A66 2.06707 -0.00528 -0.00937 -0.00072 -0.01034 2.05673 A67 2.14324 0.00867 0.01243 0.01689 0.02906 2.17230 A68 2.07287 -0.00338 -0.00302 -0.01615 -0.01902 2.05386 A69 2.04032 -0.00046 0.00048 -0.00291 -0.00245 2.03787 A70 2.09863 -0.00076 -0.00199 -0.00406 -0.00607 2.09256 A71 2.14421 0.00122 0.00155 0.00713 0.00846 2.15267 A72 2.11163 -0.00267 -0.00102 -0.00894 -0.00970 2.10193 A73 2.03069 0.00083 0.00213 -0.00615 -0.00417 2.02652 A74 2.14066 0.00183 -0.00115 0.01494 0.01363 2.15429 A75 2.03710 -0.00013 -0.00025 -0.00278 -0.00303 2.03407 A76 2.13957 -0.00002 0.00011 -0.00037 -0.00026 2.13931 A77 2.10613 0.00015 0.00014 0.00315 0.00329 2.10942 D1 -3.02853 -0.00083 -0.00858 -0.00926 -0.01783 -3.04636 D2 1.37114 0.00030 -0.00607 -0.00116 -0.00723 1.36391 D3 -0.91232 -0.00010 -0.00663 -0.00561 -0.01224 -0.92456 D4 -1.71223 -0.00044 0.01126 -0.00781 0.00347 -1.70876 D5 0.10678 0.00015 0.01249 -0.00747 0.00501 0.11179 D6 2.39320 -0.00032 0.01084 -0.00740 0.00343 2.39663 D7 3.08701 -0.00038 -0.00315 -0.01079 -0.01395 3.07305 D8 1.28535 -0.00049 -0.00483 -0.01002 -0.01484 1.27051 D9 -0.93179 -0.00029 -0.00329 -0.00961 -0.01290 -0.94469 D10 -1.31038 -0.00061 0.00547 -0.01492 -0.00945 -1.31983 D11 0.52032 -0.00071 0.00431 -0.01799 -0.01367 0.50666 D12 2.74502 -0.00111 0.00366 -0.01925 -0.01560 2.72942 D13 3.06062 -0.00057 -0.00592 -0.00384 -0.00976 3.05086 D14 1.16331 0.00030 -0.00368 0.00328 -0.00040 1.16291 D15 -1.09532 0.00022 -0.00388 -0.00002 -0.00390 -1.09921 D16 1.44244 -0.00001 -0.00608 -0.00034 -0.00642 1.43601 D17 -3.02162 -0.00024 -0.00686 -0.00483 -0.01167 -3.03329 D18 -0.72751 0.00003 -0.00601 0.00010 -0.00592 -0.73342 D19 -3.13416 0.00039 0.00061 0.01396 0.01457 -3.11960 D20 1.24122 0.00148 0.00227 0.02026 0.02253 1.26375 D21 -0.96939 0.00072 0.00095 0.01482 0.01578 -0.95361 D22 -0.81967 -0.00046 -0.00238 -0.00418 -0.00657 -0.82624 D23 1.01826 0.00010 -0.00194 -0.00275 -0.00468 1.01358 D24 -3.00062 0.00001 -0.00179 -0.00207 -0.00387 -3.00449 D25 -2.41162 0.00018 -0.00874 0.00399 -0.00477 -2.41639 D26 2.05145 0.00037 -0.00875 0.00674 -0.00201 2.04943 D27 -0.20012 0.00034 -0.00861 0.00635 -0.00226 -0.20237 D28 -2.64643 0.00052 -0.00311 0.01685 0.01375 -2.63269 D29 1.54201 0.00008 -0.00324 0.01096 0.00773 1.54974 D30 -0.54742 0.00001 -0.00254 0.01038 0.00783 -0.53958 D31 0.67535 0.00059 0.02190 0.03257 0.05597 0.73132 D32 2.72917 0.00045 0.02089 0.01219 0.03165 2.76083 D33 -1.46912 0.00369 0.02387 0.04900 0.07280 -1.39631 D34 -1.84871 -0.00121 0.00203 -0.06090 -0.06025 -1.90896 D35 2.42349 -0.00003 0.00141 -0.04757 -0.04476 2.37873 D36 0.30466 -0.00064 0.00210 -0.05501 -0.05292 0.25174 D37 -2.70557 0.00283 -0.00812 -0.02300 -0.03065 -2.73622 D38 -0.55611 -0.00093 -0.00312 -0.04190 -0.04419 -0.60030 D39 1.54240 0.00010 -0.00847 -0.03201 -0.04061 1.50179 D40 2.52350 0.00024 0.00302 -0.02968 -0.02726 2.49624 D41 0.39274 -0.00086 0.00057 -0.04851 -0.04918 0.34356 D42 -1.65004 -0.00040 0.00297 -0.04390 -0.04140 -1.69145 D43 0.08531 0.00018 -0.00094 0.00350 0.00248 0.08779 D44 -3.04737 -0.00044 -0.00423 -0.01604 -0.02019 -3.06757 D45 3.02190 0.00005 0.00178 -0.00095 0.00076 3.02265 D46 -0.11079 -0.00058 -0.00151 -0.02049 -0.02191 -0.13270 D47 -3.03598 -0.00058 0.02020 -0.01789 0.00122 -3.03476 D48 1.20961 -0.00190 0.00997 -0.00009 0.01020 1.21980 D49 -0.95434 0.00218 0.02807 0.00823 0.03567 -0.91866 D50 0.21691 -0.00155 0.00634 -0.08388 -0.07770 0.13921 D51 -1.82069 -0.00286 -0.00390 -0.06608 -0.06872 -1.88941 D52 2.29855 0.00122 0.01421 -0.05776 -0.04325 2.25531 D53 -0.04583 -0.00034 -0.00120 -0.02109 -0.02271 -0.06853 D54 3.09695 -0.00099 -0.00634 -0.04258 -0.04902 3.04793 D55 2.98698 0.00069 0.01278 0.04108 0.05382 3.04080 D56 -0.15342 0.00004 0.00764 0.01959 0.02750 -0.12592 D57 3.10435 0.00038 0.00938 0.05798 0.06774 -3.11109 D58 -0.05907 0.00020 0.00727 0.05060 0.05836 -0.00071 D59 0.07708 0.00043 -0.00379 -0.00835 -0.01266 0.06442 D60 -3.08634 0.00024 -0.00591 -0.01573 -0.02204 -3.10838 D61 -3.01654 -0.00130 -0.01165 -0.04207 -0.05413 -3.07068 D62 0.12380 -0.00064 -0.00653 -0.01961 -0.02594 0.09787 D63 3.12891 -0.00040 -0.00174 -0.01322 -0.01497 3.11393 D64 -0.02185 0.00023 0.00159 0.00681 0.00847 -0.01338 D65 1.05467 -0.00013 0.00170 0.00916 0.01140 1.06607 D66 3.12780 0.00006 0.00221 0.02733 0.02914 -3.12625 D67 -1.04053 0.00005 0.00069 0.02161 0.02220 -1.01832 D68 3.12532 0.00004 0.00111 0.01423 0.01586 3.14117 D69 -1.08474 0.00023 0.00162 0.03240 0.03360 -1.05114 D70 1.03012 0.00022 0.00010 0.02668 0.02666 1.05678 D71 -1.04310 -0.00014 0.00163 0.01243 0.01457 -1.02853 D72 1.03003 0.00005 0.00214 0.03059 0.03232 1.06235 D73 -3.13830 0.00004 0.00062 0.02487 0.02538 -3.11292 D74 2.60712 0.00366 0.00343 0.11665 0.12003 2.72716 D75 0.48486 0.00155 0.00351 0.11414 0.11750 0.60235 D76 -1.47739 0.00014 -0.00075 0.10100 0.10058 -1.37681 D77 -1.62912 0.00582 0.02875 0.08844 0.11705 -1.51207 D78 2.53180 0.00370 0.02883 0.08593 0.11452 2.64632 D79 0.56956 0.00229 0.02457 0.07279 0.09760 0.66715 D80 0.50250 0.00187 0.00606 0.08449 0.09082 0.59332 D81 -1.61977 -0.00024 0.00614 0.08198 0.08829 -1.53148 D82 2.70118 -0.00165 0.00189 0.06884 0.07136 2.77254 D83 -2.15113 0.00022 0.00265 0.10684 0.10976 -2.04137 D84 -0.06108 0.00084 0.00204 0.11111 0.11298 0.05190 D85 1.98199 0.00051 0.00169 0.10052 0.10206 2.08406 D86 2.05388 -0.00049 0.00039 0.09306 0.09356 2.14743 D87 -2.13926 0.00012 -0.00022 0.09733 0.09677 -2.04249 D88 -0.09618 -0.00020 -0.00056 0.08674 0.08586 -0.01032 D89 -0.08995 -0.00012 0.00166 0.10134 0.10294 0.01299 D90 2.00010 0.00049 0.00105 0.10561 0.10616 2.10626 D91 -2.24001 0.00017 0.00071 0.09502 0.09524 -2.14477 D92 -0.35514 0.00181 -0.00013 -0.10264 -0.10260 -0.45773 D93 -2.43685 0.00265 -0.00128 -0.09974 -0.10024 -2.53709 D94 1.77993 0.00218 -0.00038 -0.09261 -0.09239 1.68754 D95 1.83368 -0.00212 -0.00292 -0.13278 -0.13550 1.69817 D96 -0.24803 -0.00127 -0.00407 -0.12987 -0.13315 -0.38118 D97 -2.31443 -0.00174 -0.00317 -0.12274 -0.12530 -2.43974 D98 -2.49589 -0.00036 0.00058 -0.12827 -0.12834 -2.62423 D99 1.70559 0.00048 -0.00056 -0.12537 -0.12599 1.57960 D100 -0.36081 0.00001 0.00033 -0.11824 -0.11814 -0.47896 D101 3.07707 0.00069 0.00543 0.02408 0.02958 3.10665 D102 -0.03474 0.00063 0.00532 0.02416 0.02954 -0.00519 D103 -0.05507 0.00004 0.00195 0.00339 0.00541 -0.04966 D104 3.11631 -0.00002 0.00184 0.00348 0.00538 3.12169 D105 0.02413 -0.00018 -0.00061 -0.00190 -0.00245 0.02168 D106 3.13654 -0.00013 -0.00051 -0.00204 -0.00248 3.13406 D107 -3.09423 0.00003 0.00162 0.00625 0.00790 -3.08633 D108 0.01818 0.00009 0.00172 0.00610 0.00787 0.02605 Item Value Threshold Converged? Maximum Force 0.011475 0.002500 NO RMS Force 0.001969 0.001667 NO Maximum Displacement 0.637001 0.010000 NO RMS Displacement 0.099012 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.975587 0.000000 3 P 2.932017 5.225809 0.000000 4 O 1.618697 1.637794 3.636532 0.000000 5 O 1.633266 4.112969 1.639956 2.485986 0.000000 6 O 3.462002 1.593863 5.444652 2.478278 4.686314 7 O 1.602590 3.508847 3.048113 2.487371 2.563669 8 O 3.246390 1.614128 6.020673 2.588617 4.681818 9 O 4.087103 6.294053 1.598706 4.679441 2.480831 10 O 3.417294 4.793038 1.611451 3.419728 2.522448 11 O 8.439929 7.165790 10.481447 8.163113 9.919545 12 O 7.696632 6.154822 9.273752 7.105867 8.948969 13 O 4.861123 3.997212 7.005625 4.694533 6.344934 14 O 1.469570 3.567479 4.039420 2.635047 2.581645 15 O 4.119973 1.471583 5.986153 2.572253 4.916664 16 O 3.485911 6.022935 1.472392 4.527719 2.639591 17 O 8.356751 7.894089 10.454530 8.567164 9.858760 18 N 8.136859 8.510382 10.553818 8.846893 9.573953 19 N 6.199393 5.795792 8.527516 6.419644 7.758144 20 N 7.934207 7.912541 10.251690 8.422147 9.450455 21 C 4.820093 2.635815 6.862071 3.873107 6.122634 22 C 6.107619 5.357010 8.216741 6.075172 7.603583 23 C 5.337989 3.851406 7.238131 4.769123 6.686140 24 C 7.162356 5.797833 9.324836 6.828441 8.666230 25 C 6.854418 5.146463 8.787044 6.243626 8.233581 26 C 7.514238 7.217362 9.763980 7.826204 9.046831 27 C 7.291476 7.455959 9.734292 7.878122 8.796854 28 C 5.371318 5.167707 7.921264 5.702741 6.963790 29 C 5.985096 6.108749 8.565910 6.521099 7.524285 30 H 2.174075 4.438328 3.119575 3.381235 2.864212 31 H 3.578281 2.177696 6.340304 2.962833 4.865583 32 H 4.173623 6.065760 2.177976 4.505263 2.570808 33 H 3.993451 5.282768 2.155292 4.042872 3.290712 34 H 8.573641 7.569954 10.657028 8.469930 10.078018 35 H 8.208004 6.412328 9.717759 7.453407 9.404500 36 H 9.041599 9.427031 11.374947 9.769252 10.463100 37 H 7.952906 8.500967 10.382567 8.742482 9.329414 38 H 5.527007 3.106285 7.295917 4.370241 6.664610 39 H 5.095918 2.717729 7.449254 4.172091 6.505676 40 H 6.514663 6.071159 8.323421 6.606668 7.907883 41 H 5.390743 4.227237 6.872830 4.871964 6.567588 42 H 7.214057 5.653391 9.611962 6.824584 8.779525 43 H 7.246764 5.137328 9.283550 6.440570 8.624689 44 H 4.435810 4.092454 7.077471 4.646229 6.055772 45 H 5.690251 6.006205 8.343495 6.310779 7.175602 6 7 8 9 10 6 O 0.000000 7 O 3.224795 0.000000 8 O 2.477520 3.883305 0.000000 9 O 6.766336 4.560875 7.091938 0.000000 10 O 4.843966 3.324258 5.950585 2.564378 0.000000 11 O 5.923558 7.560619 6.787818 12.025753 10.091065 12 O 4.684852 6.733439 6.405561 10.786013 8.527999 13 O 2.785845 4.052668 3.733262 8.516070 6.751305 14 O 4.261344 2.650061 3.151209 4.949801 4.802063 15 O 2.654690 4.816804 2.624687 6.817197 5.339836 16 O 5.954824 3.047277 6.633734 2.589482 2.619167 17 O 6.825027 7.444802 7.162851 11.989668 10.456584 18 N 8.206281 7.846672 7.172918 11.792007 11.158855 19 N 4.920595 5.482663 4.959815 10.008815 8.600717 20 N 7.218328 7.301200 6.826793 11.669188 10.573107 21 C 1.449780 4.468894 3.068649 8.207818 6.200527 22 C 4.172557 5.215899 4.903804 9.753563 8.030145 23 C 2.400894 4.564220 4.045003 8.721308 6.663587 24 C 4.616721 6.399823 5.404826 10.836633 8.949676 25 C 3.816526 6.091218 5.178592 10.271962 8.166410 26 C 6.324862 6.742168 6.324360 11.251208 9.897091 27 C 7.009306 6.880795 6.214660 11.060211 10.192966 28 C 4.636333 4.943359 4.082250 9.309140 8.154247 29 C 5.809463 5.732905 4.824155 9.858955 9.006276 30 H 4.121695 0.975662 4.631470 4.605279 3.728073 31 H 3.361986 4.517951 0.973336 7.238490 6.372840 32 H 6.723124 4.902479 6.919704 0.973258 2.765336 33 H 5.044702 3.504563 6.454375 3.196220 0.972997 34 H 6.381552 7.673819 7.039864 12.208334 10.405551 35 H 5.002578 7.326016 6.791314 11.183567 8.843471 36 H 9.034358 8.656871 8.123192 12.635792 11.978922 37 H 8.372758 7.830093 7.099804 11.525927 11.095601 38 H 2.076057 5.205456 3.852113 8.576765 6.417734 39 H 2.094091 4.983423 2.645117 8.735564 6.925847 40 H 4.759768 5.398567 5.770345 9.900611 8.135310 41 H 2.640626 4.390143 4.713605 8.386488 6.182477 42 H 4.721800 6.678613 5.034858 11.064708 9.295753 43 H 4.007352 6.685460 5.170751 10.700169 8.592631 44 H 3.655869 4.130886 3.041470 8.444689 7.244561 45 H 5.985023 5.706573 4.601910 9.519360 8.908698 11 12 13 14 15 11 O 0.000000 12 O 2.681373 0.000000 13 O 3.581135 3.387172 0.000000 14 O 8.649996 8.337189 5.185510 0.000000 15 O 8.034679 6.821531 5.197940 4.703365 0.000000 16 O 10.311113 9.262575 6.963618 4.425199 7.000741 17 O 2.627027 4.866666 4.053988 8.254694 9.053141 18 N 6.718162 8.641053 6.133111 7.269083 9.743577 19 N 3.272224 4.646326 2.315111 6.030483 7.031935 20 N 4.585873 6.651766 4.690274 7.444796 9.156815 21 C 4.812541 3.575019 2.387069 5.430756 3.325811 22 C 2.472747 3.221782 1.410546 6.278817 6.514002 23 C 3.617315 2.446698 1.430606 5.926087 4.768626 24 C 1.388069 2.469273 2.351260 7.370682 6.694666 25 C 2.450329 1.413421 2.415611 7.334739 5.861205 26 C 3.309429 5.305619 3.637185 7.259290 8.433552 27 C 5.473070 7.295796 4.809040 6.600204 8.706978 28 C 4.476178 5.573598 2.610662 4.960799 6.440697 29 C 5.476553 6.868107 3.965902 5.267386 7.360509 30 H 7.876240 7.231104 4.488234 2.892444 5.767308 31 H 7.595141 7.311341 4.661068 3.220167 2.783218 32 H 12.238940 10.950150 8.710070 5.004802 6.400877 33 H 9.911607 8.251407 6.721288 5.404425 5.899327 34 H 0.981130 3.533537 3.799654 8.663453 8.547447 35 H 3.352332 0.966688 4.145537 8.910020 6.883570 36 H 6.976636 9.071624 6.802798 8.213056 10.669209 37 H 7.518667 9.296617 6.559579 6.942328 9.715563 38 H 5.249109 3.567979 3.347785 6.271270 3.357090 39 H 4.784841 4.074059 2.628845 5.433017 3.311333 40 H 2.604628 3.223117 2.098702 6.792766 7.267423 41 H 4.112110 2.405782 2.069946 6.192840 5.135747 42 H 2.075316 3.338901 2.721975 7.256121 6.467728 43 H 3.001191 2.074657 3.160014 7.689884 5.608090 44 H 4.815742 5.403091 2.160323 4.118526 5.386975 45 H 6.451702 7.678082 4.591791 4.749340 7.218386 16 17 18 19 20 16 O 0.000000 17 O 10.023020 0.000000 18 N 10.137410 4.578822 0.000000 19 N 8.260682 2.282282 4.048782 0.000000 20 N 9.808358 2.295465 2.284988 2.383232 0.000000 21 C 7.282749 6.128789 8.065633 4.479165 6.820614 22 C 8.012785 2.675941 5.517831 1.472742 3.704293 23 C 7.361551 4.908740 7.473349 3.553799 5.920018 24 C 9.264818 2.993703 6.339876 2.542573 4.431481 25 C 8.873220 4.444970 7.686819 3.735267 5.878280 26 C 9.369842 1.235473 3.542979 1.426832 1.357939 27 C 9.359228 3.478475 1.356999 2.692130 1.326261 28 C 7.751544 3.525488 3.620634 1.360514 2.772251 29 C 8.336588 4.027237 2.414916 2.361559 2.428976 30 H 2.682854 7.464682 7.642257 5.603050 7.194392 31 H 7.056786 7.893610 7.452163 5.681889 7.362852 32 H 3.425775 12.329928 12.095880 10.276939 12.002035 33 H 2.644856 10.302984 11.311674 8.592740 10.575560 34 H 10.386229 1.701946 5.974500 2.878144 3.772098 35 H 9.809657 5.725627 9.481875 5.508544 7.516900 36 H 10.878390 4.648217 1.009872 4.598605 2.446175 37 H 10.006198 5.490035 1.007356 4.666769 3.213310 38 H 7.818202 6.902485 9.107570 5.444091 7.783854 39 H 7.911375 6.016346 7.600173 4.292075 6.501092 40 H 7.954224 2.543633 5.871499 2.074993 3.908658 41 H 6.916319 5.373129 8.145784 4.202106 6.527667 42 H 9.655301 3.332557 6.004960 2.613442 4.328416 43 H 9.519031 5.168078 8.180039 4.417896 6.486689 44 H 7.055756 4.358498 4.554492 2.079196 3.853086 45 H 8.195087 5.110549 2.705385 3.348766 3.409052 21 22 23 24 25 21 C 0.000000 22 C 3.537131 0.000000 23 C 1.514938 2.314710 0.000000 24 C 3.532818 1.546041 2.439458 0.000000 25 C 2.570158 2.423016 1.556105 1.563003 0.000000 26 C 5.793251 2.468303 4.750590 3.160136 4.602181 27 C 6.797857 4.162270 6.137431 5.020939 6.345288 28 C 4.473380 2.476321 3.950864 3.517500 4.475686 29 C 5.741622 3.723289 5.307673 4.682899 5.773749 30 H 5.275446 5.478996 5.175469 6.800635 6.647425 31 H 3.942382 5.765957 4.988737 6.223048 6.050618 32 H 8.163338 10.006778 8.836506 11.000113 10.376363 33 H 6.305948 7.927205 6.583917 8.856316 8.042048 34 H 5.398595 2.474586 4.168486 1.894800 3.242491 35 H 3.817477 4.107635 3.005141 3.193059 1.952894 36 H 8.827151 6.029888 8.122143 6.789414 8.214457 37 H 8.365421 6.129996 7.918596 7.010143 8.270644 38 H 1.094735 4.374853 2.162329 4.107367 2.832772 39 H 1.095008 3.613323 2.149356 3.453890 2.822026 40 H 4.235544 1.096730 2.826174 2.183624 2.894933 41 H 2.156242 2.874407 1.097154 3.168627 2.157184 42 H 3.600672 2.142761 2.917377 1.105502 2.176408 43 H 2.583641 3.289646 2.203501 2.182273 1.097884 44 H 3.662763 2.628488 3.411513 3.635179 4.230177 45 H 6.096715 4.604643 5.896472 5.553674 6.512371 26 27 28 29 30 26 C 0.000000 27 C 2.326505 0.000000 28 C 2.431866 2.375996 0.000000 29 C 2.796002 1.432641 1.360480 0.000000 30 H 6.742371 6.762029 5.072886 5.720387 0.000000 31 H 6.990630 6.623646 4.680564 5.214536 5.223685 32 H 11.570458 11.354739 9.526588 10.089083 5.105251 33 H 9.836941 10.304145 8.286719 9.197998 3.809098 34 H 2.547048 4.784260 4.164806 5.000530 7.883333 35 H 6.180052 8.140705 6.372195 7.671349 7.897202 36 H 3.802430 2.035825 4.408534 3.319748 8.406115 37 H 4.386440 2.073260 3.973046 2.634485 7.604150 38 H 6.694790 7.829397 5.534165 6.807590 6.058363 39 H 5.579384 6.385605 4.135300 5.301027 5.766583 40 H 2.647824 4.557671 3.202897 4.330143 5.532761 41 H 5.326282 6.809827 4.676595 6.027349 4.961137 42 H 3.250347 4.747227 3.296309 4.337387 7.126369 43 H 5.281163 6.876113 5.002484 6.244481 7.334410 44 H 3.385791 3.394587 1.083660 2.156321 4.413733 45 H 3.879593 2.213499 2.130450 1.083967 5.689586 31 32 33 34 35 31 H 0.000000 32 H 6.973421 0.000000 33 H 6.981795 3.563341 0.000000 34 H 7.821064 12.469026 10.230356 0.000000 35 H 7.662064 11.289080 8.573241 4.279292 0.000000 36 H 8.432598 12.978130 12.081573 6.146100 9.925515 37 H 7.265872 11.805750 11.319566 6.830918 10.124281 38 H 4.629838 8.470143 6.488354 5.967680 3.531384 39 H 3.410174 8.636042 7.135267 5.318328 4.311984 40 H 6.664010 10.244208 7.908835 2.493923 4.183836 41 H 5.676938 8.566768 5.962037 4.663367 2.947251 42 H 5.744005 11.157946 9.312322 2.417460 3.894220 43 H 5.952482 10.709413 8.547615 3.856015 2.131653 44 H 3.705816 8.602568 7.438349 4.709557 6.131674 45 H 4.812095 9.703412 9.202929 6.033660 8.442521 36 37 38 39 40 36 H 0.000000 37 H 1.739792 0.000000 38 H 9.849070 9.428147 0.000000 39 H 8.389428 7.865940 1.787681 0.000000 40 H 6.263560 6.545162 4.982679 4.513850 0.000000 41 H 8.757850 8.601600 2.508191 3.062012 2.997043 42 H 6.513890 6.617914 4.218259 3.180933 3.040175 43 H 8.739878 8.725252 2.592197 2.580702 3.916928 44 H 5.405397 4.756400 4.750506 3.346320 3.447949 45 H 3.707500 2.503127 7.169163 5.594250 5.259482 41 42 43 44 45 41 H 0.000000 42 H 3.860406 0.000000 43 H 2.917562 2.315863 0.000000 44 H 4.150471 3.413018 4.685744 0.000000 45 H 6.626109 5.122666 6.901653 2.513788 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.761285 0.912271 0.459113 2 15 0 -1.526490 -1.426415 1.822912 3 15 0 -5.084029 0.754194 -1.323188 4 8 0 -2.725527 -0.570594 1.107196 5 8 0 -4.354919 1.026660 0.120286 6 8 0 -0.684138 -1.856193 0.539895 7 8 0 -2.059874 0.646888 -0.957182 8 8 0 -0.547172 -0.326887 2.484264 9 8 0 -6.600219 1.078497 -0.933498 10 8 0 -4.988215 -0.850037 -1.441665 11 8 0 5.030616 -1.976973 -1.014304 12 8 0 3.052782 -3.685456 -1.613487 13 8 0 1.691864 -0.804313 -0.464640 14 8 0 -2.283608 2.020095 1.298271 15 8 0 -2.063447 -2.455433 2.727541 16 8 0 -4.559386 1.522856 -2.464172 17 8 0 5.368487 0.591781 -1.448607 18 7 0 4.553228 4.452641 0.874048 19 7 0 3.385705 0.768302 -0.332260 20 7 0 4.959413 2.558054 -0.337036 21 6 0 0.572728 -2.560250 0.702544 22 6 0 3.016408 -0.549170 -0.877103 23 6 0 1.461760 -2.216255 -0.474880 24 6 0 3.848230 -1.731846 -0.329752 25 6 0 2.846013 -2.926218 -0.439365 26 6 0 4.647120 1.298427 -0.736796 27 6 0 4.158136 3.211411 0.493655 28 6 0 2.584131 1.432269 0.543883 29 6 0 2.935909 2.663893 1.002424 30 1 0 -2.047467 1.439833 -1.525515 31 1 0 -0.869332 -0.019624 3.349818 32 1 0 -6.888115 0.652244 -0.107269 33 1 0 -4.752650 -1.112393 -2.348529 34 1 0 5.411451 -1.089285 -1.186330 35 1 0 3.009020 -4.624750 -1.389214 36 1 0 5.384772 4.835553 0.447723 37 1 0 3.958753 5.055565 1.419804 38 1 0 0.367962 -3.635146 0.735913 39 1 0 1.056016 -2.252006 1.635528 40 1 0 3.121810 -0.482498 -1.966718 41 1 0 0.971146 -2.495745 -1.415587 42 1 0 4.021826 -1.527318 0.742707 43 1 0 2.943612 -3.556477 0.454277 44 1 0 1.660121 0.935553 0.815538 45 1 0 2.299152 3.202046 1.695184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1989277 0.0712041 0.0626403 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3771.7152103467 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.26424628 A.U. after 12 cycles Convg = 0.8754D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012027893 RMS 0.001983557 Step number 15 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.76D-01 RLast= 6.31D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00270 0.00360 0.00799 0.00976 0.01468 Eigenvalues --- 0.01700 0.01912 0.02353 0.02582 0.02592 Eigenvalues --- 0.02645 0.02673 0.02878 0.02902 0.03149 Eigenvalues --- 0.03241 0.03397 0.03812 0.04281 0.04836 Eigenvalues --- 0.05211 0.05255 0.05284 0.05313 0.05352 Eigenvalues --- 0.05375 0.05438 0.05462 0.05497 0.05528 Eigenvalues --- 0.05602 0.05643 0.05732 0.06038 0.06221 Eigenvalues --- 0.06613 0.07377 0.07877 0.08464 0.10927 Eigenvalues --- 0.11586 0.13417 0.13521 0.13803 0.13912 Eigenvalues --- 0.14052 0.14629 0.14748 0.14825 0.14949 Eigenvalues --- 0.15579 0.15974 0.15996 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16049 0.16270 0.16369 Eigenvalues --- 0.16443 0.16681 0.17320 0.18428 0.19552 Eigenvalues --- 0.20580 0.21295 0.21352 0.21423 0.21733 Eigenvalues --- 0.21838 0.21987 0.22192 0.22479 0.22571 Eigenvalues --- 0.24326 0.24618 0.24963 0.24982 0.25066 Eigenvalues --- 0.25360 0.27040 0.27513 0.28083 0.28428 Eigenvalues --- 0.33708 0.33972 0.34212 0.34275 0.34349 Eigenvalues --- 0.34670 0.37087 0.38512 0.39539 0.40630 Eigenvalues --- 0.42547 0.45302 0.46825 0.48792 0.49044 Eigenvalues --- 0.50294 0.51134 0.52415 0.53893 0.55992 Eigenvalues --- 0.58727 0.60818 0.61066 0.61483 0.63804 Eigenvalues --- 0.67857 0.70911 0.74378 0.77000 0.77149 Eigenvalues --- 0.77194 0.82839 0.92077 0.92772 0.93589 Eigenvalues --- 0.94860 0.96509 0.97505 0.98365 0.99856 Eigenvalues --- 1.00097 1.00387 1.01657 1.407291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.564 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65388 0.34612 Cosine: 0.564 > 0.500 Length: 1.770 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06127828 RMS(Int)= 0.00075615 Iteration 2 RMS(Cart)= 0.00137369 RMS(Int)= 0.00015520 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00015519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05889 -0.00324 -0.00125 -0.00216 -0.00341 3.05549 R2 3.08643 -0.00176 -0.00094 -0.00106 -0.00200 3.08442 R3 3.02846 0.00013 -0.00155 0.00143 -0.00013 3.02833 R4 2.77709 -0.00010 0.00025 -0.00037 -0.00012 2.77697 R5 3.09498 -0.00222 -0.00070 -0.00151 -0.00221 3.09277 R6 3.01196 -0.00144 -0.00094 -0.00089 -0.00182 3.01014 R7 3.05026 0.00026 -0.00210 0.00139 -0.00071 3.04955 R8 2.78089 -0.00040 0.00028 -0.00060 -0.00032 2.78057 R9 3.09907 -0.00195 -0.00066 -0.00122 -0.00188 3.09719 R10 3.02112 -0.00036 -0.00168 -0.00004 -0.00172 3.01940 R11 3.04520 -0.00022 -0.00224 0.00113 -0.00111 3.04409 R12 2.78242 -0.00008 -0.00002 0.00009 0.00007 2.78249 R13 2.73969 -0.00057 0.00041 -0.00140 -0.00099 2.73870 R14 1.84373 -0.00072 -0.00084 -0.00037 -0.00121 1.84252 R15 1.83934 -0.00083 -0.00070 -0.00090 -0.00160 1.83774 R16 1.83919 -0.00068 -0.00079 -0.00058 -0.00137 1.83782 R17 1.83870 -0.00086 -0.00077 -0.00110 -0.00187 1.83683 R18 2.62307 0.00143 0.00235 -0.00043 0.00192 2.62499 R19 1.85407 0.00258 0.00381 -0.00065 0.00316 1.85722 R20 2.67098 -0.00082 0.00120 -0.00168 -0.00048 2.67050 R21 1.82678 -0.00035 0.00017 -0.00082 -0.00064 1.82613 R22 2.66554 0.00083 0.00188 -0.00018 0.00148 2.66702 R23 2.70345 0.00077 -0.00124 0.00246 0.00091 2.70437 R24 2.33470 0.00001 0.00404 -0.00388 0.00016 2.33487 R25 2.56436 -0.00009 -0.00104 0.00031 -0.00073 2.56362 R26 1.90838 -0.00023 -0.00087 -0.00011 -0.00098 1.90740 R27 1.90363 -0.00024 -0.00072 -0.00019 -0.00091 1.90272 R28 2.78308 0.01001 0.00821 0.00362 0.01183 2.79491 R29 2.69632 0.00397 -0.00169 0.00156 -0.00016 2.69616 R30 2.57100 0.00195 -0.00081 0.00335 0.00250 2.57350 R31 2.56613 -0.00186 -0.00482 0.00256 -0.00226 2.56387 R32 2.50627 -0.00169 0.00026 -0.00140 -0.00111 2.50516 R33 2.86282 0.00019 -0.00191 0.00368 0.00177 2.86459 R34 2.06875 -0.00009 -0.00012 -0.00009 -0.00021 2.06854 R35 2.06926 -0.00001 0.00005 -0.00001 0.00004 2.06930 R36 2.92159 0.00636 0.01074 -0.00435 0.00656 2.92816 R37 2.07252 0.00074 0.00042 0.00112 0.00155 2.07406 R38 2.94061 -0.00055 -0.00019 -0.00247 -0.00265 2.93797 R39 2.07332 -0.00010 -0.00017 -0.00029 -0.00046 2.07287 R40 2.95365 -0.00274 -0.00200 -0.00301 -0.00470 2.94895 R41 2.08910 0.00052 0.00078 0.00003 0.00081 2.08991 R42 2.07470 -0.00009 -0.00020 -0.00024 -0.00043 2.07427 R43 2.70730 -0.00246 -0.00322 0.00037 -0.00282 2.70448 R44 2.57093 0.00109 0.00055 0.00102 0.00157 2.57250 R45 2.04782 -0.00145 -0.00237 -0.00045 -0.00283 2.04499 R46 2.04840 -0.00052 -0.00115 -0.00023 -0.00139 2.04701 A1 1.74038 -0.00004 -0.00093 -0.00090 -0.00183 1.73855 A2 1.76447 -0.00005 -0.00114 0.00102 -0.00012 1.76435 A3 2.04292 -0.00004 0.00109 -0.00092 0.00017 2.04310 A4 1.82897 0.00054 0.00400 -0.00267 0.00132 1.83029 A5 1.96365 -0.00007 -0.00149 0.00337 0.00188 1.96552 A6 2.07969 -0.00026 -0.00116 -0.00037 -0.00153 2.07816 A7 1.74776 -0.00002 0.00085 -0.00231 -0.00145 1.74631 A8 1.84136 0.00001 0.00276 -0.00240 0.00036 1.84173 A9 1.94647 0.00004 -0.00138 0.00256 0.00118 1.94765 A10 1.76486 0.00018 0.00042 -0.00008 0.00035 1.76521 A11 2.09339 -0.00019 -0.00161 0.00165 0.00003 2.09343 A12 2.03291 -0.00001 -0.00031 -0.00029 -0.00060 2.03231 A13 1.74507 0.00015 0.00063 -0.00014 0.00049 1.74556 A14 1.77591 -0.00002 -0.00151 0.00304 0.00153 1.77744 A15 2.02297 -0.00018 0.00089 -0.00314 -0.00225 2.02072 A16 1.85069 0.00000 0.00282 -0.00368 -0.00086 1.84983 A17 2.00525 0.00015 -0.00109 0.00355 0.00246 2.00771 A18 2.02812 -0.00009 -0.00137 0.00016 -0.00121 2.02691 A19 2.30478 -0.00056 -0.00825 0.00513 -0.00312 2.30166 A20 2.22027 -0.00092 -0.00551 -0.00199 -0.00750 2.21277 A21 2.09302 0.00032 -0.00432 0.00408 -0.00023 2.09279 A22 1.96685 -0.00018 0.00100 -0.00212 -0.00112 1.96573 A23 1.95906 -0.00010 0.00072 -0.00035 0.00037 1.95943 A24 1.98081 0.00016 0.00385 -0.00204 0.00181 1.98262 A25 1.92981 0.00002 0.00155 -0.00159 -0.00004 1.92977 A26 1.83106 0.00435 0.00397 0.01112 0.01509 1.84615 A27 1.89927 -0.00003 -0.00109 0.00204 0.00094 1.90021 A28 1.90442 0.00195 0.00584 0.00696 0.01297 1.91739 A29 2.05807 0.00016 0.00078 -0.00110 -0.00036 2.05771 A30 2.12646 -0.00020 -0.00073 -0.00079 -0.00156 2.12490 A31 2.08025 -0.00003 0.00006 -0.00110 -0.00108 2.07916 A32 2.03663 0.01203 0.00380 0.00378 0.00781 2.04443 A33 2.12596 -0.00589 0.00274 -0.00130 0.00166 2.12762 A34 2.12014 -0.00610 -0.00823 -0.00087 -0.00901 2.11113 A35 2.09718 0.00154 -0.00091 0.00232 0.00140 2.09858 A36 1.88735 0.00020 0.00355 -0.00294 0.00061 1.88796 A37 1.89451 -0.00021 -0.00182 0.00064 -0.00118 1.89333 A38 1.91932 -0.00004 -0.00109 0.00128 0.00020 1.91952 A39 1.93522 0.00001 -0.00257 0.00374 0.00117 1.93639 A40 1.91695 -0.00003 0.00043 -0.00101 -0.00058 1.91637 A41 1.91026 0.00006 0.00146 -0.00168 -0.00021 1.91004 A42 1.86408 -0.00238 -0.00189 0.00805 0.00598 1.87006 A43 1.83727 -0.00259 0.00165 -0.00464 -0.00259 1.83468 A44 1.97334 -0.00108 -0.01062 -0.00386 -0.01477 1.95857 A45 2.00251 0.00744 0.00411 0.01124 0.01512 2.01763 A46 1.86405 -0.00001 0.00286 0.00402 0.00715 1.87120 A47 1.92467 -0.00133 0.00300 -0.01420 -0.01134 1.91332 A48 1.88908 0.00006 -0.00109 -0.00019 -0.00131 1.88777 A49 1.88288 -0.00033 -0.00196 0.00020 -0.00144 1.88145 A50 1.90655 0.00003 0.00183 -0.00190 -0.00016 1.90639 A51 1.98307 -0.00013 -0.00479 0.00539 0.00038 1.98345 A52 1.92423 -0.00027 0.00370 -0.00543 -0.00169 1.92254 A53 1.87667 0.00063 0.00236 0.00180 0.00420 1.88087 A54 2.00292 0.00524 0.01026 0.00711 0.01682 2.01974 A55 1.95699 -0.00492 -0.00878 -0.00654 -0.01551 1.94148 A56 1.95772 0.00122 0.00102 0.00688 0.00820 1.96592 A57 1.78721 0.00110 0.00604 -0.00437 0.00273 1.78994 A58 1.86128 -0.00186 -0.00229 -0.00470 -0.00715 1.85412 A59 1.88609 -0.00097 -0.00679 0.00046 -0.00657 1.87952 A60 1.93505 0.00008 -0.00108 -0.00719 -0.00844 1.92661 A61 1.95512 -0.00130 -0.00377 -0.00428 -0.00830 1.94682 A62 1.93348 0.00057 -0.00103 0.00360 0.00278 1.93626 A63 1.79606 0.00124 0.00673 -0.00571 0.00174 1.79780 A64 1.93861 -0.00067 -0.00082 0.00803 0.00690 1.94551 A65 1.90137 0.00007 0.00039 0.00522 0.00537 1.90674 A66 2.05673 0.00537 0.00358 0.00019 0.00383 2.06056 A67 2.17230 -0.00779 -0.01006 -0.00019 -0.01018 2.16213 A68 2.05386 0.00242 0.00658 -0.00031 0.00625 2.06011 A69 2.03787 0.00025 0.00085 -0.00008 0.00078 2.03865 A70 2.09256 0.00083 0.00210 0.00039 0.00251 2.09507 A71 2.15267 -0.00107 -0.00293 -0.00041 -0.00328 2.14938 A72 2.10193 0.00286 0.00336 0.00108 0.00438 2.10631 A73 2.02652 -0.00111 0.00144 -0.00143 0.00004 2.02655 A74 2.15429 -0.00173 -0.00472 0.00048 -0.00421 2.15007 A75 2.03407 0.00045 0.00105 0.00016 0.00121 2.03528 A76 2.13931 -0.00053 0.00009 -0.00141 -0.00132 2.13799 A77 2.10942 0.00008 -0.00114 0.00129 0.00016 2.10958 D1 -3.04636 0.00009 0.00617 0.00515 0.01132 -3.03504 D2 1.36391 -0.00046 0.00250 0.00793 0.01044 1.37434 D3 -0.92456 -0.00005 0.00424 0.00820 0.01244 -0.91213 D4 -1.70876 -0.00036 -0.00120 -0.03058 -0.03178 -1.74054 D5 0.11179 -0.00029 -0.00173 -0.03043 -0.03216 0.07963 D6 2.39663 -0.00025 -0.00119 -0.03059 -0.03178 2.36485 D7 3.07305 -0.00038 0.00483 -0.00753 -0.00269 3.07036 D8 1.27051 -0.00046 0.00513 -0.00618 -0.00105 1.26946 D9 -0.94469 -0.00066 0.00446 -0.00812 -0.00366 -0.94835 D10 -1.31983 -0.00082 0.00327 -0.03107 -0.02779 -1.34762 D11 0.50666 -0.00063 0.00473 -0.03254 -0.02781 0.47884 D12 2.72942 -0.00060 0.00540 -0.03294 -0.02753 2.70188 D13 3.05086 0.00009 0.00338 0.00753 0.01091 3.06177 D14 1.16291 0.00004 0.00014 0.01069 0.01083 1.17374 D15 -1.09921 0.00003 0.00135 0.00995 0.01130 -1.08791 D16 1.43601 0.00001 0.00222 0.01147 0.01370 1.44971 D17 -3.03329 0.00006 0.00404 0.00832 0.01236 -3.02094 D18 -0.73342 -0.00005 0.00205 0.01022 0.01227 -0.72115 D19 -3.11960 0.00067 -0.00504 0.02077 0.01573 -3.10387 D20 1.26375 0.00063 -0.00780 0.02391 0.01611 1.27986 D21 -0.95361 0.00087 -0.00546 0.02335 0.01789 -0.93572 D22 -0.82624 -0.00015 0.00227 -0.00184 0.00044 -0.82580 D23 1.01358 -0.00011 0.00162 0.00040 0.00202 1.01560 D24 -3.00449 -0.00011 0.00134 0.00021 0.00154 -3.00295 D25 -2.41639 0.00050 0.00165 0.02480 0.02646 -2.38993 D26 2.04943 0.00034 0.00070 0.02495 0.02565 2.07508 D27 -0.20237 0.00020 0.00078 0.02322 0.02400 -0.17838 D28 -2.63269 0.00030 -0.00476 0.02077 0.01601 -2.61667 D29 1.54974 0.00029 -0.00267 0.01761 0.01494 1.56468 D30 -0.53958 0.00037 -0.00271 0.01851 0.01580 -0.52379 D31 0.73132 -0.00069 -0.01937 -0.02550 -0.04522 0.68609 D32 2.76083 0.00079 -0.01096 -0.03098 -0.04150 2.71932 D33 -1.39631 -0.00318 -0.02520 -0.03013 -0.05541 -1.45172 D34 -1.90896 -0.00045 0.02085 -0.09924 -0.07798 -1.98693 D35 2.37873 -0.00125 0.01549 -0.08519 -0.07010 2.30864 D36 0.25174 -0.00085 0.01832 -0.09147 -0.07316 0.17858 D37 -2.73622 -0.00390 0.01061 0.00609 0.01658 -2.71965 D38 -0.60030 0.00217 0.01529 0.02086 0.03596 -0.56434 D39 1.50179 -0.00177 0.01405 -0.00177 0.01237 1.51416 D40 2.49624 -0.00021 0.00943 -0.05707 -0.04748 2.44876 D41 0.34356 0.00012 0.01702 -0.06361 -0.04629 0.29727 D42 -1.69145 -0.00047 0.01433 -0.06484 -0.05039 -1.74183 D43 0.08779 -0.00003 -0.00086 0.00458 0.00374 0.09153 D44 -3.06757 0.00024 0.00699 -0.00303 0.00393 -3.06364 D45 3.02265 -0.00042 -0.00026 -0.01217 -0.01241 3.01025 D46 -0.13270 -0.00015 0.00758 -0.01979 -0.01222 -0.14492 D47 -3.03476 0.00286 -0.00042 0.00433 0.00440 -3.03036 D48 1.21980 0.00345 -0.00353 -0.00160 -0.00512 1.21468 D49 -0.91866 0.00031 -0.01235 0.00627 -0.00591 -0.92457 D50 0.13921 0.00154 0.02689 -0.05158 -0.02465 0.11456 D51 -1.88941 0.00213 0.02379 -0.05751 -0.03417 -1.92358 D52 2.25531 -0.00101 0.01497 -0.04964 -0.03495 2.22036 D53 -0.06853 0.00016 0.00786 -0.02226 -0.01421 -0.08274 D54 3.04793 -0.00006 0.01697 -0.03520 -0.01812 3.02982 D55 3.04080 0.00148 -0.01863 0.03344 0.01475 3.05555 D56 -0.12592 0.00127 -0.00952 0.02051 0.01084 -0.11508 D57 -3.11109 0.00067 -0.02345 0.04533 0.02173 -3.08936 D58 -0.00071 0.00116 -0.02020 0.05002 0.02963 0.02892 D59 0.06442 -0.00105 0.00438 -0.01333 -0.00873 0.05569 D60 -3.10838 -0.00056 0.00763 -0.00864 -0.00083 -3.10921 D61 -3.07068 -0.00038 0.01874 -0.02851 -0.00965 -3.08033 D62 0.09787 -0.00037 0.00898 -0.01465 -0.00574 0.09213 D63 3.11393 0.00025 0.00518 -0.00519 -0.00001 3.11392 D64 -0.01338 -0.00005 -0.00293 0.00270 -0.00026 -0.01363 D65 1.06607 0.00015 -0.00394 -0.01504 -0.01908 1.04699 D66 -3.12625 -0.00031 -0.01009 -0.01153 -0.02156 3.13538 D67 -1.01832 0.00022 -0.00769 -0.00944 -0.01711 -1.03543 D68 3.14117 0.00002 -0.00549 -0.01389 -0.01946 3.12172 D69 -1.05114 -0.00044 -0.01163 -0.01037 -0.02194 -1.07308 D70 1.05678 0.00010 -0.00923 -0.00828 -0.01749 1.03930 D71 -1.02853 0.00009 -0.00504 -0.01422 -0.01935 -1.04788 D72 1.06235 -0.00037 -0.01119 -0.01071 -0.02183 1.04052 D73 -3.11292 0.00016 -0.00878 -0.00862 -0.01738 -3.13029 D74 2.72716 -0.00491 -0.04155 0.02296 -0.01854 2.70862 D75 0.60235 -0.00246 -0.04067 0.03008 -0.01051 0.59185 D76 -1.37681 -0.00116 -0.03481 0.03315 -0.00175 -1.37856 D77 -1.51207 -0.00550 -0.04051 0.03590 -0.00457 -1.51663 D78 2.64632 -0.00305 -0.03964 0.04302 0.00347 2.64978 D79 0.66715 -0.00176 -0.03378 0.04608 0.01222 0.67937 D80 0.59332 -0.00129 -0.03143 0.03833 0.00677 0.60009 D81 -1.53148 0.00115 -0.03056 0.04545 0.01481 -1.51668 D82 2.77254 0.00245 -0.02470 0.04851 0.02356 2.79610 D83 -2.04137 0.00042 -0.03799 0.09056 0.05247 -1.98891 D84 0.05190 -0.00036 -0.03910 0.07879 0.03970 0.09159 D85 2.08406 0.00010 -0.03533 0.08534 0.05004 2.13410 D86 2.14743 0.00065 -0.03238 0.08729 0.05487 2.20230 D87 -2.04249 -0.00013 -0.03349 0.07552 0.04210 -2.00039 D88 -0.01032 0.00033 -0.02972 0.08207 0.05244 0.04212 D89 0.01299 0.00062 -0.03563 0.08939 0.05375 0.06674 D90 2.10626 -0.00016 -0.03674 0.07762 0.04098 2.14724 D91 -2.14477 0.00030 -0.03297 0.08417 0.05132 -2.09344 D92 -0.45773 -0.00294 0.03551 -0.08092 -0.04545 -0.50319 D93 -2.53709 -0.00313 0.03470 -0.06695 -0.03251 -2.56960 D94 1.68754 -0.00303 0.03198 -0.07555 -0.04374 1.64380 D95 1.69817 0.00144 0.04690 -0.07861 -0.03181 1.66636 D96 -0.38118 0.00125 0.04609 -0.06464 -0.01887 -0.40005 D97 -2.43974 0.00135 0.04337 -0.07324 -0.03010 -2.46983 D98 -2.62423 -0.00050 0.04442 -0.08562 -0.04101 -2.66525 D99 1.57960 -0.00070 0.04361 -0.07165 -0.02807 1.55152 D100 -0.47896 -0.00060 0.04089 -0.08025 -0.03930 -0.51826 D101 3.10665 -0.00001 -0.01024 0.01282 0.00255 3.10920 D102 -0.00519 -0.00014 -0.01023 0.01094 0.00070 -0.00449 D103 -0.04966 0.00029 -0.00187 0.00468 0.00279 -0.04687 D104 3.12169 0.00016 -0.00186 0.00281 0.00094 3.12262 D105 0.02168 0.00009 0.00085 0.00087 0.00170 0.02338 D106 3.13406 0.00021 0.00086 0.00266 0.00350 3.13756 D107 -3.08633 -0.00045 -0.00273 -0.00414 -0.00687 -3.09320 D108 0.02605 -0.00034 -0.00272 -0.00234 -0.00507 0.02098 Item Value Threshold Converged? Maximum Force 0.012028 0.002500 NO RMS Force 0.001984 0.001667 NO Maximum Displacement 0.243258 0.010000 NO RMS Displacement 0.061582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.970803 0.000000 3 P 2.924701 5.236362 0.000000 4 O 1.616893 1.636624 3.645054 0.000000 5 O 1.632205 4.106887 1.638962 2.481879 0.000000 6 O 3.469576 1.592897 5.455688 2.475135 4.686904 7 O 1.602522 3.509401 3.036098 2.485802 2.564075 8 O 3.233094 1.613750 6.012779 2.587739 4.671486 9 O 4.083066 6.303665 1.597797 4.687534 2.479879 10 O 3.419905 4.828962 1.610864 3.446981 2.522788 11 O 8.439582 7.121977 10.503410 8.140522 9.925432 12 O 7.702869 6.166921 9.291681 7.112951 8.957949 13 O 4.859728 3.976917 6.994632 4.678045 6.339893 14 O 1.469509 3.557462 4.025813 2.633570 2.582304 15 O 4.112533 1.471414 6.009799 2.572155 4.909122 16 O 3.466432 6.024111 1.472430 4.527672 2.636910 17 O 8.341274 7.840411 10.470748 8.536960 9.857654 18 N 8.015478 8.401037 10.420227 8.731568 9.448796 19 N 6.154616 5.723743 8.492317 6.361452 7.719615 20 N 7.861262 7.821265 10.189602 8.341978 9.384527 21 C 4.829643 2.634342 6.872585 3.870105 6.123945 22 C 6.098577 5.317439 8.218251 6.050347 7.599822 23 C 5.350991 3.847174 7.249917 4.767125 6.694047 24 C 7.146759 5.748721 9.322097 6.794354 8.652757 25 C 6.861016 5.137533 8.799397 6.237927 8.237867 26 C 7.467492 7.140879 9.736360 7.767007 9.010003 27 C 7.186568 7.354033 9.625397 7.775025 8.692569 28 C 5.279060 5.077944 7.824089 5.609577 6.872833 29 C 5.859483 6.002989 8.428822 6.403832 7.396571 30 H 2.172802 4.437731 3.094484 3.378498 2.863380 31 H 3.567197 2.176982 6.339166 2.968402 4.860416 32 H 4.176440 6.079196 2.177792 4.516985 2.571203 33 H 3.975842 5.303968 2.154027 4.053421 3.282074 34 H 8.583392 7.538771 10.681535 8.458542 10.093858 35 H 8.270695 6.488224 9.797467 7.523619 9.472857 36 H 8.932476 9.320826 11.258701 9.662465 10.352872 37 H 7.808353 8.387832 10.211185 8.612462 9.174200 38 H 5.532266 3.110827 7.304659 4.365105 6.659423 39 H 5.107988 2.712343 7.460283 4.170986 6.509267 40 H 6.530737 6.052958 8.354761 6.606270 7.933559 41 H 5.415118 4.232532 6.897428 4.879188 6.587179 42 H 7.162018 5.559168 9.569883 6.748507 8.725939 43 H 7.266369 5.143036 9.299903 6.445528 8.635854 44 H 4.336822 4.005907 6.968948 4.548194 5.956448 45 H 5.526538 5.889419 8.157079 6.167481 7.003678 6 7 8 9 10 6 O 0.000000 7 O 3.239716 0.000000 8 O 2.476839 3.864501 0.000000 9 O 6.772818 4.551197 7.090860 0.000000 10 O 4.862696 3.308052 5.968232 2.562350 0.000000 11 O 5.908011 7.586533 6.716348 12.042243 10.111485 12 O 4.699187 6.742754 6.392865 10.802209 8.550415 13 O 2.774707 4.053562 3.704851 8.505348 6.734711 14 O 4.270040 2.648763 3.133800 4.942875 4.803302 15 O 2.653726 4.821886 2.623737 6.837474 5.401476 16 O 5.966885 3.029245 6.603543 2.590758 2.617710 17 O 6.819234 7.464689 7.056505 12.001052 10.478570 18 N 8.153768 7.753224 7.035529 11.651723 11.046232 19 N 4.888121 5.460420 4.851618 9.971594 8.569311 20 N 7.179995 7.258937 6.692913 11.602725 10.521582 21 C 1.449256 4.486360 3.073980 8.213433 6.216388 22 C 4.159752 5.224915 4.833529 9.752833 8.030672 23 C 2.401772 4.585141 4.035134 8.729177 6.671533 24 C 4.592321 6.404963 5.334461 10.829262 8.948109 25 C 3.815975 6.108104 5.159209 10.280207 8.179275 26 C 6.296636 6.726455 6.202077 11.219573 9.876019 27 C 6.961081 6.802120 6.079962 10.947018 10.100679 28 C 4.587390 4.865189 3.967647 9.212292 8.068290 29 C 5.752779 5.626345 4.695704 9.720174 8.888221 30 H 4.139023 0.975020 4.610498 4.585149 3.695766 31 H 3.359947 4.501100 0.972489 7.246570 6.402676 32 H 6.727691 4.896096 6.931520 0.972531 2.765133 33 H 5.048170 3.463348 6.448340 3.203428 0.972008 34 H 6.376844 7.704464 6.981808 12.229824 10.425813 35 H 5.074263 7.386603 6.836031 11.263711 8.932823 36 H 8.985741 8.577674 7.984403 12.512528 11.881156 37 H 8.314427 7.709504 6.969426 11.346957 10.950658 38 H 2.074663 5.219514 3.866636 8.578107 6.433258 39 H 2.093792 5.002274 2.656427 8.743375 6.945727 40 H 4.764459 5.432122 5.715824 9.930484 8.160066 41 H 2.648094 4.424375 4.710285 8.405023 6.195463 42 H 4.658525 6.651995 4.928288 11.016235 9.256589 43 H 4.013931 6.711543 5.184218 10.711890 8.608238 44 H 3.602829 4.037659 2.943505 8.339005 7.146753 45 H 5.917882 5.561663 4.476565 9.330710 8.749169 11 12 13 14 15 11 O 0.000000 12 O 2.663162 0.000000 13 O 3.587599 3.354033 0.000000 14 O 8.638999 8.336422 5.191818 0.000000 15 O 7.979519 6.850583 5.177323 4.683070 0.000000 16 O 10.345028 9.280801 6.950158 4.389149 7.017088 17 O 2.683435 4.879919 4.072175 8.212226 8.989875 18 N 6.789664 8.647643 6.149250 7.126088 9.620598 19 N 3.310109 4.635997 2.325956 5.974934 6.953395 20 N 4.649179 6.654114 4.703050 7.349534 9.053888 21 C 4.790565 3.592142 2.387098 5.443758 3.319444 22 C 2.489763 3.198948 1.411327 6.262257 6.471481 23 C 3.618673 2.438208 1.431089 5.942429 4.763788 24 C 1.389086 2.460062 2.352374 7.349279 6.637730 25 C 2.436243 1.413168 2.413574 7.340489 5.852196 26 C 3.366001 5.307176 3.649064 7.191362 8.347403 27 C 5.541750 7.301426 4.825360 6.475795 8.594393 28 C 4.525125 5.572160 2.625776 4.863984 6.348630 29 C 5.538558 6.871697 3.981177 5.128880 7.248938 30 H 7.919777 7.241735 4.499599 2.890810 5.769856 31 H 7.506295 7.294550 4.630223 3.198914 2.778659 32 H 12.247523 10.965142 8.700790 5.010906 6.422543 33 H 9.919477 8.257873 6.678295 5.382806 5.955475 34 H 0.982800 3.493172 3.815961 8.665296 8.505421 35 H 3.279172 0.966348 4.140756 8.961337 6.981950 36 H 7.046366 9.075876 6.817137 8.080663 10.547940 37 H 7.590873 9.301631 6.574266 6.778594 9.589984 38 H 5.237162 3.611961 3.348374 6.280330 3.361216 39 H 4.735070 4.079307 2.636940 5.449648 3.290505 40 H 2.618215 3.174673 2.089950 6.798176 7.248691 41 H 4.140381 2.399379 2.070070 6.219959 5.143031 42 H 2.082139 3.336774 2.718396 7.202594 6.357342 43 H 2.971427 2.076201 3.180777 7.715832 5.606800 44 H 4.855623 5.402403 2.177523 4.026921 5.303722 45 H 6.513646 7.682013 4.605075 4.571010 7.096536 16 17 18 19 20 16 O 0.000000 17 O 10.046298 0.000000 18 N 9.987911 4.571761 0.000000 19 N 8.224533 2.284893 4.055945 0.000000 20 N 9.742622 2.288308 2.284709 2.386633 0.000000 21 C 7.295750 6.128187 8.053381 4.464270 6.806325 22 C 8.016795 2.693898 5.530361 1.479002 3.715043 23 C 7.377774 4.940727 7.491862 3.567217 5.938658 24 C 9.268603 3.018309 6.386481 2.563010 4.466659 25 C 8.890010 4.470856 7.724323 3.751116 5.905555 26 C 9.343968 1.235558 3.541993 1.426749 1.356743 27 C 9.238235 3.474229 1.356611 2.699654 1.325675 28 C 7.643233 3.525043 3.621658 1.361840 2.768505 29 C 8.182860 4.024103 2.415026 2.366384 2.424991 30 H 2.645934 7.502057 7.553986 5.596520 7.165961 31 H 7.028718 7.761153 7.282316 5.557538 7.200195 32 H 3.426675 12.335845 11.964442 10.239792 11.936808 33 H 2.640542 10.312316 11.178299 8.541155 10.505937 34 H 10.417928 1.762681 6.070798 2.934346 3.857528 35 H 9.884457 5.708248 9.489454 5.499141 7.507804 36 H 10.748995 4.638250 1.009355 4.604311 2.445946 37 H 9.811648 5.482474 1.006877 4.673154 3.211444 38 H 7.833610 6.918065 9.103854 5.439227 7.781494 39 H 7.920327 5.982410 7.587977 4.263876 6.471064 40 H 7.990574 2.580306 5.882373 2.086317 3.925355 41 H 6.952156 5.443061 8.172424 4.234541 6.567623 42 H 9.621563 3.352427 6.071703 2.634722 4.375349 43 H 9.539338 5.192810 8.250131 4.451792 6.533044 44 H 6.934832 4.361076 4.552177 2.079178 3.848231 45 H 7.985855 5.106786 2.704833 3.352123 3.404595 21 22 23 24 25 21 C 0.000000 22 C 3.529528 0.000000 23 C 1.515877 2.326383 0.000000 24 C 3.509756 1.549515 2.438108 0.000000 25 C 2.570080 2.426428 1.554705 1.560516 0.000000 26 C 5.780356 2.479527 4.770581 3.188099 4.624643 27 C 6.786177 4.175358 6.156485 5.065976 6.381061 28 C 4.463543 2.484147 3.965321 3.554255 4.506518 29 C 5.730869 3.733361 5.322975 4.727956 5.810600 30 H 5.297982 5.502005 5.204438 6.820245 6.672526 31 H 3.941961 5.685351 4.974827 6.139240 6.023775 32 H 8.166418 10.003993 8.841383 10.988262 10.381270 33 H 6.306654 7.907742 6.572569 8.839106 8.038418 34 H 5.390499 2.494700 4.177075 1.907307 3.233464 35 H 3.883934 4.088190 3.029544 3.164358 1.953048 36 H 8.813762 6.040924 8.140361 6.832160 8.248342 37 H 8.354646 6.140695 7.934843 7.059361 8.310308 38 H 1.094622 4.377482 2.163909 4.096620 2.843894 39 H 1.095028 3.590102 2.149774 3.409887 2.811979 40 H 4.235494 1.097548 2.834922 2.178993 2.883458 41 H 2.155664 2.909229 1.096913 3.186658 2.158945 42 H 3.543432 2.140606 2.896525 1.105933 2.169576 43 H 2.591018 3.304415 2.207066 2.183898 1.097655 44 H 3.657863 2.635311 3.424831 3.667686 4.261505 45 H 6.085779 4.612668 5.908266 5.599936 6.551155 26 27 28 29 30 26 C 0.000000 27 C 2.325895 0.000000 28 C 2.426781 2.376301 0.000000 29 C 2.791737 1.431149 1.361308 0.000000 30 H 6.743133 6.691468 5.004472 5.618658 0.000000 31 H 6.843753 6.460269 4.552454 5.063665 5.202722 32 H 11.536885 11.248120 9.436577 9.960418 5.090397 33 H 9.799322 10.191073 8.177152 9.056934 3.749695 34 H 2.623709 4.878192 4.235730 5.088208 7.931051 35 H 6.166603 8.147413 6.386836 7.689102 7.953809 36 H 3.801037 2.034843 4.407989 3.318567 8.334305 37 H 4.383990 2.071634 3.974198 2.635028 7.482812 38 H 6.695200 7.826961 5.531109 6.803385 6.076696 39 H 5.543849 6.371102 4.132725 5.300422 5.791045 40 H 2.670742 4.569777 3.204677 4.333857 5.580824 41 H 5.373780 6.838890 4.692241 6.042111 5.003939 42 H 3.281156 4.809796 3.344505 4.400914 7.117871 43 H 5.315073 6.941626 5.066390 6.318525 7.368579 44 H 3.381317 3.391921 1.082163 2.153394 4.330615 45 H 3.874618 2.210745 2.130674 1.083233 5.543655 31 32 33 34 35 31 H 0.000000 32 H 6.997708 0.000000 33 H 6.988348 3.571673 0.000000 34 H 7.746391 12.485559 10.232696 0.000000 35 H 7.703584 11.369827 8.646893 4.193369 0.000000 36 H 8.260085 12.861780 11.963884 6.237576 9.923845 37 H 7.104958 11.640414 11.152029 6.928429 10.137689 38 H 4.639802 8.466305 6.494596 5.967044 3.632837 39 H 3.410793 8.643846 7.137906 5.290080 4.359110 40 H 6.600213 10.270556 7.913091 2.495195 4.135126 41 H 5.671713 8.578840 5.957550 4.692151 2.972571 42 H 5.620979 11.104350 9.259202 2.457988 3.876174 43 H 5.958407 10.718090 8.545947 3.846167 2.127966 44 H 3.604514 8.505509 7.315479 4.769453 6.158790 45 H 4.663893 9.529658 9.020086 6.122294 8.468510 36 37 38 39 40 36 H 0.000000 37 H 1.738380 0.000000 38 H 9.845415 9.424057 0.000000 39 H 8.370598 7.864735 1.787470 0.000000 40 H 6.274993 6.549872 4.991561 4.496655 0.000000 41 H 8.789119 8.618534 2.502044 3.061478 3.037259 42 H 6.576136 6.690789 4.172475 3.100374 3.036915 43 H 8.802378 8.804043 2.598873 2.589900 3.911447 44 H 5.402076 4.753896 4.748615 3.362794 3.447097 45 H 3.706067 2.504028 7.162146 5.605336 5.258532 41 42 43 44 45 41 H 0.000000 42 H 3.854986 0.000000 43 H 2.906767 2.321085 0.000000 44 H 4.155103 3.451519 4.754028 0.000000 45 H 6.628947 5.189487 6.984287 2.509690 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.749656 0.884229 0.451756 2 15 0 -1.469466 -1.415723 1.829075 3 15 0 -5.080992 0.716433 -1.306252 4 8 0 -2.687460 -0.590207 1.112449 5 8 0 -4.348691 0.974634 0.137099 6 8 0 -0.651980 -1.877925 0.542448 7 8 0 -2.065150 0.613296 -0.971664 8 8 0 -0.484533 -0.291135 2.436859 9 8 0 -6.597311 1.024134 -0.907437 10 8 0 -4.975801 -0.884687 -1.448499 11 8 0 5.063561 -1.982177 -0.949638 12 8 0 3.110703 -3.656232 -1.639798 13 8 0 1.693128 -0.833902 -0.510872 14 8 0 -2.270935 2.005290 1.272428 15 8 0 -1.979589 -2.420527 2.775226 16 8 0 -4.562248 1.503509 -2.437387 17 8 0 5.389413 0.649814 -1.358617 18 7 0 4.376569 4.534202 0.829231 19 7 0 3.354530 0.783624 -0.328044 20 7 0 4.879748 2.619225 -0.310754 21 6 0 0.605754 -2.580644 0.699396 22 6 0 3.027360 -0.551413 -0.874012 23 6 0 1.484049 -2.249495 -0.490907 24 6 0 3.858813 -1.729191 -0.306100 25 6 0 2.878626 -2.935288 -0.446724 26 6 0 4.615611 1.343815 -0.690638 27 6 0 4.027582 3.274967 0.464636 28 6 0 2.498165 1.456433 0.489619 29 6 0 2.797781 2.709441 0.929347 30 1 0 -2.072637 1.400167 -1.547374 31 1 0 -0.784231 0.031520 3.303928 32 1 0 -6.880509 0.586126 -0.086606 33 1 0 -4.719175 -1.131017 -2.353079 34 1 0 5.443805 -1.100912 -1.161018 35 1 0 3.147978 -4.599428 -1.432870 36 1 0 5.215847 4.926424 0.428517 37 1 0 3.739669 5.138907 1.321667 38 1 0 0.399579 -3.654627 0.746845 39 1 0 1.098953 -2.263068 1.624050 40 1 0 3.158902 -0.498356 -1.962356 41 1 0 0.990226 -2.554886 -1.421548 42 1 0 3.987406 -1.524757 0.773140 43 1 0 2.978298 -3.586815 0.431014 44 1 0 1.577228 0.945636 0.738695 45 1 0 2.117133 3.248816 1.576794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1984409 0.0720770 0.0630593 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3777.1240103402 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.26577127 A.U. after 12 cycles Convg = 0.6343D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002686313 RMS 0.000553655 Step number 16 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.97D-01 DXMaxT set to 8.92D-01 Eigenvalues --- 0.00171 0.00361 0.00711 0.00961 0.01346 Eigenvalues --- 0.01713 0.01885 0.02352 0.02576 0.02589 Eigenvalues --- 0.02642 0.02681 0.02876 0.02902 0.03165 Eigenvalues --- 0.03240 0.03415 0.03782 0.04266 0.04812 Eigenvalues --- 0.05021 0.05267 0.05284 0.05312 0.05348 Eigenvalues --- 0.05372 0.05437 0.05461 0.05483 0.05526 Eigenvalues --- 0.05620 0.05638 0.05728 0.06077 0.06231 Eigenvalues --- 0.06667 0.07357 0.07869 0.08593 0.10831 Eigenvalues --- 0.11593 0.13423 0.13529 0.13808 0.13917 Eigenvalues --- 0.14055 0.14625 0.14758 0.14912 0.14954 Eigenvalues --- 0.15557 0.15978 0.15998 0.16000 0.16004 Eigenvalues --- 0.16010 0.16011 0.16054 0.16267 0.16376 Eigenvalues --- 0.16434 0.16692 0.17305 0.18570 0.19506 Eigenvalues --- 0.20682 0.21280 0.21361 0.21512 0.21812 Eigenvalues --- 0.21840 0.21988 0.22286 0.22477 0.22608 Eigenvalues --- 0.24328 0.24628 0.24963 0.24990 0.25084 Eigenvalues --- 0.25514 0.26999 0.27458 0.28091 0.29187 Eigenvalues --- 0.33697 0.33973 0.34212 0.34274 0.34347 Eigenvalues --- 0.34670 0.37021 0.38517 0.39590 0.40639 Eigenvalues --- 0.42579 0.46115 0.47069 0.48802 0.49049 Eigenvalues --- 0.50471 0.51137 0.52449 0.54339 0.56745 Eigenvalues --- 0.58690 0.60902 0.61066 0.61540 0.65010 Eigenvalues --- 0.67874 0.72755 0.75816 0.77000 0.77176 Eigenvalues --- 0.77199 0.81988 0.92075 0.92845 0.93578 Eigenvalues --- 0.94870 0.96392 0.97516 0.98365 0.99856 Eigenvalues --- 1.00093 1.00387 1.01664 1.400461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.71898 -0.71898 Cosine: 0.966 > 0.500 Length: 1.035 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 0.892) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.17634675 RMS(Int)= 0.00702123 Iteration 2 RMS(Cart)= 0.01194502 RMS(Int)= 0.00064734 Iteration 3 RMS(Cart)= 0.00009158 RMS(Int)= 0.00064410 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05549 -0.00200 -0.00182 -0.00330 -0.00512 3.05037 R2 3.08442 -0.00076 -0.00107 -0.00109 -0.00216 3.08226 R3 3.02833 0.00029 -0.00007 0.00165 0.00158 3.02991 R4 2.77697 0.00012 -0.00006 -0.00014 -0.00020 2.77677 R5 3.09277 -0.00129 -0.00118 -0.00176 -0.00294 3.08983 R6 3.01014 -0.00083 -0.00097 -0.00137 -0.00235 3.00779 R7 3.04955 0.00055 -0.00038 0.00142 0.00104 3.05059 R8 2.78057 -0.00016 -0.00017 -0.00059 -0.00076 2.77981 R9 3.09719 -0.00106 -0.00100 -0.00122 -0.00223 3.09496 R10 3.01940 -0.00007 -0.00092 -0.00061 -0.00152 3.01788 R11 3.04409 0.00014 -0.00059 0.00082 0.00023 3.04432 R12 2.78249 0.00019 0.00004 0.00035 0.00039 2.78288 R13 2.73870 -0.00029 -0.00053 -0.00113 -0.00166 2.73704 R14 1.84252 0.00009 -0.00065 -0.00014 -0.00078 1.84174 R15 1.83774 0.00001 -0.00085 -0.00075 -0.00161 1.83613 R16 1.83782 -0.00001 -0.00073 -0.00061 -0.00134 1.83648 R17 1.83683 0.00005 -0.00100 -0.00093 -0.00193 1.83490 R18 2.62499 -0.00079 0.00103 -0.00128 -0.00025 2.62474 R19 1.85722 0.00092 0.00168 0.00135 0.00304 1.86026 R20 2.67050 0.00022 -0.00026 0.00043 0.00017 2.67068 R21 1.82613 -0.00022 -0.00034 -0.00107 -0.00141 1.82472 R22 2.66702 -0.00005 0.00079 0.00158 0.00325 2.67028 R23 2.70437 0.00025 0.00049 0.00307 0.00318 2.70755 R24 2.33487 0.00124 0.00009 -0.00129 -0.00120 2.33366 R25 2.56362 0.00045 -0.00039 0.00029 -0.00010 2.56352 R26 1.90740 0.00026 -0.00052 -0.00017 -0.00069 1.90671 R27 1.90272 0.00026 -0.00048 -0.00012 -0.00060 1.90212 R28 2.79491 0.00036 0.00631 0.00329 0.00960 2.80451 R29 2.69616 0.00149 -0.00008 0.00064 0.00066 2.69682 R30 2.57350 0.00010 0.00134 0.00229 0.00374 2.57724 R31 2.56387 -0.00027 -0.00121 0.00059 -0.00062 2.56326 R32 2.50516 -0.00041 -0.00059 -0.00096 -0.00166 2.50350 R33 2.86459 0.00028 0.00095 0.00342 0.00437 2.86896 R34 2.06854 -0.00003 -0.00011 -0.00052 -0.00063 2.06791 R35 2.06930 0.00001 0.00002 0.00048 0.00050 2.06980 R36 2.92816 0.00084 0.00350 -0.00163 0.00300 2.93116 R37 2.07406 0.00039 0.00082 0.00187 0.00270 2.07676 R38 2.93797 -0.00029 -0.00141 -0.00456 -0.00720 2.93076 R39 2.07287 -0.00023 -0.00024 -0.00099 -0.00123 2.07163 R40 2.94895 -0.00108 -0.00251 -0.00590 -0.00876 2.94018 R41 2.08991 0.00045 0.00043 0.00189 0.00232 2.09223 R42 2.07427 -0.00019 -0.00023 -0.00105 -0.00128 2.07299 R43 2.70448 -0.00021 -0.00150 -0.00084 -0.00245 2.70203 R44 2.57250 -0.00018 0.00084 -0.00049 0.00035 2.57285 R45 2.04499 -0.00023 -0.00151 -0.00134 -0.00285 2.04214 R46 2.04701 0.00002 -0.00074 -0.00033 -0.00107 2.04595 A1 1.73855 0.00022 -0.00098 0.00002 -0.00096 1.73759 A2 1.76435 0.00004 -0.00006 0.00044 0.00038 1.76473 A3 2.04310 -0.00009 0.00009 -0.00085 -0.00076 2.04234 A4 1.83029 0.00029 0.00071 -0.00132 -0.00061 1.82968 A5 1.96552 -0.00012 0.00100 0.00308 0.00409 1.96961 A6 2.07816 -0.00023 -0.00081 -0.00142 -0.00224 2.07592 A7 1.74631 0.00010 -0.00077 -0.00274 -0.00351 1.74280 A8 1.84173 -0.00014 0.00019 -0.00214 -0.00195 1.83978 A9 1.94765 0.00009 0.00063 0.00259 0.00322 1.95087 A10 1.76521 0.00022 0.00019 0.00017 0.00035 1.76556 A11 2.09343 -0.00020 0.00002 0.00133 0.00135 2.09477 A12 2.03231 -0.00004 -0.00032 -0.00009 -0.00041 2.03190 A13 1.74556 0.00021 0.00026 0.00097 0.00124 1.74679 A14 1.77744 0.00012 0.00082 0.00426 0.00508 1.78252 A15 2.02072 -0.00017 -0.00120 -0.00377 -0.00497 2.01576 A16 1.84983 -0.00011 -0.00046 -0.00346 -0.00392 1.84591 A17 2.00771 0.00002 0.00131 0.00307 0.00438 2.01209 A18 2.02691 -0.00002 -0.00064 -0.00082 -0.00146 2.02545 A19 2.30166 -0.00020 -0.00167 0.00169 0.00002 2.30168 A20 2.21277 -0.00021 -0.00400 -0.00503 -0.00903 2.20373 A21 2.09279 0.00037 -0.00013 0.00326 0.00314 2.09593 A22 1.96573 -0.00011 -0.00060 -0.00162 -0.00222 1.96351 A23 1.95943 -0.00006 0.00020 -0.00022 -0.00003 1.95940 A24 1.98262 0.00011 0.00096 -0.00093 0.00003 1.98265 A25 1.92977 0.00015 -0.00002 -0.00054 -0.00056 1.92921 A26 1.84615 -0.00056 0.00805 0.01066 0.01871 1.86486 A27 1.90021 0.00042 0.00050 0.00552 0.00603 1.90624 A28 1.91739 0.00017 0.00692 0.01258 0.01545 1.93284 A29 2.05771 0.00006 -0.00019 -0.00200 -0.00241 2.05530 A30 2.12490 -0.00012 -0.00083 -0.00188 -0.00294 2.12197 A31 2.07916 -0.00002 -0.00058 -0.00169 -0.00250 2.07666 A32 2.04443 0.00269 0.00416 0.00369 0.00686 2.05129 A33 2.12762 -0.00175 0.00089 -0.00165 -0.00174 2.12588 A34 2.11113 -0.00093 -0.00481 -0.00187 -0.00715 2.10398 A35 2.09858 0.00028 0.00075 0.00094 0.00169 2.10027 A36 1.88796 -0.00017 0.00032 -0.00508 -0.00475 1.88320 A37 1.89333 -0.00002 -0.00063 0.00008 -0.00055 1.89279 A38 1.91952 0.00004 0.00011 0.00028 0.00039 1.91991 A39 1.93639 0.00000 0.00062 0.00338 0.00400 1.94039 A40 1.91637 0.00015 -0.00031 0.00188 0.00156 1.91793 A41 1.91004 -0.00000 -0.00011 -0.00060 -0.00072 1.90933 A42 1.87006 -0.00123 0.00319 0.00103 0.00469 1.87475 A43 1.83468 -0.00012 -0.00138 -0.00613 -0.00861 1.82607 A44 1.95857 -0.00017 -0.00788 -0.00220 -0.01013 1.94843 A45 2.01763 0.00129 0.00807 0.00867 0.01749 2.03512 A46 1.87120 0.00014 0.00381 0.00141 0.00516 1.87635 A47 1.91332 0.00006 -0.00605 -0.00289 -0.00940 1.90392 A48 1.88777 0.00018 -0.00070 -0.00204 -0.00171 1.88606 A49 1.88145 -0.00041 -0.00077 -0.00375 -0.00766 1.87379 A50 1.90639 -0.00007 -0.00008 -0.00389 -0.00299 1.90340 A51 1.98345 -0.00011 0.00020 0.00530 0.00686 1.99031 A52 1.92254 -0.00005 -0.00090 -0.00084 -0.00252 1.92002 A53 1.88087 0.00045 0.00224 0.00480 0.00750 1.88837 A54 2.01974 0.00109 0.00897 0.01470 0.02435 2.04409 A55 1.94148 -0.00039 -0.00827 -0.00417 -0.01122 1.93026 A56 1.96592 -0.00027 0.00437 0.00210 0.00576 1.97168 A57 1.78994 -0.00023 0.00146 -0.01199 -0.01295 1.77700 A58 1.85412 0.00010 -0.00382 0.00018 -0.00329 1.85084 A59 1.87952 -0.00037 -0.00351 -0.00275 -0.00593 1.87359 A60 1.92661 -0.00041 -0.00450 -0.01156 -0.01471 1.91190 A61 1.94682 -0.00010 -0.00443 -0.00366 -0.00737 1.93945 A62 1.93626 0.00027 0.00148 0.00565 0.00636 1.94262 A63 1.79780 0.00072 0.00093 -0.00568 -0.00909 1.78871 A64 1.94551 -0.00020 0.00368 0.00875 0.01346 1.95896 A65 1.90674 -0.00026 0.00286 0.00589 0.01028 1.91702 A66 2.06056 0.00184 0.00204 0.00188 0.00377 2.06432 A67 2.16213 -0.00199 -0.00543 -0.00334 -0.00892 2.15320 A68 2.06011 0.00017 0.00334 0.00102 0.00452 2.06463 A69 2.03865 0.00003 0.00042 0.00030 0.00076 2.03941 A70 2.09507 0.00005 0.00134 0.00012 0.00150 2.09657 A71 2.14938 -0.00008 -0.00175 -0.00044 -0.00228 2.14710 A72 2.10631 0.00052 0.00234 0.00116 0.00368 2.10999 A73 2.02655 -0.00014 0.00002 -0.00003 -0.00017 2.02638 A74 2.15007 -0.00037 -0.00225 -0.00087 -0.00328 2.14679 A75 2.03528 0.00013 0.00065 0.00049 0.00115 2.03643 A76 2.13799 -0.00003 -0.00070 -0.00000 -0.00071 2.13728 A77 2.10958 -0.00010 0.00008 -0.00046 -0.00038 2.10920 D1 -3.03504 0.00002 0.00604 0.01211 0.01814 -3.01689 D2 1.37434 -0.00035 0.00557 0.01338 0.01894 1.39329 D3 -0.91213 -0.00002 0.00663 0.01549 0.02212 -0.89000 D4 -1.74054 -0.00030 -0.01695 -0.04968 -0.06663 -1.80717 D5 0.07963 -0.00012 -0.01716 -0.04953 -0.06668 0.01295 D6 2.36485 -0.00027 -0.01695 -0.05021 -0.06716 2.29770 D7 3.07036 -0.00033 -0.00144 -0.01132 -0.01276 3.05760 D8 1.26946 -0.00065 -0.00056 -0.01113 -0.01169 1.25777 D9 -0.94835 -0.00057 -0.00195 -0.01310 -0.01505 -0.96340 D10 -1.34762 -0.00078 -0.01483 -0.04804 -0.06287 -1.41049 D11 0.47884 -0.00055 -0.01484 -0.04932 -0.06416 0.41469 D12 2.70188 -0.00065 -0.01469 -0.04927 -0.06395 2.63793 D13 3.06177 -0.00009 0.00582 0.01266 0.01848 3.08026 D14 1.17374 -0.00002 0.00578 0.01560 0.02137 1.19511 D15 -1.08791 -0.00002 0.00603 0.01460 0.02062 -1.06729 D16 1.44971 -0.00011 0.00731 0.01751 0.02482 1.47453 D17 -3.02094 0.00003 0.00659 0.01405 0.02064 -3.00030 D18 -0.72115 -0.00008 0.00655 0.01588 0.02243 -0.69872 D19 -3.10387 0.00077 0.00839 0.03278 0.04118 -3.06269 D20 1.27986 0.00080 0.00859 0.03506 0.04365 1.32350 D21 -0.93572 0.00085 0.00954 0.03522 0.04476 -0.89096 D22 -0.82580 -0.00019 0.00023 -0.00239 -0.00215 -0.82795 D23 1.01560 -0.00003 0.00108 0.00161 0.00269 1.01829 D24 -3.00295 -0.00014 0.00082 -0.00008 0.00073 -3.00221 D25 -2.38993 0.00046 0.01411 0.03964 0.05375 -2.33619 D26 2.07508 0.00022 0.01368 0.03810 0.05179 2.12687 D27 -0.17838 0.00031 0.01280 0.03758 0.05038 -0.12800 D28 -2.61667 0.00029 0.00854 0.03034 0.03889 -2.57779 D29 1.56468 0.00040 0.00797 0.02919 0.03715 1.60183 D30 -0.52379 0.00039 0.00843 0.02970 0.03813 -0.48566 D31 0.68609 0.00011 -0.02412 -0.05559 -0.07857 0.60753 D32 2.71932 0.00026 -0.02214 -0.06430 -0.08742 2.63190 D33 -1.45172 -0.00068 -0.02956 -0.06938 -0.09909 -1.55082 D34 -1.98693 -0.00080 -0.04160 -0.17759 -0.22092 -2.20785 D35 2.30864 -0.00137 -0.03739 -0.16163 -0.19721 2.11143 D36 0.17858 -0.00116 -0.03903 -0.17061 -0.20972 -0.03114 D37 -2.71965 -0.00051 0.00884 0.03422 0.04358 -2.67607 D38 -0.56434 0.00028 0.01918 0.04155 0.06182 -0.50252 D39 1.51416 0.00018 0.00660 0.03309 0.04011 1.55427 D40 2.44876 -0.00047 -0.02533 -0.11106 -0.13648 2.31228 D41 0.29727 -0.00020 -0.02469 -0.11400 -0.13915 0.15812 D42 -1.74183 -0.00046 -0.02688 -0.11553 -0.14224 -1.88407 D43 0.09153 0.00003 0.00200 0.00718 0.00916 0.10069 D44 -3.06364 0.00026 0.00210 0.00559 0.00765 -3.05598 D45 3.01025 -0.00038 -0.00662 -0.02162 -0.02821 2.98204 D46 -0.14492 -0.00015 -0.00652 -0.02322 -0.02972 -0.17464 D47 -3.03036 0.00126 0.00235 -0.01637 -0.01404 -3.04441 D48 1.21468 0.00151 -0.00273 -0.01448 -0.01691 1.19777 D49 -0.92457 0.00046 -0.00315 -0.01765 -0.02065 -0.94521 D50 0.11456 0.00056 -0.01315 -0.07218 -0.08564 0.02893 D51 -1.92358 0.00081 -0.01823 -0.07029 -0.08850 -2.01208 D52 2.22036 -0.00024 -0.01864 -0.07346 -0.09224 2.12812 D53 -0.08274 -0.00041 -0.00758 -0.02335 -0.03091 -0.11365 D54 3.02982 0.00033 -0.00966 -0.03928 -0.04901 2.98080 D55 3.05555 0.00028 0.00787 0.03190 0.03975 3.09530 D56 -0.11508 0.00103 0.00579 0.01597 0.02164 -0.09343 D57 -3.08936 0.00009 0.01159 0.04441 0.05572 -3.03364 D58 0.02892 0.00048 0.01581 0.05612 0.07169 0.10061 D59 0.05569 -0.00064 -0.00466 -0.01352 -0.01803 0.03766 D60 -3.10921 -0.00025 -0.00044 -0.00181 -0.00206 -3.11127 D61 -3.08033 0.00017 -0.00515 -0.02557 -0.03070 -3.11103 D62 0.09213 -0.00070 -0.00306 -0.00874 -0.01185 0.08027 D63 3.11392 0.00032 -0.00001 -0.00200 -0.00199 3.11193 D64 -0.01363 0.00009 -0.00014 -0.00035 -0.00047 -0.01411 D65 1.04699 0.00018 -0.01018 -0.03630 -0.04521 1.00178 D66 3.13538 -0.00027 -0.01150 -0.03911 -0.05175 3.08363 D67 -1.03543 0.00019 -0.00913 -0.02986 -0.03910 -1.07453 D68 3.12172 0.00006 -0.01038 -0.03736 -0.04649 3.07523 D69 -1.07308 -0.00040 -0.01170 -0.04018 -0.05302 -1.12610 D70 1.03930 0.00007 -0.00933 -0.03092 -0.04038 0.99892 D71 -1.04788 0.00015 -0.01032 -0.03467 -0.04373 -1.09160 D72 1.04052 -0.00030 -0.01164 -0.03748 -0.05026 0.99025 D73 -3.13029 0.00016 -0.00927 -0.02823 -0.03762 3.11527 D74 2.70862 -0.00027 -0.00989 0.04012 0.02975 2.73837 D75 0.59185 -0.00022 -0.00560 0.04553 0.03950 0.63135 D76 -1.37856 0.00024 -0.00093 0.05342 0.05240 -1.32616 D77 -1.51663 -0.00116 -0.00244 0.04204 0.03945 -1.47718 D78 2.64978 -0.00112 0.00185 0.04746 0.04920 2.69898 D79 0.67937 -0.00066 0.00652 0.05534 0.06210 0.74147 D80 0.60009 -0.00002 0.00361 0.04779 0.05132 0.65141 D81 -1.51668 0.00002 0.00790 0.05320 0.06107 -1.45561 D82 2.79610 0.00048 0.01257 0.06109 0.07397 2.87007 D83 -1.98891 0.00015 0.02799 0.14970 0.17779 -1.81111 D84 0.09159 0.00024 0.02118 0.13682 0.15767 0.24926 D85 2.13410 0.00024 0.02670 0.14455 0.17078 2.30488 D86 2.20230 0.00027 0.02927 0.15155 0.18099 2.38329 D87 -2.00039 0.00036 0.02246 0.13867 0.16087 -1.83952 D88 0.04212 0.00036 0.02798 0.14640 0.17397 0.21609 D89 0.06674 0.00009 0.02867 0.14568 0.17416 0.24090 D90 2.14724 0.00018 0.02186 0.13280 0.15404 2.30127 D91 -2.09344 0.00018 0.02738 0.14053 0.16714 -1.92630 D92 -0.50319 -0.00111 -0.02425 -0.13526 -0.15966 -0.66285 D93 -2.56960 -0.00099 -0.01734 -0.11667 -0.13399 -2.70360 D94 1.64380 -0.00102 -0.02333 -0.12645 -0.14939 1.49441 D95 1.66636 -0.00016 -0.01697 -0.12733 -0.14448 1.52189 D96 -0.40005 -0.00003 -0.01007 -0.10874 -0.11881 -0.51886 D97 -2.46983 -0.00006 -0.01606 -0.11852 -0.13421 -2.60404 D98 -2.66525 -0.00028 -0.02188 -0.13333 -0.15572 -2.82097 D99 1.55152 -0.00016 -0.01498 -0.11473 -0.13006 1.42147 D100 -0.51826 -0.00018 -0.02097 -0.12451 -0.14545 -0.66371 D101 3.10920 0.00005 0.00136 0.00476 0.00614 3.11534 D102 -0.00449 -0.00013 0.00037 0.00318 0.00354 -0.00095 D103 -0.04687 0.00029 0.00149 0.00306 0.00456 -0.04231 D104 3.12262 0.00012 0.00050 0.00148 0.00197 3.12459 D105 0.02338 -0.00003 0.00091 0.00402 0.00489 0.02827 D106 3.13756 0.00014 0.00187 0.00558 0.00743 -3.13819 D107 -3.09320 -0.00045 -0.00366 -0.00857 -0.01226 -3.10546 D108 0.02098 -0.00029 -0.00271 -0.00700 -0.00972 0.01126 Item Value Threshold Converged? Maximum Force 0.002686 0.002500 NO RMS Force 0.000554 0.001667 YES Maximum Displacement 0.769973 0.010000 NO RMS Displacement 0.175875 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.966925 0.000000 3 P 2.915984 5.267845 0.000000 4 O 1.614184 1.635068 3.672396 0.000000 5 O 1.631062 4.100519 1.637784 2.477933 0.000000 6 O 3.494601 1.591656 5.489914 2.469346 4.692712 7 O 1.603357 3.516961 3.019079 2.484732 2.563217 8 O 3.211252 1.614300 6.005289 2.585013 4.659182 9 O 4.078172 6.335295 1.596991 4.716085 2.479640 10 O 3.441853 4.923288 1.610985 3.523875 2.527156 11 O 8.392204 6.957896 10.544878 8.036389 9.898398 12 O 7.697553 6.203171 9.316660 7.126110 8.960110 13 O 4.845223 3.924908 6.961415 4.625779 6.313170 14 O 1.469404 3.545082 4.000712 2.630524 2.584743 15 O 4.099159 1.471010 6.065160 2.573313 4.896791 16 O 3.431182 6.031919 1.472639 4.532696 2.631965 17 O 8.258208 7.636185 10.484996 8.399053 9.809002 18 N 7.676369 8.101561 10.060565 8.405446 9.100708 19 N 6.008276 5.510189 8.379801 6.175793 7.586819 20 N 7.647613 7.553336 10.019949 8.100105 9.188694 21 C 4.858709 2.634881 6.905088 3.865675 6.131351 22 C 6.054934 5.197451 8.208736 5.962761 7.566176 23 C 5.376064 3.834998 7.273369 4.754744 6.703010 24 C 7.063878 5.574265 9.286290 6.659087 8.574535 25 C 6.870182 5.120059 8.820620 6.220227 8.238155 26 C 7.319596 6.904198 9.652338 7.575242 8.886034 27 C 6.888565 7.070351 9.327586 7.477974 8.396474 28 C 5.008653 4.836520 7.542821 5.339289 6.604232 29 C 5.504667 5.724790 8.047132 6.075108 7.036233 30 H 2.171783 4.445906 3.041908 3.375522 2.855361 31 H 3.543874 2.176847 6.341427 2.976986 4.855972 32 H 4.183650 6.117914 2.176552 4.552086 2.572187 33 H 3.957743 5.367414 2.153029 4.094760 3.267823 34 H 8.533308 7.371977 10.718468 8.352537 10.068077 35 H 8.417955 6.703301 9.986229 7.712785 9.637896 36 H 8.629290 9.024556 10.953259 9.358555 10.048334 37 H 7.418184 8.095151 9.757211 8.261115 8.757429 38 H 5.554390 3.128026 7.334821 4.360585 6.655001 39 H 5.143643 2.705258 7.495746 4.171167 6.524403 40 H 6.573646 6.008115 8.449536 6.605629 7.998559 41 H 5.463339 4.240796 6.946048 4.886294 6.617954 42 H 6.948498 5.225694 9.391917 6.462014 8.505121 43 H 7.329550 5.186669 9.342051 6.475013 8.672559 44 H 4.044158 3.790061 6.643769 4.268086 5.660411 45 H 5.071711 5.602366 7.638823 5.780555 6.527327 6 7 8 9 10 6 O 0.000000 7 O 3.282632 0.000000 8 O 2.476666 3.825744 0.000000 9 O 6.799129 4.537251 7.098530 0.000000 10 O 4.924922 3.297847 6.022048 2.558013 0.000000 11 O 5.839242 7.623954 6.460542 12.065884 10.181890 12 O 4.740893 6.732545 6.350978 10.832487 8.614534 13 O 2.743810 4.040335 3.634971 8.472896 6.703190 14 O 4.302443 2.647661 3.110435 4.924588 4.818181 15 O 2.653323 4.837875 2.623544 6.889321 5.545775 16 O 6.000894 2.996969 6.545508 2.593835 2.616797 17 O 6.742065 7.478633 6.726180 11.997973 10.520768 18 N 7.991735 7.477660 6.677274 11.268399 10.747954 19 N 4.773734 5.368399 4.553675 9.850352 8.480568 20 N 7.047348 7.124103 6.323466 11.415627 10.390443 21 C 1.448377 4.532620 3.088740 8.237847 6.271983 22 C 4.107048 5.224947 4.640734 9.736466 8.035761 23 C 2.398824 4.625705 4.009805 8.746429 6.700762 24 C 4.488416 6.381569 5.102939 10.779751 8.934801 25 C 3.812872 6.133534 5.114935 10.296663 8.217924 26 C 6.184815 6.660177 5.855299 11.120137 9.821552 27 C 6.807554 6.563351 5.724549 10.633077 9.854021 28 C 4.437687 4.614289 3.680918 8.930612 7.824976 29 C 5.586173 5.303415 4.378479 9.331673 8.563263 30 H 4.190968 0.974605 4.573423 4.539614 3.642023 31 H 3.357631 4.461401 0.971639 7.268872 6.477580 32 H 6.747429 4.887124 6.965653 0.971821 2.760736 33 H 5.081746 3.406062 6.452396 3.217855 0.970988 34 H 6.312007 7.738417 6.714229 12.250579 10.489105 35 H 5.275243 7.510203 6.949657 11.467794 9.175178 36 H 8.832131 8.347336 7.615123 12.181704 11.631080 37 H 8.147412 7.365873 6.649328 10.868197 10.569710 38 H 2.073256 5.260829 3.903330 8.596555 6.489190 39 H 2.093506 5.051360 2.686755 8.773583 7.010560 40 H 4.782091 5.520875 5.576673 10.020352 8.261469 41 H 2.660274 4.493503 4.699081 8.443469 6.234054 42 H 4.410972 6.512028 4.570023 10.817477 9.099319 43 H 4.040620 6.774248 5.254042 10.749864 8.655271 44 H 3.447617 3.728214 2.735389 8.024255 6.855941 45 H 5.735766 5.130270 4.196735 8.805833 8.307454 11 12 13 14 15 11 O 0.000000 12 O 2.692200 0.000000 13 O 3.600564 3.243314 0.000000 14 O 8.552755 8.313792 5.204701 0.000000 15 O 7.785344 6.947726 5.129833 4.642064 0.000000 16 O 10.419898 9.285649 6.910548 4.318822 7.051819 17 O 2.697184 4.806015 4.091448 8.071817 8.749693 18 N 6.844633 8.570283 6.158845 6.742995 9.288235 19 N 3.331402 4.543473 2.335484 5.813454 6.724798 20 N 4.685465 6.568640 4.713458 7.088821 8.751877 21 C 4.707486 3.654868 2.388859 5.486867 3.313287 22 C 2.509816 3.086217 1.413049 6.209223 6.345204 23 C 3.634889 2.422603 1.432773 5.983319 4.756136 24 C 1.388954 2.450068 2.347239 7.255405 6.444586 25 C 2.422880 1.413261 2.405026 7.355843 5.844985 26 C 3.390667 5.221726 3.661052 7.000322 8.080159 27 C 5.594108 7.223468 4.835262 6.140909 8.285487 28 C 4.573166 5.499845 2.632801 4.602086 6.110708 29 C 5.596635 6.801873 3.987594 4.758690 6.965074 30 H 8.008756 7.228889 4.517484 2.892195 5.781796 31 H 7.199046 7.247984 4.556611 3.157758 2.771935 32 H 12.245106 11.000302 8.669373 5.017414 6.477773 33 H 9.987117 8.289137 6.597411 5.353661 6.086367 34 H 0.984406 3.450241 3.833720 8.573574 8.307425 35 H 3.134488 0.965601 4.100841 9.077885 7.279854 36 H 7.091967 8.988533 6.825145 7.727448 10.211220 37 H 7.650651 9.219955 6.579354 6.353369 9.271569 38 H 5.191083 3.760516 3.351026 6.316024 3.384228 39 H 4.549395 4.110474 2.659908 5.502434 3.253234 40 H 2.652311 2.983833 2.085581 6.816877 7.200814 41 H 4.257995 2.400483 2.068892 6.282209 5.160933 42 H 2.086909 3.352104 2.682968 6.996222 5.983892 43 H 2.896739 2.080187 3.238940 7.809516 5.647183 44 H 4.902455 5.341443 2.183883 3.785009 5.112279 45 H 6.577652 7.618695 4.607800 4.097740 6.811264 16 17 18 19 20 16 O 0.000000 17 O 10.091268 0.000000 18 N 9.598726 4.565848 0.000000 19 N 8.116040 2.287228 4.062388 0.000000 20 N 9.576292 2.282014 2.284450 2.389887 0.000000 21 C 7.330594 6.056005 7.991129 4.396543 6.730116 22 C 8.015233 2.711155 5.537779 1.484082 3.722513 23 C 7.407585 4.968892 7.503529 3.575361 5.952041 24 C 9.252975 3.025192 6.449158 2.582663 4.505054 25 C 8.912919 4.461235 7.776314 3.762280 5.927180 26 C 9.275576 1.234920 3.542014 1.427097 1.356417 27 C 8.919359 3.470483 1.356557 2.706070 1.324796 28 C 7.336926 3.526042 3.622114 1.363818 2.765525 29 C 7.763023 4.022301 2.414891 2.370740 2.421577 30 H 2.568172 7.577885 7.298839 5.554072 7.079217 31 H 6.969946 7.361881 6.845061 5.221694 6.756345 32 H 3.428268 12.309822 11.597536 10.113674 11.744811 33 H 2.634784 10.347074 10.847650 8.421971 10.352238 34 H 10.485245 1.781161 6.138726 2.968764 3.908452 35 H 10.031951 5.523162 9.406681 5.399781 7.375838 36 H 10.424181 4.627642 1.008988 4.608324 2.444218 37 H 9.306404 5.474357 1.006559 4.677876 3.208449 38 H 7.873613 6.879377 9.058189 5.394719 7.730112 39 H 7.948901 5.817546 7.530403 4.164366 6.352364 40 H 8.097102 2.631956 5.869366 2.095594 3.932025 41 H 7.021553 5.576234 8.200755 4.290095 6.637401 42 H 9.474909 3.389827 6.206008 2.677594 4.471714 43 H 9.581385 5.189190 8.415058 4.531761 6.625083 44 H 6.576000 4.364331 4.549720 2.079598 3.844094 45 H 7.408778 5.104669 2.704222 3.355199 3.400879 21 22 23 24 25 21 C 0.000000 22 C 3.490713 0.000000 23 C 1.518188 2.341733 0.000000 24 C 3.409811 1.551104 2.422677 0.000000 25 C 2.574544 2.411410 1.550894 1.555878 0.000000 26 C 5.702114 2.489375 4.785846 3.209634 4.630435 27 C 6.723697 4.183260 6.168635 5.124950 6.428131 28 C 4.420060 2.489148 3.973530 3.610417 4.560508 29 C 5.684485 3.738948 5.331303 4.795463 5.873951 30 H 5.360077 5.544990 5.268397 6.842255 6.719458 31 H 3.947530 5.468755 4.943454 5.875532 5.968018 32 H 8.183411 9.979037 8.850579 10.922440 10.391567 33 H 6.333903 7.881609 6.566541 8.808169 8.045371 34 H 5.318145 2.515622 4.196920 1.921160 3.215568 35 H 4.087516 3.972024 3.100809 3.090674 1.956564 36 H 8.744398 6.045341 8.151138 6.884812 8.286560 37 H 8.305308 6.143639 7.943164 7.128738 8.370953 38 H 1.094288 4.363325 2.168556 4.031468 2.877838 39 H 1.095292 3.511569 2.153136 3.243601 2.798191 40 H 4.236653 1.098975 2.864034 2.174512 2.828933 41 H 2.155374 2.985536 1.096261 3.236419 2.160757 42 H 3.315416 2.140339 2.804946 1.107163 2.161917 43 H 2.623507 3.332338 2.212802 2.186891 1.096979 44 H 3.639852 2.639847 3.431213 3.722001 4.326651 45 H 6.051811 4.616164 5.912878 5.674505 6.627708 26 27 28 29 30 26 C 0.000000 27 C 2.325980 0.000000 28 C 2.423868 2.376188 0.000000 29 C 2.789253 1.429853 1.361493 0.000000 30 H 6.732824 6.481868 4.784212 5.311431 0.000000 31 H 6.433544 6.035684 4.241942 4.699983 5.159318 32 H 11.424746 10.945145 9.169932 9.595288 5.054467 33 H 9.726207 9.911637 7.889799 8.689544 3.645819 34 H 2.663570 4.944347 4.293853 5.157994 8.019346 35 H 6.022702 8.064557 6.357332 7.656823 8.057361 36 H 3.799041 2.033061 4.406199 3.316572 8.133014 37 H 4.381517 2.069671 3.973852 2.634919 7.140279 38 H 6.645284 7.783165 5.501475 6.769542 6.130391 39 H 5.403631 6.306153 4.121968 5.292669 5.858148 40 H 2.696074 4.559642 3.185142 4.310608 5.711602 41 H 5.463330 6.872866 4.693432 6.039290 5.096364 42 H 3.342682 4.934293 3.440269 4.527643 7.036486 43 H 5.367960 7.093351 5.235176 6.509441 7.451748 44 H 3.378443 3.389229 1.080653 2.150402 4.050612 45 H 3.871606 2.208671 2.130142 1.082668 5.105735 31 32 33 34 35 31 H 0.000000 32 H 7.054384 0.000000 33 H 7.013551 3.584767 0.000000 34 H 7.422970 12.482640 10.288628 0.000000 35 H 7.816715 11.588029 8.850697 3.995338 0.000000 36 H 7.805507 12.540463 11.685729 6.295087 9.807362 37 H 6.716005 11.192495 10.731006 6.999090 10.073517 38 H 4.671344 8.472316 6.533294 5.929007 3.951383 39 H 3.422274 8.672053 7.169459 5.123676 4.513902 40 H 6.435541 10.348592 7.984132 2.517526 3.917791 41 H 5.658042 8.601585 5.965938 4.809514 3.054163 42 H 5.227455 10.885092 9.089515 2.514960 3.858176 43 H 6.022425 10.751572 8.553544 3.802356 2.132738 44 H 3.404149 8.213943 6.971792 4.823364 6.177608 45 H 4.344279 9.043893 8.531783 6.196729 8.468416 36 37 38 39 40 36 H 0.000000 37 H 1.736511 0.000000 38 H 9.795036 9.386747 0.000000 39 H 8.287818 7.847790 1.786958 0.000000 40 H 6.263766 6.521417 5.014804 4.446097 0.000000 41 H 8.832433 8.621524 2.490421 3.062262 3.155313 42 H 6.702019 6.837073 3.976903 2.799076 3.041828 43 H 8.939790 8.996894 2.620202 2.650579 3.875217 44 H 5.397996 4.750697 4.733960 3.426294 3.424433 45 H 3.704347 2.505085 7.133920 5.645834 5.226252 41 42 43 44 45 41 H 0.000000 42 H 3.812224 0.000000 43 H 2.860152 2.358692 0.000000 44 H 4.120015 3.525370 4.946829 0.000000 45 H 6.595985 5.324376 7.208953 2.505376 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.708376 0.811533 0.444973 2 15 0 -1.306427 -1.402744 1.835714 3 15 0 -5.075416 0.609302 -1.245939 4 8 0 -2.570930 -0.643718 1.129768 5 8 0 -4.318891 0.839032 0.188365 6 8 0 -0.551003 -1.935995 0.540203 7 8 0 -2.067395 0.535543 -0.998539 8 8 0 -0.311945 -0.224749 2.314566 9 8 0 -6.587257 0.885894 -0.812103 10 8 0 -4.960072 -0.986051 -1.437819 11 8 0 5.154884 -1.888097 -0.699675 12 8 0 3.277875 -3.480514 -1.790080 13 8 0 1.695003 -0.893162 -0.641512 14 8 0 -2.235056 1.963548 1.224702 15 8 0 -1.747331 -2.348808 2.872264 16 8 0 -4.580816 1.432395 -2.362430 17 8 0 5.407090 0.769734 -1.083249 18 7 0 3.908935 4.693389 0.707683 19 7 0 3.250690 0.819290 -0.322397 20 7 0 4.660233 2.746641 -0.222068 21 6 0 0.713086 -2.630774 0.671193 22 6 0 3.043685 -0.542302 -0.875312 23 6 0 1.548075 -2.315875 -0.557028 24 6 0 3.864425 -1.687565 -0.226711 25 6 0 2.973055 -2.927212 -0.525861 26 6 0 4.516059 1.438502 -0.550482 27 6 0 3.675882 3.397900 0.379595 28 6 0 2.251301 1.497332 0.311228 29 6 0 2.421800 2.790738 0.700705 30 1 0 -2.134700 1.307065 -1.590214 31 1 0 -0.560155 0.136863 3.181578 32 1 0 -6.850015 0.421694 0.000247 33 1 0 -4.672578 -1.200695 -2.340090 34 1 0 5.516567 -1.001163 -0.926808 35 1 0 3.553334 -4.399055 -1.676990 36 1 0 4.775069 5.108100 0.398033 37 1 0 3.172736 5.293326 1.041218 38 1 0 0.512177 -3.703705 0.748145 39 1 0 1.234689 -2.292776 1.573054 40 1 0 3.271244 -0.500959 -1.949675 41 1 0 1.040114 -2.677429 -1.458717 42 1 0 3.827290 -1.510075 0.865502 43 1 0 3.088680 -3.670297 0.272775 44 1 0 1.333309 0.950316 0.472091 45 1 0 1.629042 3.327325 1.206450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2000882 0.0744990 0.0645046 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3798.7320957608 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.26782184 A.U. after 13 cycles Convg = 0.7001D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005046556 RMS 0.000908608 Step number 17 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 8.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00366 0.00695 0.00937 0.01315 Eigenvalues --- 0.01705 0.02107 0.02463 0.02577 0.02594 Eigenvalues --- 0.02642 0.02705 0.02885 0.02906 0.03196 Eigenvalues --- 0.03245 0.03468 0.03761 0.04210 0.04787 Eigenvalues --- 0.04921 0.05283 0.05307 0.05322 0.05351 Eigenvalues --- 0.05372 0.05438 0.05460 0.05475 0.05526 Eigenvalues --- 0.05630 0.05689 0.05711 0.06070 0.06141 Eigenvalues --- 0.06940 0.07358 0.07889 0.08822 0.10641 Eigenvalues --- 0.11588 0.13439 0.13519 0.13802 0.13934 Eigenvalues --- 0.14029 0.14614 0.14756 0.14816 0.14934 Eigenvalues --- 0.15555 0.15991 0.16000 0.16003 0.16006 Eigenvalues --- 0.16009 0.16021 0.16076 0.16261 0.16443 Eigenvalues --- 0.16463 0.16725 0.17474 0.18575 0.19514 Eigenvalues --- 0.20644 0.21278 0.21394 0.21553 0.21833 Eigenvalues --- 0.21883 0.21985 0.22291 0.22467 0.22605 Eigenvalues --- 0.24475 0.24635 0.24963 0.24987 0.25076 Eigenvalues --- 0.25981 0.26919 0.27353 0.28095 0.30520 Eigenvalues --- 0.33805 0.33974 0.34222 0.34276 0.34353 Eigenvalues --- 0.34672 0.37034 0.38485 0.39670 0.40792 Eigenvalues --- 0.42729 0.46019 0.47240 0.48803 0.49112 Eigenvalues --- 0.50754 0.51138 0.52453 0.54328 0.57047 Eigenvalues --- 0.58660 0.60891 0.61066 0.61555 0.65532 Eigenvalues --- 0.67920 0.73122 0.77000 0.77120 0.77194 Eigenvalues --- 0.81003 0.92067 0.92593 0.93519 0.94687 Eigenvalues --- 0.96314 0.97442 0.98364 0.99793 1.00092 Eigenvalues --- 1.00299 1.01379 1.09591 1.429221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.461 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12229309 RMS(Int)= 0.00986831 Iteration 2 RMS(Cart)= 0.01148635 RMS(Int)= 0.00061241 Iteration 3 RMS(Cart)= 0.00040205 RMS(Int)= 0.00046493 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00046493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05037 -0.00078 0.00000 -0.00688 -0.00688 3.04349 R2 3.08226 0.00028 0.00000 -0.00273 -0.00273 3.07953 R3 3.02991 0.00006 0.00000 0.00168 0.00168 3.03159 R4 2.77677 0.00069 0.00000 0.00016 0.00016 2.77694 R5 3.08983 0.00002 0.00000 -0.00389 -0.00389 3.08594 R6 3.00779 -0.00030 0.00000 -0.00294 -0.00294 3.00486 R7 3.05059 0.00009 0.00000 0.00184 0.00184 3.05243 R8 2.77981 0.00027 0.00000 -0.00086 -0.00086 2.77894 R9 3.09496 -0.00021 0.00000 -0.00332 -0.00332 3.09165 R10 3.01788 -0.00006 0.00000 -0.00070 -0.00070 3.01717 R11 3.04432 -0.00006 0.00000 0.00069 0.00069 3.04501 R12 2.78288 0.00063 0.00000 0.00051 0.00051 2.78340 R13 2.73704 0.00018 0.00000 -0.00214 -0.00214 2.73490 R14 1.84174 0.00097 0.00000 -0.00016 -0.00016 1.84158 R15 1.83613 0.00093 0.00000 -0.00093 -0.00093 1.83520 R16 1.83648 0.00072 0.00000 -0.00080 -0.00080 1.83567 R17 1.83490 0.00102 0.00000 -0.00107 -0.00107 1.83383 R18 2.62474 -0.00238 0.00000 -0.00173 -0.00173 2.62301 R19 1.86026 -0.00066 0.00000 0.00066 0.00066 1.86092 R20 2.67068 0.00094 0.00000 0.00100 0.00100 2.67167 R21 1.82472 0.00011 0.00000 -0.00113 -0.00113 1.82359 R22 2.67028 -0.00054 0.00000 0.00436 0.00492 2.67519 R23 2.70755 0.00064 0.00000 0.00489 0.00451 2.71206 R24 2.33366 0.00297 0.00000 -0.00053 -0.00053 2.33313 R25 2.56352 0.00101 0.00000 0.00108 0.00108 2.56460 R26 1.90671 0.00068 0.00000 0.00020 0.00020 1.90691 R27 1.90212 0.00070 0.00000 0.00028 0.00028 1.90240 R28 2.80451 -0.00505 0.00000 0.00167 0.00167 2.80618 R29 2.69682 0.00019 0.00000 0.00365 0.00373 2.70055 R30 2.57724 -0.00144 0.00000 0.00260 0.00269 2.57994 R31 2.56326 0.00063 0.00000 0.00141 0.00139 2.56465 R32 2.50350 0.00076 0.00000 -0.00169 -0.00178 2.50172 R33 2.86896 0.00074 0.00000 0.00716 0.00716 2.87612 R34 2.06791 0.00008 0.00000 -0.00033 -0.00033 2.06758 R35 2.06980 -0.00015 0.00000 0.00009 0.00009 2.06989 R36 2.93116 -0.00208 0.00000 -0.00235 -0.00152 2.92964 R37 2.07676 -0.00034 0.00000 0.00169 0.00169 2.07845 R38 2.93076 -0.00135 0.00000 -0.01171 -0.01255 2.91822 R39 2.07163 -0.00037 0.00000 -0.00197 -0.00197 2.06966 R40 2.94018 -0.00086 0.00000 -0.01284 -0.01300 2.92719 R41 2.09223 0.00019 0.00000 0.00262 0.00262 2.09486 R42 2.07299 -0.00001 0.00000 -0.00111 -0.00111 2.07188 R43 2.70203 0.00111 0.00000 -0.00063 -0.00071 2.70132 R44 2.57285 -0.00100 0.00000 -0.00118 -0.00116 2.57169 R45 2.04214 0.00052 0.00000 -0.00235 -0.00235 2.03979 R46 2.04595 0.00050 0.00000 -0.00017 -0.00017 2.04578 A1 1.73759 0.00025 0.00000 0.00208 0.00208 1.73967 A2 1.76473 0.00012 0.00000 0.00137 0.00136 1.76609 A3 2.04234 0.00005 0.00000 -0.00213 -0.00214 2.04020 A4 1.82968 0.00027 0.00000 -0.00065 -0.00065 1.82903 A5 1.96961 -0.00015 0.00000 0.00277 0.00277 1.97238 A6 2.07592 -0.00040 0.00000 -0.00274 -0.00274 2.07318 A7 1.74280 0.00017 0.00000 -0.00223 -0.00223 1.74056 A8 1.83978 -0.00016 0.00000 -0.00438 -0.00438 1.83540 A9 1.95087 0.00007 0.00000 0.00300 0.00300 1.95388 A10 1.76556 0.00031 0.00000 0.00124 0.00124 1.76680 A11 2.09477 -0.00028 0.00000 0.00026 0.00026 2.09504 A12 2.03190 -0.00007 0.00000 0.00095 0.00095 2.03285 A13 1.74679 0.00036 0.00000 0.00269 0.00270 1.74949 A14 1.78252 0.00000 0.00000 0.00417 0.00417 1.78669 A15 2.01576 -0.00017 0.00000 -0.00505 -0.00505 2.01071 A16 1.84591 -0.00007 0.00000 -0.00441 -0.00441 1.84149 A17 2.01209 -0.00011 0.00000 0.00296 0.00296 2.01505 A18 2.02545 0.00004 0.00000 0.00000 0.00001 2.02546 A19 2.30168 -0.00044 0.00000 0.00346 0.00346 2.30513 A20 2.20373 0.00002 0.00000 -0.00277 -0.00277 2.20097 A21 2.09593 -0.00001 0.00000 0.00743 0.00743 2.10335 A22 1.96351 -0.00014 0.00000 -0.00170 -0.00170 1.96181 A23 1.95940 0.00002 0.00000 0.00044 0.00044 1.95984 A24 1.98265 0.00035 0.00000 -0.00050 -0.00050 1.98215 A25 1.92921 0.00037 0.00000 0.00087 0.00087 1.93008 A26 1.86486 -0.00493 0.00000 0.00791 0.00791 1.87277 A27 1.90624 -0.00012 0.00000 0.00507 0.00507 1.91131 A28 1.93284 -0.00112 0.00000 0.01226 0.00893 1.94178 A29 2.05530 0.00003 0.00000 -0.00263 -0.00282 2.05247 A30 2.12197 -0.00011 0.00000 -0.00315 -0.00335 2.11862 A31 2.07666 -0.00002 0.00000 -0.00256 -0.00276 2.07390 A32 2.05129 -0.00173 0.00000 0.00245 0.00158 2.05287 A33 2.12588 -0.00040 0.00000 -0.00318 -0.00403 2.12185 A34 2.10398 0.00212 0.00000 -0.00350 -0.00399 2.09999 A35 2.10027 -0.00043 0.00000 0.00121 0.00117 2.10144 A36 1.88320 0.00019 0.00000 -0.00519 -0.00518 1.87802 A37 1.89279 -0.00025 0.00000 -0.00264 -0.00263 1.89015 A38 1.91991 -0.00001 0.00000 0.00111 0.00112 1.92103 A39 1.94039 -0.00026 0.00000 0.00271 0.00270 1.94309 A40 1.91793 0.00037 0.00000 0.00535 0.00535 1.92328 A41 1.90933 -0.00004 0.00000 -0.00147 -0.00148 1.90784 A42 1.87475 -0.00076 0.00000 0.00083 0.00125 1.87599 A43 1.82607 0.00141 0.00000 -0.00319 -0.00387 1.82220 A44 1.94843 -0.00002 0.00000 -0.00742 -0.00745 1.94099 A45 2.03512 -0.00238 0.00000 0.00819 0.00870 2.04382 A46 1.87635 0.00022 0.00000 0.00366 0.00356 1.87991 A47 1.90392 0.00152 0.00000 -0.00290 -0.00312 1.90081 A48 1.88606 0.00140 0.00000 0.00685 0.00764 1.89370 A49 1.87379 -0.00079 0.00000 -0.01358 -0.01579 1.85800 A50 1.90340 -0.00044 0.00000 -0.00939 -0.00865 1.89475 A51 1.99031 -0.00129 0.00000 0.00394 0.00476 1.99507 A52 1.92002 0.00014 0.00000 -0.00279 -0.00339 1.91662 A53 1.88837 0.00097 0.00000 0.01389 0.01430 1.90267 A54 2.04409 -0.00092 0.00000 0.01903 0.01944 2.06353 A55 1.93026 0.00219 0.00000 -0.00513 -0.00421 1.92605 A56 1.97168 -0.00132 0.00000 -0.00349 -0.00392 1.96775 A57 1.77700 -0.00148 0.00000 -0.01250 -0.01406 1.76294 A58 1.85084 0.00137 0.00000 0.00252 0.00279 1.85363 A59 1.87359 0.00022 0.00000 -0.00239 -0.00226 1.87133 A60 1.91190 -0.00101 0.00000 -0.01973 -0.01880 1.89309 A61 1.93945 0.00018 0.00000 -0.00552 -0.00510 1.93435 A62 1.94262 0.00041 0.00000 0.00879 0.00826 1.95088 A63 1.78871 0.00127 0.00000 -0.00359 -0.00661 1.78210 A64 1.95896 -0.00024 0.00000 0.01158 0.01233 1.97129 A65 1.91702 -0.00056 0.00000 0.00727 0.00833 1.92535 A66 2.06432 0.00026 0.00000 0.00410 0.00402 2.06835 A67 2.15320 0.00110 0.00000 -0.00603 -0.00611 2.14709 A68 2.06463 -0.00127 0.00000 0.00149 0.00161 2.06624 A69 2.03941 -0.00007 0.00000 0.00049 0.00053 2.03995 A70 2.09657 -0.00038 0.00000 -0.00026 -0.00021 2.09635 A71 2.14710 0.00045 0.00000 -0.00024 -0.00033 2.14677 A72 2.10999 -0.00056 0.00000 0.00261 0.00272 2.11270 A73 2.02638 0.00024 0.00000 -0.00060 -0.00077 2.02561 A74 2.14679 0.00032 0.00000 -0.00186 -0.00202 2.14478 A75 2.03643 -0.00021 0.00000 0.00056 0.00057 2.03700 A76 2.13728 0.00054 0.00000 0.00114 0.00113 2.13841 A77 2.10920 -0.00032 0.00000 -0.00160 -0.00161 2.10759 D1 -3.01689 0.00005 0.00000 0.00098 0.00098 -3.01592 D2 1.39329 -0.00033 0.00000 0.00079 0.00079 1.39408 D3 -0.89000 0.00006 0.00000 0.00476 0.00476 -0.88524 D4 -1.80717 -0.00008 0.00000 -0.04277 -0.04277 -1.84994 D5 0.01295 0.00019 0.00000 -0.04082 -0.04082 -0.02787 D6 2.29770 -0.00023 0.00000 -0.04292 -0.04292 2.25478 D7 3.05760 -0.00042 0.00000 -0.02988 -0.02988 3.02772 D8 1.25777 -0.00079 0.00000 -0.03237 -0.03237 1.22540 D9 -0.96340 -0.00052 0.00000 -0.03351 -0.03351 -0.99690 D10 -1.41049 -0.00073 0.00000 -0.05850 -0.05850 -1.46899 D11 0.41469 -0.00039 0.00000 -0.05901 -0.05900 0.35569 D12 2.63793 -0.00054 0.00000 -0.05897 -0.05898 2.57895 D13 3.08026 -0.00025 0.00000 0.00486 0.00486 3.08512 D14 1.19511 -0.00020 0.00000 0.00974 0.00974 1.20485 D15 -1.06729 -0.00018 0.00000 0.00711 0.00711 -1.06018 D16 1.47453 -0.00025 0.00000 0.00642 0.00642 1.48095 D17 -3.00030 -0.00001 0.00000 0.00326 0.00326 -2.99704 D18 -0.69872 -0.00016 0.00000 0.00533 0.00533 -0.69339 D19 -3.06269 0.00097 0.00000 0.05171 0.05172 -3.01097 D20 1.32350 0.00094 0.00000 0.05451 0.05451 1.37801 D21 -0.89096 0.00100 0.00000 0.05451 0.05451 -0.83645 D22 -0.82795 -0.00015 0.00000 -0.00904 -0.00903 -0.83699 D23 1.01829 -0.00004 0.00000 -0.00481 -0.00481 1.01348 D24 -3.00221 -0.00013 0.00000 -0.00630 -0.00630 -3.00852 D25 -2.33619 0.00050 0.00000 0.03455 0.03455 -2.30164 D26 2.12687 0.00013 0.00000 0.03150 0.03150 2.15837 D27 -0.12800 0.00031 0.00000 0.03130 0.03130 -0.09670 D28 -2.57779 -0.00005 0.00000 0.02565 0.02566 -2.55213 D29 1.60183 0.00030 0.00000 0.02691 0.02690 1.62873 D30 -0.48566 0.00050 0.00000 0.02964 0.02965 -0.45601 D31 0.60753 0.00104 0.00000 -0.08306 -0.08246 0.52506 D32 2.63190 0.00014 0.00000 -0.09055 -0.09114 2.54076 D33 -1.55082 0.00108 0.00000 -0.09965 -0.09965 -1.65047 D34 -2.20785 -0.00142 0.00000 -0.28159 -0.28280 -2.49065 D35 2.11143 -0.00247 0.00000 -0.26312 -0.26185 1.84958 D36 -0.03114 -0.00217 0.00000 -0.27478 -0.27484 -0.30598 D37 -2.67607 0.00148 0.00000 0.06045 0.06076 -2.61531 D38 -0.50252 -0.00094 0.00000 0.06873 0.06948 -0.43304 D39 1.55427 0.00168 0.00000 0.05967 0.05986 1.61413 D40 2.31228 -0.00128 0.00000 -0.12793 -0.12780 2.18448 D41 0.15812 -0.00008 0.00000 -0.12861 -0.12856 0.02956 D42 -1.88407 -0.00055 0.00000 -0.13265 -0.13241 -2.01648 D43 0.10069 0.00010 0.00000 0.01026 0.01024 0.11093 D44 -3.05598 0.00038 0.00000 0.00975 0.00972 -3.04626 D45 2.98204 -0.00032 0.00000 -0.02645 -0.02643 2.95561 D46 -0.17464 -0.00004 0.00000 -0.02697 -0.02694 -0.20158 D47 -3.04441 0.00097 0.00000 0.01042 0.01031 -3.03409 D48 1.19777 0.00117 0.00000 0.00892 0.00903 1.20680 D49 -0.94521 0.00065 0.00000 0.00410 0.00414 -0.94108 D50 0.02893 0.00097 0.00000 -0.06044 -0.06057 -0.03165 D51 -2.01208 0.00117 0.00000 -0.06194 -0.06185 -2.07394 D52 2.12812 0.00066 0.00000 -0.06676 -0.06675 2.06137 D53 -0.11365 -0.00064 0.00000 -0.02851 -0.02854 -0.14219 D54 2.98080 0.00141 0.00000 -0.03848 -0.03856 2.94224 D55 3.09530 -0.00055 0.00000 0.04142 0.04142 3.13672 D56 -0.09343 0.00151 0.00000 0.03144 0.03140 -0.06203 D57 -3.03364 -0.00070 0.00000 0.04772 0.04758 -2.98606 D58 0.10061 -0.00026 0.00000 0.06918 0.06907 0.16968 D59 0.03766 -0.00085 0.00000 -0.02503 -0.02498 0.01268 D60 -3.11127 -0.00040 0.00000 -0.00356 -0.00349 -3.11476 D61 -3.11103 0.00090 0.00000 -0.02853 -0.02856 -3.13959 D62 0.08027 -0.00124 0.00000 -0.01831 -0.01836 0.06192 D63 3.11193 0.00044 0.00000 -0.00097 -0.00095 3.11097 D64 -0.01411 0.00016 0.00000 -0.00043 -0.00043 -0.01453 D65 1.00178 0.00071 0.00000 -0.01509 -0.01418 0.98759 D66 3.08363 -0.00011 0.00000 -0.02499 -0.02582 3.05782 D67 -1.07453 0.00034 0.00000 -0.00622 -0.00631 -1.08084 D68 3.07523 0.00037 0.00000 -0.01995 -0.01904 3.05619 D69 -1.12610 -0.00046 0.00000 -0.02984 -0.03067 -1.15677 D70 0.99892 -0.00001 0.00000 -0.01108 -0.01117 0.98775 D71 -1.09160 0.00040 0.00000 -0.01642 -0.01550 -1.10710 D72 0.99025 -0.00043 0.00000 -0.02631 -0.02713 0.96312 D73 3.11527 0.00002 0.00000 -0.00755 -0.00762 3.10765 D74 2.73837 0.00216 0.00000 0.01224 0.01177 2.75014 D75 0.63135 0.00099 0.00000 0.01723 0.01671 0.64806 D76 -1.32616 0.00086 0.00000 0.02393 0.02377 -1.30239 D77 -1.47718 0.00085 0.00000 0.01567 0.01553 -1.46166 D78 2.69898 -0.00032 0.00000 0.02065 0.02046 2.71944 D79 0.74147 -0.00044 0.00000 0.02736 0.02753 0.76900 D80 0.65141 0.00066 0.00000 0.02409 0.02406 0.67547 D81 -1.45561 -0.00051 0.00000 0.02908 0.02900 -1.42661 D82 2.87007 -0.00064 0.00000 0.03579 0.03606 2.90613 D83 -1.81111 0.00014 0.00000 0.15054 0.15060 -1.66051 D84 0.24926 0.00056 0.00000 0.13365 0.13347 0.38273 D85 2.30488 0.00052 0.00000 0.14552 0.14520 2.45008 D86 2.38329 -0.00028 0.00000 0.14891 0.14904 2.53233 D87 -1.83952 0.00014 0.00000 0.13202 0.13191 -1.70761 D88 0.21609 0.00011 0.00000 0.14389 0.14364 0.35974 D89 0.24090 -0.00030 0.00000 0.13953 0.13936 0.38026 D90 2.30127 0.00013 0.00000 0.12264 0.12223 2.42350 D91 -1.92630 0.00009 0.00000 0.13451 0.13396 -1.79234 D92 -0.66285 -0.00034 0.00000 -0.13220 -0.13235 -0.79520 D93 -2.70360 0.00006 0.00000 -0.10489 -0.10492 -2.80852 D94 1.49441 -0.00009 0.00000 -0.11969 -0.11945 1.37496 D95 1.52189 -0.00119 0.00000 -0.11984 -0.11996 1.40192 D96 -0.51886 -0.00078 0.00000 -0.09253 -0.09253 -0.61139 D97 -2.60404 -0.00093 0.00000 -0.10733 -0.10706 -2.71110 D98 -2.82097 -0.00022 0.00000 -0.12309 -0.12343 -2.94440 D99 1.42147 0.00018 0.00000 -0.09578 -0.09600 1.32547 D100 -0.66371 0.00003 0.00000 -0.11058 -0.11053 -0.77424 D101 3.11534 0.00018 0.00000 0.00785 0.00787 3.12320 D102 -0.00095 -0.00015 0.00000 0.00343 0.00343 0.00248 D103 -0.04231 0.00048 0.00000 0.00730 0.00733 -0.03498 D104 3.12459 0.00014 0.00000 0.00289 0.00290 3.12749 D105 0.02827 -0.00008 0.00000 0.00584 0.00583 0.03409 D106 -3.13819 0.00026 0.00000 0.01021 0.01022 -3.12798 D107 -3.10546 -0.00056 0.00000 -0.01716 -0.01718 -3.12264 D108 0.01126 -0.00022 0.00000 -0.01278 -0.01278 -0.00152 Item Value Threshold Converged? Maximum Force 0.005047 0.002500 NO RMS Force 0.000909 0.001667 YES Maximum Displacement 0.528165 0.010000 NO RMS Displacement 0.124498 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.964004 0.000000 3 P 2.911082 5.286636 0.000000 4 O 1.610545 1.633009 3.691730 0.000000 5 O 1.629615 4.097117 1.636029 2.476235 0.000000 6 O 3.519973 1.590101 5.505424 2.464258 4.693490 7 O 1.604247 3.517431 3.012374 2.483996 2.562124 8 O 3.192434 1.615274 5.993602 2.579828 4.653598 9 O 4.074219 6.369172 1.596619 4.748448 2.480796 10 O 3.474076 4.997546 1.611348 3.589726 2.530315 11 O 8.354757 6.819592 10.536705 7.940720 9.858722 12 O 7.665725 6.207559 9.268635 7.103379 8.915043 13 O 4.857693 3.908400 6.930324 4.603609 6.302190 14 O 1.469491 3.539666 3.984068 2.625725 2.585945 15 O 4.085084 1.470553 6.103546 2.573802 4.889078 16 O 3.398450 6.014784 1.472910 4.520688 2.626495 17 O 8.193345 7.465597 10.466421 8.278944 9.758305 18 N 7.450847 7.866172 9.827616 8.167399 8.879338 19 N 5.916065 5.338817 8.297080 6.034481 7.498326 20 N 7.500407 7.335690 9.897406 7.912352 9.054063 21 C 4.884490 2.638148 6.916249 3.862206 6.132205 22 C 6.037722 5.109639 8.190581 5.899860 7.543714 23 C 5.396618 3.828255 7.263576 4.740740 6.695827 24 C 7.011375 5.443092 9.236056 6.554496 8.510663 25 C 6.877159 5.109261 8.802605 6.200828 8.222442 26 C 7.216667 6.711030 9.579654 7.422033 8.794458 27 C 6.692479 6.847831 9.131741 7.260638 8.207624 28 C 4.846843 4.660101 7.361765 5.154958 6.442791 29 C 5.281774 5.518956 7.802929 5.848444 6.816248 30 H 2.171403 4.451624 2.993437 3.372279 2.837917 31 H 3.510873 2.177670 6.331373 2.974749 4.849960 32 H 4.194772 6.170396 2.175572 4.600212 2.577629 33 H 3.964205 5.411966 2.153543 4.129859 3.258997 34 H 8.497305 7.234623 10.710120 8.258763 10.033853 35 H 8.517652 6.869304 10.095933 7.853227 9.743934 36 H 8.423269 8.787229 10.751893 9.130948 9.850215 37 H 7.166413 7.873199 9.471314 8.015553 8.502073 38 H 5.576037 3.141754 7.347443 4.358170 6.648088 39 H 5.172677 2.706200 7.512351 4.172787 6.534740 40 H 6.616497 5.976268 8.505295 6.606284 8.044045 41 H 5.482823 4.234606 6.932270 4.868803 6.603689 42 H 6.814538 4.989233 9.252565 6.259348 8.352911 43 H 7.387737 5.240877 9.350793 6.506335 8.696630 44 H 3.883643 3.646507 6.442978 4.091883 5.493425 45 H 4.786865 5.399361 7.310885 5.523029 6.240234 6 7 8 9 10 6 O 0.000000 7 O 3.318940 0.000000 8 O 2.477486 3.774427 0.000000 9 O 6.821106 4.529993 7.109897 0.000000 10 O 4.974979 3.329697 6.064625 2.553728 0.000000 11 O 5.768044 7.627266 6.275016 12.051476 10.207977 12 O 4.751361 6.683072 6.298153 10.797585 8.614356 13 O 2.742239 4.029496 3.605402 8.449847 6.691280 14 O 4.344141 2.646373 3.102045 4.901967 4.841566 15 O 2.651768 4.847042 2.624776 6.944779 5.655054 16 O 5.996233 2.956918 6.477405 2.596169 2.617342 17 O 6.671543 7.460257 6.471042 11.967513 10.542166 18 N 7.864073 7.271004 6.396539 11.016127 10.565713 19 N 4.679987 5.292227 4.321501 9.763503 8.429566 20 N 6.937556 7.009315 6.032171 11.278942 10.309928 21 C 1.447245 4.563807 3.101280 8.256969 6.315203 22 C 4.070630 5.217457 4.503113 9.718201 8.046369 23 C 2.396489 4.644766 3.996582 8.742495 6.711930 24 C 4.403078 6.349673 4.946419 10.728234 8.913989 25 C 3.806383 6.134853 5.091519 10.286522 8.227332 26 C 6.090140 6.591976 5.585124 11.036752 9.786847 27 C 6.686459 6.382142 5.447401 10.424831 9.703853 28 C 4.328065 4.434379 3.470173 8.752690 7.679629 29 C 5.462707 5.069395 4.141371 9.084765 8.364979 30 H 4.239960 0.974521 4.534820 4.486527 3.626200 31 H 3.357515 4.399128 0.971145 7.286173 6.529534 32 H 6.776608 4.892135 7.010447 0.971397 2.752779 33 H 5.104919 3.410438 6.453024 3.225482 0.970422 34 H 6.245308 7.737523 6.522271 12.236190 10.513186 35 H 5.440437 7.579177 7.013844 11.603156 9.357675 36 H 8.708291 8.168756 7.323029 11.958255 11.478658 37 H 8.021017 7.116995 6.403436 10.563244 10.338466 38 H 2.070234 5.296768 3.929205 8.616313 6.534645 39 H 2.093352 5.076795 2.713212 8.801409 7.063122 40 H 4.804817 5.579465 5.471474 10.074625 8.347043 41 H 2.657055 4.522703 4.682074 8.431311 6.231958 42 H 4.223760 6.404315 4.343708 10.674190 8.982921 43 H 4.067885 6.812056 5.333818 10.770677 8.678620 44 H 3.342159 3.518710 2.599145 7.836526 6.685233 45 H 5.605528 4.822084 3.997167 8.477271 8.034248 11 12 13 14 15 11 O 0.000000 12 O 2.730491 0.000000 13 O 3.608918 3.126777 0.000000 14 O 8.522107 8.293778 5.262148 0.000000 15 O 7.616018 7.003286 5.117338 4.603229 0.000000 16 O 10.411069 9.191945 6.847164 4.270294 7.056758 17 O 2.727714 4.758242 4.104329 7.997258 8.542388 18 N 6.889588 8.477392 6.158859 6.511069 9.014436 19 N 3.347371 4.450437 2.339344 5.741504 6.533713 20 N 4.721582 6.486841 4.716576 6.936648 8.496286 21 C 4.620831 3.691867 2.400486 5.535819 3.315663 22 C 2.523076 2.982957 1.415651 6.214014 6.248722 23 C 3.638199 2.401373 1.435160 6.037327 4.756337 24 C 1.388037 2.440431 2.345085 7.227229 6.295419 25 C 2.412833 1.413789 2.387472 7.392978 5.846399 26 C 3.418664 5.146587 3.666844 6.897368 7.853758 27 C 5.635635 7.130681 4.835453 5.947402 8.032153 28 C 4.605304 5.401617 2.632119 4.482154 5.929595 29 C 5.637737 6.702996 3.984867 4.559351 6.745847 30 H 8.069011 7.187542 4.541729 2.900061 5.789302 31 H 6.981057 7.196365 4.524611 3.113819 2.772392 32 H 12.226909 10.986341 8.662080 5.015642 6.550435 33 H 10.003457 8.254482 6.543401 5.353346 6.175919 34 H 0.984757 3.410013 3.837924 8.545103 8.138864 35 H 2.950029 0.965002 4.028065 9.161932 7.523828 36 H 7.133341 8.895373 6.824047 7.509431 9.928916 37 H 7.695972 9.113661 6.573967 6.101312 9.017942 38 H 5.120085 3.865146 3.361157 6.356283 3.406401 39 H 4.390254 4.129704 2.684411 5.556151 3.238310 40 H 2.676317 2.835358 2.083370 6.866441 7.163708 41 H 4.337811 2.410209 2.063943 6.333743 5.167477 42 H 2.084539 3.357870 2.670446 6.902992 5.712006 43 H 2.837228 2.085908 3.272715 7.913759 5.710382 44 H 4.928231 5.243782 2.184108 3.700056 4.979854 45 H 6.620755 7.515787 4.601363 3.836936 6.600963 16 17 18 19 20 16 O 0.000000 17 O 10.071994 0.000000 18 N 9.339185 4.562957 0.000000 19 N 8.018556 2.291456 4.066977 0.000000 20 N 9.442594 2.278669 2.284516 2.393371 0.000000 21 C 7.319780 5.983507 7.916023 4.320908 6.647259 22 C 7.978154 2.721911 5.537898 1.484966 3.724127 23 C 7.376731 4.988384 7.497093 3.570113 5.952450 24 C 9.191923 3.040448 6.487047 2.589629 4.531051 25 C 8.867887 4.459181 7.792041 3.753660 5.931139 26 C 9.195661 1.234638 3.543275 1.429071 1.357153 27 C 8.698558 3.468288 1.357129 2.710022 1.323854 28 C 7.122093 3.529025 3.622069 1.365243 2.764537 29 C 7.479929 4.022757 2.414903 2.373270 2.420208 30 H 2.483274 7.626309 7.135177 5.539455 7.026343 31 H 6.896436 7.052664 6.495702 4.959773 6.402450 32 H 3.429735 12.276880 11.363477 10.034290 11.614451 33 H 2.634413 10.361733 10.647779 8.349177 10.258714 34 H 10.473467 1.821235 6.204088 2.998124 3.964302 35 H 10.069092 5.293433 9.237039 5.241006 7.176668 36 H 10.203292 4.620773 1.009092 4.611473 2.442701 37 H 8.980133 5.468627 1.006708 4.680405 3.205908 38 H 7.870647 6.826651 8.988679 5.332437 7.660024 39 H 7.935786 5.670414 7.444628 4.053983 6.226244 40 H 8.134510 2.653424 5.849581 2.099661 3.925700 41 H 6.998351 5.675728 8.209917 4.324487 6.683604 42 H 9.334091 3.425336 6.291921 2.700088 4.535766 43 H 9.560420 5.190636 8.507894 4.570098 6.677026 44 H 6.334129 4.368513 4.547583 2.079366 3.842071 45 H 7.028614 5.105215 2.704994 3.356621 3.399911 21 22 23 24 25 21 C 0.000000 22 C 3.453757 0.000000 23 C 1.521976 2.353049 0.000000 24 C 3.319501 1.550301 2.405721 0.000000 25 C 2.576080 2.391649 1.544254 1.549000 0.000000 26 C 5.620522 2.493005 4.790071 3.226111 4.627398 27 C 6.649621 4.183043 6.162826 5.159725 6.440614 28 C 4.365236 2.488369 3.963004 3.640164 4.572675 29 C 5.625189 3.737169 5.319734 4.833272 5.891745 30 H 5.410812 5.587383 5.315106 6.860642 6.747783 31 H 3.958641 5.314018 4.929558 5.701984 5.943523 32 H 8.211192 9.968475 8.855198 10.874388 10.393312 33 H 6.348746 7.866048 6.544725 8.766660 8.021434 34 H 5.238744 2.521082 4.196838 1.925990 3.189472 35 H 4.265494 3.813375 3.169251 2.979603 1.959929 36 H 8.663975 6.043453 8.146024 6.917905 8.296311 37 H 8.241034 6.138830 7.931683 7.168489 8.387303 38 H 1.094114 4.341996 2.173692 3.957617 2.897703 39 H 1.095340 3.439618 2.160378 3.108352 2.795662 40 H 4.240783 1.099869 2.899325 2.172155 2.791238 41 H 2.155457 3.045628 1.095219 3.268478 2.164795 42 H 3.129017 2.142791 2.732944 1.108550 2.155210 43 H 2.659430 3.342228 2.215171 2.186480 1.096392 44 H 3.605780 2.640241 3.416155 3.746715 4.341071 45 H 6.002374 4.612532 5.895728 5.715197 6.650066 26 27 28 29 30 26 C 0.000000 27 C 2.326586 0.000000 28 C 2.424055 2.375761 0.000000 29 C 2.789458 1.429475 1.360877 0.000000 30 H 6.730027 6.350168 4.653627 5.116652 0.000000 31 H 6.112286 5.699499 4.013077 4.424335 5.102983 32 H 11.344122 10.752987 9.013003 9.373909 5.016211 33 H 9.678691 9.741494 7.711809 8.461789 3.606146 34 H 2.709041 5.005463 4.338930 5.215958 8.078308 35 H 5.820987 7.898561 6.247781 7.534827 8.113495 36 H 3.798289 2.031975 4.404683 3.315268 8.003349 37 H 4.380214 2.068430 3.972172 2.634022 6.918956 38 H 6.579613 7.716920 5.452255 6.713758 6.180694 39 H 5.266771 6.217173 4.079897 5.249219 5.906008 40 H 2.701726 4.541104 3.165773 4.284902 5.817494 41 H 5.525763 6.886349 4.679309 6.020621 5.151175 42 H 3.386130 5.013714 3.500598 4.608363 6.988386 43 H 5.397307 7.177726 5.327227 6.615523 7.512298 44 H 3.378110 3.387068 1.079409 2.147631 3.888627 45 H 3.871778 2.208921 2.128557 1.082580 4.818315 31 32 33 34 35 31 H 0.000000 32 H 7.111813 0.000000 33 H 7.023664 3.587155 0.000000 34 H 7.195018 12.466652 10.299916 0.000000 35 H 7.882993 11.756288 8.993668 3.733023 0.000000 36 H 7.439412 12.330417 11.519627 6.355892 9.610589 37 H 6.410278 10.915339 10.476294 7.062829 9.913864 38 H 4.699687 8.496360 6.557364 5.864567 4.240205 39 H 3.443361 8.713978 7.189656 4.978171 4.643445 40 H 6.308044 10.408498 8.046604 2.511893 3.676969 41 H 5.641456 8.591283 5.935899 4.881842 3.174681 42 H 4.987202 10.742368 8.954721 2.555804 3.808447 43 H 6.110271 10.786811 8.534583 3.755277 2.165536 44 H 3.274402 8.052980 6.759644 4.859245 6.115023 45 H 4.112500 8.751680 8.225386 6.256540 8.370037 36 37 38 39 40 36 H 0.000000 37 H 1.735315 0.000000 38 H 9.722172 9.324844 0.000000 39 H 8.183518 7.792800 1.785916 0.000000 40 H 6.244097 6.488861 5.037463 4.401373 0.000000 41 H 8.855531 8.608540 2.488714 3.065096 3.266914 42 H 6.783659 6.930184 3.799744 2.564315 3.046482 43 H 9.016879 9.103600 2.643092 2.723933 3.843494 44 H 5.394922 4.747319 4.698047 3.439399 3.408486 45 H 3.704368 2.506328 7.082374 5.638058 5.194584 41 42 43 44 45 41 H 0.000000 42 H 3.770698 0.000000 43 H 2.823668 2.391502 0.000000 44 H 4.074792 3.567596 5.049337 0.000000 45 H 6.550402 5.409645 7.333558 2.500697 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.687202 0.776125 0.446028 2 15 0 -1.182180 -1.348823 1.861946 3 15 0 -5.063480 0.502605 -1.213155 4 8 0 -2.481770 -0.653275 1.159098 5 8 0 -4.299826 0.737476 0.214521 6 8 0 -0.475062 -1.958838 0.574978 7 8 0 -2.058473 0.494507 -1.002765 8 8 0 -0.188624 -0.125685 2.216757 9 8 0 -6.573713 0.781197 -0.776375 10 8 0 -4.957339 -1.094017 -1.402823 11 8 0 5.185296 -1.846048 -0.528631 12 8 0 3.346073 -3.335066 -1.890861 13 8 0 1.699725 -0.936125 -0.745716 14 8 0 -2.242291 1.961296 1.192237 15 8 0 -1.564935 -2.227237 2.977479 16 8 0 -4.566865 1.321372 -2.332287 17 8 0 5.392877 0.846915 -0.909788 18 7 0 3.604602 4.764211 0.599331 19 7 0 3.178976 0.825216 -0.319073 20 7 0 4.504492 2.812887 -0.176261 21 6 0 0.798340 -2.637167 0.688262 22 6 0 3.053188 -0.543699 -0.880651 23 6 0 1.583674 -2.357541 -0.585108 24 6 0 3.853390 -1.671138 -0.179230 25 6 0 3.023343 -2.916149 -0.579696 26 6 0 4.435966 1.488905 -0.466500 27 6 0 3.446089 3.450170 0.299388 28 6 0 2.097763 1.498185 0.172845 29 6 0 2.186109 2.811501 0.518364 30 1 0 -2.190455 1.240106 -1.616241 31 1 0 -0.404027 0.288756 3.068206 32 1 0 -6.836076 0.314341 0.034071 33 1 0 -4.646295 -1.311592 -2.295925 34 1 0 5.537268 -0.964736 -0.791594 35 1 0 3.880148 -4.137786 -1.850447 36 1 0 4.481664 5.197663 0.352049 37 1 0 2.815800 5.352136 0.812868 38 1 0 0.607643 -3.707486 0.811298 39 1 0 1.346519 -2.264323 1.560190 40 1 0 3.351301 -0.500111 -1.938451 41 1 0 1.046708 -2.763324 -1.449117 42 1 0 3.712386 -1.519122 0.909757 43 1 0 3.166965 -3.720598 0.151270 44 1 0 1.190052 0.923882 0.279436 45 1 0 1.329077 3.337214 0.919739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2021696 0.0761589 0.0658115 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3816.6980467469 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.27028233 A.U. after 12 cycles Convg = 0.9970D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007498351 RMS 0.001531865 Step number 18 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 8.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00344 0.00561 0.00912 0.01064 Eigenvalues --- 0.01681 0.02142 0.02395 0.02583 0.02618 Eigenvalues --- 0.02667 0.02742 0.02894 0.02899 0.03240 Eigenvalues --- 0.03243 0.03516 0.03864 0.04143 0.04545 Eigenvalues --- 0.04817 0.05285 0.05316 0.05339 0.05354 Eigenvalues --- 0.05372 0.05439 0.05459 0.05493 0.05526 Eigenvalues --- 0.05634 0.05675 0.05854 0.06077 0.06239 Eigenvalues --- 0.07089 0.07414 0.07934 0.08772 0.10441 Eigenvalues --- 0.11586 0.13441 0.13533 0.13809 0.13953 Eigenvalues --- 0.14022 0.14608 0.14680 0.14751 0.14926 Eigenvalues --- 0.15542 0.15985 0.16000 0.16002 0.16008 Eigenvalues --- 0.16009 0.16044 0.16232 0.16254 0.16368 Eigenvalues --- 0.16591 0.17016 0.17542 0.18490 0.19260 Eigenvalues --- 0.20568 0.21270 0.21411 0.21468 0.21718 Eigenvalues --- 0.21883 0.21966 0.22316 0.22484 0.22573 Eigenvalues --- 0.24522 0.24642 0.24953 0.25014 0.25049 Eigenvalues --- 0.25667 0.26729 0.27204 0.28221 0.29533 Eigenvalues --- 0.33812 0.33976 0.34258 0.34289 0.34366 Eigenvalues --- 0.34733 0.37030 0.38513 0.39738 0.40868 Eigenvalues --- 0.42693 0.46672 0.47430 0.48858 0.49091 Eigenvalues --- 0.50559 0.51279 0.52770 0.54255 0.56442 Eigenvalues --- 0.58764 0.60928 0.61066 0.61549 0.65271 Eigenvalues --- 0.67912 0.72974 0.77000 0.77113 0.77194 Eigenvalues --- 0.80340 0.92078 0.92652 0.93486 0.94624 Eigenvalues --- 0.96067 0.97467 0.98365 0.99841 1.00090 Eigenvalues --- 1.00353 1.01555 1.35586 1.461661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.747 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.57238 -0.57238 Cosine: 0.747 > 0.500 Length: 1.466 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.11818520 RMS(Int)= 0.02538586 Iteration 2 RMS(Cart)= 0.02363620 RMS(Int)= 0.00320997 Iteration 3 RMS(Cart)= 0.00313732 RMS(Int)= 0.00058108 Iteration 4 RMS(Cart)= 0.00004671 RMS(Int)= 0.00057907 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057907 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04349 0.00090 -0.00111 -0.00957 -0.01068 3.03281 R2 3.07953 0.00141 -0.00044 -0.00373 -0.00417 3.07536 R3 3.03159 -0.00051 0.00027 0.00177 0.00204 3.03363 R4 2.77694 0.00104 0.00003 0.00051 0.00054 2.77747 R5 3.08594 0.00147 -0.00063 -0.00543 -0.00606 3.07988 R6 3.00486 0.00053 -0.00047 -0.00398 -0.00445 3.00040 R7 3.05243 -0.00068 0.00030 0.00254 0.00283 3.05526 R8 2.77894 0.00069 -0.00014 -0.00104 -0.00118 2.77777 R9 3.09165 0.00060 -0.00053 -0.00493 -0.00546 3.08618 R10 3.01717 -0.00020 -0.00011 -0.00038 -0.00049 3.01668 R11 3.04501 -0.00044 0.00011 0.00090 0.00101 3.04602 R12 2.78340 0.00100 0.00008 0.00075 0.00083 2.78423 R13 2.73490 0.00065 -0.00035 -0.00300 -0.00334 2.73156 R14 1.84158 0.00162 -0.00003 0.00022 0.00020 1.84177 R15 1.83520 0.00151 -0.00015 -0.00071 -0.00086 1.83434 R16 1.83567 0.00120 -0.00013 -0.00064 -0.00077 1.83490 R17 1.83383 0.00159 -0.00017 -0.00075 -0.00092 1.83291 R18 2.62301 -0.00071 -0.00028 -0.00123 -0.00151 2.62150 R19 1.86092 -0.00121 0.00011 0.00008 0.00018 1.86110 R20 2.67167 0.00094 0.00016 0.00169 0.00186 2.67353 R21 1.82359 0.00117 -0.00018 -0.00052 -0.00070 1.82289 R22 2.67519 -0.00043 0.00079 0.00598 0.00732 2.68251 R23 2.71206 0.00140 0.00073 0.00597 0.00613 2.71819 R24 2.33313 0.00381 -0.00009 0.00015 0.00006 2.33319 R25 2.56460 0.00111 0.00017 0.00196 0.00213 2.56673 R26 1.90691 0.00071 0.00003 0.00069 0.00072 1.90763 R27 1.90240 0.00072 0.00005 0.00079 0.00084 1.90324 R28 2.80618 -0.00750 0.00027 -0.00347 -0.00320 2.80298 R29 2.70055 -0.00254 0.00060 0.00557 0.00629 2.70685 R30 2.57994 -0.00254 0.00043 0.00194 0.00254 2.58248 R31 2.56465 0.00062 0.00022 0.00212 0.00229 2.56694 R32 2.50172 0.00171 -0.00029 -0.00210 -0.00256 2.49916 R33 2.87612 0.00005 0.00115 0.00852 0.00968 2.88580 R34 2.06758 0.00014 -0.00005 -0.00030 -0.00036 2.06722 R35 2.06989 -0.00038 0.00001 -0.00019 -0.00018 2.06972 R36 2.92964 -0.00388 -0.00024 -0.00430 -0.00357 2.92608 R37 2.07845 -0.00115 0.00027 0.00121 0.00148 2.07993 R38 2.91822 -0.00214 -0.00202 -0.01743 -0.02035 2.89786 R39 2.06966 -0.00016 -0.00032 -0.00256 -0.00288 2.06679 R40 2.92719 0.00002 -0.00210 -0.01692 -0.01908 2.90810 R41 2.09486 -0.00054 0.00042 0.00296 0.00338 2.09824 R42 2.07188 0.00064 -0.00018 -0.00070 -0.00088 2.07100 R43 2.70132 0.00191 -0.00012 0.00021 -0.00003 2.70129 R44 2.57169 -0.00067 -0.00019 -0.00188 -0.00203 2.56966 R45 2.03979 0.00092 -0.00038 -0.00252 -0.00290 2.03688 R46 2.04578 0.00064 -0.00003 0.00019 0.00016 2.04594 A1 1.73967 0.00018 0.00034 0.00458 0.00492 1.74459 A2 1.76609 -0.00011 0.00022 0.00161 0.00182 1.76791 A3 2.04020 0.00018 -0.00034 -0.00367 -0.00402 2.03618 A4 1.82903 0.00032 -0.00011 0.00013 0.00002 1.82905 A5 1.97238 -0.00033 0.00045 0.00163 0.00208 1.97446 A6 2.07318 -0.00016 -0.00044 -0.00292 -0.00336 2.06982 A7 1.74056 0.00026 -0.00036 -0.00124 -0.00160 1.73897 A8 1.83540 0.00011 -0.00071 -0.00619 -0.00690 1.82850 A9 1.95388 0.00009 0.00048 0.00352 0.00401 1.95788 A10 1.76680 0.00015 0.00020 0.00179 0.00198 1.76878 A11 2.09504 -0.00038 0.00004 -0.00100 -0.00096 2.09407 A12 2.03285 -0.00014 0.00015 0.00182 0.00198 2.03483 A13 1.74949 0.00033 0.00043 0.00418 0.00462 1.75411 A14 1.78669 -0.00019 0.00067 0.00396 0.00464 1.79133 A15 2.01071 -0.00004 -0.00081 -0.00579 -0.00661 2.00410 A16 1.84149 0.00024 -0.00071 -0.00477 -0.00549 1.83600 A17 2.01505 -0.00031 0.00048 0.00203 0.00252 2.01757 A18 2.02546 0.00004 0.00000 0.00093 0.00093 2.02639 A19 2.30513 -0.00135 0.00056 0.00457 0.00512 2.31026 A20 2.20097 -0.00004 -0.00045 0.00061 0.00016 2.20113 A21 2.10335 -0.00133 0.00120 0.00999 0.01119 2.11454 A22 1.96181 -0.00005 -0.00027 -0.00104 -0.00132 1.96050 A23 1.95984 0.00009 0.00007 0.00081 0.00088 1.96073 A24 1.98215 0.00059 -0.00008 -0.00030 -0.00038 1.98178 A25 1.93008 0.00039 0.00014 0.00211 0.00225 1.93232 A26 1.87277 -0.00621 0.00128 0.00225 0.00352 1.87630 A27 1.91131 -0.00219 0.00082 0.00134 0.00215 1.91347 A28 1.94178 -0.00207 0.00144 0.00583 0.00280 1.94458 A29 2.05247 -0.00002 -0.00046 -0.00355 -0.00440 2.04808 A30 2.11862 -0.00006 -0.00054 -0.00433 -0.00526 2.11335 A31 2.07390 -0.00003 -0.00045 -0.00349 -0.00435 2.06955 A32 2.05287 -0.00742 0.00026 -0.00296 -0.00435 2.04852 A33 2.12185 0.00325 -0.00065 -0.00437 -0.00662 2.11523 A34 2.09999 0.00423 -0.00064 -0.00280 -0.00451 2.09548 A35 2.10144 -0.00118 0.00019 0.00057 0.00059 2.10203 A36 1.87802 0.00092 -0.00084 -0.00562 -0.00646 1.87156 A37 1.89015 -0.00017 -0.00042 -0.00323 -0.00367 1.88649 A38 1.92103 -0.00039 0.00018 0.00101 0.00121 1.92224 A39 1.94309 -0.00096 0.00043 0.00020 0.00061 1.94369 A40 1.92328 0.00051 0.00086 0.00935 0.01021 1.93349 A41 1.90784 0.00008 -0.00024 -0.00194 -0.00220 1.90564 A42 1.87599 0.00146 0.00020 0.00007 0.00090 1.87690 A43 1.82220 0.00218 -0.00062 0.00166 0.00014 1.82234 A44 1.94099 -0.00027 -0.00120 -0.00863 -0.00991 1.93108 A45 2.04382 -0.00581 0.00140 0.00352 0.00549 2.04931 A46 1.87991 0.00015 0.00057 0.00296 0.00340 1.88331 A47 1.90081 0.00237 -0.00050 -0.00055 -0.00122 1.89959 A48 1.89370 0.00207 0.00123 0.01390 0.01616 1.90986 A49 1.85800 -0.00061 -0.00255 -0.01868 -0.02380 1.83420 A50 1.89475 -0.00060 -0.00140 -0.01417 -0.01462 1.88013 A51 1.99507 -0.00228 0.00077 0.00183 0.00342 1.99849 A52 1.91662 0.00020 -0.00055 -0.00547 -0.00678 1.90984 A53 1.90267 0.00124 0.00231 0.02111 0.02400 1.92667 A54 2.06353 -0.00289 0.00313 0.01589 0.01944 2.08297 A55 1.92605 0.00346 -0.00068 -0.00294 -0.00251 1.92354 A56 1.96775 -0.00148 -0.00063 -0.01059 -0.01171 1.95604 A57 1.76294 -0.00185 -0.00227 -0.01261 -0.01648 1.74646 A58 1.85363 0.00201 0.00045 0.00896 0.00968 1.86331 A59 1.87133 0.00103 -0.00036 0.00040 0.00010 1.87142 A60 1.89309 -0.00125 -0.00303 -0.02418 -0.02618 1.86692 A61 1.93435 0.00025 -0.00082 -0.00453 -0.00490 1.92945 A62 1.95088 0.00011 0.00133 0.00774 0.00850 1.95938 A63 1.78210 0.00120 -0.00107 0.00095 -0.00364 1.77845 A64 1.97129 0.00015 0.00199 0.01226 0.01513 1.98642 A65 1.92535 -0.00039 0.00134 0.00649 0.00899 1.93434 A66 2.06835 -0.00273 0.00065 0.00427 0.00483 2.07318 A67 2.14709 0.00430 -0.00099 -0.00526 -0.00634 2.14076 A68 2.06624 -0.00141 0.00026 0.00090 0.00132 2.06756 A69 2.03995 -0.00018 0.00009 0.00038 0.00056 2.04050 A70 2.09635 -0.00041 -0.00003 -0.00109 -0.00103 2.09533 A71 2.14677 0.00059 -0.00005 0.00074 0.00050 2.14727 A72 2.11270 -0.00167 0.00044 0.00221 0.00280 2.11551 A73 2.02561 0.00062 -0.00012 -0.00144 -0.00186 2.02376 A74 2.14478 0.00104 -0.00033 -0.00111 -0.00174 2.14304 A75 2.03700 -0.00047 0.00009 0.00049 0.00059 2.03759 A76 2.13841 0.00073 0.00018 0.00206 0.00222 2.14063 A77 2.10759 -0.00026 -0.00026 -0.00244 -0.00271 2.10487 D1 -3.01592 0.00007 0.00016 -0.01197 -0.01180 -3.02772 D2 1.39408 -0.00029 0.00013 -0.01369 -0.01356 1.38052 D3 -0.88524 -0.00011 0.00077 -0.00863 -0.00787 -0.89311 D4 -1.84994 -0.00007 -0.00690 -0.03351 -0.04040 -1.89035 D5 -0.02787 -0.00005 -0.00658 -0.03032 -0.03690 -0.06477 D6 2.25478 -0.00024 -0.00692 -0.03285 -0.03978 2.21500 D7 3.02772 -0.00063 -0.00482 -0.04950 -0.05432 2.97339 D8 1.22540 -0.00088 -0.00522 -0.05495 -0.06017 1.16524 D9 -0.99690 -0.00059 -0.00540 -0.05510 -0.06050 -1.05740 D10 -1.46899 -0.00076 -0.00943 -0.06653 -0.07596 -1.54495 D11 0.35569 -0.00049 -0.00951 -0.06655 -0.07606 0.27963 D12 2.57895 -0.00053 -0.00951 -0.06640 -0.07591 2.50305 D13 3.08512 -0.00055 0.00078 -0.00663 -0.00585 3.07927 D14 1.20485 -0.00078 0.00157 -0.00025 0.00132 1.20617 D15 -1.06018 -0.00044 0.00115 -0.00365 -0.00251 -1.06269 D16 1.48095 -0.00026 0.00104 -0.00650 -0.00546 1.47549 D17 -2.99704 0.00010 0.00053 -0.00891 -0.00838 -3.00542 D18 -0.69339 -0.00038 0.00086 -0.00741 -0.00655 -0.69994 D19 -3.01097 0.00104 0.00834 0.06845 0.07680 -2.93417 D20 1.37801 0.00074 0.00879 0.07123 0.08001 1.45802 D21 -0.83645 0.00087 0.00879 0.07071 0.07950 -0.75695 D22 -0.83699 -0.00009 -0.00146 -0.01596 -0.01741 -0.85440 D23 1.01348 -0.00012 -0.00078 -0.01158 -0.01236 1.00112 D24 -3.00852 -0.00010 -0.00102 -0.01285 -0.01387 -3.02238 D25 -2.30164 0.00047 0.00557 0.02628 0.03184 -2.26980 D26 2.15837 0.00011 0.00508 0.02183 0.02692 2.18529 D27 -0.09670 0.00030 0.00505 0.02249 0.02753 -0.06917 D28 -2.55213 -0.00071 0.00414 0.01712 0.02127 -2.53086 D29 1.62873 0.00001 0.00434 0.02190 0.02623 1.65496 D30 -0.45601 0.00025 0.00478 0.02563 0.03041 -0.42560 D31 0.52506 0.00191 -0.01330 -0.08660 -0.09938 0.42568 D32 2.54076 0.00023 -0.01470 -0.09487 -0.11016 2.43060 D33 -1.65047 0.00297 -0.01607 -0.10349 -0.11948 -1.76994 D34 -2.49065 -0.00250 -0.04560 -0.37567 -0.42266 -2.91331 D35 1.84958 -0.00338 -0.04223 -0.36147 -0.40227 1.44731 D36 -0.30598 -0.00314 -0.04432 -0.37215 -0.41651 -0.72249 D37 -2.61531 0.00303 0.00980 0.07031 0.08038 -2.53493 D38 -0.43304 -0.00179 0.01120 0.07544 0.08741 -0.34563 D39 1.61413 0.00211 0.00965 0.07152 0.08125 1.69538 D40 2.18448 -0.00151 -0.02061 -0.11790 -0.13815 2.04633 D41 0.02956 0.00040 -0.02073 -0.11695 -0.13714 -0.10759 D42 -2.01648 -0.00042 -0.02135 -0.12460 -0.14556 -2.16204 D43 0.11093 0.00017 0.00165 0.01261 0.01419 0.12512 D44 -3.04626 0.00046 0.00157 0.01475 0.01627 -3.02999 D45 2.95561 -0.00027 -0.00426 -0.03106 -0.03527 2.92034 D46 -0.20158 0.00002 -0.00434 -0.02892 -0.03320 -0.23477 D47 -3.03409 0.00015 0.00166 0.03150 0.03292 -3.00118 D48 1.20680 -0.00014 0.00146 0.02715 0.02868 1.23548 D49 -0.94108 0.00073 0.00067 0.02294 0.02354 -0.91753 D50 -0.03165 0.00093 -0.00977 -0.05142 -0.06127 -0.09292 D51 -2.07394 0.00063 -0.00997 -0.05577 -0.06551 -2.13945 D52 2.06137 0.00150 -0.01076 -0.05998 -0.07065 1.99072 D53 -0.14219 -0.00070 -0.00460 -0.03333 -0.03797 -0.18016 D54 2.94224 0.00240 -0.00622 -0.03528 -0.04156 2.90068 D55 3.13672 -0.00139 0.00668 0.04863 0.05528 -3.09118 D56 -0.06203 0.00170 0.00506 0.04669 0.05170 -0.01034 D57 -2.98606 -0.00085 0.00767 0.04924 0.05680 -2.92927 D58 0.16968 -0.00075 0.01114 0.07551 0.08657 0.25625 D59 0.01268 -0.00097 -0.00403 -0.03590 -0.03989 -0.02721 D60 -3.11476 -0.00087 -0.00056 -0.00964 -0.01012 -3.12488 D61 -3.13959 0.00154 -0.00460 -0.03012 -0.03479 3.10881 D62 0.06192 -0.00145 -0.00296 -0.02843 -0.03146 0.03046 D63 3.11097 0.00053 -0.00015 0.00219 0.00206 3.11304 D64 -0.01453 0.00024 -0.00007 0.00001 -0.00006 -0.01459 D65 0.98759 0.00068 -0.00229 -0.00467 -0.00587 0.98172 D66 3.05782 -0.00008 -0.00416 -0.01744 -0.02259 3.03523 D67 -1.08084 0.00006 -0.00102 0.00739 0.00626 -1.07458 D68 3.05619 0.00049 -0.00307 -0.01195 -0.01394 3.04225 D69 -1.15677 -0.00027 -0.00495 -0.02472 -0.03066 -1.18743 D70 0.98775 -0.00013 -0.00180 0.00010 -0.00181 0.98594 D71 -1.10710 0.00029 -0.00250 -0.00789 -0.00929 -1.11639 D72 0.96312 -0.00046 -0.00438 -0.02066 -0.02601 0.93712 D73 3.10765 -0.00032 -0.00123 0.00417 0.00284 3.11049 D74 2.75014 0.00305 0.00190 -0.00903 -0.00781 2.74233 D75 0.64806 0.00162 0.00269 -0.00464 -0.00279 0.64527 D76 -1.30239 0.00056 0.00383 -0.00307 0.00050 -1.30189 D77 -1.46166 0.00315 0.00250 -0.00572 -0.00340 -1.46506 D78 2.71944 0.00172 0.00330 -0.00133 0.00162 2.72107 D79 0.76900 0.00066 0.00444 0.00024 0.00490 0.77390 D80 0.67547 0.00106 0.00388 0.00037 0.00420 0.67967 D81 -1.42661 -0.00037 0.00468 0.00476 0.00922 -1.41739 D82 2.90613 -0.00143 0.00582 0.00633 0.01250 2.91863 D83 -1.66051 0.00002 0.02429 0.12485 0.14926 -1.51125 D84 0.38273 0.00038 0.02152 0.11024 0.13167 0.51440 D85 2.45008 0.00070 0.02342 0.12429 0.14743 2.59751 D86 2.53233 -0.00078 0.02403 0.11925 0.14346 2.67580 D87 -1.70761 -0.00043 0.02127 0.10464 0.12587 -1.58174 D88 0.35974 -0.00011 0.02316 0.11870 0.14164 0.50138 D89 0.38026 -0.00038 0.02247 0.10890 0.13111 0.51137 D90 2.42350 -0.00002 0.01971 0.09429 0.11352 2.53702 D91 -1.79234 0.00030 0.02160 0.10835 0.12929 -1.66305 D92 -0.79520 0.00101 -0.02134 -0.10594 -0.12749 -0.92269 D93 -2.80852 0.00171 -0.01692 -0.07678 -0.09373 -2.90224 D94 1.37496 0.00105 -0.01926 -0.09458 -0.11359 1.26137 D95 1.40192 -0.00175 -0.01934 -0.09621 -0.11564 1.28628 D96 -0.61139 -0.00105 -0.01492 -0.06705 -0.08188 -0.69327 D97 -2.71110 -0.00171 -0.01726 -0.08485 -0.10174 -2.81284 D98 -2.94440 0.00003 -0.01990 -0.09138 -0.11167 -3.05607 D99 1.32547 0.00073 -0.01548 -0.06222 -0.07791 1.24756 D100 -0.77424 0.00008 -0.01782 -0.08002 -0.09777 -0.87201 D101 3.12320 0.00022 0.00127 0.00924 0.01054 3.13374 D102 0.00248 -0.00009 0.00055 0.00346 0.00402 0.00650 D103 -0.03498 0.00053 0.00118 0.01151 0.01274 -0.02223 D104 3.12749 0.00021 0.00047 0.00573 0.00622 3.13371 D105 0.03409 -0.00010 0.00094 0.00720 0.00817 0.04227 D106 -3.12798 0.00021 0.00165 0.01293 0.01461 -3.11336 D107 -3.12264 -0.00022 -0.00277 -0.02090 -0.02366 3.13688 D108 -0.00152 0.00010 -0.00206 -0.01517 -0.01723 -0.01875 Item Value Threshold Converged? Maximum Force 0.007498 0.002500 NO RMS Force 0.001532 0.001667 YES Maximum Displacement 0.821376 0.010000 NO RMS Displacement 0.127472 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.959271 0.000000 3 P 2.906660 5.301814 0.000000 4 O 1.604895 1.629804 3.711085 0.000000 5 O 1.627410 4.094194 1.633138 2.475363 0.000000 6 O 3.552939 1.587744 5.512091 2.458342 4.689848 7 O 1.605327 3.509563 3.010435 2.482314 2.561243 8 O 3.168934 1.616774 5.971844 2.571648 4.649349 9 O 4.067472 6.412859 1.596358 4.791266 2.483135 10 O 3.522721 5.082562 1.611885 3.669438 2.533177 11 O 8.314958 6.684894 10.479952 7.836799 9.798070 12 O 7.616138 6.187101 9.159989 7.049720 8.828459 13 O 4.884272 3.909092 6.870701 4.588036 6.284172 14 O 1.469776 3.535561 3.967527 2.617836 2.586067 15 O 4.064349 1.469931 6.144423 2.574040 4.883992 16 O 3.357227 5.973539 1.473349 4.492478 2.618871 17 O 8.112054 7.289884 10.383380 8.140361 9.675492 18 N 7.221378 7.635265 9.563093 7.927544 8.655943 19 N 5.819434 5.161180 8.174014 5.880935 7.393393 20 N 7.341855 7.115073 9.725922 7.712344 8.900748 21 C 4.914406 2.642913 6.914814 3.857856 6.127002 22 C 6.021938 5.024275 8.132043 5.830459 7.504506 23 C 5.420995 3.822982 7.224336 4.721279 6.672826 24 C 6.965141 5.323332 9.153232 6.451127 8.436948 25 C 6.882305 5.096888 8.748418 6.172349 8.186861 26 C 7.101989 6.513780 9.453568 7.254295 8.679240 27 C 6.493862 6.628844 8.902326 7.040240 8.014175 28 C 4.697641 4.494168 7.160285 4.976282 6.285884 29 C 5.069924 5.326517 7.540931 5.630527 6.606193 30 H 2.171583 4.453189 2.930288 3.366161 2.808404 31 H 3.458542 2.179292 6.305386 2.964113 4.839304 32 H 4.210877 6.247927 2.174784 4.671155 2.588630 33 H 3.990375 5.460091 2.155208 4.173868 3.251065 34 H 8.463530 7.107994 10.651349 8.161931 9.982261 35 H 8.546351 6.981286 10.114271 7.931958 9.770767 36 H 8.207572 8.551228 10.509178 8.896548 9.642197 37 H 6.919551 7.663347 9.165402 7.777709 8.257113 38 H 5.604542 3.155793 7.355769 4.357562 6.638881 39 H 5.201091 2.710875 7.516540 4.173732 6.540611 40 H 6.653305 5.940042 8.507600 6.592486 8.061535 41 H 5.498171 4.218447 6.876765 4.833986 6.559457 42 H 6.710546 4.792130 9.111269 6.085947 8.219908 43 H 7.447859 5.303107 9.334839 6.537804 8.708729 44 H 3.751012 3.520495 6.237315 3.931555 5.343148 45 H 4.522716 5.219097 6.979497 5.285966 5.978439 6 7 8 9 10 6 O 0.000000 7 O 3.362423 0.000000 8 O 2.478856 3.691634 0.000000 9 O 6.845149 4.523007 7.121970 0.000000 10 O 5.031631 3.399598 6.111419 2.548612 0.000000 11 O 5.687052 7.592901 6.112331 11.999068 10.198285 12 O 4.740423 6.605313 6.223538 10.707030 8.566192 13 O 2.754665 4.004430 3.597308 8.405409 6.665257 14 O 4.404217 2.644926 3.103946 4.866290 4.877186 15 O 2.648434 4.850184 2.627156 7.020736 5.780039 16 O 5.963184 2.898588 6.375722 2.598366 2.618931 17 O 6.588347 7.376624 6.227006 11.878421 10.516146 18 N 7.733066 7.001041 6.130151 10.734160 10.365278 19 N 4.574938 5.167082 4.093240 9.642323 8.353321 20 N 6.818410 6.828099 5.750228 11.097192 10.196673 21 C 1.445477 4.593451 3.112217 8.276132 6.362845 22 C 4.031859 5.176492 4.377310 9.666245 8.032039 23 C 2.393593 4.657063 3.987361 8.718118 6.708210 24 C 4.318129 6.292393 4.813679 10.654908 8.875107 25 C 3.794635 6.119050 5.068369 10.249896 8.215636 26 C 5.984481 6.461036 5.324459 10.905550 9.715195 27 C 6.561264 6.139802 5.183582 10.186663 9.534227 28 C 4.220381 4.212265 3.278385 8.560538 7.526808 29 C 5.342668 4.784433 3.925988 8.825251 8.161068 30 H 4.299014 0.974624 4.477837 4.408380 3.626517 31 H 3.358574 4.292406 0.970690 7.298930 6.580661 32 H 6.820394 4.907418 7.073102 0.970988 2.740602 33 H 5.128751 3.459551 6.451107 3.231235 0.969935 34 H 6.172308 7.694653 6.362884 12.181370 10.498374 35 H 5.570626 7.564127 6.991030 11.655614 9.487104 36 H 8.578097 7.921240 7.043775 11.694499 11.299300 37 H 7.896277 6.810649 6.177781 10.239797 10.098034 38 H 2.065899 5.342900 3.951065 8.646033 6.592752 39 H 2.092601 5.087603 2.737508 8.831011 7.121494 40 H 4.823689 5.599855 5.368911 10.078922 8.396287 41 H 2.644244 4.549003 4.660131 8.384156 6.200734 42 H 4.058145 6.291420 4.172115 10.543301 8.879265 43 H 4.098114 6.839719 5.414590 10.779511 8.694328 44 H 3.245283 3.285199 2.488104 7.650326 6.520829 45 H 5.484891 4.467282 3.828037 8.150710 7.767087 11 12 13 14 15 11 O 0.000000 12 O 2.773363 0.000000 13 O 3.616698 2.987061 0.000000 14 O 8.528314 8.286486 5.366652 0.000000 15 O 7.453255 7.034375 5.124505 4.549506 0.000000 16 O 10.319834 9.013930 6.726837 4.223104 7.043511 17 O 2.772906 4.718220 4.113638 7.951107 8.331898 18 N 6.942658 8.364708 6.153852 6.315989 8.746652 19 N 3.366770 4.348061 2.341823 5.707929 6.336925 20 N 4.767574 6.397287 4.715929 6.817486 8.238791 21 C 4.524385 3.711735 2.421199 5.601539 3.323300 22 C 2.535227 2.874654 1.419525 6.258607 6.156361 23 C 3.631921 2.370515 1.438404 6.119178 4.761059 24 C 1.387238 2.428635 2.346656 7.239019 6.161956 25 C 2.401602 1.414771 2.359916 7.454013 5.851604 26 C 3.456705 5.068069 3.669139 6.827435 7.624839 27 C 5.683685 7.018400 4.830546 5.795760 7.784060 28 C 4.639802 5.277000 2.627929 4.421863 5.760992 29 C 5.682810 6.575340 3.977043 4.419680 6.542720 30 H 8.102229 7.129013 4.561671 2.917594 5.791640 31 H 6.798058 7.126039 4.515332 3.055162 2.778021 32 H 12.192409 10.930829 8.650049 5.005169 6.660405 33 H 9.968942 8.162879 6.465712 5.373802 6.271937 34 H 0.984853 3.357493 3.836552 8.564281 7.985417 35 H 2.676779 0.964631 3.862992 9.184613 7.730743 36 H 7.183858 8.786446 6.816833 7.322641 9.649430 37 H 7.746639 8.978905 6.561023 5.895054 8.779419 38 H 5.029974 3.949078 3.377522 6.410058 3.431771 39 H 4.235580 4.136335 2.720475 5.620946 3.234465 40 H 2.695032 2.700310 2.080410 6.949549 7.122839 41 H 4.398603 2.424720 2.054991 6.404949 5.165825 42 H 2.077242 3.356974 2.679695 6.868774 5.485185 43 H 2.780215 2.092253 3.292653 8.037876 5.793597 44 H 4.953123 5.115269 2.183454 3.688096 4.864966 45 H 6.666779 7.377329 4.589136 3.648652 6.416690 16 17 18 19 20 16 O 0.000000 17 O 9.951106 0.000000 18 N 9.017523 4.560558 0.000000 19 N 7.850767 2.297685 4.071919 0.000000 20 N 9.225818 2.275860 2.284725 2.398234 0.000000 21 C 7.272745 5.899900 7.828965 4.228119 6.551045 22 C 7.870259 2.727519 5.532366 1.483274 3.720666 23 C 7.292516 5.000369 7.478841 3.553260 5.942669 24 C 9.066287 3.059141 6.519244 2.590903 4.554037 25 C 8.759656 4.458048 7.789906 3.731443 5.924521 26 C 9.027515 1.234672 3.545020 1.432401 1.358366 27 C 8.412436 3.465644 1.358258 2.713861 1.322501 28 C 6.857260 3.532505 3.622044 1.366588 2.764406 29 C 7.148604 4.023162 2.415144 2.375387 2.419346 30 H 2.365303 7.621324 6.919800 5.492754 6.920496 31 H 6.782965 6.761301 6.162301 4.706395 6.061305 32 H 3.431533 12.209332 11.121829 9.939891 11.462031 33 H 2.637312 10.315996 10.422496 8.242635 10.122857 34 H 10.374811 1.887988 6.290393 3.040246 4.042798 35 H 9.974880 4.922868 8.906565 4.948900 6.824707 36 H 9.908984 4.613404 1.009474 4.614780 2.440404 37 H 8.604594 5.461068 1.007151 4.682126 3.202221 38 H 7.841392 6.758030 8.904064 5.250033 7.572721 39 H 7.883568 5.520981 7.348353 3.928041 6.090871 40 H 8.087679 2.655816 5.817277 2.101290 3.905939 41 H 6.914614 5.759118 8.202134 4.344415 6.713774 42 H 9.157328 3.458631 6.368663 2.715184 4.591210 43 H 9.486304 5.193246 8.573620 4.587758 6.712652 44 H 6.061169 4.372918 4.545095 2.078132 3.840466 45 H 6.615772 5.105824 2.706690 3.357314 3.399821 21 22 23 24 25 21 C 0.000000 22 C 3.411377 0.000000 23 C 1.527097 2.361180 0.000000 24 C 3.227257 1.548413 2.385969 0.000000 25 C 2.574142 2.366147 1.533483 1.538902 0.000000 26 C 5.525806 2.491089 4.784608 3.241386 4.617055 27 C 6.563254 4.176612 6.144981 5.188255 6.435257 28 C 4.300799 2.483421 3.940567 3.663315 4.563358 29 C 5.557055 3.729602 5.295834 4.863938 5.886957 30 H 5.465109 5.609605 5.362339 6.863810 6.767360 31 H 3.973359 5.175315 4.923325 5.562023 5.925887 32 H 8.253824 9.942878 8.853670 10.824624 10.384925 33 H 6.360205 7.815665 6.499827 8.694377 7.966393 34 H 5.151324 2.521811 4.183023 1.927748 3.151189 35 H 4.424336 3.533990 3.217625 2.788107 1.961939 36 H 8.570588 6.035017 8.128892 6.945865 8.290462 37 H 8.166656 6.126292 7.906845 7.200244 8.380874 38 H 1.093925 4.312263 2.178507 3.875551 2.912666 39 H 1.095247 3.366477 2.172188 2.981757 2.795501 40 H 4.242367 1.100652 2.939148 2.170168 2.760342 41 H 2.153870 3.099849 1.093696 3.292370 2.171733 42 H 2.956788 2.149880 2.671066 1.110339 2.147798 43 H 2.702127 3.341561 2.215793 2.183734 1.095926 44 H 3.563529 2.638956 3.389409 3.764109 4.331094 45 H 5.946453 4.603033 5.865673 5.747879 6.646266 26 27 28 29 30 26 C 0.000000 27 C 2.326870 0.000000 28 C 2.424979 2.375278 0.000000 29 C 2.789995 1.429459 1.359805 0.000000 30 H 6.678101 6.171120 4.498970 4.886219 0.000000 31 H 5.805880 5.379032 3.807016 4.173572 5.013084 32 H 11.238411 10.552746 8.860740 9.160229 4.961768 33 H 9.583354 9.543777 7.518191 8.220564 3.594466 34 H 2.776338 5.085106 4.394338 5.287848 8.106011 35 H 5.473492 7.575555 6.000550 7.262625 8.088332 36 H 3.797139 2.030664 4.402751 3.313704 7.815563 37 H 4.377745 2.066847 3.969204 2.632235 6.649701 38 H 6.496790 7.635248 5.391141 6.646790 6.243315 39 H 5.122538 6.117821 4.028564 5.197131 5.946570 40 H 2.692047 4.509704 3.140073 4.248637 5.898005 41 H 5.571882 6.882947 4.650113 5.985396 5.208248 42 H 3.424226 5.084308 3.559109 4.684484 6.942718 43 H 5.415804 7.235626 5.388089 6.688591 7.567390 44 H 3.378048 3.384608 1.077873 2.144362 3.723348 45 H 3.872492 2.210289 2.126050 1.082666 4.496805 31 32 33 34 35 31 H 0.000000 32 H 7.183579 0.000000 33 H 7.026161 3.583677 0.000000 34 H 7.013062 12.433568 10.255512 0.000000 35 H 7.860856 11.864060 9.076715 3.321594 0.000000 36 H 7.088429 12.103273 11.318603 6.438575 9.250240 37 H 6.127377 10.641241 10.205581 7.143354 9.587379 38 H 4.729583 8.543859 6.586261 5.782946 4.540093 39 H 3.470903 8.775202 7.206870 4.841260 4.738966 40 H 6.184255 10.436835 8.063649 2.485698 3.301223 41 H 5.621616 8.556948 5.870523 4.929363 3.321347 42 H 4.815209 10.633664 8.818696 2.595439 3.702906 43 H 6.207933 10.827176 8.497425 3.697053 2.260933 44 H 3.170383 7.909711 6.546526 4.900713 5.931008 45 H 3.914915 8.481279 7.917759 6.329019 8.121751 36 37 38 39 40 36 H 0.000000 37 H 1.733787 0.000000 38 H 9.632910 9.250468 0.000000 39 H 8.069061 7.728001 1.784292 0.000000 40 H 6.209506 6.441277 5.056386 4.355719 0.000000 41 H 8.860879 8.577345 2.486513 3.069133 3.382821 42 H 6.855314 7.014694 3.627608 2.355291 3.053159 43 H 9.070466 9.176779 2.678090 2.806390 3.811356 44 H 5.391168 4.742772 4.652297 3.440332 3.392408 45 H 3.704973 2.507797 7.022539 5.621901 5.152853 41 42 43 44 45 41 H 0.000000 42 H 3.730116 0.000000 43 H 2.793064 2.423251 0.000000 44 H 4.016284 3.610972 5.115887 0.000000 45 H 6.487560 5.491552 7.419858 2.494814 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.670717 0.739836 0.477916 2 15 0 -1.063480 -1.304787 1.889861 3 15 0 -5.017527 0.400495 -1.203156 4 8 0 -2.392461 -0.670537 1.191436 5 8 0 -4.275453 0.620522 0.234917 6 8 0 -0.395019 -1.984915 0.620405 7 8 0 -2.017774 0.494893 -0.968024 8 8 0 -0.081395 -0.042866 2.128654 9 8 0 -6.533169 0.693167 -0.796297 10 8 0 -4.934395 -1.196908 -1.402071 11 8 0 5.196521 -1.804080 -0.401623 12 8 0 3.380178 -3.172510 -1.989023 13 8 0 1.704411 -0.977217 -0.851029 14 8 0 -2.288338 1.944981 1.227351 15 8 0 -1.390964 -2.116295 3.070922 16 8 0 -4.484888 1.219675 -2.305879 17 8 0 5.342638 0.940686 -0.767565 18 7 0 3.293834 4.810657 0.506959 19 7 0 3.095580 0.824850 -0.302089 20 7 0 4.326993 2.875796 -0.132463 21 6 0 0.891365 -2.637745 0.712239 22 6 0 3.053907 -0.538217 -0.885537 23 6 0 1.618504 -2.392340 -0.608015 24 6 0 3.840425 -1.652131 -0.151937 25 6 0 3.068218 -2.891339 -0.638023 26 6 0 4.331768 1.542700 -0.393218 27 6 0 3.209916 3.483430 0.230752 28 6 0 1.948933 1.478431 0.052303 29 6 0 1.958251 2.804191 0.354536 30 1 0 -2.228783 1.210134 -1.595557 31 1 0 -0.277907 0.426371 2.955357 32 1 0 -6.821011 0.214373 -0.002117 33 1 0 -4.586052 -1.415573 -2.280488 34 1 0 5.538450 -0.936473 -0.718291 35 1 0 4.200853 -3.677483 -2.033847 36 1 0 4.171162 5.270330 0.311937 37 1 0 2.465331 5.375065 0.603800 38 1 0 0.719420 -3.704945 0.880141 39 1 0 1.462661 -2.228673 1.552385 40 1 0 3.414381 -0.473213 -1.923452 41 1 0 1.045563 -2.836600 -1.426882 42 1 0 3.626132 -1.535163 0.931229 43 1 0 3.254677 -3.748938 0.018339 44 1 0 1.060474 0.871477 0.116000 45 1 0 1.048809 3.306387 0.659297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2036039 0.0781690 0.0675734 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3838.1457791867 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.27298910 A.U. after 13 cycles Convg = 0.4040D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013707666 RMS 0.002415007 Step number 19 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.59D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00299 0.00500 0.00876 0.01073 Eigenvalues --- 0.01692 0.02153 0.02377 0.02587 0.02616 Eigenvalues --- 0.02675 0.02762 0.02892 0.02903 0.03242 Eigenvalues --- 0.03267 0.03613 0.03889 0.04095 0.04478 Eigenvalues --- 0.04799 0.05247 0.05315 0.05337 0.05361 Eigenvalues --- 0.05374 0.05439 0.05459 0.05526 0.05527 Eigenvalues --- 0.05618 0.05659 0.05911 0.06112 0.06385 Eigenvalues --- 0.07185 0.07543 0.07976 0.08752 0.10352 Eigenvalues --- 0.11589 0.13426 0.13571 0.13780 0.13972 Eigenvalues --- 0.13998 0.14501 0.14621 0.14748 0.14914 Eigenvalues --- 0.15512 0.15977 0.15998 0.16001 0.16006 Eigenvalues --- 0.16007 0.16027 0.16129 0.16229 0.16370 Eigenvalues --- 0.16634 0.17132 0.17629 0.18646 0.19196 Eigenvalues --- 0.20488 0.21232 0.21310 0.21521 0.21707 Eigenvalues --- 0.21862 0.21973 0.22416 0.22476 0.22553 Eigenvalues --- 0.24486 0.24603 0.24924 0.25037 0.25066 Eigenvalues --- 0.25403 0.26638 0.27134 0.28222 0.29398 Eigenvalues --- 0.33798 0.33980 0.34262 0.34292 0.34367 Eigenvalues --- 0.34779 0.37051 0.38472 0.39751 0.40927 Eigenvalues --- 0.42654 0.46606 0.47926 0.48899 0.49117 Eigenvalues --- 0.50548 0.51437 0.53176 0.54359 0.56479 Eigenvalues --- 0.58809 0.60963 0.61067 0.61547 0.65163 Eigenvalues --- 0.67911 0.72935 0.77000 0.77112 0.77194 Eigenvalues --- 0.80176 0.92081 0.92655 0.93474 0.94608 Eigenvalues --- 0.96004 0.97467 0.98365 0.99845 1.00091 Eigenvalues --- 1.00354 1.01555 1.36871 1.430691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.705 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.35505 -0.35505 Cosine: 0.705 > 0.500 Length: 1.413 GDIIS step was calculated using 2 of the last 19 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.14641738 RMS(Int)= 0.03165350 Iteration 2 RMS(Cart)= 0.02447431 RMS(Int)= 0.00887165 Iteration 3 RMS(Cart)= 0.00867198 RMS(Int)= 0.00046663 Iteration 4 RMS(Cart)= 0.00034485 RMS(Int)= 0.00031719 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00031719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03281 0.00365 -0.00308 -0.01220 -0.01527 3.01754 R2 3.07536 0.00322 -0.00120 -0.00467 -0.00587 3.06949 R3 3.03363 -0.00142 0.00059 0.00063 0.00122 3.03484 R4 2.77747 0.00126 0.00016 0.00110 0.00126 2.77873 R5 3.07988 0.00343 -0.00175 -0.00747 -0.00922 3.07067 R6 3.00040 0.00212 -0.00128 -0.00466 -0.00594 2.99446 R7 3.05526 -0.00186 0.00082 0.00302 0.00384 3.05910 R8 2.77777 0.00126 -0.00034 -0.00090 -0.00124 2.77653 R9 3.08618 0.00184 -0.00158 -0.00719 -0.00877 3.07741 R10 3.01668 -0.00049 -0.00014 0.00095 0.00081 3.01749 R11 3.04602 -0.00109 0.00029 0.00077 0.00107 3.04709 R12 2.78423 0.00148 0.00024 0.00088 0.00112 2.78535 R13 2.73156 0.00157 -0.00096 -0.00344 -0.00440 2.72715 R14 1.84177 0.00240 0.00006 0.00109 0.00115 1.84292 R15 1.83434 0.00214 -0.00025 0.00033 0.00009 1.83442 R16 1.83490 0.00168 -0.00022 0.00011 -0.00012 1.83479 R17 1.83291 0.00213 -0.00027 0.00061 0.00035 1.83326 R18 2.62150 0.00320 -0.00044 0.00046 0.00003 2.62153 R19 1.86110 -0.00182 0.00005 -0.00279 -0.00274 1.85836 R20 2.67353 -0.00034 0.00053 0.00100 0.00154 2.67507 R21 1.82289 0.00376 -0.00020 0.00334 0.00314 1.82603 R22 2.68251 -0.00020 0.00211 0.00539 0.00749 2.69000 R23 2.71819 0.00264 0.00177 0.00650 0.00819 2.72638 R24 2.33319 0.00390 0.00002 0.00168 0.00169 2.33489 R25 2.56673 0.00097 0.00062 0.00329 0.00391 2.57064 R26 1.90763 0.00055 0.00021 0.00175 0.00196 1.90959 R27 1.90324 0.00054 0.00024 0.00186 0.00210 1.90534 R28 2.80298 -0.00812 -0.00092 -0.01773 -0.01865 2.78433 R29 2.70685 -0.00584 0.00181 0.01101 0.01288 2.71973 R30 2.58248 -0.00313 0.00073 -0.00082 0.00006 2.58254 R31 2.56694 0.00032 0.00066 0.00321 0.00378 2.57072 R32 2.49916 0.00288 -0.00074 -0.00215 -0.00303 2.49613 R33 2.88580 -0.00081 0.00279 0.01038 0.01317 2.89897 R34 2.06722 0.00024 -0.00010 0.00040 0.00030 2.06752 R35 2.06972 -0.00066 -0.00005 -0.00089 -0.00094 2.06877 R36 2.92608 -0.00462 -0.00103 -0.00802 -0.00901 2.91707 R37 2.07993 -0.00226 0.00043 -0.00099 -0.00056 2.07937 R38 2.89786 -0.00172 -0.00587 -0.01408 -0.01999 2.87788 R39 2.06679 0.00041 -0.00083 -0.00268 -0.00351 2.06328 R40 2.90810 0.00218 -0.00550 -0.01683 -0.02225 2.88585 R41 2.09824 -0.00224 0.00097 0.00105 0.00202 2.10026 R42 2.07100 0.00191 -0.00025 0.00125 0.00100 2.07200 R43 2.70129 0.00247 -0.00001 0.00265 0.00258 2.70387 R44 2.56966 0.00001 -0.00058 -0.00435 -0.00484 2.56482 R45 2.03688 0.00122 -0.00084 -0.00168 -0.00252 2.03436 R46 2.04594 0.00070 0.00005 0.00118 0.00123 2.04717 A1 1.74459 -0.00010 0.00142 0.00940 0.01081 1.75540 A2 1.76791 -0.00051 0.00052 0.00166 0.00216 1.77007 A3 2.03618 0.00034 -0.00116 -0.00636 -0.00753 2.02866 A4 1.82905 0.00033 0.00001 0.00246 0.00244 1.83149 A5 1.97446 -0.00055 0.00060 -0.00323 -0.00261 1.97184 A6 2.06982 0.00043 -0.00097 -0.00135 -0.00233 2.06749 A7 1.73897 -0.00016 -0.00046 0.00021 -0.00024 1.73873 A8 1.82850 0.00064 -0.00199 -0.00831 -0.01030 1.81821 A9 1.95788 0.00031 0.00116 0.00283 0.00399 1.96187 A10 1.76878 0.00052 0.00057 0.00687 0.00744 1.77622 A11 2.09407 -0.00044 -0.00028 -0.00420 -0.00449 2.08958 A12 2.03483 -0.00068 0.00057 0.00175 0.00232 2.03715 A13 1.75411 0.00023 0.00133 0.00681 0.00814 1.76225 A14 1.79133 -0.00050 0.00134 -0.00002 0.00133 1.79265 A15 2.00410 0.00025 -0.00190 -0.00366 -0.00556 1.99854 A16 1.83600 0.00075 -0.00158 -0.00281 -0.00440 1.83161 A17 2.01757 -0.00068 0.00073 -0.00318 -0.00245 2.01512 A18 2.02639 0.00002 0.00027 0.00353 0.00379 2.03018 A19 2.31026 -0.00281 0.00148 0.00602 0.00750 2.31776 A20 2.20113 0.00030 0.00005 0.01519 0.01524 2.21637 A21 2.11454 -0.00240 0.00322 0.01795 0.02117 2.13571 A22 1.96050 0.00015 -0.00038 0.00190 0.00152 1.96202 A23 1.96073 0.00016 0.00025 0.00170 0.00196 1.96268 A24 1.98178 0.00085 -0.00011 0.00024 0.00014 1.98191 A25 1.93232 0.00031 0.00065 0.00527 0.00592 1.93824 A26 1.87630 -0.00615 0.00102 -0.01940 -0.01838 1.85792 A27 1.91347 -0.00721 0.00062 -0.01851 -0.01788 1.89558 A28 1.94458 -0.00206 0.00081 0.00043 -0.00070 1.94388 A29 2.04808 -0.00003 -0.00127 -0.00273 -0.00446 2.04362 A30 2.11335 -0.00004 -0.00152 -0.00476 -0.00673 2.10662 A31 2.06955 -0.00005 -0.00126 -0.00315 -0.00490 2.06465 A32 2.04852 -0.01371 -0.00125 -0.00840 -0.01156 2.03696 A33 2.11523 0.00813 -0.00191 -0.00695 -0.01072 2.10450 A34 2.09548 0.00580 -0.00130 0.00049 -0.00266 2.09282 A35 2.10203 -0.00197 0.00017 -0.00108 -0.00140 2.10063 A36 1.87156 0.00251 -0.00186 -0.00090 -0.00288 1.86868 A37 1.88649 -0.00031 -0.00106 -0.00914 -0.01030 1.87618 A38 1.92224 -0.00097 0.00035 0.00406 0.00432 1.92656 A39 1.94369 -0.00243 0.00018 -0.01120 -0.01108 1.93261 A40 1.93349 0.00080 0.00294 0.01861 0.02153 1.95502 A41 1.90564 0.00037 -0.00063 -0.00196 -0.00254 1.90310 A42 1.87690 0.00504 0.00026 -0.00842 -0.00767 1.86922 A43 1.82234 0.00205 0.00004 0.01578 0.01496 1.83730 A44 1.93108 -0.00063 -0.00286 -0.00427 -0.00719 1.92390 A45 2.04931 -0.00915 0.00158 -0.01421 -0.01220 2.03710 A46 1.88331 -0.00022 0.00098 -0.00131 -0.00046 1.88285 A47 1.89959 0.00317 -0.00035 0.01243 0.01207 1.91166 A48 1.90986 0.00263 0.00466 0.02816 0.03327 1.94312 A49 1.83420 -0.00019 -0.00686 -0.00348 -0.01117 1.82303 A50 1.88013 -0.00046 -0.00422 -0.02354 -0.02726 1.85287 A51 1.99849 -0.00293 0.00099 -0.00474 -0.00358 1.99491 A52 1.90984 0.00001 -0.00196 -0.01743 -0.01948 1.89036 A53 1.92667 0.00110 0.00692 0.02063 0.02772 1.95439 A54 2.08297 -0.00535 0.00560 -0.00681 -0.00091 2.08205 A55 1.92354 0.00401 -0.00072 0.00674 0.00650 1.93004 A56 1.95604 -0.00085 -0.00338 -0.02836 -0.03189 1.92415 A57 1.74646 -0.00112 -0.00475 0.00760 0.00197 1.74843 A58 1.86331 0.00206 0.00279 0.02179 0.02463 1.88795 A59 1.87142 0.00191 0.00003 0.00421 0.00417 1.87559 A60 1.86692 -0.00037 -0.00755 -0.01402 -0.02132 1.84560 A61 1.92945 -0.00024 -0.00141 -0.00223 -0.00325 1.92620 A62 1.95938 -0.00092 0.00245 -0.00627 -0.00405 1.95533 A63 1.77845 0.00027 -0.00105 0.02891 0.02676 1.80521 A64 1.98642 0.00075 0.00436 -0.00086 0.00360 1.99003 A65 1.93434 0.00060 0.00259 -0.00289 -0.00019 1.93415 A66 2.07318 -0.00678 0.00139 0.00619 0.00758 2.08076 A67 2.14076 0.00795 -0.00183 -0.00219 -0.00402 2.13673 A68 2.06756 -0.00096 0.00038 -0.00276 -0.00258 2.06498 A69 2.04050 -0.00007 0.00016 0.00096 0.00126 2.04176 A70 2.09533 -0.00043 -0.00030 -0.00424 -0.00440 2.09093 A71 2.14727 0.00050 0.00014 0.00338 0.00321 2.15048 A72 2.11551 -0.00271 0.00081 0.00033 0.00099 2.11650 A73 2.02376 0.00110 -0.00054 -0.00155 -0.00245 2.02130 A74 2.14304 0.00163 -0.00050 -0.00007 -0.00093 2.14211 A75 2.03759 -0.00064 0.00017 0.00000 0.00011 2.03770 A76 2.14063 0.00066 0.00064 0.00350 0.00415 2.14478 A77 2.10487 -0.00002 -0.00078 -0.00341 -0.00418 2.10069 D1 -3.02772 0.00029 -0.00340 -0.04602 -0.04940 -3.07712 D2 1.38052 0.00010 -0.00391 -0.05150 -0.05541 1.32511 D3 -0.89311 -0.00028 -0.00227 -0.04672 -0.04901 -0.94211 D4 -1.89035 -0.00030 -0.01165 0.02634 0.01468 -1.87567 D5 -0.06477 -0.00080 -0.01064 0.03172 0.02110 -0.04368 D6 2.21500 -0.00037 -0.01147 0.02960 0.01813 2.23313 D7 2.97339 -0.00109 -0.01566 -0.08246 -0.09812 2.87527 D8 1.16524 -0.00090 -0.01735 -0.09370 -0.11105 1.05418 D9 -1.05740 -0.00078 -0.01744 -0.09048 -0.10792 -1.16532 D10 -1.54495 -0.00080 -0.02190 -0.03864 -0.06055 -1.60550 D11 0.27963 -0.00014 -0.02193 -0.03331 -0.05523 0.22440 D12 2.50305 -0.00034 -0.02188 -0.03523 -0.05711 2.44593 D13 3.07927 -0.00092 -0.00169 -0.04091 -0.04260 3.03667 D14 1.20617 -0.00167 0.00038 -0.03391 -0.03353 1.17264 D15 -1.06269 -0.00090 -0.00072 -0.03951 -0.04022 -1.10291 D16 1.47549 -0.00010 -0.00157 -0.04842 -0.04998 1.42551 D17 -3.00542 0.00007 -0.00242 -0.04824 -0.05069 -3.05611 D18 -0.69994 -0.00056 -0.00189 -0.04670 -0.04858 -0.74852 D19 -2.93417 0.00093 0.02214 0.07364 0.09579 -2.83838 D20 1.45802 0.00019 0.02307 0.07460 0.09766 1.55568 D21 -0.75695 0.00039 0.02292 0.07244 0.09535 -0.66160 D22 -0.85440 0.00002 -0.00502 -0.02879 -0.03380 -0.88820 D23 1.00112 -0.00024 -0.00356 -0.02728 -0.03086 0.97026 D24 -3.02238 -0.00008 -0.00400 -0.02731 -0.03131 -3.05369 D25 -2.26980 0.00039 0.00918 -0.02534 -0.01617 -2.28597 D26 2.18529 0.00008 0.00776 -0.03183 -0.02407 2.16122 D27 -0.06917 0.00034 0.00794 -0.02781 -0.01987 -0.08904 D28 -2.53086 -0.00253 0.00613 -0.04792 -0.04176 -2.57262 D29 1.65496 -0.00088 0.00756 -0.02911 -0.02159 1.63337 D30 -0.42560 -0.00059 0.00877 -0.02358 -0.01480 -0.44041 D31 0.42568 0.00284 -0.02865 -0.05085 -0.07921 0.34647 D32 2.43060 0.00096 -0.03176 -0.03998 -0.07204 2.35856 D33 -1.76994 0.00551 -0.03445 -0.04858 -0.08302 -1.85297 D34 -2.91331 -0.00323 -0.12185 -0.33865 -0.46097 2.90891 D35 1.44731 -0.00324 -0.11597 -0.36409 -0.47967 0.96764 D36 -0.72249 -0.00316 -0.12008 -0.35404 -0.47406 -1.19655 D37 -2.53493 0.00434 0.02317 0.04830 0.07164 -2.46329 D38 -0.34563 -0.00257 0.02520 0.03599 0.06156 -0.28407 D39 1.69538 0.00197 0.02343 0.05723 0.08056 1.77594 D40 2.04633 -0.00094 -0.03983 0.00711 -0.03244 2.01389 D41 -0.10759 0.00123 -0.03954 -0.00078 -0.03993 -0.14752 D42 -2.16204 0.00028 -0.04196 -0.01166 -0.05360 -2.21564 D43 0.12512 0.00029 0.00409 0.01159 0.01559 0.14071 D44 -3.02999 0.00046 0.00469 0.01972 0.02434 -3.00565 D45 2.92034 -0.00012 -0.01017 -0.02308 -0.03318 2.88716 D46 -0.23477 0.00006 -0.00957 -0.01495 -0.02443 -0.25920 D47 -3.00118 -0.00123 0.00949 0.08553 0.09456 -2.90661 D48 1.23548 -0.00192 0.00827 0.08035 0.08859 1.32406 D49 -0.91753 0.00067 0.00679 0.07513 0.08168 -0.83585 D50 -0.09292 0.00054 -0.01767 0.01441 -0.00322 -0.09614 D51 -2.13945 -0.00016 -0.01889 0.00923 -0.00920 -2.14866 D52 1.99072 0.00243 -0.02037 0.00401 -0.01611 1.97462 D53 -0.18016 -0.00005 -0.01095 -0.02357 -0.03460 -0.21477 D54 2.90068 0.00386 -0.01198 -0.00131 -0.01335 2.88733 D55 -3.09118 -0.00216 0.01594 0.04773 0.06362 -3.02757 D56 -0.01034 0.00175 0.01490 0.06999 0.08486 0.07453 D57 -2.92927 -0.00044 0.01637 0.01980 0.03615 -2.89311 D58 0.25625 -0.00099 0.02496 0.05188 0.07686 0.33310 D59 -0.02721 -0.00118 -0.01150 -0.05442 -0.06596 -0.09317 D60 -3.12488 -0.00173 -0.00292 -0.02234 -0.02526 3.13305 D61 3.10881 0.00223 -0.01003 -0.01871 -0.02887 3.07994 D62 0.03046 -0.00129 -0.00907 -0.04218 -0.05127 -0.02081 D63 3.11304 0.00040 0.00060 0.00742 0.00811 3.12115 D64 -0.01459 0.00023 -0.00002 -0.00092 -0.00090 -0.01550 D65 0.98172 0.00083 -0.00169 0.09451 0.09308 1.07480 D66 3.03523 0.00056 -0.00651 0.10677 0.10000 3.13523 D67 -1.07458 -0.00016 0.00180 0.11674 0.11854 -0.95604 D68 3.04225 0.00062 -0.00402 0.07662 0.07290 3.11515 D69 -1.18743 0.00035 -0.00884 0.08888 0.07982 -1.10761 D70 0.98594 -0.00037 -0.00052 0.09885 0.09836 1.08430 D71 -1.11639 -0.00001 -0.00268 0.07933 0.07688 -1.03951 D72 0.93712 -0.00029 -0.00750 0.09160 0.08380 1.02092 D73 3.11049 -0.00100 0.00082 0.10156 0.10234 -3.07035 D74 2.74233 0.00334 -0.00225 -0.04635 -0.04881 2.69353 D75 0.64527 0.00196 -0.00080 -0.05698 -0.05804 0.58723 D76 -1.30189 -0.00032 0.00014 -0.07131 -0.07128 -1.37317 D77 -1.46506 0.00592 -0.00098 -0.05368 -0.05473 -1.51979 D78 2.72107 0.00454 0.00047 -0.06431 -0.06396 2.65710 D79 0.77390 0.00225 0.00141 -0.07864 -0.07720 0.69670 D80 0.67967 0.00150 0.00121 -0.05558 -0.05438 0.62529 D81 -1.41739 0.00011 0.00266 -0.06620 -0.06361 -1.48100 D82 2.91863 -0.00217 0.00360 -0.08054 -0.07685 2.84178 D83 -1.51125 -0.00021 0.04303 -0.03586 0.00736 -1.50389 D84 0.51440 -0.00050 0.03796 -0.03093 0.00703 0.52142 D85 2.59751 0.00075 0.04251 -0.01675 0.02580 2.62332 D86 2.67580 -0.00165 0.04136 -0.06570 -0.02419 2.65161 D87 -1.58174 -0.00195 0.03629 -0.06077 -0.02453 -1.60627 D88 0.50138 -0.00070 0.04083 -0.04659 -0.00575 0.49563 D89 0.51137 -0.00032 0.03780 -0.05539 -0.01764 0.49373 D90 2.53702 -0.00062 0.03273 -0.05045 -0.01797 2.51905 D91 -1.66305 0.00063 0.03727 -0.03628 0.00080 -1.66225 D92 -0.92269 0.00367 -0.03675 0.04725 0.01044 -0.91224 D93 -2.90224 0.00405 -0.02702 0.04963 0.02267 -2.87957 D94 1.26137 0.00273 -0.03275 0.03542 0.00274 1.26411 D95 1.28628 -0.00130 -0.03334 0.04707 0.01379 1.30007 D96 -0.69327 -0.00092 -0.02361 0.04945 0.02601 -0.66726 D97 -2.81284 -0.00223 -0.02933 0.03523 0.00608 -2.80676 D98 -3.05607 0.00109 -0.03219 0.07523 0.04290 -3.01317 D99 1.24756 0.00147 -0.02246 0.07760 0.05512 1.30268 D100 -0.87201 0.00016 -0.02819 0.06339 0.03519 -0.83682 D101 3.13374 0.00021 0.00304 0.00905 0.01217 -3.13727 D102 0.00650 0.00011 0.00116 0.00178 0.00297 0.00947 D103 -0.02223 0.00039 0.00367 0.01768 0.02147 -0.00076 D104 3.13371 0.00029 0.00179 0.01040 0.01228 -3.13720 D105 0.04227 0.00005 0.00236 0.01129 0.01375 0.05602 D106 -3.11336 0.00016 0.00421 0.01846 0.02277 -3.09059 D107 3.13688 0.00061 -0.00682 -0.02306 -0.02985 3.10703 D108 -0.01875 0.00072 -0.00497 -0.01589 -0.02083 -0.03958 Item Value Threshold Converged? Maximum Force 0.013708 0.002500 NO RMS Force 0.002415 0.001667 NO Maximum Displacement 0.693269 0.010000 NO RMS Displacement 0.151311 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.952278 0.000000 3 P 2.910899 5.287357 0.000000 4 O 1.596813 1.624928 3.711534 0.000000 5 O 1.624302 4.094439 1.628497 2.477977 0.000000 6 O 3.576222 1.584601 5.463486 2.451958 4.668198 7 O 1.605970 3.478403 3.029091 2.478756 2.561686 8 O 3.146322 1.618807 5.936453 2.559159 4.648340 9 O 4.060629 6.454214 1.596787 4.835364 2.488245 10 O 3.586184 5.121747 1.612449 3.721246 2.531322 11 O 8.468900 6.844479 10.400462 7.948349 9.858310 12 O 7.597040 6.177733 8.893042 6.978483 8.677359 13 O 4.994155 4.026406 6.792937 4.669133 6.306875 14 O 1.470442 3.541103 3.973792 2.605340 2.581737 15 O 4.043944 1.469275 6.157937 2.572796 4.894690 16 O 3.329639 5.880641 1.473943 4.431302 2.610730 17 O 8.323785 7.499828 10.363468 8.315069 9.810456 18 N 7.464325 7.767431 9.718982 8.109576 8.919146 19 N 6.037271 5.312888 8.220246 6.039384 7.553502 20 N 7.580200 7.289536 9.798305 7.897281 9.105613 21 C 4.923845 2.653695 6.845595 3.853186 6.097779 22 C 6.181802 5.167953 8.088033 5.946160 7.578181 23 C 5.434379 3.842657 7.078568 4.701896 6.601871 24 C 7.111115 5.475504 9.098021 6.561565 8.501241 25 C 6.910322 5.133356 8.583786 6.161653 8.119468 26 C 7.327027 6.701818 9.481755 7.431706 8.846012 27 C 6.739812 6.774375 9.026344 7.223697 8.253134 28 C 4.933345 4.625490 7.258527 5.144609 6.484992 29 C 5.318959 5.448503 7.685984 5.808197 6.851461 30 H 2.173625 4.436761 2.873673 3.353740 2.760683 31 H 3.379441 2.182482 6.249066 2.928792 4.811835 32 H 4.233892 6.348030 2.175218 4.763015 2.611225 33 H 4.069633 5.478428 2.159859 4.212574 3.257086 34 H 8.626810 7.279087 10.554431 8.280600 10.045573 35 H 8.476990 6.999297 9.831107 7.873304 9.602368 36 H 8.443192 8.696029 10.637755 9.077896 9.889351 37 H 7.146233 7.766802 9.339372 7.943317 8.525770 38 H 5.620165 3.149811 7.318357 4.356072 6.622130 39 H 5.197190 2.739208 7.454309 4.178060 6.524085 40 H 6.788187 6.066734 8.411655 6.682342 8.092311 41 H 5.417016 4.148377 6.619875 4.711399 6.370228 42 H 6.941239 5.032789 9.179366 6.294475 8.398000 43 H 7.463583 5.328905 9.177408 6.518920 8.638803 44 H 3.986702 3.615074 6.358192 4.089171 5.541674 45 H 4.771971 5.302983 7.176905 5.454599 6.258027 6 7 8 9 10 6 O 0.000000 7 O 3.379886 0.000000 8 O 2.485557 3.575997 0.000000 9 O 6.842544 4.520313 7.130364 0.000000 10 O 5.042160 3.547907 6.136418 2.545108 0.000000 11 O 5.755283 7.599603 6.373333 11.960815 10.134533 12 O 4.693926 6.536304 6.302499 10.459049 8.319127 13 O 2.847330 4.001124 3.745303 8.355747 6.645864 14 O 4.470507 2.644223 3.131162 4.826409 4.924964 15 O 2.641688 4.832343 2.630247 7.108689 5.836726 16 O 5.832442 2.831411 6.251823 2.597227 2.622998 17 O 6.705690 7.378849 6.521149 11.887055 10.525362 18 N 7.789185 6.994229 6.272973 10.918404 10.536413 19 N 4.655104 5.200277 4.306780 9.716687 8.432914 20 N 6.904931 6.830933 5.980210 11.197019 10.293915 21 C 1.443147 4.569447 3.117918 8.260398 6.359454 22 C 4.121323 5.194295 4.583998 9.648925 8.029256 23 C 2.394907 4.621241 4.041131 8.608858 6.615847 24 C 4.395019 6.303529 5.046006 10.642299 8.850074 25 C 3.786569 6.077857 5.171955 10.122430 8.085518 26 C 6.083623 6.469666 5.585636 10.962737 9.772506 27 C 6.626351 6.142328 5.358381 10.338229 9.679787 28 C 4.282372 4.240722 3.441772 8.685231 7.659981 29 C 5.393101 4.794711 4.057652 8.996932 8.330982 30 H 4.325640 0.975233 4.410335 4.306776 3.692704 31 H 3.366549 4.128059 0.970735 7.288530 6.585975 32 H 6.870596 4.943924 7.147909 0.970927 2.723052 33 H 5.117894 3.637243 6.459157 3.222543 0.970120 34 H 6.235367 7.679051 6.649002 12.122414 10.411449 35 H 5.563052 7.411092 7.018529 11.403446 9.279707 36 H 8.641654 7.904296 7.210006 11.849754 11.444043 37 H 7.932473 6.787636 6.270313 10.440698 10.284053 38 H 2.056485 5.363230 3.936677 8.668065 6.619556 39 H 2.093255 5.010472 2.741345 8.830477 7.131257 40 H 4.911906 5.607188 5.552789 9.994907 8.345422 41 H 2.573147 4.468385 4.632284 8.154089 5.995362 42 H 4.207974 6.370039 4.482144 10.668730 8.980139 43 H 4.075058 6.799203 5.507565 10.668311 8.567498 44 H 3.288828 3.347441 2.579072 7.795305 6.682835 45 H 5.510739 4.472284 3.878308 8.374545 7.982173 11 12 13 14 15 11 O 0.000000 12 O 2.761428 0.000000 13 O 3.618048 2.948455 0.000000 14 O 8.862021 8.417466 5.604638 0.000000 15 O 7.629036 7.029442 5.243609 4.502252 0.000000 16 O 10.108248 8.650309 6.523090 4.239119 6.982557 17 O 2.858594 4.765490 4.111416 8.369161 8.563274 18 N 6.983160 8.361955 6.119000 6.756427 8.885932 19 N 3.369826 4.337843 2.330359 6.105657 6.481836 20 N 4.817454 6.414439 4.693703 7.265220 8.423552 21 C 4.551911 3.689969 2.458689 5.664528 3.351484 22 C 2.530378 2.871694 1.423489 6.579502 6.300033 23 C 3.634134 2.343741 1.442739 6.234734 4.790727 24 C 1.387252 2.416704 2.359353 7.540021 6.324844 25 C 2.397117 1.415586 2.344657 7.610103 5.898130 26 C 3.503966 5.084512 3.654026 7.256025 7.823552 27 C 5.715884 7.010192 4.796836 6.247118 7.934071 28 C 4.642591 5.237614 2.596558 4.836663 5.882079 29 C 5.697838 6.540758 3.938293 4.867360 6.661543 30 H 8.147142 7.084035 4.586584 2.956195 5.777141 31 H 7.123336 7.233427 4.667458 2.988786 2.797396 32 H 12.236987 10.741754 8.672048 4.980575 6.809306 33 H 9.833443 7.862364 6.403532 5.455700 6.303032 34 H 0.983403 3.293970 3.800124 8.934577 8.178485 35 H 2.367703 0.966291 3.666895 9.229508 7.807371 36 H 7.235946 8.796701 6.782074 7.759371 9.807222 37 H 7.777900 8.957281 6.513173 6.308183 8.890037 38 H 4.991124 3.891880 3.403851 6.454159 3.434676 39 H 4.331389 4.172216 2.747966 5.668887 3.301889 40 H 2.685895 2.752382 2.078558 7.251599 7.253046 41 H 4.401209 2.411289 2.037288 6.423546 5.109117 42 H 2.055912 3.348696 2.749958 7.235096 5.736786 43 H 2.777602 2.090596 3.288057 8.166880 5.832074 44 H 4.935197 5.055806 2.159446 4.065139 4.937882 45 H 6.675894 7.327785 4.544730 4.092559 6.496653 16 17 18 19 20 16 O 0.000000 17 O 9.783254 0.000000 18 N 9.063052 4.561728 0.000000 19 N 7.772521 2.309564 4.073576 0.000000 20 N 9.166481 2.275910 2.286018 2.403999 0.000000 21 C 7.100930 5.947835 7.768302 4.197270 6.532568 22 C 7.698423 2.727016 5.517128 1.473404 3.709736 23 C 7.042368 5.024807 7.430265 3.522950 5.921753 24 C 8.881549 3.109669 6.515493 2.568829 4.563991 25 C 8.486262 4.498265 7.753191 3.690892 5.913384 26 C 8.917155 1.235569 3.547789 1.439219 1.360364 27 C 8.417132 3.463853 1.360324 2.713671 1.320896 28 C 6.836692 3.538858 3.620793 1.366621 2.767356 29 C 7.180602 4.025541 2.415043 2.373849 2.421267 30 H 2.240439 7.668882 6.992659 5.590515 6.990551 31 H 6.640878 7.116110 6.347025 4.951650 6.346207 32 H 3.432039 12.310059 11.382744 10.090014 11.646944 33 H 2.649134 10.257746 10.552751 8.275123 10.167038 34 H 10.137623 1.992762 6.372156 3.057836 4.127903 35 H 9.544740 4.587283 8.570791 4.632761 6.485030 36 H 9.921099 4.611711 1.010513 4.617736 2.440009 37 H 8.679152 5.455385 1.008261 4.678920 3.199262 38 H 7.709720 6.768405 8.828217 5.192557 7.528187 39 H 7.703837 5.592622 7.240210 3.870261 6.051803 40 H 7.864889 2.599424 5.783036 2.092179 3.866465 41 H 6.573797 5.777115 8.147825 4.320791 6.690174 42 H 9.087619 3.495201 6.354771 2.689158 4.586735 43 H 9.223429 5.244953 8.530427 4.539233 6.700680 44 H 6.074001 4.379820 4.541361 2.075522 3.841871 45 H 6.714657 5.108762 2.708700 3.354523 3.403119 21 22 23 24 25 21 C 0.000000 22 C 3.431019 0.000000 23 C 1.534068 2.367475 0.000000 24 C 3.256230 1.543647 2.394108 0.000000 25 C 2.568148 2.355429 1.522907 1.527126 0.000000 26 C 5.530934 2.479612 4.776874 3.257052 4.614761 27 C 6.511086 4.158876 6.099031 5.181157 6.396865 28 C 4.236924 2.467247 3.880920 3.640408 4.500928 29 C 5.483679 3.709942 5.232019 4.845717 5.827039 30 H 5.458492 5.670378 5.348347 6.911617 6.753071 31 H 4.000399 5.405569 4.991781 5.841167 6.063019 32 H 8.302354 10.000886 8.806833 10.891630 10.324213 33 H 6.325128 7.762064 6.369817 8.607494 7.785472 34 H 5.163695 2.484895 4.151153 1.914217 3.113893 35 H 4.460015 3.242366 3.188566 2.547047 1.952075 36 H 8.523560 6.020280 8.089334 6.950767 8.267124 37 H 8.087277 6.102836 7.841321 7.187798 8.328653 38 H 1.094082 4.301133 2.176833 3.846657 2.863021 39 H 1.094747 3.389281 2.193367 3.061502 2.845151 40 H 4.284249 1.100354 2.977304 2.174692 2.795255 41 H 2.144263 3.108129 1.091841 3.301806 2.180820 42 H 3.032413 2.165212 2.718380 1.111409 2.141501 43 H 2.693877 3.330826 2.209268 2.173605 1.096454 44 H 3.469542 2.628047 3.312417 3.726419 4.247338 45 H 5.849558 4.581788 5.786485 5.723609 6.572476 26 27 28 29 30 26 C 0.000000 27 C 2.326291 0.000000 28 C 2.429096 2.374372 0.000000 29 C 2.792321 1.430825 1.357245 0.000000 30 H 6.744402 6.251073 4.601811 4.979340 0.000000 31 H 6.120228 5.598823 3.991261 4.334913 4.889956 32 H 11.382059 10.782801 9.057371 9.404032 4.896065 33 H 9.582470 9.645152 7.612483 8.353117 3.705750 34 H 2.846876 5.152763 4.413951 5.330633 8.130499 35 H 5.131760 7.239460 5.701816 6.947411 7.932619 36 H 3.798357 2.030670 4.401263 3.312621 7.872518 37 H 4.374821 2.065810 3.961957 2.626922 6.707351 38 H 6.470169 7.566252 5.318861 6.566489 6.271231 39 H 5.124702 6.023477 3.912806 5.067069 5.895598 40 H 2.643151 4.472230 3.119554 4.216994 5.943247 41 H 5.560886 6.832546 4.587774 5.914424 5.140770 42 H 3.431214 5.071382 3.553361 4.676373 7.057289 43 H 5.416079 7.191992 5.318838 6.621373 7.550283 44 H 3.381034 3.382199 1.076539 2.140379 3.860370 45 H 3.875557 2.214524 2.121797 1.083316 4.592416 31 32 33 34 35 31 H 0.000000 32 H 7.243947 0.000000 33 H 7.016600 3.558993 0.000000 34 H 7.371576 12.462658 10.090093 0.000000 35 H 7.920423 11.697003 8.811075 2.890576 0.000000 36 H 7.303448 12.339859 11.418087 6.532066 8.907959 37 H 6.249152 10.913419 10.356954 7.212712 9.248151 38 H 4.736606 8.624165 6.582978 5.734244 4.625143 39 H 3.513407 8.851190 7.180243 4.924635 4.794642 40 H 6.386754 10.426175 7.964088 2.401555 2.994195 41 H 5.598664 8.377543 5.636657 4.885042 3.370769 42 H 5.179334 10.844650 8.854880 2.593920 3.520042 43 H 6.343704 10.782455 8.318553 3.676071 2.398008 44 H 3.262745 8.117746 6.678992 4.895552 5.671295 45 H 3.978613 8.769738 8.103082 6.367314 7.817345 36 37 38 39 40 36 H 0.000000 37 H 1.733104 0.000000 38 H 9.567412 9.162773 0.000000 39 H 7.984856 7.594128 1.782401 0.000000 40 H 6.170018 6.399003 5.077506 4.398210 0.000000 41 H 8.815108 8.501600 2.501400 3.071743 3.432043 42 H 6.846021 7.000919 3.630233 2.481520 3.063018 43 H 9.044375 9.118100 2.608321 2.873406 3.842858 44 H 5.387757 4.733928 4.562998 3.274735 3.391929 45 H 3.705999 2.505319 6.926868 5.456054 5.123173 41 42 43 44 45 41 H 0.000000 42 H 3.774643 0.000000 43 H 2.804917 2.404750 0.000000 44 H 3.940457 3.597928 5.019602 0.000000 45 H 6.397161 5.482677 7.335977 2.487363 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.774058 0.795061 0.558539 2 15 0 -1.177948 -1.244574 1.975673 3 15 0 -4.935861 0.414430 -1.353282 4 8 0 -2.481412 -0.623874 1.229951 5 8 0 -4.334909 0.613978 0.147065 6 8 0 -0.466213 -1.930966 0.737424 7 8 0 -1.964323 0.666405 -0.822372 8 8 0 -0.223240 0.036365 2.236947 9 8 0 -6.473996 0.770495 -1.114352 10 8 0 -4.903682 -1.187047 -1.538282 11 8 0 5.147924 -1.995004 -0.527743 12 8 0 3.144914 -3.249455 -1.955955 13 8 0 1.699226 -0.942132 -0.824745 14 8 0 -2.536202 1.975138 1.402957 15 8 0 -1.536001 -2.052084 3.149767 16 8 0 -4.256524 1.206368 -2.394360 17 8 0 5.411823 0.819866 -0.950148 18 7 0 3.570647 4.726879 0.517736 19 7 0 3.205903 0.746861 -0.269949 20 7 0 4.505396 2.768167 -0.200297 21 6 0 0.839165 -2.538407 0.835783 22 6 0 3.076270 -0.586334 -0.883712 23 6 0 1.530411 -2.342086 -0.519577 24 6 0 3.825500 -1.744889 -0.191431 25 6 0 2.937436 -2.919875 -0.594995 26 6 0 4.450093 1.438468 -0.482134 27 6 0 3.431928 3.403768 0.233804 28 6 0 2.096726 1.443706 0.119650 29 6 0 2.164112 2.766287 0.416890 30 1 0 -2.221114 1.349704 -1.469087 31 1 0 -0.481623 0.536137 3.028018 32 1 0 -6.873163 0.288222 -0.372207 33 1 0 -4.492670 -1.432192 -2.382146 34 1 0 5.490636 -1.171318 -0.941473 35 1 0 4.086166 -3.420727 -2.091712 36 1 0 4.445127 5.163400 0.261083 37 1 0 2.760717 5.314829 0.639872 38 1 0 0.692055 -3.602173 1.045013 39 1 0 1.408280 -2.088540 1.655661 40 1 0 3.404913 -0.509494 -1.931026 41 1 0 0.880305 -2.746566 -1.297956 42 1 0 3.726346 -1.613999 0.907781 43 1 0 3.103256 -3.778752 0.066099 44 1 0 1.200212 0.862428 0.251245 45 1 0 1.286001 3.293684 0.769521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1998681 0.0764861 0.0672795 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3822.3559357428 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.27449407 A.U. after 13 cycles Convg = 0.3577D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020787581 RMS 0.003499686 Step number 20 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.53D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00245 0.00363 0.00517 0.00945 0.01101 Eigenvalues --- 0.01689 0.02193 0.02389 0.02605 0.02614 Eigenvalues --- 0.02677 0.02749 0.02888 0.02902 0.03242 Eigenvalues --- 0.03350 0.03721 0.03809 0.04071 0.04438 Eigenvalues --- 0.04786 0.05219 0.05313 0.05326 0.05367 Eigenvalues --- 0.05393 0.05441 0.05459 0.05512 0.05526 Eigenvalues --- 0.05609 0.05798 0.05918 0.06239 0.06344 Eigenvalues --- 0.07255 0.07510 0.07978 0.08691 0.10825 Eigenvalues --- 0.11647 0.13403 0.13636 0.13807 0.14020 Eigenvalues --- 0.14118 0.14564 0.14664 0.14756 0.14913 Eigenvalues --- 0.15518 0.15977 0.16000 0.16001 0.16007 Eigenvalues --- 0.16014 0.16026 0.16167 0.16246 0.16309 Eigenvalues --- 0.16616 0.17006 0.17315 0.18985 0.20114 Eigenvalues --- 0.20515 0.21336 0.21432 0.21716 0.21746 Eigenvalues --- 0.21872 0.21945 0.22356 0.22530 0.22576 Eigenvalues --- 0.24428 0.24588 0.24917 0.25030 0.25036 Eigenvalues --- 0.25464 0.26733 0.27216 0.28407 0.29932 Eigenvalues --- 0.33794 0.33980 0.34254 0.34286 0.34360 Eigenvalues --- 0.34746 0.37437 0.38530 0.39696 0.40808 Eigenvalues --- 0.42601 0.46396 0.48403 0.48885 0.49366 Eigenvalues --- 0.50623 0.51392 0.53647 0.54870 0.57495 Eigenvalues --- 0.59303 0.61065 0.61429 0.61538 0.65012 Eigenvalues --- 0.67905 0.72893 0.76999 0.77113 0.77194 Eigenvalues --- 0.79890 0.92086 0.92751 0.93450 0.94641 Eigenvalues --- 0.95900 0.97468 0.98376 0.99858 1.00090 Eigenvalues --- 1.00366 1.01541 1.22886 1.376281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.920 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.66206 0.33794 Cosine: 0.920 > 0.500 Length: 1.088 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.05043976 RMS(Int)= 0.00057814 Iteration 2 RMS(Cart)= 0.00101406 RMS(Int)= 0.00006875 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00006874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01754 0.00849 0.00516 -0.00075 0.00441 3.02195 R2 3.06949 0.00583 0.00198 0.00183 0.00382 3.07330 R3 3.03484 -0.00287 -0.00041 0.00035 -0.00006 3.03479 R4 2.77873 0.00056 -0.00042 0.00044 0.00002 2.77875 R5 3.07067 0.00603 0.00311 0.00019 0.00331 3.07398 R6 2.99446 0.00324 0.00201 0.00006 0.00207 2.99653 R7 3.05910 -0.00222 -0.00130 0.00230 0.00100 3.06010 R8 2.77653 0.00190 0.00042 0.00024 0.00066 2.77718 R9 3.07741 0.00324 0.00296 -0.00083 0.00214 3.07955 R10 3.01749 -0.00083 -0.00027 0.00114 0.00086 3.01835 R11 3.04709 -0.00187 -0.00036 0.00098 0.00062 3.04771 R12 2.78535 0.00174 -0.00038 0.00128 0.00091 2.78625 R13 2.72715 0.00275 0.00149 0.00133 0.00281 2.72997 R14 1.84292 0.00273 -0.00039 0.00259 0.00220 1.84512 R15 1.83442 0.00221 -0.00003 0.00184 0.00181 1.83623 R16 1.83479 0.00182 0.00004 0.00150 0.00154 1.83632 R17 1.83326 0.00199 -0.00012 0.00188 0.00177 1.83503 R18 2.62153 0.01001 -0.00001 0.00952 0.00951 2.63104 R19 1.85836 -0.00078 0.00093 -0.00111 -0.00019 1.85818 R20 2.67507 -0.00041 -0.00052 -0.00089 -0.00141 2.67366 R21 1.82603 0.00601 -0.00106 0.00712 0.00606 1.83209 R22 2.69000 -0.00262 -0.00253 -0.00524 -0.00775 2.68226 R23 2.72638 0.00203 -0.00277 0.00381 0.00104 2.72742 R24 2.33489 0.00110 -0.00057 0.00013 -0.00045 2.33444 R25 2.57064 -0.00017 -0.00132 0.00163 0.00031 2.57095 R26 1.90959 -0.00014 -0.00066 0.00101 0.00035 1.90994 R27 1.90534 -0.00023 -0.00071 0.00091 0.00020 1.90554 R28 2.78433 -0.00169 0.00630 -0.00001 0.00629 2.79062 R29 2.71973 -0.01094 -0.00435 0.00027 -0.00408 2.71565 R30 2.58254 -0.00060 -0.00002 0.00007 0.00003 2.58257 R31 2.57072 -0.00088 -0.00128 -0.00015 -0.00141 2.56931 R32 2.49613 0.00354 0.00102 0.00065 0.00169 2.49782 R33 2.89897 -0.00602 -0.00445 -0.00669 -0.01114 2.88783 R34 2.06752 0.00026 -0.00010 0.00034 0.00023 2.06775 R35 2.06877 -0.00026 0.00032 -0.00016 0.00016 2.06893 R36 2.91707 -0.00386 0.00304 0.00349 0.00658 2.92365 R37 2.07937 -0.00217 0.00019 -0.00229 -0.00210 2.07727 R38 2.87788 0.00064 0.00675 -0.00204 0.00469 2.88256 R39 2.06328 0.00119 0.00118 0.00032 0.00150 2.06478 R40 2.88585 0.00619 0.00752 0.00123 0.00871 2.89456 R41 2.10026 -0.00374 -0.00068 -0.00389 -0.00458 2.09568 R42 2.07200 0.00282 -0.00034 0.00406 0.00372 2.07572 R43 2.70387 0.00231 -0.00087 0.00173 0.00086 2.70473 R44 2.56482 0.00253 0.00164 0.00065 0.00227 2.56709 R45 2.03436 0.00246 0.00085 0.00254 0.00339 2.03775 R46 2.04717 0.00014 -0.00042 0.00087 0.00045 2.04763 A1 1.75540 -0.00098 -0.00365 0.00019 -0.00347 1.75193 A2 1.77007 -0.00066 -0.00073 -0.00003 -0.00075 1.76932 A3 2.02866 0.00013 0.00254 -0.00383 -0.00130 2.02736 A4 1.83149 0.00016 -0.00083 0.00034 -0.00048 1.83101 A5 1.97184 -0.00092 0.00088 -0.00363 -0.00276 1.96909 A6 2.06749 0.00190 0.00079 0.00659 0.00738 2.07487 A7 1.73873 0.00034 0.00008 -0.00032 -0.00024 1.73848 A8 1.81821 0.00199 0.00348 0.00112 0.00459 1.82280 A9 1.96187 -0.00034 -0.00135 0.00087 -0.00048 1.96139 A10 1.77622 -0.00143 -0.00251 -0.00075 -0.00327 1.77295 A11 2.08958 -0.00004 0.00152 -0.00176 -0.00024 2.08934 A12 2.03715 -0.00021 -0.00078 0.00092 0.00013 2.03728 A13 1.76225 -0.00041 -0.00275 0.00171 -0.00104 1.76121 A14 1.79265 -0.00089 -0.00045 -0.00046 -0.00091 1.79174 A15 1.99854 0.00099 0.00188 0.00033 0.00221 2.00075 A16 1.83161 0.00162 0.00149 0.00170 0.00319 1.83480 A17 2.01512 -0.00125 0.00083 -0.00456 -0.00374 2.01138 A18 2.03018 -0.00003 -0.00128 0.00172 0.00044 2.03063 A19 2.31776 -0.00338 -0.00254 -0.00191 -0.00445 2.31331 A20 2.21637 0.00117 -0.00515 0.00980 0.00465 2.22102 A21 2.13571 -0.00462 -0.00715 0.00233 -0.00483 2.13089 A22 1.96202 0.00071 -0.00051 0.00244 0.00192 1.96394 A23 1.96268 -0.00050 -0.00066 -0.00288 -0.00354 1.95914 A24 1.98191 0.00096 -0.00005 0.00035 0.00030 1.98221 A25 1.93824 -0.00027 -0.00200 -0.00019 -0.00219 1.93605 A26 1.85792 0.00019 0.00621 0.00016 0.00637 1.86429 A27 1.89558 -0.00998 0.00604 -0.03710 -0.03106 1.86452 A28 1.94388 -0.00028 0.00024 -0.00071 -0.00021 1.94367 A29 2.04362 -0.00008 0.00151 -0.00241 -0.00079 2.04282 A30 2.10662 0.00016 0.00228 -0.00290 -0.00051 2.10611 A31 2.06465 -0.00015 0.00166 -0.00301 -0.00123 2.06341 A32 2.03696 -0.02079 0.00391 -0.01117 -0.00689 2.03007 A33 2.10450 0.01582 0.00362 0.00641 0.01046 2.11496 A34 2.09282 0.00563 0.00090 0.00146 0.00287 2.09569 A35 2.10063 -0.00225 0.00047 -0.00277 -0.00215 2.09848 A36 1.86868 0.00166 0.00097 -0.00024 0.00076 1.86944 A37 1.87618 0.00126 0.00348 0.00690 0.01041 1.88660 A38 1.92656 -0.00089 -0.00146 -0.00206 -0.00350 1.92306 A39 1.93261 -0.00187 0.00374 -0.00710 -0.00336 1.92925 A40 1.95502 -0.00092 -0.00728 0.00138 -0.00591 1.94911 A41 1.90310 0.00084 0.00086 0.00131 0.00213 1.90523 A42 1.86922 0.01005 0.00259 0.00466 0.00719 1.87641 A43 1.83730 -0.00044 -0.00505 0.00502 0.00016 1.83746 A44 1.92390 -0.00034 0.00243 -0.00494 -0.00252 1.92138 A45 2.03710 -0.01111 0.00412 -0.00838 -0.00439 2.03271 A46 1.88285 -0.00077 0.00016 -0.00263 -0.00245 1.88041 A47 1.91166 0.00310 -0.00408 0.00619 0.00212 1.91378 A48 1.94312 -0.00242 -0.01124 -0.00873 -0.01999 1.92313 A49 1.82303 0.00239 0.00378 0.00721 0.01099 1.83402 A50 1.85287 0.00101 0.00921 0.00915 0.01830 1.87117 A51 1.99491 -0.00085 0.00121 -0.00481 -0.00360 1.99131 A52 1.89036 0.00164 0.00658 -0.00230 0.00428 1.89464 A53 1.95439 -0.00174 -0.00937 0.00060 -0.00885 1.94554 A54 2.08205 -0.00705 0.00031 -0.02035 -0.02012 2.06194 A55 1.93004 0.00141 -0.00220 -0.00601 -0.00828 1.92176 A56 1.92415 0.00207 0.01078 0.00574 0.01652 1.94067 A57 1.74843 0.00284 -0.00067 0.01033 0.00975 1.75818 A58 1.88795 -0.00061 -0.00832 0.00522 -0.00312 1.88483 A59 1.87559 0.00217 -0.00141 0.00775 0.00635 1.88194 A60 1.84560 0.00349 0.00720 0.01788 0.02507 1.87067 A61 1.92620 -0.00021 0.00110 -0.00938 -0.00829 1.91791 A62 1.95533 -0.00262 0.00137 -0.01016 -0.00879 1.94655 A63 1.80521 -0.00537 -0.00904 -0.00186 -0.01078 1.79443 A64 1.99003 0.00209 -0.00122 -0.00282 -0.00399 1.98604 A65 1.93415 0.00247 0.00006 0.00698 0.00703 1.94119 A66 2.08076 -0.01321 -0.00256 -0.00749 -0.01007 2.07069 A67 2.13673 0.01201 0.00136 0.00670 0.00804 2.14477 A68 2.06498 0.00131 0.00087 0.00097 0.00195 2.06692 A69 2.04176 -0.00010 -0.00043 0.00008 -0.00039 2.04137 A70 2.09093 0.00033 0.00149 -0.00128 0.00017 2.09110 A71 2.15048 -0.00024 -0.00109 0.00118 0.00017 2.15066 A72 2.11650 -0.00407 -0.00033 -0.00336 -0.00365 2.11285 A73 2.02130 0.00226 0.00083 0.00057 0.00142 2.02272 A74 2.14211 0.00195 0.00031 0.00327 0.00359 2.14570 A75 2.03770 -0.00040 -0.00004 0.00113 0.00114 2.03884 A76 2.14478 -0.00044 -0.00140 -0.00244 -0.00386 2.14092 A77 2.10069 0.00084 0.00141 0.00131 0.00270 2.10339 D1 -3.07712 0.00058 0.01669 -0.01458 0.00210 -3.07502 D2 1.32511 0.00085 0.01873 -0.01499 0.00374 1.32884 D3 -0.94211 -0.00118 0.01656 -0.02098 -0.00441 -0.94652 D4 -1.87567 -0.00149 -0.00496 -0.01947 -0.02442 -1.90009 D5 -0.04368 -0.00248 -0.00713 -0.01935 -0.02648 -0.07015 D6 2.23313 -0.00054 -0.00613 -0.01309 -0.01923 2.21390 D7 2.87527 -0.00211 0.03316 -0.05898 -0.02582 2.84945 D8 1.05418 -0.00089 0.03753 -0.05926 -0.02173 1.03245 D9 -1.16532 -0.00120 0.03647 -0.05955 -0.02308 -1.18840 D10 -1.60550 -0.00036 0.02046 -0.03486 -0.01440 -1.61990 D11 0.22440 -0.00129 0.01866 -0.03548 -0.01682 0.20758 D12 2.44593 -0.00036 0.01930 -0.03299 -0.01369 2.43225 D13 3.03667 0.00031 0.01440 -0.01109 0.00331 3.03997 D14 1.17264 -0.00152 0.01133 -0.01200 -0.00066 1.17197 D15 -1.10291 0.00012 0.01359 -0.01123 0.00236 -1.10056 D16 1.42551 0.00007 0.01689 -0.01790 -0.00101 1.42450 D17 -3.05611 0.00054 0.01713 -0.01817 -0.00103 -3.05714 D18 -0.74852 -0.00091 0.01642 -0.02050 -0.00409 -0.75261 D19 -2.83838 0.00034 -0.03237 0.03741 0.00504 -2.83334 D20 1.55568 -0.00101 -0.03300 0.03521 0.00221 1.55790 D21 -0.66160 -0.00093 -0.03222 0.03317 0.00094 -0.66066 D22 -0.88820 0.00019 0.01142 -0.01512 -0.00370 -0.89190 D23 0.97026 -0.00045 0.01043 -0.01457 -0.00413 0.96613 D24 -3.05369 -0.00006 0.01058 -0.01421 -0.00364 -3.05733 D25 -2.28597 -0.00003 0.00546 -0.00146 0.00400 -2.28197 D26 2.16122 0.00021 0.00813 -0.00368 0.00446 2.16568 D27 -0.08904 0.00053 0.00671 -0.00029 0.00642 -0.08262 D28 -2.57262 -0.00056 0.01411 -0.01283 0.00128 -2.57134 D29 1.63337 0.00009 0.00730 -0.00799 -0.00069 1.63267 D30 -0.44041 -0.00117 0.00500 -0.01253 -0.00752 -0.44793 D31 0.34647 0.00251 0.02677 0.03724 0.06381 0.41029 D32 2.35856 0.00263 0.02434 0.03237 0.05685 2.41540 D33 -1.85297 0.00749 0.02806 0.04182 0.06994 -1.78303 D34 2.90891 -0.00400 0.15578 -0.19435 -0.03855 2.87037 D35 0.96764 0.00053 0.16210 -0.19709 -0.03496 0.93268 D36 -1.19655 -0.00064 0.16020 -0.19190 -0.03176 -1.22831 D37 -2.46329 0.00580 -0.02421 0.03386 0.00956 -2.45373 D38 -0.28407 -0.00207 -0.02080 0.02935 0.00840 -0.27567 D39 1.77594 0.00116 -0.02722 0.03697 0.00972 1.78566 D40 2.01389 -0.00031 0.01096 -0.02151 -0.01058 2.00331 D41 -0.14752 0.00057 0.01349 -0.01530 -0.00179 -0.14930 D42 -2.21564 0.00097 0.01811 -0.02349 -0.00549 -2.22113 D43 0.14071 0.00048 -0.00527 0.01345 0.00820 0.14891 D44 -3.00565 0.00013 -0.00823 0.00992 0.00171 -3.00393 D45 2.88716 0.00026 0.01121 -0.01021 0.00099 2.88815 D46 -0.25920 -0.00010 0.00825 -0.01373 -0.00550 -0.26469 D47 -2.90661 -0.00384 -0.03196 0.01008 -0.02176 -2.92837 D48 1.32406 -0.00382 -0.02994 0.00540 -0.02450 1.29956 D49 -0.83585 0.00073 -0.02760 0.00538 -0.02216 -0.85801 D50 -0.09614 -0.00088 0.00109 -0.00057 0.00050 -0.09564 D51 -2.14866 -0.00085 0.00311 -0.00525 -0.00225 -2.15090 D52 1.97462 0.00370 0.00544 -0.00527 0.00009 1.97471 D53 -0.21477 0.00191 0.01169 0.00970 0.02134 -0.19342 D54 2.88733 0.00547 0.00451 0.01475 0.01919 2.90652 D55 -3.02757 -0.00312 -0.02150 0.01927 -0.00220 -3.02976 D56 0.07453 0.00045 -0.02868 0.02432 -0.00435 0.07018 D57 -2.89311 0.00154 -0.01222 -0.00420 -0.01654 -2.90965 D58 0.33310 -0.00042 -0.02597 -0.01054 -0.03661 0.29649 D59 -0.09317 -0.00027 0.02229 -0.01752 0.00479 -0.08838 D60 3.13305 -0.00222 0.00853 -0.02386 -0.01528 3.11777 D61 3.07994 0.00288 0.00976 -0.01038 -0.00064 3.07930 D62 -0.02081 -0.00019 0.01733 -0.01526 0.00205 -0.01876 D63 3.12115 -0.00011 -0.00274 -0.00374 -0.00651 3.11464 D64 -0.01550 0.00025 0.00031 -0.00008 0.00022 -0.01528 D65 1.07480 -0.00086 -0.03145 0.00565 -0.02583 1.04897 D66 3.13523 -0.00010 -0.03379 0.00540 -0.02833 3.10690 D67 -0.95604 -0.00171 -0.04006 0.00086 -0.03922 -0.99526 D68 3.11515 0.00060 -0.02463 0.00995 -0.01474 3.10041 D69 -1.10761 0.00136 -0.02697 0.00970 -0.01724 -1.12485 D70 1.08430 -0.00025 -0.03324 0.00516 -0.02812 1.05618 D71 -1.03951 -0.00030 -0.02598 0.00753 -0.01848 -1.05798 D72 1.02092 0.00046 -0.02832 0.00728 -0.02097 0.99995 D73 -3.07035 -0.00115 -0.03459 0.00273 -0.03186 -3.10221 D74 2.69353 0.00267 0.01649 -0.04003 -0.02357 2.66996 D75 0.58723 0.00255 0.01961 -0.02923 -0.00965 0.57758 D76 -1.37317 -0.00086 0.02409 -0.04392 -0.01981 -1.39298 D77 -1.51979 0.00854 0.01850 -0.03543 -0.01695 -1.53674 D78 2.65710 0.00842 0.02162 -0.02462 -0.00303 2.65407 D79 0.69670 0.00501 0.02609 -0.03931 -0.01319 0.68351 D80 0.62529 0.00176 0.01838 -0.04011 -0.02177 0.60353 D81 -1.48100 0.00164 0.02150 -0.02930 -0.00785 -1.48885 D82 2.84178 -0.00177 0.02597 -0.04399 -0.01801 2.82377 D83 -1.50389 -0.00029 -0.00249 -0.00233 -0.00481 -1.50870 D84 0.52142 -0.00143 -0.00237 -0.00637 -0.00874 0.51268 D85 2.62332 -0.00081 -0.00872 -0.00059 -0.00932 2.61399 D86 2.65161 0.00156 0.00818 0.00635 0.01456 2.66616 D87 -1.60627 0.00043 0.00829 0.00231 0.01063 -1.59564 D88 0.49563 0.00104 0.00194 0.00809 0.01005 0.50567 D89 0.49373 0.00142 0.00596 0.01275 0.01870 0.51244 D90 2.51905 0.00029 0.00607 0.00870 0.01477 2.53382 D91 -1.66225 0.00090 -0.00027 0.01448 0.01419 -1.64805 D92 -0.91224 0.00668 -0.00353 0.05929 0.05578 -0.85646 D93 -2.87957 0.00547 -0.00766 0.04366 0.03595 -2.84362 D94 1.26411 0.00493 -0.00092 0.04446 0.04354 1.30765 D95 1.30007 0.00078 -0.00466 0.03844 0.03375 1.33382 D96 -0.66726 -0.00043 -0.00879 0.02280 0.01392 -0.65334 D97 -2.80676 -0.00098 -0.00206 0.02361 0.02151 -2.78525 D98 -3.01317 0.00200 -0.01450 0.05102 0.03657 -2.97660 D99 1.30268 0.00079 -0.01863 0.03538 0.01674 1.31942 D100 -0.83682 0.00025 -0.01189 0.03619 0.02433 -0.81249 D101 -3.13727 0.00008 -0.00411 0.01088 0.00676 -3.13051 D102 0.00947 0.00063 -0.00101 0.00986 0.00884 0.01831 D103 -0.00076 -0.00029 -0.00726 0.00712 -0.00015 -0.00091 D104 -3.13720 0.00025 -0.00415 0.00611 0.00193 -3.13527 D105 0.05602 -0.00002 -0.00465 0.00214 -0.00256 0.05346 D106 -3.09059 -0.00055 -0.00770 0.00312 -0.00461 -3.09520 D107 3.10703 0.00207 0.01009 0.00877 0.01882 3.12585 D108 -0.03958 0.00153 0.00704 0.00974 0.01677 -0.02281 Item Value Threshold Converged? Maximum Force 0.020788 0.002500 NO RMS Force 0.003500 0.001667 NO Maximum Displacement 0.194042 0.010000 NO RMS Displacement 0.050574 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.953143 0.000000 3 P 2.917089 5.306620 0.000000 4 O 1.599148 1.626678 3.727151 0.000000 5 O 1.626323 4.095541 1.629629 2.477744 0.000000 6 O 3.584641 1.585696 5.489441 2.453883 4.672178 7 O 1.605940 3.479305 3.038372 2.479775 2.562800 8 O 3.148673 1.619334 5.948663 2.565533 4.653728 9 O 4.063271 6.461341 1.597243 4.839852 2.488406 10 O 3.592464 5.151581 1.612777 3.743882 2.531540 11 O 8.423077 6.807944 10.382111 7.911014 9.817896 12 O 7.647889 6.197413 8.986613 7.017528 8.735985 13 O 4.965119 3.984575 6.777276 4.628747 6.273924 14 O 1.470452 3.540265 3.969936 2.606311 2.581115 15 O 4.042403 1.469622 6.180602 2.574151 4.895122 16 O 3.340191 5.911980 1.474422 4.457109 2.613944 17 O 8.220099 7.394159 10.287112 8.213409 9.713244 18 N 7.353568 7.663965 9.626477 8.005168 8.812361 19 N 5.939541 5.222040 8.144402 5.945840 7.460152 20 N 7.473516 7.186356 9.716157 7.795879 9.005566 21 C 4.933353 2.652431 6.875248 3.855507 6.103691 22 C 6.119688 5.103296 8.048839 5.882723 7.518800 23 C 5.448757 3.838041 7.112786 4.704264 6.612471 24 C 7.070574 5.428513 9.087058 6.520199 8.464911 25 C 6.917065 5.121753 8.622638 6.160598 8.128853 26 C 7.224483 6.601594 9.405069 7.333301 8.749910 27 C 6.628613 6.672691 8.935593 7.119866 8.147159 28 C 4.825861 4.532721 7.171011 5.043515 6.382049 29 C 5.206140 5.353544 7.591542 5.704980 6.743122 30 H 2.175730 4.440823 2.858354 3.353813 2.753595 31 H 3.375554 2.181300 6.255699 2.933127 4.814454 32 H 4.237465 6.350015 2.176433 4.763086 2.612985 33 H 4.074204 5.516459 2.159342 4.240396 3.255884 34 H 8.561900 7.221906 10.525111 8.225516 9.989723 35 H 8.497427 6.987111 9.913559 7.885981 9.640011 36 H 8.333429 8.590983 10.547489 8.973951 9.784288 37 H 7.039035 7.671193 9.244896 7.843837 8.420081 38 H 5.636953 3.155936 7.361679 4.366308 6.636578 39 H 5.196511 2.733733 7.472913 4.175217 6.522350 40 H 6.727399 6.008025 8.374547 6.623462 8.035446 41 H 5.472073 4.168625 6.695780 4.745925 6.419657 42 H 6.901082 4.988865 9.167918 6.255584 8.361826 43 H 7.470038 5.316698 9.221861 6.518526 8.649342 44 H 3.879425 3.538816 6.261835 3.990868 5.435036 45 H 4.660871 5.220483 7.077560 5.357346 6.148156 6 7 8 9 10 6 O 0.000000 7 O 3.391389 0.000000 8 O 2.483507 3.568782 0.000000 9 O 6.856831 4.530589 7.137081 0.000000 10 O 5.066266 3.541211 6.153947 2.548846 0.000000 11 O 5.733985 7.555973 6.305133 11.938041 10.117526 12 O 4.723442 6.599394 6.296023 10.548084 8.399726 13 O 2.808110 3.977056 3.701060 8.336371 6.610685 14 O 4.482315 2.649985 3.140478 4.818193 4.926743 15 O 2.642760 4.833974 2.631098 7.115407 5.881530 16 O 5.881990 2.858588 6.269138 2.594954 2.624042 17 O 6.627019 7.287330 6.388063 11.808031 10.443707 18 N 7.732627 6.914233 6.152709 10.818389 10.446561 19 N 4.592696 5.112534 4.191994 9.637038 8.352939 20 N 6.840984 6.744728 5.850551 11.110346 10.210878 21 C 1.444636 4.584440 3.111253 8.278261 6.386481 22 C 4.072998 5.138437 4.499058 9.606525 7.980418 23 C 2.391936 4.643571 4.029622 8.634775 6.635282 24 C 4.364770 6.271656 4.973786 10.624785 8.836371 25 C 3.784657 6.094479 5.140806 10.153564 8.116830 26 C 6.016160 6.381898 5.457405 10.882311 9.692891 27 C 6.567980 6.055736 5.235330 10.241703 9.590083 28 C 4.225582 4.147506 3.330030 8.593465 7.569651 29 C 5.341314 4.705835 3.946135 8.896693 8.237611 30 H 4.338121 0.976396 4.414063 4.302073 3.653963 31 H 3.364823 4.115201 0.971692 7.289898 6.604021 32 H 6.873740 4.950083 7.155264 0.971740 2.726311 33 H 5.154247 3.627633 6.477047 3.227217 0.971054 34 H 6.205057 7.623404 6.552316 12.088386 10.386412 35 H 5.569957 7.448129 6.965448 11.482620 9.359892 36 H 8.582924 7.824236 7.085940 11.752643 11.356008 37 H 7.884503 6.714052 6.164181 10.337627 10.193524 38 H 2.065464 5.387107 3.934434 8.697255 6.665514 39 H 2.092137 5.012130 2.726950 8.838321 7.152446 40 H 4.870198 5.550581 5.469937 9.957399 8.296729 41 H 2.591640 4.536517 4.648966 8.220486 6.046222 42 H 4.185230 6.339802 4.412249 10.648159 8.971860 43 H 4.075122 6.817654 5.474122 10.702494 8.611460 44 H 3.240910 3.243640 2.502052 7.695916 6.582106 45 H 5.473097 4.391529 3.791795 8.267409 7.887147 11 12 13 14 15 11 O 0.000000 12 O 2.721955 0.000000 13 O 3.608611 2.985379 0.000000 14 O 8.814800 8.465745 5.592450 0.000000 15 O 7.602057 7.044097 5.204099 4.491421 0.000000 16 O 10.110297 8.780348 6.540498 4.233683 7.014676 17 O 2.800545 4.742462 4.089448 8.266374 8.456991 18 N 6.954413 8.397286 6.143502 6.633698 8.766435 19 N 3.366725 4.369366 2.335967 6.013710 6.394516 20 N 4.782739 6.432539 4.705026 7.153380 8.313147 21 C 4.545174 3.703605 2.437341 5.677798 3.347756 22 C 2.522677 2.902908 1.419389 6.525497 6.240242 23 C 3.627124 2.367198 1.443288 6.256778 4.783006 24 C 1.392287 2.412979 2.359150 7.500540 6.280567 25 C 2.398142 1.414840 2.357020 7.617903 5.884604 26 C 3.473465 5.096132 3.654560 7.152885 7.721594 27 C 5.692379 7.044628 4.818102 6.128908 7.822779 28 C 4.645577 5.287954 2.620575 4.736503 5.791154 29 C 5.690301 6.590107 3.966436 4.751471 6.560178 30 H 8.110537 7.155321 4.577097 2.973527 5.780013 31 H 7.050445 7.223767 4.625493 2.986851 2.796716 32 H 12.206498 10.812547 8.640199 4.977717 6.810927 33 H 9.825945 7.959100 6.374762 5.454276 6.359319 34 H 0.983305 3.304876 3.800563 8.861900 8.127536 35 H 2.278221 0.969498 3.676543 9.237644 7.792246 36 H 7.199428 8.824780 6.803328 7.637353 9.685799 37 H 7.754617 9.004217 6.544162 6.187188 8.776262 38 H 5.000023 3.906445 3.386339 6.470069 3.437791 39 H 4.311038 4.162736 2.725002 5.671572 3.296681 40 H 2.666225 2.795667 2.072370 7.196967 7.200319 41 H 4.389268 2.440524 2.051856 6.485189 5.118970 42 H 2.069939 3.345192 2.756946 7.193415 5.693859 43 H 2.803550 2.085408 3.296533 8.169909 5.816488 44 H 4.954368 5.113830 2.184024 3.979500 4.870613 45 H 6.675191 7.388540 4.581424 3.973739 6.403791 16 17 18 19 20 16 O 0.000000 17 O 9.731423 0.000000 18 N 8.987280 4.566476 0.000000 19 N 7.720090 2.300665 4.072029 0.000000 20 N 9.104596 2.280035 2.286647 2.402888 0.000000 21 C 7.157232 5.886952 7.736826 4.165160 6.492392 22 C 7.687140 2.704404 5.522577 1.476733 3.709702 23 C 7.110189 4.990923 7.442570 3.524850 5.920499 24 C 8.897634 3.068069 6.500086 2.571139 4.543414 25 C 8.557554 4.469037 7.760436 3.705517 5.911837 26 C 8.863224 1.235334 3.546772 1.437060 1.359620 27 C 8.344636 3.465998 1.360490 2.712092 1.321791 28 C 6.771753 3.533911 3.623040 1.366637 2.770408 29 C 7.105001 4.023310 2.415700 2.372468 2.422563 30 H 2.240329 7.596640 6.940214 5.522755 6.928128 31 H 6.646346 6.972414 6.195578 4.830300 6.195727 32 H 3.431519 12.222259 11.278773 10.003235 11.554212 33 H 2.648136 10.183531 10.468579 8.201967 10.090341 34 H 10.129964 1.925164 6.323430 3.045879 4.076017 35 H 9.662510 4.522844 8.554330 4.623288 6.454322 36 H 9.847219 4.618847 1.010696 4.616033 2.440076 37 H 8.599054 5.459435 1.008366 4.677785 3.200001 38 H 7.780570 6.715570 8.794939 5.167823 7.491240 39 H 7.742992 5.511642 7.188384 3.824051 5.989879 40 H 7.854884 2.582372 5.793047 2.092430 3.870770 41 H 6.690702 5.758936 8.189830 4.338640 6.712897 42 H 9.099876 3.438980 6.316824 2.681269 4.544423 43 H 9.299786 5.215323 8.521613 4.548954 6.688621 44 H 5.999297 4.373491 4.546716 2.077885 3.846852 45 H 6.631267 5.106747 2.705874 3.355102 3.403136 21 22 23 24 25 21 C 0.000000 22 C 3.403319 0.000000 23 C 1.528172 2.364383 0.000000 24 C 3.236549 1.547127 2.389430 0.000000 25 C 2.562289 2.371232 1.525387 1.531737 0.000000 26 C 5.486952 2.475349 4.767387 3.237262 4.610959 27 C 6.480075 4.163739 6.109509 5.169343 6.405989 28 C 4.217280 2.477507 3.900150 3.649509 4.526837 29 C 5.464506 3.719183 5.253274 4.846610 5.848702 30 H 5.477511 5.629771 5.377041 6.891576 6.777863 31 H 3.994035 5.318954 4.980761 5.765379 6.029937 32 H 8.307509 9.948327 8.817479 10.863036 10.340059 33 H 6.366075 7.721030 6.401360 8.605837 7.831934 34 H 5.151468 2.486557 4.156714 1.922881 3.135972 35 H 4.450441 3.239852 3.193213 2.501352 1.932864 36 H 8.487989 6.023717 8.097201 6.930442 8.269184 37 H 8.064889 6.111649 7.862548 7.178299 8.344003 38 H 1.094207 4.283569 2.169301 3.837379 2.860620 39 H 1.094830 3.348270 2.184007 3.023425 2.823555 40 H 4.262145 1.099243 2.976419 2.178487 2.816180 41 H 2.142855 3.118056 1.092635 3.299779 2.177335 42 H 3.023745 2.164120 2.725408 1.108987 2.148525 43 H 2.687620 3.345720 2.210249 2.184221 1.098425 44 H 3.469899 2.638876 3.342212 3.751053 4.285742 45 H 5.844534 4.595328 5.819602 5.731577 6.603260 26 27 28 29 30 26 C 0.000000 27 C 2.324980 0.000000 28 C 2.429233 2.376612 0.000000 29 C 2.790764 1.431280 1.358447 0.000000 30 H 6.677648 6.190058 4.533216 4.916572 0.000000 31 H 5.978549 5.450538 3.870183 4.200606 4.888370 32 H 11.294247 10.681757 8.959828 9.299794 4.889520 33 H 9.509974 9.561190 7.528476 8.265485 3.656909 34 H 2.804053 5.110546 4.403832 5.305407 8.084690 35 H 5.098781 7.224565 5.710344 6.950485 7.980636 36 H 3.797632 2.030488 4.403485 3.313037 7.819400 37 H 4.373933 2.065757 3.964348 2.627716 6.661347 38 H 6.432796 7.535764 5.301282 6.546500 6.296489 39 H 5.060255 5.973639 3.883378 5.034920 5.904163 40 H 2.643427 4.479644 3.125978 4.225396 5.898623 41 H 5.570891 6.869348 4.626365 5.960424 5.212288 42 H 3.392659 5.039907 3.554552 4.663989 7.039115 43 H 5.406532 7.188053 5.335249 6.630489 7.575955 44 H 3.382515 3.387186 1.078332 2.145046 3.780210 45 H 3.874196 2.212870 2.124691 1.083557 4.537463 31 32 33 34 35 31 H 0.000000 32 H 7.249818 0.000000 33 H 7.033522 3.563549 0.000000 34 H 7.264331 12.420342 10.076731 0.000000 35 H 7.860167 11.758176 8.912482 2.863542 0.000000 36 H 7.148843 12.238590 11.335515 6.476172 8.883760 37 H 6.109926 10.807818 10.271264 7.169047 9.243926 38 H 4.734210 8.638510 6.647598 5.739366 4.627907 39 H 3.499676 8.850229 7.212343 4.888258 4.748792 40 H 6.300142 10.378687 7.921532 2.404976 3.016417 41 H 5.615755 8.423727 5.701381 4.897939 3.396966 42 H 5.103890 10.814642 8.859176 2.584911 3.466902 43 H 6.306942 10.800589 8.381801 3.710653 2.381710 44 H 3.185174 8.014070 6.583028 4.901033 5.692749 45 H 3.863448 8.660628 8.013290 6.346812 7.831890 36 37 38 39 40 36 H 0.000000 37 H 1.732713 0.000000 38 H 9.530865 9.137247 0.000000 39 H 7.926851 7.553214 1.783921 0.000000 40 H 6.178910 6.411456 5.067623 4.360933 0.000000 41 H 8.852953 8.554497 2.486868 3.068179 3.446710 42 H 6.801378 6.970545 3.629589 2.453310 3.059955 43 H 9.030729 9.116788 2.605526 2.849862 3.867165 44 H 5.392515 4.739034 4.562512 3.279782 3.391390 45 H 3.702923 2.501964 6.918015 5.441783 5.134384 41 42 43 44 45 41 H 0.000000 42 H 3.781508 0.000000 43 H 2.794885 2.413285 0.000000 44 H 3.981318 3.628249 5.052304 0.000000 45 H 6.456223 5.480089 7.353426 2.495247 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.747691 0.769856 0.551369 2 15 0 -1.118172 -1.239754 1.975163 3 15 0 -4.935215 0.376845 -1.337994 4 8 0 -2.436964 -0.642939 1.233084 5 8 0 -4.312007 0.566532 0.155767 6 8 0 -0.417742 -1.947672 0.741193 7 8 0 -1.949747 0.634540 -0.835721 8 8 0 -0.161997 0.048204 2.196830 9 8 0 -6.473721 0.710698 -1.068314 10 8 0 -4.881186 -1.221923 -1.543103 11 8 0 5.166246 -1.891256 -0.560530 12 8 0 3.254774 -3.276932 -1.915232 13 8 0 1.687501 -0.973988 -0.841645 14 8 0 -2.520792 1.957394 1.388326 15 8 0 -1.456066 -2.025595 3.170182 16 8 0 -4.288363 1.192716 -2.381956 17 8 0 5.332598 0.876448 -0.954485 18 7 0 3.432424 4.754906 0.528621 19 7 0 3.131728 0.777681 -0.291554 20 7 0 4.400769 2.816107 -0.200843 21 6 0 0.893002 -2.546550 0.842532 22 6 0 3.045991 -0.566445 -0.897123 23 6 0 1.571837 -2.375254 -0.515830 24 6 0 3.838538 -1.692376 -0.191610 25 6 0 2.997521 -2.914774 -0.571940 26 6 0 4.365337 1.487856 -0.489045 27 6 0 3.313878 3.432998 0.229560 28 6 0 2.008086 1.451693 0.096816 29 6 0 2.054549 2.774802 0.401120 30 1 0 -2.233107 1.295402 -1.496265 31 1 0 -0.414056 0.562888 2.981529 32 1 0 -6.855432 0.211899 -0.326845 33 1 0 -4.476555 -1.448686 -2.396213 34 1 0 5.486165 -1.042530 -0.940273 35 1 0 4.215131 -3.379833 -1.999214 36 1 0 4.301167 5.206633 0.278151 37 1 0 2.613284 5.330370 0.649680 38 1 0 0.764617 -3.607729 1.076423 39 1 0 1.465723 -2.068656 1.643944 40 1 0 3.372954 -0.483906 -1.943363 41 1 0 0.940273 -2.833886 -1.280444 42 1 0 3.744730 -1.543059 0.903267 43 1 0 3.181446 -3.752903 0.113807 44 1 0 1.115076 0.856647 0.202897 45 1 0 1.167598 3.290784 0.749225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1999438 0.0774840 0.0679421 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3831.0601390355 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.27817853 A.U. after 11 cycles Convg = 0.7771D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014755320 RMS 0.002518116 Step number 21 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 2.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00241 0.00370 0.00487 0.00975 0.01071 Eigenvalues --- 0.01386 0.02001 0.02312 0.02561 0.02605 Eigenvalues --- 0.02642 0.02714 0.02884 0.02900 0.03240 Eigenvalues --- 0.03270 0.03669 0.03770 0.04121 0.04314 Eigenvalues --- 0.04736 0.05222 0.05295 0.05333 0.05368 Eigenvalues --- 0.05384 0.05431 0.05460 0.05526 0.05567 Eigenvalues --- 0.05655 0.05841 0.05957 0.06130 0.06189 Eigenvalues --- 0.07403 0.07569 0.07940 0.08662 0.10802 Eigenvalues --- 0.11637 0.13449 0.13550 0.13805 0.14007 Eigenvalues --- 0.14317 0.14585 0.14643 0.14763 0.14951 Eigenvalues --- 0.15365 0.15777 0.15984 0.16000 0.16003 Eigenvalues --- 0.16010 0.16024 0.16034 0.16179 0.16392 Eigenvalues --- 0.16430 0.16742 0.17204 0.18797 0.19984 Eigenvalues --- 0.20716 0.21307 0.21395 0.21613 0.21837 Eigenvalues --- 0.21952 0.22083 0.22472 0.22534 0.23054 Eigenvalues --- 0.24525 0.24632 0.24919 0.24989 0.25047 Eigenvalues --- 0.25656 0.26744 0.27230 0.28576 0.31161 Eigenvalues --- 0.33795 0.33959 0.34229 0.34284 0.34357 Eigenvalues --- 0.34615 0.37476 0.38553 0.39731 0.40664 Eigenvalues --- 0.42612 0.44726 0.47336 0.48778 0.49137 Eigenvalues --- 0.50581 0.50927 0.52366 0.54205 0.57368 Eigenvalues --- 0.58445 0.60812 0.61066 0.61585 0.65013 Eigenvalues --- 0.67872 0.72882 0.76997 0.77114 0.77192 Eigenvalues --- 0.79263 0.90480 0.92132 0.93062 0.93874 Eigenvalues --- 0.94683 0.96325 0.97505 0.98400 0.99901 Eigenvalues --- 1.00120 1.00381 1.01719 1.384831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.287 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.67188 -1.56630 -0.10558 Cosine: 0.982 > 0.840 Length: 1.051 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.18125656 RMS(Int)= 0.02155758 Iteration 2 RMS(Cart)= 0.02704764 RMS(Int)= 0.00163921 Iteration 3 RMS(Cart)= 0.00159326 RMS(Int)= 0.00028455 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00028452 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028452 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02195 0.00711 0.00577 0.00214 0.00791 3.02986 R2 3.07330 0.00400 0.00576 0.00150 0.00726 3.08057 R3 3.03479 -0.00283 0.00003 -0.00356 -0.00353 3.03126 R4 2.77875 0.00049 0.00016 0.00003 0.00020 2.77895 R5 3.07398 0.00474 0.00456 0.00090 0.00545 3.07943 R6 2.99653 0.00298 0.00283 0.00070 0.00353 3.00006 R7 3.06010 -0.00243 0.00207 0.00042 0.00249 3.06259 R8 2.77718 0.00143 0.00097 0.00061 0.00158 2.77876 R9 3.07955 0.00155 0.00265 -0.00405 -0.00141 3.07815 R10 3.01835 -0.00133 0.00153 -0.00116 0.00036 3.01872 R11 3.04771 -0.00214 0.00115 -0.00248 -0.00134 3.04637 R12 2.78625 0.00153 0.00163 0.00183 0.00346 2.78971 R13 2.72997 0.00167 0.00424 0.00003 0.00427 2.73424 R14 1.84512 0.00223 0.00380 0.00220 0.00600 1.85112 R15 1.83623 0.00151 0.00303 -0.00051 0.00253 1.83876 R16 1.83632 0.00105 0.00256 -0.00107 0.00148 1.83781 R17 1.83503 0.00117 0.00299 -0.00149 0.00150 1.83652 R18 2.63104 0.00500 0.01591 0.01063 0.02654 2.65758 R19 1.85818 -0.00014 -0.00060 0.00363 0.00303 1.86121 R20 2.67366 -0.00075 -0.00219 -0.00319 -0.00539 2.66827 R21 1.83209 0.00376 0.01046 0.00965 0.02011 1.85219 R22 2.68226 -0.00028 -0.01216 -0.00282 -0.01509 2.66716 R23 2.72742 0.00066 0.00260 -0.00258 -0.00027 2.72715 R24 2.33444 0.00247 -0.00057 -0.00088 -0.00144 2.33300 R25 2.57095 -0.00039 0.00094 -0.00279 -0.00185 2.56910 R26 1.90994 -0.00025 0.00079 -0.00258 -0.00180 1.90814 R27 1.90554 -0.00026 0.00055 -0.00242 -0.00186 1.90367 R28 2.79062 -0.00333 0.00855 0.00566 0.01421 2.80483 R29 2.71565 -0.00828 -0.00546 -0.00504 -0.01042 2.70523 R30 2.58257 -0.00217 0.00005 -0.00445 -0.00421 2.57836 R31 2.56931 -0.00118 -0.00195 -0.00836 -0.01042 2.55888 R32 2.49782 0.00301 0.00251 0.00220 0.00453 2.50235 R33 2.88783 -0.00177 -0.01724 -0.00111 -0.01835 2.86948 R34 2.06775 0.00025 0.00042 0.00042 0.00085 2.06860 R35 2.06893 -0.00036 0.00016 0.00059 0.00075 2.06968 R36 2.92365 -0.00400 0.01004 0.00492 0.01513 2.93878 R37 2.07727 -0.00160 -0.00357 -0.00119 -0.00476 2.07250 R38 2.88256 -0.00023 0.00572 0.00069 0.00633 2.88889 R39 2.06478 0.00091 0.00214 0.00304 0.00518 2.06996 R40 2.89456 0.00379 0.01222 0.00350 0.01601 2.91057 R41 2.09568 -0.00266 -0.00744 -0.00740 -0.01484 2.08084 R42 2.07572 0.00160 0.00633 0.00340 0.00973 2.08545 R43 2.70473 0.00137 0.00171 -0.00303 -0.00140 2.70332 R44 2.56709 0.00138 0.00329 0.00256 0.00595 2.57305 R45 2.03775 0.00110 0.00540 -0.00049 0.00490 2.04265 R46 2.04763 -0.00000 0.00089 -0.00309 -0.00220 2.04543 A1 1.75193 -0.00039 -0.00466 0.00314 -0.00153 1.75040 A2 1.76932 0.00023 -0.00103 0.00881 0.00775 1.77707 A3 2.02736 -0.00001 -0.00297 -0.00639 -0.00944 2.01792 A4 1.83101 -0.00086 -0.00054 -0.01229 -0.01281 1.81821 A5 1.96909 0.00015 -0.00488 0.00313 -0.00176 1.96733 A6 2.07487 0.00066 0.01210 0.00328 0.01538 2.09025 A7 1.73848 0.00013 -0.00043 0.00104 0.00061 1.73909 A8 1.82280 0.00083 0.00659 -0.00163 0.00497 1.82777 A9 1.96139 0.00012 -0.00039 0.00199 0.00160 1.96299 A10 1.77295 -0.00018 -0.00468 0.00362 -0.00106 1.77189 A11 2.08934 -0.00010 -0.00087 -0.00076 -0.00165 2.08770 A12 2.03728 -0.00060 0.00046 -0.00374 -0.00330 2.03399 A13 1.76121 0.00032 -0.00088 0.00935 0.00847 1.76968 A14 1.79174 -0.00056 -0.00139 -0.00154 -0.00297 1.78877 A15 2.00075 -0.00013 0.00311 -0.00986 -0.00676 1.99399 A16 1.83480 0.00097 0.00487 0.00537 0.01023 1.84503 A17 2.01138 -0.00022 -0.00651 0.00197 -0.00452 2.00686 A18 2.03063 -0.00028 0.00114 -0.00331 -0.00219 2.02844 A19 2.31331 -0.00392 -0.00664 -0.02248 -0.02912 2.28419 A20 2.22102 -0.00236 0.00938 -0.02022 -0.01084 2.21018 A21 2.13089 -0.00401 -0.00583 -0.01011 -0.01594 2.11495 A22 1.96394 0.00013 0.00338 0.00288 0.00626 1.97020 A23 1.95914 -0.00009 -0.00571 -0.00212 -0.00783 1.95132 A24 1.98221 0.00089 0.00052 0.00517 0.00569 1.98790 A25 1.93605 0.00001 -0.00304 0.00167 -0.00137 1.93467 A26 1.86429 -0.00310 0.00871 -0.01414 -0.00543 1.85886 A27 1.86452 -0.00590 -0.05382 -0.03938 -0.09320 1.77132 A28 1.94367 -0.00079 -0.00043 -0.00918 -0.01007 1.93360 A29 2.04282 -0.00005 -0.00180 -0.00240 -0.00456 2.03827 A30 2.10611 0.00009 -0.00156 -0.00333 -0.00525 2.10086 A31 2.06341 -0.00012 -0.00258 -0.00439 -0.00737 2.05605 A32 2.03007 -0.01476 -0.01274 0.00660 -0.00714 2.02292 A33 2.11496 0.01024 0.01635 -0.00150 0.01405 2.12901 A34 2.09569 0.00500 0.00451 0.00250 0.00679 2.10248 A35 2.09848 -0.00163 -0.00374 0.00042 -0.00345 2.09503 A36 1.86944 0.00271 0.00096 0.01341 0.01438 1.88382 A37 1.88660 -0.00046 0.01632 -0.01022 0.00617 1.89277 A38 1.92306 -0.00088 -0.00539 0.00308 -0.00232 1.92074 A39 1.92925 -0.00141 -0.00679 -0.00777 -0.01464 1.91462 A40 1.94911 -0.00043 -0.00761 0.00260 -0.00508 1.94403 A41 1.90523 0.00047 0.00329 -0.00133 0.00186 1.90709 A42 1.87641 0.00743 0.01121 0.01821 0.02948 1.90589 A43 1.83746 0.00077 0.00185 -0.00053 0.00150 1.83896 A44 1.92138 -0.00030 -0.00497 0.00355 -0.00141 1.91997 A45 2.03271 -0.00917 -0.00863 -0.00137 -0.01035 2.02236 A46 1.88041 -0.00058 -0.00414 -0.01171 -0.01593 1.86447 A47 1.91378 0.00225 0.00482 -0.00678 -0.00208 1.91170 A48 1.92313 0.00127 -0.02992 0.01773 -0.01166 1.91147 A49 1.83402 0.00060 0.01719 0.01001 0.02681 1.86083 A50 1.87117 -0.00024 0.02772 -0.00592 0.02198 1.89314 A51 1.99131 -0.00217 -0.00639 -0.01320 -0.01968 1.97163 A52 1.89464 0.00093 0.00510 0.00565 0.01035 1.90499 A53 1.94554 -0.00029 -0.01187 -0.01345 -0.02556 1.91998 A54 2.06194 -0.00510 -0.03373 -0.01755 -0.05202 2.00992 A55 1.92176 0.00222 -0.01315 -0.02483 -0.03915 1.88261 A56 1.94067 0.00017 0.02426 0.01039 0.03548 1.97616 A57 1.75818 0.00007 0.01651 -0.00817 0.00726 1.76543 A58 1.88483 0.00095 -0.00261 0.01513 0.01209 1.89692 A59 1.88194 0.00230 0.01106 0.02752 0.03836 1.92030 A60 1.87067 0.00085 0.03966 0.01498 0.05445 1.92512 A61 1.91791 -0.00026 -0.01420 -0.01207 -0.02566 1.89225 A62 1.94655 -0.00084 -0.01512 0.00871 -0.00633 1.94022 A63 1.79443 -0.00174 -0.01520 -0.00482 -0.01951 1.77492 A64 1.98604 0.00076 -0.00628 -0.01469 -0.02097 1.96507 A65 1.94119 0.00116 0.01174 0.00666 0.01776 1.95895 A66 2.07069 -0.00813 -0.01604 0.00136 -0.01477 2.05592 A67 2.14477 0.00800 0.01301 -0.00233 0.01058 2.15535 A68 2.06692 0.00025 0.00298 0.00096 0.00411 2.07104 A69 2.04137 -0.00019 -0.00052 -0.00078 -0.00129 2.04008 A70 2.09110 0.00030 -0.00018 0.00198 0.00180 2.09290 A71 2.15066 -0.00012 0.00063 -0.00121 -0.00068 2.14998 A72 2.11285 -0.00288 -0.00599 -0.00207 -0.00838 2.10447 A73 2.02272 0.00150 0.00211 0.00059 0.00167 2.02439 A74 2.14570 0.00146 0.00591 0.00375 0.00862 2.15432 A75 2.03884 -0.00065 0.00192 -0.00015 0.00200 2.04084 A76 2.14092 0.00009 -0.00601 -0.00455 -0.01070 2.13023 A77 2.10339 0.00056 0.00408 0.00466 0.00860 2.11199 D1 -3.07502 -0.00005 -0.00171 -0.02043 -0.02216 -3.09718 D2 1.32884 0.00090 0.00040 -0.01061 -0.01024 1.31860 D3 -0.94652 -0.00013 -0.01254 -0.01773 -0.03021 -0.97673 D4 -1.90009 -0.00081 -0.03928 -0.02106 -0.06034 -1.96043 D5 -0.07015 -0.00092 -0.04204 -0.01383 -0.05588 -0.12603 D6 2.21390 -0.00063 -0.03023 -0.01700 -0.04722 2.16668 D7 2.84945 -0.00157 -0.05354 -0.09774 -0.15136 2.69809 D8 1.03245 -0.00099 -0.04805 -0.10060 -0.14866 0.88380 D9 -1.18840 -0.00092 -0.04998 -0.09636 -0.14625 -1.33465 D10 -1.61990 -0.00052 -0.03046 -0.04470 -0.07517 -1.69506 D11 0.20758 -0.00046 -0.03395 -0.04093 -0.07489 0.13269 D12 2.43225 -0.00054 -0.02892 -0.04552 -0.07443 2.35781 D13 3.03997 -0.00035 0.00103 -0.01651 -0.01548 3.02449 D14 1.17197 -0.00122 -0.00465 -0.01595 -0.02060 1.15138 D15 -1.10056 -0.00016 -0.00031 -0.01357 -0.01388 -1.11444 D16 1.42450 -0.00002 -0.00696 -0.02952 -0.03648 1.38803 D17 -3.05714 0.00029 -0.00708 -0.02772 -0.03481 -3.09195 D18 -0.75261 -0.00044 -0.01196 -0.02834 -0.04030 -0.79291 D19 -2.83334 0.00052 0.01853 0.05543 0.07397 -2.75937 D20 1.55790 -0.00046 0.01401 0.04735 0.06138 1.61927 D21 -0.66066 0.00040 0.01164 0.05889 0.07050 -0.59015 D22 -0.89190 -0.00003 -0.00976 -0.02530 -0.03508 -0.92698 D23 0.96613 -0.00025 -0.01017 -0.02227 -0.03241 0.93372 D24 -3.05733 0.00002 -0.00938 -0.02075 -0.03014 -3.08747 D25 -2.28197 0.00059 0.00498 -0.00337 0.00161 -2.28036 D26 2.16568 0.00014 0.00491 -0.01458 -0.00967 2.15601 D27 -0.08262 -0.00019 0.00863 -0.01934 -0.01071 -0.09333 D28 -2.57134 -0.00166 -0.00227 -0.09226 -0.09449 -2.66583 D29 1.63267 -0.00124 -0.00344 -0.08494 -0.08844 1.54424 D30 -0.44793 -0.00102 -0.01414 -0.07895 -0.09308 -0.54101 D31 0.41029 0.00328 0.09832 0.16684 0.26358 0.67387 D32 2.41540 0.00174 0.08743 0.12586 0.21464 2.63004 D33 -1.78303 0.00617 0.10816 0.15068 0.25908 -1.52395 D34 2.87037 -0.00265 -0.11311 -0.23083 -0.34424 2.52613 D35 0.93268 -0.00094 -0.10909 -0.22714 -0.33599 0.59670 D36 -1.22831 -0.00165 -0.10315 -0.23312 -0.33621 -1.56452 D37 -2.45373 0.00402 0.02354 -0.05737 -0.03404 -2.48777 D38 -0.27567 -0.00231 0.02055 -0.04924 -0.02884 -0.30451 D39 1.78566 0.00062 0.02476 -0.05573 -0.03116 1.75450 D40 2.00331 -0.00071 -0.02111 0.04072 0.01980 2.02311 D41 -0.14930 0.00082 -0.00721 0.04044 0.03376 -0.11554 D42 -2.22113 0.00097 -0.01484 0.05373 0.03856 -2.18257 D43 0.14891 0.00032 0.01535 0.01653 0.03179 0.18071 D44 -3.00393 0.00025 0.00544 0.01566 0.02103 -2.98290 D45 2.88815 0.00008 -0.00185 -0.01186 -0.01365 2.87450 D46 -0.26469 0.00001 -0.01177 -0.01273 -0.02441 -0.28911 D47 -2.92837 -0.00264 -0.02639 -0.04902 -0.07536 -3.00373 D48 1.29956 -0.00336 -0.03161 -0.06077 -0.09236 1.20720 D49 -0.85801 0.00069 -0.02843 -0.04132 -0.06994 -0.92796 D50 -0.09564 -0.00023 0.00049 -0.02168 -0.02105 -0.11670 D51 -2.15090 -0.00095 -0.00473 -0.03343 -0.03805 -2.18895 D52 1.97471 0.00310 -0.00155 -0.01397 -0.01563 1.95908 D53 -0.19342 0.00084 0.03203 0.02550 0.05723 -0.13619 D54 2.90652 0.00414 0.03067 0.02528 0.05561 2.96213 D55 -3.02976 -0.00258 0.00305 -0.00076 0.00239 -3.02737 D56 0.07018 0.00072 0.00169 -0.00098 0.00077 0.07095 D57 -2.90965 0.00053 -0.02383 -0.02089 -0.04520 -2.95485 D58 0.29649 -0.00084 -0.05309 -0.05934 -0.11264 0.18385 D59 -0.08838 -0.00034 0.00105 0.00814 0.00921 -0.07917 D60 3.11777 -0.00171 -0.02821 -0.03031 -0.05824 3.05953 D61 3.07930 0.00254 -0.00412 -0.00246 -0.00677 3.07253 D62 -0.01876 -0.00048 -0.00198 -0.00233 -0.00441 -0.02317 D63 3.11464 0.00020 -0.01002 -0.00182 -0.01179 3.10285 D64 -0.01528 0.00027 0.00027 -0.00094 -0.00066 -0.01594 D65 1.04897 0.00021 -0.03336 0.04884 0.01549 1.06445 D66 3.10690 0.00045 -0.03681 0.06542 0.02874 3.13564 D67 -0.99526 -0.00077 -0.05305 0.04264 -0.01047 -1.00573 D68 3.10041 0.00048 -0.01695 0.04020 0.02318 3.12359 D69 -1.12485 0.00072 -0.02039 0.05678 0.03644 -1.08841 D70 1.05618 -0.00050 -0.03663 0.03400 -0.00277 1.05341 D71 -1.05798 -0.00020 -0.02277 0.03485 0.01209 -1.04589 D72 0.99995 0.00004 -0.02622 0.05143 0.02535 1.02530 D73 -3.10221 -0.00118 -0.04246 0.02866 -0.01386 -3.11607 D74 2.66996 0.00231 -0.04455 -0.00958 -0.05390 2.61606 D75 0.57758 0.00216 -0.02226 0.03662 0.01423 0.59182 D76 -1.39298 -0.00073 -0.04065 0.00453 -0.03616 -1.42914 D77 -1.53674 0.00685 -0.03412 0.01222 -0.02173 -1.55846 D78 2.65407 0.00670 -0.01182 0.05842 0.04641 2.70048 D79 0.68351 0.00381 -0.03021 0.02633 -0.00398 0.67952 D80 0.60353 0.00110 -0.04213 -0.01005 -0.05203 0.55149 D81 -1.48885 0.00095 -0.01983 0.03615 0.01610 -1.47275 D82 2.82377 -0.00194 -0.03822 0.00406 -0.03429 2.78948 D83 -1.50870 0.00032 -0.00727 -0.00539 -0.01231 -1.52101 D84 0.51268 -0.00042 -0.01388 -0.01508 -0.02880 0.48388 D85 2.61399 0.00025 -0.01286 -0.01779 -0.03022 2.58377 D86 2.66616 -0.00041 0.02178 -0.02653 -0.00438 2.66178 D87 -1.59564 -0.00115 0.01518 -0.03622 -0.02087 -1.61650 D88 0.50567 -0.00047 0.01619 -0.03894 -0.02229 0.48338 D89 0.51244 0.00024 0.02941 -0.01328 0.01591 0.52834 D90 2.53382 -0.00050 0.02280 -0.02297 -0.00058 2.53324 D91 -1.64805 0.00018 0.02381 -0.02569 -0.00201 -1.65006 D92 -0.85646 0.00382 0.09436 0.03884 0.13316 -0.72330 D93 -2.84362 0.00382 0.06250 0.02910 0.09128 -2.75235 D94 1.30765 0.00337 0.07308 0.04605 0.11901 1.42666 D95 1.33382 -0.00102 0.05788 0.00119 0.05915 1.39297 D96 -0.65334 -0.00102 0.02602 -0.00855 0.01727 -0.63607 D97 -2.78525 -0.00147 0.03660 0.00840 0.04500 -2.74026 D98 -2.97660 0.00084 0.06567 0.02382 0.08997 -2.88663 D99 1.31942 0.00084 0.03381 0.01408 0.04808 1.36751 D100 -0.81249 0.00039 0.04439 0.03103 0.07581 -0.73667 D101 -3.13051 0.00007 0.01259 0.00855 0.02124 -3.10928 D102 0.01831 0.00034 0.01509 0.01599 0.03106 0.04937 D103 -0.00091 -0.00000 0.00202 0.00763 0.00976 0.00885 D104 -3.13527 0.00027 0.00452 0.01507 0.01958 -3.11568 D105 0.05346 -0.00019 -0.00283 -0.01112 -0.01399 0.03946 D106 -3.09520 -0.00046 -0.00531 -0.01842 -0.02379 -3.11900 D107 3.12585 0.00127 0.02831 0.02997 0.05832 -3.09901 D108 -0.02281 0.00100 0.02583 0.02266 0.04852 0.02571 Item Value Threshold Converged? Maximum Force 0.014755 0.002500 NO RMS Force 0.002518 0.001667 NO Maximum Displacement 0.774527 0.010000 NO RMS Displacement 0.185935 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.940360 0.000000 3 P 2.911976 5.332258 0.000000 4 O 1.603334 1.629565 3.755986 0.000000 5 O 1.630166 4.099626 1.628885 2.482330 0.000000 6 O 3.614021 1.587565 5.515678 2.458153 4.676314 7 O 1.604073 3.465179 3.010569 2.489424 2.551713 8 O 3.116381 1.620653 5.910157 2.573796 4.644640 9 O 4.058933 6.510982 1.597435 4.883415 2.496649 10 O 3.618261 5.241288 1.612069 3.816583 2.527397 11 O 8.492557 6.865248 10.304221 7.949263 9.818993 12 O 7.851905 6.251973 9.127199 7.112665 8.868735 13 O 5.076624 4.049634 6.718961 4.681198 6.294422 14 O 1.470556 3.517692 3.948184 2.602329 2.582966 15 O 4.019027 1.470456 6.253182 2.578654 4.915169 16 O 3.299622 5.879046 1.476253 4.447183 2.609148 17 O 8.350207 7.481258 10.180744 8.294730 9.760711 18 N 7.636551 7.972673 9.602633 8.309901 9.049258 19 N 6.070840 5.394440 8.028165 6.077512 7.509011 20 N 7.692500 7.405094 9.654957 8.004390 9.155352 21 C 4.950859 2.644276 6.898454 3.856624 6.105323 22 C 6.220441 5.179521 7.953722 5.938924 7.531403 23 C 5.544434 3.861125 7.135773 4.735850 6.644250 24 C 7.131625 5.465955 9.034300 6.550523 8.470254 25 C 7.005313 5.126408 8.651672 6.182675 8.160870 26 C 7.387620 6.760630 9.312972 7.475054 8.834587 27 C 6.877654 6.957139 8.880108 7.386212 8.332061 28 C 4.997214 4.802446 7.055706 5.254858 6.469166 29 C 5.447205 5.681372 7.512132 5.992801 6.910297 30 H 2.180521 4.434349 2.700359 3.344783 2.680993 31 H 3.288751 2.178225 6.184299 2.919647 4.775347 32 H 4.271970 6.450034 2.180903 4.844293 2.643284 33 H 4.095438 5.599028 2.158338 4.308362 3.251628 34 H 8.646092 7.273138 10.464205 8.274549 10.011853 35 H 8.519379 6.926675 9.898447 7.851445 9.619424 36 H 8.620410 8.881471 10.529473 9.267556 10.024890 37 H 7.359311 8.027390 9.238682 8.197507 8.699452 38 H 5.659820 3.112445 7.458349 4.362868 6.663406 39 H 5.155841 2.738576 7.437810 4.166360 6.489726 40 H 6.864625 6.076847 8.282199 6.681310 8.061795 41 H 5.637481 4.199297 6.799593 4.805059 6.505296 42 H 6.953245 5.074259 9.136728 6.322356 8.387209 43 H 7.487629 5.249977 9.240136 6.479579 8.633813 44 H 4.010883 3.864832 6.093467 4.208974 5.470642 45 H 4.945887 5.624580 7.009532 5.719663 6.362934 6 7 8 9 10 6 O 0.000000 7 O 3.442814 0.000000 8 O 2.484900 3.473995 0.000000 9 O 6.895068 4.499440 7.131006 0.000000 10 O 5.124017 3.542567 6.171470 2.558383 0.000000 11 O 5.738713 7.571758 6.414290 11.877436 10.001810 12 O 4.773746 6.870630 6.403948 10.677784 8.471773 13 O 2.812978 4.049224 3.834737 8.292967 6.488904 14 O 4.527740 2.660357 3.140354 4.782881 4.938893 15 O 2.643846 4.828205 2.630269 7.219688 6.049472 16 O 5.879870 2.789798 6.141135 2.592918 2.623181 17 O 6.611403 7.285568 6.567473 11.734116 10.253865 18 N 7.885533 6.894813 6.523220 10.864900 10.376353 19 N 4.662278 5.071495 4.446296 9.559156 8.191527 20 N 6.928430 6.740770 6.152076 11.100883 10.085188 21 C 1.446896 4.620160 3.087144 8.316091 6.449705 22 C 4.077696 5.160668 4.651036 9.532056 7.821726 23 C 2.398404 4.768885 4.091177 8.660655 6.628997 24 C 4.365195 6.292489 5.048392 10.589481 8.761772 25 C 3.782543 6.214957 5.184229 10.184598 8.120668 26 C 6.063284 6.371237 5.702320 10.830573 9.535359 27 C 6.706157 6.028570 5.597626 10.246846 9.488509 28 C 4.370995 4.068773 3.690591 8.527715 7.431384 29 C 5.518103 4.638236 4.359672 8.878318 8.136307 30 H 4.381700 0.979571 4.372786 4.149363 3.496686 31 H 3.365905 3.968091 0.973030 7.254896 6.607339 32 H 6.938529 4.950826 7.221293 0.972525 2.729892 33 H 5.215561 3.626268 6.467761 3.232202 0.971846 34 H 6.219077 7.651873 6.641560 12.043118 10.286666 35 H 5.519540 7.503988 6.895942 11.467868 9.326229 36 H 8.718395 7.823220 7.440765 11.804383 11.275742 37 H 8.073474 6.696901 6.573335 10.408295 10.146474 38 H 2.072236 5.470908 3.864671 8.802808 6.829960 39 H 2.092759 4.940606 2.670661 8.832969 7.182766 40 H 4.862379 5.629564 5.635133 9.876875 8.096634 41 H 2.614950 4.788521 4.733343 8.309226 6.087724 42 H 4.240646 6.325354 4.493441 10.645091 8.961872 43 H 4.032374 6.890683 5.426784 10.721694 8.642297 44 H 3.438553 3.088085 2.929423 7.580216 6.413432 45 H 5.705395 4.301097 4.270907 8.269217 7.819294 11 12 13 14 15 11 O 0.000000 12 O 2.596828 0.000000 13 O 3.585440 3.065170 0.000000 14 O 9.002741 8.744077 5.829796 0.000000 15 O 7.663146 7.034717 5.256632 4.412484 0.000000 16 O 9.981612 8.967098 6.453986 4.178817 7.021964 17 O 2.643464 4.623615 4.060697 8.595417 8.549628 18 N 6.864962 8.412631 6.206373 7.178862 9.134211 19 N 3.347524 4.400638 2.360702 6.331069 6.592035 20 N 4.675042 6.402679 4.740529 7.604678 8.563918 21 C 4.539504 3.716344 2.419248 5.710770 3.340007 22 C 2.501165 2.937751 1.411403 6.777418 6.315452 23 C 3.598026 2.414253 1.443143 6.417279 4.778847 24 C 1.406332 2.395866 2.360852 7.660073 6.314189 25 C 2.383073 1.411990 2.383603 7.771018 5.852840 26 C 3.380086 5.058243 3.668723 7.522174 7.900985 27 C 5.618154 7.064126 4.875543 6.627567 8.155534 28 C 4.643167 5.370687 2.680778 5.114516 6.097255 29 C 5.661313 6.661071 4.036703 5.242023 6.940569 30 H 8.164446 7.465884 4.677676 3.045684 5.772520 31 H 7.198206 7.337825 4.771220 2.900679 2.800577 32 H 12.187972 10.923507 8.625454 4.987654 6.971625 33 H 9.661211 8.037025 6.204899 5.464090 6.525416 34 H 0.984908 3.332835 3.825466 9.066574 8.173344 35 H 1.922092 0.980139 3.536486 9.314679 7.715090 36 H 7.085593 8.810873 6.857135 8.187319 10.030665 37 H 7.677013 9.046863 6.619368 6.786933 9.203260 38 H 4.970058 3.880011 3.366104 6.468315 3.368198 39 H 4.327044 4.159396 2.694421 5.645203 3.344974 40 H 2.606971 2.822872 2.062525 7.508295 7.255063 41 H 4.328939 2.487394 2.069800 6.706297 5.096116 42 H 2.100382 3.336604 2.783224 7.315994 5.798884 43 H 2.855023 2.082520 3.307012 8.216864 5.706120 44 H 4.995186 5.233264 2.238142 4.302459 5.234053 45 H 6.664659 7.491842 4.668188 4.538779 6.877476 16 17 18 19 20 16 O 0.000000 17 O 9.543695 0.000000 18 N 8.746846 4.567585 0.000000 19 N 7.484045 2.285121 4.064401 0.000000 20 N 8.891081 2.280962 2.286932 2.396336 0.000000 21 C 7.144022 5.815224 7.802924 4.200711 6.507244 22 C 7.539253 2.671839 5.531415 1.484254 3.710260 23 C 7.132966 4.915709 7.492302 3.550157 5.926949 24 C 8.796602 2.964046 6.451740 2.576033 4.478867 25 C 8.588053 4.377264 7.766600 3.737702 5.886648 26 C 8.653942 1.234570 3.540175 1.431545 1.354103 27 C 8.095293 3.465448 1.359510 2.705911 1.324186 28 C 6.486639 3.523127 3.626096 1.364409 2.774055 29 C 6.811297 4.015826 2.415469 2.367631 2.423543 30 H 2.048444 7.659706 6.964303 5.520057 6.981226 31 H 6.470523 7.215869 6.670670 5.131547 6.579353 32 H 3.434406 12.208991 11.459337 10.004504 11.643415 33 H 2.645155 9.900210 10.250205 7.944348 9.840544 34 H 10.015577 1.732844 6.149248 2.991997 3.896693 35 H 9.651730 4.084147 8.212323 4.343335 6.077101 36 H 9.626217 4.620259 1.009745 4.604724 2.436663 37 H 8.348600 5.455478 1.007380 4.668632 3.196862 38 H 7.855606 6.608164 8.844872 5.189921 7.480110 39 H 7.628864 5.436386 7.219830 3.851017 5.982301 40 H 7.740610 2.569918 5.811303 2.085240 3.884152 41 H 6.844512 5.684941 8.276045 4.369563 6.740320 42 H 8.981948 3.308213 6.240627 2.689878 4.447838 43 H 9.319277 5.129272 8.507543 4.581565 6.651590 44 H 5.649359 4.357632 4.555968 2.079071 3.852156 45 H 6.300415 5.097687 2.696112 3.353914 3.399112 21 22 23 24 25 21 C 0.000000 22 C 3.383722 0.000000 23 C 1.518463 2.349569 0.000000 24 C 3.216173 1.555134 2.379887 0.000000 25 C 2.540528 2.391070 1.528737 1.540209 0.000000 26 C 5.477944 2.471612 4.753086 3.179471 4.582314 27 C 6.543494 4.172926 6.156068 5.132939 6.419550 28 C 4.320627 2.491972 3.980129 3.674325 4.598134 29 C 5.576445 3.734082 5.337038 4.849518 5.907008 30 H 5.521491 5.693705 5.517243 6.952788 6.929617 31 H 3.980080 5.500795 5.048366 5.867262 6.084727 32 H 8.376330 9.916643 8.853385 10.867969 10.380002 33 H 6.432509 7.497345 6.388700 8.493543 7.832953 34 H 5.141658 2.511080 4.175300 1.932568 3.180368 35 H 4.384751 2.996570 3.129951 2.262760 1.872355 36 H 8.533189 6.026478 8.128198 6.864971 8.253238 37 H 8.164033 6.123739 7.936869 7.145235 8.372832 38 H 1.094655 4.251119 2.150490 3.794163 2.804905 39 H 1.095226 3.323265 2.172107 2.998019 2.802403 40 H 4.228632 1.096722 2.945290 2.182132 2.823674 41 H 2.143993 3.105514 1.095374 3.285009 2.163956 42 H 3.065385 2.174432 2.765177 1.101132 2.178588 43 H 2.635904 3.367844 2.202510 2.208335 1.103574 44 H 3.646129 2.647712 3.462027 3.822171 4.403699 45 H 6.006024 4.617161 5.938178 5.754935 6.691113 26 27 28 29 30 26 C 0.000000 27 C 2.319938 0.000000 28 C 2.427229 2.380088 0.000000 29 C 2.785145 1.430537 1.361598 0.000000 30 H 6.722532 6.204765 4.474888 4.867286 0.000000 31 H 6.288871 5.904066 4.274335 4.695511 4.795546 32 H 11.321737 10.806451 8.997374 9.408348 4.767285 33 H 9.247356 9.323468 7.278467 8.030823 3.489090 34 H 2.658462 4.958907 4.350365 5.205075 8.165495 35 H 4.727753 6.895685 5.485706 6.691514 8.071791 36 H 3.788397 2.026095 4.402779 3.308752 7.871504 37 H 4.364099 2.061053 3.966174 2.625824 6.673987 38 H 6.398091 7.583286 5.399390 6.653614 6.382092 39 H 5.038081 6.009543 3.969698 5.121655 5.853664 40 H 2.651502 4.492326 3.119922 4.228445 6.025879 41 H 5.567317 6.944311 4.722238 6.071855 5.468245 42 H 3.309184 4.983522 3.596069 4.670170 7.059455 43 H 5.375501 7.187516 5.400770 6.678726 7.679929 44 H 3.380777 3.394948 1.080926 2.155033 3.617837 45 H 3.867129 2.204880 2.131666 1.082394 4.437352 31 32 33 34 35 31 H 0.000000 32 H 7.301434 0.000000 33 H 7.007525 3.561205 0.000000 34 H 7.384252 12.418582 9.926030 0.000000 35 H 7.797469 11.748841 8.880866 2.635021 0.000000 36 H 7.608374 12.418683 11.105016 6.280209 8.508471 37 H 6.630646 11.026452 10.065704 7.006858 8.928119 38 H 4.665456 8.762311 6.840817 5.709294 4.599241 39 H 3.471151 8.904570 7.227173 4.855770 4.632167 40 H 6.497364 10.324128 7.649677 2.466451 2.760725 41 H 5.698409 8.491126 5.758012 4.921845 3.389816 42 H 5.213762 10.874534 8.808289 2.514391 3.253108 43 H 6.265936 10.827827 8.431231 3.774103 2.447870 44 H 3.619112 8.007028 6.305811 4.894047 5.538759 45 H 4.442241 8.813415 7.800198 6.257700 7.609659 36 37 38 39 40 36 H 0.000000 37 H 1.727224 0.000000 38 H 9.553912 9.227956 0.000000 39 H 7.939225 7.615275 1.785789 0.000000 40 H 6.194465 6.426031 5.018048 4.327166 0.000000 41 H 8.917988 8.669976 2.475037 3.066900 3.410049 42 H 6.701596 6.918799 3.648838 2.487467 3.058452 43 H 8.994490 9.126781 2.509132 2.802850 3.887018 44 H 5.395718 4.746521 4.740568 3.455202 3.353493 45 H 3.688795 2.489766 7.084493 5.575707 5.136785 41 42 43 44 45 41 H 0.000000 42 H 3.816403 0.000000 43 H 2.771379 2.449528 0.000000 44 H 4.101195 3.753911 5.176547 0.000000 45 H 6.607895 5.517243 7.433098 2.515002 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.868916 0.606272 0.743664 2 15 0 -1.216962 -1.566265 1.837671 3 15 0 -4.835444 0.631977 -1.403826 4 8 0 -2.529853 -0.913248 1.126779 5 8 0 -4.374465 0.426645 0.144917 6 8 0 -0.431221 -2.054615 0.547520 7 8 0 -1.953876 0.829748 -0.554723 8 8 0 -0.323445 -0.295360 2.299128 9 8 0 -6.401157 0.899547 -1.234265 10 8 0 -4.709877 -0.858346 -2.005439 11 8 0 5.164725 -1.746994 -0.686818 12 8 0 3.441364 -3.166625 -2.012786 13 8 0 1.685513 -0.909669 -0.908975 14 8 0 -2.810050 1.569974 1.852875 15 8 0 -1.569052 -2.536739 2.884788 16 8 0 -4.096265 1.689425 -2.121279 17 8 0 5.326117 0.887443 -0.833782 18 7 0 3.546070 4.748294 0.835976 19 7 0 3.109913 0.863748 -0.277318 20 7 0 4.460967 2.821937 0.010042 21 6 0 0.908300 -2.592786 0.645316 22 6 0 3.026772 -0.470460 -0.922289 23 6 0 1.614547 -2.331670 -0.673306 24 6 0 3.839192 -1.606594 -0.238466 25 6 0 3.052472 -2.850349 -0.692768 26 6 0 4.376625 1.524443 -0.368102 27 6 0 3.379826 3.462105 0.428121 28 6 0 1.995676 1.553422 0.102734 29 6 0 2.085624 2.855743 0.489797 30 1 0 -2.300335 1.526682 -1.149542 31 1 0 -0.656239 0.100117 3.123527 32 1 0 -6.863912 0.217075 -0.718615 33 1 0 -4.211143 -0.853751 -2.839542 34 1 0 5.509461 -0.835671 -0.830663 35 1 0 4.387605 -2.911236 -2.004036 36 1 0 4.440514 5.175018 0.642430 37 1 0 2.749430 5.355320 0.944141 38 1 0 0.836522 -3.671313 0.818216 39 1 0 1.439862 -2.127197 1.482089 40 1 0 3.370331 -0.345213 -1.956252 41 1 0 1.039879 -2.789772 -1.485550 42 1 0 3.760333 -1.488630 0.853485 43 1 0 3.202432 -3.709452 -0.016505 44 1 0 1.065079 1.004431 0.071109 45 1 0 1.209491 3.403353 0.812427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1940659 0.0769355 0.0671537 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3816.4800589682 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28321855 A.U. after 14 cycles Convg = 0.9204D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009871706 RMS 0.001716429 Step number 22 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 9.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00251 0.00378 0.00399 0.00989 0.01081 Eigenvalues --- 0.01352 0.01879 0.02312 0.02578 0.02602 Eigenvalues --- 0.02646 0.02720 0.02884 0.02901 0.03241 Eigenvalues --- 0.03389 0.03765 0.03889 0.04266 0.04341 Eigenvalues --- 0.04940 0.05215 0.05291 0.05336 0.05368 Eigenvalues --- 0.05405 0.05430 0.05461 0.05526 0.05621 Eigenvalues --- 0.05730 0.05863 0.05996 0.06143 0.06244 Eigenvalues --- 0.07253 0.07517 0.07829 0.08586 0.10729 Eigenvalues --- 0.11663 0.13422 0.13521 0.13855 0.13996 Eigenvalues --- 0.14270 0.14573 0.14698 0.14844 0.15018 Eigenvalues --- 0.15433 0.15983 0.15993 0.16000 0.16003 Eigenvalues --- 0.16008 0.16028 0.16100 0.16365 0.16413 Eigenvalues --- 0.16698 0.17090 0.17406 0.18899 0.20012 Eigenvalues --- 0.20827 0.21299 0.21453 0.21629 0.21843 Eigenvalues --- 0.21967 0.22251 0.22541 0.22680 0.23032 Eigenvalues --- 0.24544 0.24653 0.24924 0.25001 0.25070 Eigenvalues --- 0.25682 0.26785 0.27351 0.28599 0.31557 Eigenvalues --- 0.33773 0.33972 0.34283 0.34295 0.34351 Eigenvalues --- 0.34630 0.37645 0.38561 0.39924 0.40720 Eigenvalues --- 0.42665 0.46551 0.47784 0.48865 0.49109 Eigenvalues --- 0.50691 0.50828 0.53164 0.54177 0.58144 Eigenvalues --- 0.58637 0.60741 0.61066 0.61596 0.65016 Eigenvalues --- 0.67861 0.72891 0.76986 0.77119 0.77190 Eigenvalues --- 0.78968 0.87453 0.92131 0.93121 0.93936 Eigenvalues --- 0.94812 0.96124 0.97507 0.98401 0.99908 Eigenvalues --- 1.00152 1.00377 1.01709 1.396391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72139 1.00712 -0.64741 -0.08110 Cosine: 0.905 > 0.710 Length: 0.915 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.16638595 RMS(Int)= 0.00491090 Iteration 2 RMS(Cart)= 0.01256054 RMS(Int)= 0.00034812 Iteration 3 RMS(Cart)= 0.00005671 RMS(Int)= 0.00034725 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034725 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02986 0.00530 -0.00023 0.00773 0.00751 3.03737 R2 3.08057 0.00483 0.00028 0.00548 0.00577 3.08633 R3 3.03126 -0.00233 0.00104 -0.00481 -0.00377 3.02749 R4 2.77895 -0.00004 0.00006 0.00016 0.00022 2.77917 R5 3.07943 0.00379 0.00014 0.00439 0.00453 3.08396 R6 3.00006 0.00173 0.00004 0.00253 0.00257 3.00264 R7 3.06259 -0.00271 0.00034 -0.00202 -0.00167 3.06092 R8 2.77876 0.00077 -0.00006 0.00123 0.00117 2.77993 R9 3.07815 0.00010 0.00124 -0.00143 -0.00019 3.07796 R10 3.01872 -0.00296 0.00059 -0.00163 -0.00104 3.01768 R11 3.04637 -0.00226 0.00091 -0.00306 -0.00215 3.04422 R12 2.78971 0.00267 -0.00021 0.00263 0.00242 2.79213 R13 2.73424 -0.00041 0.00050 -0.00043 0.00007 2.73431 R14 1.85112 0.00310 0.00002 0.00450 0.00453 1.85565 R15 1.83876 0.00067 0.00062 0.00133 0.00195 1.84071 R16 1.83781 0.00038 0.00070 0.00059 0.00129 1.83909 R17 1.83652 0.00066 0.00090 0.00105 0.00195 1.83847 R18 2.65758 -0.00438 -0.00046 0.00248 0.00201 2.65960 R19 1.86121 0.00219 -0.00120 0.00411 0.00291 1.86412 R20 2.66827 0.00162 0.00060 0.00181 0.00240 2.67068 R21 1.85219 0.00074 -0.00093 0.00666 0.00572 1.85792 R22 2.66716 -0.00002 -0.00083 -0.00273 -0.00298 2.66419 R23 2.72715 -0.00248 0.00150 -0.00913 -0.00746 2.71969 R24 2.33300 0.00566 0.00022 0.00467 0.00489 2.33788 R25 2.56910 0.00054 0.00106 -0.00068 0.00038 2.56948 R26 1.90814 0.00092 0.00091 0.00023 0.00115 1.90929 R27 1.90367 0.00100 0.00083 0.00038 0.00121 1.90488 R28 2.80483 -0.00342 -0.00089 -0.00384 -0.00473 2.80011 R29 2.70523 -0.00062 0.00098 -0.00497 -0.00381 2.70141 R30 2.57836 -0.00156 0.00120 -0.00455 -0.00317 2.57519 R31 2.55888 0.00102 0.00219 -0.00260 -0.00042 2.55846 R32 2.50235 0.00153 -0.00027 0.00358 0.00312 2.50547 R33 2.86948 0.00194 -0.00194 -0.00158 -0.00352 2.86596 R34 2.06860 0.00021 -0.00004 0.00047 0.00043 2.06902 R35 2.06968 -0.00066 -0.00017 -0.00013 -0.00030 2.06937 R36 2.93878 -0.00224 -0.00016 -0.00568 -0.00556 2.93322 R37 2.07250 0.00001 -0.00025 -0.00094 -0.00119 2.07132 R38 2.88889 0.00184 0.00003 0.01046 0.01002 2.89892 R39 2.06996 -0.00038 -0.00063 0.00191 0.00127 2.07123 R40 2.91057 0.00282 0.00008 0.01456 0.01413 2.92470 R41 2.08084 0.00025 0.00096 -0.00430 -0.00333 2.07751 R42 2.08545 -0.00158 0.00008 -0.00115 -0.00107 2.08438 R43 2.70332 -0.00026 0.00123 -0.00050 0.00055 2.70387 R44 2.57305 -0.00115 -0.00040 -0.00013 -0.00052 2.57253 R45 2.04265 0.00114 0.00090 0.00261 0.00351 2.04616 R46 2.04543 0.00067 0.00104 0.00003 0.00107 2.04650 A1 1.75040 -0.00110 -0.00123 -0.00016 -0.00142 1.74899 A2 1.77707 0.00141 -0.00253 0.00927 0.00672 1.78379 A3 2.01792 0.00012 0.00107 -0.00469 -0.00364 2.01428 A4 1.81821 0.00112 0.00342 -0.00126 0.00216 1.82036 A5 1.96733 0.00064 -0.00173 0.00034 -0.00141 1.96592 A6 2.09025 -0.00197 0.00091 -0.00249 -0.00158 2.08867 A7 1.73909 -0.00066 -0.00037 0.00090 0.00054 1.73963 A8 1.82777 -0.00068 0.00113 -0.00289 -0.00176 1.82601 A9 1.96299 0.00059 -0.00047 0.00062 0.00014 1.96313 A10 1.77189 -0.00034 -0.00148 -0.00291 -0.00440 1.76750 A11 2.08770 0.00012 -0.00008 0.00018 0.00010 2.08780 A12 2.03399 0.00064 0.00120 0.00321 0.00440 2.03839 A13 1.76968 0.00065 -0.00246 0.00696 0.00450 1.77418 A14 1.78877 0.00061 0.00027 -0.00208 -0.00180 1.78697 A15 1.99399 -0.00041 0.00304 -0.00263 0.00042 1.99441 A16 1.84503 -0.00059 -0.00088 0.00322 0.00234 1.84737 A17 2.00686 0.00021 -0.00166 -0.00228 -0.00394 2.00292 A18 2.02844 -0.00032 0.00124 -0.00186 -0.00060 2.02784 A19 2.28419 -0.00352 0.00548 -0.01804 -0.01255 2.27163 A20 2.21018 -0.00110 0.00764 -0.00366 0.00399 2.21417 A21 2.11495 -0.00233 0.00264 -0.01099 -0.00835 2.10660 A22 1.97020 -0.00173 -0.00022 -0.00212 -0.00234 1.96786 A23 1.95132 0.00050 -0.00024 0.00076 0.00052 1.95184 A24 1.98790 0.00029 -0.00136 0.00291 0.00155 1.98945 A25 1.93467 0.00070 -0.00074 0.00406 0.00332 1.93800 A26 1.85886 -0.00525 0.00466 -0.02227 -0.01761 1.84125 A27 1.77132 0.00987 0.00189 0.02280 0.02469 1.79601 A28 1.93360 -0.00022 0.00259 0.00168 0.00301 1.93661 A29 2.03827 -0.00005 0.00033 0.00117 0.00139 2.03965 A30 2.10086 0.00019 0.00055 0.00251 0.00295 2.10381 A31 2.05605 -0.00006 0.00076 0.00062 0.00125 2.05730 A32 2.02292 0.00491 -0.00397 0.01054 0.00487 2.02779 A33 2.12901 -0.00607 0.00283 0.00215 0.00332 2.13232 A34 2.10248 0.00142 -0.00002 0.00979 0.00889 2.11138 A35 2.09503 0.00082 -0.00072 0.00141 0.00068 2.09571 A36 1.88382 -0.00200 -0.00369 -0.00294 -0.00668 1.87714 A37 1.89277 0.00042 0.00503 0.00334 0.00838 1.90115 A38 1.92074 0.00013 -0.00155 -0.00718 -0.00880 1.91194 A39 1.91462 0.00213 0.00073 0.00981 0.01051 1.92513 A40 1.94403 -0.00020 -0.00114 -0.00439 -0.00561 1.93842 A41 1.90709 -0.00045 0.00083 0.00156 0.00238 1.90947 A42 1.90589 -0.00410 -0.00360 -0.01090 -0.01402 1.89188 A43 1.83896 0.00302 0.00091 0.01801 0.01824 1.85720 A44 1.91997 0.00039 -0.00203 0.01723 0.01503 1.93500 A45 2.02236 -0.00098 -0.00131 -0.02279 -0.02386 1.99850 A46 1.86447 0.00202 0.00262 0.00084 0.00342 1.86789 A47 1.91170 -0.00040 0.00310 -0.00050 0.00236 1.91406 A48 1.91147 0.00050 -0.00862 -0.00107 -0.00922 1.90225 A49 1.86083 -0.00128 -0.00037 0.01446 0.01281 1.87364 A50 1.89314 -0.00038 0.00500 -0.01320 -0.00773 1.88541 A51 1.97163 0.00045 0.00257 -0.00697 -0.00395 1.96768 A52 1.90499 -0.00034 -0.00134 0.01219 0.01063 1.91562 A53 1.91998 0.00101 0.00292 -0.00600 -0.00296 1.91702 A54 2.00992 0.00019 -0.00024 -0.02217 -0.02201 1.98791 A55 1.88261 0.00381 0.00541 0.00516 0.01147 1.89408 A56 1.97616 -0.00250 -0.00043 -0.01570 -0.01666 1.95950 A57 1.76543 -0.00336 0.00524 0.00861 0.01216 1.77760 A58 1.89692 0.00160 -0.00364 0.00876 0.00501 1.90193 A59 1.92030 0.00026 -0.00572 0.02016 0.01448 1.93478 A60 1.92512 -0.00276 0.00136 0.00421 0.00586 1.93098 A61 1.89225 0.00246 0.00085 0.01533 0.01663 1.90889 A62 1.94022 0.00033 -0.00497 0.00008 -0.00535 1.93487 A63 1.77492 0.00153 -0.00025 0.02125 0.01879 1.79371 A64 1.96507 -0.00029 0.00323 -0.02575 -0.02188 1.94319 A65 1.95895 -0.00115 0.00016 -0.01222 -0.01129 1.94765 A66 2.05592 0.00363 -0.00261 0.00329 0.00040 2.05632 A67 2.15535 -0.00135 0.00258 0.00334 0.00564 2.16100 A68 2.07104 -0.00219 0.00006 -0.00558 -0.00530 2.06574 A69 2.04008 -0.00023 0.00018 -0.00191 -0.00166 2.03843 A70 2.09290 0.00045 -0.00074 0.00081 0.00014 2.09304 A71 2.14998 -0.00022 0.00057 0.00108 0.00148 2.15146 A72 2.10447 0.00106 -0.00024 -0.00232 -0.00230 2.10218 A73 2.02439 -0.00066 0.00037 0.00099 0.00108 2.02547 A74 2.15432 -0.00040 0.00014 0.00127 0.00112 2.15544 A75 2.04084 -0.00093 0.00029 -0.00223 -0.00193 2.03891 A76 2.13023 0.00106 0.00051 0.00070 0.00120 2.13142 A77 2.11199 -0.00013 -0.00077 0.00153 0.00075 2.11274 D1 -3.09718 0.00078 0.00370 -0.02271 -0.01903 -3.11621 D2 1.31860 -0.00045 0.00108 -0.02369 -0.02262 1.29598 D3 -0.97673 0.00088 0.00123 -0.02477 -0.02352 -1.00025 D4 -1.96043 -0.00034 0.00021 0.03758 0.03780 -1.92263 D5 -0.12603 0.00110 -0.00201 0.04706 0.04506 -0.08097 D6 2.16668 -0.00012 0.00062 0.04309 0.04370 2.21038 D7 2.69809 -0.00102 0.01540 -0.06548 -0.05008 2.64801 D8 0.88380 -0.00059 0.01658 -0.06786 -0.05129 0.83251 D9 -1.33465 -0.00101 0.01518 -0.06532 -0.05012 -1.38478 D10 -1.69506 -0.00014 0.00554 0.01368 0.01922 -1.67584 D11 0.13269 -0.00088 0.00413 0.01016 0.01429 0.14698 D12 2.35781 -0.00018 0.00613 0.01253 0.01867 2.37648 D13 3.02449 -0.00072 0.00327 -0.02511 -0.02185 3.00265 D14 1.15138 0.00025 0.00254 -0.02163 -0.01909 1.13229 D15 -1.11444 -0.00041 0.00232 -0.02350 -0.02118 -1.13562 D16 1.38803 0.00051 0.00538 -0.03758 -0.03220 1.35583 D17 -3.09195 -0.00049 0.00484 -0.03832 -0.03349 -3.12544 D18 -0.79291 -0.00015 0.00431 -0.03825 -0.03394 -0.82685 D19 -2.75937 0.00073 -0.00917 0.01686 0.00768 -2.75168 D20 1.61927 0.00098 -0.00757 0.01192 0.00435 1.62362 D21 -0.59015 0.00120 -0.01122 0.01737 0.00615 -0.58400 D22 -0.92698 -0.00024 0.00434 -0.01688 -0.01254 -0.93953 D23 0.93372 0.00048 0.00352 -0.01571 -0.01219 0.92153 D24 -3.08747 -0.00029 0.00321 -0.01721 -0.01400 -3.10147 D25 -2.28036 0.00036 0.00116 -0.04437 -0.04322 -2.32358 D26 2.15601 -0.00038 0.00399 -0.05217 -0.04818 2.10783 D27 -0.09333 0.00009 0.00605 -0.05046 -0.04442 -0.13774 D28 -2.66583 0.00098 0.02387 -0.05126 -0.02739 -2.69322 D29 1.54424 -0.00067 0.02238 -0.06315 -0.04080 1.50344 D30 -0.54101 -0.00045 0.01925 -0.06284 -0.04355 -0.58457 D31 0.67387 0.00121 -0.03337 0.12040 0.08756 0.76143 D32 2.63004 -0.00038 -0.02423 0.12235 0.09773 2.72777 D33 -1.52395 0.00103 -0.02797 0.14136 0.11325 -1.41070 D34 2.52613 0.00135 0.03045 0.05478 0.08431 2.61044 D35 0.59670 -0.00037 0.02924 0.01976 0.05009 0.64679 D36 -1.56452 -0.00084 0.03209 0.02453 0.05645 -1.50807 D37 -2.48777 0.00094 0.02226 -0.00375 0.01854 -2.46923 D38 -0.30451 -0.00075 0.01915 -0.02645 -0.00721 -0.31172 D39 1.75450 0.00066 0.02230 -0.00830 0.01409 1.76859 D40 2.02311 -0.00023 -0.01586 0.08083 0.06500 2.08811 D41 -0.11554 -0.00027 -0.01395 0.08105 0.06738 -0.04816 D42 -2.18257 -0.00058 -0.01909 0.08714 0.06801 -2.11456 D43 0.18071 -0.00005 -0.00162 0.00526 0.00360 0.18431 D44 -2.98290 0.00012 -0.00264 0.00435 0.00170 -2.98120 D45 2.87450 0.00012 0.00183 0.01569 0.01753 2.89203 D46 -0.28911 0.00029 0.00082 0.01478 0.01564 -0.27347 D47 -3.00373 0.00071 0.01282 -0.01635 -0.00352 -3.00725 D48 1.20720 0.00049 0.01507 -0.01644 -0.00135 1.20585 D49 -0.92796 0.00011 0.00997 -0.00128 0.00866 -0.91929 D50 -0.11670 0.00215 0.00597 0.08269 0.08866 -0.02804 D51 -2.18895 0.00193 0.00822 0.08259 0.09083 -2.09813 D52 1.95908 0.00155 0.00312 0.09776 0.10084 2.05992 D53 -0.13619 -0.00119 -0.00320 0.03728 0.03406 -0.10213 D54 2.96213 0.00107 -0.00260 0.06334 0.06070 3.02283 D55 -3.02737 -0.00142 0.00289 -0.05894 -0.05606 -3.08344 D56 0.07095 0.00084 0.00350 -0.03289 -0.02942 0.04153 D57 -2.95485 -0.00220 0.00348 -0.07100 -0.06771 -3.02256 D58 0.18385 -0.00142 0.01094 -0.09046 -0.07963 0.10423 D59 -0.07917 -0.00027 -0.00442 0.03249 0.02818 -0.05099 D60 3.05953 0.00050 0.00304 0.01303 0.01627 3.07580 D61 3.07253 0.00167 -0.00092 0.04307 0.04212 3.11465 D62 -0.02317 -0.00086 -0.00144 0.01545 0.01392 -0.00924 D63 3.10285 0.00049 -0.00080 0.00143 0.00065 3.10350 D64 -0.01594 0.00031 0.00027 0.00238 0.00264 -0.01330 D65 1.06445 -0.00075 -0.01559 -0.04709 -0.06228 1.00217 D66 3.13564 -0.00174 -0.02054 -0.03405 -0.05491 3.08073 D67 -1.00573 -0.00038 -0.01604 -0.03767 -0.05371 -1.05944 D68 3.12359 -0.00022 -0.01128 -0.03932 -0.05024 3.07335 D69 -1.08841 -0.00121 -0.01624 -0.02628 -0.04287 -1.13127 D70 1.05341 0.00015 -0.01174 -0.02990 -0.04167 1.01174 D71 -1.04589 0.00051 -0.01059 -0.03361 -0.04385 -1.08974 D72 1.02530 -0.00047 -0.01555 -0.02057 -0.03648 0.98882 D73 -3.11607 0.00088 -0.01105 -0.02420 -0.03528 3.13184 D74 2.61606 0.00259 -0.00611 -0.04042 -0.04687 2.56919 D75 0.59182 0.00004 -0.01570 -0.04196 -0.05796 0.53386 D76 -1.42914 0.00071 -0.01014 -0.07201 -0.08216 -1.51130 D77 -1.55846 -0.00100 -0.01073 -0.05499 -0.06597 -1.62444 D78 2.70048 -0.00355 -0.02033 -0.05654 -0.07706 2.62342 D79 0.67952 -0.00287 -0.01476 -0.08658 -0.10127 0.57826 D80 0.55149 0.00067 -0.00577 -0.07031 -0.07624 0.47526 D81 -1.47275 -0.00188 -0.01536 -0.07186 -0.08732 -1.56007 D82 2.78948 -0.00121 -0.00980 -0.10190 -0.11153 2.67795 D83 -1.52101 -0.00186 0.00052 -0.13314 -0.13250 -1.65352 D84 0.48388 0.00061 0.00222 -0.10330 -0.10119 0.38270 D85 2.58377 0.00003 0.00372 -0.11742 -0.11400 2.46977 D86 2.66178 -0.00189 0.00986 -0.13731 -0.12723 2.53456 D87 -1.61650 0.00058 0.01157 -0.10747 -0.09592 -1.71242 D88 0.48338 0.00000 0.01306 -0.12158 -0.10872 0.37466 D89 0.52834 -0.00250 0.00776 -0.14379 -0.13602 0.39232 D90 2.53324 -0.00003 0.00947 -0.11395 -0.10471 2.42853 D91 -1.65006 -0.00060 0.01096 -0.12806 -0.11751 -1.76757 D92 -0.72330 -0.00149 0.00438 0.12890 0.13341 -0.58989 D93 -2.75235 -0.00007 0.00260 0.10804 0.11053 -2.64181 D94 1.42666 -0.00009 -0.00122 0.13170 0.13074 1.55740 D95 1.39297 -0.00132 0.00922 0.11024 0.11946 1.51243 D96 -0.63607 0.00009 0.00744 0.08939 0.09658 -0.53949 D97 -2.74026 0.00008 0.00363 0.11304 0.11679 -2.62347 D98 -2.88663 -0.00106 0.00505 0.13218 0.13716 -2.74947 D99 1.36751 0.00035 0.00327 0.11132 0.11429 1.48179 D100 -0.73667 0.00033 -0.00054 0.13498 0.13449 -0.60218 D101 -3.10928 0.00021 -0.00000 -0.00222 -0.00220 -3.11148 D102 0.04937 -0.00045 -0.00197 -0.00195 -0.00390 0.04547 D103 0.00885 0.00039 -0.00109 -0.00323 -0.00427 0.00458 D104 -3.11568 -0.00026 -0.00305 -0.00296 -0.00597 -3.12165 D105 0.03946 -0.00043 0.00315 -0.01491 -0.01171 0.02775 D106 -3.11900 0.00023 0.00512 -0.01519 -0.01003 -3.12903 D107 -3.09901 -0.00127 -0.00496 0.00605 0.00112 -3.09789 D108 0.02571 -0.00061 -0.00299 0.00577 0.00280 0.02852 Item Value Threshold Converged? Maximum Force 0.009872 0.002500 NO RMS Force 0.001716 0.001667 NO Maximum Displacement 0.535593 0.010000 NO RMS Displacement 0.160756 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937642 0.000000 3 P 2.917529 5.314085 0.000000 4 O 1.607306 1.631962 3.742132 0.000000 5 O 1.633217 4.104326 1.628786 2.486247 0.000000 6 O 3.603175 1.588927 5.478397 2.461593 4.670496 7 O 1.602079 3.455119 3.018520 2.497752 2.554709 8 O 3.102658 1.619767 5.891935 2.573249 4.637617 9 O 4.065130 6.516167 1.596886 4.887465 2.500740 10 O 3.623102 5.209287 1.610931 3.788808 2.524608 11 O 8.399306 6.931202 10.103179 7.943908 9.704775 12 O 7.870467 6.240704 9.121506 7.125666 8.886523 13 O 4.978952 4.018932 6.545132 4.610778 6.169596 14 O 1.470674 3.515624 3.967587 2.602863 2.584451 15 O 4.025488 1.471075 6.244227 2.581316 4.933253 16 O 3.305607 5.843678 1.477531 4.425417 2.610469 17 O 8.148100 7.490571 9.836901 8.200242 9.510541 18 N 7.298596 7.816994 9.195368 8.066562 8.666207 19 N 5.873086 5.362350 7.727001 5.960041 7.274465 20 N 7.411825 7.331078 9.261786 7.829699 8.827442 21 C 4.927689 2.639281 6.855967 3.856193 6.093846 22 C 6.088721 5.175131 7.720612 5.868264 7.366704 23 C 5.521161 3.859028 7.073617 4.732133 6.619012 24 C 7.063713 5.527920 8.893941 6.559325 8.394986 25 C 6.959191 5.116056 8.586501 6.173944 8.127812 26 C 7.158283 6.733460 8.959138 7.347542 8.559852 27 C 6.565480 6.824677 8.493862 7.166857 7.980827 28 C 4.755691 4.674870 6.768446 5.067929 6.206899 29 C 5.141010 5.509389 7.177548 5.755206 6.582750 30 H 2.178910 4.425505 2.685275 3.344169 2.661723 31 H 3.253984 2.178517 6.152833 2.904003 4.749398 32 H 4.286904 6.475688 2.181917 4.863475 2.655288 33 H 4.129423 5.585308 2.160297 4.302985 3.265681 34 H 8.512303 7.316849 10.211534 8.236188 9.848226 35 H 8.568133 6.962344 9.904345 7.900134 9.659276 36 H 8.275481 8.743511 10.088355 9.029473 9.624345 37 H 6.992953 7.826998 8.829463 7.916522 8.288569 38 H 5.650470 3.094841 7.447066 4.369897 6.677231 39 H 5.099159 2.732764 7.367941 4.149608 6.450081 40 H 6.715365 6.059960 8.005588 6.591820 7.864029 41 H 5.684104 4.225929 6.806719 4.850805 6.547528 42 H 6.958703 5.247646 9.085044 6.432754 8.401306 43 H 7.395319 5.179352 9.181064 6.434667 8.584949 44 H 3.801900 3.700503 5.870078 4.013674 5.251632 45 H 4.608599 5.393395 6.694053 5.436521 6.015553 6 7 8 9 10 6 O 0.000000 7 O 3.422561 0.000000 8 O 2.480791 3.447775 0.000000 9 O 6.880849 4.497786 7.125094 0.000000 10 O 5.090926 3.584283 6.148388 2.559299 0.000000 11 O 5.767016 7.393344 6.469822 11.689683 9.848509 12 O 4.765409 6.899619 6.406937 10.680696 8.487131 13 O 2.756078 3.919080 3.844765 8.126709 6.336246 14 O 4.520023 2.657491 3.130061 4.796007 4.945316 15 O 2.645642 4.824491 2.633582 7.244088 6.009641 16 O 5.806856 2.774874 6.112672 2.590253 2.622774 17 O 6.587101 6.990727 6.595082 11.379954 9.974021 18 N 7.741130 6.530271 6.388982 10.410885 10.041230 19 N 4.598308 4.792753 4.451468 9.255529 7.937013 20 N 6.837526 6.386960 6.102256 10.682387 9.762340 21 C 1.446934 4.581185 3.063468 8.297442 6.421721 22 C 4.043212 4.964532 4.676356 9.303563 7.625391 23 C 2.391079 4.731578 4.090497 8.614312 6.588925 24 C 4.404962 6.155128 5.088528 10.464546 8.667732 25 C 3.779293 6.146819 5.142953 10.137362 8.097618 26 C 6.006583 6.054594 5.701898 10.464554 9.243327 27 C 6.574323 5.670391 5.489462 9.829221 9.169201 28 C 4.234129 3.779874 3.600691 8.232654 7.183800 29 C 5.358537 4.307307 4.213226 8.519980 7.854002 30 H 4.355822 0.981966 4.362659 4.115765 3.518752 31 H 3.364406 3.923851 0.974061 7.234549 6.567590 32 H 6.952448 4.964573 7.231795 0.973206 2.728110 33 H 5.195632 3.705110 6.473064 3.217704 0.972879 34 H 6.227463 7.430697 6.682990 11.794999 10.089061 35 H 5.549779 7.551847 6.952390 11.480525 9.348957 36 H 8.586855 7.441452 7.324540 11.310570 10.915144 37 H 7.904132 6.337093 6.394748 9.940354 9.809716 38 H 2.078495 5.455153 3.819204 8.821063 6.833495 39 H 2.086389 4.854229 2.623210 8.787324 7.132742 40 H 4.820342 5.422414 5.657868 9.596630 7.859918 41 H 2.640629 4.840467 4.769886 8.329823 6.109258 42 H 4.391793 6.241469 4.603834 10.615622 8.967167 43 H 3.999112 6.785613 5.275955 10.687922 8.646919 44 H 3.267880 2.859500 2.815681 7.353967 6.209144 45 H 5.513581 3.988855 4.059891 7.920266 7.549848 11 12 13 14 15 11 O 0.000000 12 O 2.582717 0.000000 13 O 3.572656 3.161455 0.000000 14 O 8.936487 8.766589 5.769633 0.000000 15 O 7.796868 6.994896 5.237760 4.418512 0.000000 16 O 9.677922 8.921508 6.234126 4.220599 6.998236 17 O 2.657897 4.755940 4.057516 8.433222 8.628487 18 N 6.842636 8.522796 6.187117 6.846543 9.015168 19 N 3.339241 4.500992 2.345581 6.180197 6.607844 20 N 4.668301 6.524291 4.725303 7.355131 8.547791 21 C 4.622020 3.687862 2.406642 5.685936 3.342652 22 C 2.481953 3.049909 1.409826 6.686417 6.346509 23 C 3.601522 2.424625 1.439196 6.401874 4.776570 24 C 1.407397 2.417358 2.373463 7.606573 6.427947 25 C 2.400009 1.413262 2.396132 7.718202 5.856206 26 C 3.381057 5.179177 3.657498 7.333763 7.935349 27 C 5.597901 7.173785 4.856090 6.335288 8.064725 28 C 4.614852 5.453860 2.658934 4.915054 5.999281 29 C 5.632199 6.753343 4.015941 4.955687 6.795040 30 H 7.946980 7.498010 4.541031 3.060742 5.768590 31 H 7.278589 7.345309 4.785065 2.863501 2.816074 32 H 12.063104 10.951584 8.490969 4.998579 7.016715 33 H 9.496708 8.069211 6.067894 5.504447 6.495812 34 H 0.986449 3.397522 3.818870 8.963135 8.286015 35 H 1.946874 0.983168 3.684231 9.375893 7.727531 36 H 7.074278 8.938082 6.840703 7.851372 9.938281 37 H 7.655267 9.165957 6.603643 6.409086 9.023388 38 H 5.094816 3.825740 3.359630 6.444818 3.346324 39 H 4.448476 4.129709 2.695656 5.585461 3.373239 40 H 2.562340 3.017692 2.071213 7.405389 7.268444 41 H 4.273039 2.464106 2.061282 6.756973 5.099113 42 H 2.088578 3.340976 2.840601 7.317768 6.045637 43 H 2.925644 2.079447 3.277679 8.087543 5.656537 44 H 4.961333 5.293966 2.212802 4.145467 5.086867 45 H 6.630027 7.575766 4.647828 4.196562 6.654942 16 17 18 19 20 16 O 0.000000 17 O 9.098404 0.000000 18 N 8.310340 4.573507 0.000000 19 N 7.112601 2.285772 4.058527 0.000000 20 N 8.424275 2.286451 2.287340 2.390627 0.000000 21 C 7.055951 5.864205 7.711959 4.195951 6.480472 22 C 7.235100 2.673938 5.531536 1.481752 3.710395 23 C 7.020306 4.924669 7.441676 3.530283 5.900747 24 C 8.568295 2.958975 6.382647 2.552029 4.433118 25 C 8.457720 4.409404 7.703055 3.719361 5.861295 26 C 8.213840 1.237155 3.540859 1.429526 1.353879 27 C 7.665969 3.472391 1.359711 2.699595 1.325839 28 C 6.171044 3.528352 3.625364 1.362734 2.774431 29 C 6.462901 4.023840 2.415994 2.364384 2.426203 30 H 2.019024 7.313454 6.580682 5.217258 6.588640 31 H 6.437066 7.262565 6.525066 5.151153 6.539115 32 H 3.434215 11.916329 11.033483 9.746154 11.273210 33 H 2.649743 9.621553 9.965490 7.704996 9.542389 34 H 9.659608 1.745347 6.134733 2.985134 3.892301 35 H 9.614229 4.309197 8.412424 4.527712 6.290120 36 H 9.140609 4.627920 1.010352 4.599020 2.437763 37 H 7.938671 5.467127 1.008020 4.665138 3.200705 38 H 7.797146 6.689479 8.757336 5.199435 7.471472 39 H 7.510646 5.520038 7.117645 3.870069 5.967929 40 H 7.388842 2.555401 5.853360 2.085167 3.905344 41 H 6.805673 5.655207 8.247322 4.338366 6.709626 42 H 8.826505 3.224720 6.066149 2.631103 4.303544 43 H 9.189170 5.144038 8.330435 4.502273 6.551817 44 H 5.426273 4.362533 4.558086 2.079777 3.854237 45 H 6.012971 5.106622 2.698014 3.351898 3.402613 21 22 23 24 25 21 C 0.000000 22 C 3.405338 0.000000 23 C 1.516601 2.347447 0.000000 24 C 3.300639 1.552192 2.407979 0.000000 25 C 2.540073 2.406483 1.534040 1.547685 0.000000 26 C 5.488710 2.471530 4.742162 3.153514 4.579880 27 C 6.466750 4.172752 6.109861 5.070004 6.364231 28 C 4.228241 2.490589 3.925258 3.618604 4.533263 29 C 5.463104 3.734693 5.277383 4.782301 5.833129 30 H 5.479963 5.474444 5.473057 6.790010 6.854371 31 H 3.967709 5.537549 5.053338 5.923682 6.051632 32 H 8.390777 9.732706 8.840096 10.797473 10.373815 33 H 6.416299 7.307965 6.360220 8.399649 7.822023 34 H 5.210717 2.500703 4.183076 1.922417 3.207588 35 H 4.401406 3.183996 3.174257 2.328729 1.893281 36 H 8.463112 6.029118 8.088391 6.805871 8.208000 37 H 8.046830 6.129647 7.882446 7.075809 8.305171 38 H 1.094880 4.288023 2.156640 3.909290 2.831458 39 H 1.095066 3.370594 2.166338 3.100007 2.778895 40 H 4.252456 1.096093 2.959021 2.180812 2.887686 41 H 2.150625 3.074086 1.096047 3.278635 2.166965 42 H 3.260113 2.174276 2.865425 1.099369 2.194401 43 H 2.587605 3.351120 2.191164 2.206442 1.103008 44 H 3.514122 2.644792 3.392178 3.770298 4.325393 45 H 5.855159 4.618835 5.867613 5.681616 6.601477 26 27 28 29 30 26 C 0.000000 27 C 2.321624 0.000000 28 C 2.430157 2.378698 0.000000 29 C 2.789387 1.430828 1.361324 0.000000 30 H 6.364363 5.826875 4.197866 4.546316 0.000000 31 H 6.304562 5.794065 4.191871 4.541959 4.768534 32 H 11.009454 10.422651 8.727971 9.069937 4.746322 33 H 8.967299 9.045996 7.070087 7.801028 3.550923 34 H 2.658546 4.945954 4.332410 5.187158 7.901197 35 H 4.940184 7.095065 5.648939 6.868557 8.119984 36 H 3.789280 2.027599 4.402815 3.310262 7.456647 37 H 4.368564 2.063452 3.967624 2.627536 6.307825 38 H 6.431550 7.513824 5.310640 6.539381 6.363241 39 H 5.075076 5.927535 3.869552 4.990154 5.768997 40 H 2.652363 4.530412 3.155483 4.275130 5.784833 41 H 5.535989 6.914358 4.692349 6.044078 5.509831 42 H 3.205549 4.824662 3.497655 4.530124 6.945205 43 H 5.322412 7.029679 5.236926 6.488941 7.573906 44 H 3.384265 3.396026 1.082782 2.157001 3.434161 45 H 3.871974 2.206332 2.132340 1.082961 4.160894 31 32 33 34 35 31 H 0.000000 32 H 7.294533 0.000000 33 H 6.997931 3.543378 0.000000 34 H 7.448334 12.233377 9.721787 0.000000 35 H 7.862042 11.789020 8.915867 2.773479 0.000000 36 H 7.484247 11.960626 10.789345 6.274598 8.727485 37 H 6.424278 10.573452 9.794093 6.995948 9.137710 38 H 4.630033 8.814625 6.852529 5.817627 4.584639 39 H 3.445120 8.895358 7.191534 4.960175 4.656104 40 H 6.528136 10.089137 7.416036 2.437045 3.039483 41 H 5.736208 8.539455 5.786940 4.878952 3.383462 42 H 5.338903 10.908684 8.810138 2.447111 3.264229 43 H 6.119406 10.839553 8.455210 3.822385 2.441299 44 H 3.515609 7.793186 6.148322 4.873669 5.671820 45 H 4.202863 8.466194 7.601262 6.237074 7.776397 36 37 38 39 40 36 H 0.000000 37 H 1.728944 0.000000 38 H 9.493259 9.107075 0.000000 39 H 7.864991 7.476182 1.787350 0.000000 40 H 6.234019 6.483942 5.060488 4.375894 0.000000 41 H 8.891587 8.649236 2.476708 3.068859 3.382559 42 H 6.530309 6.745311 3.877204 2.703817 3.042597 43 H 8.847186 8.932381 2.522611 2.684194 3.940326 44 H 5.398341 4.750744 4.607450 3.308100 3.387768 45 H 3.691434 2.491773 6.922609 5.392965 5.191753 41 42 43 44 45 41 H 0.000000 42 H 3.894472 0.000000 43 H 2.802925 2.422716 0.000000 44 H 4.071260 3.692935 4.995008 0.000000 45 H 6.583678 5.375210 7.210737 2.517772 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.796553 0.542101 0.767691 2 15 0 -1.204331 -1.698153 1.804912 3 15 0 -4.670252 0.653174 -1.465892 4 8 0 -2.496777 -1.003686 1.090351 5 8 0 -4.280592 0.415443 0.097627 6 8 0 -0.378426 -2.117042 0.513749 7 8 0 -1.824377 0.823551 -0.474209 8 8 0 -0.323664 -0.454718 2.354402 9 8 0 -6.230645 0.976893 -1.363799 10 8 0 -4.568568 -0.833758 -2.077278 11 8 0 5.183982 -1.496479 -0.876569 12 8 0 3.571522 -3.229989 -1.908725 13 8 0 1.658068 -0.921264 -0.907084 14 8 0 -2.774730 1.444804 1.928525 15 8 0 -1.588251 -2.723966 2.786939 16 8 0 -3.865606 1.692248 -2.141145 17 8 0 5.140902 1.159550 -0.966406 18 7 0 3.163815 4.743216 1.074534 19 7 0 2.964218 0.932205 -0.306771 20 7 0 4.170027 2.966494 0.043648 21 6 0 0.966896 -2.636042 0.633611 22 6 0 2.963263 -0.392162 -0.971332 23 6 0 1.688905 -2.339926 -0.666809 24 6 0 3.895650 -1.443769 -0.312486 25 6 0 3.161979 -2.767116 -0.637767 26 6 0 4.166811 1.696074 -0.424335 27 6 0 3.073140 3.477895 0.585088 28 6 0 1.832868 1.481633 0.217842 29 6 0 1.842784 2.756024 0.696417 30 1 0 -2.162556 1.527715 -1.069226 31 1 0 -0.695881 -0.081119 3.173348 32 1 0 -6.744272 0.302166 -0.886241 33 1 0 -4.068457 -0.834830 -2.911773 34 1 0 5.458452 -0.556427 -0.995098 35 1 0 4.525954 -2.995065 -1.930872 36 1 0 4.000682 5.261724 0.847347 37 1 0 2.331983 5.266126 1.299754 38 1 0 0.916930 -3.716609 0.802850 39 1 0 1.469892 -2.157979 1.480736 40 1 0 3.267804 -0.229382 -2.011609 41 1 0 1.174117 -2.835918 -1.497655 42 1 0 3.922686 -1.267688 0.772353 43 1 0 3.342776 -3.532233 0.135884 44 1 0 0.951580 0.852581 0.211325 45 1 0 0.952462 3.198366 1.125910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1895185 0.0806383 0.0699010 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3838.7345352320 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28458198 A.U. after 12 cycles Convg = 0.9965D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005970827 RMS 0.001206911 Step number 23 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.49D-01 RLast= 6.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00270 0.00365 0.00647 0.01031 0.01133 Eigenvalues --- 0.01330 0.01721 0.02314 0.02571 0.02599 Eigenvalues --- 0.02644 0.02718 0.02881 0.02901 0.03241 Eigenvalues --- 0.03280 0.03759 0.03862 0.04218 0.04381 Eigenvalues --- 0.04946 0.05197 0.05241 0.05333 0.05371 Eigenvalues --- 0.05418 0.05442 0.05460 0.05526 0.05671 Eigenvalues --- 0.05740 0.05837 0.06012 0.06092 0.06283 Eigenvalues --- 0.06967 0.07531 0.07847 0.08452 0.11237 Eigenvalues --- 0.11637 0.13404 0.13515 0.13814 0.14030 Eigenvalues --- 0.14283 0.14554 0.14766 0.14881 0.15052 Eigenvalues --- 0.15467 0.15746 0.15985 0.15988 0.16000 Eigenvalues --- 0.16006 0.16020 0.16036 0.16090 0.16412 Eigenvalues --- 0.16577 0.16789 0.17299 0.18857 0.20078 Eigenvalues --- 0.20570 0.21309 0.21496 0.21660 0.21856 Eigenvalues --- 0.21917 0.22267 0.22342 0.22566 0.22972 Eigenvalues --- 0.24586 0.24691 0.24949 0.25027 0.25073 Eigenvalues --- 0.25764 0.26979 0.27335 0.29000 0.30808 Eigenvalues --- 0.33770 0.33967 0.34245 0.34285 0.34348 Eigenvalues --- 0.34634 0.37681 0.38707 0.39825 0.40859 Eigenvalues --- 0.42770 0.45955 0.47473 0.48825 0.49181 Eigenvalues --- 0.50682 0.51567 0.52709 0.54253 0.57517 Eigenvalues --- 0.58582 0.60723 0.61066 0.61595 0.65065 Eigenvalues --- 0.67869 0.72902 0.76870 0.77057 0.77176 Eigenvalues --- 0.79045 0.86660 0.92144 0.93170 0.94001 Eigenvalues --- 0.94756 0.95993 0.97507 0.98411 0.99915 Eigenvalues --- 1.00137 1.00382 1.01731 1.363451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.87004 0.12996 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.27441593 RMS(Int)= 0.01720410 Iteration 2 RMS(Cart)= 0.02644558 RMS(Int)= 0.00140354 Iteration 3 RMS(Cart)= 0.00139312 RMS(Int)= 0.00016945 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00016941 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016941 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03737 0.00339 -0.00098 0.00736 0.00638 3.04375 R2 3.08633 0.00316 -0.00075 0.00975 0.00900 3.09534 R3 3.02749 -0.00180 0.00049 -0.00333 -0.00284 3.02465 R4 2.77917 0.00014 -0.00003 0.00076 0.00073 2.77990 R5 3.08396 0.00300 -0.00059 0.00650 0.00592 3.08988 R6 3.00264 0.00170 -0.00033 0.00308 0.00274 3.00538 R7 3.06092 -0.00170 0.00022 -0.00116 -0.00094 3.05998 R8 2.77993 -0.00032 -0.00015 0.00059 0.00044 2.78037 R9 3.07796 -0.00067 0.00002 -0.00152 -0.00150 3.07646 R10 3.01768 -0.00254 0.00013 -0.00419 -0.00405 3.01362 R11 3.04422 -0.00184 0.00028 -0.00281 -0.00253 3.04169 R12 2.79213 0.00159 -0.00031 0.00551 0.00520 2.79733 R13 2.73431 0.00060 -0.00001 0.00109 0.00108 2.73539 R14 1.85565 0.00194 -0.00059 0.00867 0.00809 1.86373 R15 1.84071 -0.00011 -0.00025 0.00238 0.00213 1.84283 R16 1.83909 -0.00024 -0.00017 0.00146 0.00129 1.84038 R17 1.83847 -0.00030 -0.00025 0.00206 0.00180 1.84028 R18 2.65960 -0.00394 -0.00026 0.00046 0.00019 2.65979 R19 1.86412 0.00081 -0.00038 0.00618 0.00580 1.86992 R20 2.67068 -0.00163 -0.00031 -0.00111 -0.00143 2.66925 R21 1.85792 -0.00432 -0.00074 0.00186 0.00111 1.85903 R22 2.66419 -0.00003 0.00039 -0.00153 -0.00129 2.66289 R23 2.71969 0.00009 0.00097 -0.00157 -0.00066 2.71903 R24 2.33788 0.00257 -0.00063 0.00856 0.00792 2.34581 R25 2.56948 0.00025 -0.00005 0.00262 0.00257 2.57205 R26 1.90929 0.00027 -0.00015 0.00253 0.00239 1.91167 R27 1.90488 0.00030 -0.00016 0.00264 0.00248 1.90737 R28 2.80011 -0.00017 0.00061 0.00469 0.00530 2.80541 R29 2.70141 -0.00053 0.00050 -0.00671 -0.00618 2.69524 R30 2.57519 -0.00133 0.00041 -0.00087 -0.00041 2.57478 R31 2.55846 0.00089 0.00006 0.00190 0.00195 2.56041 R32 2.50547 0.00019 -0.00041 0.00328 0.00282 2.50830 R33 2.86596 0.00324 0.00046 0.00533 0.00579 2.87175 R34 2.06902 -0.00010 -0.00006 -0.00053 -0.00058 2.06844 R35 2.06937 -0.00018 0.00004 -0.00049 -0.00045 2.06892 R36 2.93322 -0.00057 0.00072 -0.00566 -0.00502 2.92820 R37 2.07132 0.00030 0.00015 -0.00003 0.00013 2.07144 R38 2.89892 -0.00060 -0.00130 -0.00271 -0.00392 2.89500 R39 2.07123 -0.00071 -0.00017 -0.00140 -0.00157 2.06966 R40 2.92470 -0.00019 -0.00184 0.01146 0.00980 2.93450 R41 2.07751 0.00102 0.00043 -0.00147 -0.00104 2.07646 R42 2.08438 -0.00058 0.00014 -0.00114 -0.00100 2.08338 R43 2.70387 -0.00072 -0.00007 -0.00113 -0.00125 2.70263 R44 2.57253 -0.00020 0.00007 0.00006 0.00013 2.57266 R45 2.04616 -0.00084 -0.00046 0.00159 0.00114 2.04730 R46 2.04650 0.00028 -0.00014 0.00240 0.00226 2.04876 A1 1.74899 -0.00052 0.00018 -0.00538 -0.00522 1.74377 A2 1.78379 0.00062 -0.00087 0.00827 0.00740 1.79119 A3 2.01428 0.00017 0.00047 -0.00550 -0.00502 2.00926 A4 1.82036 0.00082 -0.00028 0.00802 0.00775 1.82811 A5 1.96592 0.00047 0.00018 0.00192 0.00209 1.96801 A6 2.08867 -0.00139 0.00021 -0.00607 -0.00587 2.08280 A7 1.73963 -0.00029 -0.00007 -0.00589 -0.00597 1.73366 A8 1.82601 -0.00062 0.00023 -0.00559 -0.00538 1.82063 A9 1.96313 0.00034 -0.00002 0.00503 0.00501 1.96814 A10 1.76750 0.00046 0.00057 -0.00448 -0.00392 1.76358 A11 2.08780 -0.00010 -0.00001 0.00122 0.00121 2.08901 A12 2.03839 0.00008 -0.00057 0.00668 0.00611 2.04450 A13 1.77418 0.00008 -0.00058 0.00556 0.00497 1.77915 A14 1.78697 0.00062 0.00023 0.00665 0.00689 1.79386 A15 1.99441 -0.00061 -0.00005 -0.00482 -0.00488 1.98954 A16 1.84737 -0.00031 -0.00030 -0.00221 -0.00253 1.84483 A17 2.00292 0.00019 0.00051 -0.00355 -0.00304 1.99988 A18 2.02784 0.00008 0.00008 0.00004 0.00012 2.02796 A19 2.27163 -0.00285 0.00163 -0.02378 -0.02215 2.24949 A20 2.21417 -0.00146 -0.00052 -0.00022 -0.00074 2.21343 A21 2.10660 -0.00078 0.00108 -0.00727 -0.00619 2.10041 A22 1.96786 -0.00035 0.00030 -0.00512 -0.00481 1.96304 A23 1.95184 0.00088 -0.00007 0.00392 0.00385 1.95569 A24 1.98945 0.00015 -0.00020 0.00166 0.00146 1.99091 A25 1.93800 0.00031 -0.00043 0.00386 0.00343 1.94142 A26 1.84125 -0.00165 0.00229 -0.00423 -0.00194 1.83931 A27 1.79601 0.00597 -0.00321 0.04314 0.03993 1.83594 A28 1.93661 0.00080 -0.00039 0.01675 0.01491 1.95152 A29 2.03965 0.00007 -0.00018 -0.00344 -0.00373 2.03593 A30 2.10381 -0.00007 -0.00038 -0.00271 -0.00320 2.10062 A31 2.05730 0.00004 -0.00016 -0.00382 -0.00410 2.05320 A32 2.02779 0.00393 -0.00063 0.00526 0.00424 2.03203 A33 2.13232 -0.00371 -0.00043 0.00192 0.00109 2.13342 A34 2.11138 -0.00014 -0.00116 0.00282 0.00147 2.11285 A35 2.09571 0.00049 -0.00009 0.00128 0.00119 2.09690 A36 1.87714 0.00074 0.00087 -0.01204 -0.01121 1.86593 A37 1.90115 -0.00083 -0.00109 0.01019 0.00913 1.91028 A38 1.91194 0.00016 0.00114 -0.00813 -0.00707 1.90487 A39 1.92513 0.00068 -0.00137 0.01380 0.01245 1.93758 A40 1.93842 -0.00065 0.00073 -0.00454 -0.00388 1.93454 A41 1.90947 -0.00009 -0.00031 0.00072 0.00042 1.90989 A42 1.89188 -0.00141 0.00182 -0.01227 -0.01029 1.88159 A43 1.85720 0.00020 -0.00237 0.01029 0.00706 1.86426 A44 1.93500 0.00016 -0.00195 0.00734 0.00576 1.94077 A45 1.99850 0.00120 0.00310 -0.01413 -0.01055 1.98794 A46 1.86789 0.00061 -0.00044 0.01475 0.01415 1.88204 A47 1.91406 -0.00079 -0.00031 -0.00585 -0.00610 1.90796 A48 1.90225 0.00131 0.00120 -0.00429 -0.00304 1.89921 A49 1.87364 -0.00153 -0.00167 -0.00841 -0.01047 1.86317 A50 1.88541 0.00023 0.00100 -0.00742 -0.00620 1.87922 A51 1.96768 -0.00016 0.00051 0.00138 0.00205 1.96973 A52 1.91562 -0.00056 -0.00138 0.00710 0.00555 1.92117 A53 1.91702 0.00072 0.00039 0.01070 0.01106 1.92808 A54 1.98791 0.00098 0.00286 0.00234 0.00545 1.99336 A55 1.89408 0.00063 -0.00149 0.00936 0.00787 1.90195 A56 1.95950 -0.00126 0.00216 -0.02439 -0.02233 1.93717 A57 1.77760 -0.00087 -0.00158 0.00923 0.00690 1.78450 A58 1.90193 0.00101 -0.00065 -0.00173 -0.00233 1.89960 A59 1.93478 -0.00048 -0.00188 0.00920 0.00766 1.94245 A60 1.93098 -0.00386 -0.00076 -0.03381 -0.03461 1.89637 A61 1.90889 0.00201 -0.00216 0.02611 0.02400 1.93288 A62 1.93487 0.00132 0.00070 0.00126 0.00169 1.93656 A63 1.79371 0.00149 -0.00244 0.00909 0.00665 1.80036 A64 1.94319 0.00031 0.00284 0.00183 0.00472 1.94791 A65 1.94765 -0.00133 0.00147 -0.00405 -0.00253 1.94512 A66 2.05632 0.00271 -0.00005 0.00054 0.00042 2.05674 A67 2.16100 -0.00205 -0.00073 0.00188 0.00108 2.16207 A68 2.06574 -0.00065 0.00069 -0.00212 -0.00137 2.06437 A69 2.03843 -0.00012 0.00022 -0.00160 -0.00138 2.03705 A70 2.09304 0.00051 -0.00002 0.00228 0.00227 2.09531 A71 2.15146 -0.00039 -0.00019 -0.00079 -0.00102 2.15044 A72 2.10218 0.00111 0.00030 0.00155 0.00193 2.10410 A73 2.02547 -0.00051 -0.00014 -0.00009 -0.00031 2.02516 A74 2.15544 -0.00060 -0.00015 -0.00129 -0.00152 2.15392 A75 2.03891 -0.00044 0.00025 -0.00199 -0.00173 2.03718 A76 2.13142 0.00085 -0.00016 0.00457 0.00440 2.13582 A77 2.11274 -0.00041 -0.00010 -0.00246 -0.00258 2.11016 D1 -3.11621 0.00068 0.00247 0.00611 0.00857 -3.10764 D2 1.29598 -0.00019 0.00294 -0.00294 0.00000 1.29599 D3 -1.00025 0.00100 0.00306 0.00212 0.00519 -0.99506 D4 -1.92263 -0.00054 -0.00491 -0.05153 -0.05644 -1.97907 D5 -0.08097 0.00016 -0.00586 -0.04237 -0.04824 -0.12921 D6 2.21038 -0.00066 -0.00568 -0.04262 -0.04829 2.16209 D7 2.64801 -0.00114 0.00651 -0.10891 -0.10238 2.54563 D8 0.83251 -0.00101 0.00667 -0.10806 -0.10142 0.73109 D9 -1.38478 -0.00136 0.00651 -0.11341 -0.10689 -1.49167 D10 -1.67584 -0.00055 -0.00250 -0.06720 -0.06972 -1.74556 D11 0.14698 -0.00030 -0.00186 -0.07516 -0.07700 0.06998 D12 2.37648 -0.00042 -0.00243 -0.06751 -0.06994 2.30654 D13 3.00265 -0.00044 0.00284 -0.01369 -0.01084 2.99181 D14 1.13229 0.00017 0.00248 -0.00522 -0.00275 1.12954 D15 -1.13562 -0.00029 0.00275 -0.01117 -0.00842 -1.14404 D16 1.35583 0.00014 0.00418 -0.01224 -0.00807 1.34776 D17 -3.12544 -0.00018 0.00435 -0.02142 -0.01706 3.14068 D18 -0.82685 0.00014 0.00441 -0.01884 -0.01442 -0.84127 D19 -2.75168 0.00051 -0.00100 0.07282 0.07184 -2.67984 D20 1.62362 0.00064 -0.00057 0.07152 0.07094 1.69456 D21 -0.58400 0.00046 -0.00080 0.06958 0.06879 -0.51521 D22 -0.93953 -0.00043 0.00163 -0.02328 -0.02165 -0.96117 D23 0.92153 0.00017 0.00158 -0.01476 -0.01318 0.90835 D24 -3.10147 0.00016 0.00182 -0.01920 -0.01737 -3.11884 D25 -2.32358 0.00020 0.00562 0.01161 0.01722 -2.30636 D26 2.10783 -0.00001 0.00626 0.00388 0.01014 2.11797 D27 -0.13774 -0.00006 0.00577 0.01053 0.01630 -0.12144 D28 -2.69322 -0.00008 0.00356 -0.01247 -0.00895 -2.70217 D29 1.50344 -0.00085 0.00530 -0.02775 -0.02245 1.48099 D30 -0.58457 -0.00034 0.00566 -0.02992 -0.02421 -0.60878 D31 0.76143 0.00017 -0.01138 0.01119 0.00007 0.76150 D32 2.72777 0.00004 -0.01270 0.02956 0.01657 2.74434 D33 -1.41070 -0.00096 -0.01472 0.03163 0.01694 -1.39376 D34 2.61044 -0.00092 -0.01096 -0.31638 -0.32769 2.28275 D35 0.64679 -0.00175 -0.00651 -0.32355 -0.32972 0.31707 D36 -1.50807 -0.00234 -0.00734 -0.33728 -0.34460 -1.85267 D37 -2.46923 -0.00024 -0.00241 0.10608 0.10395 -2.36528 D38 -0.31172 0.00051 0.00094 0.08819 0.08959 -0.22213 D39 1.76859 -0.00023 -0.00183 0.09137 0.08972 1.85831 D40 2.08811 -0.00090 -0.00845 -0.07095 -0.07945 2.00866 D41 -0.04816 -0.00054 -0.00876 -0.06500 -0.07390 -0.12206 D42 -2.11456 -0.00069 -0.00884 -0.06914 -0.07806 -2.19262 D43 0.18431 -0.00012 -0.00047 0.01749 0.01700 0.20131 D44 -2.98120 0.00006 -0.00022 0.01206 0.01181 -2.96939 D45 2.89203 -0.00002 -0.00228 -0.00826 -0.01051 2.88152 D46 -0.27347 0.00016 -0.00203 -0.01369 -0.01570 -0.28918 D47 -3.00725 0.00017 0.00046 -0.04205 -0.04193 -3.04919 D48 1.20585 0.00015 0.00018 -0.03761 -0.03723 1.16862 D49 -0.91929 -0.00006 -0.00113 -0.03179 -0.03286 -0.95216 D50 -0.02804 0.00077 -0.01152 0.02716 0.01536 -0.01268 D51 -2.09813 0.00075 -0.01180 0.03160 0.02006 -2.07807 D52 2.05992 0.00054 -0.01311 0.03742 0.02443 2.08435 D53 -0.10213 -0.00049 -0.00443 0.02649 0.02209 -0.08004 D54 3.02283 0.00038 -0.00789 0.04593 0.03807 3.06091 D55 -3.08344 -0.00072 0.00729 -0.04173 -0.03444 -3.11787 D56 0.04153 0.00015 0.00382 -0.02229 -0.01845 0.02308 D57 -3.02256 -0.00102 0.00880 -0.05526 -0.04641 -3.06896 D58 0.10423 -0.00046 0.01035 -0.04309 -0.03269 0.07154 D59 -0.05099 -0.00004 -0.00366 0.01742 0.01374 -0.03725 D60 3.07580 0.00051 -0.00211 0.02959 0.02746 3.10326 D61 3.11465 0.00081 -0.00547 0.03408 0.02863 -3.13991 D62 -0.00924 -0.00017 -0.00181 0.01341 0.01161 0.00237 D63 3.10350 0.00024 -0.00008 -0.00586 -0.00594 3.09756 D64 -0.01330 0.00004 -0.00034 -0.00027 -0.00062 -0.01392 D65 1.00217 0.00064 0.00809 -0.12721 -0.11891 0.88326 D66 3.08073 -0.00049 0.00714 -0.13976 -0.13275 2.94798 D67 -1.05944 -0.00009 0.00698 -0.11981 -0.11283 -1.17227 D68 3.07335 0.00046 0.00653 -0.11432 -0.10762 2.96573 D69 -1.13127 -0.00067 0.00557 -0.12686 -0.12146 -1.25273 D70 1.01174 -0.00027 0.00542 -0.10692 -0.10154 0.91020 D71 -1.08974 0.00037 0.00570 -0.10709 -0.10123 -1.19097 D72 0.98882 -0.00077 0.00474 -0.11963 -0.11507 0.87376 D73 3.13184 -0.00037 0.00459 -0.09969 -0.09514 3.03669 D74 2.56919 0.00001 0.00609 -0.06067 -0.05455 2.51464 D75 0.53386 -0.00066 0.00753 -0.07838 -0.07068 0.46318 D76 -1.51130 -0.00010 0.01068 -0.09266 -0.08185 -1.59316 D77 -1.62444 -0.00090 0.00857 -0.07737 -0.06883 -1.69327 D78 2.62342 -0.00157 0.01002 -0.09507 -0.08496 2.53846 D79 0.57826 -0.00101 0.01316 -0.10936 -0.09613 0.48212 D80 0.47526 0.00013 0.00991 -0.07223 -0.06219 0.41306 D81 -1.56007 -0.00054 0.01135 -0.08994 -0.07833 -1.63840 D82 2.67795 0.00002 0.01449 -0.10422 -0.08950 2.58845 D83 -1.65352 -0.00097 0.01722 -0.00786 0.00939 -1.64413 D84 0.38270 0.00045 0.01315 0.01223 0.02516 0.40785 D85 2.46977 -0.00011 0.01482 0.01360 0.02836 2.49813 D86 2.53456 -0.00148 0.01654 0.00221 0.01883 2.55339 D87 -1.71242 -0.00007 0.01247 0.02231 0.03460 -1.67782 D88 0.37466 -0.00062 0.01413 0.02368 0.03781 0.41246 D89 0.39232 -0.00117 0.01768 -0.01572 0.00194 0.39426 D90 2.42853 0.00024 0.01361 0.00437 0.01771 2.44624 D91 -1.76757 -0.00031 0.01527 0.00574 0.02091 -1.74666 D92 -0.58989 -0.00394 -0.01734 0.00130 -0.01604 -0.60593 D93 -2.64181 -0.00116 -0.01437 0.02395 0.00975 -2.63206 D94 1.55740 -0.00175 -0.01699 0.01846 0.00152 1.55892 D95 1.51243 -0.00298 -0.01552 0.01282 -0.00262 1.50981 D96 -0.53949 -0.00020 -0.01255 0.03547 0.02317 -0.51632 D97 -2.62347 -0.00079 -0.01518 0.02998 0.01494 -2.60852 D98 -2.74947 -0.00247 -0.01783 0.01951 0.00162 -2.74785 D99 1.48179 0.00031 -0.01485 0.04216 0.02741 1.50920 D100 -0.60218 -0.00028 -0.01748 0.03667 0.01918 -0.58300 D101 -3.11148 -0.00008 0.00029 0.00099 0.00127 -3.11021 D102 0.04547 -0.00036 0.00051 -0.00831 -0.00781 0.03767 D103 0.00458 0.00011 0.00056 -0.00483 -0.00427 0.00031 D104 -3.12165 -0.00017 0.00078 -0.01412 -0.01335 -3.13500 D105 0.02775 -0.00010 0.00152 -0.00414 -0.00259 0.02516 D106 -3.12903 0.00019 0.00130 0.00512 0.00641 -3.12261 D107 -3.09789 -0.00070 -0.00015 -0.01726 -0.01737 -3.11526 D108 0.02852 -0.00041 -0.00036 -0.00801 -0.00837 0.02015 Item Value Threshold Converged? Maximum Force 0.005971 0.002500 NO RMS Force 0.001207 0.001667 YES Maximum Displacement 1.140147 0.010000 NO RMS Displacement 0.287812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928217 0.000000 3 P 2.920545 5.347124 0.000000 4 O 1.610683 1.635092 3.770268 0.000000 5 O 1.637982 4.104782 1.627993 2.487053 0.000000 6 O 3.626669 1.590379 5.531977 2.458884 4.680038 7 O 1.600576 3.450067 3.036395 2.506658 2.564992 8 O 3.064427 1.619269 5.859278 2.569979 4.613278 9 O 4.056809 6.549477 1.594742 4.916818 2.503521 10 O 3.672460 5.328326 1.609591 3.879774 2.529920 11 O 8.192106 6.827581 9.879395 7.788646 9.488322 12 O 7.855093 6.215271 9.148948 7.096898 8.867465 13 O 4.910081 3.965591 6.391911 4.498162 6.032890 14 O 1.471060 3.490920 3.954658 2.601953 2.590616 15 O 4.004452 1.471306 6.299637 2.588469 4.938340 16 O 3.282695 5.837552 1.480283 4.424416 2.607944 17 O 7.685722 7.190696 9.323340 7.818811 9.026430 18 N 6.434826 7.229289 8.229365 7.335843 7.747438 19 N 5.418283 5.047355 7.196273 5.548470 6.781450 20 N 6.726234 6.864441 8.499005 7.249908 8.108400 21 C 4.941596 2.636403 6.905105 3.852413 6.099803 22 C 5.860893 5.028269 7.428056 5.652616 7.097067 23 C 5.545881 3.855110 7.106841 4.719223 6.617267 24 C 6.872950 5.420676 8.690098 6.404654 8.193046 25 C 6.912304 5.085248 8.575285 6.132187 8.081257 26 C 6.613978 6.365892 8.347814 6.883427 7.986454 27 C 5.786612 6.291160 7.633780 6.501531 7.163823 28 C 4.189207 4.260271 6.130654 4.534632 5.603503 29 C 4.374856 4.979142 6.349659 5.081878 5.787398 30 H 2.177472 4.417249 2.622604 3.331557 2.631280 31 H 3.181954 2.181468 6.092995 2.898985 4.707774 32 H 4.302739 6.539280 2.181415 4.916760 2.669957 33 H 4.170668 5.698730 2.162084 4.383413 3.266862 34 H 8.239230 7.177419 9.889194 8.026867 9.553955 35 H 8.357476 6.874674 9.661637 7.739176 9.425950 36 H 7.422059 8.168524 9.116800 8.313904 8.709348 37 H 6.085396 7.221834 7.792185 7.149577 7.304639 38 H 5.669761 3.087965 7.537586 4.373691 6.700854 39 H 5.077999 2.726960 7.370624 4.135955 6.429640 40 H 6.525152 5.955009 7.738112 6.417511 7.625406 41 H 5.823466 4.273860 6.983177 4.919804 6.660713 42 H 6.733811 5.134754 8.854445 6.268035 8.176866 43 H 7.365114 5.171783 9.219689 6.427895 8.576268 44 H 3.357220 3.337035 5.339196 3.529699 4.749353 45 H 3.734590 4.806968 5.772969 4.677642 5.112279 6 7 8 9 10 6 O 0.000000 7 O 3.474460 0.000000 8 O 2.477521 3.357872 0.000000 9 O 6.932190 4.500708 7.094379 0.000000 10 O 5.211031 3.652037 6.195371 2.554071 0.000000 11 O 5.697234 7.143291 6.285900 11.462566 9.717338 12 O 4.751058 6.900929 6.327901 10.713755 8.576398 13 O 2.676154 3.844292 3.843203 7.973520 6.180397 14 O 4.543424 2.651970 3.110117 4.757391 4.977971 15 O 2.648043 4.821090 2.638263 7.302805 6.173476 16 O 5.842996 2.759352 6.020161 2.588182 2.624010 17 O 6.377452 6.480872 6.212276 10.839809 9.563870 18 N 7.323561 5.676196 5.791025 9.359468 9.203652 19 N 4.336475 4.268471 4.126774 8.715030 7.466942 20 N 6.498933 5.658977 5.581348 9.872725 9.112065 21 C 1.447505 4.615474 3.052439 8.345943 6.543641 22 C 3.915000 4.695452 4.517085 9.008060 7.375586 23 C 2.384175 4.783794 4.083944 8.645788 6.662749 24 C 4.323858 5.927025 4.920033 10.259118 8.547127 25 C 3.765365 6.099989 5.052085 10.129963 8.165920 26 C 5.732505 5.453878 5.277302 9.826042 8.726763 27 C 6.183722 4.860846 4.934640 8.916571 8.419386 28 C 3.883433 3.130163 3.231707 7.590398 6.591099 29 C 4.953351 3.492461 3.709839 7.663717 7.108295 30 H 4.391628 0.986245 4.301951 4.049485 3.469960 31 H 3.364467 3.793798 0.975186 7.176171 6.599649 32 H 7.017008 4.986998 7.245920 0.973890 2.718419 33 H 5.320418 3.769021 6.502560 3.218945 0.973832 34 H 6.129275 7.101940 6.469886 11.462848 9.856430 35 H 5.459571 7.296761 6.793587 11.246160 9.184327 36 H 8.183704 6.595544 6.724046 10.243123 10.079840 37 H 7.475483 5.464912 5.816521 8.800740 8.901093 38 H 2.085321 5.512058 3.798800 8.912233 7.014747 39 H 2.081630 4.821328 2.599779 8.791475 7.218618 40 H 4.745497 5.198052 5.524450 9.323433 7.627446 41 H 2.690212 5.047833 4.818624 8.500130 6.307813 42 H 4.315833 5.966680 4.412399 10.381318 8.841929 43 H 4.014731 6.751640 5.181628 10.734726 8.793589 44 H 2.916505 2.335687 2.599929 6.832872 5.675075 45 H 5.074394 3.118806 3.554817 6.961990 6.712926 11 12 13 14 15 11 O 0.000000 12 O 2.632576 0.000000 13 O 3.563003 3.116449 0.000000 14 O 8.742973 8.755659 5.784688 0.000000 15 O 7.755132 6.996478 5.198598 4.349535 0.000000 16 O 9.387023 8.931801 6.083563 4.185520 7.009278 17 O 2.687430 4.872010 4.060437 7.987447 8.377934 18 N 6.875869 8.558314 6.183537 5.970523 8.424597 19 N 3.370302 4.529717 2.338609 5.807312 6.341492 20 N 4.704663 6.591372 4.720902 6.689146 8.113002 21 C 4.619252 3.673688 2.406281 5.700241 3.343289 22 C 2.484139 3.076891 1.409142 6.524255 6.241535 23 C 3.609588 2.392987 1.438849 6.448916 4.775832 24 C 1.407500 2.441421 2.376973 7.438830 6.375302 25 C 2.411167 1.412507 2.384925 7.673529 5.860130 26 C 3.417351 5.253694 3.653433 6.827187 7.613087 27 C 5.631589 7.208106 4.850711 5.582795 7.550418 28 C 4.637579 5.440138 2.649074 4.480005 5.627793 29 C 5.659377 6.749505 4.008214 4.272732 6.289082 30 H 7.692554 7.496612 4.466204 3.093726 5.758221 31 H 7.083413 7.266507 4.786488 2.787755 2.830408 32 H 11.877716 10.995138 8.344688 4.987930 7.111072 33 H 9.355835 8.169694 5.896452 5.532763 6.658220 34 H 0.989518 3.455749 3.814832 8.714890 8.210083 35 H 1.981475 0.983758 3.471493 9.190695 7.731085 36 H 7.108699 8.995108 6.836765 6.977035 9.362227 37 H 7.688780 9.191026 6.602104 5.485711 8.400338 38 H 5.174827 3.868368 3.359449 6.442154 3.337682 39 H 4.400954 4.075527 2.738775 5.569206 3.384575 40 H 2.546071 3.100430 2.074680 7.273974 7.202053 41 H 4.293494 2.431036 2.055846 6.904397 5.121517 42 H 2.072809 3.362189 2.882532 7.103565 5.996536 43 H 2.935590 2.079565 3.277742 8.035056 5.692016 44 H 4.973742 5.242382 2.200263 3.898371 4.763849 45 H 6.652206 7.548430 4.637089 3.399118 6.072023 16 17 18 19 20 16 O 0.000000 17 O 8.515217 0.000000 18 N 7.302203 4.579946 0.000000 19 N 6.540113 2.286689 4.059591 0.000000 20 N 7.598214 2.291681 2.288799 2.387697 0.000000 21 C 7.082873 5.772470 7.472779 4.076151 6.298851 22 C 6.909857 2.678534 5.539026 1.484559 3.714859 23 C 7.049801 4.927619 7.365668 3.496572 5.854366 24 C 8.309300 2.927328 6.344022 2.543422 4.397954 25 C 8.411449 4.418852 7.642611 3.699970 5.828081 26 C 7.540544 1.241348 3.543937 1.426258 1.354911 27 C 6.758389 3.479683 1.361070 2.699352 1.327333 28 C 5.518853 3.530882 3.626317 1.362515 2.771353 29 C 5.614727 4.030202 2.418169 2.365557 2.426249 30 H 1.939258 6.808378 5.747274 4.721671 5.877878 31 H 6.304272 6.836586 5.817012 4.816240 5.949842 32 H 3.434616 11.420430 10.023372 9.238512 10.508500 33 H 2.652654 9.209992 9.158916 7.227119 8.902103 34 H 9.263419 1.792410 6.211606 3.038165 3.965624 35 H 9.308384 4.292909 8.329811 4.405937 6.230016 36 H 8.115279 4.631665 1.011614 4.596398 2.436785 37 H 6.873692 5.474711 1.009334 4.666484 3.201638 38 H 7.867459 6.664350 8.523162 5.116961 7.327027 39 H 7.470115 5.376367 6.872496 3.757447 5.759240 40 H 7.088423 2.588451 5.900725 2.098138 3.945507 41 H 7.006548 5.713583 8.218441 4.335028 6.715507 42 H 8.523623 3.091403 5.942829 2.588752 4.172707 43 H 9.175992 5.114457 8.207716 4.460858 6.467593 44 H 4.920910 4.365160 4.559700 2.079874 3.852127 45 H 5.103307 5.114359 2.705324 3.352799 3.405910 21 22 23 24 25 21 C 0.000000 22 C 3.375180 0.000000 23 C 1.519663 2.358560 0.000000 24 C 3.290673 1.549535 2.416815 0.000000 25 C 2.542621 2.415181 1.531968 1.552870 0.000000 26 C 5.353855 2.474434 4.715733 3.125450 4.564848 27 C 6.249850 4.179064 6.041182 5.036156 6.311817 28 C 4.049970 2.493640 3.854490 3.603077 4.482592 29 C 5.241750 3.740361 5.195175 4.755797 5.770714 30 H 5.510866 5.212589 5.521045 6.565893 6.807710 31 H 3.962592 5.375044 5.049832 5.751966 5.961983 32 H 8.455748 9.462071 8.876762 10.628384 10.388971 33 H 6.544552 7.044762 6.440284 8.271456 7.895369 34 H 5.199784 2.504172 4.195258 1.923326 3.221927 35 H 4.388640 3.020582 3.078249 2.306575 1.921255 36 H 8.235055 6.034398 8.022723 6.765516 8.157078 37 H 7.802953 6.138811 7.803380 7.041899 8.243104 38 H 1.094571 4.300374 2.168061 3.969832 2.901904 39 H 1.094827 3.339317 2.166073 3.055915 2.730662 40 H 4.264701 1.096160 3.013224 2.174034 2.934178 41 H 2.156725 3.107683 1.095219 3.296574 2.172560 42 H 3.267292 2.169806 2.894458 1.098818 2.204113 43 H 2.602615 3.352912 2.192321 2.208811 1.102478 44 H 3.345227 2.646159 3.309923 3.761307 4.267177 45 H 5.608842 4.623025 5.768179 5.652246 6.523847 26 27 28 29 30 26 C 0.000000 27 C 2.324609 0.000000 28 C 2.428113 2.376927 0.000000 29 C 2.791218 1.430168 1.361394 0.000000 30 H 5.779366 5.046623 3.620541 3.794768 0.000000 31 H 5.839085 5.160770 3.822280 3.988721 4.669800 32 H 10.413016 9.550642 8.110193 8.244122 4.694101 33 H 8.450303 8.315182 6.478750 7.074408 3.495151 34 H 2.725281 5.020495 4.384940 5.253017 7.565103 35 H 4.876298 7.002849 5.497483 6.735833 7.833542 36 H 3.789382 2.027570 4.400956 3.310803 6.619484 37 H 4.371557 2.063932 3.969619 2.630349 5.451608 38 H 6.346556 7.312086 5.141261 6.316324 6.413110 39 H 4.911239 5.706155 3.732738 4.796933 5.745373 40 H 2.683549 4.572934 3.175858 4.310004 5.552488 41 H 5.557879 6.890347 4.644193 5.992137 5.707544 42 H 3.090299 4.713524 3.465410 4.460566 6.679394 43 H 5.268385 6.924222 5.159697 6.383307 7.540385 44 H 3.382589 3.394810 1.083384 2.156710 3.015737 45 H 3.875158 2.209343 2.131873 1.084157 3.368924 31 32 33 34 35 31 H 0.000000 32 H 7.292396 0.000000 33 H 7.009436 3.538435 0.000000 34 H 7.218029 11.946878 9.474072 0.000000 35 H 7.708839 11.593126 8.734602 2.747611 0.000000 36 H 6.770426 10.938812 9.982570 6.348920 8.664533 37 H 5.728489 9.471973 8.924430 7.071766 9.037853 38 H 4.615752 8.919845 7.050407 5.884255 4.698302 39 H 3.431182 8.930549 7.273348 4.913627 4.626448 40 H 6.381804 9.838338 7.166844 2.400025 2.834792 41 H 5.786204 8.694603 6.007284 4.908218 3.263773 42 H 5.141940 10.722187 8.675980 2.424166 3.300190 43 H 6.026154 10.918507 8.608736 3.831806 2.601480 44 H 3.325869 7.280554 5.612569 4.912308 5.488098 45 H 3.629040 7.530682 6.799969 6.300873 7.626995 36 37 38 39 40 36 H 0.000000 37 H 1.729008 0.000000 38 H 9.280012 8.853556 0.000000 39 H 7.618779 7.241771 1.787168 0.000000 40 H 6.279276 6.531376 5.120258 4.367415 0.000000 41 H 8.879685 8.612510 2.459241 3.069255 3.479242 42 H 6.394034 6.638490 3.954989 2.676524 3.020175 43 H 8.732591 8.809375 2.627635 2.624507 3.976422 44 H 5.397880 4.754165 4.426494 3.225238 3.399813 45 H 3.698453 2.501499 6.651226 5.194256 5.226640 41 42 43 44 45 41 H 0.000000 42 H 3.924938 0.000000 43 H 2.803280 2.427597 0.000000 44 H 3.993372 3.701110 4.921880 0.000000 45 H 6.506665 5.313201 7.087130 2.514963 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.642546 0.307137 0.787024 2 15 0 -0.924276 -1.858579 1.752257 3 15 0 -4.483712 0.491465 -1.472559 4 8 0 -2.250505 -1.236780 1.025616 5 8 0 -4.100990 0.119395 0.065442 6 8 0 -0.074385 -2.232760 0.461142 7 8 0 -1.655395 0.739991 -0.396199 8 8 0 -0.117213 -0.561772 2.289823 9 8 0 -6.050537 0.768339 -1.364856 10 8 0 -4.342232 -0.923344 -2.226934 11 8 0 5.285157 -0.870128 -0.908903 12 8 0 3.988276 -2.935825 -1.899587 13 8 0 1.726516 -0.963833 -1.058194 14 8 0 -2.711812 1.129297 2.004920 15 8 0 -1.250988 -2.901613 2.737184 16 8 0 -3.697324 1.612859 -2.034079 17 8 0 4.730538 1.758148 -0.826206 18 7 0 1.990268 4.742336 1.309550 19 7 0 2.598770 1.085357 -0.344691 20 7 0 3.366556 3.275132 0.217878 21 6 0 1.301340 -2.663831 0.590871 22 6 0 2.901306 -0.185710 -1.049515 23 6 0 1.992540 -2.337466 -0.722561 24 6 0 3.998517 -1.038165 -0.363579 25 6 0 3.515351 -2.486538 -0.646726 26 6 0 3.634472 2.065843 -0.331325 27 6 0 2.166993 3.524247 0.728566 28 6 0 1.362191 1.362259 0.155955 29 6 0 1.099601 2.572403 0.721634 30 1 0 -2.065689 1.394923 -1.008900 31 1 0 -0.515260 -0.192682 3.099958 32 1 0 -6.557938 0.033603 -0.976054 33 1 0 -3.823200 -0.835857 -3.046264 34 1 0 5.388544 0.104921 -1.042080 35 1 0 4.732623 -2.333494 -2.125255 36 1 0 2.716268 5.429245 1.153209 37 1 0 1.061249 5.080802 1.512328 38 1 0 1.328850 -3.739365 0.792261 39 1 0 1.769344 -2.125695 1.421550 40 1 0 3.219509 0.063027 -2.068556 41 1 0 1.586210 -2.960770 -1.526235 42 1 0 3.995856 -0.819983 0.713356 43 1 0 3.816107 -3.176548 0.158811 44 1 0 0.626820 0.571208 0.071175 45 1 0 0.122841 2.792496 1.137442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1898877 0.0884399 0.0759087 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3902.7481817929 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28342781 A.U. after 13 cycles Convg = 0.8062D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015830391 RMS 0.002735242 Step number 24 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.79D-01 RLast= 8.08D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00312 0.00548 0.00749 0.01079 0.01105 Eigenvalues --- 0.01295 0.01577 0.02310 0.02564 0.02596 Eigenvalues --- 0.02646 0.02737 0.02883 0.02900 0.03212 Eigenvalues --- 0.03241 0.03763 0.03917 0.04189 0.04300 Eigenvalues --- 0.04962 0.05155 0.05237 0.05371 0.05415 Eigenvalues --- 0.05437 0.05457 0.05515 0.05558 0.05660 Eigenvalues --- 0.05786 0.05911 0.06075 0.06313 0.06889 Eigenvalues --- 0.07326 0.07520 0.08034 0.08673 0.11122 Eigenvalues --- 0.11590 0.13399 0.13497 0.13730 0.14080 Eigenvalues --- 0.14435 0.14583 0.14684 0.14848 0.15100 Eigenvalues --- 0.15320 0.15496 0.15958 0.15987 0.15999 Eigenvalues --- 0.16005 0.16019 0.16032 0.16078 0.16389 Eigenvalues --- 0.16801 0.17121 0.17299 0.18884 0.19950 Eigenvalues --- 0.20586 0.21316 0.21528 0.21656 0.21870 Eigenvalues --- 0.21925 0.22288 0.22496 0.22610 0.24155 Eigenvalues --- 0.24621 0.24881 0.24961 0.25052 0.25788 Eigenvalues --- 0.26154 0.27003 0.28024 0.30171 0.32098 Eigenvalues --- 0.33773 0.33954 0.34234 0.34291 0.34357 Eigenvalues --- 0.34606 0.37745 0.39115 0.39754 0.41175 Eigenvalues --- 0.42793 0.46268 0.47449 0.48826 0.49532 Eigenvalues --- 0.50704 0.51276 0.52682 0.54364 0.57306 Eigenvalues --- 0.58989 0.60755 0.61066 0.61603 0.65317 Eigenvalues --- 0.67874 0.72936 0.76829 0.77044 0.77176 Eigenvalues --- 0.79255 0.87046 0.92200 0.93119 0.93950 Eigenvalues --- 0.94610 0.96086 0.97514 0.98408 0.99911 Eigenvalues --- 1.00157 1.00391 1.01709 1.350351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.858 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.29594400 RMS(Int)= 0.00363692 Iteration 2 RMS(Cart)= 0.01321290 RMS(Int)= 0.00006058 Iteration 3 RMS(Cart)= 0.00004325 RMS(Int)= 0.00005931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005931 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04375 0.00188 0.00000 0.00298 0.00298 3.04673 R2 3.09534 0.00072 0.00000 0.00237 0.00237 3.09770 R3 3.02465 -0.00250 0.00000 -0.00189 -0.00189 3.02276 R4 2.77990 0.00045 0.00000 -0.00006 -0.00006 2.77984 R5 3.08988 0.00542 0.00000 0.00432 0.00432 3.09420 R6 3.00538 0.00356 0.00000 0.00258 0.00258 3.00797 R7 3.05998 -0.00183 0.00000 -0.00173 -0.00173 3.05825 R8 2.78037 -0.00106 0.00000 -0.00060 -0.00060 2.77977 R9 3.07646 -0.00166 0.00000 -0.00025 -0.00025 3.07621 R10 3.01362 -0.00174 0.00000 -0.00202 -0.00202 3.01161 R11 3.04169 -0.00172 0.00000 -0.00170 -0.00170 3.03999 R12 2.79733 0.00016 0.00000 0.00064 0.00064 2.79797 R13 2.73539 0.00470 0.00000 0.00457 0.00457 2.73996 R14 1.86373 0.00177 0.00000 0.00172 0.00172 1.86545 R15 1.84283 -0.00073 0.00000 -0.00093 -0.00093 1.84190 R16 1.84038 -0.00081 0.00000 -0.00093 -0.00093 1.83946 R17 1.84028 -0.00114 0.00000 -0.00119 -0.00119 1.83909 R18 2.65979 -0.00375 0.00000 -0.00679 -0.00679 2.65300 R19 1.86992 -0.00259 0.00000 -0.00141 -0.00141 1.86851 R20 2.66925 -0.00153 0.00000 -0.00256 -0.00256 2.66669 R21 1.85903 -0.00498 0.00000 -0.00766 -0.00766 1.85138 R22 2.66289 0.00466 0.00000 0.00322 0.00322 2.66611 R23 2.71903 0.00429 0.00000 0.00550 0.00552 2.72455 R24 2.34581 -0.00186 0.00000 -0.00034 -0.00034 2.34547 R25 2.57205 -0.00029 0.00000 -0.00053 -0.00053 2.57152 R26 1.91167 -0.00077 0.00000 -0.00056 -0.00056 1.91111 R27 1.90737 -0.00072 0.00000 -0.00052 -0.00052 1.90685 R28 2.80541 -0.00245 0.00000 -0.00007 -0.00007 2.80534 R29 2.69524 -0.00059 0.00000 -0.00125 -0.00125 2.69399 R30 2.57478 -0.00464 0.00000 -0.00424 -0.00423 2.57055 R31 2.56041 -0.00039 0.00000 0.00021 0.00020 2.56061 R32 2.50830 -0.00095 0.00000 -0.00046 -0.00046 2.50783 R33 2.87175 0.00758 0.00000 0.01230 0.01230 2.88405 R34 2.06844 -0.00010 0.00000 -0.00011 -0.00011 2.06833 R35 2.06892 0.00021 0.00000 -0.00027 -0.00027 2.06865 R36 2.92820 -0.00022 0.00000 0.00017 0.00015 2.92834 R37 2.07144 0.00040 0.00000 0.00085 0.00085 2.07229 R38 2.89500 0.00236 0.00000 0.00566 0.00567 2.90067 R39 2.06966 -0.00113 0.00000 -0.00250 -0.00250 2.06716 R40 2.93450 -0.00728 0.00000 -0.00822 -0.00822 2.92628 R41 2.07646 0.00075 0.00000 0.00239 0.00239 2.07886 R42 2.08338 -0.00105 0.00000 -0.00214 -0.00214 2.08124 R43 2.70263 -0.00046 0.00000 -0.00124 -0.00123 2.70139 R44 2.57266 -0.00018 0.00000 0.00030 0.00030 2.57297 R45 2.04730 -0.00467 0.00000 -0.00402 -0.00402 2.04327 R46 2.04876 -0.00052 0.00000 -0.00034 -0.00034 2.04842 A1 1.74377 -0.00100 0.00000 -0.00409 -0.00408 1.73969 A2 1.79119 0.00294 0.00000 0.00663 0.00663 1.79782 A3 2.00926 0.00038 0.00000 0.00275 0.00275 2.01201 A4 1.82811 -0.00280 0.00000 -0.00304 -0.00304 1.82507 A5 1.96801 0.00148 0.00000 0.00182 0.00181 1.96982 A6 2.08280 -0.00115 0.00000 -0.00422 -0.00423 2.07856 A7 1.73366 0.00404 0.00000 0.00802 0.00799 1.74165 A8 1.82063 0.00329 0.00000 0.00767 0.00765 1.82828 A9 1.96814 -0.00460 0.00000 -0.01077 -0.01077 1.95738 A10 1.76358 0.00172 0.00000 0.00363 0.00360 1.76717 A11 2.08901 -0.00199 0.00000 -0.00486 -0.00485 2.08416 A12 2.04450 -0.00080 0.00000 -0.00025 -0.00024 2.04426 A13 1.77915 0.00090 0.00000 0.00009 0.00009 1.77924 A14 1.79386 -0.00034 0.00000 0.00107 0.00107 1.79492 A15 1.98954 -0.00133 0.00000 -0.00225 -0.00225 1.98729 A16 1.84483 0.00018 0.00000 0.00031 0.00031 1.84514 A17 1.99988 0.00091 0.00000 0.00089 0.00089 2.00077 A18 2.02796 -0.00024 0.00000 0.00001 0.00001 2.02797 A19 2.24949 0.00806 0.00000 0.00849 0.00849 2.25798 A20 2.21343 -0.00304 0.00000 -0.00422 -0.00422 2.20921 A21 2.10041 -0.00119 0.00000 -0.00470 -0.00470 2.09571 A22 1.96304 0.00046 0.00000 0.00006 0.00006 1.96311 A23 1.95569 0.00090 0.00000 0.00427 0.00427 1.95996 A24 1.99091 0.00040 0.00000 0.00032 0.00032 1.99123 A25 1.94142 0.00023 0.00000 0.00058 0.00058 1.94200 A26 1.83931 -0.00507 0.00000 -0.00860 -0.00860 1.83071 A27 1.83594 -0.00145 0.00000 0.01805 0.01805 1.85399 A28 1.95152 -0.00115 0.00000 -0.00143 -0.00141 1.95011 A29 2.03593 0.00016 0.00000 0.00127 0.00126 2.03719 A30 2.10062 -0.00030 0.00000 0.00052 0.00051 2.10112 A31 2.05320 0.00019 0.00000 0.00161 0.00160 2.05479 A32 2.03203 -0.00306 0.00000 0.00686 0.00681 2.03884 A33 2.13342 0.00267 0.00000 -0.00413 -0.00420 2.12922 A34 2.11285 0.00040 0.00000 -0.00078 -0.00086 2.11199 A35 2.09690 -0.00089 0.00000 0.00052 0.00049 2.09739 A36 1.86593 0.01583 0.00000 0.03002 0.02985 1.89577 A37 1.91028 -0.00933 0.00000 -0.02780 -0.02761 1.88266 A38 1.90487 -0.00088 0.00000 0.01725 0.01691 1.92178 A39 1.93758 -0.00524 0.00000 -0.01345 -0.01333 1.92425 A40 1.93454 -0.00154 0.00000 -0.00004 -0.00049 1.93405 A41 1.90989 0.00128 0.00000 -0.00526 -0.00524 1.90465 A42 1.88159 0.00654 0.00000 0.01271 0.01272 1.89431 A43 1.86426 -0.00102 0.00000 -0.00268 -0.00273 1.86153 A44 1.94077 -0.00116 0.00000 -0.00245 -0.00244 1.93833 A45 1.98794 -0.00377 0.00000 0.00124 0.00124 1.98918 A46 1.88204 -0.00266 0.00000 -0.00812 -0.00811 1.87393 A47 1.90796 0.00212 0.00000 -0.00049 -0.00051 1.90745 A48 1.89921 0.00744 0.00000 0.02521 0.02521 1.92442 A49 1.86317 -0.00233 0.00000 -0.00307 -0.00312 1.86005 A50 1.87922 -0.00021 0.00000 0.00793 0.00793 1.88715 A51 1.96973 -0.00298 0.00000 -0.00089 -0.00106 1.96867 A52 1.92117 -0.00132 0.00000 -0.01155 -0.01173 1.90944 A53 1.92808 -0.00033 0.00000 -0.01596 -0.01606 1.91202 A54 1.99336 -0.00135 0.00000 0.00321 0.00321 1.99656 A55 1.90195 -0.00235 0.00000 -0.00517 -0.00516 1.89679 A56 1.93717 0.00142 0.00000 0.00658 0.00655 1.94372 A57 1.78450 0.00166 0.00000 0.00084 0.00083 1.78533 A58 1.89960 0.00027 0.00000 -0.00004 -0.00005 1.89954 A59 1.94245 0.00034 0.00000 -0.00633 -0.00633 1.93611 A60 1.89637 0.00322 0.00000 -0.00079 -0.00079 1.89558 A61 1.93288 -0.00487 0.00000 -0.00209 -0.00208 1.93081 A62 1.93656 -0.00039 0.00000 -0.00324 -0.00324 1.93332 A63 1.80036 0.00233 0.00000 0.00010 0.00010 1.80045 A64 1.94791 -0.00163 0.00000 0.00412 0.00412 1.95203 A65 1.94512 0.00148 0.00000 0.00212 0.00210 1.94723 A66 2.05674 0.00083 0.00000 0.00570 0.00568 2.06243 A67 2.16207 -0.00119 0.00000 -0.00568 -0.00569 2.15639 A68 2.06437 0.00036 0.00000 -0.00003 -0.00006 2.06431 A69 2.03705 -0.00011 0.00000 -0.00084 -0.00083 2.03622 A70 2.09531 0.00015 0.00000 0.00163 0.00163 2.09694 A71 2.15044 -0.00003 0.00000 -0.00071 -0.00072 2.14971 A72 2.10410 0.00031 0.00000 0.00248 0.00248 2.10658 A73 2.02516 -0.00035 0.00000 -0.00284 -0.00284 2.02232 A74 2.15392 0.00004 0.00000 0.00036 0.00036 2.15428 A75 2.03718 -0.00015 0.00000 -0.00120 -0.00120 2.03598 A76 2.13582 0.00083 0.00000 0.00374 0.00374 2.13956 A77 2.11016 -0.00068 0.00000 -0.00253 -0.00253 2.10763 D1 -3.10764 0.00188 0.00000 0.02559 0.02559 -3.08205 D2 1.29599 0.00438 0.00000 0.02830 0.02832 1.32431 D3 -0.99506 0.00320 0.00000 0.02646 0.02644 -0.96861 D4 -1.97907 0.00021 0.00000 -0.00070 -0.00071 -1.97978 D5 -0.12921 0.00230 0.00000 0.00426 0.00426 -0.12495 D6 2.16209 -0.00034 0.00000 -0.00233 -0.00233 2.15976 D7 2.54563 -0.00160 0.00000 -0.00971 -0.00971 2.53591 D8 0.73109 -0.00066 0.00000 -0.00658 -0.00657 0.72452 D9 -1.49167 0.00072 0.00000 -0.00311 -0.00312 -1.49479 D10 -1.74556 -0.00178 0.00000 -0.00342 -0.00344 -1.74900 D11 0.06998 0.00204 0.00000 0.00465 0.00468 0.07466 D12 2.30654 0.00043 0.00000 0.00293 0.00292 2.30947 D13 2.99181 0.00790 0.00000 0.04480 0.04482 3.03662 D14 1.12954 0.00304 0.00000 0.03392 0.03390 1.16344 D15 -1.14404 0.00404 0.00000 0.03453 0.03453 -1.10951 D16 1.34776 -0.00300 0.00000 -0.00332 -0.00333 1.34442 D17 3.14068 0.00267 0.00000 0.00829 0.00831 -3.13419 D18 -0.84127 0.00092 0.00000 0.00477 0.00476 -0.83651 D19 -2.67984 0.00106 0.00000 0.00366 0.00366 -2.67619 D20 1.69456 0.00069 0.00000 0.00297 0.00297 1.69753 D21 -0.51521 0.00206 0.00000 0.00357 0.00357 -0.51164 D22 -0.96117 -0.00020 0.00000 -0.00015 -0.00015 -0.96132 D23 0.90835 -0.00019 0.00000 0.00113 0.00113 0.90948 D24 -3.11884 0.00031 0.00000 0.00206 0.00206 -3.11678 D25 -2.30636 0.00106 0.00000 -0.00019 -0.00019 -2.30655 D26 2.11797 0.00014 0.00000 -0.00077 -0.00077 2.11720 D27 -0.12144 -0.00105 0.00000 -0.00224 -0.00224 -0.12369 D28 -2.70217 -0.00496 0.00000 -0.03707 -0.03740 -2.73957 D29 1.48099 -0.00276 0.00000 -0.02303 -0.02301 1.45798 D30 -0.60878 0.00182 0.00000 -0.01034 -0.01004 -0.61882 D31 0.76150 0.00149 0.00000 -0.00752 -0.00750 0.75400 D32 2.74434 0.00126 0.00000 -0.00796 -0.00796 2.73638 D33 -1.39376 0.00103 0.00000 -0.01511 -0.01513 -1.40889 D34 2.28275 0.00297 0.00000 0.05229 0.05229 2.33504 D35 0.31707 0.00097 0.00000 0.05370 0.05370 0.37077 D36 -1.85267 0.00286 0.00000 0.05480 0.05480 -1.79787 D37 -2.36528 0.00109 0.00000 -0.01889 -0.01888 -2.38416 D38 -0.22213 -0.00030 0.00000 -0.01176 -0.01172 -0.23385 D39 1.85831 0.00099 0.00000 -0.01538 -0.01537 1.84294 D40 2.00866 0.00011 0.00000 0.01851 0.01847 2.02713 D41 -0.12206 0.00083 0.00000 0.00706 0.00705 -0.11501 D42 -2.19262 0.00255 0.00000 0.02325 0.02340 -2.16921 D43 0.20131 -0.00034 0.00000 -0.00582 -0.00582 0.19549 D44 -2.96939 0.00005 0.00000 -0.00290 -0.00290 -2.97229 D45 2.88152 -0.00016 0.00000 0.00248 0.00249 2.88401 D46 -0.28918 0.00023 0.00000 0.00541 0.00541 -0.28377 D47 -3.04919 0.00034 0.00000 -0.01080 -0.01078 -3.05997 D48 1.16862 -0.00053 0.00000 -0.01679 -0.01681 1.15181 D49 -0.95216 0.00114 0.00000 -0.01115 -0.01117 -0.96332 D50 -0.01268 0.00036 0.00000 0.01010 0.01013 -0.00256 D51 -2.07807 -0.00051 0.00000 0.00411 0.00411 -2.07396 D52 2.08435 0.00115 0.00000 0.00975 0.00975 2.09409 D53 -0.08004 0.00062 0.00000 0.01080 0.01087 -0.06917 D54 3.06091 0.00024 0.00000 -0.00059 -0.00054 3.06037 D55 -3.11787 0.00046 0.00000 -0.00961 -0.00960 -3.12747 D56 0.02308 0.00007 0.00000 -0.02101 -0.02101 0.00207 D57 -3.06896 0.00002 0.00000 -0.00957 -0.00949 -3.07845 D58 0.07154 -0.00012 0.00000 -0.00822 -0.00817 0.06337 D59 -0.03725 -0.00015 0.00000 0.01272 0.01272 -0.02452 D60 3.10326 -0.00030 0.00000 0.01407 0.01405 3.11731 D61 -3.13991 -0.00027 0.00000 0.00415 0.00423 -3.13568 D62 0.00237 0.00014 0.00000 0.01628 0.01629 0.01865 D63 3.09756 0.00016 0.00000 -0.00092 -0.00093 3.09664 D64 -0.01392 -0.00025 0.00000 -0.00399 -0.00399 -0.01791 D65 0.88326 0.00780 0.00000 0.11629 0.11632 0.99957 D66 2.94798 0.00800 0.00000 0.12860 0.12870 3.07668 D67 -1.17227 0.00441 0.00000 0.09842 0.09856 -1.07370 D68 2.96573 0.00323 0.00000 0.09338 0.09328 3.05901 D69 -1.25273 0.00342 0.00000 0.10570 0.10566 -1.14707 D70 0.91020 -0.00016 0.00000 0.07552 0.07553 0.98573 D71 -1.19097 0.00019 0.00000 0.07743 0.07732 -1.11365 D72 0.87376 0.00039 0.00000 0.08974 0.08970 0.96346 D73 3.03669 -0.00320 0.00000 0.05956 0.05957 3.09626 D74 2.51464 -0.00130 0.00000 0.00939 0.00939 2.52403 D75 0.46318 0.00113 0.00000 0.01352 0.01351 0.47669 D76 -1.59316 -0.00021 0.00000 0.02034 0.02033 -1.57282 D77 -1.69327 0.00392 0.00000 0.02411 0.02411 -1.66916 D78 2.53846 0.00635 0.00000 0.02824 0.02823 2.56669 D79 0.48212 0.00501 0.00000 0.03505 0.03505 0.51717 D80 0.41306 -0.00049 0.00000 0.01417 0.01417 0.42723 D81 -1.63840 0.00194 0.00000 0.01830 0.01830 -1.62011 D82 2.58845 0.00060 0.00000 0.02511 0.02511 2.61357 D83 -1.64413 0.00335 0.00000 0.00472 0.00469 -1.63944 D84 0.40785 0.00037 0.00000 0.00203 0.00202 0.40987 D85 2.49813 0.00269 0.00000 0.00665 0.00662 2.50476 D86 2.55339 -0.00255 0.00000 -0.02382 -0.02377 2.52961 D87 -1.67782 -0.00553 0.00000 -0.02650 -0.02645 -1.70427 D88 0.41246 -0.00322 0.00000 -0.02189 -0.02184 0.39062 D89 0.39426 0.00160 0.00000 0.00401 0.00400 0.39827 D90 2.44624 -0.00138 0.00000 0.00132 0.00133 2.44757 D91 -1.74666 0.00094 0.00000 0.00594 0.00594 -1.74073 D92 -0.60593 0.00295 0.00000 -0.01325 -0.01325 -0.61918 D93 -2.63206 0.00014 0.00000 -0.01146 -0.01146 -2.64352 D94 1.55892 -0.00003 0.00000 -0.01744 -0.01744 1.54149 D95 1.50981 0.00119 0.00000 -0.01149 -0.01149 1.49832 D96 -0.51632 -0.00162 0.00000 -0.00970 -0.00970 -0.52603 D97 -2.60852 -0.00179 0.00000 -0.01568 -0.01568 -2.62421 D98 -2.74785 0.00255 0.00000 -0.01383 -0.01383 -2.76168 D99 1.50920 -0.00027 0.00000 -0.01203 -0.01204 1.49716 D100 -0.58300 -0.00044 0.00000 -0.01802 -0.01803 -0.60102 D101 -3.11021 -0.00023 0.00000 -0.00765 -0.00766 -3.11787 D102 0.03767 -0.00023 0.00000 -0.00836 -0.00835 0.02931 D103 0.00031 0.00019 0.00000 -0.00453 -0.00454 -0.00423 D104 -3.13500 0.00019 0.00000 -0.00523 -0.00523 -3.14023 D105 0.02516 0.00004 0.00000 -0.00011 -0.00010 0.02506 D106 -3.12261 0.00004 0.00000 0.00060 0.00060 -3.12202 D107 -3.11526 0.00019 0.00000 -0.00156 -0.00153 -3.11679 D108 0.02015 0.00020 0.00000 -0.00084 -0.00083 0.01932 Item Value Threshold Converged? Maximum Force 0.015830 0.002500 NO RMS Force 0.002735 0.001667 NO Maximum Displacement 1.050534 0.010000 NO RMS Displacement 0.298381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937628 0.000000 3 P 2.918458 5.352507 0.000000 4 O 1.612260 1.637378 3.766097 0.000000 5 O 1.639234 4.106222 1.627859 2.484944 0.000000 6 O 3.646398 1.591747 5.565854 2.470001 4.705684 7 O 1.599578 3.483456 3.026511 2.513755 2.562198 8 O 3.090483 1.618356 5.890391 2.578690 4.632590 9 O 4.055066 6.550388 1.593674 4.914122 2.502689 10 O 3.672848 5.335297 1.608694 3.877317 2.530192 11 O 8.559473 6.961933 10.308130 8.013799 9.857323 12 O 7.991965 6.233780 9.313612 7.147403 8.993251 13 O 5.189402 4.111518 6.752792 4.732059 6.355269 14 O 1.471030 3.495245 3.953796 2.605549 2.593212 15 O 4.003835 1.470991 6.277009 2.580890 4.915161 16 O 3.274399 5.844739 1.480620 4.415686 2.606205 17 O 8.302201 7.474954 10.053901 8.256419 9.684179 18 N 7.302574 7.660017 9.242715 7.994342 8.717629 19 N 6.013991 5.357858 7.874631 6.009021 7.413835 20 N 7.491679 7.238333 9.388962 7.817276 8.937592 21 C 4.981073 2.636117 6.960322 3.866226 6.137659 22 C 6.274492 5.225504 7.926151 5.961154 7.542806 23 C 5.655377 3.890435 7.255374 4.788804 6.738188 24 C 7.212988 5.563325 9.077124 6.628771 8.533678 25 C 7.086750 5.134476 8.773658 6.221758 8.243946 26 C 7.280905 6.688656 9.124132 7.374005 8.699811 27 C 6.607984 6.700022 8.571890 7.123288 8.058422 28 C 4.866382 4.628589 6.867626 5.082972 6.318005 29 C 5.184842 5.392399 7.231398 5.712071 6.652031 30 H 2.177276 4.448890 2.607087 3.336283 2.625005 31 H 3.209999 2.183137 6.118421 2.909307 4.722889 32 H 4.303046 6.537799 2.180284 4.916143 2.669213 33 H 4.169731 5.709067 2.161207 4.379610 3.266854 34 H 8.680374 7.348734 10.414352 8.311110 10.011284 35 H 8.605195 6.951463 9.956291 7.873480 9.668575 36 H 8.289929 8.593268 10.155496 8.966088 9.688791 37 H 6.972455 7.661267 8.843447 7.830985 8.320795 38 H 5.663633 3.055104 7.533624 4.340593 6.680591 39 H 5.151461 2.744558 7.456362 4.174101 6.495869 40 H 6.943713 6.137362 8.274573 6.719267 8.092602 41 H 5.839617 4.256270 7.035144 4.913127 6.690505 42 H 7.091134 5.288746 9.242129 6.503889 8.524810 43 H 7.494805 5.190276 9.346659 6.468877 8.673501 44 H 3.940303 3.685242 5.965538 4.050380 5.370817 45 H 4.593809 5.231640 6.687778 5.346224 6.038427 6 7 8 9 10 6 O 0.000000 7 O 3.519658 0.000000 8 O 2.481528 3.425352 0.000000 9 O 6.963136 4.489071 7.116000 0.000000 10 O 5.250998 3.648596 6.227177 2.552805 0.000000 11 O 5.789600 7.617307 6.534021 11.886511 10.068340 12 O 4.758356 7.122893 6.438750 10.863548 8.696742 13 O 2.810678 4.179632 3.968087 8.330036 6.541567 14 O 4.550165 2.647789 3.118177 4.757455 4.979171 15 O 2.645236 4.843657 2.637016 7.272555 6.147574 16 O 5.874672 2.739510 6.059656 2.588290 2.623527 17 O 6.576324 7.186553 6.578133 11.592846 10.193090 18 N 7.602192 6.502599 6.203933 10.461349 10.083344 19 N 4.566759 4.946270 4.466175 9.401613 8.079504 20 N 6.750815 6.470419 5.996875 10.808924 9.884463 21 C 1.449925 4.702579 3.074783 8.391861 6.597898 22 C 4.069460 5.196467 4.750752 9.504527 7.830629 23 C 2.417549 4.947161 4.145041 8.786600 6.806138 24 C 4.429237 6.362292 5.155693 10.638623 8.875318 25 C 3.800944 6.360449 5.189825 10.313324 8.323133 26 C 5.957950 6.199094 5.657547 10.626965 9.405124 27 C 6.455155 5.691179 5.345269 9.909839 9.239963 28 C 4.150686 3.869564 3.570373 8.335952 7.271223 29 C 5.230385 4.307407 4.083301 8.580675 7.897376 30 H 4.440698 0.987155 4.372105 4.030081 3.461299 31 H 3.369030 3.858089 0.974694 7.191003 6.623607 32 H 7.046883 4.978734 7.260583 0.973398 2.717854 33 H 5.363713 3.764882 6.542011 3.217209 0.973203 34 H 6.244707 7.647135 6.746744 11.992487 10.295392 35 H 5.516812 7.643234 6.975068 11.528395 9.418421 36 H 8.458351 7.432352 7.145850 11.380099 10.976491 37 H 7.756879 6.264471 6.196727 9.960715 9.817393 38 H 2.067393 5.558714 3.802450 8.894497 7.007675 39 H 2.095722 4.951273 2.650262 8.865385 7.296394 40 H 4.880765 5.703719 5.743908 9.863845 8.116188 41 H 2.671091 5.099472 4.822179 8.548760 6.366041 42 H 4.422301 6.415536 4.676092 10.762030 9.164395 43 H 4.024008 6.973795 5.314743 10.839618 8.870960 44 H 3.185848 2.968697 2.840324 7.456795 6.288412 45 H 5.347154 3.898357 3.875880 7.927280 7.533274 11 12 13 14 15 11 O 0.000000 12 O 2.622689 0.000000 13 O 3.563721 3.113673 0.000000 14 O 9.118482 8.894932 6.010016 0.000000 15 O 7.789272 6.944473 5.304135 4.355814 0.000000 16 O 9.906071 9.160182 6.446218 4.177384 6.994664 17 O 2.677474 4.851437 4.077706 8.613320 8.573700 18 N 6.859143 8.545784 6.195788 6.900183 8.826552 19 N 3.358941 4.518437 2.350726 6.372795 6.582566 20 N 4.688899 6.572915 4.733101 7.478620 8.421872 21 C 4.629846 3.672500 2.435547 5.725565 3.321344 22 C 2.483811 3.064357 1.410843 6.905120 6.369991 23 C 3.606457 2.393719 1.441770 6.537125 4.776315 24 C 1.403907 2.434930 2.375959 7.774845 6.430472 25 C 2.400273 1.411151 2.386907 7.845827 5.835861 26 C 3.400834 5.233278 3.665663 7.496336 7.858545 27 C 5.615335 7.195730 4.863122 6.433315 7.913393 28 C 4.622253 5.434928 2.660146 5.099323 5.941648 29 C 5.643057 6.743231 4.019423 5.076363 6.664673 30 H 8.235476 7.757887 4.828080 3.091035 5.775322 31 H 7.343278 7.376417 4.910986 2.804497 2.831039 32 H 12.249594 11.108204 8.692091 4.990433 7.075425 33 H 9.732027 8.316265 6.265755 5.532160 6.637515 34 H 0.988771 3.437434 3.806611 9.164535 8.283520 35 H 1.991733 0.979707 3.508008 9.441908 7.718191 36 H 7.091667 8.978092 6.848961 7.908327 9.751702 37 H 7.672224 9.180985 6.614028 6.443383 8.831399 38 H 5.109481 3.816210 3.381248 6.430102 3.276956 39 H 4.442843 4.111603 2.735707 5.628102 3.370260 40 H 2.550638 3.073413 2.074814 7.662591 7.318435 41 H 4.279827 2.416313 2.063155 6.906604 5.089989 42 H 2.075219 3.356698 2.872124 7.466422 6.057819 43 H 2.917595 2.075245 3.282803 8.175298 5.626373 44 H 4.957069 5.241451 2.205622 4.366156 5.066750 45 H 6.633514 7.542659 4.643389 4.274219 6.486503 16 17 18 19 20 16 O 0.000000 17 O 9.335543 0.000000 18 N 8.345627 4.575376 0.000000 19 N 7.258967 2.289841 4.059740 0.000000 20 N 8.556256 2.288146 2.287766 2.387170 0.000000 21 C 7.151586 5.827084 7.559727 4.146300 6.372978 22 C 7.451739 2.692430 5.539903 1.484521 3.717968 23 C 7.215960 4.941133 7.388257 3.514865 5.871251 24 C 8.762198 2.933347 6.344124 2.544479 4.398609 25 C 8.666455 4.417153 7.650705 3.706288 5.830447 26 C 8.389004 1.241169 3.543374 1.425598 1.355017 27 C 7.736736 3.477474 1.360790 2.699594 1.327088 28 C 6.255847 3.530438 3.625887 1.360275 2.768395 29 C 6.498175 4.029593 2.418493 2.365424 2.424981 30 H 1.914099 7.616418 6.698419 5.459752 6.803415 31 H 6.340163 7.237331 6.320454 5.172887 6.424915 32 H 3.434339 12.122343 11.097279 9.896883 11.402896 33 H 2.652517 9.847603 9.992479 7.835003 9.657812 34 H 9.882462 1.772739 6.181541 3.011054 3.937496 35 H 9.683517 4.299645 8.345410 4.428576 6.240604 36 H 9.200957 4.625835 1.011317 4.595930 2.436040 37 H 7.929108 5.471400 1.009060 4.666577 3.200880 38 H 7.884939 6.659142 8.593576 5.154380 7.363192 39 H 7.576380 5.435472 6.921958 3.804608 5.814551 40 H 7.681701 2.603211 5.899071 2.092428 3.946324 41 H 7.066754 5.717201 8.242097 4.349661 6.728010 42 H 8.977218 3.116956 5.956010 2.599711 4.191165 43 H 9.370147 5.114571 8.229856 4.476736 6.479837 44 H 5.499739 4.363001 4.558107 2.074364 3.847013 45 H 5.976001 5.113553 2.709734 3.350886 3.406113 21 22 23 24 25 21 C 0.000000 22 C 3.410962 0.000000 23 C 1.526173 2.361266 0.000000 24 C 3.310939 1.549613 2.415832 0.000000 25 C 2.549640 2.412661 1.534970 1.548522 0.000000 26 C 5.416665 2.479044 4.728697 3.124139 4.563087 27 C 6.332236 4.180145 6.062224 5.035367 6.318523 28 C 4.130492 2.488790 3.876942 3.598268 4.491496 29 C 5.325428 3.738256 5.217961 4.752093 5.779814 30 H 5.607053 5.767046 5.704829 7.050718 7.101517 31 H 3.979422 5.614348 5.107048 5.991176 6.096099 32 H 8.491879 9.929828 9.004328 10.968174 10.538449 33 H 6.610569 7.511819 6.597840 8.618292 8.075085 34 H 5.212207 2.493926 4.185709 1.913664 3.206403 35 H 4.408126 3.050876 3.102321 2.327811 1.929712 36 H 8.319055 6.036079 8.043101 6.765819 8.162265 37 H 7.891250 6.138882 7.827078 7.041081 8.252519 38 H 1.094511 4.298400 2.164151 3.924925 2.847939 39 H 1.094684 3.365507 2.171356 3.099652 2.774210 40 H 4.289283 1.096608 3.007904 2.174055 2.922219 41 H 2.152911 3.105496 1.093894 3.286993 2.162530 42 H 3.278570 2.170767 2.883097 1.100084 2.196645 43 H 2.606970 3.354177 2.197059 2.205620 1.101346 44 H 3.421507 2.635158 3.331223 3.751194 4.275474 45 H 5.688395 4.617225 5.788011 5.644532 6.531118 26 27 28 29 30 26 C 0.000000 27 C 2.324817 0.000000 28 C 2.425013 2.375620 0.000000 29 C 2.790409 1.429515 1.361555 0.000000 30 H 6.621476 5.986576 4.390153 4.679816 0.000000 31 H 6.257185 5.641987 4.179339 4.419351 4.736687 32 H 11.171199 10.513296 8.843108 9.145987 4.677588 33 H 9.126064 9.102136 7.133989 7.821232 3.487467 34 H 2.695560 4.990353 4.353838 5.221490 8.193295 35 H 4.886724 7.020335 5.524303 6.760456 8.235037 36 H 3.788903 2.027848 4.399877 3.311166 7.593573 37 H 4.371554 2.063744 3.969960 2.631203 6.378449 38 H 6.363492 7.373569 5.212979 6.395588 6.466162 39 H 4.962966 5.752923 3.762313 4.828276 5.885877 40 H 2.687203 4.572309 3.169726 4.307278 6.134103 41 H 5.565013 6.912042 4.671712 6.020848 5.776684 42 H 3.105844 4.724184 3.460815 4.459770 7.173081 43 H 5.273214 6.943214 5.180277 6.405280 7.790252 44 H 3.376848 3.391735 1.081254 2.155252 3.619459 45 H 3.874225 2.210809 2.130362 1.083976 4.212463 31 32 33 34 35 31 H 0.000000 32 H 7.298977 0.000000 33 H 7.041031 3.537239 0.000000 34 H 7.514673 12.422971 9.935060 0.000000 35 H 7.893129 11.828962 8.998102 2.756288 0.000000 36 H 7.282553 12.040525 10.838549 6.320435 8.675010 37 H 6.204330 10.613287 9.780660 7.041458 9.056912 38 H 4.611020 8.889008 7.059578 5.826466 4.647023 39 H 3.472635 8.990135 7.364105 4.948331 4.682444 40 H 6.614224 10.344902 7.674394 2.399083 2.858046 41 H 5.787868 8.737017 6.078734 4.889310 3.270071 42 H 5.411321 11.062310 9.013426 2.426063 3.317645 43 H 6.154067 10.983699 8.711356 3.813834 2.586326 44 H 3.566421 7.910514 6.196460 4.880394 5.518054 45 H 4.024116 8.495358 7.556629 6.267621 7.651780 36 37 38 39 40 36 H 0.000000 37 H 1.729354 0.000000 38 H 9.339479 8.937325 0.000000 39 H 7.672349 7.282790 1.783680 0.000000 40 H 6.278471 6.529583 5.107276 4.389076 0.000000 41 H 8.898756 8.640385 2.468710 3.068005 3.464864 42 H 6.410744 6.647309 3.897974 2.713186 3.025978 43 H 8.750668 8.833515 2.551362 2.687502 3.966102 44 H 5.395538 4.753965 4.513491 3.230239 3.389708 45 H 3.703154 2.507417 6.743136 5.208942 5.221800 41 42 43 44 45 41 H 0.000000 42 H 3.908573 0.000000 43 H 2.793545 2.423711 0.000000 44 H 4.026865 3.682993 4.941559 0.000000 45 H 6.536937 5.304244 7.108041 2.511859 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.877302 0.502424 0.762825 2 15 0 -1.136638 -1.618770 1.811769 3 15 0 -4.793286 0.553085 -1.438046 4 8 0 -2.471897 -1.027222 1.071390 5 8 0 -4.360133 0.267117 0.104850 6 8 0 -0.292943 -2.059984 0.536164 7 8 0 -1.941545 0.879509 -0.478470 8 8 0 -0.318179 -0.308537 2.293941 9 8 0 -6.355441 0.834330 -1.295317 10 8 0 -4.672373 -0.899601 -2.118470 11 8 0 5.298696 -1.459694 -0.839586 12 8 0 3.679273 -3.300215 -1.771492 13 8 0 1.775097 -0.955898 -1.014357 14 8 0 -2.906185 1.392986 1.933292 15 8 0 -1.468787 -2.617814 2.839095 16 8 0 -4.026389 1.642909 -2.083327 17 8 0 5.224509 1.215978 -0.903919 18 7 0 3.060900 4.743146 1.048503 19 7 0 3.003682 0.955145 -0.410697 20 7 0 4.149358 2.999412 0.044252 21 6 0 1.066036 -2.540024 0.694346 22 6 0 3.066597 -0.388525 -1.038706 23 6 0 1.808842 -2.343492 -0.624296 24 6 0 4.002449 -1.382773 -0.305936 25 6 0 3.289711 -2.737923 -0.537225 26 6 0 4.198411 1.732579 -0.434080 27 6 0 3.016340 3.482369 0.538401 28 6 0 1.842339 1.469493 0.076208 29 6 0 1.799447 2.733434 0.580633 30 1 0 -2.383992 1.494179 -1.111633 31 1 0 -0.705381 0.096654 3.091388 32 1 0 -6.848292 0.122428 -0.850572 33 1 0 -4.180948 -0.856686 -2.957387 34 1 0 5.556864 -0.521704 -1.016194 35 1 0 4.534227 -2.882598 -2.004890 36 1 0 3.895977 5.281166 0.858920 37 1 0 2.207831 5.249593 1.232860 38 1 0 1.019099 -3.603738 0.947847 39 1 0 1.564080 -1.999559 1.505631 40 1 0 3.417814 -0.252390 -2.068591 41 1 0 1.319456 -2.929258 -1.407867 42 1 0 4.023945 -1.127597 0.763928 43 1 0 3.478605 -3.440958 0.289228 44 1 0 0.982090 0.815884 0.032874 45 1 0 0.878780 3.137833 0.985404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1932012 0.0782055 0.0682490 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3823.2885691358 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28554044 A.U. after 12 cycles Convg = 0.8588D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005570220 RMS 0.001028474 Step number 25 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.39D-01 RLast= 3.44D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00314 0.00594 0.00781 0.01068 0.01126 Eigenvalues --- 0.01278 0.01611 0.02310 0.02565 0.02595 Eigenvalues --- 0.02644 0.02713 0.02880 0.02899 0.03213 Eigenvalues --- 0.03240 0.03754 0.03895 0.04097 0.04460 Eigenvalues --- 0.04950 0.05139 0.05194 0.05347 0.05380 Eigenvalues --- 0.05419 0.05458 0.05500 0.05531 0.05725 Eigenvalues --- 0.05771 0.05933 0.06103 0.06280 0.06763 Eigenvalues --- 0.07336 0.07620 0.08111 0.08341 0.10898 Eigenvalues --- 0.11722 0.13403 0.13511 0.13903 0.14071 Eigenvalues --- 0.14394 0.14524 0.14692 0.14879 0.15101 Eigenvalues --- 0.15483 0.15532 0.15950 0.15985 0.15999 Eigenvalues --- 0.16005 0.16018 0.16056 0.16079 0.16366 Eigenvalues --- 0.16808 0.17025 0.17233 0.18926 0.20030 Eigenvalues --- 0.20594 0.21347 0.21519 0.21612 0.21863 Eigenvalues --- 0.21970 0.22304 0.22511 0.22630 0.24159 Eigenvalues --- 0.24608 0.24877 0.24973 0.25056 0.25803 Eigenvalues --- 0.26946 0.27033 0.27767 0.30080 0.33311 Eigenvalues --- 0.33822 0.33947 0.34228 0.34288 0.34348 Eigenvalues --- 0.34616 0.37715 0.39527 0.40153 0.41357 Eigenvalues --- 0.43549 0.46550 0.47313 0.48827 0.49428 Eigenvalues --- 0.50833 0.51254 0.52668 0.54765 0.57245 Eigenvalues --- 0.58914 0.60859 0.61066 0.61607 0.65115 Eigenvalues --- 0.67871 0.72924 0.76659 0.77038 0.77174 Eigenvalues --- 0.79079 0.86186 0.92173 0.93124 0.94003 Eigenvalues --- 0.94742 0.95988 0.97510 0.98406 0.99912 Eigenvalues --- 1.00155 1.00379 1.01712 1.349601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.686 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.93757 0.06243 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.13002907 RMS(Int)= 0.00457292 Iteration 2 RMS(Cart)= 0.00579037 RMS(Int)= 0.00011928 Iteration 3 RMS(Cart)= 0.00008120 RMS(Int)= 0.00009084 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04673 0.00034 -0.00015 -0.00167 -0.00182 3.04491 R2 3.09770 0.00191 -0.00012 -0.00242 -0.00254 3.09517 R3 3.02276 -0.00160 0.00009 -0.00295 -0.00286 3.01990 R4 2.77984 0.00006 0.00000 -0.00034 -0.00034 2.77951 R5 3.09420 0.00001 -0.00021 -0.00228 -0.00249 3.09170 R6 3.00797 -0.00013 -0.00013 -0.00128 -0.00141 3.00656 R7 3.05825 -0.00167 0.00009 -0.00330 -0.00321 3.05503 R8 2.77977 -0.00007 0.00003 -0.00060 -0.00057 2.77920 R9 3.07621 -0.00157 0.00001 -0.00286 -0.00285 3.07336 R10 3.01161 -0.00087 0.00010 -0.00090 -0.00080 3.01081 R11 3.03999 -0.00102 0.00008 -0.00212 -0.00203 3.03796 R12 2.79797 0.00012 -0.00003 -0.00195 -0.00198 2.79599 R13 2.73996 -0.00143 -0.00023 -0.00339 -0.00361 2.73635 R14 1.86545 0.00092 -0.00008 -0.00259 -0.00268 1.86277 R15 1.84190 -0.00052 0.00005 -0.00292 -0.00287 1.83903 R16 1.83946 -0.00039 0.00005 -0.00234 -0.00230 1.83716 R17 1.83909 -0.00061 0.00006 -0.00311 -0.00305 1.83604 R18 2.65300 -0.00068 0.00034 -0.00159 -0.00126 2.65174 R19 1.86851 -0.00118 0.00007 -0.00498 -0.00491 1.86360 R20 2.66669 -0.00169 0.00013 -0.00442 -0.00429 2.66240 R21 1.85138 -0.00221 0.00038 -0.00674 -0.00636 1.84501 R22 2.66611 -0.00263 -0.00016 -0.00299 -0.00304 2.66307 R23 2.72455 -0.00182 -0.00027 -0.00350 -0.00364 2.72091 R24 2.34547 -0.00224 0.00002 -0.00702 -0.00700 2.33847 R25 2.57152 -0.00041 0.00003 -0.00316 -0.00314 2.56838 R26 1.91111 -0.00053 0.00003 -0.00323 -0.00321 1.90791 R27 1.90685 -0.00052 0.00003 -0.00317 -0.00314 1.90370 R28 2.80534 -0.00254 0.00000 -0.00824 -0.00823 2.79710 R29 2.69399 -0.00088 0.00006 -0.00052 -0.00045 2.69354 R30 2.57055 0.00032 0.00021 -0.00176 -0.00155 2.56900 R31 2.56061 -0.00009 -0.00001 -0.00175 -0.00176 2.55885 R32 2.50783 -0.00054 0.00002 -0.00195 -0.00193 2.50590 R33 2.88405 -0.00251 -0.00061 -0.00431 -0.00491 2.87914 R34 2.06833 0.00010 0.00001 0.00006 0.00006 2.06839 R35 2.06865 0.00027 0.00001 0.00125 0.00126 2.06992 R36 2.92834 0.00109 -0.00001 0.00468 0.00456 2.93290 R37 2.07229 0.00016 -0.00004 0.00007 0.00003 2.07232 R38 2.90067 0.00065 -0.00028 0.00482 0.00449 2.90516 R39 2.06716 -0.00011 0.00012 0.00049 0.00062 2.06778 R40 2.92628 -0.00274 0.00041 -0.01418 -0.01382 2.91246 R41 2.07886 0.00042 -0.00012 0.00132 0.00120 2.08006 R42 2.08124 -0.00045 0.00011 -0.00074 -0.00063 2.08061 R43 2.70139 0.00047 0.00006 -0.00044 -0.00038 2.70101 R44 2.57297 -0.00028 -0.00001 -0.00046 -0.00048 2.57249 R45 2.04327 0.00022 0.00020 -0.00261 -0.00242 2.04086 R46 2.04842 -0.00051 0.00002 -0.00324 -0.00323 2.04519 A1 1.73969 -0.00049 0.00020 0.00063 0.00083 1.74052 A2 1.79782 0.00029 -0.00033 0.00015 -0.00018 1.79764 A3 2.01201 -0.00034 -0.00014 -0.00086 -0.00099 2.01101 A4 1.82507 0.00072 0.00015 0.00079 0.00094 1.82600 A5 1.96982 0.00043 -0.00009 0.00173 0.00164 1.97146 A6 2.07856 -0.00054 0.00021 -0.00200 -0.00179 2.07677 A7 1.74165 -0.00144 -0.00039 -0.00117 -0.00156 1.74009 A8 1.82828 -0.00168 -0.00038 -0.00451 -0.00488 1.82340 A9 1.95738 0.00208 0.00053 0.00397 0.00449 1.96187 A10 1.76717 0.00071 -0.00018 0.00508 0.00490 1.77208 A11 2.08416 0.00021 0.00024 0.00025 0.00049 2.08464 A12 2.04426 -0.00036 0.00001 -0.00388 -0.00387 2.04039 A13 1.77924 0.00072 -0.00000 0.00218 0.00218 1.78143 A14 1.79492 -0.00055 -0.00005 -0.00511 -0.00517 1.78975 A15 1.98729 -0.00010 0.00011 -0.00028 -0.00018 1.98710 A16 1.84514 0.00014 -0.00002 0.00286 0.00285 1.84799 A17 2.00077 0.00031 -0.00004 0.00279 0.00275 2.00352 A18 2.02797 -0.00045 -0.00000 -0.00247 -0.00248 2.02549 A19 2.25798 -0.00457 -0.00042 -0.00642 -0.00684 2.25114 A20 2.20921 0.00030 0.00021 0.00025 0.00046 2.20967 A21 2.09571 -0.00062 0.00023 -0.00083 -0.00060 2.09511 A22 1.96311 -0.00021 -0.00000 0.00375 0.00374 1.96685 A23 1.95996 -0.00021 -0.00021 0.00152 0.00131 1.96127 A24 1.99123 0.00035 -0.00002 0.00209 0.00207 1.99331 A25 1.94200 0.00022 -0.00003 0.00136 0.00133 1.94333 A26 1.83071 -0.00161 0.00042 -0.00621 -0.00578 1.82492 A27 1.85399 -0.00557 -0.00089 -0.03349 -0.03439 1.81961 A28 1.95011 -0.00055 0.00007 -0.01367 -0.01392 1.93619 A29 2.03719 0.00007 -0.00006 0.00370 0.00355 2.04073 A30 2.10112 -0.00010 -0.00003 0.00245 0.00233 2.10346 A31 2.05479 0.00009 -0.00008 0.00405 0.00387 2.05866 A32 2.03884 -0.00144 -0.00034 0.00238 0.00203 2.04087 A33 2.12922 0.00061 0.00021 -0.00464 -0.00445 2.12478 A34 2.11199 0.00081 0.00004 0.00160 0.00164 2.11363 A35 2.09739 -0.00018 -0.00002 0.00011 0.00009 2.09748 A36 1.89577 -0.00353 -0.00147 -0.00064 -0.00210 1.89367 A37 1.88266 0.00260 0.00136 0.00441 0.00576 1.88842 A38 1.92178 -0.00019 -0.00084 -0.00236 -0.00318 1.91860 A39 1.92425 -0.00009 0.00066 -0.00820 -0.00754 1.91671 A40 1.93405 0.00147 0.00002 0.00581 0.00586 1.93992 A41 1.90465 -0.00024 0.00026 0.00088 0.00115 1.90580 A42 1.89431 -0.00074 -0.00063 0.00527 0.00465 1.89896 A43 1.86153 0.00023 0.00014 -0.00126 -0.00154 1.85999 A44 1.93833 -0.00005 0.00012 -0.00656 -0.00626 1.93207 A45 1.98918 0.00063 -0.00006 0.01106 0.01120 2.00039 A46 1.87393 -0.00098 0.00040 -0.01167 -0.01135 1.86257 A47 1.90745 0.00091 0.00003 0.00302 0.00308 1.91053 A48 1.92442 -0.00038 -0.00125 0.00148 0.00036 1.92478 A49 1.86005 0.00098 0.00015 0.00493 0.00486 1.86491 A50 1.88715 -0.00120 -0.00039 -0.00433 -0.00469 1.88246 A51 1.96867 -0.00064 0.00005 -0.00379 -0.00363 1.96504 A52 1.90944 0.00090 0.00058 0.00472 0.00526 1.91470 A53 1.91202 0.00029 0.00079 -0.00320 -0.00236 1.90966 A54 1.99656 -0.00036 -0.00016 -0.00513 -0.00507 1.99149 A55 1.89679 0.00026 0.00025 -0.00478 -0.00453 1.89226 A56 1.94372 0.00055 -0.00032 0.01826 0.01782 1.96154 A57 1.78533 0.00009 -0.00004 -0.01033 -0.01092 1.77441 A58 1.89954 0.00001 0.00000 0.00940 0.00929 1.90884 A59 1.93611 -0.00063 0.00031 -0.01062 -0.01003 1.92608 A60 1.89558 0.00257 0.00004 0.02511 0.02497 1.92055 A61 1.93081 -0.00159 0.00010 -0.01994 -0.01962 1.91119 A62 1.93332 -0.00055 0.00016 0.00083 0.00074 1.93407 A63 1.80045 -0.00103 -0.00000 -0.00990 -0.01008 1.79037 A64 1.95203 0.00007 -0.00020 0.00132 0.00125 1.95328 A65 1.94723 0.00057 -0.00010 0.00232 0.00225 1.94948 A66 2.06243 -0.00022 -0.00028 0.00281 0.00252 2.06494 A67 2.15639 0.00038 0.00028 -0.00198 -0.00171 2.15468 A68 2.06431 -0.00016 0.00000 -0.00094 -0.00093 2.06337 A69 2.03622 0.00012 0.00004 0.00095 0.00098 2.03719 A70 2.09694 -0.00037 -0.00008 -0.00142 -0.00151 2.09543 A71 2.14971 0.00027 0.00004 0.00066 0.00069 2.15040 A72 2.10658 -0.00076 -0.00012 -0.00116 -0.00129 2.10529 A73 2.02232 0.00079 0.00014 0.00174 0.00185 2.02417 A74 2.15428 -0.00003 -0.00002 -0.00057 -0.00062 2.15366 A75 2.03598 0.00003 0.00006 -0.00025 -0.00019 2.03579 A76 2.13956 0.00004 -0.00018 -0.00012 -0.00032 2.13924 A77 2.10763 -0.00006 0.00013 0.00034 0.00045 2.10809 D1 -3.08205 0.00090 -0.00126 0.00373 0.00247 -3.07958 D2 1.32431 0.00021 -0.00140 0.00268 0.00128 1.32558 D3 -0.96861 0.00093 -0.00131 0.00581 0.00451 -0.96410 D4 -1.97978 0.00024 0.00003 0.04855 0.04859 -1.93119 D5 -0.12495 0.00057 -0.00021 0.04911 0.04890 -0.07605 D6 2.15976 0.00074 0.00012 0.04836 0.04848 2.20824 D7 2.53591 -0.00036 0.00048 0.02239 0.02287 2.55879 D8 0.72452 -0.00014 0.00032 0.02143 0.02175 0.74627 D9 -1.49479 -0.00097 0.00015 0.01986 0.02001 -1.47478 D10 -1.74900 0.00006 0.00017 0.04249 0.04266 -1.70634 D11 0.07466 -0.00005 -0.00023 0.04641 0.04618 0.12085 D12 2.30947 -0.00037 -0.00014 0.04085 0.04070 2.35017 D13 3.03662 -0.00163 -0.00221 -0.00955 -0.01176 3.02486 D14 1.16344 0.00035 -0.00167 -0.00575 -0.00742 1.15602 D15 -1.10951 0.00004 -0.00171 -0.00525 -0.00695 -1.11646 D16 1.34442 0.00092 0.00016 -0.00696 -0.00678 1.33764 D17 -3.13419 -0.00084 -0.00041 -0.00780 -0.00821 3.14078 D18 -0.83651 -0.00021 -0.00024 -0.00589 -0.00613 -0.84264 D19 -2.67619 0.00079 -0.00018 -0.02127 -0.02146 -2.69764 D20 1.69753 0.00058 -0.00015 -0.02347 -0.02361 1.67392 D21 -0.51164 0.00161 -0.00018 -0.01653 -0.01670 -0.52835 D22 -0.96132 0.00028 0.00001 0.00541 0.00542 -0.95590 D23 0.90948 -0.00001 -0.00006 0.00154 0.00148 0.91097 D24 -3.11678 -0.00027 -0.00010 0.00269 0.00259 -3.11418 D25 -2.30655 0.00054 0.00001 -0.02477 -0.02477 -2.33132 D26 2.11720 -0.00009 0.00004 -0.02622 -0.02618 2.09102 D27 -0.12369 -0.00029 0.00011 -0.03056 -0.03044 -0.15412 D28 -2.73957 -0.00040 0.00185 -0.04058 -0.03872 -2.77829 D29 1.45798 0.00020 0.00114 -0.03293 -0.03179 1.42619 D30 -0.61882 -0.00096 0.00050 -0.03529 -0.03480 -0.65362 D31 0.75400 0.00139 0.00037 0.05400 0.05456 0.80856 D32 2.73638 0.00146 0.00039 0.03526 0.03545 2.77183 D33 -1.40889 0.00120 0.00075 0.03055 0.03132 -1.37758 D34 2.33504 0.00102 -0.00258 0.21321 0.21032 2.54536 D35 0.37077 0.00167 -0.00265 0.22163 0.21923 0.59001 D36 -1.79787 0.00248 -0.00271 0.23232 0.22966 -1.56821 D37 -2.38416 -0.00066 0.00093 -0.05816 -0.05709 -2.44125 D38 -0.23385 -0.00019 0.00058 -0.04257 -0.04180 -0.27565 D39 1.84294 0.00101 0.00076 -0.04333 -0.04247 1.80047 D40 2.02713 -0.00033 -0.00091 0.01356 0.01267 2.03980 D41 -0.11501 0.00006 -0.00035 0.01419 0.01381 -0.10121 D42 -2.16921 -0.00019 -0.00116 0.01753 0.01640 -2.15281 D43 0.19549 -0.00032 0.00029 -0.01700 -0.01673 0.17875 D44 -2.97229 -0.00001 0.00014 -0.00912 -0.00899 -2.98128 D45 2.88401 -0.00016 -0.00012 0.00816 0.00805 2.89206 D46 -0.28377 0.00015 -0.00027 0.01604 0.01579 -0.26798 D47 -3.05997 0.00115 0.00053 0.02274 0.02312 -3.03685 D48 1.15181 0.00098 0.00083 0.01376 0.01468 1.16649 D49 -0.96332 0.00012 0.00055 0.01120 0.01180 -0.95152 D50 -0.00256 0.00101 -0.00050 0.01400 0.01336 0.01080 D51 -2.07396 0.00084 -0.00020 0.00503 0.00492 -2.06904 D52 2.09409 -0.00002 -0.00048 0.00246 0.00204 2.09613 D53 -0.06917 0.00011 -0.00054 -0.00474 -0.00529 -0.07446 D54 3.06037 0.00024 0.00003 -0.01358 -0.01359 3.04679 D55 -3.12747 0.00026 0.00047 0.00423 0.00472 -3.12275 D56 0.00207 0.00038 0.00104 -0.00462 -0.00358 -0.00150 D57 -3.07845 0.00004 0.00047 0.01283 0.01328 -3.06517 D58 0.06337 0.00000 0.00040 0.00059 0.00098 0.06435 D59 -0.02452 -0.00021 -0.00063 0.00375 0.00312 -0.02140 D60 3.11731 -0.00025 -0.00069 -0.00849 -0.00919 3.10812 D61 -3.13568 -0.00012 -0.00021 -0.00572 -0.00593 3.14157 D62 0.01865 -0.00025 -0.00080 0.00360 0.00279 0.02144 D63 3.09664 0.00027 0.00005 0.00629 0.00634 3.10298 D64 -0.01791 -0.00004 0.00020 -0.00182 -0.00163 -0.01953 D65 0.99957 -0.00165 -0.00575 -0.03730 -0.04298 0.95659 D66 3.07668 -0.00109 -0.00636 -0.03251 -0.03895 3.03773 D67 -1.07370 -0.00051 -0.00487 -0.03579 -0.04068 -1.11438 D68 3.05901 -0.00066 -0.00461 -0.03707 -0.04159 3.01742 D69 -1.14707 -0.00009 -0.00522 -0.03228 -0.03756 -1.18463 D70 0.98573 0.00049 -0.00373 -0.03556 -0.03929 0.94644 D71 -1.11365 -0.00005 -0.00382 -0.03758 -0.04132 -1.15497 D72 0.96346 0.00051 -0.00443 -0.03279 -0.03730 0.92616 D73 3.09626 0.00110 -0.00294 -0.03607 -0.03902 3.05724 D74 2.52403 0.00096 -0.00046 0.04055 0.04014 2.56416 D75 0.47669 0.00076 -0.00067 0.05517 0.05459 0.53128 D76 -1.57282 0.00143 -0.00100 0.06842 0.06757 -1.50526 D77 -1.66916 0.00057 -0.00119 0.05289 0.05169 -1.61747 D78 2.56669 0.00038 -0.00139 0.06751 0.06614 2.63283 D79 0.51717 0.00104 -0.00173 0.08076 0.07912 0.59630 D80 0.42723 0.00039 -0.00070 0.04745 0.04681 0.47404 D81 -1.62011 0.00020 -0.00090 0.06207 0.06127 -1.55884 D82 2.61357 0.00086 -0.00124 0.07532 0.07424 2.68781 D83 -1.63944 0.00161 -0.00023 0.03857 0.03848 -1.60096 D84 0.40987 0.00040 -0.00010 0.02182 0.02172 0.43159 D85 2.50476 0.00049 -0.00033 0.01931 0.01900 2.52376 D86 2.52961 0.00181 0.00117 0.03569 0.03697 2.56658 D87 -1.70427 0.00060 0.00131 0.01895 0.02021 -1.68406 D88 0.39062 0.00069 0.00108 0.01644 0.01749 0.40811 D89 0.39827 0.00088 -0.00020 0.03453 0.03440 0.43266 D90 2.44757 -0.00033 -0.00007 0.01778 0.01764 2.46521 D91 -1.74073 -0.00024 -0.00029 0.01527 0.01492 -1.72581 D92 -0.61918 0.00191 0.00065 -0.01298 -0.01230 -0.63148 D93 -2.64352 0.00019 0.00057 -0.02791 -0.02721 -2.67073 D94 1.54149 0.00044 0.00086 -0.02475 -0.02384 1.51765 D95 1.49832 0.00166 0.00057 -0.02655 -0.02581 1.47251 D96 -0.52603 -0.00006 0.00048 -0.04147 -0.04071 -0.56674 D97 -2.62421 0.00019 0.00077 -0.03832 -0.03734 -2.66155 D98 -2.76168 0.00145 0.00068 -0.02574 -0.02505 -2.78673 D99 1.49716 -0.00027 0.00059 -0.04066 -0.03995 1.45720 D100 -0.60102 -0.00001 0.00089 -0.03751 -0.03658 -0.63760 D101 -3.11787 -0.00012 0.00038 -0.00762 -0.00724 -3.12511 D102 0.02931 -0.00012 0.00041 -0.00122 -0.00081 0.02850 D103 -0.00423 0.00021 0.00022 0.00080 0.00102 -0.00321 D104 -3.14023 0.00021 0.00026 0.00720 0.00745 -3.13278 D105 0.02506 -0.00008 0.00001 -0.00179 -0.00179 0.02327 D106 -3.12202 -0.00008 -0.00003 -0.00807 -0.00810 -3.13012 D107 -3.11679 -0.00004 0.00008 0.01140 0.01146 -3.10533 D108 0.01932 -0.00004 0.00004 0.00512 0.00515 0.02447 Item Value Threshold Converged? Maximum Force 0.005570 0.002500 NO RMS Force 0.001028 0.001667 YES Maximum Displacement 0.529185 0.010000 NO RMS Displacement 0.129593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930802 0.000000 3 P 2.916248 5.323229 0.000000 4 O 1.611299 1.636058 3.739331 0.000000 5 O 1.637891 4.102642 1.626352 2.484053 0.000000 6 O 3.615563 1.591002 5.521877 2.466799 4.695920 7 O 1.598065 3.475621 3.022635 2.511640 2.560864 8 O 3.074335 1.616655 5.875069 2.571444 4.614142 9 O 4.059203 6.536364 1.593252 4.901727 2.503394 10 O 3.651253 5.268618 1.607617 3.815809 2.522949 11 O 8.441999 6.921631 10.194074 7.955035 9.763389 12 O 7.976488 6.258300 9.302816 7.176533 9.013886 13 O 5.118772 4.112383 6.643070 4.698123 6.284250 14 O 1.470852 3.483287 3.970457 2.603758 2.593325 15 O 4.014625 1.470687 6.247872 2.583400 4.923319 16 O 3.276469 5.810460 1.479574 4.386682 2.603904 17 O 8.193995 7.508079 9.874097 8.221116 9.555761 18 N 7.175004 7.786278 8.939598 7.982704 8.505467 19 N 5.907193 5.405708 7.691646 5.977259 7.283776 20 N 7.371676 7.321957 9.146843 7.793463 8.766939 21 C 4.943136 2.633380 6.912444 3.860516 6.122890 22 C 6.182522 5.225909 7.793424 5.918923 7.448395 23 C 5.617351 3.891808 7.201083 4.782767 6.719186 24 C 7.092393 5.523821 8.949767 6.564070 8.431729 25 C 7.030787 5.128786 8.713544 6.209736 8.215151 26 C 7.169030 6.743658 8.922866 7.343784 8.556998 27 C 6.484369 6.808528 8.302234 7.106769 7.868666 28 C 4.751641 4.710324 6.651636 5.058505 6.164239 29 C 5.060938 5.507368 6.966023 5.697655 6.463719 30 H 2.177364 4.442692 2.633450 3.339954 2.634980 31 H 3.203628 2.181355 6.105999 2.898486 4.700036 32 H 4.303507 6.527283 2.180337 4.906581 2.669549 33 H 4.162247 5.647941 2.159964 4.326340 3.267515 34 H 8.545482 7.299941 10.285112 8.238830 9.896149 35 H 8.641071 6.975799 10.036174 7.932054 9.749682 36 H 8.165813 8.712258 9.857234 8.952603 9.480937 37 H 6.849828 7.797745 8.522610 7.823891 8.097549 38 H 5.635345 3.042122 7.496645 4.338318 6.680633 39 H 5.103517 2.749270 7.402336 4.165495 6.468432 40 H 6.877868 6.138010 8.160264 6.686860 8.018075 41 H 5.845941 4.270510 7.026699 4.937470 6.719142 42 H 6.903865 5.194145 9.053651 6.377584 8.355950 43 H 7.444524 5.184737 9.298691 6.463317 8.656180 44 H 3.833850 3.766951 5.767890 4.027786 5.231365 45 H 4.469277 5.372378 6.393548 5.343109 5.829740 6 7 8 9 10 6 O 0.000000 7 O 3.471472 0.000000 8 O 2.484614 3.442367 0.000000 9 O 6.936467 4.483341 7.101040 0.000000 10 O 5.195545 3.647189 6.188251 2.554356 0.000000 11 O 5.748265 7.483053 6.494427 11.773847 9.996391 12 O 4.788509 7.080837 6.461814 10.865452 8.720969 13 O 2.780821 4.084509 4.028770 8.224865 6.443471 14 O 4.507462 2.644926 3.070381 4.783604 4.967265 15 O 2.644701 4.841695 2.632175 7.266535 6.057458 16 O 5.798517 2.725471 6.057330 2.589337 2.619707 17 O 6.561017 7.035588 6.664840 11.404124 10.046819 18 N 7.631653 6.293589 6.423008 10.129799 9.821827 19 N 4.559798 4.787127 4.584757 9.215212 7.923347 20 N 6.759575 6.284778 6.158247 10.550598 9.678456 21 C 1.448014 4.645522 3.073270 8.360893 6.544710 22 C 4.035882 5.075053 4.804768 9.372342 7.720138 23 C 2.412056 4.888971 4.172394 8.743733 6.760002 24 C 4.380045 6.220744 5.125929 10.515501 8.778234 25 C 3.794820 6.281312 5.188731 10.265100 8.284058 26 C 5.953347 6.033732 5.779204 10.416280 9.236179 27 C 6.476689 5.489962 5.547132 9.621836 9.007877 28 C 4.161504 3.680846 3.751175 8.117639 7.081492 29 C 5.256817 4.096648 4.308673 8.304327 7.666812 30 H 4.398265 0.985737 4.379610 4.041492 3.508485 31 H 3.370375 3.890926 0.973173 7.176186 6.576514 32 H 7.038726 4.975962 7.237592 0.972182 2.722142 33 H 5.305632 3.780797 6.525433 3.208236 0.971588 34 H 6.195057 7.500728 6.700971 11.858582 10.215572 35 H 5.559948 7.683573 7.001308 11.614698 9.535966 36 H 8.483028 7.232687 7.351988 11.049850 10.719176 37 H 7.789309 6.058021 6.434973 9.605961 9.537894 38 H 2.069964 5.509818 3.781710 8.879681 6.958749 39 H 2.092301 4.886994 2.642258 8.826152 7.237597 40 H 4.843216 5.616807 5.814505 9.746282 8.020218 41 H 2.689164 5.090890 4.867185 8.551685 6.363669 42 H 4.320644 6.212309 4.577665 10.577250 9.003597 43 H 4.025503 6.899755 5.295327 10.808209 8.839002 44 H 3.200670 2.784340 3.028848 7.263229 6.109256 45 H 5.387030 3.675595 4.140909 7.619318 7.277578 11 12 13 14 15 11 O 0.000000 12 O 2.590106 0.000000 13 O 3.570713 3.114850 0.000000 14 O 8.960909 8.845892 5.936132 0.000000 15 O 7.764427 6.965725 5.305048 4.378409 0.000000 16 O 9.737833 9.081642 6.293963 4.212005 6.964406 17 O 2.660275 4.757338 4.077391 8.500148 8.644077 18 N 6.830565 8.489838 6.187036 6.811367 9.036108 19 N 3.335962 4.467546 2.349769 6.270194 6.664925 20 N 4.661615 6.500318 4.728238 7.374588 8.566288 21 C 4.600872 3.693692 2.432127 5.669321 3.322164 22 C 2.481277 3.014187 1.409235 6.805082 6.383098 23 C 3.600558 2.415107 1.439842 6.482224 4.770725 24 C 1.403242 2.410418 2.375331 7.624177 6.410508 25 C 2.389779 1.408880 2.391641 7.761843 5.834461 26 C 3.374634 5.156924 3.663694 7.388658 7.958392 27 C 5.586621 7.140651 4.856739 6.338523 8.090386 28 C 4.598244 5.406454 2.655544 5.005664 6.063945 29 C 5.616437 6.709834 4.013498 4.987358 6.839508 30 H 8.081861 7.710616 4.718552 3.082299 5.776968 31 H 7.307835 7.398227 4.975392 2.773125 2.827587 32 H 12.165577 11.146009 8.608881 5.003000 7.071318 33 H 9.671886 8.335822 6.169908 5.536172 6.544892 34 H 0.986173 3.412763 3.821315 8.985537 8.251339 35 H 1.958888 0.976339 3.614355 9.428210 7.710985 36 H 7.064371 8.910363 6.841248 7.820475 9.953363 37 H 7.641926 9.128996 6.602359 6.374212 9.053020 38 H 5.096732 3.849709 3.372612 6.383868 3.260553 39 H 4.394653 4.108616 2.756644 5.556828 3.394915 40 H 2.560435 2.973898 2.069061 7.595156 7.318120 41 H 4.284614 2.453472 2.058323 6.896338 5.077152 42 H 2.087409 3.336524 2.845448 7.246095 5.998626 43 H 2.897267 2.073536 3.291413 8.092985 5.629437 44 H 4.938900 5.236325 2.201856 4.285734 5.175120 45 H 6.607057 7.521250 4.636335 4.202973 6.693450 16 17 18 19 20 16 O 0.000000 17 O 9.096082 0.000000 18 N 7.970434 4.568840 0.000000 19 N 7.019390 2.288247 4.055740 0.000000 20 N 8.247061 2.283048 2.286167 2.385506 0.000000 21 C 7.066006 5.848172 7.649222 4.184141 6.434289 22 C 7.270661 2.694039 5.530941 1.480164 3.712969 23 C 7.115433 4.937145 7.413091 3.523778 5.884478 24 C 8.585414 2.959435 6.363038 2.552110 4.419613 25 C 8.551978 4.409340 7.678513 3.713211 5.843904 26 C 8.126222 1.237466 3.540798 1.425358 1.354087 27 C 7.397434 3.471670 1.359130 2.697052 1.326065 28 C 5.981345 3.527923 3.623236 1.359457 2.768108 29 C 6.165501 4.025314 2.415840 2.363624 2.424364 30 H 1.926735 7.409241 6.362452 5.244566 6.526259 31 H 6.356528 7.350877 6.610117 5.314312 6.632156 32 H 3.434512 11.964211 10.803387 9.738720 11.178580 33 H 2.650700 9.703764 9.727325 7.680911 9.450504 34 H 9.702509 1.742820 6.111823 2.972026 3.875674 35 H 9.716455 4.278046 8.357888 4.466837 6.240832 36 H 8.832594 4.621202 1.009620 4.593679 2.436281 37 H 7.538144 5.464251 1.007396 4.661628 3.199099 38 H 7.807880 6.691124 8.704542 5.198779 7.440286 39 H 7.490564 5.489774 7.079948 3.886401 5.932109 40 H 7.522274 2.590275 5.871951 2.080216 3.924060 41 H 7.009758 5.693139 8.239343 4.342194 6.715732 42 H 8.748216 3.222310 6.040860 2.644918 4.288498 43 H 9.268349 5.133537 8.311737 4.511340 6.536463 44 H 5.251080 4.360608 4.553801 2.073785 3.845309 45 H 5.612963 5.107582 2.705807 3.347919 3.403583 21 22 23 24 25 21 C 0.000000 22 C 3.403454 0.000000 23 C 1.523573 2.347155 0.000000 24 C 3.280667 1.552024 2.402273 0.000000 25 C 2.546383 2.398219 1.537344 1.541208 0.000000 26 C 5.456954 2.476642 4.734220 3.143263 4.566548 27 C 6.410659 4.172704 6.084025 5.051519 6.341344 28 C 4.193464 2.481163 3.898143 3.600321 4.511088 29 C 5.407937 3.730321 5.244904 4.760843 5.806926 30 H 5.550548 5.618526 5.644005 6.891216 7.015121 31 H 3.979148 5.680173 5.134236 5.969181 6.096963 32 H 8.482105 9.822232 8.986089 10.871339 10.519465 33 H 6.554228 7.405941 6.548667 8.529911 8.034743 34 H 5.178491 2.504360 4.183542 1.907204 3.197440 35 H 4.411270 3.116213 3.158872 2.324564 1.901482 36 H 8.402213 6.029441 8.063785 6.787683 8.185307 37 H 7.982513 6.127833 7.851034 7.054753 8.279154 38 H 1.094544 4.292993 2.156414 3.911863 2.854861 39 H 1.095352 3.381176 2.173774 3.061972 2.759015 40 H 4.264845 1.096624 2.971729 2.178459 2.877292 41 H 2.154709 3.085078 1.094221 3.279020 2.163129 42 H 3.206990 2.180246 2.840451 1.100722 2.183382 43 H 2.608250 3.351446 2.199796 2.200501 1.101011 44 H 3.485416 2.627950 3.357461 3.747514 4.298772 45 H 5.783191 4.607848 5.820661 5.651153 6.564267 26 27 28 29 30 26 C 0.000000 27 C 2.323183 0.000000 28 C 2.425219 2.375096 0.000000 29 C 2.789756 1.429313 1.361303 0.000000 30 H 6.387872 5.675591 4.128402 4.360171 0.000000 31 H 6.410913 5.900531 4.387077 4.697149 4.758294 32 H 10.991544 10.260486 8.653751 8.903155 4.692477 33 H 8.958123 8.867938 6.945238 7.589861 3.556432 34 H 2.643186 4.924770 4.307912 5.162842 8.022796 35 H 4.889130 7.038845 5.578618 6.803525 8.282934 36 H 3.788215 2.027146 4.398554 3.309324 7.271496 37 H 4.368559 2.062207 3.966159 2.627501 6.033354 38 H 6.415283 7.468452 5.281288 6.490025 6.421911 39 H 5.048287 5.895768 3.881894 4.976131 5.815647 40 H 2.669853 4.549169 3.156215 4.288250 6.022640 41 H 5.549198 6.908773 4.676404 6.026930 5.773237 42 H 3.197366 4.801287 3.481732 4.503799 6.951311 43 H 5.310280 7.013355 5.232742 6.475580 7.710902 44 H 3.376272 3.389714 1.079976 2.153582 3.381475 45 H 3.871864 2.209005 2.128979 1.082269 3.857988 31 32 33 34 35 31 H 0.000000 32 H 7.266541 0.000000 33 H 7.019760 3.530508 0.000000 34 H 7.473137 12.315453 9.873785 0.000000 35 H 7.912809 11.938666 9.130246 2.777533 0.000000 36 H 7.556650 11.747265 10.577521 6.254516 8.676569 37 H 6.522519 10.295850 9.497376 6.972882 9.078398 38 H 4.589143 8.897898 7.000998 5.808052 4.628977 39 H 3.472374 8.968548 7.307900 4.893545 4.642869 40 H 6.698740 10.249990 7.581666 2.458711 2.935566 41 H 5.829016 8.765380 6.067791 4.904130 3.361500 42 H 5.325758 10.900147 8.866300 2.420831 3.284639 43 H 6.135643 10.982115 8.675831 3.790472 2.472515 44 H 3.764843 7.742848 6.018935 4.846096 5.593952 45 H 4.359222 8.222599 7.300216 6.207615 7.703272 36 37 38 39 40 36 H 0.000000 37 H 1.728491 0.000000 38 H 9.444224 9.048890 0.000000 39 H 7.821610 7.444708 1.784984 0.000000 40 H 6.253657 6.502401 5.074090 4.391319 0.000000 41 H 8.890347 8.637352 2.450563 3.071752 3.414660 42 H 6.506828 6.717283 3.854657 2.629931 3.047492 43 H 8.826949 8.914258 2.568420 2.669406 3.929472 44 H 5.392124 4.747890 4.576588 3.345572 3.379789 45 H 3.698972 2.501968 6.851344 5.371292 5.201309 41 42 43 44 45 41 H 0.000000 42 H 3.872221 0.000000 43 H 2.789127 2.418501 0.000000 44 H 4.041889 3.672060 4.991619 0.000000 45 H 6.549964 5.336643 7.187165 2.509916 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.825397 0.400819 0.818081 2 15 0 -1.179486 -1.875459 1.654223 3 15 0 -4.673071 0.713569 -1.416375 4 8 0 -2.478661 -1.166601 0.956835 5 8 0 -4.298850 0.296626 0.110432 6 8 0 -0.289858 -2.135821 0.361140 7 8 0 -1.849174 0.882685 -0.351793 8 8 0 -0.381850 -0.656459 2.355214 9 8 0 -6.228088 1.040680 -1.300740 10 8 0 -4.575352 -0.689297 -2.195381 11 8 0 5.293535 -1.315716 -0.732336 12 8 0 3.810311 -3.069471 -1.929432 13 8 0 1.761727 -0.895085 -1.047597 14 8 0 -2.848035 1.152062 2.082410 15 8 0 -1.553352 -3.008172 2.514517 16 8 0 -3.845704 1.815298 -1.955630 17 8 0 5.159403 1.340996 -0.763243 18 7 0 2.855317 4.767789 1.191899 19 7 0 2.936203 1.010823 -0.333779 20 7 0 4.017016 3.071310 0.192411 21 6 0 1.061932 -2.635964 0.499939 22 6 0 3.041791 -0.307801 -0.997832 23 6 0 1.832262 -2.306666 -0.772628 24 6 0 3.966828 -1.323198 -0.275300 25 6 0 3.323317 -2.666797 -0.670213 26 6 0 4.111687 1.816558 -0.307774 27 6 0 2.860059 3.515150 0.664539 28 6 0 1.749863 1.484257 0.131602 29 6 0 1.661620 2.736276 0.658676 30 1 0 -2.244090 1.594607 -0.907568 31 1 0 -0.803660 -0.364830 3.182314 32 1 0 -6.760081 0.319884 -0.923150 33 1 0 -4.075667 -0.599726 -3.023798 34 1 0 5.535662 -0.360683 -0.775054 35 1 0 4.732251 -2.748478 -1.944523 36 1 0 3.681917 5.328670 1.045348 37 1 0 1.985993 5.245147 1.368684 38 1 0 1.012851 -3.721192 0.633716 39 1 0 1.538157 -2.186073 1.377780 40 1 0 3.422616 -0.122034 -2.009290 41 1 0 1.387550 -2.836314 -1.620580 42 1 0 3.897289 -1.170424 0.812548 43 1 0 3.507156 -3.444389 0.087270 44 1 0 0.906247 0.815840 0.042842 45 1 0 0.720801 3.111882 1.039578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1901489 0.0809325 0.0693437 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3836.7908947347 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28611616 A.U. after 13 cycles Convg = 0.3207D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003290145 RMS 0.000871134 Step number 26 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.64D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00386 0.00527 0.00648 0.00973 0.01083 Eigenvalues --- 0.01195 0.01739 0.02316 0.02505 0.02585 Eigenvalues --- 0.02635 0.02650 0.02881 0.02905 0.03206 Eigenvalues --- 0.03259 0.03696 0.03781 0.03888 0.04493 Eigenvalues --- 0.04930 0.05009 0.05242 0.05373 0.05393 Eigenvalues --- 0.05440 0.05461 0.05503 0.05531 0.05760 Eigenvalues --- 0.05847 0.06004 0.06142 0.06460 0.06851 Eigenvalues --- 0.07368 0.07635 0.08240 0.08916 0.11655 Eigenvalues --- 0.11872 0.13472 0.13529 0.13920 0.14055 Eigenvalues --- 0.14498 0.14594 0.14914 0.15013 0.15222 Eigenvalues --- 0.15547 0.15937 0.15982 0.15994 0.16001 Eigenvalues --- 0.16004 0.16033 0.16075 0.16377 0.16485 Eigenvalues --- 0.16882 0.17151 0.17408 0.18985 0.20025 Eigenvalues --- 0.20625 0.21397 0.21564 0.21839 0.21927 Eigenvalues --- 0.21994 0.22326 0.22512 0.22642 0.24171 Eigenvalues --- 0.24595 0.24916 0.24958 0.25058 0.25779 Eigenvalues --- 0.26808 0.27363 0.28076 0.30204 0.33525 Eigenvalues --- 0.33832 0.34012 0.34250 0.34293 0.34403 Eigenvalues --- 0.34591 0.37949 0.39412 0.40160 0.41643 Eigenvalues --- 0.43440 0.46235 0.47658 0.48840 0.49766 Eigenvalues --- 0.51129 0.51986 0.52807 0.54706 0.57931 Eigenvalues --- 0.59459 0.60899 0.61066 0.61772 0.65746 Eigenvalues --- 0.67870 0.72957 0.76243 0.77029 0.77175 Eigenvalues --- 0.79132 0.85116 0.92132 0.93242 0.93725 Eigenvalues --- 0.94296 0.95913 0.97517 0.98450 0.99926 Eigenvalues --- 1.00158 1.00368 1.01754 1.342181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.62469 0.37531 Cosine: 0.960 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.05982559 RMS(Int)= 0.00116491 Iteration 2 RMS(Cart)= 0.00231764 RMS(Int)= 0.00006621 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00006618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04491 0.00158 0.00068 0.00597 0.00665 3.05157 R2 3.09517 0.00249 0.00095 0.00819 0.00915 3.10431 R3 3.01990 -0.00033 0.00107 -0.00563 -0.00456 3.01535 R4 2.77951 0.00026 0.00013 0.00038 0.00051 2.78002 R5 3.09170 0.00185 0.00094 0.00638 0.00731 3.09901 R6 3.00656 0.00063 0.00053 0.00324 0.00377 3.01033 R7 3.05503 -0.00114 0.00121 -0.00502 -0.00382 3.05122 R8 2.77920 0.00036 0.00022 -0.00025 -0.00004 2.77916 R9 3.07336 0.00013 0.00107 -0.00371 -0.00264 3.07072 R10 3.01081 -0.00058 0.00030 -0.00446 -0.00416 3.00665 R11 3.03796 -0.00022 0.00076 -0.00415 -0.00339 3.03457 R12 2.79599 0.00100 0.00074 0.00305 0.00379 2.79978 R13 2.73635 -0.00062 0.00136 -0.00005 0.00131 2.73766 R14 1.86277 0.00119 0.00101 0.00634 0.00735 1.87012 R15 1.83903 0.00065 0.00108 -0.00021 0.00086 1.83989 R16 1.83716 0.00073 0.00086 -0.00031 0.00055 1.83771 R17 1.83604 0.00088 0.00115 -0.00041 0.00074 1.83677 R18 2.65174 0.00006 0.00047 -0.00280 -0.00232 2.64942 R19 1.86360 0.00213 0.00184 0.00114 0.00298 1.86658 R20 2.66240 0.00070 0.00161 -0.00594 -0.00433 2.65807 R21 1.84501 0.00138 0.00239 -0.00540 -0.00301 1.84201 R22 2.66307 -0.00028 0.00114 -0.00232 -0.00123 2.66184 R23 2.72091 -0.00090 0.00137 -0.00121 0.00002 2.72093 R24 2.33847 0.00293 0.00263 0.00177 0.00439 2.34287 R25 2.56838 0.00089 0.00118 0.00045 0.00163 2.57001 R26 1.90791 0.00084 0.00120 0.00011 0.00131 1.90922 R27 1.90370 0.00080 0.00118 0.00014 0.00132 1.90503 R28 2.79710 0.00121 0.00309 -0.00302 0.00007 2.79717 R29 2.69354 0.00019 0.00017 -0.00490 -0.00469 2.68884 R30 2.56900 0.00171 0.00058 -0.00176 -0.00114 2.56786 R31 2.55885 0.00119 0.00066 0.00174 0.00239 2.56125 R32 2.50590 0.00050 0.00073 0.00044 0.00113 2.50703 R33 2.87914 -0.00118 0.00184 0.00082 0.00266 2.88179 R34 2.06839 0.00022 -0.00002 0.00063 0.00061 2.06900 R35 2.06992 -0.00029 -0.00047 -0.00047 -0.00094 2.06897 R36 2.93290 -0.00093 -0.00171 -0.00199 -0.00358 2.92932 R37 2.07232 0.00004 -0.00001 0.00001 -0.00000 2.07232 R38 2.90516 -0.00188 -0.00168 -0.00118 -0.00290 2.90226 R39 2.06778 0.00022 -0.00023 -0.00142 -0.00165 2.06613 R40 2.91246 0.00229 0.00519 -0.00669 -0.00144 2.91102 R41 2.08006 0.00051 -0.00045 0.00219 0.00174 2.08180 R42 2.08061 0.00052 0.00024 -0.00081 -0.00057 2.08004 R43 2.70101 0.00036 0.00014 -0.00010 0.00001 2.70102 R44 2.57249 0.00020 0.00018 0.00040 0.00059 2.57308 R45 2.04086 0.00128 0.00091 -0.00079 0.00011 2.04097 R46 2.04519 0.00068 0.00121 0.00010 0.00131 2.04650 A1 1.74052 -0.00009 -0.00031 -0.00598 -0.00631 1.73421 A2 1.79764 -0.00069 0.00007 0.00764 0.00771 1.80535 A3 2.01101 0.00036 0.00037 -0.00231 -0.00194 2.00907 A4 1.82600 0.00073 -0.00035 0.00471 0.00436 1.83037 A5 1.97146 -0.00082 -0.00061 0.00040 -0.00022 1.97124 A6 2.07677 0.00046 0.00067 -0.00398 -0.00331 2.07347 A7 1.74009 -0.00086 0.00058 -0.00504 -0.00446 1.73563 A8 1.82340 0.00005 0.00183 -0.00369 -0.00186 1.82154 A9 1.96187 0.00054 -0.00169 0.00486 0.00317 1.96504 A10 1.77208 -0.00071 -0.00184 0.00108 -0.00077 1.77131 A11 2.08464 0.00009 -0.00018 -0.00265 -0.00284 2.08181 A12 2.04039 0.00061 0.00145 0.00377 0.00522 2.04561 A13 1.78143 -0.00044 -0.00082 0.00511 0.00429 1.78572 A14 1.78975 0.00022 0.00194 0.00078 0.00272 1.79247 A15 1.98710 0.00065 0.00007 -0.00149 -0.00141 1.98569 A16 1.84799 0.00002 -0.00107 0.00103 -0.00005 1.84794 A17 2.00352 -0.00076 -0.00103 -0.00311 -0.00414 1.99938 A18 2.02549 0.00030 0.00093 -0.00114 -0.00021 2.02528 A19 2.25114 -0.00128 0.00257 -0.02038 -0.01781 2.23333 A20 2.20967 0.00206 -0.00017 0.00641 0.00623 2.21590 A21 2.09511 -0.00002 0.00022 -0.00738 -0.00715 2.08796 A22 1.96685 0.00009 -0.00141 -0.00016 -0.00157 1.96528 A23 1.96127 0.00001 -0.00049 0.00438 0.00389 1.96516 A24 1.99331 0.00012 -0.00078 0.00315 0.00237 1.99568 A25 1.94333 0.00010 -0.00050 0.00373 0.00323 1.94657 A26 1.82492 0.00266 0.00217 -0.00090 0.00127 1.82619 A27 1.81961 0.00141 0.01291 -0.00758 0.00533 1.82493 A28 1.93619 0.00073 0.00522 0.00027 0.00500 1.94119 A29 2.04073 -0.00001 -0.00133 0.00126 -0.00004 2.04070 A30 2.10346 0.00005 -0.00088 0.00040 -0.00044 2.10301 A31 2.05866 0.00001 -0.00145 0.00180 0.00038 2.05905 A32 2.04087 0.00133 -0.00076 0.00236 0.00116 2.04203 A33 2.12478 -0.00088 0.00167 -0.00096 0.00027 2.12505 A34 2.11363 -0.00043 -0.00062 0.00257 0.00168 2.11531 A35 2.09748 0.00039 -0.00003 0.00032 0.00025 2.09773 A36 1.89367 -0.00329 0.00079 -0.00458 -0.00380 1.88987 A37 1.88842 0.00188 -0.00216 0.01131 0.00915 1.89758 A38 1.91860 0.00028 0.00119 -0.00807 -0.00689 1.91171 A39 1.91671 0.00091 0.00283 -0.00228 0.00055 1.91726 A40 1.93992 0.00059 -0.00220 0.00353 0.00131 1.94122 A41 1.90580 -0.00033 -0.00043 0.00029 -0.00014 1.90566 A42 1.89896 -0.00166 -0.00175 -0.00288 -0.00457 1.89439 A43 1.85999 0.00018 0.00058 0.00201 0.00253 1.86252 A44 1.93207 0.00024 0.00235 -0.00052 0.00183 1.93390 A45 2.00039 0.00057 -0.00420 -0.00091 -0.00507 1.99532 A46 1.86257 0.00138 0.00426 0.00240 0.00666 1.86924 A47 1.91053 -0.00072 -0.00116 -0.00021 -0.00138 1.90915 A48 1.92478 -0.00066 -0.00013 0.01144 0.01130 1.93608 A49 1.86491 -0.00030 -0.00183 -0.00735 -0.00933 1.85558 A50 1.88246 0.00021 0.00176 -0.01046 -0.00860 1.87386 A51 1.96504 -0.00012 0.00136 -0.00550 -0.00404 1.96100 A52 1.91470 0.00007 -0.00197 0.00279 0.00077 1.91547 A53 1.90966 0.00080 0.00089 0.00860 0.00950 1.91916 A54 1.99149 0.00069 0.00190 -0.00086 0.00101 1.99250 A55 1.89226 0.00117 0.00170 0.00574 0.00749 1.89975 A56 1.96154 -0.00081 -0.00669 0.00226 -0.00444 1.95711 A57 1.77441 -0.00089 0.00410 -0.00418 -0.00007 1.77433 A58 1.90884 -0.00005 -0.00349 -0.00047 -0.00388 1.90496 A59 1.92608 -0.00010 0.00376 -0.00316 0.00056 1.92665 A60 1.92055 -0.00248 -0.00937 -0.00779 -0.01701 1.90354 A61 1.91119 0.00159 0.00736 -0.00121 0.00605 1.91723 A62 1.93407 0.00093 -0.00028 0.00361 0.00335 1.93742 A63 1.79037 0.00057 0.00378 -0.00263 0.00102 1.79139 A64 1.95328 0.00007 -0.00047 0.00443 0.00396 1.95724 A65 1.94948 -0.00075 -0.00084 0.00286 0.00209 1.95157 A66 2.06494 -0.00000 -0.00095 0.00198 0.00100 2.06595 A67 2.15468 0.00017 0.00064 -0.00020 0.00040 2.15508 A68 2.06337 -0.00015 0.00035 -0.00167 -0.00127 2.06210 A69 2.03719 0.00011 -0.00037 -0.00039 -0.00073 2.03647 A70 2.09543 0.00008 0.00057 0.00053 0.00113 2.09656 A71 2.15040 -0.00019 -0.00026 -0.00007 -0.00038 2.15002 A72 2.10529 0.00036 0.00048 0.00024 0.00080 2.10610 A73 2.02417 0.00010 -0.00069 0.00149 0.00077 2.02494 A74 2.15366 -0.00046 0.00023 -0.00175 -0.00154 2.15212 A75 2.03579 0.00002 0.00007 -0.00140 -0.00133 2.03446 A76 2.13924 0.00007 0.00012 0.00433 0.00445 2.14369 A77 2.10809 -0.00009 -0.00017 -0.00291 -0.00308 2.10501 D1 -3.07958 0.00076 -0.00093 0.03078 0.02984 -3.04974 D2 1.32558 0.00019 -0.00048 0.02565 0.02518 1.35076 D3 -0.96410 -0.00011 -0.00169 0.02624 0.02455 -0.93955 D4 -1.93119 -0.00054 -0.01824 -0.00428 -0.02251 -1.95370 D5 -0.07605 -0.00112 -0.01835 0.00312 -0.01524 -0.09128 D6 2.20824 -0.00053 -0.01819 0.00194 -0.01626 2.19198 D7 2.55879 -0.00143 -0.00858 -0.08678 -0.09535 2.46343 D8 0.74627 -0.00133 -0.00816 -0.08425 -0.09242 0.65385 D9 -1.47478 -0.00121 -0.00751 -0.08603 -0.09354 -1.56832 D10 -1.70634 -0.00036 -0.01601 -0.02720 -0.04322 -1.74955 D11 0.12085 -0.00137 -0.01733 -0.02853 -0.04586 0.07499 D12 2.35017 -0.00021 -0.01528 -0.02330 -0.03857 2.31159 D13 3.02486 -0.00036 0.00442 0.00577 0.01019 3.03504 D14 1.15602 -0.00002 0.00279 0.01072 0.01350 1.16952 D15 -1.11646 -0.00028 0.00261 0.00656 0.00917 -1.10729 D16 1.33764 0.00061 0.00255 -0.01575 -0.01321 1.32443 D17 3.14078 -0.00051 0.00308 -0.02179 -0.01871 3.12207 D18 -0.84264 -0.00055 0.00230 -0.02167 -0.01937 -0.86201 D19 -2.69764 0.00037 0.00805 0.04686 0.05492 -2.64272 D20 1.67392 0.00042 0.00886 0.04393 0.05278 1.72671 D21 -0.52835 -0.00050 0.00627 0.04569 0.05196 -0.47639 D22 -0.95590 -0.00003 -0.00203 -0.01266 -0.01470 -0.97060 D23 0.91097 0.00005 -0.00056 -0.00965 -0.01020 0.90076 D24 -3.11418 -0.00010 -0.00097 -0.01263 -0.01360 -3.12779 D25 -2.33132 -0.00043 0.00930 -0.01174 -0.00243 -2.33375 D26 2.09102 -0.00004 0.00982 -0.01790 -0.00808 2.08294 D27 -0.15412 0.00074 0.01142 -0.01374 -0.00232 -0.15644 D28 -2.77829 0.00029 0.01453 -0.08050 -0.06598 -2.84427 D29 1.42619 -0.00001 0.01193 -0.08160 -0.06967 1.35651 D30 -0.65362 -0.00090 0.01306 -0.08405 -0.07096 -0.72458 D31 0.80856 -0.00087 -0.02048 0.03061 0.01014 0.81870 D32 2.77183 -0.00085 -0.01330 0.02860 0.01530 2.78713 D33 -1.37758 -0.00068 -0.01175 0.03008 0.01831 -1.35926 D34 2.54536 -0.00027 -0.07894 -0.01336 -0.09230 2.45306 D35 0.59001 -0.00050 -0.08228 -0.00546 -0.08770 0.50230 D36 -1.56821 -0.00128 -0.08619 -0.01068 -0.09691 -1.66512 D37 -2.44125 0.00029 0.02143 0.03340 0.05485 -2.38640 D38 -0.27565 0.00011 0.01569 0.03184 0.04758 -0.22807 D39 1.80047 -0.00052 0.01594 0.03250 0.04844 1.84891 D40 2.03980 -0.00092 -0.00475 -0.05094 -0.05571 1.98409 D41 -0.10121 -0.00019 -0.00518 -0.04639 -0.05155 -0.15276 D42 -2.15281 -0.00108 -0.00616 -0.04727 -0.05349 -2.20630 D43 0.17875 -0.00004 0.00628 -0.00641 -0.00013 0.17863 D44 -2.98128 -0.00009 0.00338 -0.00237 0.00101 -2.98027 D45 2.89206 0.00011 -0.00302 0.00276 -0.00027 2.89179 D46 -0.26798 0.00006 -0.00593 0.00680 0.00087 -0.26711 D47 -3.03685 -0.00023 -0.00868 -0.01070 -0.01938 -3.05623 D48 1.16649 0.00037 -0.00551 -0.01062 -0.01612 1.15037 D49 -0.95152 -0.00006 -0.00443 -0.01151 -0.01594 -0.96747 D50 0.01080 -0.00001 -0.00501 0.03712 0.03209 0.04289 D51 -2.06904 0.00059 -0.00185 0.03720 0.03536 -2.03368 D52 2.09613 0.00016 -0.00077 0.03631 0.03553 2.13166 D53 -0.07446 -0.00071 0.00198 0.01487 0.01688 -0.05758 D54 3.04679 0.00047 0.00510 0.02076 0.02590 3.07268 D55 -3.12275 -0.00091 -0.00177 -0.03242 -0.03421 3.12623 D56 -0.00150 0.00028 0.00134 -0.02653 -0.02519 -0.02670 D57 -3.06517 -0.00038 -0.00498 -0.03024 -0.03521 -3.10038 D58 0.06435 -0.00013 -0.00037 -0.03142 -0.03177 0.03258 D59 -0.02140 -0.00006 -0.00117 0.01954 0.01838 -0.00302 D60 3.10812 0.00019 0.00345 0.01836 0.02182 3.12994 D61 3.14157 0.00090 0.00223 0.02390 0.02613 -3.11549 D62 0.02144 -0.00034 -0.00105 0.01766 0.01662 0.03806 D63 3.10298 0.00015 -0.00238 0.00167 -0.00071 3.10227 D64 -0.01953 0.00021 0.00061 -0.00251 -0.00191 -0.02144 D65 0.95659 -0.00054 0.01613 -0.00517 0.01105 0.96765 D66 3.03773 -0.00144 0.01462 -0.01027 0.00428 3.04200 D67 -1.11438 -0.00044 0.01527 -0.00102 0.01423 -1.10015 D68 3.01742 0.00032 0.01561 0.00448 0.02018 3.03760 D69 -1.18463 -0.00059 0.01410 -0.00062 0.01341 -1.17123 D70 0.94644 0.00041 0.01475 0.00864 0.02336 0.96980 D71 -1.15497 0.00089 0.01551 0.00563 0.02123 -1.13374 D72 0.92616 -0.00001 0.01400 0.00053 0.01445 0.94062 D73 3.05724 0.00099 0.01465 0.00978 0.02441 3.08165 D74 2.56416 0.00038 -0.01506 -0.00018 -0.01529 2.54887 D75 0.53128 -0.00079 -0.02049 -0.00408 -0.02460 0.50669 D76 -1.50526 -0.00021 -0.02536 0.00178 -0.02363 -1.52888 D77 -1.61747 -0.00125 -0.01940 -0.00295 -0.02236 -1.63983 D78 2.63283 -0.00242 -0.02482 -0.00684 -0.03166 2.60117 D79 0.59630 -0.00184 -0.02969 -0.00098 -0.03069 0.56560 D80 0.47404 0.00038 -0.01757 -0.00061 -0.01819 0.45586 D81 -1.55884 -0.00079 -0.02299 -0.00451 -0.02749 -1.58633 D82 2.68781 -0.00021 -0.02786 0.00135 -0.02652 2.66129 D83 -1.60096 -0.00125 -0.01444 0.04806 0.03355 -1.56740 D84 0.43159 -0.00019 -0.00815 0.04195 0.03373 0.46532 D85 2.52376 -0.00071 -0.00713 0.04594 0.03877 2.56253 D86 2.56658 -0.00017 -0.01387 0.04212 0.02820 2.59478 D87 -1.68406 0.00089 -0.00758 0.03601 0.02838 -1.65568 D88 0.40811 0.00038 -0.00656 0.04000 0.03341 0.44152 D89 0.43266 -0.00075 -0.01291 0.03614 0.02317 0.45583 D90 2.46521 0.00031 -0.00662 0.03004 0.02334 2.48856 D91 -1.72581 -0.00021 -0.00560 0.03402 0.02838 -1.69742 D92 -0.63148 -0.00235 0.00462 -0.03289 -0.02830 -0.65978 D93 -2.67073 -0.00049 0.01021 -0.02212 -0.01193 -2.68266 D94 1.51765 -0.00055 0.00895 -0.02720 -0.01825 1.49940 D95 1.47251 -0.00150 0.00969 -0.03350 -0.02389 1.44862 D96 -0.56674 0.00036 0.01528 -0.02272 -0.00752 -0.57426 D97 -2.66155 0.00030 0.01401 -0.02781 -0.01385 -2.67539 D98 -2.78673 -0.00206 0.00940 -0.03748 -0.02813 -2.81486 D99 1.45720 -0.00020 0.01499 -0.02671 -0.01176 1.44545 D100 -0.63760 -0.00026 0.01373 -0.03179 -0.01808 -0.65568 D101 -3.12511 0.00007 0.00272 -0.00922 -0.00650 -3.13161 D102 0.02850 -0.00012 0.00030 -0.01154 -0.01123 0.01727 D103 -0.00321 0.00001 -0.00038 -0.00491 -0.00529 -0.00850 D104 -3.13278 -0.00018 -0.00280 -0.00723 -0.01002 3.14038 D105 0.02327 -0.00008 0.00067 -0.00394 -0.00325 0.02002 D106 -3.13012 0.00011 0.00304 -0.00161 0.00143 -3.12869 D107 -3.10533 -0.00035 -0.00430 -0.00269 -0.00696 -3.11229 D108 0.02447 -0.00016 -0.00193 -0.00036 -0.00229 0.02218 Item Value Threshold Converged? Maximum Force 0.003290 0.002500 NO RMS Force 0.000871 0.001667 YES Maximum Displacement 0.227846 0.010000 NO RMS Displacement 0.060444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.924876 0.000000 3 P 2.923892 5.347020 0.000000 4 O 1.614820 1.639928 3.752218 0.000000 5 O 1.642731 4.102385 1.624956 2.483818 0.000000 6 O 3.630511 1.592996 5.575495 2.466642 4.714790 7 O 1.595653 3.488691 3.041879 2.520212 2.567145 8 O 3.049610 1.614636 5.867709 2.571070 4.596849 9 O 4.054266 6.556816 1.591048 4.918460 2.504934 10 O 3.689348 5.348954 1.605823 3.865543 2.523206 11 O 8.497731 6.930997 10.274145 7.969272 9.813435 12 O 8.020098 6.249324 9.386717 7.166245 9.048037 13 O 5.222930 4.167675 6.738523 4.747478 6.365499 14 O 1.471121 3.458621 3.970594 2.605406 2.597484 15 O 4.003273 1.470668 6.270922 2.589401 4.918634 16 O 3.271359 5.812410 1.481578 4.379858 2.603162 17 O 8.229720 7.490432 9.922219 8.215068 9.589452 18 N 7.106722 7.681417 8.861640 7.895199 8.444997 19 N 5.945785 5.396763 7.716302 5.971378 7.309349 20 N 7.357020 7.259723 9.129735 7.745512 8.753238 21 C 4.957464 2.630285 6.972784 3.860264 6.142716 22 C 6.262049 5.253796 7.873586 5.947835 7.513328 23 C 5.672612 3.900973 7.288783 4.792220 6.765805 24 C 7.143379 5.535236 9.018185 6.577161 8.474751 25 C 7.079316 5.134221 8.798039 6.216765 8.257451 26 C 7.187227 6.711454 8.940630 7.321905 8.570951 27 C 6.444483 6.723153 8.254533 7.037501 7.832373 28 C 4.767325 4.667925 6.647104 5.025576 6.168558 29 C 5.025750 5.422198 6.917025 5.627278 6.429367 30 H 2.176988 4.448577 2.592651 3.326404 2.607948 31 H 3.151906 2.182437 6.067064 2.893835 4.658541 32 H 4.314807 6.568802 2.180076 4.943116 2.680474 33 H 4.205659 5.738043 2.160791 4.376878 3.269976 34 H 8.606175 7.311868 10.363151 8.257357 9.951243 35 H 8.650760 6.960325 10.066429 7.901127 9.746075 36 H 8.102562 8.612494 9.785950 8.870125 9.425329 37 H 6.763817 7.682309 8.421213 7.724446 8.020708 38 H 5.638205 3.013037 7.574313 4.328292 6.698956 39 H 5.092327 2.759480 7.425047 4.165473 6.466628 40 H 6.984985 6.181611 8.277142 6.735366 8.113264 41 H 5.899688 4.258734 7.130008 4.929383 6.764214 42 H 6.927682 5.195553 9.091195 6.379280 8.375079 43 H 7.483017 5.190639 9.379240 6.470984 8.691811 44 H 3.874511 3.739175 5.777481 4.007048 5.250781 45 H 4.396972 5.257554 6.308825 5.243382 5.765394 6 7 8 9 10 6 O 0.000000 7 O 3.517395 0.000000 8 O 2.483800 3.417284 0.000000 9 O 6.989623 4.483162 7.080064 0.000000 10 O 5.307742 3.714282 6.238144 2.551119 0.000000 11 O 5.737581 7.565884 6.540609 11.847882 10.109729 12 O 4.772743 7.180743 6.493755 10.948064 8.837002 13 O 2.796594 4.217570 4.133050 8.317673 6.551473 14 O 4.509506 2.640473 3.036835 4.757440 4.991802 15 O 2.644241 4.852953 2.634600 7.289852 6.139231 16 O 5.830608 2.719370 6.026476 2.585688 2.619665 17 O 6.518064 7.074252 6.674664 11.443935 10.116974 18 N 7.508030 6.176004 6.323556 10.037521 9.760092 19 N 4.506556 4.815400 4.619262 9.234558 7.961201 20 N 6.670154 6.244239 6.115597 10.522879 9.678544 21 C 1.448705 4.696164 3.074768 8.418035 6.668494 22 C 4.027374 5.173106 4.877157 9.448204 7.817018 23 C 2.410461 4.993757 4.216142 8.828041 6.886270 24 C 4.366181 6.295622 5.176913 10.577820 8.881378 25 C 3.790786 6.375433 5.229968 10.345477 8.410240 26 C 5.889086 6.041045 5.776668 10.425806 9.271555 27 C 6.364775 5.408439 5.476182 9.563979 8.974494 28 C 4.069470 3.667042 3.751300 8.110016 7.083632 29 C 5.137630 4.010014 4.244246 8.250083 7.627004 30 H 4.429061 0.989625 4.376169 3.989894 3.488125 31 H 3.371733 3.833860 0.973630 7.119413 6.597681 32 H 7.108651 4.992677 7.240563 0.972472 2.716997 33 H 5.432847 3.860368 6.586667 3.203943 0.971978 34 H 6.182509 7.578963 6.748862 11.929926 10.321627 35 H 5.526682 7.729586 7.024780 11.644345 9.598764 36 H 8.366420 7.125308 7.257141 10.962289 10.665140 37 H 7.658253 5.913279 6.320945 9.489595 9.450892 38 H 2.077443 5.566332 3.747265 8.954717 7.114411 39 H 2.087604 4.884748 2.641419 8.844751 7.329996 40 H 4.857593 5.750405 5.895626 9.860349 8.146801 41 H 2.680384 5.216677 4.893218 8.652979 6.501687 42 H 4.294470 6.246571 4.613901 10.606549 9.085191 43 H 4.029281 6.983634 5.332188 10.883971 8.971662 44 H 3.108847 2.802995 3.060151 7.272869 6.119088 45 H 5.245587 3.532716 4.038197 7.531378 7.200434 11 12 13 14 15 11 O 0.000000 12 O 2.615829 0.000000 13 O 3.565864 3.069760 0.000000 14 O 9.035059 8.896627 6.070204 0.000000 15 O 7.755493 6.928233 5.340226 4.335931 0.000000 16 O 9.815255 9.174922 6.385107 4.213178 6.966707 17 O 2.664636 4.787319 4.076801 8.571825 8.615936 18 N 6.827384 8.480925 6.184202 6.800504 8.934045 19 N 3.341643 4.456078 2.345435 6.360850 6.652005 20 N 4.663907 6.506592 4.724397 7.411200 8.502200 21 C 4.583952 3.686723 2.442836 5.667636 3.310393 22 C 2.479450 3.000152 1.408585 6.918834 6.396260 23 C 3.605241 2.397589 1.439856 6.540538 4.755098 24 C 1.402013 2.413074 2.375493 7.693963 6.406576 25 C 2.394581 1.406589 2.382114 7.813670 5.815558 26 C 3.379085 5.165817 3.659303 7.453393 7.921007 27 C 5.583946 7.130334 4.852791 6.358654 8.007254 28 C 4.592915 5.373184 2.649932 5.088809 6.023162 29 C 5.609976 6.681170 4.009005 5.025078 6.760357 30 H 8.191977 7.816898 4.853210 3.114250 5.776593 31 H 7.364817 7.434880 5.083312 2.700494 2.840691 32 H 12.246604 11.226974 8.707839 4.989141 7.116905 33 H 9.805808 8.481732 6.286073 5.571093 6.636295 34 H 0.987751 3.441002 3.823627 9.072506 8.247767 35 H 1.975406 0.974748 3.519793 9.455110 7.684630 36 H 7.064186 8.912814 6.838821 7.809967 9.854416 37 H 7.638758 9.114928 6.600587 6.349225 8.942311 38 H 5.071845 3.850439 3.381937 6.350009 3.208160 39 H 4.365898 4.107750 2.760577 5.533595 3.422825 40 H 2.553487 2.976929 2.069775 7.735133 7.343426 41 H 4.306722 2.445351 2.051404 6.947570 5.029692 42 H 2.084015 3.342664 2.855142 7.286457 5.993854 43 H 2.895334 2.073649 3.294585 8.124866 5.610844 44 H 4.930485 5.186716 2.196212 4.396467 5.147440 45 H 6.595547 7.479982 4.629104 4.214476 6.588524 16 17 18 19 20 16 O 0.000000 17 O 9.139431 0.000000 18 N 7.875911 4.572605 0.000000 19 N 7.033596 2.288688 4.055987 0.000000 20 N 8.218762 2.286444 2.286897 2.383527 0.000000 21 C 7.108131 5.796068 7.523000 4.125659 6.338535 22 C 7.346846 2.694518 5.532922 1.480201 3.713302 23 C 7.201597 4.934830 7.366881 3.503756 5.855474 24 C 8.647084 2.946469 6.335877 2.546379 4.399002 25 C 8.635311 4.408594 7.641712 3.700251 5.822272 26 C 8.135510 1.239791 3.542988 1.422875 1.355353 27 C 7.335716 3.475583 1.359991 2.696337 1.326661 28 C 5.965412 3.528831 3.624185 1.358853 2.766563 29 C 6.101923 4.028685 2.417367 2.363912 2.424637 30 H 1.876084 7.496651 6.322031 5.314300 6.550978 31 H 6.293050 7.371558 6.517506 5.364392 6.601977 32 H 3.433426 12.012759 10.728282 9.769870 11.164086 33 H 2.653150 9.787076 9.668172 7.722980 9.456823 34 H 9.776687 1.750745 6.123537 2.987260 3.889320 35 H 9.745480 4.263612 8.312622 4.406746 6.206466 36 H 8.745800 4.625122 1.010314 4.592791 2.436865 37 H 7.417686 5.469774 1.008097 4.661966 3.200396 38 H 7.869986 6.635455 8.564690 5.139480 7.337348 39 H 7.481945 5.397238 6.902533 3.797676 5.787782 40 H 7.642188 2.601701 5.898195 2.085215 3.943435 41 H 7.124814 5.721135 8.215425 4.336421 6.712884 42 H 8.770116 3.176636 5.971709 2.624534 4.228479 43 H 9.343695 5.121151 8.257731 4.499432 6.502013 44 H 5.251208 4.361494 4.554595 2.073790 3.844007 45 H 5.512020 5.111550 2.712056 3.347461 3.406345 21 22 23 24 25 21 C 0.000000 22 C 3.387878 0.000000 23 C 1.524980 2.350666 0.000000 24 C 3.259582 1.550131 2.401464 0.000000 25 C 2.542842 2.396089 1.535811 1.540448 0.000000 26 C 5.385059 2.475456 4.715839 3.127936 4.553565 27 C 6.294836 4.173877 6.041065 5.025858 6.307336 28 C 4.098484 2.480861 3.852948 3.580296 4.475928 29 C 5.288225 3.731484 5.192942 4.734471 5.765408 30 H 5.597649 5.739292 5.747111 6.988024 7.117652 31 H 3.984727 5.761518 5.179672 6.030873 6.143822 32 H 8.554828 9.905200 9.075130 10.943133 10.605156 33 H 6.699837 7.513579 6.699210 8.651119 8.187000 34 H 5.157672 2.508546 4.192276 1.908137 3.204850 35 H 4.398626 3.040548 3.122305 2.307071 1.902110 36 H 8.282253 6.031421 8.024370 6.762731 8.154877 37 H 7.851721 6.131171 7.801620 7.027802 8.239899 38 H 1.094866 4.277411 2.158294 3.881709 2.845182 39 H 1.094853 3.345649 2.175574 3.032420 2.761923 40 H 4.271889 1.096623 2.997834 2.175776 2.889204 41 H 2.155857 3.101631 1.093348 3.288496 2.168072 42 H 3.171765 2.176393 2.834449 1.101640 2.183812 43 H 2.614028 3.352760 2.201032 2.201095 1.100708 44 H 3.395531 2.627773 3.305272 3.729146 4.258852 45 H 5.646332 4.607278 5.756288 5.619326 6.511732 26 27 28 29 30 26 C 0.000000 27 C 2.324968 0.000000 28 C 2.423664 2.374387 0.000000 29 C 2.790845 1.429317 1.361615 0.000000 30 H 6.448369 5.667645 4.170453 4.349629 0.000000 31 H 6.422184 5.842346 4.407879 4.651366 4.726029 32 H 11.012231 10.217812 8.659032 8.864317 4.652432 33 H 9.001610 8.837725 6.947745 7.550383 3.545553 34 H 2.657465 4.936811 4.316942 5.172899 8.135535 35 H 4.852837 6.989400 5.503547 6.736180 8.334692 36 H 3.790129 2.028452 4.398990 3.311102 7.239343 37 H 4.371361 2.063310 3.967633 2.629373 5.966495 38 H 6.339591 7.343319 5.184603 6.362888 6.472993 39 H 4.934750 5.730517 3.753623 4.813409 5.819730 40 H 2.682097 4.573438 3.171966 4.312100 6.180627 41 H 5.555710 6.887626 4.641917 5.989339 5.891022 42 H 3.149889 4.736304 3.442422 4.445973 7.011169 43 H 5.289041 6.965619 5.195343 6.424049 7.801719 44 H 3.374771 3.388860 1.080035 2.153036 3.442199 45 H 3.873678 2.212211 2.128007 1.082963 3.802299 31 32 33 34 35 31 H 0.000000 32 H 7.237052 0.000000 33 H 7.051187 3.522720 0.000000 34 H 7.532931 12.394648 9.996759 0.000000 35 H 7.945925 11.973326 9.214426 2.777216 0.000000 36 H 7.466673 11.676116 10.527079 6.266984 8.641903 37 H 6.411779 10.198195 9.410762 6.985516 9.026929 38 H 4.555012 8.986757 7.186883 5.779891 4.638051 39 H 3.483981 9.012184 7.415387 4.851687 4.639091 40 H 6.786534 10.366388 7.720665 2.454055 2.844690 41 H 5.853233 8.862422 6.240000 4.933798 3.332851 42 H 5.376856 10.945184 8.963724 2.411654 3.292245 43 H 6.179138 11.066113 8.835985 3.789977 2.513074 44 H 3.815884 7.764043 6.026729 4.852404 5.505943 45 H 4.272867 8.151697 7.222073 6.215057 7.626859 36 37 38 39 40 36 H 0.000000 37 H 1.729886 0.000000 38 H 9.311123 8.903675 0.000000 39 H 7.648582 7.264052 1.784752 0.000000 40 H 6.279146 6.531754 5.086789 4.370379 0.000000 41 H 8.877127 8.607766 2.461022 3.073243 3.465931 42 H 6.438050 6.649450 3.803828 2.585537 3.039788 43 H 8.778283 8.857577 2.555515 2.698125 3.938960 44 H 5.392780 4.749340 4.487041 3.237186 3.393438 45 H 3.706058 2.509605 6.703386 5.194574 5.226180 41 42 43 44 45 41 H 0.000000 42 H 3.871285 0.000000 43 H 2.785797 2.425301 0.000000 44 H 3.990633 3.644961 4.953560 0.000000 45 H 6.495514 5.273922 7.122363 2.506359 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.850043 0.342369 0.825614 2 15 0 -1.135297 -1.886759 1.629064 3 15 0 -4.709900 0.684374 -1.404434 4 8 0 -2.446433 -1.219195 0.904741 5 8 0 -4.315570 0.203015 0.096659 6 8 0 -0.213441 -2.107441 0.348784 7 8 0 -1.883151 0.918462 -0.305468 8 8 0 -0.397063 -0.642737 2.346329 9 8 0 -6.262289 1.002519 -1.261934 10 8 0 -4.616390 -0.678656 -2.248278 11 8 0 5.359020 -1.234612 -0.702729 12 8 0 3.892146 -3.039927 -1.899259 13 8 0 1.834041 -0.898517 -1.123376 14 8 0 -2.917564 1.036164 2.121100 15 8 0 -1.482213 -3.040136 2.473004 16 8 0 -3.892835 1.815302 -1.902910 17 8 0 5.161015 1.422610 -0.718512 18 7 0 2.708201 4.752105 1.232610 19 7 0 2.930163 1.037882 -0.381796 20 7 0 3.939720 3.110463 0.223517 21 6 0 1.148075 -2.572579 0.518092 22 6 0 3.095976 -0.278584 -1.037859 23 6 0 1.913110 -2.292347 -0.770999 24 6 0 4.023747 -1.259275 -0.276025 25 6 0 3.407992 -2.621823 -0.646552 26 6 0 4.082795 1.868020 -0.298829 27 6 0 2.760286 3.510119 0.680946 28 6 0 1.723256 1.461308 0.077079 29 6 0 1.586294 2.696179 0.634150 30 1 0 -2.332050 1.579862 -0.888903 31 1 0 -0.850244 -0.357020 3.159317 32 1 0 -6.793795 0.261992 -0.923077 33 1 0 -4.129684 -0.550698 -3.079834 34 1 0 5.588014 -0.274963 -0.750563 35 1 0 4.776537 -2.635787 -1.967503 36 1 0 3.521119 5.340065 1.113438 37 1 0 1.821037 5.200267 1.400987 38 1 0 1.129786 -3.649824 0.712880 39 1 0 1.606527 -2.060552 1.370356 40 1 0 3.506473 -0.091318 -2.037361 41 1 0 1.472503 -2.862341 -1.593425 42 1 0 3.930520 -1.077621 0.806528 43 1 0 3.602387 -3.382052 0.125342 44 1 0 0.902977 0.768171 -0.037734 45 1 0 0.626522 3.028022 1.010351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1919250 0.0803473 0.0690355 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3835.1023109807 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28711383 A.U. after 12 cycles Convg = 0.5389D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003255387 RMS 0.000593392 Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 3.69D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00312 0.00389 0.00646 0.00910 0.01089 Eigenvalues --- 0.01293 0.01703 0.02319 0.02325 0.02582 Eigenvalues --- 0.02614 0.02650 0.02881 0.02913 0.03189 Eigenvalues --- 0.03248 0.03669 0.03782 0.03877 0.04477 Eigenvalues --- 0.04912 0.05033 0.05271 0.05378 0.05398 Eigenvalues --- 0.05446 0.05462 0.05526 0.05560 0.05758 Eigenvalues --- 0.05857 0.06010 0.06146 0.06464 0.06872 Eigenvalues --- 0.07379 0.07637 0.08159 0.08842 0.11657 Eigenvalues --- 0.11921 0.13436 0.13534 0.13920 0.14091 Eigenvalues --- 0.14537 0.14692 0.14900 0.15057 0.15216 Eigenvalues --- 0.15532 0.15928 0.15988 0.15993 0.16000 Eigenvalues --- 0.16005 0.16027 0.16072 0.16442 0.16759 Eigenvalues --- 0.16910 0.17199 0.17635 0.19016 0.20192 Eigenvalues --- 0.20943 0.21508 0.21616 0.21876 0.21950 Eigenvalues --- 0.21997 0.22357 0.22559 0.22683 0.24133 Eigenvalues --- 0.24635 0.24959 0.24973 0.25395 0.25782 Eigenvalues --- 0.26661 0.27335 0.28017 0.30453 0.32292 Eigenvalues --- 0.33779 0.33974 0.34260 0.34294 0.34388 Eigenvalues --- 0.34576 0.37778 0.39351 0.40198 0.41391 Eigenvalues --- 0.44437 0.46980 0.47625 0.48849 0.49725 Eigenvalues --- 0.51039 0.52516 0.53241 0.54519 0.58438 Eigenvalues --- 0.59046 0.60734 0.61066 0.61643 0.65468 Eigenvalues --- 0.67864 0.72934 0.76383 0.77027 0.77176 Eigenvalues --- 0.79160 0.85930 0.92155 0.93314 0.93330 Eigenvalues --- 0.94482 0.95902 0.97516 0.98445 0.99942 Eigenvalues --- 1.00147 1.00370 1.01751 1.344111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33595 -0.33595 Cosine: 0.960 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.11893081 RMS(Int)= 0.00228386 Iteration 2 RMS(Cart)= 0.00482433 RMS(Int)= 0.00015806 Iteration 3 RMS(Cart)= 0.00002681 RMS(Int)= 0.00015794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015794 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05157 0.00002 0.00224 0.00493 0.00716 3.05873 R2 3.10431 0.00040 0.00307 0.00645 0.00952 3.11383 R3 3.01535 0.00031 -0.00153 -0.00464 -0.00617 3.00917 R4 2.78002 0.00021 0.00017 0.00063 0.00080 2.78081 R5 3.09901 0.00051 0.00246 0.00605 0.00851 3.10752 R6 3.01033 0.00011 0.00127 0.00320 0.00446 3.01479 R7 3.05122 -0.00034 -0.00128 -0.00495 -0.00623 3.04499 R8 2.77916 0.00032 -0.00001 -0.00006 -0.00008 2.77908 R9 3.07072 -0.00080 -0.00089 -0.00484 -0.00573 3.06499 R10 3.00665 0.00073 -0.00140 -0.00292 -0.00432 3.00233 R11 3.03457 0.00056 -0.00114 -0.00298 -0.00412 3.03045 R12 2.79978 0.00001 0.00127 0.00223 0.00351 2.80328 R13 2.73766 -0.00063 0.00044 -0.00058 -0.00014 2.73752 R14 1.87012 0.00039 0.00247 0.00579 0.00825 1.87837 R15 1.83989 0.00048 0.00029 0.00049 0.00078 1.84068 R16 1.83771 0.00044 0.00018 0.00019 0.00038 1.83808 R17 1.83677 0.00051 0.00025 0.00022 0.00046 1.83724 R18 2.64942 0.00032 -0.00078 -0.00450 -0.00528 2.64414 R19 1.86658 0.00064 0.00100 0.00035 0.00135 1.86793 R20 2.65807 0.00326 -0.00145 0.00551 0.00405 2.66212 R21 1.84201 0.00310 -0.00101 0.00169 0.00068 1.84269 R22 2.66184 -0.00000 -0.00041 0.00028 -0.00007 2.66177 R23 2.72093 -0.00033 0.00001 0.00017 -0.00002 2.72092 R24 2.34287 -0.00000 0.00148 0.00081 0.00228 2.34515 R25 2.57001 0.00012 0.00055 0.00035 0.00090 2.57091 R26 1.90922 0.00017 0.00044 0.00004 0.00049 1.90970 R27 1.90503 0.00015 0.00044 0.00004 0.00048 1.90551 R28 2.79717 0.00185 0.00002 -0.00102 -0.00099 2.79618 R29 2.68884 0.00078 -0.00158 -0.00261 -0.00414 2.68470 R30 2.56786 0.00210 -0.00038 0.00132 0.00097 2.56883 R31 2.56125 0.00002 0.00080 0.00145 0.00226 2.56350 R32 2.50703 -0.00012 0.00038 -0.00022 0.00012 2.50714 R33 2.88179 -0.00165 0.00089 -0.00088 0.00002 2.88181 R34 2.06900 -0.00001 0.00020 0.00023 0.00044 2.06944 R35 2.06897 0.00013 -0.00032 0.00017 -0.00015 2.06882 R36 2.92932 0.00049 -0.00120 -0.00087 -0.00183 2.92750 R37 2.07232 -0.00010 -0.00000 -0.00097 -0.00097 2.07135 R38 2.90226 -0.00045 -0.00097 -0.00311 -0.00427 2.89799 R39 2.06613 0.00035 -0.00055 -0.00037 -0.00092 2.06521 R40 2.91102 0.00120 -0.00048 -0.00473 -0.00514 2.90588 R41 2.08180 -0.00005 0.00058 0.00135 0.00193 2.08373 R42 2.08004 0.00048 -0.00019 0.00095 0.00076 2.08080 R43 2.70102 0.00033 0.00000 0.00089 0.00085 2.70187 R44 2.57308 0.00002 0.00020 0.00009 0.00029 2.57337 R45 2.04097 0.00106 0.00004 0.00066 0.00070 2.04167 R46 2.04650 0.00014 0.00044 0.00011 0.00056 2.04706 A1 1.73421 0.00020 -0.00212 -0.00332 -0.00544 1.72877 A2 1.80535 -0.00008 0.00259 0.00901 0.01160 1.81696 A3 2.00907 -0.00005 -0.00065 -0.00115 -0.00182 2.00725 A4 1.83037 -0.00050 0.00147 -0.00317 -0.00169 1.82868 A5 1.97124 -0.00027 -0.00007 -0.00030 -0.00039 1.97085 A6 2.07347 0.00061 -0.00111 -0.00114 -0.00227 2.07120 A7 1.73563 -0.00066 -0.00150 -0.00543 -0.00694 1.72869 A8 1.82154 0.00008 -0.00063 -0.00135 -0.00199 1.81955 A9 1.96504 0.00056 0.00106 0.00618 0.00723 1.97227 A10 1.77131 -0.00064 -0.00026 -0.00127 -0.00153 1.76977 A11 2.08181 0.00024 -0.00095 -0.00238 -0.00332 2.07849 A12 2.04561 0.00021 0.00175 0.00271 0.00445 2.05006 A13 1.78572 0.00008 0.00144 0.00618 0.00762 1.79334 A14 1.79247 -0.00019 0.00091 -0.00112 -0.00022 1.79225 A15 1.98569 0.00007 -0.00047 -0.00374 -0.00422 1.98147 A16 1.84794 0.00014 -0.00002 0.00225 0.00222 1.85016 A17 1.99938 -0.00017 -0.00139 -0.00137 -0.00276 1.99662 A18 2.02528 0.00007 -0.00007 -0.00111 -0.00119 2.02409 A19 2.23333 -0.00103 -0.00598 -0.01946 -0.02544 2.20789 A20 2.21590 0.00046 0.00209 0.00249 0.00458 2.22049 A21 2.08796 0.00074 -0.00240 -0.00201 -0.00441 2.08355 A22 1.96528 0.00056 -0.00053 0.00526 0.00474 1.97002 A23 1.96516 -0.00015 0.00131 0.00398 0.00529 1.97045 A24 1.99568 0.00014 0.00080 0.00390 0.00469 2.00037 A25 1.94657 0.00001 0.00109 0.00328 0.00436 1.95093 A26 1.82619 0.00105 0.00043 -0.00824 -0.00782 1.81837 A27 1.82493 0.00139 0.00179 0.00810 0.00989 1.83482 A28 1.94119 0.00048 0.00168 -0.00050 -0.00029 1.94091 A29 2.04070 -0.00005 -0.00001 0.00125 0.00122 2.04192 A30 2.10301 0.00008 -0.00015 0.00111 0.00094 2.10395 A31 2.05905 0.00002 0.00013 0.00235 0.00245 2.06150 A32 2.04203 0.00009 0.00039 -0.00442 -0.00444 2.03759 A33 2.12505 0.00076 0.00009 0.00468 0.00436 2.12941 A34 2.11531 -0.00086 0.00056 0.00053 0.00087 2.11618 A35 2.09773 0.00010 0.00009 -0.00091 -0.00083 2.09690 A36 1.88987 -0.00248 -0.00128 -0.00698 -0.00826 1.88160 A37 1.89758 0.00118 0.00308 0.00602 0.00910 1.90668 A38 1.91171 0.00039 -0.00231 -0.00381 -0.00612 1.90559 A39 1.91726 0.00074 0.00019 -0.00090 -0.00071 1.91655 A40 1.94122 0.00038 0.00044 0.00457 0.00498 1.94620 A41 1.90566 -0.00019 -0.00005 0.00111 0.00107 1.90673 A42 1.89439 -0.00009 -0.00153 0.00587 0.00451 1.89890 A43 1.86252 -0.00062 0.00085 0.00027 0.00070 1.86322 A44 1.93390 0.00001 0.00062 -0.00206 -0.00135 1.93255 A45 1.99532 0.00051 -0.00170 -0.00313 -0.00464 1.99068 A46 1.86924 0.00012 0.00224 -0.00176 0.00040 1.86963 A47 1.90915 0.00006 -0.00046 0.00080 0.00037 1.90952 A48 1.93608 -0.00160 0.00380 0.00182 0.00581 1.94189 A49 1.85558 0.00048 -0.00313 -0.00689 -0.01072 1.84486 A50 1.87386 0.00027 -0.00289 -0.00390 -0.00651 1.86735 A51 1.96100 0.00073 -0.00136 -0.00203 -0.00307 1.95793 A52 1.91547 0.00011 0.00026 0.00004 0.00010 1.91557 A53 1.91916 -0.00001 0.00319 0.01082 0.01413 1.93329 A54 1.99250 0.00051 0.00034 -0.00309 -0.00259 1.98991 A55 1.89975 -0.00044 0.00252 0.00119 0.00387 1.90361 A56 1.95711 0.00018 -0.00149 0.00175 0.00015 1.95726 A57 1.77433 0.00041 -0.00002 -0.00135 -0.00181 1.77252 A58 1.90496 -0.00070 -0.00130 -0.00135 -0.00258 1.90238 A59 1.92665 0.00004 0.00019 0.00278 0.00306 1.92971 A60 1.90354 0.00051 -0.00572 0.00167 -0.00388 1.89965 A61 1.91723 0.00017 0.00203 -0.00380 -0.00169 1.91554 A62 1.93742 -0.00007 0.00112 0.00345 0.00442 1.94184 A63 1.79139 -0.00058 0.00034 -0.00575 -0.00611 1.78528 A64 1.95724 -0.00002 0.00133 0.00245 0.00401 1.96125 A65 1.95157 -0.00002 0.00070 0.00123 0.00221 1.95378 A66 2.06595 -0.00048 0.00034 -0.00093 -0.00068 2.06526 A67 2.15508 -0.00001 0.00014 0.00046 0.00050 2.15558 A68 2.06210 0.00049 -0.00043 0.00062 0.00022 2.06232 A69 2.03647 0.00014 -0.00024 0.00028 0.00006 2.03652 A70 2.09656 -0.00019 0.00038 -0.00061 -0.00021 2.09635 A71 2.15002 0.00005 -0.00013 0.00035 0.00018 2.15020 A72 2.10610 -0.00007 0.00027 -0.00066 -0.00032 2.10578 A73 2.02494 0.00030 0.00026 0.00275 0.00297 2.02791 A74 2.15212 -0.00023 -0.00052 -0.00212 -0.00268 2.14944 A75 2.03446 0.00029 -0.00045 -0.00002 -0.00048 2.03398 A76 2.14369 -0.00037 0.00149 0.00196 0.00345 2.14714 A77 2.10501 0.00008 -0.00103 -0.00193 -0.00296 2.10205 D1 -3.04974 0.00020 0.01003 0.03323 0.04323 -3.00651 D2 1.35076 0.00068 0.00846 0.03533 0.04381 1.39458 D3 -0.93955 -0.00002 0.00825 0.03018 0.03843 -0.90113 D4 -1.95370 0.00004 -0.00756 0.00658 -0.00097 -1.95467 D5 -0.09128 -0.00010 -0.00512 0.01430 0.00918 -0.08211 D6 2.19198 0.00011 -0.00546 0.01010 0.00463 2.19661 D7 2.46343 -0.00095 -0.03203 -0.08973 -0.12177 2.34166 D8 0.65385 -0.00099 -0.03105 -0.08815 -0.11920 0.53465 D9 -1.56832 -0.00063 -0.03142 -0.08404 -0.11547 -1.68378 D10 -1.74955 -0.00024 -0.01452 -0.03086 -0.04540 -1.79495 D11 0.07499 -0.00109 -0.01541 -0.03420 -0.04960 0.02538 D12 2.31159 -0.00039 -0.01296 -0.02772 -0.04066 2.27093 D13 3.03504 -0.00049 0.00342 -0.00034 0.00308 3.03812 D14 1.16952 -0.00026 0.00454 0.00279 0.00732 1.17684 D15 -1.10729 -0.00015 0.00308 0.00202 0.00511 -1.10218 D16 1.32443 0.00038 -0.00444 -0.01695 -0.02139 1.30305 D17 3.12207 -0.00049 -0.00629 -0.02350 -0.02978 3.09229 D18 -0.86201 -0.00057 -0.00651 -0.02581 -0.03232 -0.89433 D19 -2.64272 0.00067 0.01845 0.05658 0.07504 -2.56768 D20 1.72671 0.00056 0.01773 0.05256 0.07029 1.79700 D21 -0.47639 0.00056 0.01746 0.05700 0.07445 -0.40194 D22 -0.97060 0.00005 -0.00494 -0.01033 -0.01528 -0.98588 D23 0.90076 -0.00008 -0.00343 -0.00857 -0.01199 0.88877 D24 -3.12779 0.00000 -0.00457 -0.00921 -0.01378 -3.14157 D25 -2.33375 0.00009 -0.00082 -0.00808 -0.00890 -2.34265 D26 2.08294 0.00003 -0.00271 -0.01513 -0.01785 2.06510 D27 -0.15644 0.00008 -0.00078 -0.01436 -0.01514 -0.17158 D28 -2.84427 -0.00003 -0.02217 -0.10120 -0.12341 -2.96768 D29 1.35651 -0.00015 -0.02341 -0.09954 -0.12294 1.23357 D30 -0.72458 -0.00086 -0.02384 -0.10224 -0.12604 -0.85063 D31 0.81870 -0.00087 0.00341 -0.00298 0.00060 0.81930 D32 2.78713 -0.00036 0.00514 -0.00562 -0.00065 2.78648 D33 -1.35926 -0.00049 0.00615 -0.00010 0.00605 -1.35321 D34 2.45306 0.00042 -0.03101 0.03221 0.00087 2.45393 D35 0.50230 0.00075 -0.02946 0.04009 0.01096 0.51326 D36 -1.66512 0.00071 -0.03256 0.03881 0.00624 -1.65888 D37 -2.38640 0.00005 0.01843 0.04543 0.06391 -2.32249 D38 -0.22807 0.00024 0.01598 0.04524 0.06138 -0.16669 D39 1.84891 -0.00006 0.01627 0.04522 0.06149 1.91040 D40 1.98409 0.00010 -0.01872 -0.06577 -0.08448 1.89961 D41 -0.15276 -0.00016 -0.01732 -0.05997 -0.07729 -0.23004 D42 -2.20630 -0.00053 -0.01797 -0.06709 -0.08504 -2.29134 D43 0.17863 -0.00002 -0.00004 -0.00634 -0.00639 0.17224 D44 -2.98027 -0.00012 0.00034 -0.00537 -0.00504 -2.98531 D45 2.89179 0.00010 -0.00009 0.00612 0.00603 2.89782 D46 -0.26711 0.00000 0.00029 0.00709 0.00738 -0.25973 D47 -3.05623 0.00010 -0.00651 0.01931 0.01266 -3.04358 D48 1.15037 0.00062 -0.00541 0.01683 0.01155 1.16193 D49 -0.96747 0.00013 -0.00536 0.01907 0.01374 -0.95372 D50 0.04289 -0.00016 0.01078 0.04037 0.05100 0.09390 D51 -2.03368 0.00036 0.01188 0.03790 0.04990 -1.98378 D52 2.13166 -0.00013 0.01194 0.04014 0.05208 2.18375 D53 -0.05758 -0.00035 0.00567 -0.00205 0.00357 -0.05401 D54 3.07268 -0.00004 0.00870 0.01299 0.02160 3.09429 D55 3.12623 -0.00013 -0.01149 -0.02309 -0.03456 3.09167 D56 -0.02670 0.00018 -0.00846 -0.00806 -0.01652 -0.04322 D57 -3.10038 0.00018 -0.01183 -0.01426 -0.02617 -3.12655 D58 0.03258 0.00015 -0.01067 -0.01809 -0.02883 0.00375 D59 -0.00302 -0.00006 0.00618 0.00757 0.01376 0.01074 D60 3.12994 -0.00009 0.00733 0.00374 0.01110 3.14104 D61 -3.11549 0.00012 0.00878 0.01878 0.02753 -3.08795 D62 0.03806 -0.00021 0.00558 0.00293 0.00850 0.04656 D63 3.10227 0.00004 -0.00024 0.00355 0.00332 3.10558 D64 -0.02144 0.00015 -0.00064 0.00255 0.00192 -0.01952 D65 0.96765 -0.00077 0.00371 -0.01885 -0.01484 0.95281 D66 3.04200 -0.00076 0.00144 -0.02770 -0.02654 3.01547 D67 -1.10015 -0.00018 0.00478 -0.01518 -0.01044 -1.11059 D68 3.03760 -0.00040 0.00678 -0.01623 -0.00915 3.02845 D69 -1.17123 -0.00038 0.00450 -0.02508 -0.02084 -1.19207 D70 0.96980 0.00019 0.00785 -0.01256 -0.00475 0.96505 D71 -1.13374 0.00011 0.00713 -0.01245 -0.00501 -1.13875 D72 0.94062 0.00012 0.00486 -0.02129 -0.01670 0.92392 D73 3.08165 0.00069 0.00820 -0.00878 -0.00061 3.08104 D74 2.54887 -0.00037 -0.00514 -0.01206 -0.01728 2.53159 D75 0.50669 -0.00034 -0.00826 -0.01123 -0.01958 0.48710 D76 -1.52888 -0.00031 -0.00794 -0.01317 -0.02112 -1.55000 D77 -1.63983 -0.00061 -0.00751 -0.00641 -0.01396 -1.65379 D78 2.60117 -0.00057 -0.01064 -0.00559 -0.01626 2.58491 D79 0.56560 -0.00054 -0.01031 -0.00753 -0.01780 0.54780 D80 0.45586 -0.00006 -0.00611 -0.01019 -0.01627 0.43959 D81 -1.58633 -0.00003 -0.00924 -0.00936 -0.01857 -1.60490 D82 2.66129 -0.00000 -0.00891 -0.01130 -0.02011 2.64118 D83 -1.56740 -0.00032 0.01127 0.05612 0.06745 -1.49995 D84 0.46532 -0.00020 0.01133 0.04963 0.06091 0.52623 D85 2.56253 -0.00058 0.01302 0.04886 0.06184 2.62437 D86 2.59478 0.00090 0.00947 0.05964 0.06914 2.66392 D87 -1.65568 0.00102 0.00953 0.05315 0.06260 -1.59309 D88 0.44152 0.00064 0.01123 0.05237 0.06353 0.50506 D89 0.45583 0.00025 0.00778 0.05321 0.06091 0.51675 D90 2.48856 0.00037 0.00784 0.04672 0.05437 2.54293 D91 -1.69742 -0.00001 0.00954 0.04594 0.05530 -1.64212 D92 -0.65978 0.00001 -0.00951 -0.02261 -0.03214 -0.69192 D93 -2.68266 -0.00035 -0.00401 -0.01997 -0.02391 -2.70657 D94 1.49940 0.00003 -0.00613 -0.02006 -0.02612 1.47328 D95 1.44862 0.00062 -0.00803 -0.02633 -0.03434 1.41428 D96 -0.57426 0.00026 -0.00253 -0.02369 -0.02611 -0.60037 D97 -2.67539 0.00063 -0.00465 -0.02378 -0.02831 -2.70371 D98 -2.81486 0.00005 -0.00945 -0.02742 -0.03697 -2.85183 D99 1.44545 -0.00031 -0.00395 -0.02479 -0.02874 1.41670 D100 -0.65568 0.00007 -0.00607 -0.02487 -0.03095 -0.68663 D101 -3.13161 0.00007 -0.00218 -0.00414 -0.00631 -3.13792 D102 0.01727 0.00006 -0.00377 -0.00519 -0.00897 0.00830 D103 -0.00850 -0.00003 -0.00178 -0.00310 -0.00486 -0.01336 D104 3.14038 -0.00004 -0.00337 -0.00415 -0.00753 3.13286 D105 0.02002 -0.00002 -0.00109 -0.00205 -0.00315 0.01687 D106 -3.12869 -0.00001 0.00048 -0.00101 -0.00053 -3.12922 D107 -3.11229 0.00001 -0.00234 0.00205 -0.00032 -3.11261 D108 0.02218 0.00002 -0.00077 0.00308 0.00230 0.02448 Item Value Threshold Converged? Maximum Force 0.003255 0.002500 NO RMS Force 0.000593 0.001667 YES Maximum Displacement 0.413801 0.010000 NO RMS Displacement 0.117918 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913884 0.000000 3 P 2.929039 5.359739 0.000000 4 O 1.618611 1.644429 3.752909 0.000000 5 O 1.647769 4.100600 1.621925 2.484797 0.000000 6 O 3.640777 1.595356 5.623242 2.464613 4.738617 7 O 1.592386 3.510837 3.047387 2.532145 2.566944 8 O 3.015482 1.611341 5.849218 2.570069 4.571104 9 O 4.044113 6.576770 1.588764 4.937734 2.508446 10 O 3.730488 5.423908 1.603644 3.903169 2.518915 11 O 8.491584 6.913699 10.275839 7.932658 9.802053 12 O 8.081502 6.259884 9.487856 7.169558 9.107511 13 O 5.326702 4.225566 6.793728 4.771091 6.426484 14 O 1.471543 3.420311 3.976021 2.607512 2.601791 15 O 3.989964 1.470627 6.282239 2.599410 4.914009 16 O 3.255309 5.779607 1.483433 4.338822 2.598524 17 O 8.178027 7.456350 9.813170 8.137137 9.509508 18 N 6.903465 7.569857 8.522171 7.715356 8.194298 19 N 5.906255 5.367658 7.600448 5.891341 7.230507 20 N 7.231548 7.187434 8.903564 7.614453 8.588412 21 C 4.962946 2.628920 7.024973 3.858232 6.164548 22 C 6.298404 5.265695 7.870529 5.925581 7.518797 23 C 5.735205 3.910764 7.374605 4.795187 6.819417 24 C 7.137784 5.521671 9.011364 6.540292 8.459732 25 C 7.118870 5.141125 8.867837 6.214900 8.295979 26 C 7.112399 6.665868 8.786716 7.224129 8.460538 27 C 6.283308 6.628236 7.978056 6.879447 7.628742 28 C 4.692251 4.604215 6.481859 4.907720 6.050201 29 C 4.873884 5.323144 6.656490 5.465710 6.235826 30 H 2.180417 4.455997 2.537506 3.307341 2.573204 31 H 3.082145 2.183247 6.006047 2.885405 4.596412 32 H 4.326772 6.625431 2.181167 4.997111 2.696465 33 H 4.257039 5.820012 2.161915 4.410665 3.270611 34 H 8.577759 7.282547 10.322344 8.200390 9.910697 35 H 8.704071 6.972974 10.147300 7.900627 9.794226 36 H 7.904809 8.505648 9.449320 8.695268 9.178466 37 H 6.536837 7.557133 8.041697 7.527711 7.740104 38 H 5.620839 2.961428 7.648080 4.309033 6.716784 39 H 5.067610 2.796247 7.425862 4.172571 6.460807 40 H 7.064176 6.214733 8.324380 6.741627 8.161940 41 H 5.982304 4.238775 7.267488 4.921900 6.840987 42 H 6.862259 5.153765 9.021857 6.308951 8.305868 43 H 7.516881 5.205798 9.458102 6.483011 8.735190 44 H 3.842463 3.685331 5.657959 3.902661 5.168112 45 H 4.197414 5.131637 5.993821 5.049890 5.525089 6 7 8 9 10 6 O 0.000000 7 O 3.571729 0.000000 8 O 2.481502 3.403314 0.000000 9 O 7.047692 4.455070 7.045117 0.000000 10 O 5.435896 3.798607 6.288004 2.549692 0.000000 11 O 5.683712 7.590571 6.571543 11.841497 10.185908 12 O 4.775544 7.316637 6.556157 11.054907 9.006686 13 O 2.785517 4.372963 4.299791 8.372321 6.629162 14 O 4.496911 2.636214 2.980732 4.728666 5.016813 15 O 2.643699 4.872721 2.635263 7.319226 6.202920 16 O 5.817778 2.673753 5.970288 2.582987 2.618366 17 O 6.417731 7.003408 6.712467 11.315428 10.061030 18 N 7.324538 5.859680 6.280857 9.653874 9.469185 19 N 4.390830 4.749766 4.691907 9.107719 7.881597 20 N 6.520667 6.048062 6.120375 10.267902 9.499912 21 C 1.448631 4.750863 3.073420 8.476275 6.811093 22 C 3.971659 5.234265 4.981400 9.439169 7.853395 23 C 2.403198 5.131173 4.288740 8.916367 7.033108 24 C 4.306102 6.319139 5.221371 10.565086 8.943669 25 C 3.780483 6.475740 5.284631 10.417132 8.554099 26 C 5.766010 5.925802 5.814150 10.252142 9.163741 27 C 6.191642 5.150037 5.461220 9.257628 8.742125 28 C 3.910364 3.535369 3.803907 7.936966 6.945153 29 C 4.955475 3.751624 4.241713 7.972295 7.401424 30 H 4.458295 0.993993 4.382177 3.906545 3.481298 31 H 3.371960 3.777161 0.974044 7.035188 6.602026 32 H 7.205963 4.994077 7.238997 0.972672 2.715510 33 H 5.570451 3.966544 6.653930 3.198033 0.972224 34 H 6.105959 7.565072 6.774603 11.876478 10.349362 35 H 5.521121 7.845570 7.091972 11.727824 9.746572 36 H 8.189388 6.822575 7.215303 10.575525 10.378300 37 H 7.465934 5.561142 6.264910 9.060281 9.117156 38 H 2.084112 5.621421 3.672723 9.037705 7.297595 39 H 2.083089 4.865369 2.652264 8.849284 7.427757 40 H 4.835107 5.867194 6.016400 9.900879 8.225790 41 H 2.676468 5.413245 4.944246 8.794434 6.695305 42 H 4.200721 6.190044 4.615205 10.528332 9.095998 43 H 4.039602 7.074938 5.372906 10.966906 9.137985 44 H 2.948983 2.743628 3.147350 7.153276 6.012658 45 H 5.045971 3.194079 4.005952 7.199417 6.919770 11 12 13 14 15 11 O 0.000000 12 O 2.629083 0.000000 13 O 3.557017 3.015472 0.000000 14 O 9.045615 8.954510 6.221865 0.000000 15 O 7.733472 6.901290 5.365651 4.284224 0.000000 16 O 9.765150 9.237739 6.406199 4.228101 6.936733 17 O 2.668504 4.781204 4.069412 8.586856 8.597374 18 N 6.812373 8.454627 6.193801 6.719479 8.869019 19 N 3.339690 4.430390 2.348768 6.408793 6.636368 20 N 4.658111 6.489224 4.727545 7.386203 8.463810 21 C 4.537211 3.700140 2.447706 5.644335 3.302424 22 C 2.474261 2.972546 1.408547 7.008480 6.397345 23 C 3.602272 2.394106 1.439847 6.601814 4.724047 24 C 1.399220 2.411085 2.375285 7.709381 6.389907 25 C 2.393388 1.408733 2.370684 7.848765 5.795970 26 C 3.379123 5.149846 3.657134 7.464155 7.898044 27 C 5.569788 7.103302 4.861187 6.316569 7.951623 28 C 4.577896 5.335759 2.662747 5.129546 5.979772 29 C 5.591213 6.644984 4.022096 5.009301 6.696846 30 H 8.228687 7.946207 4.990162 3.159169 5.777262 31 H 7.415217 7.503873 5.256223 2.596010 2.857048 32 H 12.274975 11.358929 8.784750 4.968933 7.184059 33 H 9.902032 8.678103 6.367262 5.615695 6.703283 34 H 0.988466 3.445916 3.809943 9.076892 8.221945 35 H 2.002914 0.975107 3.474416 9.514067 7.668520 36 H 7.054445 8.893730 6.846909 7.727486 9.793571 37 H 7.622730 9.085920 6.612394 6.255610 8.863680 38 H 5.038352 3.893272 3.384868 6.270966 3.129609 39 H 4.287751 4.108660 2.772842 5.489952 3.499506 40 H 2.544645 2.957719 2.068401 7.866317 7.355432 41 H 4.337565 2.469484 2.046256 7.015446 4.936737 42 H 2.082484 3.348528 2.864097 7.239228 5.971481 43 H 2.884339 2.078905 3.301235 8.136584 5.604724 44 H 4.916268 5.144979 2.217004 4.479172 5.101865 45 H 6.570970 7.436524 4.642908 4.175140 6.502196 16 17 18 19 20 16 O 0.000000 17 O 8.973894 0.000000 18 N 7.466847 4.575037 0.000000 19 N 6.864874 2.287310 4.056148 0.000000 20 N 7.927500 2.288868 2.287395 2.382804 0.000000 21 C 7.100128 5.719157 7.382239 4.040232 6.224246 22 C 7.301105 2.686075 5.532880 1.479675 3.710657 23 C 7.249790 4.923996 7.324807 3.481631 5.827180 24 C 8.588363 2.944819 6.312684 2.541305 4.386114 25 C 8.659035 4.404838 7.612837 3.688571 5.805823 26 C 7.922212 1.241000 3.544357 1.420684 1.356547 27 C 6.992753 3.477144 1.360466 2.695943 1.326723 28 C 5.750211 3.528415 3.624794 1.359368 2.766775 29 C 5.781132 4.029437 2.418020 2.364280 2.425207 30 H 1.789500 7.445020 6.034773 5.264667 6.381485 31 H 6.202273 7.438792 6.513952 5.466771 6.644356 32 H 3.433789 11.920871 10.390441 9.677094 10.950635 33 H 2.655947 9.736258 9.371849 7.642571 9.275294 34 H 9.682645 1.751800 6.110185 2.980536 3.882323 35 H 9.785314 4.267097 8.303104 4.393023 6.203164 36 H 8.340161 4.629643 1.010571 4.593315 2.438183 37 H 6.970628 5.473887 1.008352 4.662241 3.201888 38 H 7.885981 6.571399 8.414409 5.062569 7.226057 39 H 7.405253 5.281129 6.728808 3.688236 5.635482 40 H 7.655472 2.580025 5.908168 2.084679 3.941635 41 H 7.245241 5.746516 8.194200 4.335353 6.712680 42 H 8.639558 3.169071 5.921627 2.610399 4.197012 43 H 9.368985 5.118258 8.227964 4.496745 6.487532 44 H 5.095148 4.362466 4.554300 2.076431 3.844765 45 H 5.139034 5.112345 2.715962 3.347062 3.408436 21 22 23 24 25 21 C 0.000000 22 C 3.348327 0.000000 23 C 1.524989 2.350396 0.000000 24 C 3.206736 1.549164 2.391702 0.000000 25 C 2.538353 2.391466 1.533550 1.537726 0.000000 26 C 5.291904 2.469783 4.695367 3.122357 4.543788 27 C 6.161864 4.173437 6.001395 5.003589 6.280028 28 C 3.978963 2.483841 3.810760 3.557692 4.445833 29 C 5.150086 3.733616 5.145938 4.707033 5.730857 30 H 5.639801 5.803572 5.870196 7.018842 7.213806 31 H 3.990995 5.883112 5.254435 6.095368 6.208491 32 H 8.653114 9.924142 9.188421 10.965314 10.707699 33 H 6.859847 7.557356 6.867877 8.730100 8.353880 34 H 5.093686 2.496113 4.182827 1.900721 3.199746 35 H 4.404567 3.018353 3.124583 2.317768 1.911104 36 H 8.146956 6.031643 7.988042 6.744294 8.131815 37 H 7.704935 6.133182 7.755831 7.002126 8.207446 38 H 1.095099 4.249033 2.157962 3.838174 2.849965 39 H 1.094774 3.286541 2.179077 2.958561 2.754516 40 H 4.260596 1.096110 3.023169 2.174818 2.894769 41 H 2.155576 3.126482 1.092860 3.300523 2.175940 42 H 3.087114 2.174385 2.811630 1.102662 2.184408 43 H 2.628104 3.355625 2.202184 2.200571 1.101110 44 H 3.282842 2.635940 3.260421 3.708089 4.227124 45 H 5.495574 4.608932 5.699872 5.585223 6.468082 26 27 28 29 30 26 C 0.000000 27 C 2.325508 0.000000 28 C 2.422777 2.374551 0.000000 29 C 2.790966 1.429766 1.361767 0.000000 30 H 6.354238 5.441513 4.069404 4.133110 0.000000 31 H 6.493300 5.868058 4.495607 4.691802 4.695456 32 H 10.876545 9.953990 8.519021 8.625532 4.590128 33 H 8.893717 8.600761 6.806280 7.320602 3.559815 34 H 2.654031 4.923208 4.301607 5.155504 8.137598 35 H 4.848987 6.978180 5.481114 6.716374 8.448896 36 H 3.792594 2.029821 4.400438 3.312772 6.962764 37 H 4.373312 2.064490 3.968262 2.630066 5.640974 38 H 6.255395 7.206137 5.065324 6.217440 6.517695 39 H 4.806284 5.563761 3.615160 4.650408 5.797667 40 H 2.670370 4.582970 3.190652 4.331324 6.302330 41 H 5.564331 6.869908 4.613500 5.956791 6.071355 42 H 3.133768 4.688332 3.397834 4.390225 6.967486 43 H 5.283982 6.939040 5.170692 6.390827 7.889252 44 H 3.375115 3.388642 1.080403 2.151954 3.404981 45 H 3.874078 2.214896 2.126620 1.083257 3.515603 31 32 33 34 35 31 H 0.000000 32 H 7.185179 0.000000 33 H 7.073745 3.514385 0.000000 34 H 7.581803 12.376657 10.040342 0.000000 35 H 8.023963 12.083847 9.386028 2.794221 0.000000 36 H 7.461537 11.334960 10.234608 6.258704 8.639135 37 H 6.392204 9.814518 9.071324 6.972161 9.015550 38 H 4.482300 9.109712 7.396882 5.730379 4.671471 39 H 3.517224 9.068383 7.522087 4.750351 4.628985 40 H 6.921509 10.428995 7.808855 2.433974 2.816856 41 H 5.898544 9.015689 6.469370 4.962142 3.364469 42 H 5.406720 10.909028 8.989696 2.402169 3.315074 43 H 6.231403 11.185538 9.025730 3.779382 2.522455 44 H 3.928490 7.671140 5.918118 4.838484 5.479523 45 H 4.284969 7.859260 6.938690 6.193956 7.601150 36 37 38 39 40 36 H 0.000000 37 H 1.731599 0.000000 38 H 9.168972 8.742747 0.000000 39 H 7.476550 7.087969 1.785554 0.000000 40 H 6.286527 6.549105 5.091549 4.326763 0.000000 41 H 8.866212 8.579871 2.458692 3.075256 3.534566 42 H 6.394337 6.593373 3.722431 2.476676 3.034924 43 H 8.753741 8.822805 2.568210 2.725252 3.943509 44 H 5.393668 4.748434 4.371288 3.124304 3.421166 45 H 3.711067 2.513913 6.536558 5.026267 5.249818 41 42 43 44 45 41 H 0.000000 42 H 3.859164 0.000000 43 H 2.775908 2.436663 0.000000 44 H 3.949121 3.603660 4.927975 0.000000 45 H 6.447293 5.208328 7.077607 2.501695 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.848472 0.193212 0.853664 2 15 0 -1.076058 -2.027002 1.501673 3 15 0 -4.670691 0.711696 -1.380158 4 8 0 -2.377463 -1.352302 0.756508 5 8 0 -4.288853 0.075489 0.062090 6 8 0 -0.081954 -2.096825 0.255862 7 8 0 -1.888121 0.956121 -0.161909 8 8 0 -0.435484 -0.818111 2.352946 9 8 0 -6.215288 1.046455 -1.217900 10 8 0 -4.593610 -0.557945 -2.356756 11 8 0 5.430165 -1.009622 -0.603855 12 8 0 4.102303 -2.861514 -1.915098 13 8 0 1.932085 -0.881177 -1.235765 14 8 0 -2.987594 0.716283 2.222050 15 8 0 -1.405291 -3.265034 2.223910 16 8 0 -3.828257 1.873147 -1.756867 17 8 0 5.068255 1.634226 -0.605452 18 7 0 2.329219 4.732027 1.352167 19 7 0 2.854082 1.104482 -0.385008 20 7 0 3.701187 3.213676 0.330165 21 6 0 1.287413 -2.521956 0.462324 22 6 0 3.142032 -0.183129 -1.054769 23 6 0 2.057719 -2.255951 -0.826653 24 6 0 4.080536 -1.117228 -0.250668 25 6 0 3.562179 -2.504724 -0.663899 26 6 0 3.944248 2.002081 -0.229458 27 6 0 2.484211 3.515025 0.764160 28 6 0 1.609298 1.423355 0.058516 29 6 0 1.371456 2.623808 0.655804 30 1 0 -2.375218 1.591458 -0.751065 31 1 0 -0.951724 -0.600485 3.149749 32 1 0 -6.770611 0.287053 -0.970885 33 1 0 -4.109737 -0.354696 -3.175155 34 1 0 5.597108 -0.035675 -0.628812 35 1 0 4.966623 -2.412006 -1.956672 36 1 0 3.103349 5.377723 1.281072 37 1 0 1.408314 5.110087 1.512721 38 1 0 1.302458 -3.593159 0.689347 39 1 0 1.712690 -1.968314 1.305622 40 1 0 3.602688 0.051769 -2.021245 41 1 0 1.648839 -2.868152 -1.634347 42 1 0 3.918141 -0.948200 0.826792 43 1 0 3.780549 -3.269211 0.097886 44 1 0 0.841029 0.680981 -0.102467 45 1 0 0.380694 2.869718 1.018246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1926152 0.0816918 0.0696643 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3845.0834997543 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28779242 A.U. after 12 cycles Convg = 0.6760D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004831105 RMS 0.000725417 Step number 28 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 4.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00402 0.00647 0.00885 0.01091 Eigenvalues --- 0.01287 0.01709 0.02111 0.02324 0.02575 Eigenvalues --- 0.02608 0.02649 0.02881 0.02903 0.03186 Eigenvalues --- 0.03245 0.03612 0.03764 0.03866 0.04459 Eigenvalues --- 0.04920 0.05051 0.05301 0.05393 0.05403 Eigenvalues --- 0.05456 0.05468 0.05528 0.05549 0.05734 Eigenvalues --- 0.05869 0.06018 0.06144 0.06495 0.06931 Eigenvalues --- 0.07508 0.07665 0.08091 0.09048 0.11692 Eigenvalues --- 0.11876 0.13412 0.13679 0.13898 0.14142 Eigenvalues --- 0.14587 0.14598 0.14826 0.15081 0.15216 Eigenvalues --- 0.15516 0.15905 0.15985 0.15998 0.16004 Eigenvalues --- 0.16005 0.16022 0.16107 0.16383 0.16801 Eigenvalues --- 0.16910 0.17208 0.17856 0.19038 0.20065 Eigenvalues --- 0.20857 0.21437 0.21599 0.21869 0.21962 Eigenvalues --- 0.22094 0.22452 0.22558 0.22796 0.24286 Eigenvalues --- 0.24668 0.24957 0.25017 0.25753 0.26237 Eigenvalues --- 0.27285 0.27537 0.29548 0.30860 0.31145 Eigenvalues --- 0.33776 0.33964 0.34252 0.34296 0.34388 Eigenvalues --- 0.34650 0.37788 0.39361 0.40117 0.41533 Eigenvalues --- 0.44154 0.46990 0.47709 0.48858 0.49621 Eigenvalues --- 0.51329 0.52001 0.52917 0.54440 0.57910 Eigenvalues --- 0.58984 0.60742 0.61066 0.61678 0.65570 Eigenvalues --- 0.67867 0.73001 0.76426 0.77027 0.77183 Eigenvalues --- 0.79501 0.86876 0.92144 0.92987 0.93331 Eigenvalues --- 0.94482 0.95936 0.97604 0.98452 0.99937 Eigenvalues --- 1.00159 1.00378 1.01735 1.352871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.857 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.32241 -0.32241 Cosine: 0.857 > 0.500 Length: 1.167 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.09675273 RMS(Int)= 0.00229958 Iteration 2 RMS(Cart)= 0.00481495 RMS(Int)= 0.00012794 Iteration 3 RMS(Cart)= 0.00002564 RMS(Int)= 0.00012777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012777 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05873 -0.00128 0.00231 0.00188 0.00419 3.06292 R2 3.11383 0.00025 0.00307 0.00510 0.00817 3.12200 R3 3.00917 0.00048 -0.00199 -0.00250 -0.00449 3.00468 R4 2.78081 0.00008 0.00026 0.00066 0.00092 2.78173 R5 3.10752 -0.00023 0.00274 0.00362 0.00636 3.11388 R6 3.01479 -0.00022 0.00144 0.00197 0.00341 3.01819 R7 3.04499 0.00094 -0.00201 -0.00171 -0.00372 3.04127 R8 2.77908 0.00027 -0.00002 0.00023 0.00020 2.77929 R9 3.06499 0.00014 -0.00185 -0.00286 -0.00470 3.06029 R10 3.00233 0.00180 -0.00139 0.00014 -0.00125 3.00108 R11 3.03045 0.00131 -0.00133 -0.00027 -0.00159 3.02885 R12 2.80328 -0.00026 0.00113 0.00160 0.00273 2.80601 R13 2.73752 -0.00026 -0.00005 -0.00062 -0.00066 2.73685 R14 1.87837 0.00022 0.00266 0.00499 0.00765 1.88603 R15 1.84068 0.00046 0.00025 0.00170 0.00195 1.84263 R16 1.83808 0.00024 0.00012 0.00102 0.00114 1.83922 R17 1.83724 0.00031 0.00015 0.00131 0.00146 1.83870 R18 2.64414 0.00286 -0.00170 0.00279 0.00109 2.64523 R19 1.86793 0.00020 0.00044 -0.00013 0.00030 1.86823 R20 2.66212 0.00138 0.00131 0.00383 0.00514 2.66726 R21 1.84269 0.00212 0.00022 0.00250 0.00272 1.84541 R22 2.66177 0.00075 -0.00002 0.00139 0.00135 2.66312 R23 2.72092 0.00030 -0.00001 0.00124 0.00110 2.72202 R24 2.34515 -0.00113 0.00074 0.00057 0.00130 2.34645 R25 2.57091 -0.00044 0.00029 0.00047 0.00076 2.57167 R26 1.90970 -0.00016 0.00016 0.00044 0.00059 1.91030 R27 1.90551 -0.00019 0.00016 0.00034 0.00049 1.90600 R28 2.79618 0.00245 -0.00032 -0.00099 -0.00131 2.79487 R29 2.68470 0.00169 -0.00134 0.00174 0.00042 2.68512 R30 2.56883 0.00120 0.00031 0.00107 0.00140 2.57023 R31 2.56350 -0.00088 0.00073 0.00054 0.00127 2.56477 R32 2.50714 -0.00021 0.00004 -0.00023 -0.00021 2.50694 R33 2.88181 -0.00045 0.00001 0.00164 0.00164 2.88345 R34 2.06944 -0.00000 0.00014 0.00034 0.00048 2.06992 R35 2.06882 0.00020 -0.00005 0.00041 0.00036 2.06918 R36 2.92750 0.00183 -0.00059 0.00198 0.00152 2.92901 R37 2.07135 -0.00024 -0.00031 -0.00179 -0.00210 2.06925 R38 2.89799 0.00015 -0.00138 -0.00292 -0.00437 2.89362 R39 2.06521 0.00039 -0.00030 0.00021 -0.00009 2.06512 R40 2.90588 0.00175 -0.00166 0.00204 0.00046 2.90634 R41 2.08373 -0.00058 0.00062 -0.00066 -0.00004 2.08369 R42 2.08080 0.00012 0.00024 0.00042 0.00067 2.08146 R43 2.70187 0.00008 0.00027 0.00189 0.00215 2.70402 R44 2.57337 -0.00034 0.00009 -0.00157 -0.00148 2.57189 R45 2.04167 0.00072 0.00022 0.00228 0.00250 2.04417 R46 2.04706 -0.00016 0.00018 0.00043 0.00061 2.04767 A1 1.72877 -0.00037 -0.00175 -0.00508 -0.00687 1.72190 A2 1.81696 -0.00052 0.00374 0.00203 0.00578 1.82274 A3 2.00725 -0.00036 -0.00059 -0.00590 -0.00651 2.00074 A4 1.82868 0.00154 -0.00054 0.01174 0.01120 1.83988 A5 1.97085 -0.00073 -0.00013 -0.00338 -0.00356 1.96729 A6 2.07120 0.00045 -0.00073 0.00100 0.00027 2.07147 A7 1.72869 0.00018 -0.00224 -0.00201 -0.00425 1.72444 A8 1.81955 0.00063 -0.00064 0.00106 0.00040 1.81994 A9 1.97227 -0.00053 0.00233 0.00117 0.00348 1.97575 A10 1.76977 -0.00072 -0.00049 -0.00300 -0.00350 1.76627 A11 2.07849 0.00021 -0.00107 -0.00099 -0.00205 2.07643 A12 2.05006 0.00027 0.00143 0.00304 0.00446 2.05452 A13 1.79334 -0.00025 0.00246 0.00286 0.00531 1.79866 A14 1.79225 -0.00029 -0.00007 -0.00174 -0.00182 1.79044 A15 1.98147 0.00115 -0.00136 0.00576 0.00440 1.98588 A16 1.85016 0.00017 0.00072 0.00042 0.00113 1.85129 A17 1.99662 -0.00081 -0.00089 -0.00646 -0.00736 1.98926 A18 2.02409 0.00002 -0.00038 -0.00022 -0.00061 2.02348 A19 2.20789 0.00128 -0.00820 -0.00612 -0.01433 2.19356 A20 2.22049 0.00483 0.00148 0.02730 0.02878 2.24927 A21 2.08355 0.00092 -0.00142 0.00304 0.00162 2.08517 A22 1.97002 0.00099 0.00153 0.00890 0.01043 1.98045 A23 1.97045 -0.00023 0.00171 0.00131 0.00302 1.97346 A24 2.00037 -0.00014 0.00151 0.00135 0.00286 2.00323 A25 1.95093 -0.00014 0.00141 0.00147 0.00288 1.95381 A26 1.81837 0.00295 -0.00252 0.00281 0.00029 1.81866 A27 1.83482 -0.00098 0.00319 -0.00570 -0.00251 1.83230 A28 1.94091 0.00028 -0.00009 -0.00200 -0.00339 1.93752 A29 2.04192 -0.00001 0.00039 0.00049 0.00086 2.04278 A30 2.10395 0.00009 0.00030 0.00063 0.00091 2.10486 A31 2.06150 -0.00005 0.00079 0.00076 0.00153 2.06303 A32 2.03759 0.00131 -0.00143 -0.00417 -0.00569 2.03190 A33 2.12941 -0.00022 0.00141 0.00297 0.00429 2.13370 A34 2.11618 -0.00109 0.00028 0.00114 0.00139 2.11756 A35 2.09690 -0.00002 -0.00027 -0.00225 -0.00251 2.09440 A36 1.88160 -0.00044 -0.00266 -0.00386 -0.00652 1.87509 A37 1.90668 -0.00000 0.00293 0.00004 0.00299 1.90966 A38 1.90559 0.00002 -0.00197 -0.00375 -0.00571 1.89988 A39 1.91655 0.00047 -0.00023 0.00303 0.00280 1.91935 A40 1.94620 0.00005 0.00160 0.00419 0.00577 1.95197 A41 1.90673 -0.00010 0.00034 0.00019 0.00052 1.90725 A42 1.89890 -0.00021 0.00145 0.00204 0.00372 1.90263 A43 1.86322 -0.00046 0.00023 0.00442 0.00421 1.86743 A44 1.93255 -0.00016 -0.00044 -0.00207 -0.00245 1.93010 A45 1.99068 0.00097 -0.00150 -0.00592 -0.00726 1.98341 A46 1.86963 -0.00018 0.00013 -0.00389 -0.00384 1.86580 A47 1.90952 0.00002 0.00012 0.00538 0.00556 1.91508 A48 1.94189 -0.00136 0.00187 -0.00182 0.00025 1.94214 A49 1.84486 0.00068 -0.00346 -0.00135 -0.00537 1.83949 A50 1.86735 0.00030 -0.00210 -0.00265 -0.00457 1.86278 A51 1.95793 0.00086 -0.00099 0.00105 0.00028 1.95821 A52 1.91557 -0.00007 0.00003 -0.00321 -0.00335 1.91222 A53 1.93329 -0.00043 0.00455 0.00798 0.01264 1.94592 A54 1.98991 0.00085 -0.00083 -0.00076 -0.00146 1.98846 A55 1.90361 -0.00049 0.00125 0.00774 0.00915 1.91276 A56 1.95726 0.00012 0.00005 -0.00748 -0.00752 1.94974 A57 1.77252 0.00021 -0.00058 0.00089 -0.00006 1.77246 A58 1.90238 -0.00062 -0.00083 0.00126 0.00046 1.90284 A59 1.92971 -0.00008 0.00099 -0.00073 0.00031 1.93002 A60 1.89965 0.00077 -0.00125 0.00217 0.00102 1.90068 A61 1.91554 -0.00017 -0.00055 -0.00158 -0.00202 1.91353 A62 1.94184 -0.00041 0.00143 -0.00177 -0.00045 1.94139 A63 1.78528 -0.00033 -0.00197 -0.00007 -0.00256 1.78272 A64 1.96125 -0.00004 0.00129 0.00103 0.00252 1.96377 A65 1.95378 0.00021 0.00071 0.00039 0.00129 1.95507 A66 2.06526 -0.00021 -0.00022 -0.00164 -0.00193 2.06333 A67 2.15558 -0.00037 0.00016 0.00081 0.00091 2.15649 A68 2.06232 0.00059 0.00007 0.00076 0.00081 2.06314 A69 2.03652 0.00016 0.00002 0.00046 0.00048 2.03700 A70 2.09635 -0.00027 -0.00007 -0.00224 -0.00231 2.09404 A71 2.15020 0.00010 0.00006 0.00177 0.00182 2.15202 A72 2.10578 0.00007 -0.00010 -0.00169 -0.00178 2.10400 A73 2.02791 -0.00012 0.00096 0.00115 0.00209 2.03000 A74 2.14944 0.00004 -0.00086 0.00051 -0.00037 2.14907 A75 2.03398 0.00033 -0.00015 0.00068 0.00052 2.03450 A76 2.14714 -0.00054 0.00111 -0.00038 0.00073 2.14788 A77 2.10205 0.00020 -0.00095 -0.00030 -0.00125 2.10080 D1 -3.00651 0.00104 0.01394 0.02740 0.04130 -2.96520 D2 1.39458 -0.00035 0.01413 0.01605 0.03018 1.42475 D3 -0.90113 -0.00024 0.01239 0.01741 0.02983 -0.87130 D4 -1.95467 -0.00020 -0.00031 0.00369 0.00341 -1.95127 D5 -0.08211 -0.00049 0.00296 0.00711 0.01006 -0.07204 D6 2.19661 0.00078 0.00149 0.01521 0.01668 2.21329 D7 2.34166 -0.00045 -0.03926 -0.07212 -0.11136 2.23030 D8 0.53465 -0.00038 -0.03843 -0.07107 -0.10951 0.42514 D9 -1.68378 -0.00108 -0.03723 -0.07761 -0.11485 -1.79863 D10 -1.79495 -0.00063 -0.01464 -0.04043 -0.05507 -1.85002 D11 0.02538 -0.00119 -0.01599 -0.04397 -0.05996 -0.03458 D12 2.27093 -0.00073 -0.01311 -0.03853 -0.05163 2.21930 D13 3.03812 0.00024 0.00099 -0.00478 -0.00378 3.03434 D14 1.17684 -0.00031 0.00236 -0.00468 -0.00233 1.17451 D15 -1.10218 -0.00018 0.00165 -0.00537 -0.00372 -1.10590 D16 1.30305 -0.00039 -0.00690 -0.02081 -0.02770 1.27535 D17 3.09229 -0.00025 -0.00960 -0.02358 -0.03318 3.05911 D18 -0.89433 -0.00040 -0.01042 -0.02532 -0.03575 -0.93008 D19 -2.56768 0.00046 0.02419 0.04823 0.07242 -2.49526 D20 1.79700 0.00045 0.02266 0.04742 0.07009 1.86708 D21 -0.40194 -0.00005 0.02400 0.04549 0.06950 -0.33244 D22 -0.98588 0.00038 -0.00493 -0.00521 -0.01015 -0.99603 D23 0.88877 0.00003 -0.00387 -0.00591 -0.00977 0.87900 D24 -3.14157 -0.00040 -0.00444 -0.01062 -0.01505 3.12657 D25 -2.34265 -0.00047 -0.00287 -0.00738 -0.01025 -2.35291 D26 2.06510 -0.00014 -0.00575 -0.00999 -0.01574 2.04935 D27 -0.17158 0.00079 -0.00488 -0.00152 -0.00640 -0.17797 D28 -2.96768 -0.00022 -0.03979 -0.07744 -0.11725 -3.08493 D29 1.23357 -0.00052 -0.03964 -0.07886 -0.11850 1.11507 D30 -0.85063 -0.00041 -0.04064 -0.07689 -0.11750 -0.96813 D31 0.81930 -0.00072 0.00019 -0.00670 -0.00637 0.81293 D32 2.78648 -0.00030 -0.00021 -0.00117 -0.00150 2.78498 D33 -1.35321 -0.00066 0.00195 -0.00167 0.00027 -1.35294 D34 2.45393 0.00064 0.00028 0.00729 0.00733 2.46126 D35 0.51326 0.00071 0.00353 0.00705 0.01083 0.52409 D36 -1.65888 0.00085 0.00201 0.00893 0.01094 -1.64794 D37 -2.32249 -0.00048 0.02061 0.04240 0.06300 -2.25949 D38 -0.16669 0.00030 0.01979 0.03913 0.05897 -0.10773 D39 1.91040 -0.00004 0.01983 0.04711 0.06684 1.97725 D40 1.89961 0.00062 -0.02724 -0.03718 -0.06437 1.83524 D41 -0.23004 -0.00008 -0.02492 -0.03655 -0.06146 -0.29150 D42 -2.29134 -0.00006 -0.02742 -0.04379 -0.07114 -2.36248 D43 0.17224 0.00006 -0.00206 -0.00111 -0.00317 0.16907 D44 -2.98531 -0.00011 -0.00162 -0.00208 -0.00371 -2.98902 D45 2.89782 0.00015 0.00194 0.00396 0.00590 2.90372 D46 -0.25973 -0.00002 0.00238 0.00298 0.00537 -0.25436 D47 -3.04358 0.00034 0.00408 0.03877 0.04269 -3.00088 D48 1.16193 0.00044 0.00373 0.03551 0.03940 1.20133 D49 -0.95372 -0.00007 0.00443 0.03521 0.03964 -0.91409 D50 0.09390 -0.00022 0.01644 0.02450 0.04078 0.13468 D51 -1.98378 -0.00012 0.01609 0.02125 0.03750 -1.94629 D52 2.18375 -0.00063 0.01679 0.02094 0.03773 2.22148 D53 -0.05401 0.00016 0.00115 -0.01297 -0.01183 -0.06584 D54 3.09429 -0.00080 0.00697 -0.00325 0.00369 3.09798 D55 3.09167 0.00071 -0.01114 0.00117 -0.00995 3.08172 D56 -0.04322 -0.00024 -0.00533 0.01090 0.00557 -0.03764 D57 -3.12655 0.00065 -0.00844 0.00915 0.00070 -3.12585 D58 0.00375 0.00046 -0.00930 0.00533 -0.00398 -0.00023 D59 0.01074 0.00007 0.00444 -0.00576 -0.00131 0.00943 D60 3.14104 -0.00012 0.00358 -0.00958 -0.00600 3.13504 D61 -3.08795 -0.00078 0.00888 0.00049 0.00938 -3.07858 D62 0.04656 0.00023 0.00274 -0.00979 -0.00705 0.03951 D63 3.10558 -0.00022 0.00107 0.00278 0.00385 3.10943 D64 -0.01952 -0.00003 0.00062 0.00382 0.00445 -0.01507 D65 0.95281 -0.00046 -0.00479 -0.00211 -0.00667 0.94614 D66 3.01547 0.00005 -0.00856 -0.00435 -0.01311 3.00236 D67 -1.11059 0.00005 -0.00337 0.00433 0.00094 -1.10965 D68 3.02845 -0.00046 -0.00295 -0.00261 -0.00534 3.02311 D69 -1.19207 0.00005 -0.00672 -0.00485 -0.01178 -1.20385 D70 0.96505 0.00005 -0.00153 0.00383 0.00227 0.96732 D71 -1.13875 -0.00023 -0.00162 0.00246 0.00109 -1.13766 D72 0.92392 0.00028 -0.00539 0.00022 -0.00535 0.91857 D73 3.08104 0.00028 -0.00020 0.00890 0.00869 3.08973 D74 2.53159 -0.00065 -0.00557 -0.01665 -0.02230 2.50929 D75 0.48710 -0.00058 -0.00631 -0.02602 -0.03246 0.45464 D76 -1.55000 -0.00034 -0.00681 -0.02614 -0.03297 -1.58297 D77 -1.65379 -0.00063 -0.00450 -0.01464 -0.01916 -1.67295 D78 2.58491 -0.00057 -0.00524 -0.02401 -0.02933 2.55558 D79 0.54780 -0.00033 -0.00574 -0.02413 -0.02984 0.51797 D80 0.43959 -0.00020 -0.00525 -0.01969 -0.02492 0.41467 D81 -1.60490 -0.00014 -0.00599 -0.02906 -0.03508 -1.63998 D82 2.64118 0.00010 -0.00648 -0.02918 -0.03559 2.60559 D83 -1.49995 -0.00030 0.02175 0.01935 0.04117 -1.45878 D84 0.52623 -0.00034 0.01964 0.01841 0.03806 0.56429 D85 2.62437 -0.00031 0.01994 0.01935 0.03928 2.66365 D86 2.66392 0.00043 0.02229 0.02185 0.04418 2.70810 D87 -1.59309 0.00039 0.02018 0.02091 0.04107 -1.55201 D88 0.50506 0.00042 0.02048 0.02184 0.04229 0.54735 D89 0.51675 0.00021 0.01964 0.01941 0.03900 0.55574 D90 2.54293 0.00018 0.01753 0.01847 0.03588 2.57881 D91 -1.64212 0.00021 0.01783 0.01940 0.03711 -1.60501 D92 -0.69192 0.00036 -0.01036 0.00322 -0.00716 -0.69908 D93 -2.70657 -0.00028 -0.00771 0.00143 -0.00622 -2.71279 D94 1.47328 -0.00014 -0.00842 0.00006 -0.00830 1.46498 D95 1.41428 0.00123 -0.01107 0.00624 -0.00478 1.40950 D96 -0.60037 0.00059 -0.00842 0.00445 -0.00384 -0.60421 D97 -2.70371 0.00073 -0.00913 0.00308 -0.00592 -2.70963 D98 -2.85183 0.00059 -0.01192 0.00784 -0.00415 -2.85598 D99 1.41670 -0.00005 -0.00927 0.00606 -0.00321 1.41349 D100 -0.68663 0.00009 -0.00998 0.00468 -0.00530 -0.69192 D101 -3.13792 0.00005 -0.00203 0.00260 0.00057 -3.13735 D102 0.00830 0.00022 -0.00289 0.00373 0.00084 0.00914 D103 -0.01336 -0.00014 -0.00157 0.00154 -0.00003 -0.01339 D104 3.13286 0.00004 -0.00243 0.00268 0.00024 3.13310 D105 0.01687 0.00010 -0.00101 -0.00045 -0.00147 0.01540 D106 -3.12922 -0.00007 -0.00017 -0.00155 -0.00173 -3.13094 D107 -3.11261 0.00030 -0.00010 0.00364 0.00353 -3.10908 D108 0.02448 0.00013 0.00074 0.00254 0.00327 0.02776 Item Value Threshold Converged? Maximum Force 0.004831 0.002500 NO RMS Force 0.000725 0.001667 YES Maximum Displacement 0.373464 0.010000 NO RMS Displacement 0.095437 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.908257 0.000000 3 P 2.951313 5.380431 0.000000 4 O 1.620826 1.647794 3.760304 0.000000 5 O 1.652093 4.095833 1.619436 2.482470 0.000000 6 O 3.663604 1.597160 5.686732 2.464077 4.762216 7 O 1.590008 3.526050 3.104718 2.537729 2.579577 8 O 3.000311 1.609372 5.861753 2.571598 4.560314 9 O 4.039200 6.587525 1.588102 4.950371 2.511287 10 O 3.782770 5.493670 1.602800 3.943356 2.514480 11 O 8.537193 6.930888 10.331999 7.921958 9.823897 12 O 8.160625 6.267806 9.612376 7.170714 9.166799 13 O 5.443618 4.269300 6.893530 4.785554 6.494245 14 O 1.472027 3.389270 3.995325 2.604406 2.602816 15 O 3.971907 1.470735 6.283326 2.605354 4.894530 16 O 3.285165 5.793148 1.484878 4.330244 2.601322 17 O 8.183678 7.458681 9.771570 8.083539 9.470573 18 N 6.789706 7.500588 8.312215 7.579701 8.036318 19 N 5.919478 5.348077 7.575172 5.826135 7.199301 20 N 7.183318 7.155331 8.781661 7.519381 8.493474 21 C 4.981618 2.631447 7.093220 3.858422 6.186431 22 C 6.365849 5.281412 7.923314 5.906843 7.545071 23 C 5.808147 3.916299 7.482688 4.795472 6.871631 24 C 7.183177 5.538035 9.064951 6.529213 8.480552 25 C 7.178360 5.151753 8.964407 6.215345 8.339109 26 C 7.101949 6.652448 8.720303 7.153307 8.403794 27 C 6.206496 6.571183 7.823216 6.760919 7.508116 28 C 4.680637 4.549220 6.429796 4.811023 5.995982 29 C 4.804967 5.249682 6.527489 5.339800 6.127834 30 H 2.188221 4.453161 2.565711 3.283657 2.570438 31 H 3.022622 2.184206 5.969889 2.875771 4.546392 32 H 4.330020 6.652787 2.182855 5.030841 2.707771 33 H 4.327558 5.910093 2.163637 4.456587 3.271421 34 H 8.614679 7.296355 10.352356 8.178129 9.917471 35 H 8.781778 6.984738 10.262779 7.900610 9.849996 36 H 7.792902 8.443626 9.232756 8.562842 9.018065 37 H 6.396642 7.467354 7.798672 7.372142 7.556161 38 H 5.606501 2.913213 7.720398 4.291225 6.724124 39 H 5.065761 2.840977 7.453146 4.183259 6.464037 40 H 7.150349 6.239146 8.400092 6.732648 8.205619 41 H 6.056157 4.204827 7.403899 4.901620 6.897081 42 H 6.882170 5.173724 9.045980 6.296893 8.308014 43 H 7.564345 5.221641 9.554769 6.494440 8.777438 44 H 3.862295 3.619007 5.652211 3.809286 5.143709 45 H 4.092233 5.033551 5.830761 4.900272 5.388583 6 7 8 9 10 6 O 0.000000 7 O 3.632108 0.000000 8 O 2.477807 3.382386 0.000000 9 O 7.106931 4.468662 7.028322 0.000000 10 O 5.566785 3.929284 6.351675 2.549577 0.000000 11 O 5.654807 7.656751 6.644071 11.888583 10.291673 12 O 4.778094 7.476205 6.618180 11.177740 9.182039 13 O 2.775653 4.554094 4.441717 8.468948 6.744722 14 O 4.501289 2.634763 2.958025 4.699381 5.044204 15 O 2.643772 4.881577 2.637193 7.314838 6.242577 16 O 5.860860 2.720553 5.987955 2.577486 2.618347 17 O 6.345074 6.979345 6.798410 11.263400 10.047163 18 N 7.175502 5.611803 6.288993 9.422316 9.280020 19 N 4.289656 4.745933 4.770995 9.075867 7.874994 20 N 6.404021 5.917633 6.175787 10.131918 9.399392 21 C 1.448281 4.807902 3.069511 8.536071 6.954256 22 C 3.925264 5.332246 5.086414 9.486759 7.931265 23 C 2.397913 5.278637 4.348882 9.018400 7.191475 24 C 4.271670 6.386402 5.297450 10.609434 9.045086 25 C 3.773879 6.593213 5.340352 10.506892 8.707535 26 C 5.670666 5.869582 5.891712 10.175617 9.119855 27 C 6.050938 4.964151 5.491309 9.089195 8.605672 28 C 3.768660 3.484589 3.855071 7.880264 6.903991 29 C 4.800687 3.576702 4.262247 7.836496 7.285421 30 H 4.482902 0.998042 4.375691 3.906394 3.549003 31 H 3.370273 3.702243 0.975076 6.962792 6.614378 32 H 7.285254 5.022615 7.233804 0.973274 2.714526 33 H 5.726154 4.130431 6.746809 3.193880 0.972998 34 H 6.061802 7.606455 6.853935 11.896857 10.421138 35 H 5.516249 7.992009 7.161156 11.840858 9.910003 36 H 8.047168 6.582904 7.229909 10.333448 10.182878 37 H 7.303875 5.273922 6.249208 8.793638 8.892963 38 H 2.086146 5.666034 3.590502 9.100200 7.463386 39 H 2.078815 4.852151 2.672740 8.865935 7.532347 40 H 4.810151 5.996281 6.126591 9.974039 8.322578 41 H 2.666870 5.602532 4.971866 8.926679 6.882357 42 H 4.158970 6.202971 4.681427 10.539255 9.175831 43 H 4.048299 7.172650 5.408937 11.054823 9.304317 44 H 2.794331 2.772602 3.198117 7.144095 6.011080 45 H 4.877958 2.943863 3.993578 7.030972 6.768559 11 12 13 14 15 11 O 0.000000 12 O 2.642244 0.000000 13 O 3.554531 2.986316 0.000000 14 O 9.134231 9.039852 6.388188 0.000000 15 O 7.750516 6.869899 5.375292 4.223431 0.000000 16 O 9.816093 9.370179 6.516044 4.294323 6.935437 17 O 2.696014 4.799829 4.060481 8.693542 8.618130 18 N 6.814482 8.450274 6.199781 6.769299 8.842075 19 N 3.342884 4.426031 2.351893 6.523844 6.624147 20 N 4.670100 6.496134 4.729851 7.474446 8.463290 21 C 4.515281 3.712407 2.449115 5.642869 3.305089 22 C 2.474255 2.969862 1.409263 7.141717 6.400816 23 C 3.605169 2.395222 1.440430 6.677879 4.692035 24 C 1.399797 2.411759 2.380206 7.795543 6.404552 25 C 2.401805 1.411454 2.364445 7.915165 5.783163 26 C 3.396067 5.158929 3.654911 7.568866 7.905420 27 C 5.570781 7.098050 4.866694 6.392871 7.928794 28 C 4.571065 5.318680 2.675306 5.239560 5.936159 29 C 5.584267 6.629046 4.032845 5.095825 6.650240 30 H 8.275986 8.077226 5.127013 3.209045 5.766748 31 H 7.510443 7.573027 5.401424 2.517609 2.874334 32 H 12.334750 11.485118 8.884023 4.927776 7.194868 33 H 10.039328 8.897394 6.507242 5.672710 6.760643 34 H 0.988625 3.456286 3.806089 9.176838 8.241940 35 H 2.016130 0.976548 3.451733 9.609738 7.648864 36 H 7.064294 8.898131 6.851518 7.775880 9.775574 37 H 7.621810 9.076891 6.618690 6.287908 8.814890 38 H 5.028166 3.927497 3.387478 6.200070 3.069131 39 H 4.251088 4.116981 2.778634 5.487132 3.586717 40 H 2.544070 2.982745 2.066458 8.018291 7.361283 41 H 4.363642 2.493336 2.043357 7.073573 4.834838 42 H 2.077797 3.350489 2.885438 7.300861 6.010181 43 H 2.890539 2.081229 3.305683 8.172789 5.605614 44 H 4.906239 5.119898 2.237740 4.601274 5.034373 45 H 6.559984 7.414673 4.656843 4.246858 6.433583 16 17 18 19 20 16 O 0.000000 17 O 8.919566 0.000000 18 N 7.227510 4.577207 0.000000 19 N 6.838224 2.286773 4.055220 0.000000 20 N 7.785393 2.290622 2.287986 2.384145 0.000000 21 C 7.151729 5.670018 7.262351 3.956552 6.133933 22 C 7.357738 2.677224 5.530869 1.478979 3.708264 23 C 7.361854 4.920564 7.287543 3.456808 5.805554 24 C 8.637276 2.961552 6.302872 2.535407 4.387741 25 C 8.755660 4.420963 7.593110 3.676383 5.802351 26 C 7.843073 1.241690 3.544553 1.420905 1.357217 27 C 6.816811 3.477180 1.360869 2.694566 1.326615 28 C 5.701657 3.529443 3.624570 1.360106 2.770170 29 C 5.642402 4.029647 2.417752 2.363040 2.427317 30 H 1.821222 7.401819 5.790866 5.245470 6.243564 31 H 6.176740 7.555013 6.560164 5.569776 6.735904 32 H 3.431625 11.884863 10.183899 9.655941 10.834589 33 H 2.658617 9.736009 9.181724 7.652356 9.179854 34 H 9.706159 1.782094 6.121135 2.988435 3.899711 35 H 9.907993 4.295846 8.314116 4.399847 6.223104 36 H 8.092128 4.634500 1.010886 4.594516 2.439740 37 H 6.697959 5.476485 1.008612 4.660995 3.203367 38 H 7.942752 6.535788 8.283103 4.985077 7.137283 39 H 7.402968 5.209072 6.581128 3.580137 5.516590 40 H 7.738372 2.540102 5.898486 2.080408 3.922794 41 H 7.399288 5.766137 8.169241 4.329076 6.709251 42 H 8.650088 3.181992 5.894589 2.594331 4.186205 43 H 9.459379 5.140130 8.201705 4.483423 6.483168 44 H 5.107193 4.364995 4.554610 2.079485 3.849491 45 H 4.966933 5.112853 2.715639 3.346132 3.410682 21 22 23 24 25 21 C 0.000000 22 C 3.313195 0.000000 23 C 1.525858 2.348738 0.000000 24 C 3.176094 1.549967 2.387625 0.000000 25 C 2.537385 2.392221 1.531236 1.537971 0.000000 26 C 5.220223 2.465041 4.680848 3.130225 4.547217 27 C 6.048056 4.171004 5.966117 4.993393 6.260988 28 C 3.859262 2.486805 3.767394 3.539105 4.414906 29 C 5.021978 3.733880 5.101037 4.688348 5.699500 30 H 5.670432 5.873691 5.983077 7.064861 7.304830 31 H 3.996599 6.002513 5.316913 6.191815 6.275317 32 H 8.732100 9.978760 9.296473 11.022304 10.806626 33 H 7.036016 7.659858 7.065197 8.862027 8.546720 34 H 5.059392 2.493325 4.182039 1.901533 3.205905 35 H 4.407414 3.020206 3.127075 2.319012 1.912735 36 H 8.035623 6.030782 7.957387 6.741356 8.120944 37 H 7.573469 6.131841 7.711869 6.987744 8.180646 38 H 1.095354 4.224651 2.160952 3.813991 2.857507 39 H 1.094965 3.236070 2.184093 2.918667 2.757244 40 H 4.250235 1.094999 3.047687 2.178789 2.917171 41 H 2.153864 3.145513 1.092814 3.311553 2.182918 42 H 3.044818 2.175416 2.806145 1.102640 2.184835 43 H 2.640938 3.358407 2.202185 2.201978 1.101463 44 H 3.154847 2.643803 3.209535 3.686623 4.188017 45 H 5.356666 4.610492 5.648758 5.562410 6.429255 26 27 28 29 30 26 C 0.000000 27 C 2.324317 0.000000 28 C 2.424555 2.375251 0.000000 29 C 2.790991 1.430906 1.360984 0.000000 30 H 6.283326 5.258329 4.017859 3.973213 0.000000 31 H 6.602038 5.935383 4.572449 4.746463 4.646311 32 H 10.816182 9.806139 8.471532 8.505381 4.599556 33 H 8.860559 8.467617 6.779900 7.212264 3.652480 34 H 2.674680 4.932326 4.303907 5.158639 8.161621 35 H 4.869613 6.987209 5.477560 6.715039 8.570318 36 H 3.794614 2.030956 4.402234 3.313847 6.721277 37 H 4.373629 2.065591 3.966981 2.628991 5.361120 38 H 6.191414 7.085927 4.943229 6.079014 6.542760 39 H 4.709197 5.420953 3.470163 4.495059 5.766928 40 H 2.644205 4.573337 3.201094 4.334606 6.402855 41 H 5.569460 6.848609 4.582578 5.921918 6.226403 42 H 3.134048 4.661742 3.363330 4.353314 6.966045 43 H 5.289649 6.914671 5.132724 6.350667 7.964682 44 H 3.378620 3.390501 1.081729 2.152156 3.424559 45 H 3.874450 2.216638 2.125438 1.083582 3.300084 31 32 33 34 35 31 H 0.000000 32 H 7.123640 0.000000 33 H 7.114634 3.507592 0.000000 34 H 7.687365 12.410323 10.138254 0.000000 35 H 8.104584 12.201032 9.590965 2.807517 0.000000 36 H 7.513875 11.118697 10.036460 6.276176 8.659177 37 H 6.410369 9.573176 8.845213 6.981789 9.023308 38 H 4.406512 9.191452 7.604462 5.707752 4.694111 39 H 3.560329 9.113079 7.651158 4.696400 4.624084 40 H 7.043155 10.506160 7.931285 2.418745 2.841238 41 H 5.920589 9.144718 6.708172 4.986534 3.393184 42 H 5.501198 10.938735 9.096638 2.397310 3.316108 43 H 6.281363 11.286990 9.232289 3.784900 2.519639 44 H 3.996126 7.664631 5.936797 4.838529 5.468397 45 H 4.305678 7.707082 6.794785 6.194648 7.594742 36 37 38 39 40 36 H 0.000000 37 H 1.732886 0.000000 38 H 9.049562 8.594737 0.000000 39 H 7.336879 6.929891 1.786249 0.000000 40 H 6.274272 6.545606 5.099627 4.290146 0.000000 41 H 8.850523 8.545998 2.459910 3.077277 3.595142 42 H 6.374960 6.559417 3.676843 2.424100 3.031565 43 H 8.738182 8.786434 2.582677 2.753489 3.963475 44 H 5.395985 4.746918 4.238902 2.982812 3.444463 45 H 3.711603 2.511922 6.378371 4.864333 5.258513 41 42 43 44 45 41 H 0.000000 42 H 3.859443 0.000000 43 H 2.771032 2.440013 0.000000 44 H 3.904969 3.568512 4.879628 0.000000 45 H 6.401043 5.166248 7.026558 2.500320 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.865770 0.081350 0.874554 2 15 0 -1.035461 -2.120894 1.382541 3 15 0 -4.673791 0.737042 -1.364056 4 8 0 -2.314900 -1.420837 0.615610 5 8 0 -4.271046 -0.016869 0.011440 6 8 0 0.026303 -2.061201 0.190898 7 8 0 -1.904649 1.009961 0.013129 8 8 0 -0.477301 -0.967751 2.356603 9 8 0 -6.216256 1.055402 -1.160293 10 8 0 -4.603646 -0.445384 -2.443833 11 8 0 5.501890 -0.851528 -0.538124 12 8 0 4.267567 -2.750653 -1.898722 13 8 0 2.031564 -0.861623 -1.307164 14 8 0 -3.090322 0.417027 2.290097 15 8 0 -1.361325 -3.423915 1.981716 16 8 0 -3.844213 1.933412 -1.656222 17 8 0 5.006452 1.798498 -0.557964 18 7 0 2.077501 4.703064 1.425861 19 7 0 2.824314 1.142367 -0.365371 20 7 0 3.544793 3.285968 0.389632 21 6 0 1.396832 -2.459391 0.437089 22 6 0 3.197799 -0.112033 -1.054116 23 6 0 2.180849 -2.219309 -0.849737 24 6 0 4.147032 -1.016248 -0.227226 25 6 0 3.686473 -2.419677 -0.655747 26 6 0 3.859097 2.100503 -0.191680 27 6 0 2.309251 3.507232 0.819031 28 6 0 1.559731 1.379455 0.075660 29 6 0 1.249917 2.554100 0.689259 30 1 0 -2.393320 1.629193 -0.598295 31 1 0 -1.054038 -0.805057 3.125809 32 1 0 -6.773087 0.277525 -0.981103 33 1 0 -4.139220 -0.171189 -3.253679 34 1 0 5.629078 0.128709 -0.556530 35 1 0 5.121204 -2.276565 -1.912578 36 1 0 2.812902 5.394747 1.374374 37 1 0 1.134596 5.021169 1.590294 38 1 0 1.425566 -3.522367 0.699877 39 1 0 1.792218 -1.870052 1.270935 40 1 0 3.683691 0.172863 -1.993139 41 1 0 1.790046 -2.862875 -1.641784 42 1 0 3.952308 -0.855275 0.846080 43 1 0 3.915917 -3.180398 0.107063 44 1 0 0.834545 0.597315 -0.104613 45 1 0 0.243832 2.735886 1.048282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1934069 0.0817835 0.0694079 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3843.9492071319 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28811020 A.U. after 12 cycles Convg = 0.6043D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007977007 RMS 0.001109817 Step number 29 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.58D-01 RLast= 4.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00415 0.00650 0.00891 0.01092 Eigenvalues --- 0.01235 0.01651 0.01820 0.02325 0.02566 Eigenvalues --- 0.02603 0.02649 0.02880 0.02894 0.03184 Eigenvalues --- 0.03243 0.03545 0.03742 0.03853 0.04435 Eigenvalues --- 0.04924 0.05047 0.05309 0.05312 0.05416 Eigenvalues --- 0.05457 0.05468 0.05531 0.05554 0.05703 Eigenvalues --- 0.05883 0.06034 0.06149 0.06501 0.06942 Eigenvalues --- 0.07483 0.07691 0.08123 0.08974 0.11587 Eigenvalues --- 0.11809 0.13427 0.13692 0.13859 0.14274 Eigenvalues --- 0.14364 0.14596 0.14792 0.15077 0.15305 Eigenvalues --- 0.15526 0.15932 0.15967 0.15999 0.16003 Eigenvalues --- 0.16009 0.16059 0.16174 0.16512 0.16890 Eigenvalues --- 0.17120 0.17304 0.17791 0.19119 0.19953 Eigenvalues --- 0.20835 0.21305 0.21596 0.21874 0.21961 Eigenvalues --- 0.22148 0.22429 0.22565 0.22967 0.24358 Eigenvalues --- 0.24684 0.24956 0.25003 0.25782 0.26704 Eigenvalues --- 0.27370 0.27517 0.30178 0.31066 0.33775 Eigenvalues --- 0.33949 0.34249 0.34296 0.34384 0.34596 Eigenvalues --- 0.37619 0.38954 0.39744 0.41284 0.43586 Eigenvalues --- 0.44091 0.47346 0.48545 0.49187 0.51237 Eigenvalues --- 0.51519 0.52067 0.54395 0.55141 0.57330 Eigenvalues --- 0.59431 0.61063 0.61524 0.61706 0.66079 Eigenvalues --- 0.67922 0.72969 0.76948 0.77089 0.77386 Eigenvalues --- 0.79077 0.85083 0.92032 0.92696 0.93584 Eigenvalues --- 0.95605 0.97528 0.98412 0.98849 1.00059 Eigenvalues --- 1.00366 1.00832 1.01793 1.350031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.604 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76005 0.50378 -0.48561 0.22179 Cosine: 0.931 > 0.710 Length: 1.045 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.03796646 RMS(Int)= 0.00056504 Iteration 2 RMS(Cart)= 0.00147476 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00002033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06292 -0.00206 -0.00059 0.00010 -0.00049 3.06243 R2 3.12200 -0.00555 -0.00148 0.00078 -0.00069 3.12131 R3 3.00468 0.00120 0.00046 -0.00065 -0.00019 3.00449 R4 2.78173 -0.00030 -0.00012 0.00048 0.00036 2.78209 R5 3.11388 -0.00109 -0.00090 0.00247 0.00157 3.11545 R6 3.01819 -0.00063 -0.00048 0.00103 0.00056 3.01875 R7 3.04127 0.00191 0.00010 0.00046 0.00055 3.04182 R8 2.77929 -0.00007 -0.00006 0.00045 0.00039 2.77967 R9 3.06029 -0.00171 0.00020 -0.00258 -0.00238 3.05792 R10 3.00108 0.00255 0.00008 0.00196 0.00205 3.00312 R11 3.02885 0.00156 0.00005 0.00118 0.00123 3.03008 R12 2.80601 -0.00148 -0.00057 0.00065 0.00008 2.80609 R13 2.73685 0.00031 -0.00017 0.00004 -0.00012 2.73673 R14 1.88603 -0.00257 -0.00129 0.00207 0.00079 1.88681 R15 1.84263 0.00004 -0.00045 0.00187 0.00142 1.84404 R16 1.83922 -0.00036 -0.00030 0.00083 0.00053 1.83975 R17 1.83870 -0.00055 -0.00039 0.00093 0.00053 1.83923 R18 2.64523 0.00272 -0.00114 0.00665 0.00551 2.65075 R19 1.86823 -0.00045 -0.00038 0.00042 0.00004 1.86827 R20 2.66726 -0.00011 0.00080 0.00201 0.00280 2.67006 R21 1.84541 0.00063 0.00019 0.00269 0.00288 1.84829 R22 2.66312 0.00115 -0.00007 0.00053 0.00048 2.66360 R23 2.72202 0.00096 -0.00027 0.00135 0.00112 2.72314 R24 2.34645 -0.00181 -0.00069 0.00076 0.00008 2.34653 R25 2.57167 -0.00086 -0.00031 -0.00027 -0.00058 2.57109 R26 1.91030 -0.00049 -0.00031 0.00010 -0.00020 1.91009 R27 1.90600 -0.00051 -0.00028 0.00000 -0.00028 1.90572 R28 2.79487 0.00251 0.00004 0.00219 0.00223 2.79710 R29 2.68512 0.00092 -0.00015 0.00176 0.00160 2.68672 R30 2.57023 -0.00000 0.00018 0.00080 0.00096 2.57119 R31 2.56477 -0.00114 -0.00024 -0.00134 -0.00158 2.56319 R32 2.50694 -0.00020 -0.00017 0.00042 0.00025 2.50719 R33 2.88345 0.00003 -0.00098 0.00026 -0.00072 2.88274 R34 2.06992 -0.00003 -0.00014 0.00039 0.00025 2.07017 R35 2.06918 0.00000 0.00008 0.00010 0.00018 2.06937 R36 2.92901 0.00091 -0.00005 0.00365 0.00357 2.93258 R37 2.06925 0.00001 0.00025 -0.00141 -0.00116 2.06809 R38 2.89362 0.00054 0.00056 -0.00240 -0.00182 2.89180 R39 2.06512 0.00024 0.00014 0.00060 0.00075 2.06586 R40 2.90634 0.00063 -0.00115 0.00742 0.00623 2.91257 R41 2.08369 -0.00063 0.00013 -0.00202 -0.00189 2.08180 R42 2.08146 -0.00015 0.00017 -0.00019 -0.00002 2.08144 R43 2.70402 -0.00035 -0.00029 0.00139 0.00110 2.70512 R44 2.57189 0.00044 0.00030 -0.00082 -0.00052 2.57137 R45 2.04417 -0.00019 -0.00044 0.00260 0.00216 2.04633 R46 2.04767 -0.00051 -0.00029 -0.00021 -0.00050 2.04717 A1 1.72190 0.00162 0.00161 0.00037 0.00201 1.72391 A2 1.82274 0.00143 -0.00004 0.00533 0.00529 1.82802 A3 2.00074 -0.00033 0.00151 -0.00275 -0.00124 1.99951 A4 1.83988 -0.00556 -0.00410 -0.00757 -0.01167 1.82821 A5 1.96729 0.00184 0.00080 0.00255 0.00336 1.97065 A6 2.07147 0.00078 0.00007 0.00161 0.00167 2.07314 A7 1.72444 0.00061 0.00018 -0.00089 -0.00071 1.72373 A8 1.81994 0.00085 -0.00021 0.00357 0.00336 1.82331 A9 1.97575 -0.00117 0.00037 -0.00224 -0.00186 1.97389 A10 1.76627 0.00006 0.00061 -0.00194 -0.00133 1.76494 A11 2.07643 0.00001 0.00025 -0.00019 0.00005 2.07649 A12 2.05452 -0.00008 -0.00105 0.00178 0.00073 2.05525 A13 1.79866 0.00057 -0.00022 0.00355 0.00334 1.80199 A14 1.79044 0.00005 -0.00022 -0.00089 -0.00112 1.78932 A15 1.98588 -0.00201 -0.00186 -0.00249 -0.00435 1.98153 A16 1.85129 -0.00018 0.00033 0.00053 0.00086 1.85215 A17 1.98926 0.00114 0.00196 -0.00111 0.00085 1.99011 A18 2.02348 0.00042 -0.00012 0.00085 0.00072 2.02421 A19 2.19356 0.00262 0.00068 -0.00222 -0.00154 2.19202 A20 2.24927 -0.00798 -0.00708 -0.00009 -0.00717 2.24210 A21 2.08517 0.00006 0.00003 0.00008 0.00011 2.08528 A22 1.98045 -0.00104 -0.00090 0.00104 0.00014 1.98059 A23 1.97346 -0.00047 -0.00019 -0.00209 -0.00228 1.97119 A24 2.00323 -0.00023 0.00003 0.00107 0.00109 2.00433 A25 1.95381 -0.00068 -0.00026 -0.00165 -0.00191 1.95190 A26 1.81866 0.00281 -0.00241 0.01033 0.00792 1.82658 A27 1.83230 -0.00047 0.00203 -0.01084 -0.00881 1.82349 A28 1.93752 0.00008 -0.00037 -0.00016 -0.00046 1.93706 A29 2.04278 0.00003 0.00012 0.00005 0.00016 2.04294 A30 2.10486 0.00010 0.00013 0.00005 0.00017 2.10503 A31 2.06303 -0.00010 0.00019 -0.00095 -0.00077 2.06225 A32 2.03190 -0.00037 -0.00006 -0.00566 -0.00563 2.02627 A33 2.13370 0.00117 0.00006 0.00451 0.00466 2.13836 A34 2.11756 -0.00080 -0.00048 0.00102 0.00060 2.11816 A35 2.09440 0.00010 0.00033 -0.00144 -0.00111 2.09329 A36 1.87509 0.00118 0.00023 -0.00384 -0.00361 1.87148 A37 1.90966 -0.00072 -0.00035 0.00166 0.00131 1.91097 A38 1.89988 -0.00003 0.00128 -0.00435 -0.00306 1.89682 A39 1.91935 -0.00019 -0.00098 0.00477 0.00378 1.92314 A40 1.95197 -0.00029 -0.00036 0.00178 0.00142 1.95338 A41 1.90725 0.00005 0.00019 -0.00014 0.00004 1.90730 A42 1.90263 0.00133 0.00131 0.00224 0.00358 1.90621 A43 1.86743 -0.00058 -0.00139 0.00482 0.00343 1.87086 A44 1.93010 -0.00027 -0.00018 -0.00406 -0.00425 1.92585 A45 1.98341 -0.00009 0.00164 -0.00668 -0.00507 1.97834 A46 1.86580 -0.00014 -0.00045 -0.00177 -0.00222 1.86357 A47 1.91508 -0.00025 -0.00093 0.00527 0.00436 1.91944 A48 1.94214 -0.00063 -0.00103 -0.00638 -0.00739 1.93475 A49 1.83949 0.00039 0.00053 0.00315 0.00366 1.84315 A50 1.86278 0.00045 0.00129 -0.00025 0.00099 1.86377 A51 1.95821 0.00079 0.00002 0.00176 0.00177 1.95998 A52 1.91222 -0.00020 0.00066 -0.00232 -0.00167 1.91055 A53 1.94592 -0.00082 -0.00141 0.00403 0.00262 1.94854 A54 1.98846 0.00022 -0.00056 -0.00024 -0.00078 1.98768 A55 1.91276 -0.00122 -0.00284 0.00774 0.00494 1.91771 A56 1.94974 0.00070 0.00283 -0.00828 -0.00546 1.94429 A57 1.77246 0.00081 -0.00045 0.00444 0.00394 1.77641 A58 1.90284 -0.00067 0.00007 -0.00127 -0.00120 1.90164 A59 1.93002 0.00014 0.00061 -0.00118 -0.00058 1.92944 A60 1.90068 0.00056 0.00250 0.00009 0.00258 1.90326 A61 1.91353 -0.00033 -0.00130 0.00207 0.00082 1.91435 A62 1.94139 -0.00037 0.00053 -0.00461 -0.00409 1.93730 A63 1.78272 -0.00032 -0.00122 0.00302 0.00173 1.78446 A64 1.96377 0.00001 -0.00043 -0.00096 -0.00136 1.96241 A65 1.95507 0.00046 -0.00019 0.00110 0.00092 1.95599 A66 2.06333 -0.00096 0.00006 -0.00457 -0.00450 2.05883 A67 2.15649 0.00043 -0.00017 0.00363 0.00346 2.15995 A68 2.06314 0.00056 0.00015 0.00086 0.00099 2.06413 A69 2.03700 0.00009 0.00006 0.00068 0.00073 2.03773 A70 2.09404 0.00000 0.00025 -0.00162 -0.00138 2.09266 A71 2.15202 -0.00010 -0.00031 0.00090 0.00061 2.15263 A72 2.10400 0.00007 0.00017 -0.00190 -0.00175 2.10225 A73 2.03000 -0.00043 0.00011 -0.00021 -0.00009 2.02991 A74 2.14907 0.00036 -0.00028 0.00208 0.00181 2.15088 A75 2.03450 0.00014 0.00004 0.00093 0.00098 2.03548 A76 2.14788 -0.00055 -0.00025 -0.00236 -0.00261 2.14527 A77 2.10080 0.00041 0.00020 0.00141 0.00162 2.10241 D1 -2.96520 -0.00206 -0.00512 0.02794 0.02283 -2.94238 D2 1.42475 0.00297 -0.00127 0.03454 0.03327 1.45802 D3 -0.87130 0.00098 -0.00246 0.02997 0.02750 -0.84380 D4 -1.95127 0.00104 0.00392 -0.00293 0.00098 -1.95029 D5 -0.07204 0.00174 0.00339 0.00100 0.00439 -0.06765 D6 2.21329 -0.00031 0.00082 -0.00105 -0.00022 2.21308 D7 2.23030 -0.00098 0.01574 -0.06738 -0.05166 2.17863 D8 0.42514 -0.00139 0.01533 -0.06712 -0.05177 0.37337 D9 -1.79863 0.00048 0.01784 -0.06504 -0.04719 -1.84583 D10 -1.85002 -0.00083 0.01082 -0.05599 -0.04516 -1.89518 D11 -0.03458 -0.00038 0.01147 -0.05750 -0.04603 -0.08061 D12 2.21930 -0.00063 0.01022 -0.05402 -0.04381 2.17549 D13 3.03434 0.00132 -0.00054 0.00640 0.00587 3.04021 D14 1.17451 0.00027 -0.00050 0.00334 0.00283 1.17734 D15 -1.10590 0.00031 0.00021 0.00280 0.00300 -1.10290 D16 1.27535 -0.00094 0.00393 -0.01475 -0.01081 1.26454 D17 3.05911 -0.00005 0.00425 -0.01536 -0.01111 3.04800 D18 -0.93008 -0.00004 0.00435 -0.01602 -0.01167 -0.94175 D19 -2.49526 0.00075 -0.00976 0.05645 0.04669 -2.44857 D20 1.86708 0.00075 -0.00998 0.05503 0.04506 1.91214 D21 -0.33244 0.00139 -0.00856 0.05609 0.04752 -0.28492 D22 -0.99603 -0.00052 0.00167 -0.00338 -0.00172 -0.99774 D23 0.87900 -0.00032 0.00145 -0.00285 -0.00139 0.87761 D24 3.12657 0.00092 0.00299 -0.00212 0.00087 3.12744 D25 -2.35291 0.00098 0.00065 0.01419 0.01484 -2.33806 D26 2.04935 0.00041 0.00086 0.01048 0.01134 2.06069 D27 -0.17797 -0.00127 -0.00195 0.01089 0.00895 -0.16902 D28 -3.08493 -0.00034 0.01021 -0.05053 -0.04032 -3.12525 D29 1.11507 -0.00040 0.01145 -0.05494 -0.04349 1.07158 D30 -0.96813 -0.00001 0.01068 -0.05316 -0.04248 -1.01061 D31 0.81293 -0.00083 -0.00056 -0.00829 -0.00884 0.80410 D32 2.78498 -0.00047 -0.00320 0.00196 -0.00126 2.78372 D33 -1.35294 -0.00068 -0.00253 0.00027 -0.00225 -1.35519 D34 2.46126 0.00046 0.01894 -0.01456 0.00435 2.46561 D35 0.52409 0.00072 0.01975 -0.01920 0.00057 0.52466 D36 -1.64794 0.00062 0.02051 -0.01887 0.00165 -1.64629 D37 -2.25949 -0.00008 -0.01042 0.03686 0.02639 -2.23310 D38 -0.10773 0.00025 -0.00851 0.03303 0.02448 -0.08325 D39 1.97725 -0.00056 -0.01056 0.04003 0.02942 2.00666 D40 1.83524 0.00094 0.00552 -0.01780 -0.01228 1.82296 D41 -0.29150 0.00009 0.00579 -0.01830 -0.01253 -0.30403 D42 -2.36248 0.00062 0.00650 -0.02436 -0.01784 -2.38032 D43 0.16907 0.00012 -0.00090 0.00390 0.00300 0.17207 D44 -2.98902 -0.00010 -0.00066 0.00118 0.00051 -2.98851 D45 2.90372 0.00018 0.00023 0.00138 0.00162 2.90534 D46 -0.25436 -0.00004 0.00047 -0.00134 -0.00087 -0.25523 D47 -3.00088 -0.00057 -0.00261 0.02624 0.02362 -2.97726 D48 1.20133 -0.00071 -0.00283 0.02287 0.02005 1.22138 D49 -0.91409 -0.00024 -0.00235 0.02163 0.01925 -0.89483 D50 0.13468 -0.00090 -0.00345 0.00337 -0.00008 0.13460 D51 -1.94629 -0.00103 -0.00368 -0.00000 -0.00365 -1.94994 D52 2.22148 -0.00057 -0.00319 -0.00124 -0.00445 2.21703 D53 -0.06584 0.00043 0.00004 -0.01243 -0.01234 -0.07818 D54 3.09798 -0.00108 -0.00093 -0.00910 -0.00997 3.08801 D55 3.08172 0.00074 0.00086 0.01020 0.01105 3.09277 D56 -0.03764 -0.00077 -0.00011 0.01353 0.01342 -0.02422 D57 -3.12585 0.00066 0.00074 0.01454 0.01535 -3.11050 D58 -0.00023 0.00046 0.00039 0.01290 0.01335 0.01311 D59 0.00943 0.00032 -0.00013 -0.00946 -0.00960 -0.00017 D60 3.13504 0.00012 -0.00047 -0.01110 -0.01160 3.12344 D61 -3.07858 -0.00090 -0.00078 -0.00635 -0.00709 -3.08567 D62 0.03951 0.00068 0.00025 -0.00998 -0.00972 0.02979 D63 3.10943 -0.00039 0.00011 -0.00013 -0.00003 3.10940 D64 -0.01507 -0.00016 -0.00014 0.00271 0.00257 -0.01250 D65 0.94614 0.00030 -0.00477 0.00475 -0.00002 0.94612 D66 3.00236 0.00090 -0.00480 0.00563 0.00083 3.00319 D67 -1.10965 0.00026 -0.00614 0.01038 0.00424 -1.10541 D68 3.02311 0.00002 -0.00561 0.00715 0.00154 3.02465 D69 -1.20385 0.00062 -0.00565 0.00803 0.00239 -1.20146 D70 0.96732 -0.00002 -0.00698 0.01278 0.00580 0.97312 D71 -1.13766 -0.00024 -0.00629 0.01149 0.00519 -1.13247 D72 0.91857 0.00036 -0.00633 0.01236 0.00604 0.92461 D73 3.08973 -0.00028 -0.00766 0.01711 0.00946 3.09919 D74 2.50929 -0.00124 0.00418 -0.02347 -0.01931 2.48999 D75 0.45464 -0.00039 0.00808 -0.03527 -0.02724 0.42741 D76 -1.58297 -0.00068 0.00758 -0.03559 -0.02802 -1.61099 D77 -1.67295 -0.00003 0.00588 -0.02145 -0.01558 -1.68853 D78 2.55558 0.00082 0.00977 -0.03324 -0.02351 2.53208 D79 0.51797 0.00054 0.00927 -0.03357 -0.02429 0.49368 D80 0.41467 -0.00044 0.00572 -0.02440 -0.01870 0.39598 D81 -1.63998 0.00041 0.00961 -0.03620 -0.02663 -1.66661 D82 2.60559 0.00013 0.00912 -0.03652 -0.02741 2.57818 D83 -1.45878 -0.00019 0.00047 -0.00909 -0.00859 -1.46737 D84 0.56429 -0.00049 -0.00055 -0.00525 -0.00576 0.55853 D85 2.66365 -0.00013 -0.00171 -0.00258 -0.00428 2.65937 D86 2.70810 -0.00013 0.00138 -0.00433 -0.00293 2.70517 D87 -1.55201 -0.00043 0.00037 -0.00049 -0.00010 -1.55212 D88 0.54735 -0.00007 -0.00080 0.00218 0.00138 0.54872 D89 0.55574 0.00016 0.00157 -0.00562 -0.00403 0.55172 D90 2.57881 -0.00014 0.00056 -0.00178 -0.00120 2.57762 D91 -1.60501 0.00022 -0.00061 0.00089 0.00028 -1.60473 D92 -0.69908 0.00063 -0.00049 0.02100 0.02052 -0.67856 D93 -2.71279 0.00028 -0.00217 0.01856 0.01638 -2.69641 D94 1.46498 0.00023 -0.00085 0.01735 0.01650 1.48148 D95 1.40950 0.00077 -0.00261 0.02659 0.02401 1.43351 D96 -0.60421 0.00043 -0.00430 0.02415 0.01987 -0.58434 D97 -2.70963 0.00038 -0.00298 0.02294 0.01999 -2.68964 D98 -2.85598 0.00048 -0.00252 0.02694 0.02442 -2.83156 D99 1.41349 0.00014 -0.00420 0.02450 0.02029 1.43378 D100 -0.69192 0.00009 -0.00288 0.02329 0.02041 -0.67152 D101 -3.13735 -0.00005 -0.00036 0.00452 0.00415 -3.13320 D102 0.00914 0.00022 -0.00008 0.00665 0.00657 0.01571 D103 -0.01339 -0.00029 -0.00010 0.00161 0.00149 -0.01189 D104 3.13310 -0.00001 0.00018 0.00373 0.00391 3.13701 D105 0.01540 0.00018 0.00024 0.00186 0.00211 0.01751 D106 -3.13094 -0.00009 -0.00004 -0.00021 -0.00026 -3.13120 D107 -3.10908 0.00041 0.00061 0.00364 0.00427 -3.10481 D108 0.02776 0.00014 0.00033 0.00157 0.00190 0.02966 Item Value Threshold Converged? Maximum Force 0.007977 0.002500 NO RMS Force 0.001110 0.001667 YES Maximum Displacement 0.179885 0.010000 NO RMS Displacement 0.037755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.907615 0.000000 3 P 2.944770 5.380768 0.000000 4 O 1.620566 1.648623 3.757053 0.000000 5 O 1.651726 4.095437 1.618179 2.484133 0.000000 6 O 3.686977 1.597454 5.708819 2.464185 4.780434 7 O 1.589906 3.550386 3.076366 2.542632 2.567703 8 O 3.005884 1.609664 5.858647 2.575842 4.566890 9 O 4.025197 6.595929 1.589185 4.961749 2.514465 10 O 3.799656 5.529077 1.603451 3.967174 2.512878 11 O 8.607483 6.957418 10.372083 7.937662 9.872777 12 O 8.216825 6.266033 9.667967 7.169381 9.205637 13 O 5.506087 4.271372 6.935993 4.783157 6.535592 14 O 1.472217 3.375443 3.993064 2.603310 2.605546 15 O 3.954265 1.470940 6.274235 2.604635 4.877345 16 O 3.261022 5.757443 1.484921 4.290502 2.596603 17 O 8.237041 7.462690 9.779670 8.074431 9.501383 18 N 6.835282 7.496724 8.308693 7.573347 8.074279 19 N 5.972526 5.337543 7.598031 5.813225 7.235589 20 N 7.237561 7.156865 8.787545 7.513247 8.531226 21 C 5.006890 2.631735 7.118601 3.858974 6.205650 22 C 6.424073 5.282587 7.955342 5.901457 7.582969 23 C 5.855261 3.914587 7.525738 4.793899 6.904172 24 C 7.250237 5.560247 9.107513 6.544344 8.529077 25 C 7.226690 5.154538 9.006244 6.216359 8.372431 26 C 7.156715 6.653590 8.731926 7.145365 8.439155 27 C 6.257959 6.567546 7.828201 6.754027 7.547601 28 C 4.732752 4.531059 6.453046 4.796038 6.034875 29 C 4.856412 5.236970 6.541431 5.329671 6.169614 30 H 2.188531 4.463880 2.510307 3.270199 2.542735 31 H 3.002924 2.183515 5.945231 2.874019 4.533955 32 H 4.326190 6.681802 2.184759 5.063046 2.713747 33 H 4.336291 5.929296 2.163156 4.459918 3.264681 34 H 8.695141 7.329799 10.393744 8.199263 9.974382 35 H 8.842789 6.985449 10.319207 7.901221 9.893259 36 H 7.837304 8.442195 9.223431 8.555567 9.052607 37 H 6.434555 7.456827 7.790826 7.361857 7.591414 38 H 5.610845 2.895579 7.742177 4.282941 6.729311 39 H 5.088776 2.856463 7.464749 4.189282 6.481386 40 H 7.200822 6.235810 8.423182 6.718007 8.234088 41 H 6.093231 4.186779 7.449808 4.887111 6.920472 42 H 6.964547 5.221070 9.100473 6.337083 8.374956 43 H 7.598910 5.221450 9.589308 6.493990 8.801517 44 H 3.912747 3.588785 5.684641 3.788629 5.182462 45 H 4.142260 5.019625 5.845876 4.893430 5.435051 6 7 8 9 10 6 O 0.000000 7 O 3.694670 0.000000 8 O 2.476905 3.397671 0.000000 9 O 7.135615 4.419719 7.024062 0.000000 10 O 5.626970 3.949074 6.382804 2.551783 0.000000 11 O 5.658876 7.768007 6.700622 11.928681 10.348922 12 O 4.776916 7.603064 6.642591 11.235424 9.260111 13 O 2.763311 4.675918 4.474594 8.512415 6.802891 14 O 4.513401 2.636138 2.962203 4.681584 5.054146 15 O 2.644244 4.894770 2.638197 7.317416 6.267618 16 O 5.844769 2.656869 5.948703 2.579152 2.619535 17 O 6.320124 7.052806 6.836684 11.268036 10.062849 18 N 7.142649 5.618733 6.305881 9.410711 9.279746 19 N 4.255079 4.830335 4.788749 9.095652 7.909950 20 N 6.375174 5.967009 6.206415 10.131947 9.410746 21 C 1.448215 4.879233 3.070026 8.565299 7.019183 22 C 3.907034 5.437541 5.117715 9.517928 7.978131 23 C 2.394376 5.387734 4.367061 9.064077 7.263048 24 C 4.273807 6.496773 5.345923 10.652114 9.108932 25 C 3.771445 6.700639 5.363139 10.550430 8.777551 26 C 5.643476 5.939096 5.924144 10.183036 9.139746 27 C 6.018472 4.997202 5.512119 9.087967 8.615971 28 C 3.727778 3.561309 3.860365 7.899925 6.939241 29 C 4.763777 3.618242 4.269555 7.845462 7.307409 30 H 4.527924 0.998458 4.393329 3.832040 3.529386 31 H 3.369132 3.682991 0.975825 6.935228 6.623620 32 H 7.333383 4.990257 7.249246 0.973556 2.717380 33 H 5.770450 4.145970 6.762986 3.199574 0.973281 34 H 6.067456 7.720330 6.922047 11.937404 10.474066 35 H 5.512734 8.119721 7.189262 11.898559 9.986426 36 H 8.015370 6.589476 7.251572 10.314925 10.175155 37 H 7.267685 5.260397 6.254809 8.777129 8.887223 38 H 2.087128 5.723174 3.562731 9.126419 7.533237 39 H 2.076619 4.902809 2.684287 8.880087 7.583519 40 H 4.791924 6.093827 6.152802 9.995913 8.357493 41 H 2.659429 5.713076 4.975780 8.976522 6.957519 42 H 4.180429 6.315039 4.750328 10.593662 9.255418 43 H 4.046896 7.263620 5.419325 11.091327 9.374496 44 H 2.745564 2.868870 3.188922 7.173718 6.058950 45 H 4.844094 2.961491 3.991473 7.040642 6.791592 11 12 13 14 15 11 O 0.000000 12 O 2.645416 0.000000 13 O 3.555023 2.997856 0.000000 14 O 9.225887 9.093897 6.461501 0.000000 15 O 7.774984 6.847989 5.365703 4.181721 0.000000 16 O 9.829545 9.411744 6.537736 4.289609 6.894904 17 O 2.705154 4.821490 4.050435 8.789152 8.625096 18 N 6.826846 8.471927 6.206193 6.881702 8.846857 19 N 3.350568 4.448804 2.356072 6.608725 6.611979 20 N 4.681946 6.520439 4.732497 7.582847 8.470498 21 C 4.525379 3.714639 2.443085 5.656549 3.304297 22 C 2.477639 2.995370 1.409518 7.220616 6.396280 23 C 3.609100 2.397802 1.441024 6.720525 4.676624 24 C 1.402714 2.416391 2.384973 7.878045 6.422888 25 C 2.411062 1.412936 2.367416 7.962426 5.774867 26 C 3.408496 5.184723 3.654751 7.667310 7.909339 27 C 5.582893 7.120271 4.873100 6.502937 7.931284 28 C 4.581653 5.338876 2.687003 5.325803 5.917684 29 C 5.595864 6.649078 4.043420 5.198498 6.641147 30 H 8.388813 8.201148 5.242267 3.227520 5.763917 31 H 7.578367 7.599713 5.435571 2.493661 2.877747 32 H 12.388671 11.550137 8.937123 4.912154 7.218015 33 H 10.079073 8.970736 6.551591 5.679817 6.772174 34 H 0.988645 3.464624 3.810182 9.288208 8.274722 35 H 2.009442 0.978072 3.462143 9.674011 7.631958 36 H 7.077796 8.922271 6.856263 7.888430 9.783844 37 H 7.633587 9.097590 6.625796 6.395581 8.812816 38 H 5.042596 3.931999 3.385305 6.178279 3.047174 39 H 4.267069 4.123334 2.770060 5.508575 3.614321 40 H 2.547008 3.033546 2.063237 8.091627 7.353001 41 H 4.367480 2.497789 2.044893 7.098663 4.794545 42 H 2.075780 3.350581 2.902297 7.400012 6.058661 43 H 2.908041 2.079658 3.306684 8.198849 5.597802 44 H 4.916037 5.136792 2.253851 4.672113 5.001680 45 H 6.573176 7.434983 4.671809 4.353516 6.424036 16 17 18 19 20 16 O 0.000000 17 O 8.901514 0.000000 18 N 7.191317 4.579078 0.000000 19 N 6.836524 2.284482 4.054281 0.000000 20 N 7.761657 2.292030 2.288354 2.384872 0.000000 21 C 7.141580 5.653580 7.230680 3.923931 6.109125 22 C 7.366945 2.666923 5.530334 1.480160 3.706454 23 C 7.380709 4.914042 7.282679 3.449361 5.801987 24 C 8.651479 2.960388 6.306076 2.533769 4.390524 25 C 8.773477 4.426339 7.592327 3.674728 5.805511 26 C 7.827349 1.241731 3.543469 1.421751 1.356382 27 C 6.790383 3.477599 1.360563 2.693957 1.326750 28 C 5.698336 3.528982 3.624349 1.360616 2.772536 29 C 5.625594 4.029044 2.417037 2.362060 2.428351 30 H 1.740141 7.487428 5.832190 5.343746 6.316517 31 H 6.118361 7.606950 6.592558 5.596158 6.781406 32 H 3.433725 11.902608 10.187864 9.687305 10.848871 33 H 2.657714 9.729663 9.156349 7.669533 9.167155 34 H 9.720919 1.797896 6.145023 3.007171 3.921776 35 H 9.950397 4.322101 8.339032 4.425513 6.250762 36 H 8.051021 4.638224 1.010778 4.594940 2.440649 37 H 6.657907 5.477475 1.008462 4.659819 3.203685 38 H 7.930382 6.523706 8.244389 4.953377 7.110753 39 H 7.372144 5.187972 6.533921 3.531906 5.479133 40 H 7.742362 2.516255 5.885857 2.079322 3.908182 41 H 7.428425 5.764106 8.169388 4.329847 6.711225 42 H 8.668348 3.170141 5.890578 2.582739 4.178778 43 H 9.465994 5.145777 8.188082 4.471032 6.477886 44 H 5.115214 4.364382 4.555826 2.080803 3.852853 45 H 4.948751 5.112124 2.711917 3.345928 3.410319 21 22 23 24 25 21 C 0.000000 22 C 3.300699 0.000000 23 C 1.525479 2.349065 0.000000 24 C 3.180399 1.551856 2.391117 0.000000 25 C 2.537778 2.400084 1.530273 1.541265 0.000000 26 C 5.198655 2.462452 4.677468 3.133146 4.552516 27 C 6.017478 4.170797 5.961693 4.996812 6.261043 28 C 3.819696 2.491476 3.760702 3.542085 4.411544 29 C 4.985590 3.736254 5.095808 4.692098 5.696785 30 H 5.730649 5.981426 6.082447 7.175128 7.407661 31 H 3.999822 6.039425 5.335718 6.248819 6.302218 32 H 8.779981 10.020974 9.354235 11.079343 10.862703 33 H 7.088296 7.691018 7.127242 8.909561 8.607198 34 H 5.070817 2.499805 4.188927 1.909644 3.217385 35 H 4.405668 3.045533 3.127068 2.315512 1.908936 36 H 8.006864 6.030002 7.953463 6.745392 8.122803 37 H 7.537942 6.131576 7.705804 6.990538 8.177944 38 H 1.095489 4.217176 2.163466 3.819175 2.860384 39 H 1.095061 3.216592 2.184836 2.925433 2.762119 40 H 4.245123 1.094387 3.057248 2.183193 2.941205 41 H 2.152607 3.152179 1.093209 3.316190 2.184233 42 H 3.062676 2.175441 2.820023 1.101640 2.186564 43 H 2.641014 3.361780 2.200363 2.205548 1.101453 44 H 3.109412 2.650789 3.201869 3.690458 4.182530 45 H 5.321882 4.615268 5.646546 5.568772 6.427581 26 27 28 29 30 26 C 0.000000 27 C 2.322964 0.000000 28 C 2.426145 2.376236 0.000000 29 C 2.790436 1.431490 1.360708 0.000000 30 H 6.369221 5.321415 4.113113 4.046535 0.000000 31 H 6.646988 5.970420 4.585611 4.764484 4.634664 32 H 10.836862 9.819545 8.503044 8.527964 4.537280 33 H 8.858625 8.453919 6.796979 7.212757 3.632566 34 H 2.697247 4.956001 4.326292 5.182480 8.279988 35 H 4.899102 7.012498 5.500376 6.737805 8.698942 36 H 3.794547 2.030690 4.402958 3.313423 6.759662 37 H 4.372233 2.065285 3.965957 2.627703 5.386264 38 H 6.171097 7.050385 4.900843 6.036205 6.589861 39 H 4.677028 5.374552 3.410717 4.439617 5.811259 40 H 2.630094 4.561509 3.201570 4.328771 6.503832 41 H 5.571855 6.849510 4.582581 5.922134 6.325591 42 H 3.125763 4.658165 3.362677 4.353453 7.078877 43 H 5.288799 6.902757 5.115002 6.333266 8.051062 44 H 3.381038 3.392986 1.082870 2.153911 3.529563 45 H 3.873634 2.215417 2.125935 1.083315 3.359107 31 32 33 34 35 31 H 0.000000 32 H 7.116089 0.000000 33 H 7.110259 3.514288 0.000000 34 H 7.768873 12.464478 10.170614 0.000000 35 H 8.137131 12.266133 9.661130 2.809785 0.000000 36 H 7.551995 11.115735 10.002671 6.299913 8.687049 37 H 6.429209 9.571892 8.815220 7.005472 9.047620 38 H 4.380068 9.236797 7.666543 5.722406 4.694199 39 H 3.579507 9.149615 7.685381 4.712525 4.625007 40 H 7.073743 10.537503 7.951390 2.412921 2.895615 41 H 5.921901 9.202976 6.780229 4.992809 3.397634 42 H 5.580959 11.011434 9.156698 2.401938 3.303350 43 H 6.296633 11.338679 9.293853 3.802195 2.512480 44 H 3.991885 7.704741 5.969550 4.859325 5.487649 45 H 4.312200 7.731019 6.796412 6.219751 7.617383 36 37 38 39 40 36 H 0.000000 37 H 1.732263 0.000000 38 H 9.015226 8.550386 0.000000 39 H 7.294217 6.877670 1.786464 0.000000 40 H 6.260236 6.534170 5.104896 4.275896 0.000000 41 H 8.851602 8.544913 2.463730 3.077389 3.614737 42 H 6.370330 6.556412 3.688992 2.445838 3.028235 43 H 8.729055 8.769171 2.584114 2.760359 3.985328 44 H 5.397839 4.747170 4.190893 2.918291 3.450456 45 H 3.707680 2.506853 6.334018 4.810151 5.255101 41 42 43 44 45 41 H 0.000000 42 H 3.872694 0.000000 43 H 2.771271 2.437502 0.000000 44 H 3.903482 3.573487 4.858683 0.000000 45 H 6.403491 5.171630 7.008702 2.503691 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.906220 0.043700 0.878184 2 15 0 -1.028351 -2.125530 1.349647 3 15 0 -4.683817 0.743850 -1.362711 4 8 0 -2.298909 -1.425959 0.565913 5 8 0 -4.291690 -0.061274 -0.014929 6 8 0 0.057383 -2.036016 0.181302 7 8 0 -1.976572 1.046271 0.066761 8 8 0 -0.498253 -0.985013 2.354254 9 8 0 -6.224188 1.074475 -1.154254 10 8 0 -4.622012 -0.402069 -2.482581 11 8 0 5.536601 -0.827140 -0.553312 12 8 0 4.309842 -2.767286 -1.868273 13 8 0 2.063697 -0.861300 -1.312229 14 8 0 -3.161857 0.310083 2.303355 15 8 0 -1.355566 -3.441763 1.918967 16 8 0 -3.836731 1.938683 -1.607265 17 8 0 5.003817 1.824952 -0.573470 18 7 0 2.063434 4.703403 1.435664 19 7 0 2.835158 1.143967 -0.345362 20 7 0 3.538715 3.300591 0.390567 21 6 0 1.425025 -2.430942 0.447597 22 6 0 3.220389 -0.100162 -1.048649 23 6 0 2.216593 -2.213502 -0.838182 24 6 0 4.183110 -0.998235 -0.227132 25 6 0 3.720383 -2.410792 -0.634644 26 6 0 3.859346 2.117928 -0.191048 27 6 0 2.303935 3.509803 0.828533 28 6 0 1.569810 1.370214 0.100715 29 6 0 1.253271 2.544749 0.710466 30 1 0 -2.481303 1.639715 -0.557731 31 1 0 -1.098024 -0.834339 3.109109 32 1 0 -6.792569 0.298227 -1.005277 33 1 0 -4.141096 -0.107476 -3.275808 34 1 0 5.664015 0.152706 -0.586288 35 1 0 5.165066 -2.292793 -1.876822 36 1 0 2.789677 5.403920 1.376324 37 1 0 1.118500 5.010912 1.607516 38 1 0 1.451133 -3.488169 0.733404 39 1 0 1.811078 -1.823616 1.272992 40 1 0 3.698802 0.201770 -1.985473 41 1 0 1.826346 -2.868691 -1.621469 42 1 0 4.003590 -0.827174 0.846237 43 1 0 3.944928 -3.159734 0.141155 44 1 0 0.850600 0.579954 -0.074880 45 1 0 0.248251 2.721232 1.074280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1937426 0.0811773 0.0688761 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3839.1952752175 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28852003 A.U. after 11 cycles Convg = 0.7549D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004469852 RMS 0.000675664 Step number 30 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00423 0.00665 0.00869 0.01037 Eigenvalues --- 0.01098 0.01428 0.01752 0.02325 0.02562 Eigenvalues --- 0.02601 0.02651 0.02877 0.02893 0.03172 Eigenvalues --- 0.03239 0.03450 0.03740 0.03840 0.04424 Eigenvalues --- 0.04880 0.05182 0.05211 0.05336 0.05416 Eigenvalues --- 0.05459 0.05475 0.05532 0.05603 0.05730 Eigenvalues --- 0.05905 0.06061 0.06188 0.06501 0.06898 Eigenvalues --- 0.07391 0.07697 0.08440 0.08976 0.11684 Eigenvalues --- 0.11918 0.13403 0.13727 0.13869 0.14255 Eigenvalues --- 0.14390 0.14630 0.14831 0.15127 0.15304 Eigenvalues --- 0.15610 0.15882 0.15968 0.15998 0.16002 Eigenvalues --- 0.16010 0.16058 0.16178 0.16691 0.16902 Eigenvalues --- 0.17172 0.17279 0.18479 0.19317 0.19886 Eigenvalues --- 0.20798 0.21323 0.21595 0.21856 0.22125 Eigenvalues --- 0.22387 0.22502 0.22838 0.23017 0.24519 Eigenvalues --- 0.24723 0.24954 0.25025 0.25816 0.26759 Eigenvalues --- 0.27292 0.28623 0.29924 0.32701 0.33795 Eigenvalues --- 0.33951 0.34259 0.34295 0.34388 0.34555 Eigenvalues --- 0.37604 0.39235 0.40539 0.41360 0.43685 Eigenvalues --- 0.45028 0.47873 0.48796 0.50143 0.51081 Eigenvalues --- 0.51622 0.52689 0.54531 0.57034 0.58485 Eigenvalues --- 0.60219 0.61062 0.61254 0.61828 0.66531 Eigenvalues --- 0.67965 0.72823 0.76516 0.77045 0.77171 Eigenvalues --- 0.79071 0.83262 0.92093 0.92866 0.93582 Eigenvalues --- 0.95551 0.97479 0.98386 0.99526 1.00073 Eigenvalues --- 1.00357 1.01759 1.02780 1.335771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.468 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12689 0.13621 -0.46097 0.19787 Cosine: 0.817 > 0.710 Length: 1.144 GDIIS step was calculated using 4 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.06253671 RMS(Int)= 0.00097483 Iteration 2 RMS(Cart)= 0.00382502 RMS(Int)= 0.00004566 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00004562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06243 -0.00210 -0.00038 -0.00060 -0.00098 3.06145 R2 3.12131 -0.00116 0.00018 -0.00008 0.00010 3.12141 R3 3.00449 -0.00025 0.00001 -0.00125 -0.00123 3.00325 R4 2.78209 -0.00029 0.00013 0.00016 0.00029 2.78238 R5 3.11545 -0.00182 0.00019 0.00092 0.00111 3.11656 R6 3.01875 -0.00093 0.00008 0.00010 0.00019 3.01894 R7 3.04182 0.00168 0.00032 -0.00002 0.00030 3.04212 R8 2.77967 -0.00023 0.00012 0.00026 0.00038 2.78005 R9 3.05792 0.00046 -0.00041 -0.00120 -0.00161 3.05631 R10 3.00312 0.00126 0.00079 0.00111 0.00190 3.00502 R11 3.03008 0.00069 0.00055 0.00043 0.00098 3.03106 R12 2.80609 -0.00073 0.00003 -0.00009 -0.00006 2.80604 R13 2.73673 0.00029 -0.00016 0.00018 0.00002 2.73675 R14 1.88681 -0.00068 0.00048 0.00067 0.00115 1.88796 R15 1.84404 -0.00028 0.00054 0.00083 0.00136 1.84541 R16 1.83975 -0.00061 0.00029 -0.00019 0.00010 1.83986 R17 1.83923 -0.00067 0.00036 -0.00026 0.00011 1.83934 R18 2.65075 -0.00002 0.00203 -0.00014 0.00189 2.65264 R19 1.86827 -0.00123 -0.00018 -0.00075 -0.00093 1.86734 R20 2.67006 -0.00056 0.00091 0.00228 0.00319 2.67325 R21 1.84829 -0.00048 0.00095 0.00091 0.00186 1.85015 R22 2.66360 0.00048 0.00043 0.00038 0.00079 2.66439 R23 2.72314 0.00063 0.00044 0.00099 0.00151 2.72465 R24 2.34653 -0.00184 -0.00010 -0.00007 -0.00017 2.34636 R25 2.57109 -0.00061 -0.00005 -0.00098 -0.00103 2.57006 R26 1.91009 -0.00037 0.00003 -0.00046 -0.00043 1.90967 R27 1.90572 -0.00036 -0.00000 -0.00050 -0.00050 1.90522 R28 2.79710 0.00158 0.00013 0.00547 0.00560 2.80270 R29 2.68672 0.00087 0.00113 0.00041 0.00155 2.68827 R30 2.57119 -0.00066 0.00030 0.00041 0.00072 2.57191 R31 2.56319 -0.00053 -0.00031 -0.00148 -0.00180 2.56139 R32 2.50719 -0.00022 -0.00004 0.00039 0.00033 2.50753 R33 2.88274 0.00044 0.00034 -0.00042 -0.00008 2.88266 R34 2.07017 -0.00008 0.00007 0.00002 0.00009 2.07026 R35 2.06937 -0.00001 0.00015 -0.00003 0.00012 2.06949 R36 2.93258 -0.00014 0.00121 0.00110 0.00222 2.93480 R37 2.06809 0.00021 -0.00051 0.00003 -0.00048 2.06762 R38 2.89180 0.00064 -0.00054 -0.00108 -0.00153 2.89026 R39 2.06586 -0.00007 0.00025 0.00029 0.00055 2.06641 R40 2.91257 -0.00123 0.00193 0.00146 0.00336 2.91593 R41 2.08180 -0.00021 -0.00063 -0.00082 -0.00146 2.08034 R42 2.08144 -0.00016 0.00002 -0.00053 -0.00051 2.08094 R43 2.70512 -0.00063 0.00054 -0.00040 0.00013 2.70525 R44 2.57137 0.00059 -0.00051 0.00078 0.00027 2.57164 R45 2.04633 -0.00083 0.00080 0.00038 0.00117 2.04750 R46 2.04717 -0.00028 -0.00001 -0.00061 -0.00062 2.04655 A1 1.72391 -0.00069 -0.00048 -0.00296 -0.00344 1.72046 A2 1.82802 0.00002 -0.00011 0.00351 0.00341 1.83143 A3 1.99951 -0.00035 -0.00151 -0.00261 -0.00411 1.99539 A4 1.82821 0.00199 0.00180 0.00264 0.00443 1.83265 A5 1.97065 0.00000 -0.00043 0.00389 0.00346 1.97411 A6 2.07314 -0.00080 0.00073 -0.00398 -0.00325 2.06989 A7 1.72373 -0.00012 0.00016 -0.00410 -0.00393 1.71980 A8 1.82331 -0.00027 0.00092 0.00071 0.00164 1.82495 A9 1.97389 -0.00006 -0.00075 0.00068 -0.00007 1.97382 A10 1.76494 0.00070 -0.00079 0.00230 0.00152 1.76646 A11 2.07649 0.00005 0.00012 0.00110 0.00122 2.07770 A12 2.05525 -0.00027 0.00038 -0.00106 -0.00067 2.05458 A13 1.80199 -0.00024 0.00031 0.00167 0.00198 1.80397 A14 1.78932 -0.00010 -0.00058 -0.00017 -0.00074 1.78858 A15 1.98153 0.00096 0.00144 0.00182 0.00326 1.98480 A16 1.85215 -0.00014 -0.00003 -0.00110 -0.00113 1.85102 A17 1.99011 -0.00042 -0.00128 -0.00093 -0.00222 1.98789 A18 2.02421 -0.00009 0.00017 -0.00105 -0.00088 2.02332 A19 2.19202 0.00090 0.00107 -0.00517 -0.00410 2.18792 A20 2.24210 0.00447 0.00575 0.00725 0.01301 2.25510 A21 2.08528 0.00006 0.00131 -0.00290 -0.00159 2.08369 A22 1.98059 0.00059 0.00182 0.00258 0.00440 1.98499 A23 1.97119 -0.00048 -0.00054 -0.00394 -0.00448 1.96670 A24 2.00433 -0.00050 -0.00004 0.00005 0.00001 2.00433 A25 1.95190 -0.00032 -0.00035 -0.00236 -0.00271 1.94919 A26 1.82658 0.00017 0.00263 0.00008 0.00271 1.82928 A27 1.82349 0.00136 -0.00374 0.00746 0.00373 1.82722 A28 1.93706 0.00007 -0.00089 0.00126 0.00071 1.93777 A29 2.04294 0.00003 0.00001 0.00049 0.00050 2.04344 A30 2.10503 0.00004 0.00007 0.00026 0.00034 2.10537 A31 2.06225 -0.00004 -0.00018 -0.00048 -0.00066 2.06160 A32 2.02627 0.00045 -0.00133 -0.00253 -0.00404 2.02224 A33 2.13836 0.00015 0.00086 0.00334 0.00400 2.14236 A34 2.11816 -0.00060 0.00027 -0.00134 -0.00121 2.11695 A35 2.09329 0.00028 -0.00064 0.00071 0.00005 2.09334 A36 1.87148 0.00166 -0.00054 0.00015 -0.00038 1.87110 A37 1.91097 -0.00069 -0.00085 0.00193 0.00108 1.91205 A38 1.89682 -0.00018 -0.00068 -0.00156 -0.00224 1.89458 A39 1.92314 -0.00033 0.00136 0.00185 0.00320 1.92634 A40 1.95338 -0.00058 0.00071 -0.00124 -0.00053 1.95286 A41 1.90730 0.00014 -0.00007 -0.00107 -0.00115 1.90615 A42 1.90621 0.00091 0.00054 0.00647 0.00701 1.91322 A43 1.87086 -0.00075 0.00140 -0.00256 -0.00111 1.86975 A44 1.92585 0.00019 -0.00091 -0.00235 -0.00329 1.92257 A45 1.97834 0.00051 -0.00164 -0.00001 -0.00168 1.97666 A46 1.86357 -0.00020 -0.00137 0.00007 -0.00128 1.86229 A47 1.91944 -0.00064 0.00194 -0.00162 0.00031 1.91976 A48 1.93475 0.00038 -0.00202 -0.00089 -0.00297 1.93178 A49 1.84315 -0.00006 0.00117 -0.00018 0.00119 1.84434 A50 1.86377 0.00011 0.00021 0.00127 0.00139 1.86516 A51 1.95998 0.00024 0.00090 0.00012 0.00096 1.96094 A52 1.91055 -0.00004 -0.00111 0.00173 0.00067 1.91122 A53 1.94854 -0.00063 0.00086 -0.00210 -0.00128 1.94727 A54 1.98768 -0.00016 0.00003 0.00085 0.00084 1.98852 A55 1.91771 -0.00177 0.00227 -0.00667 -0.00442 1.91329 A56 1.94429 0.00099 -0.00270 0.00357 0.00088 1.94517 A57 1.77641 0.00114 0.00084 0.00255 0.00343 1.77983 A58 1.90164 -0.00037 0.00048 -0.00142 -0.00094 1.90070 A59 1.92944 0.00016 -0.00060 0.00097 0.00037 1.92981 A60 1.90326 0.00054 0.00136 0.00066 0.00199 1.90524 A61 1.91435 -0.00036 -0.00009 0.00090 0.00078 1.91513 A62 1.93730 -0.00003 -0.00151 0.00179 0.00031 1.93761 A63 1.78446 -0.00046 0.00075 -0.00214 -0.00122 1.78323 A64 1.96241 -0.00007 -0.00030 -0.00135 -0.00171 1.96070 A65 1.95599 0.00036 0.00002 -0.00010 -0.00015 1.95584 A66 2.05883 0.00016 -0.00094 -0.00208 -0.00301 2.05582 A67 2.15995 -0.00020 0.00058 0.00139 0.00198 2.16193 A68 2.06413 0.00008 0.00030 0.00075 0.00107 2.06520 A69 2.03773 -0.00011 0.00021 0.00038 0.00060 2.03833 A70 2.09266 0.00018 -0.00074 0.00024 -0.00049 2.09217 A71 2.15263 -0.00007 0.00052 -0.00061 -0.00011 2.15251 A72 2.10225 0.00040 -0.00063 0.00075 0.00015 2.10240 A73 2.02991 -0.00049 -0.00005 -0.00088 -0.00094 2.02897 A74 2.15088 0.00009 0.00066 0.00013 0.00078 2.15166 A75 2.03548 -0.00010 0.00036 -0.00018 0.00017 2.03565 A76 2.14527 -0.00018 -0.00082 -0.00169 -0.00251 2.14276 A77 2.10241 0.00028 0.00046 0.00184 0.00230 2.10472 D1 -2.94238 0.00161 0.00521 0.05298 0.05819 -2.88419 D2 1.45802 -0.00029 0.00349 0.05027 0.05376 1.51178 D3 -0.84380 0.00103 0.00373 0.05460 0.05834 -0.78545 D4 -1.95029 0.00011 0.00121 -0.00722 -0.00600 -1.95629 D5 -0.06765 0.00040 0.00139 -0.00380 -0.00242 -0.07007 D6 2.21308 0.00093 0.00345 -0.00412 -0.00067 2.21241 D7 2.17863 -0.00006 -0.01176 -0.03931 -0.05106 2.12757 D8 0.37337 0.00002 -0.01180 -0.03814 -0.04995 0.32342 D9 -1.84583 -0.00116 -0.01336 -0.04282 -0.05618 -1.90200 D10 -1.89518 -0.00048 -0.01124 -0.04430 -0.05553 -1.95071 D11 -0.08061 0.00017 -0.01180 -0.04295 -0.05476 -0.13537 D12 2.17549 -0.00043 -0.01110 -0.04331 -0.05441 2.12108 D13 3.04021 0.00029 -0.00086 0.01444 0.01358 3.05379 D14 1.17734 0.00044 -0.00170 0.01423 0.01253 1.18988 D15 -1.10290 0.00015 -0.00161 0.01279 0.01118 -1.09173 D16 1.26454 -0.00048 -0.00443 -0.00090 -0.00532 1.25922 D17 3.04800 -0.00045 -0.00425 -0.00437 -0.00862 3.03938 D18 -0.94175 0.00003 -0.00449 -0.00165 -0.00614 -0.94789 D19 -2.44857 0.00021 0.01013 0.04185 0.05198 -2.39659 D20 1.91214 0.00048 0.01025 0.04255 0.05280 1.96495 D21 -0.28492 0.00009 0.00959 0.04290 0.05249 -0.23243 D22 -0.99774 0.00038 0.00014 0.00585 0.00599 -0.99176 D23 0.87761 0.00013 -0.00038 0.00592 0.00554 0.88315 D24 3.12744 -0.00041 -0.00112 0.00298 0.00186 3.12930 D25 -2.33806 -0.00041 0.00095 0.02493 0.02588 -2.31219 D26 2.06069 -0.00007 0.00083 0.02353 0.02436 2.08506 D27 -0.16902 0.00067 0.00245 0.02648 0.02892 -0.14010 D28 -3.12525 -0.00018 -0.01155 -0.03384 -0.04537 3.11256 D29 1.07158 -0.00035 -0.01237 -0.03722 -0.04959 1.02199 D30 -1.01061 -0.00001 -0.01136 -0.03612 -0.04749 -1.05811 D31 0.80410 -0.00055 -0.00291 -0.00528 -0.00820 0.79590 D32 2.78372 -0.00036 -0.00043 -0.00588 -0.00628 2.77744 D33 -1.35519 -0.00072 -0.00141 -0.00687 -0.00830 -1.36349 D34 2.46561 0.00015 0.00231 0.03309 0.03547 2.50109 D35 0.52466 0.00059 0.00075 0.03481 0.03549 0.56015 D36 -1.64629 0.00041 0.00185 0.03306 0.03491 -1.61137 D37 -2.23310 -0.00049 0.00728 0.00469 0.01195 -2.22115 D38 -0.08325 0.00021 0.00648 0.00696 0.01342 -0.06983 D39 2.00666 -0.00090 0.00915 0.00212 0.01127 2.01793 D40 1.82296 0.00039 -0.00178 -0.00772 -0.00952 1.81344 D41 -0.30403 -0.00008 -0.00247 -0.00726 -0.00974 -0.31377 D42 -2.38032 0.00062 -0.00415 -0.00537 -0.00954 -2.38986 D43 0.17207 0.00005 0.00081 0.00026 0.00107 0.17314 D44 -2.98851 -0.00005 0.00009 0.00092 0.00101 -2.98750 D45 2.90534 0.00011 0.00057 0.00085 0.00142 2.90676 D46 -0.25523 0.00001 -0.00016 0.00152 0.00136 -0.25387 D47 -2.97726 -0.00099 0.01172 -0.00102 0.01072 -2.96654 D48 1.22138 -0.00100 0.01063 -0.00226 0.00836 1.22974 D49 -0.89483 -0.00038 0.01015 -0.00027 0.00987 -0.88496 D50 0.13460 -0.00116 0.00063 -0.02096 -0.02031 0.11429 D51 -1.94994 -0.00116 -0.00047 -0.02220 -0.02268 -1.97262 D52 2.21703 -0.00054 -0.00094 -0.02021 -0.02116 2.19587 D53 -0.07818 0.00054 -0.00538 -0.00784 -0.01311 -0.09129 D54 3.08801 -0.00097 -0.00457 -0.01083 -0.01524 3.07277 D55 3.09277 0.00069 0.00562 0.01176 0.01734 3.11011 D56 -0.02422 -0.00082 0.00644 0.00878 0.01521 -0.00902 D57 -3.11050 0.00050 0.00731 0.01210 0.01955 -3.09095 D58 0.01311 0.00033 0.00635 0.01263 0.01910 0.03221 D59 -0.00017 0.00035 -0.00429 -0.00889 -0.01317 -0.01334 D60 3.12344 0.00018 -0.00525 -0.00836 -0.01363 3.10981 D61 -3.08567 -0.00085 -0.00388 -0.00692 -0.01073 -3.09640 D62 0.02979 0.00076 -0.00477 -0.00380 -0.00854 0.02125 D63 3.10940 -0.00034 0.00035 -0.00017 0.00017 3.10957 D64 -0.01250 -0.00024 0.00112 -0.00087 0.00024 -0.01226 D65 0.94612 0.00024 0.00118 -0.01620 -0.01510 0.93102 D66 3.00319 0.00058 0.00191 -0.01694 -0.01495 2.98824 D67 -1.10541 -0.00010 0.00285 -0.01828 -0.01543 -1.12084 D68 3.02465 0.00020 0.00060 -0.01275 -0.01223 3.01242 D69 -1.20146 0.00054 0.00133 -0.01349 -0.01209 -1.21355 D70 0.97312 -0.00014 0.00227 -0.01484 -0.01256 0.96056 D71 -1.13247 -0.00026 0.00194 -0.01367 -0.01181 -1.14427 D72 0.92461 0.00008 0.00266 -0.01440 -0.01166 0.91294 D73 3.09919 -0.00059 0.00361 -0.01575 -0.01214 3.08705 D74 2.48999 -0.00133 -0.00490 -0.00978 -0.01467 2.47532 D75 0.42741 0.00015 -0.00812 -0.00380 -0.01191 0.41550 D76 -1.61099 -0.00044 -0.00805 -0.00557 -0.01362 -1.62461 D77 -1.68853 -0.00039 -0.00426 -0.00345 -0.00770 -1.69623 D78 2.53208 0.00109 -0.00748 0.00254 -0.00494 2.52714 D79 0.49368 0.00050 -0.00741 0.00076 -0.00665 0.48702 D80 0.39598 -0.00075 -0.00571 -0.00450 -0.01022 0.38575 D81 -1.66661 0.00073 -0.00893 0.00148 -0.00746 -1.67407 D82 2.57818 0.00014 -0.00886 -0.00029 -0.00918 2.56900 D83 -1.46737 0.00037 -0.00360 0.00339 -0.00024 -1.46761 D84 0.55853 -0.00004 -0.00277 0.00362 0.00085 0.55938 D85 2.65937 0.00007 -0.00244 0.00154 -0.00091 2.65846 D86 2.70517 -0.00020 -0.00243 0.00451 0.00208 2.70725 D87 -1.55212 -0.00061 -0.00159 0.00475 0.00317 -1.54895 D88 0.54872 -0.00050 -0.00127 0.00267 0.00141 0.55014 D89 0.55172 0.00016 -0.00230 0.00373 0.00145 0.55317 D90 2.57762 -0.00026 -0.00147 0.00397 0.00254 2.58016 D91 -1.60473 -0.00015 -0.00114 0.00188 0.00078 -1.60394 D92 -0.67856 0.00039 0.00708 0.00020 0.00728 -0.67128 D93 -2.69641 0.00015 0.00517 0.00015 0.00531 -2.69110 D94 1.48148 0.00034 0.00508 0.00308 0.00814 1.48962 D95 1.43351 0.00002 0.00858 -0.00050 0.00809 1.44160 D96 -0.58434 -0.00022 0.00668 -0.00054 0.00612 -0.57822 D97 -2.68964 -0.00004 0.00658 0.00239 0.00895 -2.68069 D98 -2.83156 0.00025 0.00932 -0.00040 0.00894 -2.82262 D99 1.43378 0.00001 0.00742 -0.00044 0.00697 1.44075 D100 -0.67152 0.00019 0.00732 0.00249 0.00980 -0.66172 D101 -3.13320 -0.00014 0.00192 0.00020 0.00211 -3.13109 D102 0.01571 0.00015 0.00283 0.00399 0.00682 0.02253 D103 -0.01189 -0.00024 0.00114 0.00093 0.00205 -0.00984 D104 3.13701 0.00005 0.00205 0.00471 0.00677 -3.13940 D105 0.01751 0.00017 0.00050 0.00398 0.00451 0.02203 D106 -3.13120 -0.00011 -0.00038 0.00028 -0.00011 -3.13132 D107 -3.10481 0.00036 0.00153 0.00342 0.00502 -3.09979 D108 0.02966 0.00008 0.00065 -0.00028 0.00040 0.03005 Item Value Threshold Converged? Maximum Force 0.004470 0.002500 NO RMS Force 0.000676 0.001667 YES Maximum Displacement 0.224455 0.010000 NO RMS Displacement 0.061418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.904610 0.000000 3 P 2.953232 5.394599 0.000000 4 O 1.620049 1.649211 3.761362 0.000000 5 O 1.651777 4.084380 1.617328 2.480111 0.000000 6 O 3.709983 1.597552 5.771394 2.460549 4.803372 7 O 1.589252 3.581552 3.099925 2.545040 2.571612 8 O 3.007100 1.609823 5.878175 2.578070 4.563237 9 O 4.014648 6.593533 1.590188 4.967147 2.516547 10 O 3.831259 5.581125 1.603968 4.001063 2.511872 11 O 8.668499 6.966047 10.490500 7.935372 9.932443 12 O 8.279849 6.265770 9.805005 7.169684 9.269366 13 O 5.581592 4.276834 7.066097 4.780443 6.607539 14 O 1.472372 3.343033 4.001428 2.599561 2.608684 15 O 3.931406 1.471139 6.254230 2.605239 4.835671 16 O 3.274101 5.774364 1.484890 4.281105 2.598617 17 O 8.302875 7.468753 9.893579 8.063514 9.567779 18 N 6.904843 7.535113 8.367589 7.582561 8.139730 19 N 6.039364 5.343799 7.707301 5.803298 7.301208 20 N 7.309699 7.179965 8.882372 7.512852 8.601735 21 C 5.034182 2.630610 7.191367 3.856220 6.230288 22 C 6.491596 5.286080 8.077419 5.892705 7.649095 23 C 5.909946 3.913636 7.638936 4.792074 6.956540 24 C 7.306914 5.567975 9.217827 6.541842 8.583887 25 C 7.277321 5.154909 9.118933 6.214237 8.421790 26 C 7.226048 6.666545 8.839715 7.138981 8.507840 27 C 6.330648 6.600093 7.904798 6.759105 7.615519 28 C 4.803027 4.552673 6.541835 4.792963 6.097541 29 C 4.929695 5.272207 6.610776 5.335510 6.233517 30 H 2.191316 4.481604 2.525725 3.256101 2.542853 31 H 2.978849 2.181214 5.929262 2.871082 4.503380 32 H 4.313651 6.677982 2.185721 5.076399 2.714000 33 H 4.359614 5.975486 2.161852 4.473933 3.254349 34 H 8.765691 7.345196 10.516550 8.200271 10.042959 35 H 8.926860 6.997120 10.481567 7.915920 9.979424 36 H 7.908529 8.478679 9.289763 8.563928 9.121770 37 H 6.504733 7.500424 7.835495 7.375415 7.656457 38 H 5.610683 2.873634 7.791835 4.267912 6.726939 39 H 5.120699 2.873509 7.533286 4.196843 6.510239 40 H 7.274117 6.237870 8.559717 6.707601 8.308560 41 H 6.149955 4.178650 7.575246 4.885066 6.976880 42 H 7.016107 5.238101 9.196019 6.341602 8.424015 43 H 7.632103 5.217854 9.682828 6.490014 8.833720 44 H 3.980928 3.610134 5.768679 3.783757 5.239399 45 H 4.217648 5.069010 5.890227 4.909338 5.495555 6 7 8 9 10 6 O 0.000000 7 O 3.766526 0.000000 8 O 2.478650 3.424569 0.000000 9 O 7.186525 4.413258 7.014232 0.000000 10 O 5.738481 4.020107 6.439877 2.551912 0.000000 11 O 5.648583 7.890936 6.743627 12.036738 10.504520 12 O 4.780710 7.751252 6.671075 11.365787 9.442077 13 O 2.751712 4.827019 4.523450 8.636499 6.964312 14 O 4.506602 2.633169 2.935336 4.659861 5.071174 15 O 2.645444 4.911034 2.637970 7.279115 6.280167 16 O 5.904628 2.676498 5.981501 2.578123 2.619233 17 O 6.293337 7.157186 6.887840 11.377590 10.198512 18 N 7.129673 5.640016 6.392499 9.467756 9.340635 19 N 4.228075 4.939553 4.840437 9.197836 8.041613 20 N 6.354772 6.041439 6.278119 10.223189 9.516782 21 C 1.448223 4.967776 3.078126 8.621171 7.141321 22 C 3.887298 5.568734 5.163945 9.633495 8.130245 23 C 2.394012 5.519869 4.393848 9.166518 7.420699 24 C 4.262823 6.615098 5.385643 10.749841 9.258447 25 C 3.769803 6.826775 5.387811 10.650453 8.936590 26 C 5.619656 6.036581 5.983712 10.285764 9.265955 27 C 6.003244 5.048825 5.595232 9.161144 8.699375 28 C 3.709726 3.654414 3.933021 7.981503 7.044859 29 C 4.751855 3.671157 4.358160 7.910080 7.385131 30 H 4.584439 0.999066 4.420842 3.826661 3.575114 31 H 3.369415 3.675078 0.976547 6.884529 6.641484 32 H 7.385052 4.987527 7.232707 0.973609 2.719369 33 H 5.878888 4.215775 6.820063 3.207679 0.973336 34 H 6.056587 7.844742 6.978286 12.052273 10.627386 35 H 5.525024 8.289734 7.233104 12.054139 10.190120 36 H 8.000851 6.617483 7.335710 10.380912 10.242149 37 H 7.258177 5.260510 6.346138 8.822380 8.929050 38 H 2.087942 5.790461 3.539529 9.156091 7.638259 39 H 2.075050 4.980471 2.708994 8.928072 7.698896 40 H 4.774322 6.233589 6.199428 10.131736 8.520923 41 H 2.667091 5.856522 4.995017 9.095360 7.130058 42 H 4.173100 6.414968 4.793576 10.671767 9.391851 43 H 4.046605 7.369408 5.427806 11.167329 9.520312 44 H 2.730904 2.973693 3.260559 7.249784 6.163272 45 H 4.842549 2.975644 4.094859 7.081903 6.841046 11 12 13 14 15 11 O 0.000000 12 O 2.640858 0.000000 13 O 3.552435 3.001782 0.000000 14 O 9.277868 9.127937 6.527304 0.000000 15 O 7.779455 6.825792 5.355113 4.122588 0.000000 16 O 9.970309 9.570624 6.685681 4.322922 6.884435 17 O 2.706596 4.824970 4.046538 8.873606 8.632534 18 N 6.842639 8.487859 6.217929 7.026121 8.903948 19 N 3.357660 4.462865 2.364703 6.691272 6.618276 20 N 4.692486 6.532212 4.739805 7.698844 8.503373 21 C 4.523985 3.717722 2.441194 5.649869 3.299269 22 C 2.480142 3.008126 1.409934 7.287158 6.392153 23 C 3.606086 2.400166 1.441821 6.747418 4.657838 24 C 1.403716 2.419882 2.385293 7.922596 6.427080 25 C 2.409618 1.414622 2.368450 7.984935 5.762445 26 C 3.416854 5.195999 3.659524 7.762702 7.926283 27 C 5.598193 7.136591 4.884904 6.634047 7.977242 28 C 4.597001 5.359079 2.702675 5.425442 5.943397 29 C 5.613538 6.669244 4.058735 5.328497 6.687662 30 H 8.518544 8.351189 5.389773 3.247368 5.763804 31 H 7.633031 7.629217 5.486542 2.439810 2.875994 32 H 12.486234 11.669524 9.052444 4.875898 7.174990 33 H 10.246972 9.172094 6.720588 5.696239 6.781864 34 H 0.988151 3.459169 3.808439 9.360953 8.288108 35 H 2.014405 0.979056 3.489789 9.732014 7.619612 36 H 7.091763 8.936131 6.866464 8.032576 9.838719 37 H 7.649814 9.114599 6.638806 6.554749 8.876771 38 H 5.051703 3.942471 3.385130 6.131060 3.017762 39 H 4.263155 4.121521 2.772380 5.514039 3.638882 40 H 2.547907 3.053148 2.061098 8.166860 7.344206 41 H 4.363609 2.499442 2.046816 7.121060 4.756713 42 H 2.076664 3.352199 2.907988 7.440654 6.080819 43 H 2.909712 2.081135 3.306478 8.195099 5.586145 44 H 4.932129 5.159247 2.271634 4.759040 5.023067 45 H 6.594386 7.459126 4.690409 4.507376 6.488150 16 17 18 19 20 16 O 0.000000 17 O 9.037486 0.000000 18 N 7.247973 4.579664 0.000000 19 N 6.964912 2.283074 4.054489 0.000000 20 N 7.870015 2.292309 2.288460 2.385535 0.000000 21 C 7.223041 5.642464 7.240384 3.914466 6.109121 22 C 7.509556 2.661293 5.532428 1.483124 3.706833 23 C 7.508859 4.909152 7.295939 3.452738 5.808485 24 C 8.781298 2.955169 6.318827 2.535810 4.396811 25 C 8.905016 4.424182 7.607149 3.679963 5.813767 26 C 7.954052 1.241643 3.542493 1.422574 1.355427 27 C 6.872565 3.477878 1.360017 2.694758 1.326927 28 C 5.797664 3.528197 3.623881 1.360998 2.772827 29 C 5.696993 4.028767 2.416287 2.362618 2.428491 30 H 1.757054 7.606790 5.868110 5.462481 6.407331 31 H 6.120045 7.676439 6.712278 5.661373 6.877977 32 H 3.433108 12.002405 10.245911 9.781339 10.934432 33 H 2.652568 9.870107 9.198411 7.802952 9.266576 34 H 9.866267 1.802921 6.164602 3.018333 3.936854 35 H 10.139537 4.351344 8.379385 4.466664 6.287903 36 H 8.117755 4.639653 1.010553 4.596031 2.441341 37 H 6.691938 5.477413 1.008199 4.660270 3.203726 38 H 7.990939 6.520373 8.256096 4.948058 7.115080 39 H 7.449415 5.175367 6.550906 3.521242 5.481872 40 H 7.901591 2.506149 5.875171 2.080740 3.898660 41 H 7.568289 5.762179 8.183183 4.337656 6.719632 42 H 8.780318 3.161527 5.909240 2.580550 4.186360 43 H 9.577297 5.142189 8.202423 4.470817 6.484118 44 H 5.206373 4.363363 4.556159 2.081045 3.853604 45 H 4.981152 5.111662 2.708609 3.347035 3.409215 21 22 23 24 25 21 C 0.000000 22 C 3.294504 0.000000 23 C 1.525437 2.350644 0.000000 24 C 3.178296 1.553028 2.390696 0.000000 25 C 2.537887 2.405715 1.529462 1.543044 0.000000 26 C 5.193088 2.462572 4.680413 3.135946 4.557849 27 C 6.024904 4.173481 5.974212 5.009189 6.275320 28 C 3.825641 2.497161 3.775491 3.556246 4.428004 29 C 4.997707 3.741004 5.112718 4.708326 5.715257 30 H 5.809746 6.117031 6.208360 7.296719 7.532960 31 H 4.008747 6.093671 5.361937 6.297976 6.329985 32 H 8.831240 10.127254 9.448852 11.167946 10.953364 33 H 7.215981 7.851231 7.296006 9.069502 8.780830 34 H 5.071587 2.501484 4.187308 1.912064 3.216908 35 H 4.414425 3.086061 3.140901 2.333437 1.913699 36 H 8.014401 6.031440 7.964703 6.756042 8.135466 37 H 7.550912 6.133981 7.721156 7.004577 8.194418 38 H 1.095536 4.217804 2.165785 3.826324 2.869173 39 H 1.095125 3.209388 2.184473 2.919822 2.757379 40 H 4.241457 1.094136 3.061240 2.184269 2.950622 41 H 2.153272 3.157409 1.093499 3.316521 2.182824 42 H 3.064632 2.175204 2.823261 1.100869 2.187821 43 H 2.640003 3.364583 2.198229 2.206812 1.101185 44 H 3.120949 2.657105 3.220930 3.706952 4.202344 45 H 5.344160 4.621795 5.669771 5.589780 6.451908 26 27 28 29 30 26 C 0.000000 27 C 2.322320 0.000000 28 C 2.426375 2.376540 0.000000 29 C 2.790101 1.431558 1.360851 0.000000 30 H 6.481034 5.387155 4.208757 4.107333 0.000000 31 H 6.725629 6.081014 4.671570 4.876173 4.632030 32 H 10.931514 9.890536 8.580371 8.591925 4.534332 33 H 8.985058 8.523726 6.895020 7.274682 3.676176 34 H 2.710369 4.975155 4.344009 5.202972 8.413436 35 H 4.937027 7.053868 5.545277 6.782405 8.875944 36 H 3.794231 2.030323 4.402891 3.312768 6.804229 37 H 4.371182 2.064768 3.965369 2.626735 5.398614 38 H 6.171161 7.060109 4.907320 6.048444 6.648442 39 H 4.671286 5.388170 3.422570 4.460246 5.883399 40 H 2.623967 4.552294 3.198833 4.321983 6.652050 41 H 5.577840 6.862892 4.598346 5.939256 6.462498 42 H 3.126089 4.675497 3.380782 4.376458 7.181975 43 H 5.291105 6.915763 5.128417 6.350491 8.155600 44 H 3.381613 3.394022 1.083490 2.155013 3.624298 45 H 3.872965 2.213727 2.127165 1.082988 3.376940 31 32 33 34 35 31 H 0.000000 32 H 7.056743 0.000000 33 H 7.129077 3.525444 0.000000 34 H 7.840138 12.568949 10.333082 0.000000 35 H 8.184155 12.408236 9.885729 2.819354 0.000000 36 H 7.669457 11.181496 10.052204 6.317662 8.725399 37 H 6.555636 9.621482 8.832708 7.024963 9.089147 38 H 4.355062 9.260824 7.781369 5.732723 4.704223 39 H 3.610921 9.193229 7.803959 4.713410 4.628519 40 H 7.128041 10.663108 8.125452 2.406108 2.948842 41 H 5.936497 9.313693 6.967756 4.989669 3.409410 42 H 5.637129 11.081908 9.300366 2.408016 3.311999 43 H 6.308152 11.405740 9.454991 3.804842 2.503464 44 H 4.068817 7.777671 6.065376 4.876330 5.532740 45 H 4.442740 7.777110 6.822083 6.242560 7.664562 36 37 38 39 40 36 H 0.000000 37 H 1.731504 0.000000 38 H 9.025668 8.564072 0.000000 39 H 7.307925 6.899475 1.785826 0.000000 40 H 6.249000 6.523146 5.109497 4.269808 0.000000 41 H 8.863660 8.560549 2.462810 3.077563 3.624143 42 H 6.385768 6.577712 3.698604 2.444225 3.026153 43 H 8.741197 8.785578 2.594205 2.751572 3.993289 44 H 5.398294 4.747235 4.200256 2.938067 3.449371 45 H 3.703967 2.502526 6.354976 4.843826 5.248479 41 42 43 44 45 41 H 0.000000 42 H 3.875728 0.000000 43 H 2.768188 2.436357 0.000000 44 H 3.922288 3.595479 4.876153 0.000000 45 H 6.425997 5.202060 7.033526 2.506847 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.933795 0.014663 0.877527 2 15 0 -1.020728 -2.132031 1.288180 3 15 0 -4.759081 0.748484 -1.325065 4 8 0 -2.269667 -1.410805 0.488255 5 8 0 -4.313148 -0.101961 -0.023667 6 8 0 0.095376 -2.000958 0.152703 7 8 0 -2.044243 1.098756 0.129755 8 8 0 -0.523517 -1.024255 2.345130 9 8 0 -6.295520 1.056173 -1.054173 10 8 0 -4.726104 -0.355299 -2.488376 11 8 0 5.580494 -0.828619 -0.514815 12 8 0 4.376228 -2.777186 -1.828954 13 8 0 2.120961 -0.862331 -1.321219 14 8 0 -3.196235 0.188969 2.315798 15 8 0 -1.360590 -3.466861 1.804874 16 8 0 -3.934554 1.961376 -1.557329 17 8 0 5.044479 1.824247 -0.540316 18 7 0 2.079930 4.734857 1.386630 19 7 0 2.873435 1.149316 -0.331835 20 7 0 3.570344 3.314352 0.387690 21 6 0 1.452954 -2.415862 0.439387 22 6 0 3.268864 -0.095518 -1.034460 23 6 0 2.265783 -2.212041 -0.835259 24 6 0 4.222446 -0.993870 -0.200468 25 6 0 3.765060 -2.410375 -0.607038 26 6 0 3.896675 2.125002 -0.174570 27 6 0 2.327531 3.534478 0.797197 28 6 0 1.598188 1.389924 0.078247 29 6 0 1.274522 2.573480 0.666763 30 1 0 -2.560799 1.678309 -0.499071 31 1 0 -1.151326 -0.898756 3.082524 32 1 0 -6.851049 0.269589 -0.910689 33 1 0 -4.255095 -0.032844 -3.276765 34 1 0 5.712396 0.149710 -0.558605 35 1 0 5.247811 -2.331451 -1.814294 36 1 0 2.809823 5.431874 1.335241 37 1 0 1.133383 5.048125 1.536217 38 1 0 1.459729 -3.471783 0.731250 39 1 0 1.834653 -1.810385 1.268243 40 1 0 3.759812 0.210070 -1.963286 41 1 0 1.887473 -2.873825 -1.619264 42 1 0 4.032675 -0.818395 0.869629 43 1 0 3.974214 -3.153777 0.177957 44 1 0 0.878005 0.602309 -0.108698 45 1 0 0.262570 2.763516 1.002475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1949325 0.0797810 0.0674588 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3826.9624799271 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28890406 A.U. after 12 cycles Convg = 0.5506D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002826191 RMS 0.000607894 Step number 31 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00423 0.00608 0.00819 0.00922 Eigenvalues --- 0.01098 0.01370 0.01752 0.02325 0.02580 Eigenvalues --- 0.02602 0.02651 0.02874 0.02892 0.03156 Eigenvalues --- 0.03238 0.03403 0.03744 0.03835 0.04419 Eigenvalues --- 0.04798 0.05114 0.05197 0.05330 0.05418 Eigenvalues --- 0.05444 0.05486 0.05532 0.05592 0.05702 Eigenvalues --- 0.05917 0.06049 0.06206 0.06491 0.06882 Eigenvalues --- 0.07337 0.07732 0.08265 0.08969 0.11750 Eigenvalues --- 0.11957 0.13409 0.13736 0.13874 0.14361 Eigenvalues --- 0.14426 0.14660 0.14828 0.15134 0.15234 Eigenvalues --- 0.15569 0.15890 0.15982 0.15999 0.16003 Eigenvalues --- 0.16013 0.16074 0.16222 0.16687 0.16899 Eigenvalues --- 0.17248 0.17340 0.18648 0.19430 0.19874 Eigenvalues --- 0.20827 0.21389 0.21646 0.21857 0.22153 Eigenvalues --- 0.22411 0.22659 0.22789 0.22999 0.24436 Eigenvalues --- 0.24677 0.24952 0.25056 0.25844 0.26708 Eigenvalues --- 0.27237 0.28755 0.30360 0.32145 0.33776 Eigenvalues --- 0.33997 0.34257 0.34301 0.34387 0.34610 Eigenvalues --- 0.37596 0.39279 0.40365 0.41634 0.44425 Eigenvalues --- 0.47704 0.48704 0.48840 0.49827 0.51303 Eigenvalues --- 0.52418 0.53494 0.54526 0.58017 0.59234 Eigenvalues --- 0.60006 0.61066 0.61697 0.64864 0.66643 Eigenvalues --- 0.67972 0.72632 0.76257 0.77025 0.77180 Eigenvalues --- 0.78971 0.82438 0.92119 0.92854 0.93966 Eigenvalues --- 0.95447 0.97251 0.98403 0.99633 1.00076 Eigenvalues --- 1.00352 1.01753 1.02758 1.312851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.70151 -0.39411 -0.52670 0.18667 0.05077 DIIS coeff's: 0.11975 -0.11767 0.02211 -0.24068 0.09653 DIIS coeff's: 0.00108 0.11252 -0.25736 0.24558 Cosine: 0.228 > 0.000 Length: 3.690 GDIIS step was calculated using 14 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.09564228 RMS(Int)= 0.00200717 Iteration 2 RMS(Cart)= 0.00582126 RMS(Int)= 0.00025186 Iteration 3 RMS(Cart)= 0.00001274 RMS(Int)= 0.00025179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06145 -0.00174 -0.00209 -0.00109 -0.00318 3.05827 R2 3.12141 -0.00283 -0.00332 -0.00084 -0.00415 3.11725 R3 3.00325 -0.00004 0.00025 -0.00154 -0.00128 3.00197 R4 2.78238 -0.00013 -0.00010 0.00036 0.00025 2.78263 R5 3.11656 -0.00153 -0.00069 0.00058 -0.00011 3.11645 R6 3.01894 -0.00109 -0.00060 -0.00073 -0.00133 3.01761 R7 3.04212 0.00114 0.00014 0.00007 0.00021 3.04233 R8 2.78005 -0.00029 0.00008 0.00023 0.00032 2.78037 R9 3.05631 -0.00008 0.00005 -0.00117 -0.00111 3.05519 R10 3.00502 0.00067 0.00219 0.00057 0.00276 3.00778 R11 3.03106 0.00026 0.00133 -0.00002 0.00131 3.03237 R12 2.80604 -0.00071 -0.00181 0.00032 -0.00149 2.80455 R13 2.73675 0.00020 -0.00018 0.00044 0.00026 2.73701 R14 1.88796 -0.00147 -0.00252 0.00062 -0.00190 1.88606 R15 1.84541 -0.00054 0.00002 0.00064 0.00066 1.84607 R16 1.83986 -0.00064 -0.00067 -0.00006 -0.00074 1.83912 R17 1.83934 -0.00073 -0.00094 0.00006 -0.00088 1.83846 R18 2.65264 -0.00077 -0.00108 0.00110 0.00003 2.65267 R19 1.86734 -0.00127 -0.00210 -0.00100 -0.00310 1.86423 R20 2.67325 -0.00253 0.00083 -0.00250 -0.00167 2.67157 R21 1.85015 -0.00168 -0.00305 0.00095 -0.00211 1.84804 R22 2.66439 -0.00035 0.00117 -0.00101 0.00061 2.66500 R23 2.72465 -0.00028 0.00074 -0.00155 -0.00053 2.72411 R24 2.34636 -0.00189 -0.00178 -0.00054 -0.00232 2.34404 R25 2.57006 -0.00022 -0.00180 0.00007 -0.00173 2.56833 R26 1.90967 -0.00015 -0.00107 0.00029 -0.00078 1.90889 R27 1.90522 -0.00012 -0.00113 0.00031 -0.00082 1.90440 R28 2.80270 -0.00062 0.00345 0.00108 0.00453 2.80723 R29 2.68827 0.00089 0.00203 0.00163 0.00367 2.69194 R30 2.57191 -0.00139 0.00056 -0.00086 -0.00030 2.57161 R31 2.56139 0.00015 -0.00145 0.00007 -0.00137 2.56002 R32 2.50753 -0.00030 -0.00044 0.00013 -0.00031 2.50722 R33 2.88266 0.00045 0.00070 -0.00099 -0.00029 2.88237 R34 2.07026 -0.00010 -0.00009 -0.00010 -0.00019 2.07008 R35 2.06949 0.00002 0.00020 0.00027 0.00047 2.06996 R36 2.93480 -0.00069 0.00240 -0.00178 0.00064 2.93544 R37 2.06762 0.00025 0.00039 0.00015 0.00054 2.06816 R38 2.89026 0.00071 0.00164 0.00113 0.00252 2.89279 R39 2.06641 -0.00027 0.00034 -0.00046 -0.00012 2.06629 R40 2.91593 -0.00180 0.00177 -0.00138 -0.00004 2.91589 R41 2.08034 0.00020 0.00037 -0.00019 0.00018 2.08052 R42 2.08094 0.00003 -0.00164 0.00073 -0.00091 2.08003 R43 2.70525 -0.00052 -0.00022 -0.00023 -0.00045 2.70480 R44 2.57164 0.00034 0.00001 0.00029 0.00029 2.57192 R45 2.04750 -0.00095 -0.00030 -0.00023 -0.00054 2.04696 R46 2.04655 0.00000 -0.00113 0.00051 -0.00063 2.04593 A1 1.72046 0.00052 -0.00071 -0.00031 -0.00099 1.71947 A2 1.83143 0.00034 0.00046 0.00343 0.00390 1.83533 A3 1.99539 -0.00008 0.00061 -0.00147 -0.00083 1.99457 A4 1.83265 -0.00099 -0.00145 -0.00030 -0.00175 1.83089 A5 1.97411 0.00051 0.00479 0.00027 0.00511 1.97922 A6 2.06989 -0.00023 -0.00359 -0.00126 -0.00486 2.06503 A7 1.71980 -0.00040 -0.00196 -0.00435 -0.00631 1.71348 A8 1.82495 -0.00051 0.00233 0.00076 0.00312 1.82807 A9 1.97382 0.00045 -0.00203 0.00310 0.00109 1.97491 A10 1.76646 0.00059 0.00295 -0.00120 0.00176 1.76822 A11 2.07770 -0.00002 0.00175 -0.00052 0.00122 2.07892 A12 2.05458 -0.00018 -0.00256 0.00124 -0.00132 2.05326 A13 1.80397 0.00015 -0.00110 0.00226 0.00117 1.80515 A14 1.78858 0.00027 -0.00118 0.00147 0.00032 1.78891 A15 1.98480 -0.00069 0.00176 -0.00108 0.00066 1.98546 A16 1.85102 -0.00040 -0.00109 -0.00185 -0.00290 1.84811 A17 1.98789 0.00043 0.00157 -0.00129 0.00027 1.98816 A18 2.02332 0.00022 -0.00045 0.00084 0.00040 2.02372 A19 2.18792 0.00092 0.00332 0.00136 0.00469 2.19261 A20 2.25510 -0.00096 0.00050 0.00980 0.01030 2.26541 A21 2.08369 0.00054 -0.00059 0.00169 0.00109 2.08478 A22 1.98499 -0.00032 0.00095 0.00189 0.00284 1.98783 A23 1.96670 -0.00031 -0.00332 -0.00381 -0.00713 1.95957 A24 2.00433 -0.00045 -0.00086 -0.00113 -0.00200 2.00234 A25 1.94919 -0.00016 -0.00364 -0.00005 -0.00369 1.94550 A26 1.82928 -0.00064 0.00582 -0.00144 0.00438 1.83366 A27 1.82722 0.00002 0.00453 -0.00084 0.00369 1.83091 A28 1.93777 -0.00027 -0.00036 -0.00048 0.00198 1.93975 A29 2.04344 -0.00001 0.00182 -0.00037 0.00172 2.04516 A30 2.10537 0.00002 0.00146 0.00016 0.00188 2.10726 A31 2.06160 0.00002 0.00092 -0.00033 0.00088 2.06248 A32 2.02224 0.00184 -0.00117 0.00297 0.00188 2.02412 A33 2.14236 -0.00181 0.00087 -0.00314 -0.00220 2.14016 A34 2.11695 -0.00002 -0.00236 -0.00022 -0.00244 2.11451 A35 2.09334 0.00029 0.00062 0.00091 0.00161 2.09495 A36 1.87110 0.00137 0.00143 0.00403 0.00547 1.87657 A37 1.91205 -0.00043 -0.00157 0.00274 0.00115 1.91320 A38 1.89458 -0.00015 0.00051 -0.00162 -0.00109 1.89349 A39 1.92634 -0.00038 0.00151 0.00118 0.00269 1.92903 A40 1.95286 -0.00061 -0.00073 -0.00576 -0.00644 1.94641 A41 1.90615 0.00020 -0.00124 -0.00039 -0.00163 1.90451 A42 1.91322 -0.00072 0.00417 -0.00209 0.00144 1.91466 A43 1.86975 0.00013 -0.00424 0.00112 -0.00199 1.86776 A44 1.92257 0.00040 -0.00390 0.00263 -0.00150 1.92106 A45 1.97666 0.00084 0.00478 -0.00223 0.00222 1.97888 A46 1.86229 0.00013 -0.00142 0.00191 0.00079 1.86308 A47 1.91976 -0.00079 0.00043 -0.00123 -0.00102 1.91874 A48 1.93178 0.00065 -0.00251 -0.00143 -0.00427 1.92750 A49 1.84434 -0.00022 0.00282 -0.00186 0.00180 1.84614 A50 1.86516 -0.00012 0.00231 0.00067 0.00277 1.86793 A51 1.96094 -0.00006 0.00302 -0.00098 0.00172 1.96266 A52 1.91122 0.00004 -0.00074 0.00437 0.00381 1.91503 A53 1.94727 -0.00029 -0.00482 -0.00098 -0.00598 1.94129 A54 1.98852 -0.00019 0.00728 -0.00372 0.00338 1.99190 A55 1.91329 -0.00070 -0.00073 -0.00345 -0.00428 1.90901 A56 1.94517 0.00048 0.00268 0.00192 0.00462 1.94979 A57 1.77983 0.00029 0.00243 0.00007 0.00314 1.78297 A58 1.90070 0.00015 -0.00393 0.00272 -0.00119 1.89951 A59 1.92981 -0.00006 -0.00866 0.00242 -0.00629 1.92352 A60 1.90524 -0.00007 0.00069 0.00298 0.00370 1.90894 A61 1.91513 -0.00016 0.00099 -0.00206 -0.00137 1.91375 A62 1.93761 0.00024 -0.00046 0.00276 0.00238 1.93999 A63 1.78323 -0.00009 -0.00010 -0.00072 -0.00053 1.78270 A64 1.96070 0.00006 0.00143 -0.00181 -0.00055 1.96015 A65 1.95584 -0.00002 -0.00238 -0.00139 -0.00379 1.95205 A66 2.05582 0.00122 -0.00121 0.00194 0.00073 2.05656 A67 2.16193 -0.00066 0.00044 -0.00071 -0.00027 2.16166 A68 2.06520 -0.00052 0.00074 -0.00108 -0.00025 2.06495 A69 2.03833 -0.00030 0.00096 -0.00116 -0.00022 2.03812 A70 2.09217 0.00028 -0.00034 0.00105 0.00070 2.09287 A71 2.15251 0.00002 -0.00059 0.00009 -0.00047 2.15204 A72 2.10240 0.00044 0.00094 0.00115 0.00217 2.10457 A73 2.02897 -0.00055 -0.00114 -0.00119 -0.00228 2.02669 A74 2.15166 0.00011 0.00005 0.00009 0.00020 2.15186 A75 2.03565 -0.00022 0.00009 -0.00083 -0.00073 2.03491 A76 2.14276 0.00016 -0.00179 0.00030 -0.00150 2.14126 A77 2.10472 0.00006 0.00165 0.00055 0.00219 2.10690 D1 -2.88419 0.00020 0.04726 0.04681 0.09411 -2.79008 D2 1.51178 0.00099 0.04893 0.04639 0.09535 1.60713 D3 -0.78545 0.00108 0.05295 0.04630 0.09918 -0.68627 D4 -1.95629 0.00078 0.01046 0.00155 0.01202 -1.94427 D5 -0.07007 0.00107 0.01039 0.00503 0.01541 -0.05466 D6 2.21241 0.00035 0.00801 0.00334 0.01135 2.22376 D7 2.12757 -0.00032 0.01372 -0.05398 -0.04023 2.08735 D8 0.32342 -0.00066 0.01482 -0.05470 -0.03988 0.28355 D9 -1.90200 -0.00030 0.01226 -0.05385 -0.04162 -1.94363 D10 -1.95071 -0.00022 -0.01396 -0.04384 -0.05779 -2.00850 D11 -0.13537 0.00017 -0.01091 -0.04628 -0.05719 -0.19256 D12 2.12108 -0.00015 -0.01375 -0.04198 -0.05574 2.06534 D13 3.05379 -0.00012 0.01758 0.01161 0.02918 3.08297 D14 1.18988 0.00039 0.01496 0.01217 0.02714 1.21702 D15 -1.09173 0.00012 0.01448 0.01196 0.02644 -1.06529 D16 1.25922 -0.00026 0.00909 -0.01108 -0.00201 1.25721 D17 3.03938 -0.00064 0.00851 -0.01590 -0.00738 3.03200 D18 -0.94789 -0.00029 0.01157 -0.01675 -0.00516 -0.95306 D19 -2.39659 0.00031 0.00634 0.04849 0.05480 -2.34180 D20 1.96495 0.00060 0.00816 0.04926 0.05744 2.02238 D21 -0.23243 0.00054 0.00849 0.04782 0.05632 -0.17611 D22 -0.99176 -0.00020 0.01627 0.00003 0.01632 -0.97544 D23 0.88315 0.00002 0.01429 0.00186 0.01613 0.89928 D24 3.12930 0.00031 0.01399 0.00055 0.01453 -3.13936 D25 -2.31219 0.00029 0.02252 0.01975 0.04226 -2.26993 D26 2.08506 0.00016 0.02447 0.01734 0.04181 2.12686 D27 -0.14010 -0.00025 0.02360 0.01998 0.04358 -0.09652 D28 3.11256 0.00010 -0.01294 -0.01563 -0.02855 3.08401 D29 1.02199 -0.00001 -0.01475 -0.02094 -0.03567 0.98632 D30 -1.05811 0.00008 -0.01258 -0.02110 -0.03372 -1.09183 D31 0.79590 -0.00006 -0.02669 0.02169 -0.00511 0.79079 D32 2.77744 -0.00026 -0.01950 0.01741 -0.00200 2.77544 D33 -1.36349 -0.00050 -0.02923 0.01938 -0.00985 -1.37334 D34 2.50109 -0.00020 0.15968 -0.01371 0.14614 2.64723 D35 0.56015 0.00002 0.15904 -0.01335 0.14555 0.70570 D36 -1.61137 -0.00001 0.16177 -0.01204 0.14971 -1.46167 D37 -2.22115 -0.00066 -0.02233 0.01440 -0.00780 -2.22895 D38 -0.06983 0.00002 -0.01656 0.01112 -0.00547 -0.07530 D39 2.01793 -0.00063 -0.02082 0.01178 -0.00872 2.00921 D40 1.81344 0.00019 0.02387 -0.01435 0.00945 1.82290 D41 -0.31377 0.00003 0.01989 -0.01121 0.00868 -0.30509 D42 -2.38986 0.00053 0.02291 -0.00948 0.01332 -2.37654 D43 0.17314 0.00002 -0.00721 0.00267 -0.00449 0.16865 D44 -2.98750 -0.00005 -0.00530 0.00118 -0.00407 -2.99157 D45 2.90676 0.00010 0.00679 0.00113 0.00788 2.91464 D46 -0.25387 0.00003 0.00871 -0.00036 0.00830 -0.24557 D47 -2.96654 -0.00075 0.00945 -0.00980 0.00014 -2.96639 D48 1.22974 -0.00098 0.00896 -0.00830 0.00022 1.22996 D49 -0.88496 -0.00059 0.00624 -0.00670 -0.00041 -0.88537 D50 0.11429 -0.00068 -0.02209 -0.01714 -0.03880 0.07549 D51 -1.97262 -0.00091 -0.02257 -0.01565 -0.03872 -2.01134 D52 2.19587 -0.00052 -0.02529 -0.01405 -0.03935 2.15652 D53 -0.09129 0.00059 -0.01560 0.00494 -0.01060 -0.10189 D54 3.07277 -0.00078 -0.02466 -0.00224 -0.02679 3.04598 D55 3.11011 0.00059 0.01552 0.01228 0.02771 3.13782 D56 -0.00902 -0.00078 0.00646 0.00510 0.01152 0.00251 D57 -3.09095 0.00020 0.02435 0.00354 0.02792 -3.06302 D58 0.03221 0.00022 0.02792 0.00657 0.03451 0.06672 D59 -0.01334 0.00034 -0.00874 -0.00410 -0.01285 -0.02619 D60 3.10981 0.00035 -0.00517 -0.00107 -0.00625 3.10356 D61 -3.09640 -0.00077 -0.01111 -0.01011 -0.02125 -3.11765 D62 0.02125 0.00072 -0.00160 -0.00243 -0.00399 0.01726 D63 3.10957 -0.00032 0.00107 -0.00267 -0.00162 3.10795 D64 -0.01226 -0.00026 -0.00092 -0.00113 -0.00207 -0.01433 D65 0.93102 0.00014 -0.00114 -0.01185 -0.01330 0.91772 D66 2.98824 0.00026 0.00274 -0.01577 -0.01277 2.97547 D67 -1.12084 -0.00013 -0.00199 -0.01448 -0.01645 -1.13729 D68 3.01242 0.00023 -0.00130 -0.00546 -0.00706 3.00536 D69 -1.21355 0.00035 0.00257 -0.00939 -0.00653 -1.22008 D70 0.96056 -0.00003 -0.00215 -0.00810 -0.01022 0.95034 D71 -1.14427 -0.00020 -0.00228 -0.00909 -0.01167 -1.15595 D72 0.91294 -0.00008 0.00160 -0.01301 -0.01115 0.90180 D73 3.08705 -0.00046 -0.00313 -0.01173 -0.01483 3.07222 D74 2.47532 -0.00044 0.01087 -0.01191 -0.00094 2.47438 D75 0.41550 0.00032 0.00641 -0.00607 0.00062 0.41612 D76 -1.62461 0.00018 0.01660 -0.00997 0.00671 -1.61791 D77 -1.69623 -0.00072 0.01596 -0.01513 0.00087 -1.69536 D78 2.52714 0.00003 0.01150 -0.00930 0.00243 2.52956 D79 0.48702 -0.00010 0.02169 -0.01320 0.00851 0.49553 D80 0.38575 -0.00055 0.01780 -0.01504 0.00262 0.38838 D81 -1.67407 0.00020 0.01334 -0.00920 0.00418 -1.66989 D82 2.56900 0.00007 0.02353 -0.01310 0.01026 2.57927 D83 -1.46761 0.00044 -0.01618 0.00813 -0.00829 -1.47590 D84 0.55938 0.00018 -0.01516 0.00666 -0.00859 0.55079 D85 2.65846 0.00014 -0.01720 0.00368 -0.01367 2.64480 D86 2.70725 -0.00018 -0.01677 0.01163 -0.00521 2.70203 D87 -1.54895 -0.00044 -0.01575 0.01016 -0.00551 -1.55446 D88 0.55014 -0.00048 -0.01779 0.00719 -0.01059 0.53955 D89 0.55317 0.00002 -0.01436 0.00736 -0.00698 0.54618 D90 2.58016 -0.00024 -0.01335 0.00589 -0.00728 2.57288 D91 -1.60394 -0.00028 -0.01538 0.00292 -0.01236 -1.61630 D92 -0.67128 -0.00003 -0.00333 0.00772 0.00439 -0.66689 D93 -2.69110 0.00016 -0.00444 0.00554 0.00100 -2.69009 D94 1.48962 0.00015 -0.00496 0.00880 0.00381 1.49342 D95 1.44160 -0.00041 0.00633 0.00186 0.00802 1.44962 D96 -0.57822 -0.00022 0.00523 -0.00032 0.00464 -0.57358 D97 -2.68069 -0.00024 0.00470 0.00294 0.00744 -2.67325 D98 -2.82262 -0.00012 -0.00040 0.00603 0.00566 -2.81696 D99 1.44075 0.00007 -0.00151 0.00384 0.00228 1.44303 D100 -0.66172 0.00006 -0.00203 0.00710 0.00508 -0.65664 D101 -3.13109 -0.00012 -0.00323 0.00378 0.00054 -3.13055 D102 0.02253 0.00003 0.00187 0.00230 0.00416 0.02669 D103 -0.00984 -0.00019 -0.00117 0.00217 0.00099 -0.00885 D104 -3.13940 -0.00005 0.00393 0.00069 0.00461 -3.13479 D105 0.02203 0.00015 0.00598 0.00053 0.00652 0.02855 D106 -3.13132 0.00000 0.00099 0.00197 0.00295 -3.12837 D107 -3.09979 0.00014 0.00216 -0.00271 -0.00053 -3.10032 D108 0.03005 -0.00000 -0.00283 -0.00127 -0.00411 0.02595 Item Value Threshold Converged? Maximum Force 0.002826 0.002500 NO RMS Force 0.000608 0.001667 YES Maximum Displacement 0.400313 0.010000 NO RMS Displacement 0.094520 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906576 0.000000 3 P 2.957887 5.398238 0.000000 4 O 1.618368 1.649153 3.755794 0.000000 5 O 1.649579 4.066433 1.616739 2.476113 0.000000 6 O 3.733339 1.596848 5.835628 2.453282 4.830581 7 O 1.588573 3.641902 3.107734 2.546971 2.567589 8 O 3.023748 1.609934 5.910951 2.581220 4.563094 9 O 3.999074 6.581340 1.591648 4.969380 2.518389 10 O 3.861733 5.618226 1.604662 4.028355 2.512276 11 O 8.752921 6.977425 10.675659 7.943691 10.034849 12 O 8.343316 6.269235 9.955144 7.170165 9.345771 13 O 5.655167 4.280473 7.238535 4.780453 6.708639 14 O 1.472506 3.309948 4.012091 2.597539 2.611285 15 O 3.911655 1.471306 6.201201 2.606257 4.771325 16 O 3.279920 5.780952 1.484102 4.248662 2.598028 17 O 8.416097 7.492519 10.137117 8.086399 9.719468 18 N 7.045181 7.600383 8.604767 7.636334 8.319894 19 N 6.149901 5.368985 7.932230 5.826551 7.446323 20 N 7.439736 7.222961 9.132672 7.550497 8.772357 21 C 5.070030 2.630944 7.269597 3.851632 6.260558 22 C 6.581712 5.298516 8.276535 5.901601 7.768481 23 C 5.964290 3.916348 7.762723 4.789805 7.019845 24 C 7.386088 5.580078 9.387347 6.550141 8.677969 25 C 7.336385 5.158815 9.253158 6.214323 8.487716 26 C 7.345873 6.696794 9.084735 7.167617 8.666661 27 C 6.467624 6.657630 8.143763 6.806327 7.789665 28 C 4.925682 4.602605 6.752728 4.830856 6.247823 29 C 5.066781 5.336571 6.828576 5.385330 6.399485 30 H 2.191825 4.526067 2.527595 3.243100 2.534350 31 H 2.973086 2.176815 5.922587 2.868903 4.470760 32 H 4.289135 6.655999 2.185481 5.086281 2.707719 33 H 4.372558 5.992761 2.159662 4.462743 3.238706 34 H 8.867639 7.365883 10.729713 8.218523 10.169370 35 H 9.054456 7.023834 10.723254 7.961237 10.126389 36 H 8.050803 8.540078 9.542682 8.616951 9.309147 37 H 6.650616 7.574207 8.068226 7.437121 7.843482 38 H 5.619454 2.860316 7.825252 4.250605 6.717612 39 H 5.177381 2.888232 7.634252 4.209072 6.560399 40 H 7.366352 6.246771 8.776391 6.712549 8.438047 41 H 6.199574 4.183584 7.689293 4.884240 7.035600 42 H 7.091807 5.249940 9.351688 6.350892 8.508509 43 H 7.674501 5.215805 9.786533 6.485135 8.873622 44 H 4.094701 3.662017 5.954263 3.820150 5.374982 45 H 4.363132 5.149792 6.088269 4.971015 5.663564 6 7 8 9 10 6 O 0.000000 7 O 3.860714 0.000000 8 O 2.479983 3.513947 0.000000 9 O 7.238607 4.382321 7.008886 0.000000 10 O 5.860688 4.089007 6.506065 2.550837 0.000000 11 O 5.648224 8.083948 6.787615 12.202063 10.751817 12 O 4.789769 7.919875 6.700958 11.507691 9.659737 13 O 2.745823 4.994538 4.554050 8.797102 7.208817 14 O 4.486364 2.628889 2.898627 4.640611 5.087305 15 O 2.645915 4.948694 2.637162 7.211762 6.240841 16 O 5.956359 2.673450 6.040169 2.578935 2.619497 17 O 6.294059 7.362536 6.944528 11.602208 10.503334 18 N 7.144973 5.796833 6.497385 9.686255 9.606179 19 N 4.227359 5.142397 4.897446 9.400594 8.325779 20 N 6.360791 6.236866 6.358202 10.452539 9.813619 21 C 1.448361 5.097671 3.097163 8.679957 7.271736 22 C 3.883843 5.757800 5.207899 9.816230 8.396608 23 C 2.398810 5.671469 4.420523 9.278142 7.608642 24 C 4.262659 6.800947 5.427896 10.897604 9.489413 25 C 3.774274 6.992523 5.417107 10.767896 9.132988 26 C 5.621616 6.242068 6.047572 10.509589 9.567278 27 C 6.016194 5.230435 5.692928 9.378346 8.975482 28 C 3.722876 3.853027 4.020774 8.168394 7.305554 29 C 4.769259 3.853872 4.465291 8.103920 7.639065 30 H 4.672450 0.998060 4.505927 3.791186 3.630301 31 H 3.367927 3.731046 0.976896 6.833629 6.657667 32 H 7.435621 4.957534 7.203431 0.973220 2.722081 33 H 5.982097 4.277157 6.881268 3.220163 0.972869 34 H 6.059770 8.051264 7.034575 12.246305 10.901649 35 H 5.564537 8.545249 7.293443 12.282903 10.495165 36 H 8.014270 6.780251 7.435099 10.617826 10.525496 37 H 7.277929 5.397299 6.458909 9.040006 9.181925 38 H 2.088812 5.894555 3.541940 9.170008 7.716583 39 H 2.074562 5.134608 2.745555 9.000740 7.847184 40 H 4.768836 6.420152 6.242591 10.339370 8.809034 41 H 2.683842 5.994074 5.020770 9.207493 7.310709 42 H 4.167878 6.597520 4.834559 10.798494 9.602355 43 H 4.049024 7.520688 5.444752 11.249199 9.681260 44 H 2.748055 3.163460 3.346051 7.413294 6.402352 45 H 4.867941 3.129763 4.220906 7.257399 7.064562 11 12 13 14 15 11 O 0.000000 12 O 2.631861 0.000000 13 O 3.553130 3.012110 0.000000 14 O 9.313794 9.141340 6.555811 0.000000 15 O 7.777256 6.808185 5.345847 4.077183 0.000000 16 O 10.180826 9.726163 6.855327 4.358964 6.845036 17 O 2.716193 4.832788 4.053530 8.947174 8.648287 18 N 6.867839 8.501536 6.217467 7.174629 8.980580 19 N 3.363773 4.471675 2.368146 6.761949 6.637002 20 N 4.710495 6.541997 4.741936 7.807400 8.547068 21 C 4.527802 3.719789 2.437231 5.637045 3.289705 22 C 2.483157 3.015187 1.410256 7.332707 6.393095 23 C 3.604429 2.403717 1.441539 6.754099 4.644824 24 C 1.403730 2.417990 2.384073 7.952575 6.427637 25 C 2.405978 1.413736 2.370922 7.992662 5.750211 26 C 3.427427 5.204688 3.665061 7.847363 7.951425 27 C 5.621477 7.150360 4.885668 6.763131 8.040693 28 C 4.613240 5.373721 2.702284 5.520058 5.992402 29 C 5.636628 6.685380 4.057876 5.457953 6.757854 30 H 8.746082 8.539441 5.582064 3.258541 5.777045 31 H 7.686685 7.659148 5.518481 2.385277 2.870883 32 H 12.632793 11.803711 9.208309 4.830505 7.092643 33 H 10.508430 9.394977 6.967484 5.704632 6.723755 34 H 0.986511 3.449632 3.812029 9.418164 8.296252 35 H 2.052315 0.977942 3.584791 9.798886 7.602280 36 H 7.114462 8.947405 6.867337 8.179759 9.909894 37 H 7.675194 9.129220 6.638759 6.723183 8.965033 38 H 5.060946 3.947210 3.382941 6.091495 2.991310 39 H 4.261586 4.114187 2.767801 5.519436 3.646080 40 H 2.551787 3.057877 2.060540 8.218180 7.339237 41 H 4.354872 2.496750 2.048566 7.127097 4.742168 42 H 2.079947 3.346880 2.902725 7.466496 6.084974 43 H 2.904577 2.081658 3.305042 8.182623 5.570227 44 H 4.944165 5.173242 2.267311 4.840517 5.071926 45 H 6.620454 7.477897 4.688703 4.666198 6.580064 16 17 18 19 20 16 O 0.000000 17 O 9.312079 0.000000 18 N 7.516858 4.577090 0.000000 19 N 7.212159 2.284255 4.055235 0.000000 20 N 8.155355 2.290433 2.287388 2.386423 0.000000 21 C 7.307964 5.653053 7.279405 3.925280 6.133011 22 C 7.721165 2.667780 5.534149 1.485520 3.709759 23 C 7.632148 4.916511 7.314831 3.460278 5.820904 24 C 8.971706 2.959972 6.343372 2.539929 4.412375 25 C 9.051152 4.430746 7.631166 3.686686 5.828506 26 C 8.230358 1.240415 3.541365 1.424515 1.354705 27 C 7.142676 3.476917 1.359102 2.696490 1.326764 28 C 6.022670 3.527846 3.622903 1.360837 2.771159 29 C 5.935102 4.028707 2.415779 2.364075 2.427828 30 H 1.753754 7.868272 6.088266 5.711898 6.665458 31 H 6.150244 7.748506 6.850422 5.730290 6.981078 32 H 3.432537 12.206953 10.443901 9.967981 11.142185 33 H 2.647327 10.195239 9.469155 8.098792 9.578161 34 H 10.107707 1.816892 6.192035 3.029186 3.959228 35 H 10.406782 4.457622 8.488436 4.573148 6.396153 36 H 8.406038 4.636628 1.010139 4.597731 2.441248 37 H 6.951054 5.475553 1.007765 4.662771 3.203578 38 H 8.035625 6.535115 8.301813 4.960963 7.143623 39 H 7.569112 5.184413 6.608240 3.534441 5.515142 40 H 8.127761 2.518630 5.864486 2.083609 3.896231 41 H 7.669102 5.765863 8.195363 4.343942 6.726872 42 H 8.964991 3.168138 5.953207 2.585880 4.214258 43 H 9.698684 5.143400 8.231197 4.472010 6.497973 44 H 5.390410 4.362481 4.555413 2.079224 3.851608 45 H 5.189113 5.111348 2.707053 3.348545 3.407757 21 22 23 24 25 21 C 0.000000 22 C 3.297712 0.000000 23 C 1.525282 2.352273 0.000000 24 C 3.183771 1.553366 2.391202 0.000000 25 C 2.540330 2.409016 1.530796 1.543021 0.000000 26 C 5.207618 2.467704 4.689657 3.143640 4.566607 27 C 6.059941 4.176133 5.992122 5.032134 6.297493 28 C 3.858546 2.497650 3.793673 3.575049 4.448483 29 C 5.038353 3.742622 5.133458 4.733266 5.740574 30 H 5.938401 6.342213 6.369672 7.510355 7.714749 31 H 4.026662 6.144276 5.387274 6.347994 6.361193 32 H 8.878794 10.298396 9.554318 11.298756 11.058413 33 H 7.338035 8.127804 7.480093 9.309970 8.980873 34 H 5.080378 2.506974 4.188415 1.913984 3.214583 35 H 4.428685 3.195854 3.178605 2.384241 1.914727 36 H 8.049571 6.033729 7.981613 6.777457 8.156205 37 H 7.594298 6.136065 7.742171 7.030462 8.220368 38 H 1.095437 4.224042 2.167517 3.837423 2.876926 39 H 1.095374 3.211262 2.179941 2.919355 2.749646 40 H 4.241191 1.094424 3.058450 2.184037 2.951271 41 H 2.155865 3.156176 1.093435 3.312636 2.179688 42 H 3.067439 2.174686 2.820379 1.100964 2.183289 43 H 2.639638 3.363857 2.198657 2.203720 1.100705 44 H 3.155476 2.654256 3.239008 3.722150 4.221570 45 H 5.394129 4.623190 5.694527 5.618632 6.482295 26 27 28 29 30 26 C 0.000000 27 C 2.322632 0.000000 28 C 2.426272 2.375923 0.000000 29 C 2.790800 1.431319 1.361002 0.000000 30 H 6.743654 5.629069 4.444272 4.337891 0.000000 31 H 6.806271 6.205349 4.771713 5.006190 4.684075 32 H 11.135354 10.088010 8.754571 8.770686 4.500698 33 H 9.303403 8.806883 7.156246 7.526977 3.730127 34 H 2.726145 5.001394 4.362199 5.227987 8.662190 35 H 5.045770 7.164037 5.650120 6.890388 9.165938 36 H 3.793605 2.030206 4.402352 3.312687 7.034894 37 H 4.371551 2.064655 3.966002 2.627182 5.598125 38 H 6.189048 7.100311 4.941990 6.093134 6.745179 39 H 4.688402 5.439381 3.470358 4.520900 6.041286 40 H 2.630316 4.543817 3.188044 4.309758 6.882256 41 H 5.583981 6.874683 4.612137 5.954135 6.604902 42 H 3.138379 4.715642 3.411171 4.418823 7.390350 43 H 5.294998 6.940588 5.149851 6.379896 8.317789 44 H 3.380913 3.393301 1.083206 2.155026 3.832496 45 H 3.873314 2.212348 2.128329 1.082657 3.572992 31 32 33 34 35 31 H 0.000000 32 H 6.975122 0.000000 33 H 7.143583 3.543661 0.000000 34 H 7.909051 12.743179 10.623912 0.000000 35 H 8.244046 12.618003 10.208648 2.880370 0.000000 36 H 7.801824 11.396139 10.345401 6.342929 8.833789 37 H 6.704680 9.820825 9.085154 7.052216 9.199333 38 H 4.354358 9.261392 7.850757 5.745746 4.691707 39 H 3.651570 9.247316 7.949004 4.720118 4.633690 40 H 7.177969 10.861789 8.427923 2.411007 3.084613 41 H 5.957630 9.427260 7.138406 4.982863 3.433527 42 H 5.689392 11.186452 9.520166 2.417766 3.334999 43 H 6.327047 11.471387 9.619195 3.800211 2.447308 44 H 4.159387 7.934354 6.296369 4.889719 5.628190 45 H 4.597525 7.941338 7.033805 6.269337 7.771105 36 37 38 39 40 36 H 0.000000 37 H 1.731232 0.000000 38 H 9.067283 8.614057 0.000000 39 H 7.358778 6.963398 1.784912 0.000000 40 H 6.240986 6.511055 5.111842 4.269853 0.000000 41 H 8.873998 8.574979 2.464750 3.076138 3.615624 42 H 6.425042 6.623712 3.707268 2.441694 3.027469 43 H 8.765250 8.817450 2.603450 2.735114 3.992296 44 H 5.397888 4.748342 4.234606 2.987437 3.435394 45 H 3.702389 2.501214 6.410150 4.917997 5.233163 41 42 43 44 45 41 H 0.000000 42 H 3.870775 0.000000 43 H 2.768946 2.425205 0.000000 44 H 3.937469 3.619556 4.897376 0.000000 45 H 6.444537 5.250648 7.071339 2.508847 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.967980 0.064192 0.866679 2 15 0 -1.034856 -2.067867 1.273539 3 15 0 -4.894605 0.708019 -1.283367 4 8 0 -2.256332 -1.327942 0.448789 5 8 0 -4.365781 -0.108513 0.007936 6 8 0 0.101907 -1.939174 0.159477 7 8 0 -2.154433 1.193003 0.100200 8 8 0 -0.546867 -0.975046 2.350338 9 8 0 -6.412177 1.025766 -0.923707 10 8 0 -4.940109 -0.426752 -2.417018 11 8 0 5.623258 -0.933830 -0.478015 12 8 0 4.385765 -2.861063 -1.774578 13 8 0 2.168081 -0.877668 -1.304652 14 8 0 -3.186640 0.221757 2.314310 15 8 0 -1.399734 -3.402806 1.773083 16 8 0 -4.087008 1.911820 -1.601503 17 8 0 5.160986 1.742339 -0.524153 18 7 0 2.243735 4.788971 1.252764 19 7 0 2.969279 1.127797 -0.332897 20 7 0 3.713075 3.294144 0.336973 21 6 0 1.442540 -2.401904 0.453298 22 6 0 3.334374 -0.137811 -1.019709 23 6 0 2.275920 -2.228231 -0.812325 24 6 0 4.258572 -1.054668 -0.172256 25 6 0 3.768388 -2.463655 -0.566454 26 6 0 4.017963 2.079740 -0.180223 27 6 0 2.467607 3.565399 0.705122 28 6 0 1.690906 1.424941 0.026750 29 6 0 1.388337 2.634763 0.571830 30 1 0 -2.707268 1.729459 -0.534397 31 1 0 -1.194639 -0.850217 3.070848 32 1 0 -6.952292 0.244592 -0.711104 33 1 0 -4.487590 -0.137878 -3.228344 34 1 0 5.787993 0.037106 -0.535896 35 1 0 5.311532 -2.555795 -1.696231 36 1 0 2.997259 5.460111 1.206389 37 1 0 1.305070 5.135138 1.373874 38 1 0 1.410967 -3.455701 0.750783 39 1 0 1.841554 -1.806955 1.281953 40 1 0 3.838119 0.142252 -1.950069 41 1 0 1.895402 -2.886709 -1.597953 42 1 0 4.062183 -0.868402 0.894917 43 1 0 3.949354 -3.198693 0.232622 44 1 0 0.952150 0.654652 -0.158265 45 1 0 0.374227 2.868932 0.869977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1974324 0.0771583 0.0653177 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3807.5637907269 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28894471 A.U. after 12 cycles Convg = 0.6672D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002686973 RMS 0.000658268 Step number 32 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 3.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00432 0.00617 0.00831 0.00894 Eigenvalues --- 0.01067 0.01445 0.01757 0.02325 0.02579 Eigenvalues --- 0.02601 0.02651 0.02873 0.02891 0.03097 Eigenvalues --- 0.03241 0.03447 0.03718 0.03836 0.04415 Eigenvalues --- 0.04790 0.05087 0.05185 0.05325 0.05404 Eigenvalues --- 0.05420 0.05510 0.05539 0.05637 0.05699 Eigenvalues --- 0.05916 0.06067 0.06192 0.06495 0.06831 Eigenvalues --- 0.07319 0.07712 0.08144 0.08981 0.11766 Eigenvalues --- 0.12005 0.13383 0.13761 0.13904 0.14408 Eigenvalues --- 0.14464 0.14678 0.14849 0.15119 0.15230 Eigenvalues --- 0.15600 0.15911 0.15982 0.15999 0.16003 Eigenvalues --- 0.16014 0.16074 0.16224 0.16668 0.16890 Eigenvalues --- 0.17282 0.17341 0.18521 0.19451 0.19868 Eigenvalues --- 0.20683 0.21459 0.21691 0.21857 0.22134 Eigenvalues --- 0.22496 0.22760 0.22983 0.23091 0.24403 Eigenvalues --- 0.24666 0.24940 0.25054 0.25820 0.26290 Eigenvalues --- 0.27211 0.28614 0.30350 0.31622 0.33773 Eigenvalues --- 0.33986 0.34259 0.34303 0.34381 0.34639 Eigenvalues --- 0.37572 0.39270 0.40182 0.41632 0.44413 Eigenvalues --- 0.47585 0.48785 0.49100 0.49678 0.51316 Eigenvalues --- 0.52423 0.53599 0.54754 0.57910 0.59147 Eigenvalues --- 0.60059 0.61067 0.61677 0.66136 0.67013 Eigenvalues --- 0.67956 0.72718 0.76296 0.77027 0.77218 Eigenvalues --- 0.78957 0.82435 0.92155 0.92888 0.94008 Eigenvalues --- 0.95437 0.97248 0.98412 0.99614 1.00073 Eigenvalues --- 1.00362 1.01762 1.02375 1.310931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84660 0.68126 -0.18904 -0.34436 0.03380 DIIS coeff's: 0.20637 -0.04172 -0.06125 0.07482 -0.30062 DIIS coeff's: 0.15935 -0.15847 0.17869 -0.19776 0.11234 Cosine: 0.398 > 0.000 Length: 2.480 GDIIS step was calculated using 15 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.08821061 RMS(Int)= 0.00285112 Iteration 2 RMS(Cart)= 0.00869592 RMS(Int)= 0.00019384 Iteration 3 RMS(Cart)= 0.00005520 RMS(Int)= 0.00019293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05827 -0.00100 0.00220 -0.00172 0.00048 3.05875 R2 3.11725 -0.00162 0.00405 -0.00121 0.00283 3.12009 R3 3.00197 -0.00034 -0.00312 -0.00185 -0.00497 2.99700 R4 2.78263 0.00018 0.00049 0.00037 0.00085 2.78349 R5 3.11645 -0.00112 0.00388 0.00001 0.00389 3.12034 R6 3.01761 -0.00089 0.00191 -0.00103 0.00088 3.01848 R7 3.04233 0.00038 -0.00154 -0.00026 -0.00180 3.04053 R8 2.78037 -0.00018 0.00013 0.00012 0.00024 2.78061 R9 3.05519 0.00038 -0.00354 -0.00141 -0.00495 3.05025 R10 3.00778 -0.00015 -0.00091 0.00020 -0.00072 3.00706 R11 3.03237 -0.00043 -0.00128 -0.00051 -0.00179 3.03059 R12 2.80455 -0.00002 0.00189 0.00032 0.00221 2.80676 R13 2.73701 -0.00081 0.00037 -0.00066 -0.00029 2.73672 R14 1.88606 -0.00094 0.00429 0.00035 0.00465 1.89071 R15 1.84607 -0.00050 0.00099 0.00019 0.00118 1.84724 R16 1.83912 -0.00018 0.00009 -0.00017 -0.00008 1.83904 R17 1.83846 -0.00021 0.00006 -0.00012 -0.00006 1.83840 R18 2.65267 -0.00140 0.00189 -0.00018 0.00172 2.65438 R19 1.86423 -0.00059 0.00048 -0.00111 -0.00062 1.86361 R20 2.67157 -0.00269 -0.00003 -0.00141 -0.00143 2.67014 R21 1.84804 -0.00191 0.00013 0.00065 0.00078 1.84882 R22 2.66500 -0.00097 -0.00041 -0.00122 -0.00156 2.66344 R23 2.72411 -0.00092 0.00174 -0.00167 -0.00005 2.72406 R24 2.34404 -0.00083 0.00125 -0.00116 0.00009 2.34413 R25 2.56833 0.00042 -0.00031 0.00014 -0.00017 2.56816 R26 1.90889 0.00016 -0.00023 0.00012 -0.00011 1.90878 R27 1.90440 0.00022 -0.00024 0.00019 -0.00005 1.90435 R28 2.80723 -0.00258 0.00206 0.00011 0.00217 2.80940 R29 2.69194 -0.00007 -0.00149 0.00116 -0.00031 2.69163 R30 2.57161 -0.00129 -0.00069 -0.00051 -0.00119 2.57041 R31 2.56002 0.00097 -0.00101 0.00043 -0.00057 2.55945 R32 2.50722 0.00003 0.00060 -0.00012 0.00048 2.50770 R33 2.88237 0.00002 0.00245 -0.00175 0.00070 2.88307 R34 2.07008 -0.00006 0.00025 -0.00012 0.00013 2.07021 R35 2.06996 -0.00002 -0.00006 0.00038 0.00033 2.07028 R36 2.93544 -0.00139 0.00177 -0.00087 0.00108 2.93652 R37 2.06816 0.00008 -0.00082 0.00033 -0.00049 2.06767 R38 2.89279 -0.00064 -0.00217 0.00098 -0.00130 2.89148 R39 2.06629 -0.00008 -0.00028 -0.00022 -0.00050 2.06579 R40 2.91589 -0.00078 0.00082 -0.00167 -0.00086 2.91503 R41 2.08052 0.00041 -0.00108 0.00014 -0.00093 2.07959 R42 2.08003 0.00056 -0.00029 0.00102 0.00073 2.08076 R43 2.70480 -0.00012 0.00003 -0.00035 -0.00033 2.70447 R44 2.57192 0.00006 0.00009 0.00015 0.00023 2.57215 R45 2.04696 -0.00049 0.00049 -0.00055 -0.00007 2.04690 R46 2.04593 0.00035 -0.00048 0.00038 -0.00011 2.04582 A1 1.71947 0.00138 -0.00331 0.00225 -0.00109 1.71838 A2 1.83533 -0.00086 0.00739 0.00146 0.00888 1.84421 A3 1.99457 -0.00020 -0.00414 -0.00296 -0.00709 1.98748 A4 1.83089 -0.00017 0.00016 0.00103 0.00122 1.83211 A5 1.97922 -0.00065 0.00294 -0.00198 0.00092 1.98014 A6 2.06503 0.00061 -0.00272 0.00081 -0.00188 2.06315 A7 1.71348 -0.00020 -0.00288 -0.00197 -0.00486 1.70862 A8 1.82807 -0.00121 -0.00006 -0.00094 -0.00100 1.82707 A9 1.97491 0.00088 0.00060 0.00257 0.00314 1.97805 A10 1.76822 0.00019 0.00155 -0.00125 0.00030 1.76852 A11 2.07892 -0.00010 -0.00094 -0.00095 -0.00189 2.07703 A12 2.05326 0.00020 0.00124 0.00170 0.00294 2.05620 A13 1.80515 -0.00004 0.00505 0.00218 0.00723 1.81238 A14 1.78891 0.00061 0.00004 0.00213 0.00214 1.79105 A15 1.98546 -0.00084 -0.00209 -0.00252 -0.00460 1.98086 A16 1.84811 -0.00043 0.00064 -0.00190 -0.00129 1.84682 A17 1.98816 0.00030 -0.00198 -0.00066 -0.00263 1.98553 A18 2.02372 0.00039 -0.00072 0.00113 0.00040 2.02412 A19 2.19261 -0.00032 -0.01324 0.00157 -0.01166 2.18095 A20 2.26541 -0.00086 0.00344 0.00835 0.01178 2.27719 A21 2.08478 0.00066 -0.00404 0.00224 -0.00180 2.08298 A22 1.98783 0.00000 0.00211 0.00325 0.00536 1.99319 A23 1.95957 0.00029 0.00045 -0.00161 -0.00116 1.95841 A24 2.00234 -0.00022 0.00235 -0.00053 0.00182 2.00416 A25 1.94550 0.00023 0.00045 0.00097 0.00142 1.94692 A26 1.83366 -0.00131 -0.00039 -0.00374 -0.00413 1.82953 A27 1.83091 -0.00051 -0.00333 0.00030 -0.00302 1.82789 A28 1.93975 -0.00056 0.00001 -0.00126 -0.00299 1.93676 A29 2.04516 -0.00007 -0.00008 -0.00047 -0.00041 2.04475 A30 2.10726 -0.00001 -0.00083 0.00015 -0.00055 2.10671 A31 2.06248 0.00008 -0.00090 0.00005 -0.00069 2.06178 A32 2.02412 0.00115 -0.00277 0.00250 -0.00028 2.02384 A33 2.14016 -0.00195 0.00246 -0.00268 -0.00024 2.13992 A34 2.11451 0.00083 0.00048 -0.00031 0.00023 2.11474 A35 2.09495 0.00003 -0.00049 0.00067 0.00023 2.09518 A36 1.87657 -0.00043 -0.00017 0.00183 0.00169 1.87826 A37 1.91320 0.00048 0.00076 0.00217 0.00293 1.91613 A38 1.89349 -0.00009 -0.00242 -0.00178 -0.00417 1.88931 A39 1.92903 -0.00005 -0.00063 0.00039 -0.00023 1.92880 A40 1.94641 0.00004 0.00331 -0.00315 0.00020 1.94661 A41 1.90451 0.00006 -0.00100 0.00058 -0.00040 1.90411 A42 1.91466 -0.00164 0.00599 -0.00214 0.00422 1.91888 A43 1.86776 0.00101 0.00190 0.00159 0.00288 1.87064 A44 1.92106 0.00042 -0.00365 0.00091 -0.00265 1.91841 A45 1.97888 0.00046 -0.00376 -0.00055 -0.00410 1.97479 A46 1.86308 0.00053 -0.00185 0.00095 -0.00103 1.86205 A47 1.91874 -0.00080 0.00133 -0.00077 0.00060 1.91934 A48 1.92750 0.00075 0.00516 -0.00116 0.00422 1.93172 A49 1.84614 -0.00019 -0.00127 -0.00034 -0.00229 1.84385 A50 1.86793 -0.00036 -0.00290 -0.00006 -0.00272 1.86521 A51 1.96266 -0.00073 -0.00187 -0.00110 -0.00262 1.96004 A52 1.91503 0.00015 -0.00161 0.00307 0.00126 1.91629 A53 1.94129 0.00039 0.00251 -0.00053 0.00210 1.94339 A54 1.99190 -0.00022 -0.00130 -0.00228 -0.00326 1.98864 A55 1.90901 0.00076 -0.00013 -0.00361 -0.00336 1.90565 A56 1.94979 -0.00051 -0.00246 0.00185 -0.00073 1.94906 A57 1.78297 -0.00089 0.00246 0.00021 0.00184 1.78481 A58 1.89951 0.00081 0.00122 0.00208 0.00332 1.90283 A59 1.92352 0.00006 0.00088 0.00169 0.00256 1.92607 A60 1.90894 -0.00188 -0.00341 0.00261 -0.00047 1.90847 A61 1.91375 0.00098 0.00098 -0.00051 0.00042 1.91417 A62 1.93999 0.00076 -0.00100 0.00180 0.00067 1.94067 A63 1.78270 0.00040 0.00020 -0.00083 -0.00158 1.78112 A64 1.96015 0.00034 0.00118 -0.00165 -0.00015 1.96000 A65 1.95205 -0.00067 0.00209 -0.00157 0.00093 1.95299 A66 2.05656 0.00077 -0.00163 0.00118 -0.00051 2.05605 A67 2.16166 0.00007 0.00128 -0.00035 0.00088 2.16255 A68 2.06495 -0.00084 0.00039 -0.00079 -0.00037 2.06458 A69 2.03812 -0.00024 0.00037 -0.00068 -0.00030 2.03782 A70 2.09287 0.00013 -0.00034 0.00063 0.00029 2.09315 A71 2.15204 0.00011 -0.00003 0.00004 0.00002 2.15206 A72 2.10457 0.00008 -0.00040 0.00088 0.00054 2.10511 A73 2.02669 -0.00028 -0.00013 -0.00095 -0.00105 2.02564 A74 2.15186 0.00021 0.00041 0.00008 0.00051 2.15237 A75 2.03491 -0.00021 -0.00020 -0.00047 -0.00068 2.03424 A76 2.14126 0.00038 0.00015 0.00034 0.00049 2.14174 A77 2.10690 -0.00017 0.00004 0.00016 0.00019 2.10710 D1 -2.79008 0.00017 0.03488 0.04587 0.08068 -2.70940 D2 1.60713 0.00010 0.03388 0.04366 0.07755 1.68468 D3 -0.68627 0.00016 0.03436 0.04360 0.07801 -0.60826 D4 -1.94427 0.00036 -0.01180 -0.00141 -0.01321 -1.95748 D5 -0.05466 -0.00015 -0.00496 0.00115 -0.00383 -0.05848 D6 2.22376 0.00005 -0.00625 0.00160 -0.00465 2.21911 D7 2.08735 -0.00025 -0.08651 -0.05405 -0.14053 1.94682 D8 0.28355 -0.00141 -0.08541 -0.05734 -0.14278 0.14077 D9 -1.94363 -0.00083 -0.08754 -0.05616 -0.14370 -2.08733 D10 -2.00850 -0.00024 -0.05549 -0.04537 -0.10087 -2.10937 D11 -0.19256 -0.00036 -0.05476 -0.04749 -0.10225 -0.29481 D12 2.06534 -0.00043 -0.05282 -0.04425 -0.09705 1.96829 D13 3.08297 -0.00122 0.00633 0.01252 0.01882 3.10179 D14 1.21702 0.00005 0.00677 0.01426 0.02103 1.23805 D15 -1.06529 -0.00032 0.00436 0.01377 0.01816 -1.04713 D16 1.25721 -0.00040 -0.01604 -0.01569 -0.03173 1.22548 D17 3.03200 -0.00087 -0.01865 -0.01842 -0.03708 2.99492 D18 -0.95306 -0.00069 -0.01766 -0.01955 -0.03720 -0.99026 D19 -2.34180 -0.00001 0.06382 0.04445 0.10829 -2.23350 D20 2.02238 0.00026 0.06153 0.04508 0.10661 2.12899 D21 -0.17611 -0.00016 0.06367 0.04367 0.10733 -0.06878 D22 -0.97544 -0.00042 -0.00889 -0.00010 -0.00901 -0.98445 D23 0.89928 0.00008 -0.00681 0.00239 -0.00441 0.89487 D24 -3.13936 0.00047 -0.00869 0.00190 -0.00678 3.13704 D25 -2.26993 0.00025 0.00903 0.02049 0.02953 -2.24040 D26 2.12686 0.00020 0.00333 0.01795 0.02128 2.14814 D27 -0.09652 -0.00012 0.00597 0.01957 0.02555 -0.07097 D28 3.08401 0.00028 -0.07545 -0.01257 -0.08801 2.99600 D29 0.98632 0.00033 -0.07505 -0.01538 -0.09043 0.89589 D30 -1.09183 0.00003 -0.07284 -0.01629 -0.08915 -1.18098 D31 0.79079 0.00043 0.01284 0.02190 0.03507 0.82586 D32 2.77544 -0.00032 0.01507 0.01852 0.03332 2.80876 D33 -1.37334 -0.00007 0.01442 0.01939 0.03374 -1.33960 D34 2.64723 -0.00137 -0.06277 -0.01264 -0.07582 2.57141 D35 0.70570 -0.00137 -0.06159 -0.01276 -0.07392 0.63178 D36 -1.46167 -0.00175 -0.06421 -0.01164 -0.07588 -1.53755 D37 -2.22895 -0.00047 0.03097 0.01058 0.04150 -2.18745 D38 -0.07530 -0.00026 0.03113 0.00963 0.04087 -0.03443 D39 2.00921 -0.00039 0.03178 0.01015 0.04181 2.05102 D40 1.82290 -0.00054 -0.02836 -0.01122 -0.03956 1.78334 D41 -0.30509 0.00003 -0.02830 -0.00902 -0.03736 -0.34244 D42 -2.37654 -0.00015 -0.02915 -0.00821 -0.03730 -2.41384 D43 0.16865 -0.00001 0.00230 0.00109 0.00342 0.17206 D44 -2.99157 -0.00001 0.00307 0.00046 0.00355 -2.98802 D45 2.91464 0.00003 -0.00163 0.00037 -0.00128 2.91336 D46 -0.24557 0.00002 -0.00086 -0.00026 -0.00115 -0.24672 D47 -2.96639 -0.00064 0.00542 -0.00981 -0.00458 -2.97098 D48 1.22996 -0.00108 0.00116 -0.00997 -0.00850 1.22145 D49 -0.88537 -0.00073 0.00327 -0.00933 -0.00605 -0.89142 D50 0.07549 -0.00025 0.00787 -0.01531 -0.00772 0.06778 D51 -2.01134 -0.00069 0.00361 -0.01548 -0.01164 -2.02298 D52 2.15652 -0.00034 0.00572 -0.01483 -0.00918 2.14733 D53 -0.10189 0.00009 -0.00053 0.00383 0.00335 -0.09854 D54 3.04598 -0.00015 0.00417 -0.00225 0.00198 3.04796 D55 3.13782 -0.00012 -0.00290 0.00940 0.00647 -3.13890 D56 0.00251 -0.00037 0.00180 0.00331 0.00509 0.00760 D57 -3.06302 -0.00016 -0.00436 0.00416 -0.00019 -3.06322 D58 0.06672 -0.00013 -0.00617 0.00563 -0.00055 0.06618 D59 -0.02619 0.00025 -0.00206 -0.00147 -0.00352 -0.02971 D60 3.10356 0.00029 -0.00387 -0.00000 -0.00387 3.09969 D61 -3.11765 0.00000 0.00447 -0.00869 -0.00419 -3.12184 D62 0.01726 0.00027 -0.00056 -0.00220 -0.00273 0.01453 D63 3.10795 -0.00007 0.00035 -0.00129 -0.00094 3.10701 D64 -0.01433 -0.00006 -0.00045 -0.00064 -0.00108 -0.01542 D65 0.91772 -0.00035 -0.00336 -0.01171 -0.01472 0.90300 D66 2.97547 -0.00055 -0.00254 -0.01362 -0.01649 2.95898 D67 -1.13729 -0.00045 -0.00186 -0.01281 -0.01470 -1.15200 D68 3.00536 -0.00006 -0.00290 -0.00773 -0.01027 2.99509 D69 -1.22008 -0.00026 -0.00208 -0.00964 -0.01204 -1.23212 D70 0.95034 -0.00016 -0.00139 -0.00883 -0.01025 0.94009 D71 -1.15595 0.00001 -0.00229 -0.00886 -0.01080 -1.16675 D72 0.90180 -0.00019 -0.00147 -0.01077 -0.01257 0.88923 D73 3.07222 -0.00010 -0.00079 -0.00996 -0.01078 3.06144 D74 2.47438 0.00055 -0.02057 -0.01124 -0.03194 2.44245 D75 0.41612 0.00030 -0.02140 -0.00595 -0.02749 0.38863 D76 -1.61791 0.00034 -0.02378 -0.00882 -0.03268 -1.65059 D77 -1.69536 -0.00052 -0.01399 -0.01316 -0.02720 -1.72256 D78 2.52956 -0.00077 -0.01482 -0.00787 -0.02276 2.50680 D79 0.49553 -0.00073 -0.01720 -0.01074 -0.02795 0.46758 D80 0.38838 -0.00011 -0.01797 -0.01284 -0.03079 0.35759 D81 -1.66989 -0.00035 -0.01879 -0.00756 -0.02635 -1.69623 D82 2.57927 -0.00031 -0.02117 -0.01043 -0.03153 2.54773 D83 -1.47590 -0.00018 0.01374 0.00463 0.01830 -1.45760 D84 0.55079 0.00037 0.01316 0.00471 0.01780 0.56859 D85 2.64480 -0.00002 0.01646 0.00155 0.01789 2.66268 D86 2.70203 -0.00056 0.00927 0.00690 0.01612 2.71816 D87 -1.55446 -0.00001 0.00869 0.00698 0.01562 -1.53883 D88 0.53955 -0.00040 0.01198 0.00383 0.01571 0.55526 D89 0.54618 -0.00051 0.01084 0.00409 0.01483 0.56101 D90 2.57288 0.00003 0.01026 0.00418 0.01433 2.58720 D91 -1.61630 -0.00035 0.01355 0.00102 0.01441 -1.60189 D92 -0.66689 -0.00137 0.00132 0.00775 0.00903 -0.65787 D93 -2.69009 0.00017 0.00467 0.00540 0.01018 -2.67991 D94 1.49342 -0.00015 0.00214 0.00860 0.01085 1.50427 D95 1.44962 -0.00176 0.00122 0.00354 0.00469 1.45431 D96 -0.57358 -0.00022 0.00458 0.00119 0.00584 -0.56774 D97 -2.67325 -0.00054 0.00204 0.00439 0.00651 -2.66674 D98 -2.81696 -0.00127 0.00394 0.00673 0.01051 -2.80645 D99 1.44303 0.00027 0.00729 0.00438 0.01167 1.45469 D100 -0.65664 -0.00005 0.00475 0.00758 0.01233 -0.64431 D101 -3.13055 -0.00004 -0.00059 0.00315 0.00255 -3.12800 D102 0.02669 -0.00007 0.00080 0.00157 0.00236 0.02905 D103 -0.00885 -0.00005 0.00023 0.00247 0.00269 -0.00616 D104 -3.13479 -0.00008 0.00163 0.00089 0.00250 -3.13229 D105 0.02855 -0.00005 0.00104 -0.00131 -0.00028 0.02827 D106 -3.12837 -0.00002 -0.00030 0.00024 -0.00009 -3.12846 D107 -3.10032 -0.00008 0.00299 -0.00288 0.00011 -3.10021 D108 0.02595 -0.00005 0.00164 -0.00133 0.00030 0.02625 Item Value Threshold Converged? Maximum Force 0.002687 0.002500 NO RMS Force 0.000658 0.001667 YES Maximum Displacement 0.340697 0.010000 NO RMS Displacement 0.084969 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899875 0.000000 3 P 2.964993 5.410000 0.000000 4 O 1.618619 1.651212 3.765444 0.000000 5 O 1.651079 4.049005 1.614122 2.476281 0.000000 6 O 3.774317 1.597312 5.915439 2.450023 4.860773 7 O 1.585944 3.686570 3.124408 2.553713 2.567931 8 O 3.024927 1.608980 5.925807 2.581117 4.560391 9 O 3.969401 6.572137 1.591269 4.982186 2.523189 10 O 3.915017 5.704707 1.603717 4.105930 2.511652 11 O 8.867493 6.988710 10.834871 7.941647 10.122957 12 O 8.440715 6.261125 10.121424 7.165624 9.415789 13 O 5.806116 4.305600 7.424241 4.794508 6.824067 14 O 1.472957 3.262688 4.016081 2.592180 2.613724 15 O 3.868826 1.471435 6.164328 2.610812 4.706041 16 O 3.280912 5.771348 1.485272 4.210621 2.592869 17 O 8.530946 7.480382 10.294926 8.056435 9.817825 18 N 7.112153 7.559876 8.671704 7.564755 8.386962 19 N 6.271121 5.359350 8.078129 5.796111 7.542744 20 N 7.537251 7.195118 9.253297 7.498234 8.859685 21 C 5.114982 2.629839 7.357160 3.849072 6.289147 22 C 6.715520 5.306448 8.449020 5.894852 7.873519 23 C 6.054942 3.912836 7.904536 4.787443 7.083305 24 C 7.494400 5.590656 9.536530 6.548729 8.760526 25 C 7.423371 5.157094 9.394902 6.211816 8.549065 26 C 7.457692 6.679642 9.228246 7.129679 8.761719 27 C 6.554952 6.624798 8.237887 6.744322 7.868035 28 C 5.045434 4.589143 6.874114 4.789399 6.338590 29 C 5.163033 5.309010 6.916778 5.324850 6.477525 30 H 2.194816 4.526827 2.522374 3.197896 2.522653 31 H 2.913500 2.175623 5.870475 2.852605 4.416831 32 H 4.269762 6.664668 2.186273 5.129835 2.719912 33 H 4.424053 6.075528 2.159739 4.515808 3.228341 34 H 8.994039 7.377263 10.902401 8.216426 10.273064 35 H 9.131136 7.009606 10.858493 7.936425 10.174960 36 H 8.120030 8.499965 9.618963 8.547225 9.380697 37 H 6.709839 7.533425 8.114872 7.362226 7.905889 38 H 5.613968 2.824409 7.876762 4.230528 6.701547 39 H 5.237390 2.923366 7.720826 4.225022 6.605911 40 H 7.514907 6.259216 8.976545 6.711145 8.560576 41 H 6.279386 4.159009 7.837612 4.873254 7.088642 42 H 7.195885 5.276880 9.485617 6.361861 8.590560 43 H 7.733760 5.210458 9.900695 6.481643 8.910809 44 H 4.230201 3.661799 6.078397 3.789850 5.469233 45 H 4.445410 5.118926 6.141744 4.900879 5.729386 6 7 8 9 10 6 O 0.000000 7 O 3.985498 0.000000 8 O 2.479902 3.539268 0.000000 9 O 7.299397 4.329172 6.980234 0.000000 10 O 6.029716 4.194513 6.590411 2.548537 0.000000 11 O 5.629441 8.318523 6.861103 12.338976 10.970666 12 O 4.792629 8.175982 6.742913 11.656257 9.899296 13 O 2.744853 5.288353 4.654778 8.968966 7.444350 14 O 4.488357 2.625511 2.877525 4.590564 5.107596 15 O 2.644961 4.964293 2.638776 7.157726 6.269462 16 O 6.009013 2.672763 6.045938 2.577376 2.619988 17 O 6.233909 7.566833 7.000534 11.742596 10.702761 18 N 7.038575 5.825643 6.520964 9.742104 9.682579 19 N 4.158585 5.357739 4.968728 9.529883 8.507795 20 N 6.271003 6.372398 6.400716 10.557991 9.959149 21 C 1.448208 5.244322 3.108397 8.740809 7.447119 22 C 3.852806 6.018028 5.290657 9.972394 8.617572 23 C 2.400473 5.902648 4.464656 9.399487 7.825243 24 C 4.242621 7.026306 5.497218 11.022361 9.702042 25 C 3.771909 7.217328 5.459863 10.885254 9.350790 26 C 5.547744 6.428948 6.103420 10.636369 9.745169 27 C 5.916322 5.323133 5.732413 9.459908 9.085567 28 C 3.637390 4.046025 4.098660 8.276107 7.451518 29 C 4.669924 3.961884 4.520769 8.181590 7.740895 30 H 4.734011 1.000518 4.524514 3.748176 3.669524 31 H 3.366106 3.669141 0.977519 6.732612 6.671847 32 H 7.513661 4.921573 7.186468 0.973178 2.719323 33 H 6.153624 4.399503 6.970219 3.226418 0.972837 34 H 6.034266 8.289570 7.110674 12.398125 11.128067 35 H 5.545891 8.765173 7.329296 12.401273 10.702628 36 H 7.909981 6.817722 7.456821 10.682961 10.611676 37 H 7.171185 5.384612 6.481131 9.080270 9.229594 38 H 2.090823 5.998161 3.496433 9.190817 7.867908 39 H 2.071527 5.263637 2.793317 9.056248 8.016750 40 H 4.750762 6.703633 6.328071 10.529221 9.054305 41 H 2.693833 6.235094 5.042423 9.340115 7.538233 42 H 4.152925 6.791365 4.912468 10.902312 9.802707 43 H 4.050377 7.708370 5.466256 11.332784 9.880641 44 H 2.671067 3.395552 3.447530 7.525213 6.551665 45 H 4.765632 3.168862 4.272101 7.305882 7.122883 11 12 13 14 15 11 O 0.000000 12 O 2.624223 0.000000 13 O 3.544059 2.997283 0.000000 14 O 9.431003 9.200730 6.703960 0.000000 15 O 7.768535 6.752400 5.331691 3.975145 0.000000 16 O 10.355089 9.911822 7.049986 4.394721 6.796957 17 O 2.724662 4.851361 4.053109 9.104831 8.627540 18 N 6.884171 8.504669 6.223002 7.367207 8.958164 19 N 3.373791 4.475287 2.371943 6.929179 6.617850 20 N 4.724488 6.551332 4.745699 7.987244 8.524335 21 C 4.516063 3.720611 2.441075 5.638730 3.278491 22 C 2.481775 3.020090 1.409431 7.480567 6.376238 23 C 3.599021 2.402137 1.441510 6.809710 4.601572 24 C 1.404638 2.417362 2.386431 8.058649 6.419532 25 C 2.403463 1.412977 2.368287 8.046409 5.715248 26 C 3.439354 5.216188 3.667733 8.016316 7.930349 27 C 5.637237 7.153791 4.890834 6.955452 8.019237 28 C 4.625214 5.369418 2.707648 5.708539 5.976452 29 C 5.652170 6.682645 4.063738 5.661586 6.740385 30 H 8.945407 8.743157 5.812104 3.307033 5.747379 31 H 7.777768 7.704048 5.617178 2.301769 2.884954 32 H 12.765951 11.944842 9.377748 4.769311 7.053284 33 H 10.748893 9.667390 7.216885 5.734918 6.750242 34 H 0.986180 3.457258 3.814214 9.560347 8.290525 35 H 2.015544 0.978355 3.527687 9.851666 7.558541 36 H 7.129844 8.954278 6.872187 8.369775 9.886737 37 H 7.691416 9.130256 6.645118 6.927070 8.945238 38 H 5.057518 3.956471 3.385116 6.015470 2.941387 39 H 4.242389 4.107273 2.777541 5.557006 3.692883 40 H 2.543690 3.083228 2.057762 8.381607 7.322218 41 H 4.353610 2.501402 2.046342 7.155081 4.657151 42 H 2.079848 3.345529 2.922832 7.574351 6.108166 43 H 2.907729 2.081764 3.306761 8.195382 5.539106 44 H 4.953014 5.161660 2.271241 5.029346 5.061074 45 H 6.636518 7.471206 4.694518 4.887417 6.565402 16 17 18 19 20 16 O 0.000000 17 O 9.485045 0.000000 18 N 7.576069 4.577368 0.000000 19 N 7.367522 2.283801 4.054624 0.000000 20 N 8.283160 2.290742 2.287311 2.385761 0.000000 21 C 7.384300 5.606636 7.202249 3.874560 6.065450 22 C 7.906187 2.667107 5.534774 1.486670 3.710194 23 C 7.779146 4.906876 7.288192 3.443410 5.800282 24 C 9.130595 2.949096 6.337422 2.537941 4.404113 25 C 9.203774 4.427912 7.616209 3.679690 5.817646 26 C 8.385458 1.240462 3.541116 1.424350 1.354403 27 C 7.235947 3.477431 1.359013 2.696021 1.327016 28 C 6.145341 3.527029 3.622565 1.360205 2.770377 29 C 6.017406 4.029058 2.415749 2.363994 2.427903 30 H 1.740111 8.060793 6.155649 5.899907 6.811377 31 H 6.091640 7.823412 6.899967 5.815308 7.046699 32 H 3.432326 12.343959 10.507456 10.096692 11.248527 33 H 2.647929 10.409349 9.534245 8.288038 9.725879 34 H 10.296588 1.831146 6.213586 3.047163 3.979063 35 H 10.555827 4.429762 8.450387 4.530954 6.361180 36 H 8.477962 4.636474 1.010083 4.596720 2.440810 37 H 6.981264 5.475464 1.007737 4.662238 3.203270 38 H 8.079580 6.495153 8.217689 4.914184 7.076140 39 H 7.639077 5.116839 6.521497 3.474456 5.430452 40 H 8.345465 2.520622 5.864796 2.083647 3.897681 41 H 7.828062 5.773660 8.177546 4.337197 6.719947 42 H 9.100771 3.130747 5.933091 2.578230 4.185039 43 H 9.821078 5.132654 8.204054 4.459922 6.476266 44 H 5.511391 4.360714 4.555569 2.077966 3.850697 45 H 5.223194 5.111649 2.707612 3.348324 3.407990 21 22 23 24 25 21 C 0.000000 22 C 3.276499 0.000000 23 C 1.525653 2.349158 0.000000 24 C 3.168989 1.553939 2.388785 0.000000 25 C 2.537835 2.410903 1.530108 1.542568 0.000000 26 C 5.151291 2.468332 4.674008 3.135697 4.559508 27 C 5.987928 4.176857 5.967512 5.027406 6.284565 28 C 3.802143 2.497965 3.771073 3.577283 4.438717 29 C 4.971746 3.743496 5.108080 4.733713 5.728444 30 H 6.030861 6.558059 6.539787 7.695646 7.889259 31 H 4.043990 6.234279 5.430710 6.431415 6.411074 32 H 8.949619 10.451635 9.675693 11.422565 11.173586 33 H 7.526711 8.364326 7.718343 9.541900 9.224668 34 H 5.061849 2.514559 4.188335 1.911649 3.215473 35 H 4.420205 3.148677 3.159509 2.354573 1.912244 36 H 7.972709 6.033926 7.956651 6.769461 8.142086 37 H 7.518955 6.136790 7.715470 7.026366 8.205665 38 H 1.095507 4.209045 2.167734 3.828437 2.879702 39 H 1.095547 3.183232 2.180546 2.896302 2.741704 40 H 4.233475 1.094166 3.070894 2.184788 2.967112 41 H 2.156913 3.162934 1.093170 3.314709 2.180382 42 H 3.057933 2.177295 2.825806 1.100470 2.184384 43 H 2.640362 3.364859 2.198233 2.204279 1.101090 44 H 3.112617 2.652974 3.216811 3.727991 4.212779 45 H 5.328822 4.623743 5.667545 5.620927 6.469286 26 27 28 29 30 26 C 0.000000 27 C 2.322743 0.000000 28 C 2.425740 2.375379 0.000000 29 C 2.791109 1.431144 1.361123 0.000000 30 H 6.922055 5.741030 4.607922 4.450117 0.000000 31 H 6.881438 6.268937 4.862808 5.082832 4.636263 32 H 11.260759 10.174223 8.865533 8.855084 4.468973 33 H 9.489909 8.910643 7.298555 7.617601 3.776975 34 H 2.745312 5.023295 4.381436 5.250268 8.873853 35 H 5.010713 7.125130 5.605246 6.847684 9.335050 36 H 3.792863 2.029832 4.401455 3.312200 7.112058 37 H 4.371168 2.064240 3.965807 2.626906 5.632340 38 H 6.136465 7.024680 4.884862 6.021674 6.799581 39 H 4.614210 5.357196 3.416665 4.454418 6.128590 40 H 2.632323 4.543780 3.184511 4.307532 7.124647 41 H 5.582976 6.859215 4.592533 5.932084 6.780766 42 H 3.109517 4.698427 3.418644 4.418817 7.551926 43 H 5.279326 6.917343 5.135999 6.360637 8.459516 44 H 3.379838 3.392971 1.083171 2.155396 4.004940 45 H 3.873572 2.212428 2.128505 1.082602 3.630787 31 32 33 34 35 31 H 0.000000 32 H 6.887289 0.000000 33 H 7.161789 3.548378 0.000000 34 H 8.003793 12.890761 10.870511 0.000000 35 H 8.288365 12.732584 10.444308 2.848639 0.000000 36 H 7.849342 11.467291 10.422714 6.362693 8.798126 37 H 6.751772 9.872278 9.114402 7.073892 9.159085 38 H 4.316259 9.291193 8.021869 5.733947 4.708281 39 H 3.714798 9.316349 8.126288 4.687333 4.615019 40 H 7.268648 11.045752 8.692435 2.413325 3.040901 41 H 5.971917 9.556054 7.395229 4.992876 3.425875 42 H 5.788146 11.293982 9.734911 2.401132 3.314325 43 H 6.359532 11.554720 9.845502 3.798348 2.475352 44 H 4.264429 8.050745 6.438723 4.905871 5.580344 45 H 4.671226 8.001970 7.071257 6.291942 7.727155 36 37 38 39 40 36 H 0.000000 37 H 1.730800 0.000000 38 H 8.984613 8.529418 0.000000 39 H 7.268558 6.883218 1.784855 0.000000 40 H 6.241468 6.510385 5.113839 4.248287 0.000000 41 H 8.860696 8.554657 2.462364 3.076823 3.645604 42 H 6.398216 6.609933 3.698933 2.423394 3.023359 43 H 8.738077 8.791272 2.608334 2.731862 4.006134 44 H 5.397341 4.748850 4.188437 2.963174 3.428666 45 H 3.702422 2.501527 6.335578 4.860779 5.229675 41 42 43 44 45 41 H 0.000000 42 H 3.876423 0.000000 43 H 2.764433 2.424821 0.000000 44 H 3.910480 3.641897 4.888502 0.000000 45 H 6.416236 5.257574 7.051910 2.509564 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.026174 0.024497 0.870701 2 15 0 -1.010980 -2.033226 1.208397 3 15 0 -4.990936 0.684683 -1.249453 4 8 0 -2.203042 -1.271116 0.357117 5 8 0 -4.395363 -0.185934 -0.027688 6 8 0 0.167972 -1.851126 0.146173 7 8 0 -2.300099 1.277262 0.223699 8 8 0 -0.580444 -0.976421 2.342689 9 8 0 -6.492778 0.976823 -0.812118 10 8 0 -5.082380 -0.391680 -2.434776 11 8 0 5.691478 -0.934924 -0.438681 12 8 0 4.469021 -2.886285 -1.697386 13 8 0 2.264407 -0.887283 -1.340495 14 8 0 -3.273752 0.036417 2.322653 15 8 0 -1.379540 -3.390970 1.639459 16 8 0 -4.203854 1.909700 -1.542485 17 8 0 5.219613 1.748314 -0.475579 18 7 0 2.241630 4.791159 1.205194 19 7 0 3.024705 1.129797 -0.350824 20 7 0 3.742361 3.297844 0.339393 21 6 0 1.494614 -2.334264 0.468514 22 6 0 3.414899 -0.137760 -1.022566 23 6 0 2.347269 -2.217469 -0.791231 24 6 0 4.322558 -1.041214 -0.142425 25 6 0 3.832447 -2.456551 -0.511381 26 6 0 4.066101 2.083885 -0.166474 27 6 0 2.484617 3.567984 0.665087 28 6 0 1.734729 1.426394 -0.037537 29 6 0 1.411370 2.636716 0.494641 30 1 0 -2.841179 1.750774 -0.472044 31 1 0 -1.273255 -0.861451 3.022643 32 1 0 -7.024016 0.184358 -0.620128 33 1 0 -4.648766 -0.069825 -3.243973 34 1 0 5.865163 0.034756 -0.484563 35 1 0 5.375599 -2.523166 -1.638733 36 1 0 2.995147 5.463416 1.181726 37 1 0 1.299114 5.136764 1.293260 38 1 0 1.439259 -3.377184 0.799257 39 1 0 1.894664 -1.720635 1.283157 40 1 0 3.942594 0.142020 -1.939333 41 1 0 1.971591 -2.900936 -1.557233 42 1 0 4.118654 -0.829868 0.918137 43 1 0 3.992948 -3.173500 0.308756 44 1 0 1.004367 0.654758 -0.248275 45 1 0 0.387055 2.870259 0.755913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2009613 0.0751752 0.0637817 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3796.0264406745 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28951143 A.U. after 12 cycles Convg = 0.6395D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002934550 RMS 0.000679167 Step number 33 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 4.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00420 0.00631 0.00840 0.00861 Eigenvalues --- 0.01053 0.01232 0.01761 0.02324 0.02579 Eigenvalues --- 0.02599 0.02650 0.02863 0.02893 0.02954 Eigenvalues --- 0.03234 0.03347 0.03734 0.03853 0.04414 Eigenvalues --- 0.04922 0.05132 0.05243 0.05291 0.05408 Eigenvalues --- 0.05422 0.05442 0.05526 0.05672 0.05919 Eigenvalues --- 0.06042 0.06191 0.06479 0.06634 0.06817 Eigenvalues --- 0.07314 0.07740 0.08126 0.08874 0.11507 Eigenvalues --- 0.11787 0.13349 0.13773 0.13901 0.14287 Eigenvalues --- 0.14470 0.14699 0.14795 0.15085 0.15481 Eigenvalues --- 0.15624 0.15885 0.15987 0.15999 0.16003 Eigenvalues --- 0.16024 0.16073 0.16207 0.16731 0.16997 Eigenvalues --- 0.17329 0.17374 0.18488 0.19389 0.19810 Eigenvalues --- 0.20699 0.21330 0.21602 0.21868 0.22053 Eigenvalues --- 0.22407 0.22573 0.22993 0.23430 0.24606 Eigenvalues --- 0.24662 0.24954 0.25037 0.25812 0.26306 Eigenvalues --- 0.27396 0.28612 0.30114 0.31153 0.33780 Eigenvalues --- 0.33985 0.34263 0.34290 0.34382 0.34585 Eigenvalues --- 0.37557 0.39233 0.40014 0.41606 0.44237 Eigenvalues --- 0.47426 0.48006 0.48803 0.49671 0.51328 Eigenvalues --- 0.52186 0.53172 0.54537 0.57792 0.58770 Eigenvalues --- 0.59940 0.61066 0.61372 0.62017 0.66781 Eigenvalues --- 0.67971 0.72725 0.75202 0.77029 0.77167 Eigenvalues --- 0.79173 0.82071 0.92077 0.92968 0.93818 Eigenvalues --- 0.95439 0.97234 0.98352 0.99566 1.00079 Eigenvalues --- 1.00353 1.01761 1.02875 1.307901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.437 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38769 -0.64552 0.18401 0.09778 -0.39394 DIIS coeff's: 0.52581 -0.15582 Cosine: 0.878 > 0.560 Length: 0.998 GDIIS step was calculated using 7 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.07060408 RMS(Int)= 0.00143917 Iteration 2 RMS(Cart)= 0.00433926 RMS(Int)= 0.00003981 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00003947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05875 -0.00106 0.00063 -0.00257 -0.00194 3.05681 R2 3.12009 -0.00266 0.00061 -0.00174 -0.00114 3.11895 R3 2.99700 -0.00031 -0.00081 -0.00317 -0.00398 2.99302 R4 2.78349 0.00036 0.00004 0.00110 0.00114 2.78463 R5 3.12034 -0.00111 0.00047 0.00094 0.00140 3.12174 R6 3.01848 -0.00080 0.00012 -0.00067 -0.00055 3.01793 R7 3.04053 0.00042 -0.00036 -0.00015 -0.00051 3.04002 R8 2.78061 -0.00025 -0.00009 0.00006 -0.00004 2.78057 R9 3.05025 0.00097 -0.00072 -0.00125 -0.00197 3.04828 R10 3.00706 0.00012 -0.00129 0.00112 -0.00017 3.00689 R11 3.03059 -0.00042 -0.00112 -0.00053 -0.00165 3.02893 R12 2.80676 -0.00065 0.00078 0.00003 0.00082 2.80757 R13 2.73672 -0.00061 0.00004 -0.00074 -0.00070 2.73601 R14 1.89071 -0.00172 0.00068 0.00025 0.00094 1.89164 R15 1.84724 -0.00006 -0.00038 0.00136 0.00098 1.84823 R16 1.83904 -0.00014 -0.00020 -0.00005 -0.00025 1.83879 R17 1.83840 -0.00022 -0.00026 -0.00011 -0.00036 1.83803 R18 2.65438 -0.00131 -0.00058 0.00145 0.00088 2.65526 R19 1.86361 -0.00050 0.00073 -0.00101 -0.00029 1.86332 R20 2.67014 -0.00208 -0.00156 -0.00250 -0.00407 2.66607 R21 1.84882 -0.00166 -0.00012 -0.00091 -0.00103 1.84779 R22 2.66344 -0.00102 -0.00132 -0.00044 -0.00172 2.66172 R23 2.72406 -0.00090 -0.00038 -0.00007 -0.00051 2.72355 R24 2.34413 -0.00083 0.00052 -0.00136 -0.00084 2.34330 R25 2.56816 0.00052 0.00030 0.00028 0.00058 2.56874 R26 1.90878 0.00024 0.00004 0.00022 0.00027 1.90905 R27 1.90435 0.00029 0.00011 0.00029 0.00040 1.90475 R28 2.80940 -0.00293 -0.00035 -0.00023 -0.00058 2.80882 R29 2.69163 -0.00013 -0.00194 0.00210 0.00014 2.69177 R30 2.57041 -0.00103 -0.00078 -0.00044 -0.00124 2.56917 R31 2.55945 0.00130 0.00011 0.00101 0.00113 2.56058 R32 2.50770 -0.00004 0.00034 -0.00024 0.00013 2.50782 R33 2.88307 0.00005 -0.00027 0.00129 0.00102 2.88408 R34 2.07021 -0.00012 -0.00001 -0.00042 -0.00043 2.06977 R35 2.07028 -0.00007 -0.00016 0.00032 0.00016 2.07045 R36 2.93652 -0.00145 -0.00067 -0.00005 -0.00063 2.93589 R37 2.06767 0.00016 0.00030 0.00029 0.00059 2.06827 R38 2.89148 0.00017 -0.00013 0.00097 0.00074 2.89223 R39 2.06579 -0.00006 -0.00030 0.00002 -0.00028 2.06551 R40 2.91503 -0.00009 -0.00139 0.00266 0.00128 2.91631 R41 2.07959 0.00034 -0.00003 -0.00034 -0.00037 2.07921 R42 2.08076 0.00029 0.00042 0.00089 0.00131 2.08207 R43 2.70447 0.00015 -0.00066 0.00029 -0.00035 2.70412 R44 2.57215 0.00008 0.00057 -0.00000 0.00057 2.57272 R45 2.04690 -0.00033 -0.00074 -0.00057 -0.00131 2.04559 R46 2.04582 0.00049 0.00001 0.00081 0.00082 2.04664 A1 1.71838 0.00109 0.00183 0.00211 0.00395 1.72234 A2 1.84421 -0.00016 0.00198 0.00295 0.00492 1.84913 A3 1.98748 0.00016 -0.00013 -0.00409 -0.00424 1.98324 A4 1.83211 -0.00076 -0.00409 0.00655 0.00245 1.83456 A5 1.98014 0.00044 0.00012 0.00270 0.00283 1.98297 A6 2.06315 -0.00056 0.00035 -0.00784 -0.00749 2.05566 A7 1.70862 -0.00059 0.00051 -0.00440 -0.00389 1.70472 A8 1.82707 -0.00127 -0.00169 -0.00319 -0.00487 1.82220 A9 1.97805 0.00121 0.00074 0.00484 0.00559 1.98364 A10 1.76852 0.00086 0.00057 0.00396 0.00453 1.77304 A11 2.07703 -0.00007 -0.00089 -0.00086 -0.00175 2.07528 A12 2.05620 -0.00035 0.00059 -0.00125 -0.00065 2.05555 A13 1.81238 0.00015 0.00165 0.00347 0.00512 1.81750 A14 1.79105 -0.00006 0.00141 -0.00208 -0.00067 1.79038 A15 1.98086 -0.00070 -0.00459 0.00083 -0.00376 1.97710 A16 1.84682 -0.00058 0.00028 -0.00443 -0.00415 1.84268 A17 1.98553 0.00077 0.00139 0.00051 0.00192 1.98745 A18 2.02412 0.00033 0.00018 0.00145 0.00164 2.02576 A19 2.18095 -0.00040 -0.00413 -0.00208 -0.00621 2.17473 A20 2.27719 -0.00239 -0.00915 0.01450 0.00535 2.28254 A21 2.08298 0.00123 -0.00215 0.00631 0.00416 2.08714 A22 1.99319 -0.00075 -0.00210 0.00247 0.00037 1.99355 A23 1.95841 -0.00048 0.00137 -0.00723 -0.00586 1.95255 A24 2.00416 -0.00021 0.00092 -0.00032 0.00060 2.00476 A25 1.94692 0.00009 0.00127 0.00031 0.00158 1.94850 A26 1.82953 -0.00088 -0.00406 0.00318 -0.00088 1.82865 A27 1.82789 0.00022 -0.00014 -0.00001 -0.00015 1.82774 A28 1.93676 -0.00031 -0.00053 0.00094 0.00031 1.93707 A29 2.04475 -0.00007 -0.00077 -0.00009 -0.00087 2.04388 A30 2.10671 0.00000 -0.00091 0.00018 -0.00073 2.10598 A31 2.06178 0.00009 -0.00065 0.00036 -0.00029 2.06149 A32 2.02384 0.00072 0.00098 0.00272 0.00397 2.02780 A33 2.13992 -0.00164 -0.00061 -0.00353 -0.00386 2.13607 A34 2.11474 0.00096 0.00045 -0.00039 0.00025 2.11499 A35 2.09518 -0.00002 0.00044 0.00045 0.00093 2.09611 A36 1.87826 -0.00056 0.00031 0.00274 0.00305 1.88131 A37 1.91613 0.00050 0.00110 0.00046 0.00157 1.91769 A38 1.88931 -0.00003 -0.00008 -0.00239 -0.00247 1.88684 A39 1.92880 0.00007 -0.00207 0.00087 -0.00120 1.92761 A40 1.94661 -0.00001 0.00046 -0.00153 -0.00107 1.94554 A41 1.90411 0.00002 0.00032 -0.00017 0.00016 1.90427 A42 1.91888 -0.00168 0.00016 -0.00357 -0.00346 1.91542 A43 1.87064 0.00104 0.00035 0.00110 0.00149 1.87214 A44 1.91841 0.00051 0.00019 -0.00022 -0.00003 1.91839 A45 1.97479 0.00029 -0.00019 0.00045 0.00026 1.97505 A46 1.86205 0.00061 0.00092 0.00257 0.00349 1.86554 A47 1.91934 -0.00079 -0.00143 -0.00040 -0.00185 1.91749 A48 1.93172 0.00030 0.00359 -0.00017 0.00344 1.93516 A49 1.84385 -0.00028 -0.00104 -0.00150 -0.00263 1.84121 A50 1.86521 -0.00018 -0.00117 -0.00109 -0.00220 1.86301 A51 1.96004 -0.00018 -0.00207 -0.00023 -0.00226 1.95778 A52 1.91629 0.00007 0.00068 0.00129 0.00194 1.91823 A53 1.94339 0.00026 0.00004 0.00153 0.00160 1.94499 A54 1.98864 -0.00050 -0.00208 0.00249 0.00041 1.98906 A55 1.90565 0.00114 -0.00254 0.00352 0.00096 1.90661 A56 1.94906 -0.00049 0.00113 -0.00538 -0.00424 1.94482 A57 1.78481 -0.00079 -0.00051 0.00140 0.00091 1.78572 A58 1.90283 0.00064 0.00106 -0.00110 -0.00005 1.90278 A59 1.92607 0.00001 0.00293 -0.00031 0.00263 1.92870 A60 1.90847 -0.00135 -0.00221 -0.00469 -0.00686 1.90161 A61 1.91417 0.00095 0.00096 0.00525 0.00622 1.92040 A62 1.94067 0.00043 0.00038 0.00015 0.00051 1.94118 A63 1.78112 0.00011 -0.00035 0.00069 0.00025 1.78137 A64 1.96000 0.00032 -0.00013 0.00110 0.00100 1.96100 A65 1.95299 -0.00050 0.00124 -0.00243 -0.00115 1.95184 A66 2.05605 0.00060 0.00033 0.00044 0.00077 2.05682 A67 2.16255 0.00028 0.00009 0.00037 0.00047 2.16301 A68 2.06458 -0.00088 -0.00040 -0.00080 -0.00123 2.06335 A69 2.03782 -0.00021 -0.00026 -0.00021 -0.00048 2.03733 A70 2.09315 0.00005 0.00076 0.00001 0.00075 2.09390 A71 2.15206 0.00016 -0.00049 0.00019 -0.00027 2.15178 A72 2.10511 -0.00005 0.00021 0.00084 0.00099 2.10610 A73 2.02564 -0.00025 -0.00006 -0.00190 -0.00196 2.02368 A74 2.15237 0.00031 -0.00015 0.00116 0.00102 2.15339 A75 2.03424 -0.00017 -0.00033 -0.00035 -0.00068 2.03356 A76 2.14174 0.00032 0.00096 0.00023 0.00119 2.14294 A77 2.10710 -0.00014 -0.00062 0.00017 -0.00046 2.10664 D1 -2.70940 0.00028 -0.00528 0.09154 0.08630 -2.62311 D2 1.68468 0.00076 -0.00203 0.08309 0.08106 1.76574 D3 -0.60826 0.00152 -0.00402 0.09421 0.09016 -0.51810 D4 -1.95748 0.00142 -0.00917 0.01814 0.00898 -1.94850 D5 -0.05848 0.00142 -0.00747 0.02361 0.01616 -0.04232 D6 2.21911 0.00039 -0.01013 0.02053 0.01037 2.22948 D7 1.94682 0.00019 -0.01935 -0.08340 -0.10277 1.84405 D8 0.14077 -0.00068 -0.02068 -0.08902 -0.10967 0.03110 D9 -2.08733 -0.00018 -0.01746 -0.09258 -0.11005 -2.19738 D10 -2.10937 0.00051 -0.00789 -0.06042 -0.06833 -2.17769 D11 -0.29481 0.00098 -0.00750 -0.05825 -0.06574 -0.36055 D12 1.96829 0.00038 -0.00752 -0.05896 -0.06648 1.90181 D13 3.10179 -0.00120 0.00079 0.01328 0.01407 3.11585 D14 1.23805 0.00009 0.00230 0.01689 0.01919 1.25724 D15 -1.04713 -0.00016 0.00164 0.01564 0.01728 -1.02985 D16 1.22548 -0.00020 -0.00473 -0.02671 -0.03144 1.19404 D17 2.99492 -0.00089 -0.00446 -0.03100 -0.03546 2.95946 D18 -0.99026 -0.00048 -0.00473 -0.02957 -0.03430 -1.02456 D19 -2.23350 0.00020 0.01003 0.08515 0.09520 -2.13830 D20 2.12899 0.00080 0.00872 0.08952 0.09824 2.22723 D21 -0.06878 0.00085 0.01024 0.08867 0.09889 0.03011 D22 -0.98445 0.00004 -0.00681 0.00463 -0.00216 -0.98662 D23 0.89487 -0.00018 -0.00456 0.00211 -0.00244 0.89243 D24 3.13704 0.00035 -0.00307 0.00088 -0.00221 3.13483 D25 -2.24040 0.00041 0.00140 0.03321 0.03461 -2.20578 D26 2.14814 0.00046 -0.00102 0.03167 0.03065 2.17879 D27 -0.07097 -0.00033 -0.00325 0.03359 0.03035 -0.04063 D28 2.99600 0.00073 -0.00022 -0.02769 -0.02791 2.96809 D29 0.89589 0.00069 0.00145 -0.03066 -0.02922 0.86667 D30 -1.18098 0.00038 0.00045 -0.02930 -0.02885 -1.20983 D31 0.82586 0.00002 0.01776 0.00815 0.02589 0.85175 D32 2.80876 -0.00051 0.01432 0.01354 0.02787 2.83663 D33 -1.33960 -0.00005 0.01702 0.01201 0.02904 -1.31056 D34 2.57141 -0.00080 -0.07216 -0.02440 -0.09662 2.47479 D35 0.63178 -0.00072 -0.07109 -0.02548 -0.09651 0.53526 D36 -1.53755 -0.00106 -0.07363 -0.02623 -0.09986 -1.63741 D37 -2.18745 -0.00019 0.00450 0.01760 0.02214 -2.16531 D38 -0.03443 -0.00020 0.00460 0.01668 0.02131 -0.01312 D39 2.05102 -0.00025 0.00318 0.01672 0.01996 2.07098 D40 1.78334 -0.00026 -0.00671 -0.01323 -0.01993 1.76341 D41 -0.34244 -0.00003 -0.00561 -0.01194 -0.01750 -0.35995 D42 -2.41384 -0.00010 -0.00455 -0.01243 -0.01698 -2.43082 D43 0.17206 -0.00003 0.00265 -0.00006 0.00260 0.17466 D44 -2.98802 -0.00007 0.00295 -0.00063 0.00232 -2.98570 D45 2.91336 0.00005 -0.00384 0.00126 -0.00258 2.91078 D46 -0.24672 0.00001 -0.00354 0.00068 -0.00286 -0.24958 D47 -2.97098 -0.00083 -0.01586 -0.01068 -0.02651 -2.99749 D48 1.22145 -0.00117 -0.01627 -0.00988 -0.02617 1.19528 D49 -0.89142 -0.00077 -0.01503 -0.01140 -0.02640 -0.91782 D50 0.06778 -0.00033 0.00137 -0.02381 -0.02244 0.04534 D51 -2.02298 -0.00068 0.00096 -0.02301 -0.02209 -2.04508 D52 2.14733 -0.00028 0.00220 -0.02453 -0.02233 2.12501 D53 -0.09854 -0.00002 0.00964 -0.00160 0.00796 -0.09058 D54 3.04796 -0.00005 0.01056 -0.00374 0.00671 3.05467 D55 -3.13890 -0.00034 -0.00736 0.01153 0.00420 -3.13470 D56 0.00760 -0.00037 -0.00643 0.00939 0.00295 0.01055 D57 -3.06322 -0.00024 -0.01269 0.00658 -0.00620 -3.06942 D58 0.06618 -0.00009 -0.01322 0.01490 0.00159 0.06776 D59 -0.02971 0.00026 0.00532 -0.00705 -0.00173 -0.03144 D60 3.09969 0.00040 0.00479 0.00127 0.00606 3.10575 D61 -3.12184 0.00022 0.00530 -0.00799 -0.00275 -3.12459 D62 0.01453 0.00025 0.00430 -0.00571 -0.00142 0.01310 D63 3.10701 -0.00007 -0.00087 -0.00067 -0.00154 3.10547 D64 -0.01542 -0.00002 -0.00119 -0.00008 -0.00126 -0.01668 D65 0.90300 -0.00036 -0.00101 -0.02049 -0.02145 0.88155 D66 2.95898 -0.00063 -0.00126 -0.02263 -0.02394 2.93504 D67 -1.15200 -0.00037 -0.00219 -0.01984 -0.02204 -1.17403 D68 2.99509 -0.00005 -0.00067 -0.01774 -0.01837 2.97673 D69 -1.23212 -0.00032 -0.00092 -0.01989 -0.02085 -1.25297 D70 0.94009 -0.00006 -0.00185 -0.01710 -0.01895 0.92114 D71 -1.16675 0.00002 -0.00136 -0.01840 -0.01971 -1.18646 D72 0.88923 -0.00025 -0.00161 -0.02054 -0.02220 0.86703 D73 3.06144 0.00001 -0.00254 -0.01775 -0.02030 3.04114 D74 2.44245 0.00095 -0.00596 -0.00836 -0.01432 2.42813 D75 0.38863 0.00031 -0.00163 -0.01461 -0.01622 0.37240 D76 -1.65059 0.00043 -0.00516 -0.01449 -0.01965 -1.67024 D77 -1.72256 -0.00026 -0.00566 -0.01180 -0.01746 -1.74002 D78 2.50680 -0.00089 -0.00133 -0.01805 -0.01937 2.48744 D79 0.46758 -0.00077 -0.00485 -0.01793 -0.02279 0.44480 D80 0.35759 0.00016 -0.00562 -0.00852 -0.01413 0.34345 D81 -1.69623 -0.00047 -0.00129 -0.01477 -0.01604 -1.71227 D82 2.54773 -0.00036 -0.00482 -0.01465 -0.01946 2.52827 D83 -1.45760 -0.00029 0.00432 -0.00271 0.00162 -1.45599 D84 0.56859 0.00029 0.00432 0.00168 0.00599 0.57458 D85 2.66268 -0.00008 0.00552 -0.00026 0.00526 2.66794 D86 2.71816 -0.00037 0.00180 -0.00141 0.00039 2.71855 D87 -1.53883 0.00021 0.00180 0.00298 0.00476 -1.53407 D88 0.55526 -0.00016 0.00300 0.00105 0.00403 0.55929 D89 0.56101 -0.00053 0.00241 -0.00408 -0.00169 0.55932 D90 2.58720 0.00005 0.00241 0.00031 0.00269 2.58989 D91 -1.60189 -0.00032 0.00361 -0.00163 0.00196 -1.59993 D92 -0.65787 -0.00080 -0.00004 -0.00082 -0.00086 -0.65872 D93 -2.67991 0.00029 0.00226 0.00202 0.00428 -2.67563 D94 1.50427 0.00009 0.00202 0.00148 0.00352 1.50779 D95 1.45431 -0.00127 -0.00386 0.00443 0.00055 1.45486 D96 -0.56774 -0.00018 -0.00155 0.00727 0.00570 -0.56204 D97 -2.66674 -0.00039 -0.00180 0.00674 0.00493 -2.66181 D98 -2.80645 -0.00094 -0.00169 0.00377 0.00208 -2.80436 D99 1.45469 0.00014 0.00062 0.00660 0.00723 1.46192 D100 -0.64431 -0.00006 0.00037 0.00607 0.00646 -0.63785 D101 -3.12800 -0.00004 -0.00040 0.00316 0.00278 -3.12523 D102 0.02905 -0.00013 -0.00221 -0.00060 -0.00283 0.02623 D103 -0.00616 -0.00009 -0.00008 0.00254 0.00248 -0.00369 D104 -3.13229 -0.00018 -0.00189 -0.00122 -0.00313 -3.13542 D105 0.02827 -0.00004 -0.00202 0.00116 -0.00089 0.02738 D106 -3.12846 0.00006 -0.00024 0.00484 0.00461 -3.12385 D107 -3.10021 -0.00019 -0.00144 -0.00776 -0.00925 -3.10946 D108 0.02625 -0.00010 0.00034 -0.00408 -0.00376 0.02249 Item Value Threshold Converged? Maximum Force 0.002935 0.002500 NO RMS Force 0.000679 0.001667 YES Maximum Displacement 0.381538 0.010000 NO RMS Displacement 0.069043 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.894920 0.000000 3 P 2.967148 5.406533 0.000000 4 O 1.617592 1.651954 3.765877 0.000000 5 O 1.650478 4.028898 1.613079 2.479264 0.000000 6 O 3.798822 1.597020 5.970258 2.446215 4.884676 7 O 1.583838 3.730365 3.132678 2.555968 2.568207 8 O 3.023825 1.608711 5.933629 2.576641 4.547455 9 O 3.937051 6.554462 1.591179 4.988473 2.527348 10 O 3.954562 5.757927 1.602842 4.168134 2.509480 11 O 8.912245 6.986855 10.945293 7.924918 10.174057 12 O 8.481326 6.255956 10.221859 7.155053 9.457636 13 O 5.871378 4.309575 7.548873 4.785721 6.895187 14 O 1.473560 3.222064 4.023266 2.588230 2.616115 15 O 3.840201 1.471415 6.111298 2.616197 4.642880 16 O 3.280529 5.744418 1.485704 4.156402 2.589145 17 O 8.544198 7.431996 10.406893 7.995049 9.857849 18 N 7.055324 7.458941 8.706445 7.436810 8.364817 19 N 6.295363 5.319092 8.177702 5.735772 7.583209 20 N 7.517586 7.116074 9.332289 7.399921 8.871425 21 C 5.144299 2.632450 7.416076 3.847065 6.309950 22 C 6.764360 5.295178 8.568158 5.867606 7.933666 23 C 6.100122 3.914151 7.996645 4.782972 7.126615 24 C 7.537897 5.587705 9.639294 6.532299 8.808052 25 C 7.464445 5.158248 9.487614 6.206033 8.588892 26 C 7.463209 6.621807 9.327197 7.055363 8.793095 27 C 6.521925 6.537779 8.294320 6.631561 7.865257 28 C 5.063285 4.541789 6.952772 4.712474 6.367953 29 C 5.143349 5.233835 6.967242 5.216329 6.478911 30 H 2.193516 4.530305 2.525959 3.157107 2.518797 31 H 2.862945 2.171828 5.817028 2.828228 4.352174 32 H 4.241551 6.660886 2.186478 5.165281 2.726792 33 H 4.459445 6.113406 2.159864 4.544736 3.214659 34 H 9.040413 7.370534 11.025649 8.195322 10.332432 35 H 9.138092 6.990459 10.916403 7.893813 10.182111 36 H 8.064909 8.398671 9.664054 8.422174 9.363723 37 H 6.647154 7.434335 8.134966 7.231232 7.877321 38 H 5.619724 2.818284 7.900441 4.223958 6.690569 39 H 5.281064 2.937973 7.793981 4.232783 6.641290 40 H 7.570100 6.252529 9.114005 6.687689 8.633496 41 H 6.325424 4.161193 7.931119 4.875579 7.132859 42 H 7.238050 5.279891 9.579210 6.350445 8.634187 43 H 7.765463 5.213943 9.974993 6.480519 8.936248 44 H 4.276536 3.638601 6.162475 3.732819 5.513820 45 H 4.408048 5.036988 6.162972 4.776768 5.711835 6 7 8 9 10 6 O 0.000000 7 O 4.078546 0.000000 8 O 2.484059 3.587792 0.000000 9 O 7.338200 4.261795 6.941801 0.000000 10 O 6.172438 4.286121 6.651560 2.543765 0.000000 11 O 5.616196 8.457842 6.886081 12.414795 11.187598 12 O 4.789890 8.319099 6.762087 11.743728 10.106576 13 O 2.741141 5.451455 4.695981 9.072832 7.673207 14 O 4.470126 2.618302 2.831203 4.553760 5.118260 15 O 2.643329 4.983613 2.638006 7.103847 6.248218 16 O 6.021725 2.673779 6.059566 2.579264 2.620935 17 O 6.179745 7.666721 6.970113 11.803803 10.929371 18 N 6.937962 5.801599 6.438232 9.702974 9.800424 19 N 4.101773 5.470455 4.965091 9.585261 8.707477 20 N 6.186817 6.420590 6.340964 10.574428 10.139032 21 C 1.447836 5.358079 3.128544 8.777684 7.590274 22 C 3.829236 6.162431 5.313733 10.059722 8.843853 23 C 2.403289 6.043771 4.491857 9.475299 8.015994 24 C 4.227655 7.164330 5.522004 11.090691 9.906830 25 C 3.770559 7.356178 5.483083 10.955668 9.544003 26 C 5.480961 6.516711 6.068994 10.682100 9.950506 27 C 5.823603 5.343527 5.669790 9.451655 9.230844 28 C 3.567511 4.146093 4.101878 8.310258 7.616012 29 C 4.581755 3.998843 4.486296 8.176320 7.870538 30 H 4.778168 1.001013 4.558181 3.698012 3.731734 31 H 3.365438 3.650771 0.978041 6.628220 6.658668 32 H 7.572868 4.865480 7.146227 0.973046 2.713125 33 H 6.284722 4.509124 7.035879 3.233620 0.972644 34 H 6.016815 8.428600 7.129072 12.481143 11.361325 35 H 5.516685 8.861783 7.335507 12.443748 10.870565 36 H 7.810844 6.797824 7.369021 10.651807 10.745667 37 H 7.072879 5.334962 6.403880 9.025782 9.323210 38 H 2.091443 6.087417 3.501951 9.197972 7.966288 39 H 2.069473 5.388532 2.829526 9.094418 8.169084 40 H 4.735993 6.852283 6.352779 10.639418 9.307937 41 H 2.709382 6.376855 5.066961 9.430510 7.732585 42 H 4.139542 6.921018 4.940359 10.953118 9.990797 43 H 4.052183 7.834854 5.484093 11.382474 10.048411 44 H 2.615652 3.533094 3.492432 7.575578 6.714052 45 H 4.673527 3.162594 4.236850 7.271419 7.209706 11 12 13 14 15 11 O 0.000000 12 O 2.633155 0.000000 13 O 3.540196 2.986555 0.000000 14 O 9.434931 9.193044 6.734507 0.000000 15 O 7.764536 6.732661 5.320635 3.912752 0.000000 16 O 10.445845 9.975297 7.136759 4.435435 6.729568 17 O 2.726593 4.878945 4.058182 9.081603 8.579710 18 N 6.899494 8.509758 6.218262 7.308780 8.863100 19 N 3.383121 4.479439 2.368078 6.929673 6.576989 20 N 4.735702 6.564842 4.744403 7.946550 8.449323 21 C 4.513875 3.714160 2.444205 5.620498 3.273061 22 C 2.482200 3.025676 1.408522 7.495996 6.358423 23 C 3.599837 2.394906 1.441242 6.809644 4.587732 24 C 1.405101 2.421477 2.386751 8.060967 6.413340 25 C 2.405215 1.410825 2.366033 8.038970 5.707231 26 C 3.446986 5.231817 3.668445 7.993696 7.874175 27 C 5.651907 7.158730 4.885883 6.915237 7.937871 28 C 4.637824 5.362402 2.696888 5.719179 5.930320 29 C 5.668049 6.678157 4.054488 5.646895 6.670916 30 H 9.060288 8.843980 5.933033 3.334421 5.723152 31 H 7.813730 7.727401 5.653301 2.210296 2.891360 32 H 12.852010 12.050926 9.498664 4.714269 7.011083 33 H 10.984589 9.880182 7.453015 5.751966 6.708290 34 H 0.986027 3.477681 3.821107 9.567479 8.282171 35 H 2.001988 0.977810 3.459282 9.820882 7.543009 36 H 7.142313 8.964172 6.869418 8.307012 9.790494 37 H 7.707403 9.132156 6.640114 6.876045 8.851830 38 H 5.067808 3.955230 3.385419 5.969769 2.926166 39 H 4.231467 4.092996 2.789450 5.554557 3.703621 40 H 2.539738 3.101455 2.057197 8.404551 7.308308 41 H 4.355752 2.493606 2.044378 7.154385 4.636303 42 H 2.077163 3.348791 2.932415 7.575742 6.113279 43 H 2.910709 2.080786 3.307024 8.173629 5.537212 44 H 4.961150 5.142884 2.254109 5.071173 5.032545 45 H 6.652979 7.460521 4.682628 4.875560 6.489655 16 17 18 19 20 16 O 0.000000 17 O 9.592488 0.000000 18 N 7.643432 4.577810 0.000000 19 N 7.457403 2.284025 4.055097 0.000000 20 N 8.375784 2.291173 2.287291 2.385453 0.000000 21 C 7.415478 5.570863 7.141808 3.844460 6.012283 22 C 7.999706 2.672352 5.535763 1.486361 3.712360 23 C 7.834233 4.900919 7.262137 3.430194 5.781011 24 C 9.213306 2.932999 6.332807 2.537623 4.394748 25 C 9.267099 4.423051 7.601534 3.674072 5.805793 26 C 8.484898 1.240019 3.542144 1.424423 1.354999 27 C 7.312360 3.478168 1.359320 2.696247 1.327082 28 C 6.218163 3.526520 3.622960 1.359546 2.769246 29 C 6.079579 4.029696 2.416376 2.364352 2.427616 30 H 1.739205 8.164319 6.182669 6.002054 6.884781 31 H 6.056878 7.796344 6.810084 5.813027 6.986584 32 H 3.433987 12.408876 10.457947 10.157897 11.261531 33 H 2.649986 10.673602 9.699185 8.513742 9.949110 34 H 10.404804 1.839602 6.236923 3.065535 3.998771 35 H 10.571908 4.406109 8.409541 4.479612 6.325331 36 H 8.556604 4.635696 1.010224 4.596329 2.440052 37 H 7.037621 5.475804 1.007951 4.662976 3.203070 38 H 8.079022 6.467651 8.155656 4.889671 7.026821 39 H 7.697790 5.065658 6.467136 3.450058 5.372672 40 H 8.450673 2.547033 5.875402 2.086218 3.914070 41 H 7.873730 5.781174 8.155252 4.327582 6.709479 42 H 9.183377 3.080038 5.912759 2.572421 4.150596 43 H 9.871590 5.113943 8.177138 4.450311 6.451271 44 H 5.577165 4.358595 4.556228 2.075578 3.848940 45 H 5.261849 5.112712 2.709757 3.348627 3.408653 21 22 23 24 25 21 C 0.000000 22 C 3.267847 0.000000 23 C 1.526191 2.348443 0.000000 24 C 3.165231 1.553604 2.389856 0.000000 25 C 2.536683 2.412051 1.530501 1.543246 0.000000 26 C 5.109159 2.471183 4.660587 3.125053 4.550864 27 C 5.933592 4.177497 5.943934 5.023922 6.272013 28 C 3.771546 2.494487 3.751335 3.583377 4.431746 29 C 4.927493 3.741914 5.084018 4.737461 5.718276 30 H 6.100154 6.675059 6.634148 7.805635 7.988647 31 H 4.068653 6.257930 5.457788 6.465336 6.441600 32 H 9.000391 10.551353 9.769295 11.501082 11.258728 33 H 7.666278 8.608646 7.909030 9.762105 9.424032 34 H 5.057031 2.524762 4.194565 1.911325 3.220222 35 H 4.406323 3.088775 3.129107 2.329100 1.909891 36 H 7.910722 6.035148 7.932214 6.760895 8.126939 37 H 7.463056 6.137452 7.690131 7.024921 8.192512 38 H 1.095277 4.206040 2.167172 3.835140 2.887033 39 H 1.095634 3.175952 2.180323 2.885534 2.729901 40 H 4.231736 1.094480 3.078367 2.183373 2.975553 41 H 2.158689 3.165679 1.093021 3.316926 2.181761 42 H 3.059676 2.176818 2.832500 1.100272 2.186746 43 H 2.640623 3.364876 2.199820 2.204587 1.101786 44 H 3.097470 2.645473 3.196227 3.735969 4.205455 45 H 5.284888 4.621044 5.640293 5.626412 6.457685 26 27 28 29 30 26 C 0.000000 27 C 2.323939 0.000000 28 C 2.425405 2.374976 0.000000 29 C 2.792142 1.430959 1.361422 0.000000 30 H 7.017070 5.794623 4.696727 4.505918 0.000000 31 H 6.849232 6.203403 4.864439 5.045531 4.616612 32 H 11.308229 10.160651 8.904114 8.848214 4.428536 33 H 9.732097 9.097038 7.484354 7.777223 3.853732 34 H 2.762155 5.046578 4.402251 5.274620 8.997383 35 H 4.973263 7.081788 5.547999 6.795435 9.388281 36 H 3.792784 2.029700 4.401027 3.312300 7.145004 37 H 4.372235 2.064278 3.966704 2.627628 5.640996 38 H 6.100680 6.971293 4.855705 5.976870 6.842630 39 H 4.564977 5.308828 3.409198 4.430092 6.219885 40 H 2.650060 4.552702 3.177120 4.306237 7.247973 41 H 5.579209 6.839448 4.569081 5.905384 6.869568 42 H 3.073258 4.681209 3.432968 4.424022 7.659355 43 H 5.259416 6.894737 5.129048 6.346641 8.547648 44 H 3.378120 3.392416 1.082479 2.155665 4.105659 45 H 3.875060 2.213329 2.128868 1.083038 3.655771 31 32 33 34 35 31 H 0.000000 32 H 6.776054 0.000000 33 H 7.155455 3.552955 0.000000 34 H 8.031433 12.981876 11.129089 0.000000 35 H 8.302805 12.796917 10.616753 2.831273 0.000000 36 H 7.754058 11.424714 10.608414 6.382352 8.761123 37 H 6.663863 9.806754 9.253276 7.097595 9.113730 38 H 4.330916 9.311610 8.112516 5.739714 4.721557 39 H 3.762156 9.361652 8.282401 4.671615 4.594617 40 H 7.291481 11.171434 8.967252 2.422807 2.972074 41 H 5.992403 9.669682 7.582346 5.004064 3.397411 42 H 5.830326 11.350728 9.939438 2.386021 3.304402 43 H 6.390178 11.616757 10.017732 3.797498 2.512856 44 H 4.302529 8.109785 6.609587 4.921943 5.514291 45 H 4.629505 7.964630 7.184781 6.316897 7.671535 36 37 38 39 40 36 H 0.000000 37 H 1.730954 0.000000 38 H 8.921750 8.469839 0.000000 39 H 7.207015 6.839567 1.784841 0.000000 40 H 6.255219 6.517205 5.118418 4.243675 0.000000 41 H 8.843176 8.530316 2.456832 3.077033 3.659991 42 H 6.367668 6.598687 3.712085 2.417409 3.018255 43 H 8.708160 8.768092 2.621059 2.715533 4.013084 44 H 5.397289 4.750753 4.170152 2.985955 3.411993 45 H 3.704433 2.504190 6.287262 4.845091 5.225116 41 42 43 44 45 41 H 0.000000 42 H 3.882887 0.000000 43 H 2.766248 2.425444 0.000000 44 H 3.878994 3.669614 4.886718 0.000000 45 H 6.382047 5.270053 7.038155 2.510195 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.028058 0.049289 0.856050 2 15 0 -0.978316 -1.965123 1.204271 3 15 0 -5.068595 0.603083 -1.225652 4 8 0 -2.147062 -1.198546 0.323736 5 8 0 -4.403252 -0.227674 -0.013552 6 8 0 0.219873 -1.794794 0.162252 7 8 0 -2.384241 1.343822 0.209344 8 8 0 -0.571649 -0.901850 2.340943 9 8 0 -6.529346 0.953337 -0.700886 10 8 0 -5.273018 -0.521780 -2.349039 11 8 0 5.738693 -0.928367 -0.415322 12 8 0 4.517745 -2.922207 -1.626683 13 8 0 2.325477 -0.912338 -1.354836 14 8 0 -3.240388 0.043045 2.314219 15 8 0 -1.357837 -3.319446 1.636516 16 8 0 -4.273533 1.791602 -1.628907 17 8 0 5.244350 1.752963 -0.435492 18 7 0 2.194330 4.785065 1.132973 19 7 0 3.049235 1.123823 -0.386323 20 7 0 3.731127 3.296531 0.324131 21 6 0 1.535514 -2.297826 0.497330 22 6 0 3.464323 -0.148784 -1.032421 23 6 0 2.397472 -2.223094 -0.759930 24 6 0 4.367599 -1.028639 -0.124880 25 6 0 3.880048 -2.454356 -0.458399 26 6 0 4.079466 2.082812 -0.167365 27 6 0 2.461108 3.562181 0.602748 28 6 0 1.747867 1.416272 -0.123110 29 6 0 1.398781 2.626669 0.393173 30 1 0 -2.919301 1.738597 -0.538915 31 1 0 -1.294464 -0.762537 2.984910 32 1 0 -7.065015 0.184610 -0.438330 33 1 0 -4.867674 -0.262413 -3.194297 34 1 0 5.916044 0.040549 -0.460021 35 1 0 5.393630 -2.487555 -1.622724 36 1 0 2.945994 5.460010 1.134550 37 1 0 1.247880 5.128040 1.183616 38 1 0 1.460227 -3.332506 0.848613 39 1 0 1.943699 -1.675027 1.301022 40 1 0 4.004034 0.119701 -1.945938 41 1 0 2.026990 -2.929026 -1.507658 42 1 0 4.161123 -0.787247 0.928541 43 1 0 4.033187 -3.147383 0.384330 44 1 0 1.031647 0.637780 -0.352765 45 1 0 0.364127 2.854189 0.618332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2051377 0.0741114 0.0631185 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3794.0947800429 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29016556 A.U. after 12 cycles Convg = 0.5284D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003072472 RMS 0.000558422 Step number 34 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00412 0.00633 0.00775 0.00937 Eigenvalues --- 0.01071 0.01200 0.01761 0.02326 0.02557 Eigenvalues --- 0.02586 0.02633 0.02664 0.02883 0.02896 Eigenvalues --- 0.03235 0.03449 0.03742 0.03853 0.04430 Eigenvalues --- 0.04725 0.05143 0.05186 0.05301 0.05354 Eigenvalues --- 0.05413 0.05443 0.05526 0.05678 0.05910 Eigenvalues --- 0.06040 0.06221 0.06276 0.06509 0.06776 Eigenvalues --- 0.07313 0.07736 0.08125 0.08876 0.11761 Eigenvalues --- 0.12345 0.13346 0.13851 0.13967 0.14336 Eigenvalues --- 0.14473 0.14748 0.14824 0.15058 0.15424 Eigenvalues --- 0.15644 0.15878 0.15978 0.15998 0.16002 Eigenvalues --- 0.16011 0.16077 0.16205 0.16775 0.16938 Eigenvalues --- 0.17353 0.17411 0.18710 0.19292 0.19787 Eigenvalues --- 0.20826 0.21344 0.21592 0.21866 0.22088 Eigenvalues --- 0.22498 0.22580 0.23225 0.23381 0.24659 Eigenvalues --- 0.24720 0.24953 0.25035 0.25959 0.26935 Eigenvalues --- 0.27332 0.28835 0.30200 0.31341 0.33772 Eigenvalues --- 0.33991 0.34275 0.34329 0.34387 0.34585 Eigenvalues --- 0.37567 0.39209 0.39974 0.41669 0.44366 Eigenvalues --- 0.46589 0.47732 0.48805 0.49695 0.51263 Eigenvalues --- 0.51996 0.52969 0.54251 0.57256 0.58324 Eigenvalues --- 0.59911 0.60830 0.61067 0.61806 0.66813 Eigenvalues --- 0.67973 0.72750 0.74667 0.77029 0.77173 Eigenvalues --- 0.79251 0.82154 0.92087 0.92896 0.93678 Eigenvalues --- 0.95657 0.97249 0.98332 0.99570 1.00082 Eigenvalues --- 1.00346 1.01765 1.03649 1.305241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.61681 -0.23544 0.13127 -0.57215 -0.11478 DIIS coeff's: -0.39080 0.90899 -0.33654 0.04825 -0.06454 DIIS coeff's: 0.03149 0.01326 -0.09834 0.19620 -0.01751 DIIS coeff's: -0.18550 0.06933 Cosine: 0.616 > 0.000 Length: 1.592 GDIIS step was calculated using 17 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.14330702 RMS(Int)= 0.00535243 Iteration 2 RMS(Cart)= 0.01891336 RMS(Int)= 0.00014384 Iteration 3 RMS(Cart)= 0.00015461 RMS(Int)= 0.00011678 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05681 -0.00031 -0.00301 -0.00029 -0.00330 3.05351 R2 3.11895 -0.00307 -0.00300 -0.00250 -0.00550 3.11345 R3 2.99302 0.00032 -0.00465 -0.00172 -0.00637 2.98665 R4 2.78463 0.00048 0.00094 0.00154 0.00248 2.78711 R5 3.12174 0.00019 0.00091 0.00320 0.00410 3.12584 R6 3.01793 -0.00069 -0.00143 -0.00015 -0.00158 3.01635 R7 3.04002 -0.00013 -0.00109 -0.00062 -0.00171 3.03831 R8 2.78057 -0.00007 -0.00005 0.00028 0.00023 2.78080 R9 3.04828 0.00181 -0.00296 0.00243 -0.00053 3.04775 R10 3.00689 0.00031 -0.00018 0.00148 0.00131 3.00820 R11 3.02893 -0.00039 -0.00185 -0.00056 -0.00241 3.02652 R12 2.80757 -0.00127 0.00033 -0.00102 -0.00069 2.80688 R13 2.73601 -0.00046 -0.00044 -0.00149 -0.00193 2.73408 R14 1.89164 -0.00179 -0.00004 -0.00079 -0.00083 1.89081 R15 1.84823 0.00045 0.00036 0.00252 0.00288 1.85111 R16 1.83879 0.00001 -0.00106 0.00080 -0.00026 1.83853 R17 1.83803 -0.00003 -0.00126 0.00085 -0.00041 1.83762 R18 2.65526 -0.00164 -0.00253 0.00014 -0.00238 2.65287 R19 1.86332 -0.00062 -0.00221 0.00008 -0.00213 1.86119 R20 2.66607 -0.00022 -0.00610 -0.00022 -0.00632 2.65976 R21 1.84779 -0.00065 -0.00345 0.00017 -0.00327 1.84452 R22 2.66172 -0.00069 -0.00233 -0.00055 -0.00288 2.65885 R23 2.72355 -0.00048 -0.00137 -0.00091 -0.00215 2.72140 R24 2.34330 -0.00039 -0.00140 -0.00078 -0.00219 2.34111 R25 2.56874 0.00033 -0.00017 0.00073 0.00055 2.56929 R26 1.90905 0.00012 -0.00012 0.00041 0.00030 1.90934 R27 1.90475 0.00013 0.00004 0.00039 0.00043 1.90518 R28 2.80882 -0.00247 -0.00003 -0.00132 -0.00135 2.80747 R29 2.69177 -0.00038 0.00066 0.00086 0.00149 2.69326 R30 2.56917 -0.00033 -0.00212 0.00076 -0.00143 2.56774 R31 2.56058 0.00082 0.00091 0.00102 0.00196 2.56253 R32 2.50782 -0.00010 0.00004 -0.00023 -0.00013 2.50769 R33 2.88408 0.00020 0.00011 0.00232 0.00243 2.88651 R34 2.06977 -0.00002 -0.00044 -0.00009 -0.00052 2.06925 R35 2.07045 -0.00005 0.00009 0.00046 0.00055 2.07100 R36 2.93589 -0.00113 -0.00284 0.00217 -0.00080 2.93508 R37 2.06827 0.00016 0.00135 0.00018 0.00153 2.06980 R38 2.89223 0.00077 0.00243 0.00150 0.00401 2.89624 R39 2.06551 -0.00015 -0.00113 0.00054 -0.00059 2.06491 R40 2.91631 -0.00082 -0.00395 0.00232 -0.00172 2.91459 R41 2.07921 0.00016 0.00084 -0.00072 0.00012 2.07933 R42 2.08207 -0.00023 0.00053 0.00032 0.00084 2.08292 R43 2.70412 0.00026 -0.00121 0.00070 -0.00048 2.70364 R44 2.57272 -0.00015 0.00106 -0.00072 0.00031 2.57303 R45 2.04559 0.00000 -0.00262 0.00089 -0.00173 2.04386 R46 2.04664 0.00022 0.00037 0.00095 0.00132 2.04797 A1 1.72234 0.00069 0.00379 0.00369 0.00745 1.72978 A2 1.84913 -0.00007 0.00795 -0.00196 0.00598 1.85510 A3 1.98324 0.00067 -0.00274 0.00126 -0.00149 1.98175 A4 1.83456 -0.00110 -0.00268 0.00500 0.00227 1.83683 A5 1.98297 0.00010 0.00517 -0.00501 0.00015 1.98313 A6 2.05566 -0.00024 -0.00915 -0.00178 -0.01090 2.04475 A7 1.70472 -0.00033 -0.00741 -0.00148 -0.00889 1.69583 A8 1.82220 0.00011 -0.00433 0.00451 0.00019 1.82239 A9 1.98364 0.00021 0.00656 0.00005 0.00658 1.99022 A10 1.77304 0.00023 0.00574 -0.00115 0.00457 1.77761 A11 2.07528 -0.00014 -0.00154 -0.00294 -0.00447 2.07081 A12 2.05555 -0.00009 -0.00056 0.00126 0.00069 2.05624 A13 1.81750 -0.00009 0.00582 -0.00095 0.00488 1.82238 A14 1.79038 -0.00010 0.00147 -0.00156 -0.00008 1.79030 A15 1.97710 -0.00049 -0.00667 0.00177 -0.00490 1.97220 A16 1.84268 -0.00023 -0.00466 -0.00253 -0.00718 1.83549 A17 1.98745 0.00042 0.00274 -0.00188 0.00088 1.98833 A18 2.02576 0.00042 0.00164 0.00450 0.00615 2.03191 A19 2.17473 0.00144 -0.00581 0.00926 0.00345 2.17818 A20 2.28254 -0.00268 0.00216 0.01034 0.01250 2.29504 A21 2.08714 0.00014 0.00163 0.00278 0.00441 2.09155 A22 1.99355 -0.00033 -0.00069 0.00662 0.00593 1.99948 A23 1.95255 -0.00041 -0.00658 -0.00559 -0.01217 1.94038 A24 2.00476 -0.00021 -0.00021 -0.00093 -0.00114 2.00362 A25 1.94850 0.00002 0.00060 0.00090 0.00150 1.95000 A26 1.82865 -0.00158 -0.00637 0.00055 -0.00581 1.82284 A27 1.82774 0.00093 0.00598 -0.00193 0.00405 1.83179 A28 1.93707 -0.00021 0.00197 -0.00015 0.00153 1.93861 A29 2.04388 -0.00004 0.00018 -0.00017 -0.00000 2.04388 A30 2.10598 0.00000 0.00006 0.00034 0.00039 2.10637 A31 2.06149 0.00007 0.00034 0.00096 0.00129 2.06278 A32 2.02780 -0.00081 0.00503 0.00067 0.00639 2.03420 A33 2.13607 -0.00007 -0.00591 -0.00189 -0.00704 2.12903 A34 2.11499 0.00091 -0.00110 0.00113 0.00060 2.11559 A35 2.09611 -0.00021 0.00259 -0.00157 0.00114 2.09725 A36 1.88131 -0.00036 0.00523 0.00036 0.00559 1.88690 A37 1.91769 0.00021 0.00502 -0.00352 0.00151 1.91920 A38 1.88684 0.00007 -0.00264 -0.00104 -0.00366 1.88318 A39 1.92761 0.00005 -0.00262 0.00168 -0.00096 1.92665 A40 1.94554 0.00009 -0.00428 0.00226 -0.00203 1.94351 A41 1.90427 -0.00005 -0.00053 0.00011 -0.00041 1.90386 A42 1.91542 -0.00040 -0.00384 -0.00256 -0.00619 1.90923 A43 1.87214 0.00045 0.00075 0.00070 0.00109 1.87323 A44 1.91839 0.00036 0.00001 0.00056 0.00056 1.91895 A45 1.97505 -0.00038 0.00097 0.00070 0.00188 1.97693 A46 1.86554 0.00016 0.00525 -0.00087 0.00435 1.86989 A47 1.91749 -0.00019 -0.00321 0.00147 -0.00178 1.91571 A48 1.93516 0.00023 0.00514 -0.00009 0.00502 1.94019 A49 1.84121 -0.00022 -0.00234 -0.00076 -0.00310 1.83812 A50 1.86301 -0.00016 -0.00278 -0.00132 -0.00407 1.85894 A51 1.95778 0.00011 -0.00331 -0.00017 -0.00353 1.95425 A52 1.91823 0.00005 0.00486 0.00189 0.00674 1.92498 A53 1.94499 -0.00003 -0.00174 0.00027 -0.00146 1.94353 A54 1.98906 -0.00078 -0.00110 0.00102 0.00008 1.98914 A55 1.90661 0.00037 -0.00462 0.00115 -0.00314 1.90347 A56 1.94482 0.00017 0.00157 -0.00105 0.00039 1.94521 A57 1.78572 -0.00001 0.00359 -0.00197 0.00110 1.78682 A58 1.90278 0.00023 0.00138 0.00054 0.00187 1.90465 A59 1.92870 0.00000 -0.00055 0.00028 -0.00031 1.92839 A60 1.90161 0.00040 -0.00501 0.00377 -0.00115 1.90045 A61 1.92040 -0.00017 0.00423 -0.00119 0.00305 1.92345 A62 1.94118 -0.00007 0.00237 0.00013 0.00243 1.94361 A63 1.78137 -0.00027 0.00180 -0.00085 0.00070 1.78206 A64 1.96100 0.00003 0.00010 -0.00098 -0.00082 1.96018 A65 1.95184 0.00007 -0.00357 -0.00086 -0.00428 1.94756 A66 2.05682 0.00020 0.00272 0.00064 0.00323 2.06005 A67 2.16301 0.00035 -0.00000 -0.00073 -0.00087 2.16215 A68 2.06335 -0.00055 -0.00232 0.00009 -0.00237 2.06098 A69 2.03733 -0.00016 -0.00084 -0.00023 -0.00111 2.03622 A70 2.09390 -0.00013 0.00187 -0.00109 0.00073 2.09464 A71 2.15178 0.00029 -0.00100 0.00131 0.00039 2.15218 A72 2.10610 -0.00037 0.00295 -0.00148 0.00138 2.10748 A73 2.02368 0.00001 -0.00277 -0.00077 -0.00348 2.02020 A74 2.15339 0.00036 -0.00024 0.00225 0.00208 2.15547 A75 2.03356 -0.00007 -0.00181 0.00064 -0.00118 2.03238 A76 2.14294 0.00016 0.00214 -0.00049 0.00164 2.14458 A77 2.10664 -0.00009 -0.00029 -0.00011 -0.00041 2.10623 D1 -2.62311 0.00037 0.11271 0.08317 0.19594 -2.42716 D2 1.76574 0.00132 0.11230 0.07701 0.18927 1.95500 D3 -0.51810 0.00119 0.11992 0.08004 0.19994 -0.31816 D4 -1.94850 0.00140 0.01223 0.01703 0.02928 -1.91922 D5 -0.04232 0.00127 0.02132 0.01747 0.03882 -0.00351 D6 2.22948 0.00015 0.01100 0.01553 0.02649 2.25597 D7 1.84405 -0.00042 -0.10957 -0.08119 -0.19074 1.65331 D8 0.03110 -0.00075 -0.11553 -0.08635 -0.20187 -0.17077 D9 -2.19738 0.00025 -0.11330 -0.08261 -0.19595 -2.39333 D10 -2.17769 0.00038 -0.08134 -0.04944 -0.13085 -2.30854 D11 -0.36055 0.00054 -0.07850 -0.05018 -0.12866 -0.48920 D12 1.90181 0.00066 -0.07803 -0.04499 -0.12298 1.77883 D13 3.11585 -0.00024 0.02703 0.00712 0.03411 -3.13323 D14 1.25724 -0.00031 0.03222 0.00304 0.03527 1.29251 D15 -1.02985 -0.00029 0.02892 0.00459 0.03354 -0.99631 D16 1.19404 -0.00038 -0.02708 -0.03412 -0.06121 1.13284 D17 2.95946 -0.00063 -0.03436 -0.03487 -0.06925 2.89021 D18 -1.02456 -0.00069 -0.03179 -0.03894 -0.07072 -1.09528 D19 -2.13830 0.00032 0.10469 0.06587 0.17058 -1.96772 D20 2.22723 0.00064 0.10733 0.06946 0.17679 2.40402 D21 0.03011 0.00049 0.10820 0.06393 0.17211 0.20223 D22 -0.98662 -0.00000 0.00225 0.00417 0.00644 -0.98018 D23 0.89243 -0.00023 0.00440 0.00121 0.00561 0.89804 D24 3.13483 0.00043 0.00486 0.00375 0.00859 -3.13976 D25 -2.20578 0.00036 0.04668 0.03084 0.07752 -2.12827 D26 2.17879 0.00057 0.04132 0.03329 0.07460 2.25339 D27 -0.04063 -0.00009 0.04032 0.03463 0.07495 0.03432 D28 2.96809 0.00067 -0.03560 -0.00463 -0.04024 2.92785 D29 0.86667 0.00072 -0.03852 -0.00484 -0.04338 0.82328 D30 -1.20983 0.00061 -0.03929 -0.00232 -0.04157 -1.25140 D31 0.85175 -0.00016 0.02861 0.01362 0.04251 0.89426 D32 2.83663 -0.00038 0.02956 0.01251 0.04191 2.87853 D33 -1.31056 -0.00001 0.02679 0.01295 0.03963 -1.27093 D34 2.47479 0.00002 -0.02200 -0.00857 -0.03072 2.44408 D35 0.53526 0.00021 -0.02374 -0.00894 -0.03249 0.50277 D36 -1.63741 0.00029 -0.02380 -0.00707 -0.03092 -1.66833 D37 -2.16531 0.00020 0.01312 0.00324 0.01644 -2.14887 D38 -0.01312 -0.00022 0.01256 0.00298 0.01567 0.00255 D39 2.07098 0.00002 0.00900 0.00548 0.01449 2.08547 D40 1.76341 0.00018 -0.00868 -0.00592 -0.01453 1.74888 D41 -0.35995 0.00005 -0.00609 -0.00519 -0.01116 -0.37111 D42 -2.43082 0.00026 -0.00154 -0.00449 -0.00602 -2.43684 D43 0.17466 -0.00006 -0.00082 -0.00190 -0.00271 0.17195 D44 -2.98570 -0.00009 0.00138 -0.00308 -0.00172 -2.98742 D45 2.91078 0.00005 0.00072 0.00137 0.00211 2.91289 D46 -0.24958 0.00002 0.00293 0.00019 0.00311 -0.24647 D47 -2.99749 -0.00080 -0.03188 -0.01625 -0.04814 -3.04563 D48 1.19528 -0.00085 -0.03080 -0.01581 -0.04645 1.14884 D49 -0.91782 -0.00050 -0.03094 -0.01748 -0.04836 -0.96618 D50 0.04534 -0.00038 -0.03129 -0.01716 -0.04860 -0.00326 D51 -2.04508 -0.00043 -0.03021 -0.01672 -0.04690 -2.09198 D52 2.12501 -0.00007 -0.03035 -0.01839 -0.04882 2.07619 D53 -0.09058 0.00006 0.01093 0.00147 0.01223 -0.07836 D54 3.05467 0.00004 0.00204 0.00226 0.00399 3.05865 D55 -3.13470 -0.00030 0.01047 0.00256 0.01315 -3.12155 D56 0.01055 -0.00032 0.00158 0.00334 0.00491 0.01547 D57 -3.06942 -0.00011 -0.00485 0.00286 -0.00228 -3.07170 D58 0.06776 -0.00008 0.00872 0.00147 0.00987 0.07764 D59 -0.03144 0.00024 -0.00438 0.00187 -0.00247 -0.03391 D60 3.10575 0.00026 0.00919 0.00048 0.00969 3.11543 D61 -3.12459 0.00018 -0.00677 -0.00431 -0.01113 -3.13572 D62 0.01310 0.00020 0.00281 -0.00514 -0.00236 0.01075 D63 3.10547 -0.00005 -0.00227 0.00075 -0.00150 3.10396 D64 -0.01668 -0.00001 -0.00459 0.00200 -0.00254 -0.01921 D65 0.88155 -0.00012 -0.02756 -0.02450 -0.05202 0.82953 D66 2.93504 -0.00017 -0.02922 -0.02562 -0.05489 2.88015 D67 -1.17403 -0.00009 -0.03033 -0.02399 -0.05432 -1.22835 D68 2.97673 -0.00007 -0.01974 -0.02758 -0.04729 2.92943 D69 -1.25297 -0.00012 -0.02140 -0.02871 -0.05015 -1.30313 D70 0.92114 -0.00003 -0.02252 -0.02707 -0.04959 0.87155 D71 -1.18646 -0.00004 -0.02514 -0.02476 -0.04985 -1.23631 D72 0.86703 -0.00009 -0.02680 -0.02588 -0.05271 0.81432 D73 3.04114 -0.00000 -0.02791 -0.02424 -0.05214 2.98899 D74 2.42813 0.00058 -0.01638 0.00081 -0.01565 2.41248 D75 0.37240 0.00052 -0.01277 0.00017 -0.01261 0.35979 D76 -1.67024 0.00042 -0.01417 0.00061 -0.01360 -1.68384 D77 -1.74002 0.00016 -0.01995 -0.00148 -0.02149 -1.76151 D78 2.48744 0.00010 -0.01634 -0.00213 -0.01845 2.46898 D79 0.44480 0.00000 -0.01774 -0.00169 -0.01944 0.42536 D80 0.34345 -0.00001 -0.01482 -0.00110 -0.01596 0.32749 D81 -1.71227 -0.00008 -0.01122 -0.00175 -0.01293 -1.72520 D82 2.52827 -0.00017 -0.01261 -0.00131 -0.01392 2.51436 D83 -1.45599 0.00036 -0.00639 0.00537 -0.00106 -1.45704 D84 0.57458 0.00020 -0.00283 0.00514 0.00227 0.57685 D85 2.66794 0.00014 -0.00581 0.00314 -0.00277 2.66517 D86 2.71855 0.00016 -0.00928 0.00606 -0.00321 2.71533 D87 -1.53407 0.00000 -0.00572 0.00584 0.00012 -1.53396 D88 0.55929 -0.00006 -0.00870 0.00384 -0.00493 0.55436 D89 0.55932 0.00003 -0.01185 0.00351 -0.00833 0.55100 D90 2.58989 -0.00012 -0.00829 0.00328 -0.00500 2.58490 D91 -1.59993 -0.00019 -0.01127 0.00128 -0.01004 -1.60997 D92 -0.65872 0.00066 0.00697 0.00000 0.00701 -0.65172 D93 -2.67563 0.00041 0.01007 -0.00338 0.00671 -2.66892 D94 1.50779 0.00050 0.01059 -0.00131 0.00932 1.51711 D95 1.45486 -0.00006 0.00561 0.00065 0.00623 1.46109 D96 -0.56204 -0.00032 0.00871 -0.00273 0.00594 -0.55610 D97 -2.66181 -0.00023 0.00923 -0.00066 0.00855 -2.65326 D98 -2.80436 0.00019 0.00850 0.00037 0.00882 -2.79554 D99 1.46192 -0.00006 0.01160 -0.00302 0.00853 1.47045 D100 -0.63785 0.00003 0.01212 -0.00095 0.01114 -0.62671 D101 -3.12523 -0.00004 -0.00055 0.00442 0.00390 -3.12133 D102 0.02623 -0.00009 -0.00488 -0.00008 -0.00501 0.02121 D103 -0.00369 -0.00008 0.00181 0.00313 0.00495 0.00126 D104 -3.13542 -0.00013 -0.00252 -0.00136 -0.00396 -3.13938 D105 0.02738 -0.00005 0.00277 -0.00492 -0.00227 0.02512 D106 -3.12385 0.00000 0.00701 -0.00053 0.00645 -3.11740 D107 -3.10946 -0.00008 -0.01180 -0.00341 -0.01538 -3.12484 D108 0.02249 -0.00003 -0.00755 0.00098 -0.00667 0.01582 Item Value Threshold Converged? Maximum Force 0.003072 0.002500 NO RMS Force 0.000558 0.001667 YES Maximum Displacement 0.720370 0.010000 NO RMS Displacement 0.137164 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.897922 0.000000 3 P 2.972664 5.376990 0.000000 4 O 1.615848 1.654125 3.762105 0.000000 5 O 1.647566 3.973219 1.612798 2.483626 0.000000 6 O 3.846847 1.596181 6.046184 2.437714 4.909988 7 O 1.580468 3.835381 3.147662 2.557633 2.565448 8 O 3.065575 1.607806 5.976200 2.577851 4.540108 9 O 3.871068 6.496695 1.591870 4.982197 2.532467 10 O 4.017864 5.799649 1.601565 4.279979 2.508187 11 O 8.992751 6.975587 11.135928 7.884814 10.251600 12 O 8.560558 6.256870 10.370816 7.146348 9.516198 13 O 5.972326 4.305256 7.749590 4.756848 7.000104 14 O 1.474873 3.178218 4.035914 2.586560 2.614824 15 O 3.793122 1.471535 5.951378 2.623749 4.482249 16 O 3.297911 5.699935 1.485340 4.061174 2.584436 17 O 8.591178 7.357680 10.653052 7.891908 9.952837 18 N 7.024610 7.332629 8.907451 7.249038 8.418696 19 N 6.360857 5.264575 8.400412 5.638287 7.680891 20 N 7.528801 7.008200 9.564692 7.247841 8.949690 21 C 5.204242 2.634205 7.491003 3.840583 6.322764 22 C 6.853150 5.274520 8.785840 5.814531 8.037671 23 C 6.177762 3.915258 8.124275 4.772013 7.177602 24 C 7.617646 5.576974 9.815752 6.494744 8.879904 25 C 7.538763 5.158802 9.621415 6.192434 8.635923 26 C 7.503673 6.538520 9.565233 6.935528 8.884443 27 C 6.521931 6.428209 8.507928 6.463865 7.935585 28 C 5.130992 4.492947 7.159540 4.599584 6.465209 29 C 5.168096 5.151203 7.164694 5.060766 6.556949 30 H 2.194016 4.545442 2.565058 3.076847 2.531118 31 H 2.820572 2.163885 5.758623 2.791577 4.259741 32 H 4.167440 6.607503 2.186275 5.201567 2.729527 33 H 4.513103 6.117879 2.159552 4.591801 3.185441 34 H 9.122441 7.348909 11.249220 8.144330 10.428732 35 H 9.209358 6.983697 11.070657 7.866769 10.239003 36 H 8.034744 8.267458 9.884864 8.237074 9.425223 37 H 6.614794 7.317480 8.331642 7.044977 7.935970 38 H 5.635176 2.806422 7.885675 4.207094 6.630021 39 H 5.379194 2.956832 7.922308 4.245792 6.695194 40 H 7.666134 6.236784 9.362159 6.638502 8.758733 41 H 6.407088 4.176149 8.047060 4.888208 7.184142 42 H 7.314232 5.271006 9.743222 6.313397 8.696652 43 H 7.822979 5.214946 10.067705 6.472035 8.950750 44 H 4.383293 3.631739 6.358969 3.654460 5.626024 45 H 4.419159 4.956541 6.333757 4.606713 5.778978 6 7 8 9 10 6 O 0.000000 7 O 4.264355 0.000000 8 O 2.487327 3.757571 0.000000 9 O 7.375785 4.118220 6.898652 0.000000 10 O 6.381760 4.433531 6.745025 2.536343 0.000000 11 O 5.586509 8.741364 6.911338 12.531699 11.539815 12 O 4.795861 8.592772 6.789527 11.858932 10.421013 13 O 2.727003 5.741815 4.749156 9.222034 8.051078 14 O 4.449606 2.607855 2.792844 4.486860 5.121339 15 O 2.639216 5.028287 2.637871 6.950263 6.099860 16 O 6.051283 2.719934 6.156513 2.580290 2.624537 17 O 6.092704 7.912583 6.926827 11.942815 11.357593 18 N 6.799607 5.886590 6.362357 9.760670 10.131817 19 N 4.018289 5.731832 4.973980 9.712848 9.094996 20 N 6.063291 6.605477 6.275263 10.679706 10.532142 21 C 1.446813 5.593032 3.157268 8.807888 7.777219 22 C 3.788720 6.448905 5.347758 10.205429 9.237929 23 C 2.408415 6.306424 4.529152 9.565050 8.293712 24 C 4.197478 7.445378 5.549080 11.194399 10.236702 25 C 3.767368 7.625844 5.509592 11.040873 9.824561 26 C 5.378813 6.750259 6.028978 10.808762 10.359288 27 C 5.695028 5.494504 5.617154 9.535004 9.586823 28 C 3.478974 4.398596 4.145792 8.420755 7.968827 29 C 4.468748 4.178171 4.490088 8.257683 8.199349 30 H 4.859012 1.000572 4.680002 3.623626 3.870670 31 H 3.358608 3.698103 0.979563 6.480585 6.626002 32 H 7.628136 4.723451 7.066003 0.972909 2.705417 33 H 6.465953 4.695727 7.133569 3.253083 0.972426 34 H 5.977141 8.714074 7.143438 12.619103 11.755553 35 H 5.505958 9.128750 7.359074 12.555184 11.195644 36 H 7.671496 6.887275 7.277646 10.725294 11.106507 37 H 6.943291 5.382733 6.346628 9.079115 9.636866 38 H 2.091416 6.271185 3.511428 9.153873 8.034430 39 H 2.066138 5.674726 2.881949 9.154076 8.394590 40 H 4.706679 7.139278 6.390286 10.821362 9.754186 41 H 2.747114 6.629123 5.110726 9.533362 8.005557 42 H 4.103783 7.196238 4.964456 11.031250 10.287696 43 H 4.050229 8.085200 5.494928 11.425161 10.265642 44 H 2.559051 3.824501 3.601526 7.695623 7.050910 45 H 4.563387 3.290803 4.259740 7.325921 7.490094 11 12 13 14 15 11 O 0.000000 12 O 2.627397 0.000000 13 O 3.533265 2.982154 0.000000 14 O 9.436773 9.193240 6.767830 0.000000 15 O 7.752459 6.710905 5.290238 3.846184 0.000000 16 O 10.644880 10.083485 7.296798 4.520227 6.566865 17 O 2.725933 4.902244 4.068187 9.042869 8.508778 18 N 6.922138 8.512280 6.207411 7.238633 8.752386 19 N 3.393853 4.481938 2.361100 6.930959 6.522631 20 N 4.750183 6.574176 4.740944 7.890063 8.352094 21 C 4.511770 3.710449 2.448572 5.607324 3.257450 22 C 2.480870 3.030443 1.407001 7.513923 6.326954 23 C 3.597145 2.393025 1.440105 6.814395 4.562452 24 C 1.403839 2.420612 2.386164 8.062479 6.400397 25 C 2.400777 1.407483 2.364079 8.033615 5.694847 26 C 3.453869 5.242514 3.669144 7.959144 7.796190 27 C 5.672670 7.161273 4.875295 6.868124 7.841620 28 C 4.656026 5.356784 2.678217 5.746361 5.883129 29 C 5.691851 6.674453 4.037360 5.645028 6.599032 30 H 9.276332 9.016222 6.129347 3.380402 5.668629 31 H 7.853892 7.761317 5.693199 2.106636 2.907427 32 H 12.960521 12.183529 9.663212 4.595430 6.860714 33 H 11.366729 10.189825 7.840123 5.761521 6.503761 34 H 0.984898 3.488038 3.827716 9.568118 8.261085 35 H 1.994411 0.976079 3.436606 9.815241 7.523498 36 H 7.159711 8.970188 6.863072 8.226182 9.673666 37 H 7.731143 9.133278 6.629633 6.824114 8.749685 38 H 5.095056 3.963900 3.384033 5.919702 2.893746 39 H 4.216926 4.067973 2.816152 5.571981 3.709248 40 H 2.534400 3.116820 2.056894 8.431441 7.278323 41 H 4.348467 2.488692 2.040161 7.167827 4.610691 42 H 2.076384 3.345758 2.939690 7.572750 6.112795 43 H 2.907821 2.079917 3.304840 8.147813 5.534413 44 H 4.972721 5.126069 2.224878 5.146122 5.013468 45 H 6.678925 7.452011 4.661390 4.890891 6.419979 16 17 18 19 20 16 O 0.000000 17 O 9.883741 0.000000 18 N 7.959760 4.576767 0.000000 19 N 7.706114 2.285957 4.055129 0.000000 20 N 8.688686 2.290563 2.286700 2.385324 0.000000 21 C 7.476833 5.528974 7.087673 3.821395 5.957963 22 C 8.208458 2.683532 5.535923 1.485649 3.715727 23 C 7.923155 4.892030 7.234230 3.416815 5.758084 24 C 9.396018 2.906932 6.331103 2.538248 4.382512 25 C 9.382246 4.409468 7.586822 3.667834 5.788952 26 C 8.775888 1.238862 3.543258 1.425211 1.356035 27 C 7.615595 3.478078 1.359612 2.696066 1.327014 28 C 6.452516 3.527056 3.622883 1.358789 2.768067 29 C 6.342952 4.030845 2.416916 2.364768 2.427588 30 H 1.798855 8.398138 6.348914 6.224327 7.098485 31 H 6.071306 7.753359 6.715809 5.815490 6.913020 32 H 3.434168 12.523647 10.462621 10.271144 11.328001 33 H 2.657219 11.174609 10.127871 8.951883 10.429536 34 H 10.648729 1.846755 6.265760 3.085102 4.021550 35 H 10.693584 4.424012 8.410039 4.471449 6.330926 36 H 8.897717 4.632853 1.010382 4.596033 2.438929 37 H 7.354552 5.475467 1.008178 4.664231 3.203138 38 H 8.054994 6.445414 8.107373 4.878401 6.985609 39 H 7.848704 5.014242 6.449234 3.456385 5.334248 40 H 8.675783 2.596232 5.886381 2.089438 3.939019 41 H 7.919920 5.785098 8.128176 4.314509 6.693667 42 H 9.377524 3.010071 5.900868 2.571373 4.112589 43 H 9.959329 5.076898 8.147479 4.437195 6.414972 44 H 5.767090 4.356863 4.556864 2.071949 3.846846 45 H 5.505043 5.114552 2.712336 3.349159 3.409857 21 22 23 24 25 21 C 0.000000 22 C 3.263880 0.000000 23 C 1.527477 2.347490 0.000000 24 C 3.164852 1.553179 2.391467 0.000000 25 C 2.536498 2.412077 1.532625 1.542336 0.000000 26 C 5.064151 2.476142 4.643266 3.107832 4.535072 27 C 5.886211 4.177298 5.918975 5.023098 6.259419 28 C 3.763192 2.488372 3.736525 3.598383 4.432038 29 C 4.902529 3.738363 5.063206 4.749949 5.714606 30 H 6.231330 6.891915 6.789504 8.012988 8.162134 31 H 4.104607 6.287200 5.493657 6.504363 6.479797 32 H 9.032034 10.698160 9.873886 11.597161 11.348906 33 H 7.835317 9.034168 8.174218 10.115120 9.703588 34 H 5.050463 2.535604 4.197763 1.905360 3.218061 35 H 4.401222 3.075759 3.120000 2.323223 1.908596 36 H 7.850342 6.036739 7.904761 6.751617 8.108492 37 H 7.419247 6.137611 7.665713 7.028720 8.182306 38 H 1.095000 4.213163 2.167402 3.861200 2.909307 39 H 1.095926 3.186783 2.180227 2.876018 2.705594 40 H 4.233173 1.095290 3.083982 2.182293 2.981719 41 H 2.164473 3.163676 1.092706 3.316049 2.182355 42 H 3.063497 2.177879 2.838306 1.100337 2.185769 43 H 2.636902 3.361585 2.201464 2.201051 1.102233 44 H 3.116034 2.632567 3.183481 3.753861 4.208131 45 H 5.266464 4.615873 5.618137 5.643339 6.455739 26 27 28 29 30 26 C 0.000000 27 C 2.325546 0.000000 28 C 2.425851 2.374028 0.000000 29 C 2.794283 1.430705 1.361588 0.000000 30 H 7.245103 5.988462 4.906698 4.695874 0.000000 31 H 6.805931 6.137233 4.892546 5.032119 4.644924 32 H 11.408006 10.203005 9.000632 8.900645 4.361445 33 H 10.213519 9.537145 7.880287 8.167917 4.021987 34 H 2.778793 5.074489 4.426669 5.304497 9.233160 35 H 4.977292 7.080301 5.532803 6.785499 9.561142 36 H 3.792878 2.030086 4.400730 3.312876 7.322350 37 H 4.374406 2.064952 3.967966 2.628708 5.788537 38 H 6.071520 6.932004 4.850421 5.954993 6.915444 39 H 4.528280 5.297331 3.462026 4.463882 6.421831 40 H 2.680301 4.561750 3.159623 4.297186 7.470008 41 H 5.570227 6.815254 4.544952 5.877022 7.002118 42 H 3.026928 4.672216 3.467337 4.449165 7.871489 43 H 5.225283 6.869430 5.131093 6.340685 8.702716 44 H 3.376314 3.391523 1.081562 2.156221 4.310863 45 H 3.877906 2.214649 2.129357 1.083738 3.812822 31 32 33 34 35 31 H 0.000000 32 H 6.581811 0.000000 33 H 7.130538 3.569951 0.000000 34 H 8.056977 13.105935 11.568786 0.000000 35 H 8.335581 12.921723 10.947194 2.837037 0.000000 36 H 7.644659 11.441288 11.076771 6.405748 8.765047 37 H 6.582764 9.806604 9.662696 7.126796 9.111074 38 H 4.357250 9.268212 8.148437 5.759292 4.740137 39 H 3.832369 9.402410 8.508695 4.653527 4.570699 40 H 7.320236 11.362200 9.451918 2.439066 2.961344 41 H 6.029507 9.804037 7.823268 5.007957 3.383560 42 H 5.875241 11.408144 10.263370 2.364662 3.300893 43 H 6.423874 11.656868 10.228939 3.786010 2.525579 44 H 4.385915 8.229620 6.963909 4.939450 5.486328 45 H 4.629165 7.989378 7.521044 6.348345 7.657570 36 37 38 39 40 36 H 0.000000 37 H 1.731953 0.000000 38 H 8.868583 8.427817 0.000000 39 H 7.172365 6.841589 1.784592 0.000000 40 H 6.274006 6.522073 5.129486 4.255252 0.000000 41 H 8.820797 8.503656 2.446302 3.078226 3.665425 42 H 6.338272 6.600163 3.748119 2.410672 3.015871 43 H 8.669566 8.746739 2.653303 2.668632 4.016908 44 H 5.397842 4.753891 4.180682 3.083064 3.378495 45 H 3.707428 2.507423 6.266128 4.897721 5.209601 41 42 43 44 45 41 H 0.000000 42 H 3.886908 0.000000 43 H 2.770284 2.417532 0.000000 44 H 3.848138 3.720116 4.899670 0.000000 45 H 6.347315 5.307479 7.038059 2.511697 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.039809 0.175834 0.823641 2 15 0 -0.953082 -1.795964 1.218017 3 15 0 -5.216913 0.431326 -1.184263 4 8 0 -2.062725 -0.994835 0.289032 5 8 0 -4.421174 -0.258059 0.037484 6 8 0 0.277624 -1.672206 0.209136 7 8 0 -2.562075 1.507866 0.119837 8 8 0 -0.550517 -0.739340 2.361051 9 8 0 -6.585397 0.924587 -0.537736 10 8 0 -5.612808 -0.824794 -2.095547 11 8 0 5.794943 -1.009492 -0.364522 12 8 0 4.552495 -3.036070 -1.483682 13 8 0 2.402389 -0.973863 -1.351068 14 8 0 -3.178787 0.202660 2.291706 15 8 0 -1.384303 -3.136957 1.643696 16 8 0 -4.440587 1.510246 -1.847198 17 8 0 5.332697 1.676898 -0.383130 18 7 0 2.253147 4.792745 0.941512 19 7 0 3.125726 1.084866 -0.449284 20 7 0 3.805604 3.258753 0.259058 21 6 0 1.556753 -2.250293 0.559725 22 6 0 3.544037 -0.213246 -1.038415 23 6 0 2.435208 -2.252787 -0.689873 24 6 0 4.421007 -1.066904 -0.082091 25 6 0 3.910372 -2.496770 -0.353266 26 6 0 4.161124 2.028287 -0.186351 27 6 0 2.526269 3.554504 0.450891 28 6 0 1.817386 1.409212 -0.277954 29 6 0 1.459967 2.637245 0.189066 30 1 0 -3.058541 1.736608 -0.718221 31 1 0 -1.314622 -0.534885 2.938879 32 1 0 -7.103610 0.228109 -0.098502 33 1 0 -5.259352 -0.740778 -2.997557 34 1 0 5.995670 -0.046491 -0.413134 35 1 0 5.425574 -2.600395 -1.509192 36 1 0 3.018438 5.451235 0.981390 37 1 0 1.312718 5.155815 0.927462 38 1 0 1.416740 -3.271359 0.929652 39 1 0 1.996336 -1.638073 1.355343 40 1 0 4.104308 0.012588 -1.952064 41 1 0 2.065368 -2.985082 -1.411655 42 1 0 4.211286 -0.773734 0.957529 43 1 0 4.036518 -3.146410 0.528194 44 1 0 1.104761 0.634779 -0.527347 45 1 0 0.417202 2.886979 0.346427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2127090 0.0718671 0.0616372 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3785.7021976510 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29089029 A.U. after 12 cycles Convg = 0.8401D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012318566 RMS 0.001166166 Step number 35 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 6.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00388 0.00469 0.00743 0.00916 Eigenvalues --- 0.01077 0.01187 0.01770 0.02020 0.02326 Eigenvalues --- 0.02585 0.02607 0.02652 0.02881 0.02896 Eigenvalues --- 0.03236 0.03438 0.03722 0.03842 0.04382 Eigenvalues --- 0.04426 0.05133 0.05150 0.05296 0.05317 Eigenvalues --- 0.05414 0.05460 0.05527 0.05678 0.05915 Eigenvalues --- 0.06093 0.06231 0.06343 0.06526 0.06771 Eigenvalues --- 0.07315 0.07731 0.08113 0.08896 0.11783 Eigenvalues --- 0.12052 0.13332 0.13857 0.14112 0.14318 Eigenvalues --- 0.14522 0.14675 0.14876 0.15027 0.15412 Eigenvalues --- 0.15671 0.15892 0.15995 0.15998 0.16003 Eigenvalues --- 0.16017 0.16103 0.16224 0.16752 0.16916 Eigenvalues --- 0.17199 0.17423 0.18717 0.19212 0.19767 Eigenvalues --- 0.20766 0.21380 0.21606 0.21843 0.22128 Eigenvalues --- 0.22546 0.22586 0.23183 0.23249 0.24671 Eigenvalues --- 0.24727 0.24960 0.25036 0.25941 0.26794 Eigenvalues --- 0.27311 0.28617 0.30237 0.31137 0.33764 Eigenvalues --- 0.33980 0.34269 0.34314 0.34383 0.34588 Eigenvalues --- 0.37581 0.39193 0.39917 0.41656 0.44407 Eigenvalues --- 0.45778 0.47687 0.48820 0.49696 0.51115 Eigenvalues --- 0.51962 0.52860 0.54276 0.56977 0.58722 Eigenvalues --- 0.60680 0.61065 0.61522 0.62838 0.67812 Eigenvalues --- 0.70603 0.73014 0.75051 0.77029 0.77178 Eigenvalues --- 0.80693 0.82365 0.91578 0.92792 0.93590 Eigenvalues --- 0.95537 0.97248 0.98347 0.99729 1.00102 Eigenvalues --- 1.00351 1.01757 1.09232 1.309981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12005 0.14887 -1.04647 0.82986 -0.05232 Cosine: 0.760 > 0.670 Length: 1.249 GDIIS step was calculated using 5 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.07971083 RMS(Int)= 0.00198208 Iteration 2 RMS(Cart)= 0.00367967 RMS(Int)= 0.00002690 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00002682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05351 -0.00011 -0.00145 -0.00270 -0.00416 3.04935 R2 3.11345 -0.00516 -0.00339 -0.00779 -0.01117 3.10228 R3 2.98665 0.00179 0.00196 -0.00035 0.00161 2.98826 R4 2.78711 -0.00020 -0.00005 0.00094 0.00089 2.78800 R5 3.12584 0.00071 -0.00216 0.00149 -0.00067 3.12517 R6 3.01635 0.00006 -0.00109 -0.00185 -0.00294 3.01340 R7 3.03831 -0.00085 0.00107 -0.00070 0.00037 3.03868 R8 2.78080 0.00019 -0.00016 0.00045 0.00029 2.78109 R9 3.04775 0.00162 0.00319 0.00515 0.00835 3.05609 R10 3.00820 0.00059 0.00081 0.00131 0.00212 3.01032 R11 3.02652 -0.00044 0.00072 -0.00152 -0.00080 3.02572 R12 2.80688 -0.00147 -0.00166 -0.00198 -0.00364 2.80324 R13 2.73408 -0.00028 -0.00018 -0.00213 -0.00231 2.73177 R14 1.89081 -0.00307 -0.00356 -0.00519 -0.00875 1.88206 R15 1.85111 0.00086 -0.00027 0.00200 0.00173 1.85283 R16 1.83853 0.00014 -0.00007 -0.00007 -0.00015 1.83838 R17 1.83762 0.00014 -0.00015 -0.00009 -0.00023 1.83738 R18 2.65287 -0.00061 -0.00138 -0.00331 -0.00469 2.64818 R19 1.86119 0.00009 -0.00001 -0.00041 -0.00042 1.86077 R20 2.65976 0.00182 -0.00082 -0.00131 -0.00214 2.65762 R21 1.84452 0.00079 -0.00139 -0.00046 -0.00184 1.84268 R22 2.65885 0.00022 0.00044 -0.00202 -0.00157 2.65728 R23 2.72140 0.00016 -0.00038 -0.00255 -0.00292 2.71848 R24 2.34111 0.00063 -0.00068 -0.00088 -0.00156 2.33955 R25 2.56929 0.00009 0.00026 0.00028 0.00055 2.56984 R26 1.90934 -0.00006 0.00015 -0.00011 0.00003 1.90938 R27 1.90518 -0.00010 0.00016 -0.00005 0.00011 1.90529 R28 2.80747 -0.00129 -0.00177 -0.00190 -0.00368 2.80379 R29 2.69326 -0.00103 0.00065 -0.00069 -0.00003 2.69323 R30 2.56774 0.00061 0.00041 0.00011 0.00052 2.56826 R31 2.56253 0.00021 0.00091 0.00048 0.00139 2.56392 R32 2.50769 -0.00020 -0.00037 -0.00020 -0.00057 2.50712 R33 2.88651 0.00019 0.00000 0.00101 0.00101 2.88753 R34 2.06925 0.00007 -0.00029 -0.00017 -0.00047 2.06878 R35 2.07100 -0.00013 -0.00012 0.00014 0.00002 2.07102 R36 2.93508 -0.00069 -0.00107 0.00016 -0.00090 2.93418 R37 2.06980 -0.00009 0.00075 0.00103 0.00178 2.07157 R38 2.89624 0.00014 0.00183 0.00208 0.00389 2.90013 R39 2.06491 -0.00006 0.00024 -0.00022 0.00002 2.06493 R40 2.91459 0.00031 0.00080 -0.00089 -0.00010 2.91449 R41 2.07933 -0.00012 0.00065 -0.00021 0.00044 2.07978 R42 2.08292 -0.00037 -0.00016 -0.00004 -0.00020 2.08272 R43 2.70364 0.00037 0.00008 -0.00116 -0.00108 2.70256 R44 2.57303 -0.00009 0.00003 0.00006 0.00009 2.57311 R45 2.04386 0.00045 -0.00054 -0.00066 -0.00119 2.04267 R46 2.04797 -0.00022 0.00043 0.00010 0.00053 2.04850 A1 1.72978 0.00195 0.00275 0.01154 0.01427 1.74406 A2 1.85510 0.00000 -0.00466 -0.00768 -0.01232 1.84278 A3 1.98175 0.00040 0.00415 0.00280 0.00686 1.98861 A4 1.83683 -0.00500 -0.00011 -0.00541 -0.00546 1.83137 A5 1.98313 0.00164 0.00033 -0.00054 -0.00030 1.98283 A6 2.04475 0.00082 -0.00212 0.00023 -0.00191 2.04284 A7 1.69583 0.00018 0.00134 -0.00259 -0.00124 1.69459 A8 1.82239 -0.00019 -0.00034 -0.00211 -0.00244 1.81994 A9 1.99022 -0.00055 -0.00009 -0.00086 -0.00094 1.98928 A10 1.77761 0.00068 0.00163 0.00482 0.00645 1.78406 A11 2.07081 -0.00022 0.00053 -0.00251 -0.00199 2.06882 A12 2.05624 0.00017 -0.00245 0.00266 0.00022 2.05646 A13 1.82238 0.00026 -0.00359 -0.00246 -0.00608 1.81630 A14 1.79030 0.00001 -0.00184 0.00341 0.00155 1.79185 A15 1.97220 -0.00204 0.00201 -0.00706 -0.00507 1.96713 A16 1.83549 0.00010 -0.00113 -0.00194 -0.00306 1.83243 A17 1.98833 0.00065 0.00268 -0.00201 0.00064 1.98897 A18 2.03191 0.00100 0.00089 0.00966 0.01056 2.04247 A19 2.17818 0.00095 0.00806 0.00889 0.01695 2.19513 A20 2.29504 -0.01232 -0.00568 -0.02317 -0.02886 2.26618 A21 2.09155 -0.00042 0.00311 -0.00098 0.00213 2.09368 A22 1.99948 -0.00228 -0.00320 -0.00568 -0.00889 1.99060 A23 1.94038 0.00029 -0.00250 -0.00213 -0.00463 1.93574 A24 2.00362 0.00001 -0.00149 -0.00210 -0.00360 2.00002 A25 1.95000 -0.00015 -0.00070 0.00145 0.00075 1.95075 A26 1.82284 -0.00093 0.00250 -0.00986 -0.00736 1.81548 A27 1.83179 0.00091 0.00299 0.00469 0.00768 1.83947 A28 1.93861 0.00009 0.00270 0.00268 0.00552 1.94413 A29 2.04388 -0.00002 0.00018 -0.00045 -0.00027 2.04361 A30 2.10637 0.00004 0.00037 0.00011 0.00048 2.10685 A31 2.06278 0.00001 0.00066 0.00057 0.00123 2.06401 A32 2.03420 -0.00290 0.00215 0.00410 0.00618 2.04038 A33 2.12903 0.00238 -0.00181 -0.00339 -0.00528 2.12375 A34 2.11559 0.00055 -0.00017 0.00064 0.00044 2.11604 A35 2.09725 -0.00034 0.00029 0.00040 0.00070 2.09795 A36 1.88690 -0.00068 0.00047 -0.00043 0.00004 1.88694 A37 1.91920 0.00011 -0.00161 -0.00099 -0.00261 1.91659 A38 1.88318 0.00037 0.00209 0.00230 0.00438 1.88756 A39 1.92665 -0.00013 -0.00012 -0.00338 -0.00350 1.92315 A40 1.94351 0.00047 -0.00103 0.00238 0.00135 1.94486 A41 1.90386 -0.00014 0.00022 0.00021 0.00043 1.90430 A42 1.90923 0.00136 -0.00488 -0.00394 -0.00881 1.90041 A43 1.87323 -0.00012 -0.00181 -0.00085 -0.00258 1.87065 A44 1.91895 -0.00007 0.00204 0.00087 0.00289 1.92183 A45 1.97693 -0.00141 0.00360 0.00331 0.00682 1.98375 A46 1.86989 -0.00020 0.00230 0.00103 0.00335 1.87324 A47 1.91571 0.00046 -0.00123 -0.00045 -0.00170 1.91401 A48 1.94019 -0.00002 -0.00197 0.00435 0.00240 1.94259 A49 1.83812 -0.00010 0.00080 0.00267 0.00346 1.84158 A50 1.85894 0.00012 0.00118 -0.00200 -0.00084 1.85810 A51 1.95425 0.00048 0.00110 -0.00131 -0.00024 1.95401 A52 1.92498 -0.00034 0.00055 0.00196 0.00251 1.92748 A53 1.94353 -0.00014 -0.00169 -0.00564 -0.00733 1.93619 A54 1.98914 -0.00088 0.00283 -0.00223 0.00057 1.98972 A55 1.90347 0.00035 0.00227 -0.00565 -0.00340 1.90007 A56 1.94521 0.00017 -0.00028 0.00430 0.00403 1.94923 A57 1.78682 0.00027 -0.00089 -0.00103 -0.00183 1.78499 A58 1.90465 -0.00003 -0.00243 0.00261 0.00016 1.90482 A59 1.92839 0.00015 -0.00165 0.00155 -0.00011 1.92828 A60 1.90045 0.00070 -0.00143 0.00432 0.00287 1.90333 A61 1.92345 -0.00037 0.00164 -0.00001 0.00166 1.92511 A62 1.94361 -0.00034 0.00003 0.00044 0.00048 1.94409 A63 1.78206 -0.00023 0.00135 0.00046 0.00182 1.78388 A64 1.96018 -0.00009 0.00026 -0.00388 -0.00362 1.95656 A65 1.94756 0.00035 -0.00175 -0.00120 -0.00297 1.94459 A66 2.06005 -0.00083 0.00103 0.00342 0.00442 2.06447 A67 2.16215 0.00066 -0.00068 -0.00273 -0.00344 2.15871 A68 2.06098 0.00018 -0.00034 -0.00072 -0.00106 2.05992 A69 2.03622 0.00011 -0.00004 -0.00028 -0.00032 2.03590 A70 2.09464 -0.00024 0.00010 0.00041 0.00051 2.09515 A71 2.15218 0.00013 -0.00007 -0.00011 -0.00017 2.15201 A72 2.10748 -0.00073 0.00013 -0.00040 -0.00027 2.10721 A73 2.02020 0.00041 -0.00024 -0.00086 -0.00114 2.01906 A74 2.15547 0.00033 0.00014 0.00125 0.00136 2.15683 A75 2.03238 0.00022 0.00016 0.00034 0.00050 2.03288 A76 2.14458 -0.00026 0.00006 -0.00047 -0.00042 2.14415 A77 2.10623 0.00004 -0.00021 0.00013 -0.00009 2.10614 D1 -2.42716 -0.00204 -0.01108 0.09282 0.08163 -2.34553 D2 1.95500 0.00263 -0.01080 0.09651 0.08576 2.04077 D3 -0.31816 0.00124 -0.00722 0.10039 0.09323 -0.22493 D4 -1.91922 0.00150 0.01683 0.00762 0.02448 -1.89474 D5 -0.00351 0.00083 0.01279 0.00195 0.01472 0.01122 D6 2.25597 -0.00088 0.01017 -0.00241 0.00774 2.26371 D7 1.65331 -0.00059 0.05663 -0.08191 -0.02532 1.62799 D8 -0.17077 -0.00087 0.05521 -0.08986 -0.03464 -0.20541 D9 -2.39333 0.00059 0.05644 -0.08469 -0.02823 -2.42156 D10 -2.30854 -0.00024 0.04132 -0.06286 -0.02152 -2.33006 D11 -0.48920 0.00049 0.04339 -0.05898 -0.01559 -0.50479 D12 1.77883 0.00017 0.03990 -0.05780 -0.01791 1.76092 D13 -3.13323 -0.00013 -0.00523 0.00489 -0.00033 -3.13356 D14 1.29251 -0.00011 -0.00553 0.00682 0.00129 1.29380 D15 -0.99631 -0.00078 -0.00406 0.00070 -0.00338 -0.99969 D16 1.13284 -0.00093 0.00876 -0.04137 -0.03261 1.10023 D17 2.89021 -0.00058 0.01059 -0.04323 -0.03264 2.85757 D18 -1.09528 -0.00015 0.01095 -0.04034 -0.02939 -1.12467 D19 -1.96772 -0.00012 -0.03526 0.05042 0.01513 -1.95259 D20 2.40402 -0.00032 -0.03225 0.05212 0.01988 2.42390 D21 0.20223 -0.00036 -0.03325 0.04198 0.00876 0.21099 D22 -0.98018 -0.00062 0.00805 0.00373 0.01177 -0.96841 D23 0.89804 -0.00048 0.00429 0.00588 0.01019 0.90823 D24 -3.13976 0.00135 0.00647 0.01551 0.02197 -3.11779 D25 -2.12827 0.00127 -0.00214 0.05488 0.05274 -2.07553 D26 2.25339 0.00095 0.00284 0.05695 0.05979 2.31318 D27 0.03432 -0.00071 -0.00042 0.05430 0.05388 0.08820 D28 2.92785 0.00012 0.05460 0.02592 0.08051 3.00836 D29 0.82328 0.00063 0.05538 0.03090 0.08629 0.90957 D30 -1.25140 0.00051 0.05481 0.02984 0.08466 -1.16675 D31 0.89426 -0.00035 -0.01547 0.02068 0.00517 0.89943 D32 2.87853 -0.00031 -0.01349 0.01453 0.00108 2.87962 D33 -1.27093 0.00023 -0.01418 0.01545 0.00126 -1.26967 D34 2.44408 0.00042 0.03693 -0.01972 0.01721 2.46129 D35 0.50277 0.00051 0.03524 -0.02254 0.01269 0.51546 D36 -1.66833 0.00057 0.03627 -0.02130 0.01497 -1.65336 D37 -2.14887 0.00074 -0.02475 -0.02743 -0.05223 -2.20110 D38 0.00255 -0.00023 -0.02445 -0.02631 -0.05081 -0.04826 D39 2.08547 0.00022 -0.02586 -0.02686 -0.05276 2.03271 D40 1.74888 0.00060 0.02415 0.02726 0.05142 1.80030 D41 -0.37111 0.00009 0.02345 0.02476 0.04819 -0.32291 D42 -2.43684 0.00024 0.02441 0.03087 0.05531 -2.38153 D43 0.17195 -0.00006 -0.00252 -0.00234 -0.00486 0.16709 D44 -2.98742 -0.00009 -0.00255 -0.00128 -0.00384 -2.99126 D45 2.91289 0.00001 0.00097 -0.00157 -0.00061 2.91229 D46 -0.24647 -0.00001 0.00093 -0.00052 0.00041 -0.24606 D47 -3.04563 -0.00049 -0.00934 -0.04652 -0.05583 -3.10146 D48 1.14884 -0.00037 -0.00599 -0.04485 -0.05084 1.09800 D49 -0.96618 0.00007 -0.00823 -0.04706 -0.05531 -1.02149 D50 -0.00326 -0.00018 -0.00790 -0.03128 -0.03914 -0.04241 D51 -2.09198 -0.00006 -0.00455 -0.02960 -0.03415 -2.12613 D52 2.07619 0.00037 -0.00678 -0.03181 -0.03863 2.03756 D53 -0.07836 -0.00003 0.00044 0.01720 0.01771 -0.06065 D54 3.05865 0.00036 -0.00066 0.00892 0.00832 3.06698 D55 -3.12155 -0.00045 -0.00087 0.00233 0.00146 -3.12009 D56 0.01547 -0.00006 -0.00197 -0.00595 -0.00793 0.00753 D57 -3.07170 -0.00002 -0.00033 -0.00886 -0.00913 -3.08083 D58 0.07764 -0.00009 0.00384 -0.00774 -0.00386 0.07378 D59 -0.03391 0.00012 0.00130 0.00726 0.00857 -0.02534 D60 3.11543 0.00004 0.00548 0.00838 0.01384 3.12927 D61 -3.13572 0.00038 0.00007 -0.00558 -0.00545 -3.14117 D62 0.01075 -0.00002 0.00125 0.00321 0.00446 0.01521 D63 3.10396 0.00005 0.00005 -0.00075 -0.00069 3.10327 D64 -0.01921 0.00008 0.00009 -0.00185 -0.00175 -0.02097 D65 0.82953 0.00023 -0.00126 -0.03101 -0.03229 0.79724 D66 2.88015 0.00040 -0.00087 -0.02565 -0.02650 2.85365 D67 -1.22835 0.00031 -0.00188 -0.03248 -0.03435 -1.26270 D68 2.92943 -0.00014 -0.00300 -0.03450 -0.03752 2.89191 D69 -1.30313 0.00004 -0.00261 -0.02914 -0.03174 -1.33486 D70 0.87155 -0.00005 -0.00362 -0.03597 -0.03958 0.83197 D71 -1.23631 -0.00008 -0.00350 -0.03494 -0.03846 -1.27477 D72 0.81432 0.00009 -0.00311 -0.02958 -0.03267 0.78165 D73 2.98899 0.00001 -0.00411 -0.03641 -0.04052 2.94848 D74 2.41248 0.00044 0.01906 0.00875 0.02781 2.44029 D75 0.35979 0.00028 0.01553 0.01721 0.03271 0.39250 D76 -1.68384 -0.00001 0.01885 0.01484 0.03369 -1.65015 D77 -1.76151 0.00119 0.01392 0.00527 0.01920 -1.74231 D78 2.46898 0.00103 0.01040 0.01373 0.02411 2.49309 D79 0.42536 0.00074 0.01371 0.01137 0.02509 0.45044 D80 0.32749 0.00033 0.01836 0.00845 0.02680 0.35429 D81 -1.72520 0.00017 0.01484 0.01691 0.03170 -1.69350 D82 2.51436 -0.00012 0.01815 0.01455 0.03268 2.54704 D83 -1.45704 0.00019 -0.01436 -0.01459 -0.02892 -1.48596 D84 0.57685 -0.00006 -0.01241 -0.01260 -0.02495 0.55191 D85 2.66517 0.00018 -0.01354 -0.01560 -0.02912 2.63605 D86 2.71533 0.00001 -0.01309 -0.02083 -0.03391 2.68142 D87 -1.53396 -0.00024 -0.01114 -0.01884 -0.02994 -1.56390 D88 0.55436 -0.00000 -0.01228 -0.02185 -0.03411 0.52025 D89 0.55100 0.00020 -0.01335 -0.01819 -0.03153 0.51946 D90 2.58490 -0.00005 -0.01140 -0.01620 -0.02756 2.55733 D91 -1.60997 0.00019 -0.01253 -0.01920 -0.03173 -1.64171 D92 -0.65172 0.00101 -0.00618 0.00885 0.00267 -0.64905 D93 -2.66892 0.00049 -0.00591 0.00368 -0.00224 -2.67116 D94 1.51711 0.00056 -0.00617 0.00855 0.00237 1.51948 D95 1.46109 0.00030 -0.00233 0.00310 0.00079 1.46189 D96 -0.55610 -0.00023 -0.00206 -0.00207 -0.00412 -0.56023 D97 -2.65326 -0.00016 -0.00232 0.00280 0.00050 -2.65277 D98 -2.79554 0.00047 -0.00626 0.00623 -0.00002 -2.79556 D99 1.47045 -0.00006 -0.00598 0.00105 -0.00494 1.46551 D100 -0.62671 0.00001 -0.00625 0.00593 -0.00032 -0.62703 D101 -3.12133 -0.00002 -0.00074 0.00175 0.00100 -3.12033 D102 0.02121 -0.00002 -0.00298 -0.00297 -0.00594 0.01527 D103 0.00126 -0.00004 -0.00078 0.00288 0.00209 0.00335 D104 -3.13938 -0.00005 -0.00302 -0.00184 -0.00486 3.13894 D105 0.02512 -0.00007 0.00005 -0.00552 -0.00546 0.01965 D106 -3.11740 -0.00006 0.00223 -0.00092 0.00132 -3.11609 D107 -3.12484 0.00001 -0.00445 -0.00674 -0.01118 -3.13602 D108 0.01582 0.00002 -0.00226 -0.00214 -0.00440 0.01143 Item Value Threshold Converged? Maximum Force 0.012319 0.002500 NO RMS Force 0.001166 0.001667 YES Maximum Displacement 0.373822 0.010000 NO RMS Displacement 0.080476 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.908385 0.000000 3 P 2.951662 5.351976 0.000000 4 O 1.613649 1.653768 3.750000 0.000000 5 O 1.641654 3.955999 1.617215 2.492441 0.000000 6 O 3.857020 1.594625 6.047249 2.434958 4.920038 7 O 1.581321 3.873336 3.098462 2.544687 2.556018 8 O 3.087432 1.608000 5.971612 2.575275 4.527881 9 O 3.842914 6.476563 1.592991 4.975050 2.530861 10 O 4.014559 5.789264 1.601142 4.302147 2.512876 11 O 8.953636 6.951211 11.154937 7.856647 10.253516 12 O 8.558162 6.266458 10.405260 7.153284 9.553991 13 O 5.925829 4.276802 7.766634 4.723694 7.010976 14 O 1.475346 3.193320 4.024641 2.590848 2.609896 15 O 3.794254 1.471691 5.884671 2.622772 4.428558 16 O 3.255215 5.650084 1.483413 4.003482 2.582269 17 O 8.547197 7.324654 10.709062 7.862717 9.968571 18 N 6.988761 7.333342 8.964916 7.231741 8.431452 19 N 6.330251 5.264003 8.444019 5.622851 7.703986 20 N 7.485492 6.988851 9.622518 7.221549 8.963625 21 C 5.217138 2.633413 7.488609 3.837516 6.326127 22 C 6.818514 5.260158 8.819422 5.792632 8.057265 23 C 6.173060 3.921357 8.140291 4.770896 7.200987 24 C 7.582776 5.555019 9.829515 6.467805 8.880258 25 C 7.526463 5.155766 9.635484 6.184656 8.650177 26 C 7.461943 6.515477 9.618723 6.908966 8.900770 27 C 6.486692 6.428783 8.563155 6.446872 7.952883 28 C 5.111767 4.522392 7.200510 4.598312 6.495376 29 C 5.147446 5.180345 7.211736 5.058949 6.583961 30 H 2.185469 4.553054 2.506022 3.043793 2.515491 31 H 2.816220 2.161570 5.719023 2.770029 4.210954 32 H 4.137959 6.588089 2.184924 5.205278 2.717949 33 H 4.482072 6.057811 2.159580 4.563291 3.169913 34 H 9.068674 7.314066 11.267000 8.104737 10.422770 35 H 9.207066 6.992008 11.116432 7.874537 10.280744 36 H 7.997233 8.258265 9.954009 8.217489 9.440854 37 H 6.595087 7.338154 8.398097 7.042934 7.961978 38 H 5.667123 2.837168 7.858906 4.214668 6.624911 39 H 5.391208 2.921530 7.930992 4.233060 6.690099 40 H 7.631851 6.220814 9.407128 6.616796 8.788493 41 H 6.434062 4.224344 8.084402 4.924045 7.244198 42 H 7.266659 5.231803 9.735883 6.269667 8.670990 43 H 7.810321 5.205342 10.063649 6.458941 8.947785 44 H 4.378967 3.689679 6.392176 3.669932 5.666142 45 H 4.410943 5.007241 6.376404 4.617488 5.810403 6 7 8 9 10 6 O 0.000000 7 O 4.300432 0.000000 8 O 2.492771 3.850936 0.000000 9 O 7.374016 4.048218 6.881295 0.000000 10 O 6.417407 4.409059 6.746530 2.533923 0.000000 11 O 5.584990 8.739916 6.840582 12.515266 11.638690 12 O 4.797570 8.588868 6.759711 11.883131 10.536732 13 O 2.713144 5.700075 4.679503 9.212588 8.158115 14 O 4.444730 2.607468 2.781153 4.467912 5.122123 15 O 2.636437 5.046146 2.638344 6.904347 6.027009 16 O 6.018410 2.644447 6.150765 2.580188 2.631085 17 O 6.106877 7.932319 6.838974 11.938540 11.500148 18 N 6.854331 5.942863 6.336630 9.732627 10.250516 19 N 4.059067 5.743925 4.933294 9.705601 9.219058 20 N 6.098938 6.641540 6.211036 10.664209 10.666167 21 C 1.445591 5.643940 3.165564 8.802713 7.803497 22 C 3.800697 6.438521 5.291124 10.201859 9.357831 23 C 2.407911 6.307484 4.507844 9.572559 8.375340 24 C 4.198551 7.449350 5.484696 11.176522 10.322736 25 C 3.764699 7.631890 5.471989 11.041006 9.905033 26 C 5.404963 6.773503 5.957067 10.799846 10.494334 27 C 5.748127 5.538725 5.585841 9.514382 9.710535 28 C 3.550396 4.415543 4.150161 8.409772 8.083741 29 C 4.541667 4.217022 4.501714 8.238518 8.312441 30 H 4.876085 0.995944 4.752457 3.553307 3.827695 31 H 3.358174 3.764296 0.980478 6.429255 6.585118 32 H 7.631629 4.656795 7.032895 0.972831 2.703548 33 H 6.453421 4.655374 7.104153 3.270587 0.972302 34 H 5.973957 8.704484 7.058705 12.592031 11.858132 35 H 5.515807 9.134582 7.324873 12.583049 11.326133 36 H 7.719692 6.946679 7.234578 10.705520 11.240434 37 H 7.011532 5.451099 6.352015 9.057864 9.758506 38 H 2.088308 6.328400 3.577483 9.142129 8.012914 39 H 2.068285 5.768891 2.858476 9.146699 8.421735 40 H 4.710399 7.118814 6.336084 10.828775 9.895194 41 H 2.765467 6.629350 5.128353 9.575334 8.114827 42 H 4.097788 7.210071 4.884807 10.988582 10.338875 43 H 4.038079 8.100836 5.456425 11.412028 10.312791 44 H 2.653347 3.827295 3.641602 7.689890 7.157792 45 H 4.648814 3.340601 4.311357 7.300486 7.589783 11 12 13 14 15 11 O 0.000000 12 O 2.622675 0.000000 13 O 3.537438 3.005621 0.000000 14 O 9.327804 9.158373 6.669342 0.000000 15 O 7.756309 6.758908 5.292498 3.888568 0.000000 16 O 10.639571 10.061332 7.267839 4.487485 6.478305 17 O 2.693560 4.887248 4.076656 8.888262 8.489784 18 N 6.909644 8.511582 6.193930 7.069193 8.751518 19 N 3.386442 4.482279 2.351446 6.811970 6.539466 20 N 4.729781 6.565898 4.734123 7.721376 8.339383 21 C 4.527444 3.705538 2.449773 5.605160 3.256864 22 C 2.478884 3.029435 1.406170 7.409891 6.337709 23 C 3.596758 2.396285 1.438558 6.783685 4.598488 24 C 1.401356 2.421059 2.382865 7.963790 6.405162 25 C 2.395866 1.406352 2.367654 7.985105 5.724462 26 C 3.430198 5.231576 3.666121 7.806445 7.785576 27 C 5.660625 7.160578 4.862360 6.709551 7.845818 28 C 4.656000 5.366232 2.658848 5.644082 5.924295 29 C 5.688680 6.682090 4.018956 5.521589 6.632613 30 H 9.297370 9.011197 6.106097 3.378764 5.641809 31 H 7.778186 7.736760 5.614815 2.079868 2.915422 32 H 12.945880 12.228168 9.667058 4.572508 6.817895 33 H 11.451143 10.264999 7.925415 5.737128 6.370903 34 H 0.984678 3.483306 3.825826 9.430898 8.252202 35 H 1.999668 0.975104 3.471887 9.767928 7.566170 36 H 7.140039 8.963930 6.853513 8.047258 9.661929 37 H 7.721301 9.136691 6.616475 6.675521 8.766403 38 H 5.125233 3.953248 3.379083 5.973713 2.924489 39 H 4.240517 4.056260 2.836738 5.541096 3.651370 40 H 2.536502 3.092265 2.058927 8.328282 7.286549 41 H 4.333476 2.477447 2.038219 7.188775 4.700116 42 H 2.077187 3.345897 2.920780 7.454803 6.094364 43 H 2.901957 2.079185 3.299884 8.107235 5.555854 44 H 4.977146 5.141557 2.198905 5.083654 5.082459 45 H 6.679416 7.464308 4.640422 4.785774 6.469675 16 17 18 19 20 16 O 0.000000 17 O 9.944525 0.000000 18 N 8.061977 4.574469 0.000000 19 N 7.736713 2.288259 4.055579 0.000000 20 N 8.770505 2.288404 2.286463 2.385178 0.000000 21 C 7.447306 5.559912 7.169825 3.891511 6.018622 22 C 8.211430 2.694326 5.535447 1.483703 3.717620 23 C 7.888859 4.892058 7.253996 3.434358 5.768122 24 C 9.385012 2.883675 6.330656 2.541912 4.372054 25 C 9.354229 4.389800 7.594699 3.675995 5.784020 26 C 8.836556 1.238036 3.544121 1.425195 1.356770 27 C 7.697677 3.476639 1.359903 2.696198 1.326710 28 C 6.477788 3.528787 3.623238 1.359064 2.767762 29 C 6.397413 4.030633 2.417022 2.364865 2.426703 30 H 1.717860 8.474410 6.487682 6.279266 7.205614 31 H 6.036193 7.643749 6.644312 5.751743 6.814007 32 H 3.432056 12.506700 10.403681 10.260365 11.290896 33 H 2.670529 11.332517 10.284990 9.077339 10.590888 34 H 10.650201 1.808303 6.240883 3.066034 3.991830 35 H 10.690712 4.417870 8.415484 4.480840 6.330378 36 H 9.018197 4.628641 1.010399 4.595814 2.438090 37 H 7.468842 5.473655 1.008234 4.665157 3.203085 38 H 7.995938 6.484331 8.209014 4.952982 7.059715 39 H 7.858788 5.073722 6.582572 3.576702 5.440275 40 H 8.685495 2.647689 5.898788 2.090932 3.964545 41 H 7.882958 5.772676 8.139700 4.316275 6.692934 42 H 9.360752 2.980033 5.908438 2.584304 4.104247 43 H 9.919773 5.046075 8.158488 4.447827 6.406841 44 H 5.761872 4.358233 4.557160 2.070956 3.845924 45 H 5.556276 5.114610 2.712179 3.349545 3.409133 21 22 23 24 25 21 C 0.000000 22 C 3.297231 0.000000 23 C 1.528013 2.349963 0.000000 24 C 3.188516 1.552700 2.394784 0.000000 25 C 2.538444 2.409887 1.534685 1.542284 0.000000 26 C 5.113220 2.479174 4.648726 3.092540 4.524862 27 C 5.966975 4.176466 5.938262 5.022960 6.267062 28 C 3.863626 2.483245 3.767383 3.612529 4.455290 29 C 5.003040 3.734508 5.092359 4.760728 5.735543 30 H 6.262059 6.910081 6.784061 8.034333 8.166880 31 H 4.116232 6.218401 5.474806 6.436223 6.447429 32 H 9.028941 10.700067 9.896809 11.580817 11.360325 33 H 7.813363 9.142777 8.211745 10.182014 9.745907 34 H 5.069340 2.529512 4.194307 1.897877 3.210859 35 H 4.408548 3.089354 3.130611 2.334750 1.912251 36 H 7.923116 6.037287 7.919946 6.744045 8.108341 37 H 7.513064 6.136864 7.691955 7.032986 8.197038 38 H 1.094754 4.245282 2.165156 3.901162 2.923463 39 H 1.095939 3.252801 2.181674 2.910258 2.695725 40 H 4.249577 1.096230 3.067364 2.181324 2.962690 41 H 2.166763 3.148610 1.092715 3.308866 2.178926 42 H 3.090147 2.177753 2.838851 1.100570 2.185816 43 H 2.625595 3.358275 2.200636 2.198788 1.102128 44 H 3.230182 2.623972 3.222320 3.772913 4.239907 45 H 5.376267 4.611240 5.652151 5.658314 6.483287 26 27 28 29 30 26 C 0.000000 27 C 2.326389 0.000000 28 C 2.426378 2.373940 0.000000 29 C 2.794659 1.430132 1.361634 0.000000 30 H 7.327009 6.105436 4.965322 4.793843 0.000000 31 H 6.707904 6.065026 4.864249 5.002268 4.688583 32 H 11.385542 10.160270 8.987482 8.869175 4.293060 33 H 10.364663 9.688438 7.994667 8.295047 3.969453 34 H 2.746436 5.049738 4.411317 5.285531 9.257043 35 H 4.975300 7.086367 5.548772 6.798984 9.574243 36 H 3.792909 2.030201 4.400932 3.312918 7.470058 37 H 4.375716 2.065538 3.969056 2.629631 5.942034 38 H 6.129914 7.028122 4.954800 6.067866 6.931754 39 H 4.618226 5.431298 3.622230 4.624097 6.506181 40 H 2.710962 4.572465 3.145234 4.290390 7.482132 41 H 5.563440 6.824643 4.561958 5.895772 6.983993 42 H 3.011491 4.680430 3.495983 4.474173 7.902480 43 H 5.210136 6.880023 5.163335 6.370908 8.709102 44 H 3.375728 3.391169 1.080932 2.156498 4.336711 45 H 3.878532 2.214116 2.129580 1.084021 3.921219 31 32 33 34 35 31 H 0.000000 32 H 6.511623 0.000000 33 H 7.062954 3.585938 0.000000 34 H 7.961214 13.076635 11.667452 0.000000 35 H 8.303698 12.965625 11.046031 2.844844 0.000000 36 H 7.556492 11.386675 11.255533 6.375877 8.764665 37 H 6.541056 9.754184 9.824431 7.102511 9.119395 38 H 4.434210 9.262732 8.060818 5.792783 4.742929 39 H 3.812115 9.380237 8.503898 4.689878 4.575484 40 H 7.252905 11.378679 9.585767 2.450341 2.957815 41 H 6.052979 9.875048 7.872668 4.989019 3.374925 42 H 5.791920 11.357820 10.298666 2.359507 3.310612 43 H 6.396630 11.651230 10.232665 3.777616 2.523704 44 H 4.393862 8.231732 7.054530 4.927669 5.506779 45 H 4.635078 7.951919 7.634206 6.331621 7.674621 36 37 38 39 40 36 H 0.000000 37 H 1.732655 0.000000 38 H 8.960167 8.541659 0.000000 39 H 7.291871 6.988362 1.784677 0.000000 40 H 6.293942 6.527948 5.135977 4.310794 0.000000 41 H 8.827806 8.522365 2.432949 3.078252 3.619145 42 H 6.335053 6.615174 3.805791 2.448163 3.022315 43 H 8.668489 8.767958 2.671105 2.622187 4.000269 44 H 5.398217 4.755628 4.291589 3.250197 3.349963 45 H 3.707765 2.508389 6.391151 5.065962 5.197041 41 42 43 44 45 41 H 0.000000 42 H 3.884298 0.000000 43 H 2.776108 2.414662 0.000000 44 H 3.873846 3.753801 4.944008 0.000000 45 H 6.373475 5.338149 7.078502 2.512677 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.011247 0.241520 0.779854 2 15 0 -0.953320 -1.764961 1.224466 3 15 0 -5.252158 0.377420 -1.136434 4 8 0 -2.049048 -0.956159 0.286293 5 8 0 -4.430526 -0.241880 0.111274 6 8 0 0.264989 -1.708693 0.197147 7 8 0 -2.576362 1.509158 -0.059516 8 8 0 -0.511875 -0.689265 2.335173 9 8 0 -6.568603 0.980199 -0.472167 10 8 0 -5.744062 -0.931139 -1.917048 11 8 0 5.783967 -1.025377 -0.318683 12 8 0 4.565810 -3.054727 -1.448397 13 8 0 2.392191 -0.982707 -1.322427 14 8 0 -3.071026 0.395902 2.245881 15 8 0 -1.420326 -3.080725 1.689809 16 8 0 -4.460690 1.365708 -1.909336 17 8 0 5.350985 1.633145 -0.311495 18 7 0 2.278003 4.808603 0.871306 19 7 0 3.136480 1.080443 -0.474637 20 7 0 3.827251 3.241374 0.261764 21 6 0 1.530668 -2.314670 0.544399 22 6 0 3.545465 -0.233113 -1.030225 23 6 0 2.431272 -2.273869 -0.689323 24 6 0 4.408487 -1.080183 -0.056294 25 6 0 3.904790 -2.511542 -0.332230 26 6 0 4.178388 2.001905 -0.163963 27 6 0 2.547192 3.563209 0.396052 28 6 0 1.828350 1.430198 -0.358349 29 6 0 1.475832 2.667236 0.088320 30 1 0 -3.103391 1.643935 -0.893770 31 1 0 -1.274951 -0.429255 2.893247 32 1 0 -7.083797 0.344768 0.054333 33 1 0 -5.390053 -0.965629 -2.821957 34 1 0 5.979808 -0.061468 -0.364686 35 1 0 5.444337 -2.631784 -1.460078 36 1 0 3.055026 5.449976 0.947350 37 1 0 1.346939 5.191284 0.814633 38 1 0 1.371564 -3.350208 0.861939 39 1 0 1.964241 -1.747116 1.375650 40 1 0 4.110634 -0.037377 -1.948915 41 1 0 2.089114 -2.995092 -1.435506 42 1 0 4.179885 -0.784332 0.978823 43 1 0 4.017820 -3.155927 0.554719 44 1 0 1.113272 0.665948 -0.628534 45 1 0 0.432230 2.937108 0.203065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2148918 0.0718110 0.0614055 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3787.3772928398 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29128108 A.U. after 12 cycles Convg = 0.7749D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006987677 RMS 0.000909993 Step number 36 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.67D-01 RLast= 3.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00426 0.00564 0.00736 0.00944 Eigenvalues --- 0.01108 0.01247 0.01765 0.01816 0.02326 Eigenvalues --- 0.02582 0.02604 0.02651 0.02880 0.02897 Eigenvalues --- 0.03236 0.03405 0.03715 0.03838 0.04348 Eigenvalues --- 0.04439 0.05126 0.05234 0.05288 0.05344 Eigenvalues --- 0.05414 0.05472 0.05526 0.05702 0.05901 Eigenvalues --- 0.06060 0.06197 0.06285 0.06491 0.06777 Eigenvalues --- 0.07303 0.07704 0.08130 0.08945 0.11776 Eigenvalues --- 0.11879 0.13299 0.13862 0.14176 0.14332 Eigenvalues --- 0.14527 0.14758 0.14921 0.15246 0.15526 Eigenvalues --- 0.15863 0.15949 0.15989 0.16001 0.16003 Eigenvalues --- 0.16010 0.16100 0.16243 0.16758 0.17019 Eigenvalues --- 0.17331 0.17553 0.18633 0.19327 0.19849 Eigenvalues --- 0.20811 0.21523 0.21696 0.21994 0.22320 Eigenvalues --- 0.22480 0.22621 0.22938 0.23239 0.24627 Eigenvalues --- 0.24685 0.24952 0.25049 0.25861 0.26819 Eigenvalues --- 0.27316 0.28701 0.30178 0.31252 0.33771 Eigenvalues --- 0.33984 0.34267 0.34303 0.34383 0.34583 Eigenvalues --- 0.37587 0.39228 0.40035 0.41612 0.44351 Eigenvalues --- 0.46894 0.47679 0.48810 0.49693 0.51199 Eigenvalues --- 0.52124 0.53101 0.54277 0.57283 0.59096 Eigenvalues --- 0.60692 0.61065 0.61771 0.63337 0.67769 Eigenvalues --- 0.70918 0.72775 0.77010 0.77066 0.77373 Eigenvalues --- 0.80062 0.82954 0.89827 0.92373 0.93675 Eigenvalues --- 0.95589 0.97384 0.98413 0.99839 1.00099 Eigenvalues --- 1.00354 1.01734 1.16645 1.306631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67318 0.81615 -0.99174 0.26757 0.20778 DIIS coeff's: 0.02705 Cosine: 0.910 > 0.620 Length: 0.880 GDIIS step was calculated using 6 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.06100514 RMS(Int)= 0.00170726 Iteration 2 RMS(Cart)= 0.00626866 RMS(Int)= 0.00002544 Iteration 3 RMS(Cart)= 0.00002284 RMS(Int)= 0.00002306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04935 0.00058 0.00069 -0.00229 -0.00159 3.04776 R2 3.10228 0.00345 0.00098 -0.00387 -0.00290 3.09938 R3 2.98826 0.00077 -0.00044 -0.00183 -0.00227 2.98599 R4 2.78800 -0.00026 0.00014 0.00045 0.00059 2.78859 R5 3.12517 0.00084 0.00061 0.00268 0.00330 3.12846 R6 3.01340 0.00060 0.00029 -0.00018 0.00011 3.01352 R7 3.03868 -0.00159 -0.00028 -0.00277 -0.00306 3.03562 R8 2.78109 0.00040 -0.00003 0.00057 0.00054 2.78163 R9 3.05609 0.00352 -0.00081 0.00290 0.00209 3.05819 R10 3.01032 -0.00050 0.00013 0.00099 0.00112 3.01144 R11 3.02572 -0.00093 0.00030 -0.00257 -0.00228 3.02344 R12 2.80324 0.00047 -0.00004 -0.00057 -0.00060 2.80264 R13 2.73177 0.00005 0.00022 -0.00208 -0.00186 2.72991 R14 1.88206 0.00178 0.00094 -0.00174 -0.00079 1.88127 R15 1.85283 0.00059 0.00005 0.00254 0.00259 1.85542 R16 1.83838 0.00029 0.00009 -0.00010 -0.00001 1.83837 R17 1.83738 0.00054 0.00010 0.00006 0.00015 1.83754 R18 2.64818 0.00105 -0.00048 0.00105 0.00058 2.64875 R19 1.86077 0.00102 -0.00053 0.00015 -0.00038 1.86039 R20 2.65762 0.00174 0.00003 0.00210 0.00213 2.65975 R21 1.84268 0.00146 -0.00061 0.00182 0.00121 1.84389 R22 2.65728 0.00075 0.00032 0.00036 0.00070 2.65798 R23 2.71848 0.00012 0.00019 -0.00057 -0.00037 2.71811 R24 2.33955 0.00148 -0.00010 -0.00042 -0.00052 2.33903 R25 2.56984 -0.00021 -0.00012 -0.00026 -0.00038 2.56947 R26 1.90938 -0.00012 0.00005 -0.00045 -0.00041 1.90897 R27 1.90529 -0.00019 0.00001 -0.00051 -0.00051 1.90478 R28 2.80379 0.00077 0.00020 -0.00184 -0.00164 2.80216 R29 2.69323 -0.00079 0.00064 -0.00013 0.00052 2.69374 R30 2.56826 0.00130 0.00004 0.00128 0.00132 2.56958 R31 2.56392 -0.00032 0.00011 0.00046 0.00057 2.56449 R32 2.50712 -0.00013 -0.00004 -0.00086 -0.00090 2.50622 R33 2.88753 -0.00018 0.00019 0.00070 0.00089 2.88841 R34 2.06878 0.00023 0.00009 0.00053 0.00062 2.06940 R35 2.07102 0.00000 0.00009 -0.00023 -0.00014 2.07089 R36 2.93418 0.00021 -0.00005 -0.00073 -0.00077 2.93341 R37 2.07157 -0.00023 -0.00003 -0.00064 -0.00067 2.07091 R38 2.90013 -0.00094 0.00056 -0.00308 -0.00254 2.89760 R39 2.06493 0.00007 -0.00003 -0.00022 -0.00026 2.06467 R40 2.91449 0.00075 -0.00125 0.00185 0.00058 2.91507 R41 2.07978 -0.00010 0.00032 -0.00068 -0.00036 2.07942 R42 2.08272 -0.00018 -0.00033 0.00019 -0.00014 2.08258 R43 2.70256 0.00037 0.00038 0.00040 0.00079 2.70334 R44 2.57311 -0.00036 -0.00022 -0.00002 -0.00025 2.57287 R45 2.04267 0.00074 0.00023 0.00108 0.00131 2.04397 R46 2.04850 -0.00040 0.00010 -0.00086 -0.00076 2.04774 A1 1.74406 -0.00187 -0.00272 0.00655 0.00384 1.74790 A2 1.84278 0.00091 0.00229 0.00253 0.00483 1.84761 A3 1.98861 -0.00053 0.00084 -0.00604 -0.00519 1.98342 A4 1.83137 0.00414 0.00142 0.00096 0.00239 1.83376 A5 1.98283 -0.00136 -0.00160 0.00301 0.00139 1.98421 A6 2.04284 -0.00102 -0.00037 -0.00494 -0.00532 2.03752 A7 1.69459 0.00057 -0.00068 -0.00345 -0.00413 1.69046 A8 1.81994 -0.00015 0.00349 -0.00988 -0.00639 1.81356 A9 1.98928 -0.00071 -0.00005 -0.00067 -0.00072 1.98856 A10 1.78406 -0.00043 -0.00226 0.00875 0.00648 1.79054 A11 2.06882 0.00011 -0.00025 -0.00123 -0.00150 2.06732 A12 2.05646 0.00060 -0.00006 0.00462 0.00455 2.06101 A13 1.81630 0.00044 0.00007 0.00595 0.00602 1.82231 A14 1.79185 -0.00125 -0.00072 -0.00389 -0.00463 1.78722 A15 1.96713 0.00209 0.00221 -0.00320 -0.00099 1.96614 A16 1.83243 0.00050 -0.00005 -0.00048 -0.00053 1.83191 A17 1.98897 -0.00000 -0.00013 -0.00045 -0.00058 1.98838 A18 2.04247 -0.00175 -0.00137 0.00237 0.00100 2.04347 A19 2.19513 -0.00091 0.00188 -0.00729 -0.00541 2.18972 A20 2.26618 0.00699 0.00981 -0.01217 -0.00236 2.26382 A21 2.09368 -0.00050 -0.00023 0.00079 0.00056 2.09423 A22 1.99060 0.00164 0.00429 -0.00453 -0.00024 1.99036 A23 1.93574 0.00129 -0.00103 0.00402 0.00299 1.93873 A24 2.00002 0.00033 -0.00006 0.00052 0.00046 2.00048 A25 1.95075 0.00060 -0.00054 0.00337 0.00284 1.95358 A26 1.81548 0.00060 0.00085 -0.00218 -0.00133 1.81415 A27 1.83947 -0.00094 0.00016 -0.00157 -0.00142 1.83805 A28 1.94413 0.00015 -0.00056 -0.00072 -0.00106 1.94307 A29 2.04361 0.00004 0.00057 0.00088 0.00142 2.04503 A30 2.10685 0.00002 0.00048 0.00118 0.00163 2.10848 A31 2.06401 -0.00004 0.00051 0.00106 0.00153 2.06555 A32 2.04038 -0.00147 -0.00087 -0.00100 -0.00185 2.03853 A33 2.12375 0.00185 0.00033 0.00186 0.00222 2.12596 A34 2.11604 -0.00038 0.00003 -0.00014 -0.00009 2.11594 A35 2.09795 -0.00016 -0.00023 0.00000 -0.00022 2.09772 A36 1.88694 -0.00110 0.00065 -0.00593 -0.00528 1.88166 A37 1.91659 0.00036 0.00008 0.00458 0.00467 1.92126 A38 1.88756 0.00048 -0.00097 0.00139 0.00042 1.88798 A39 1.92315 0.00021 0.00125 -0.00275 -0.00148 1.92167 A40 1.94486 0.00022 -0.00077 0.00324 0.00246 1.94732 A41 1.90430 -0.00017 -0.00029 -0.00040 -0.00069 1.90361 A42 1.90041 0.00123 0.00056 0.00335 0.00387 1.90428 A43 1.87065 -0.00046 0.00000 -0.00146 -0.00134 1.86931 A44 1.92183 -0.00037 0.00001 -0.00190 -0.00193 1.91990 A45 1.98375 -0.00089 -0.00054 -0.00294 -0.00354 1.98021 A46 1.87324 -0.00015 -0.00050 0.00238 0.00190 1.87514 A47 1.91401 0.00066 0.00050 0.00053 0.00101 1.91503 A48 1.94259 -0.00083 -0.00093 0.00043 -0.00050 1.94209 A49 1.84158 0.00027 -0.00083 0.00141 0.00062 1.84220 A50 1.85810 0.00034 -0.00005 0.00075 0.00068 1.85878 A51 1.95401 0.00051 0.00006 0.00202 0.00206 1.95607 A52 1.92748 -0.00024 0.00110 -0.00520 -0.00408 1.92340 A53 1.93619 -0.00005 0.00054 0.00087 0.00140 1.93759 A54 1.98972 -0.00009 0.00032 -0.00431 -0.00404 1.98568 A55 1.90007 0.00025 -0.00000 0.00319 0.00316 1.90323 A56 1.94923 0.00001 0.00105 -0.00038 0.00068 1.94991 A57 1.78499 0.00018 0.00016 0.00087 0.00113 1.78612 A58 1.90482 -0.00024 0.00014 -0.00087 -0.00075 1.90406 A59 1.92828 -0.00011 -0.00186 0.00180 -0.00008 1.92820 A60 1.90333 0.00035 0.00196 -0.00040 0.00154 1.90487 A61 1.92511 -0.00031 -0.00224 0.00155 -0.00070 1.92442 A62 1.94409 -0.00016 0.00055 -0.00013 0.00045 1.94453 A63 1.78388 0.00006 0.00001 -0.00279 -0.00273 1.78115 A64 1.95656 -0.00004 0.00033 -0.00077 -0.00045 1.95611 A65 1.94459 0.00013 -0.00066 0.00235 0.00166 1.94625 A66 2.06447 -0.00085 -0.00015 0.00028 0.00013 2.06460 A67 2.15871 0.00023 0.00027 -0.00062 -0.00036 2.15835 A68 2.05992 0.00063 -0.00010 0.00035 0.00024 2.06016 A69 2.03590 0.00029 -0.00012 0.00092 0.00080 2.03670 A70 2.09515 -0.00026 -0.00027 -0.00083 -0.00111 2.09404 A71 2.15201 -0.00003 0.00039 -0.00011 0.00029 2.15229 A72 2.10721 -0.00016 0.00008 -0.00065 -0.00057 2.10664 A73 2.01906 0.00029 -0.00004 -0.00046 -0.00049 2.01857 A74 2.15683 -0.00013 -0.00007 0.00110 0.00105 2.15788 A75 2.03288 0.00010 -0.00022 0.00066 0.00043 2.03331 A76 2.14415 -0.00016 0.00027 -0.00186 -0.00159 2.14257 A77 2.10614 0.00005 -0.00005 0.00119 0.00115 2.10729 D1 -2.34553 0.00236 0.00435 0.10123 0.10556 -2.23997 D2 2.04077 -0.00169 0.00307 0.09717 0.10025 2.14101 D3 -0.22493 -0.00069 0.00107 0.10605 0.10714 -0.11779 D4 -1.89474 -0.00033 0.00459 0.03728 0.04186 -1.85288 D5 0.01122 0.00116 0.00654 0.04252 0.04905 0.06027 D6 2.26371 0.00211 0.00601 0.03897 0.04499 2.30870 D7 1.62799 -0.00011 0.00066 -0.12880 -0.12815 1.49984 D8 -0.20541 0.00013 0.00225 -0.13722 -0.13495 -0.34036 D9 -2.42156 -0.00080 0.00351 -0.13849 -0.13498 -2.55654 D10 -2.33006 -0.00045 0.00259 -0.08424 -0.08164 -2.41170 D11 -0.50479 -0.00076 0.00073 -0.07799 -0.07727 -0.58206 D12 1.76092 -0.00060 0.00337 -0.08027 -0.07690 1.68402 D13 -3.13356 -0.00046 0.00452 -0.01054 -0.00602 -3.13958 D14 1.29380 -0.00037 0.00152 -0.00104 0.00048 1.29428 D15 -0.99969 -0.00088 0.00386 -0.01446 -0.01061 -1.01029 D16 1.10023 -0.00121 0.00401 -0.06839 -0.06439 1.03584 D17 2.85757 -0.00077 0.00351 -0.07210 -0.06860 2.78897 D18 -1.12467 -0.00056 0.00111 -0.06235 -0.06122 -1.18590 D19 -1.95259 -0.00007 0.00378 0.08349 0.08725 -1.86534 D20 2.42390 -0.00033 0.00406 0.08341 0.08748 2.51138 D21 0.21099 0.00145 0.00494 0.08507 0.09002 0.30100 D22 -0.96841 0.00140 0.00207 0.00224 0.00429 -0.96412 D23 0.90823 0.00037 0.00124 -0.00004 0.00121 0.90944 D24 -3.11779 -0.00151 -0.00067 0.00234 0.00168 -3.11611 D25 -2.07553 0.00043 -0.00477 0.04652 0.04175 -2.03378 D26 2.31318 0.00023 -0.00456 0.04161 0.03705 2.35023 D27 0.08820 0.00107 -0.00336 0.04090 0.03755 0.12575 D28 3.00836 0.00019 -0.01054 -0.03768 -0.04823 2.96013 D29 0.90957 0.00039 -0.01255 -0.03343 -0.04596 0.86361 D30 -1.16675 0.00010 -0.01167 -0.03641 -0.04807 -1.21482 D31 0.89943 -0.00012 -0.00200 -0.00691 -0.00894 0.89049 D32 2.87962 0.00021 -0.00162 -0.00626 -0.00784 2.87178 D33 -1.26967 0.00026 -0.00327 -0.00205 -0.00532 -1.27499 D34 2.46129 0.00038 0.04174 -0.00257 0.03919 2.50048 D35 0.51546 0.00028 0.04187 0.00015 0.04197 0.55743 D36 -1.65336 0.00046 0.04392 -0.00392 0.04002 -1.61334 D37 -2.20110 0.00067 0.00446 0.00393 0.00836 -2.19274 D38 -0.04826 0.00004 0.00412 0.00147 0.00554 -0.04273 D39 2.03271 0.00035 0.00472 0.00017 0.00489 2.03760 D40 1.80030 0.00036 -0.00487 -0.00063 -0.00550 1.79480 D41 -0.32291 0.00004 -0.00388 -0.00421 -0.00810 -0.33102 D42 -2.38153 -0.00020 -0.00410 -0.00623 -0.01032 -2.39186 D43 0.16709 -0.00004 -0.00172 -0.00372 -0.00545 0.16164 D44 -2.99126 -0.00006 -0.00147 -0.00526 -0.00674 -2.99799 D45 2.91229 0.00002 0.00262 0.00510 0.00773 2.92002 D46 -0.24606 -0.00001 0.00287 0.00357 0.00644 -0.23962 D47 -3.10146 0.00052 0.00908 -0.00152 0.00760 -3.09387 D48 1.09800 0.00083 0.00903 -0.00012 0.00888 1.10688 D49 -1.02149 0.00067 0.00911 -0.00060 0.00850 -1.01299 D50 -0.04241 0.00051 0.00314 0.00824 0.01142 -0.03099 D51 -2.12613 0.00082 0.00309 0.00964 0.01270 -2.11343 D52 2.03756 0.00066 0.00317 0.00916 0.01233 2.04989 D53 -0.06065 -0.00012 -0.00430 0.00694 0.00263 -0.05802 D54 3.06698 0.00040 -0.00388 0.00776 0.00387 3.07084 D55 -3.12009 -0.00022 0.00158 -0.00288 -0.00129 -3.12138 D56 0.00753 0.00030 0.00200 -0.00206 -0.00005 0.00748 D57 -3.08083 -0.00007 0.00428 -0.00587 -0.00160 -3.08243 D58 0.07378 -0.00010 0.00449 -0.00522 -0.00073 0.07305 D59 -0.02534 -0.00013 -0.00196 0.00428 0.00232 -0.02302 D60 3.12927 -0.00015 -0.00175 0.00493 0.00319 3.13246 D61 -3.14117 0.00024 -0.00072 -0.00010 -0.00081 3.14120 D62 0.01521 -0.00029 -0.00115 -0.00097 -0.00213 0.01308 D63 3.10327 0.00010 0.00053 0.00028 0.00081 3.10408 D64 -0.02097 0.00013 0.00027 0.00188 0.00216 -0.01881 D65 0.79724 0.00003 -0.00031 -0.01131 -0.01165 0.78559 D66 2.85365 0.00015 -0.00195 -0.00793 -0.00986 2.84379 D67 -1.26270 0.00028 -0.00039 -0.00919 -0.00958 -1.27228 D68 2.89191 -0.00008 0.00095 -0.01099 -0.01007 2.88184 D69 -1.33486 0.00004 -0.00069 -0.00761 -0.00828 -1.34314 D70 0.83197 0.00017 0.00088 -0.00887 -0.00799 0.82398 D71 -1.27477 -0.00001 0.00093 -0.01121 -0.01030 -1.28507 D72 0.78165 0.00012 -0.00071 -0.00783 -0.00851 0.77314 D73 2.94848 0.00024 0.00086 -0.00909 -0.00823 2.94025 D74 2.44029 0.00005 -0.00203 0.00351 0.00149 2.44178 D75 0.39250 -0.00031 -0.00227 0.00121 -0.00105 0.39145 D76 -1.65015 -0.00018 -0.00030 -0.00091 -0.00121 -1.65136 D77 -1.74231 0.00072 -0.00165 0.00489 0.00324 -1.73907 D78 2.49309 0.00036 -0.00190 0.00259 0.00069 2.49379 D79 0.45044 0.00049 0.00007 0.00047 0.00054 0.45098 D80 0.35429 0.00041 -0.00231 0.00635 0.00403 0.35831 D81 -1.69350 0.00004 -0.00255 0.00405 0.00148 -1.69202 D82 2.54704 0.00017 -0.00058 0.00193 0.00133 2.54836 D83 -1.48596 -0.00007 0.00405 0.00387 0.00792 -1.47804 D84 0.55191 -0.00025 0.00231 0.00408 0.00641 0.55832 D85 2.63605 -0.00009 0.00168 0.00485 0.00655 2.64260 D86 2.68142 0.00048 0.00567 0.00130 0.00696 2.68838 D87 -1.56390 0.00030 0.00393 0.00151 0.00545 -1.55844 D88 0.52025 0.00046 0.00331 0.00227 0.00559 0.52584 D89 0.51946 0.00046 0.00379 0.00595 0.00973 0.52920 D90 2.55733 0.00028 0.00204 0.00616 0.00822 2.56556 D91 -1.64171 0.00044 0.00142 0.00692 0.00836 -1.63334 D92 -0.64905 0.00038 0.00075 -0.00136 -0.00062 -0.64966 D93 -2.67116 0.00008 -0.00055 -0.00012 -0.00068 -2.67184 D94 1.51948 0.00004 -0.00063 0.00128 0.00064 1.52012 D95 1.46189 0.00050 0.00119 -0.00441 -0.00322 1.45867 D96 -0.56023 0.00019 -0.00011 -0.00316 -0.00328 -0.56350 D97 -2.65277 0.00015 -0.00019 -0.00177 -0.00196 -2.65473 D98 -2.79556 0.00027 0.00066 -0.00419 -0.00352 -2.79909 D99 1.46551 -0.00003 -0.00064 -0.00294 -0.00359 1.46192 D100 -0.62703 -0.00008 -0.00072 -0.00155 -0.00227 -0.62930 D101 -3.12033 0.00007 -0.00043 0.00188 0.00146 -3.11887 D102 0.01527 0.00005 0.00024 0.00041 0.00066 0.01593 D103 0.00335 0.00005 -0.00016 0.00025 0.00009 0.00343 D104 3.13894 0.00002 0.00051 -0.00123 -0.00071 3.13823 D105 0.01965 -0.00004 0.00101 -0.00329 -0.00229 0.01737 D106 -3.11609 -0.00002 0.00035 -0.00184 -0.00149 -3.11758 D107 -3.13602 -0.00001 0.00077 -0.00401 -0.00324 -3.13926 D108 0.01143 0.00001 0.00010 -0.00256 -0.00245 0.00898 Item Value Threshold Converged? Maximum Force 0.006988 0.002500 NO RMS Force 0.000910 0.001667 YES Maximum Displacement 0.327451 0.010000 NO RMS Displacement 0.061060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.905158 0.000000 3 P 2.949639 5.305782 0.000000 4 O 1.612807 1.655512 3.731153 0.000000 5 O 1.640122 3.913824 1.618322 2.494638 0.000000 6 O 3.881948 1.594684 6.044084 2.431882 4.917307 7 O 1.580118 3.920705 3.098611 2.547716 2.556185 8 O 3.098309 1.606382 5.963076 2.568993 4.506496 9 O 3.805963 6.436289 1.593584 4.956544 2.538133 10 O 4.034604 5.768008 1.599937 4.346063 2.508145 11 O 9.007003 6.958546 11.191048 7.837168 10.275761 12 O 8.596877 6.261793 10.407901 7.141559 9.550412 13 O 5.982010 4.273665 7.800936 4.701991 7.037010 14 O 1.475660 3.169016 4.038822 2.586021 2.610020 15 O 3.755130 1.471977 5.760686 2.623893 4.320083 16 O 3.262963 5.578811 1.483093 3.923374 2.582098 17 O 8.627444 7.345166 10.791576 7.839949 10.032097 18 N 7.082977 7.354616 9.111507 7.205106 8.545904 19 N 6.405496 5.274052 8.521468 5.594215 7.763777 20 N 7.575898 7.010947 9.737759 7.195980 9.053589 21 C 5.240193 2.633050 7.478519 3.834379 6.312119 22 C 6.881149 5.263439 8.869766 5.767163 8.094275 23 C 6.209085 3.913970 8.143172 4.759042 7.198566 24 C 7.634494 5.561605 9.861492 6.449381 8.900087 25 C 7.565747 5.156557 9.641818 6.174801 8.649172 26 C 7.545134 6.534458 9.711238 6.883700 8.972652 27 C 6.579506 6.448269 8.691620 6.419372 8.053860 28 C 5.188454 4.525454 7.289661 4.562990 6.564778 29 C 5.235734 5.190593 7.331513 5.026164 6.678638 30 H 2.183901 4.533011 2.537606 2.986805 2.537303 31 H 2.766151 2.163127 5.658305 2.734666 4.143011 32 H 4.097704 6.563641 2.185759 5.218206 2.725058 33 H 4.499582 6.003125 2.160439 4.572826 3.150304 34 H 9.123780 7.319287 11.311763 8.075915 10.451628 35 H 9.266558 6.997437 11.149206 7.873795 10.300828 36 H 8.091232 8.281117 10.102418 8.191204 9.555422 37 H 6.684942 7.352794 8.555125 7.012222 8.082692 38 H 5.665812 2.823471 7.815494 4.213120 6.579606 39 H 5.428586 2.943457 7.941516 4.237053 6.694063 40 H 7.696761 6.220177 9.463516 6.588163 8.829694 41 H 6.455620 4.199364 8.066486 4.907822 7.223322 42 H 7.315638 5.244016 9.767567 6.252238 8.690198 43 H 7.842384 5.210989 10.058176 6.457084 8.936185 44 H 4.442998 3.676617 6.463514 3.627188 5.720076 45 H 4.501479 5.014510 6.512270 4.584431 5.918671 6 7 8 9 10 6 O 0.000000 7 O 4.399602 0.000000 8 O 2.498051 3.920625 0.000000 9 O 7.362990 3.943192 6.853586 0.000000 10 O 6.467945 4.469681 6.744537 2.532922 0.000000 11 O 5.570471 8.898332 6.892336 12.527804 11.724022 12 O 4.794884 8.740776 6.789297 11.877269 10.593361 13 O 2.700512 5.866207 4.729668 9.225942 8.254626 14 O 4.438181 2.602447 2.758775 4.459485 5.114404 15 O 2.635553 5.051080 2.640781 6.814582 5.896431 16 O 5.975042 2.685882 6.158755 2.579938 2.630575 17 O 6.089563 8.105338 6.925977 11.983480 11.631000 18 N 6.830033 6.078560 6.420622 9.822297 10.429283 19 N 4.035410 5.917331 5.009145 9.744660 9.348956 20 N 6.076817 6.806305 6.302120 10.731060 10.823806 21 C 1.444606 5.754876 3.172519 8.786041 7.836158 22 C 3.782396 6.608855 5.352398 10.223982 9.465904 23 C 2.402903 6.448748 4.532210 9.565901 8.431910 24 C 4.182657 7.604384 5.535193 11.186400 10.402188 25 C 3.759322 7.777616 5.503228 11.036331 9.958654 26 C 5.384231 6.945746 6.044397 10.850648 10.634473 27 C 5.723970 5.696163 5.672247 9.589589 9.878262 28 C 3.520733 4.588222 4.217701 8.454278 8.225131 29 C 4.514386 4.381316 4.576077 8.304615 8.475381 30 H 4.889263 0.995523 4.777215 3.504968 3.910420 31 H 3.355682 3.740717 0.981848 6.351333 6.525469 32 H 7.641241 4.548302 6.995666 0.972826 2.703571 33 H 6.477059 4.750820 7.090999 3.282437 0.972383 34 H 5.951394 8.861348 7.116563 12.607766 11.952928 35 H 5.520196 9.313249 7.368110 12.602251 11.411457 36 H 7.696060 7.081420 7.320555 10.797236 11.421650 37 H 6.984800 5.568765 6.423784 9.154088 9.945274 38 H 2.091022 6.412620 3.553024 9.102166 8.003854 39 H 2.067685 5.886559 2.888420 9.144061 8.466555 40 H 4.693063 7.295857 6.397183 10.855613 10.015937 41 H 2.761353 6.760435 5.133550 9.555274 8.155274 42 H 4.078542 7.351877 4.936446 10.996674 10.409726 43 H 4.037463 8.233379 5.478346 11.399903 10.345037 44 H 2.616648 3.996700 3.686398 7.721013 7.287967 45 H 4.622978 3.495038 4.374273 7.376572 7.764295 11 12 13 14 15 11 O 0.000000 12 O 2.626795 0.000000 13 O 3.535057 3.002233 0.000000 14 O 9.363259 9.167559 6.705581 0.000000 15 O 7.768549 6.738091 5.269823 3.842699 0.000000 16 O 10.660602 10.028110 7.268610 4.541774 6.330296 17 O 2.686056 4.882461 4.075482 8.971134 8.517799 18 N 6.895089 8.507928 6.199127 7.193065 8.788307 19 N 3.378041 4.479983 2.354269 6.883836 6.549439 20 N 4.717074 6.562043 4.737539 7.826392 8.372994 21 C 4.524867 3.709709 2.449584 5.593309 3.259917 22 C 2.475544 3.028606 1.406540 7.458832 6.333138 23 C 3.595893 2.397376 1.438360 6.789165 4.575051 24 C 1.401660 2.421635 2.381644 7.996119 6.415464 25 C 2.399060 1.407479 2.366967 7.995179 5.720088 26 C 3.419592 5.227572 3.667504 7.894671 7.811534 27 C 5.647039 7.157433 4.867649 6.821556 7.876236 28 C 4.647047 5.365711 2.665888 5.718299 5.925977 29 C 5.676733 6.680551 4.025860 5.621334 6.647770 30 H 9.367910 9.065207 6.173401 3.403186 5.579219 31 H 7.833853 7.768327 5.647086 2.008689 2.944230 32 H 12.966462 12.241643 9.696996 4.536178 6.749370 33 H 11.527135 10.298078 8.009983 5.729430 6.188858 34 H 0.984476 3.483720 3.817738 9.475286 8.264389 35 H 2.011432 0.975743 3.492492 9.797208 7.554522 36 H 7.126707 8.961202 6.859367 8.171392 9.701985 37 H 7.707205 9.134156 6.622803 6.798500 8.794815 38 H 5.129399 3.961565 3.377486 5.930635 2.914813 39 H 4.237274 4.059421 2.843185 5.548044 3.693178 40 H 2.533153 3.090473 2.057618 8.381255 7.271575 41 H 4.337742 2.482571 2.038451 7.176015 4.641904 42 H 2.077770 3.346968 2.919490 7.486599 6.123155 43 H 2.906692 2.080417 3.300295 8.106026 5.566442 44 H 4.969846 5.142057 2.207547 5.134547 5.061251 45 H 6.667662 7.464396 4.649501 4.891624 6.481445 16 17 18 19 20 16 O 0.000000 17 O 10.027090 0.000000 18 N 8.247076 4.574276 0.000000 19 N 7.809091 2.288357 4.055629 0.000000 20 N 8.903677 2.288213 2.286452 2.385844 0.000000 21 C 7.408173 5.558902 7.157905 3.883447 6.011230 22 C 8.241668 2.691767 5.534632 1.482837 3.716562 23 C 7.856060 4.890989 7.251132 3.431996 5.766217 24 C 9.400677 2.886834 6.323145 2.537909 4.367814 25 C 9.332814 4.391453 7.590440 3.674532 5.782058 26 C 8.933694 1.237762 3.544178 1.425468 1.357070 27 C 7.851615 3.475927 1.359703 2.696435 1.326235 28 C 6.567100 3.529432 3.622970 1.359764 2.768713 29 C 6.536246 4.030336 2.416442 2.364975 2.426848 30 H 1.775320 8.571011 6.602253 6.370859 7.314889 31 H 5.995901 7.724388 6.711100 5.809239 6.891954 32 H 3.432013 12.551899 10.474389 10.302371 11.349194 33 H 2.674832 11.468551 10.489951 9.211623 10.764620 34 H 10.685053 1.796559 6.222729 3.052087 3.975018 35 H 10.696668 4.432383 8.432934 4.502366 6.347418 36 H 9.206382 4.630024 1.010185 4.597398 2.439373 37 H 7.672523 5.474120 1.007966 4.665629 3.203786 38 H 7.922738 6.487781 8.196900 4.946790 7.054395 39 H 7.853348 5.078782 6.573180 3.573619 5.436990 40 H 8.718759 2.638118 5.900397 2.091330 3.963162 41 H 7.819156 5.773566 8.140226 4.317051 6.694102 42 H 9.384565 2.990484 5.896687 2.578415 4.099544 43 H 9.890527 5.051821 8.153116 4.446989 6.405745 44 H 5.821458 4.359227 4.557734 2.071818 3.847539 45 H 5.720218 5.113919 2.709543 3.349899 3.408166 21 22 23 24 25 21 C 0.000000 22 C 3.293487 0.000000 23 C 1.528482 2.349250 0.000000 24 C 3.183326 1.552293 2.391337 0.000000 25 C 2.539482 2.410908 1.533344 1.542590 0.000000 26 C 5.108173 2.477254 4.646947 3.090598 4.524211 27 C 5.956266 4.175842 5.935957 5.016099 6.263626 28 C 3.849252 2.484612 3.764576 3.605644 4.452004 29 C 4.989043 3.734878 5.089781 4.752740 5.731518 30 H 6.287285 6.988168 6.829389 8.100461 8.219021 31 H 4.130672 6.265808 5.495489 6.488281 6.484300 32 H 9.027969 10.732502 9.908733 11.599229 11.370523 33 H 7.819128 9.246150 8.244828 10.250023 9.777426 34 H 5.061945 2.520267 4.188822 1.897062 3.211559 35 H 4.414471 3.114557 3.141508 2.346394 1.912702 36 H 7.912430 6.037844 7.918062 6.738377 8.105368 37 H 7.497798 6.137085 7.688600 7.024478 8.191923 38 H 1.095080 4.243873 2.164741 3.900818 2.927971 39 H 1.095867 3.253776 2.183793 2.906638 2.696884 40 H 4.246769 1.095876 3.067325 2.181448 2.963331 41 H 2.164125 3.151498 1.092579 3.308610 2.178644 42 H 3.080974 2.176696 2.833296 1.100380 2.185883 43 H 2.628186 3.360074 2.199072 2.200198 1.102055 44 H 3.210037 2.626430 3.218031 3.764949 4.235072 45 H 5.361559 4.612699 5.650817 5.649977 6.479496 26 27 28 29 30 26 C 0.000000 27 C 2.326089 0.000000 28 C 2.427158 2.374504 0.000000 29 C 2.794621 1.430548 1.361504 0.000000 30 H 7.427332 6.218507 5.060534 4.903601 0.000000 31 H 6.783067 6.132309 4.903741 5.048442 4.645034 32 H 11.434434 10.223587 9.032639 8.927237 4.248695 33 H 10.513520 9.876223 8.144973 8.475440 4.079018 34 H 2.730628 5.031693 4.397090 5.268545 9.329326 35 H 4.992848 7.104938 5.571781 6.820104 9.658634 36 H 3.794492 2.030701 4.402121 3.313305 7.585185 37 H 4.376355 2.066063 3.968936 2.629221 6.055631 38 H 6.127822 7.017807 4.940237 6.052850 6.934862 39 H 4.618446 5.423579 3.610858 4.612304 6.545672 40 H 2.706559 4.573989 3.151623 4.295219 7.566789 41 H 5.564313 6.825754 4.563014 5.896900 7.017427 42 H 3.011789 4.669568 3.482015 4.459209 7.962897 43 H 5.211561 6.875890 5.158126 6.364818 8.752794 44 H 3.376907 3.392684 1.081623 2.157565 4.419094 45 H 3.878070 2.213222 2.129814 1.083619 4.036602 31 32 33 34 35 31 H 0.000000 32 H 6.423449 0.000000 33 H 6.993610 3.596200 0.000000 34 H 8.019635 13.097727 11.758593 0.000000 35 H 8.349462 12.999162 11.114022 2.860434 0.000000 36 H 7.628301 11.458293 11.464731 6.359814 8.782798 37 H 6.590269 9.827717 10.042139 7.084831 9.139181 38 H 4.429684 9.240362 8.016868 5.792501 4.746730 39 H 3.855322 9.385931 8.527562 4.684058 4.578249 40 H 7.297541 11.417522 9.705349 2.440097 2.989524 41 H 6.052180 9.879192 7.883850 4.988357 3.390552 42 H 5.851576 11.369878 10.358824 2.361162 3.316187 43 H 6.435476 11.652286 10.238364 3.781943 2.508995 44 H 4.406283 8.268855 7.189094 4.915293 5.530537 45 H 4.663970 8.016271 7.829900 6.314599 7.696836 36 37 38 39 40 36 H 0.000000 37 H 1.733035 0.000000 38 H 8.949862 8.524741 0.000000 39 H 7.283597 6.974457 1.784447 0.000000 40 H 6.296735 6.532810 5.135410 4.311711 0.000000 41 H 8.829605 8.523017 2.425852 3.076990 3.624635 42 H 6.325854 6.599965 3.802286 2.439975 3.021947 43 H 8.664474 8.760158 2.678254 2.623522 4.001273 44 H 5.400225 4.756372 4.270032 3.232769 3.359558 45 H 3.705714 2.505355 6.373710 5.052224 5.203896 41 42 43 44 45 41 H 0.000000 42 H 3.880169 0.000000 43 H 2.772376 2.416941 0.000000 44 H 3.874054 3.736673 4.935528 0.000000 45 H 6.376071 5.321201 7.071495 2.514723 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.046075 0.301590 0.784736 2 15 0 -0.981804 -1.697591 1.211351 3 15 0 -5.279671 0.338120 -1.141421 4 8 0 -2.027018 -0.833751 0.261600 5 8 0 -4.445211 -0.237492 0.120051 6 8 0 0.265926 -1.642891 0.219789 7 8 0 -2.685387 1.610928 -0.022921 8 8 0 -0.559533 -0.660435 2.363070 9 8 0 -6.557771 1.030847 -0.488658 10 8 0 -5.836905 -0.997750 -1.823139 11 8 0 5.786150 -1.098585 -0.291103 12 8 0 4.531227 -3.127183 -1.391110 13 8 0 2.401623 -1.012640 -1.308069 14 8 0 -3.095359 0.420626 2.254761 15 8 0 -1.495771 -3.015109 1.619639 16 8 0 -4.473279 1.245324 -1.993642 17 8 0 5.413185 1.560794 -0.350220 18 7 0 2.413463 4.813956 0.808486 19 7 0 3.186870 1.049900 -0.488376 20 7 0 3.926887 3.207368 0.211593 21 6 0 1.508069 -2.282976 0.586203 22 6 0 3.567775 -0.279547 -1.023435 23 6 0 2.411922 -2.289724 -0.646380 24 6 0 4.409023 -1.126940 -0.031547 25 6 0 3.878389 -2.553194 -0.284161 26 6 0 4.249585 1.954969 -0.199504 27 6 0 2.655043 3.557022 0.349631 28 6 0 1.886310 1.427417 -0.365982 29 6 0 1.563043 2.678307 0.063515 30 1 0 -3.138925 1.680292 -0.906413 31 1 0 -1.344579 -0.351760 2.865513 32 1 0 -7.081766 0.450726 0.090375 33 1 0 -5.482199 -1.123115 -2.719798 34 1 0 5.994945 -0.138939 -0.359489 35 1 0 5.430786 -2.749267 -1.384182 36 1 0 3.203175 5.440334 0.875402 37 1 0 1.489092 5.212806 0.758961 38 1 0 1.318438 -3.308714 0.919524 39 1 0 1.954861 -1.715522 1.410398 40 1 0 4.139053 -0.111868 -1.943473 41 1 0 2.051042 -3.019605 -1.374918 42 1 0 4.181786 -0.808185 0.996847 43 1 0 3.976251 -3.185594 0.613067 44 1 0 1.153839 0.672043 -0.616593 45 1 0 0.526944 2.972562 0.182436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2166578 0.0708741 0.0607394 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3782.1977763388 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29188266 A.U. after 12 cycles Convg = 0.6292D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002585629 RMS 0.000515501 Step number 37 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 4.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00414 0.00564 0.00626 0.00838 Eigenvalues --- 0.01071 0.01214 0.01673 0.01795 0.02337 Eigenvalues --- 0.02577 0.02603 0.02650 0.02880 0.02893 Eigenvalues --- 0.03236 0.03366 0.03689 0.03840 0.04308 Eigenvalues --- 0.04450 0.05045 0.05183 0.05293 0.05311 Eigenvalues --- 0.05414 0.05515 0.05541 0.05702 0.05901 Eigenvalues --- 0.06037 0.06157 0.06369 0.06499 0.06762 Eigenvalues --- 0.07303 0.07713 0.08141 0.08889 0.11733 Eigenvalues --- 0.11830 0.13281 0.13853 0.14198 0.14300 Eigenvalues --- 0.14570 0.14779 0.14967 0.15134 0.15403 Eigenvalues --- 0.15874 0.15968 0.15989 0.15999 0.16009 Eigenvalues --- 0.16017 0.16051 0.16248 0.16780 0.16877 Eigenvalues --- 0.17211 0.17716 0.18670 0.19268 0.19817 Eigenvalues --- 0.20916 0.21519 0.21741 0.21993 0.22258 Eigenvalues --- 0.22471 0.22661 0.22885 0.23332 0.24538 Eigenvalues --- 0.24686 0.24968 0.25047 0.25925 0.26887 Eigenvalues --- 0.27399 0.28630 0.30040 0.31346 0.33773 Eigenvalues --- 0.33982 0.34267 0.34298 0.34385 0.34585 Eigenvalues --- 0.37606 0.39221 0.39967 0.41766 0.44152 Eigenvalues --- 0.46205 0.47823 0.48844 0.49651 0.51193 Eigenvalues --- 0.51844 0.53069 0.54503 0.56903 0.58840 Eigenvalues --- 0.59978 0.61066 0.61669 0.63860 0.67784 Eigenvalues --- 0.71565 0.72764 0.76994 0.77175 0.77522 Eigenvalues --- 0.80638 0.83677 0.89175 0.92300 0.93938 Eigenvalues --- 0.95450 0.97054 0.98391 0.99825 1.00100 Eigenvalues --- 1.00375 1.01736 1.22376 1.342521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.362 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24453 -0.47771 0.05386 -0.23819 0.24344 DIIS coeff's: 0.19797 -0.66610 0.64220 Cosine: 0.497 > 0.490 Length: 1.292 GDIIS step was calculated using 8 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.04202978 RMS(Int)= 0.00073216 Iteration 2 RMS(Cart)= 0.00340862 RMS(Int)= 0.00003155 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00003149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04776 0.00073 0.00245 -0.00158 0.00087 3.04863 R2 3.09938 0.00130 0.00270 -0.00166 0.00104 3.10042 R3 2.98599 0.00178 0.00350 0.00235 0.00585 2.99184 R4 2.78859 0.00016 -0.00131 0.00050 -0.00082 2.78778 R5 3.12846 0.00186 -0.00175 0.00204 0.00029 3.12876 R6 3.01352 0.00094 0.00092 0.00041 0.00133 3.01485 R7 3.03562 -0.00177 -0.00019 -0.00053 -0.00072 3.03490 R8 2.78163 0.00008 -0.00024 0.00019 -0.00005 2.78158 R9 3.05819 0.00259 0.00135 0.00481 0.00616 3.06435 R10 3.01144 -0.00055 -0.00141 0.00168 0.00027 3.01171 R11 3.02344 -0.00059 0.00047 0.00013 0.00060 3.02404 R12 2.80264 0.00019 0.00010 -0.00075 -0.00065 2.80199 R13 2.72991 0.00061 0.00077 0.00017 0.00094 2.73085 R14 1.88127 0.00065 0.00001 -0.00123 -0.00122 1.88005 R15 1.85542 0.00090 -0.00176 0.00239 0.00063 1.85605 R16 1.83837 0.00034 0.00011 0.00044 0.00055 1.83892 R17 1.83754 0.00037 0.00024 0.00042 0.00066 1.83820 R18 2.64875 0.00105 -0.00022 0.00174 0.00153 2.65028 R19 1.86039 0.00135 0.00114 0.00129 0.00243 1.86282 R20 2.65975 0.00080 0.00201 0.00242 0.00443 2.66418 R21 1.84389 0.00074 0.00036 0.00202 0.00238 1.84627 R22 2.65798 0.00099 0.00155 0.00172 0.00328 2.66126 R23 2.71811 0.00008 0.00022 -0.00037 -0.00017 2.71794 R24 2.33903 0.00159 0.00101 0.00036 0.00138 2.34041 R25 2.56947 -0.00023 0.00009 -0.00043 -0.00034 2.56912 R26 1.90897 0.00003 0.00000 -0.00005 -0.00005 1.90893 R27 1.90478 -0.00003 -0.00009 -0.00011 -0.00020 1.90458 R28 2.80216 0.00140 -0.00292 0.00166 -0.00127 2.80089 R29 2.69374 -0.00068 -0.00105 0.00014 -0.00093 2.69281 R30 2.56958 0.00057 0.00072 0.00067 0.00136 2.57094 R31 2.56449 -0.00052 0.00022 -0.00072 -0.00050 2.56399 R32 2.50622 0.00004 -0.00042 -0.00011 -0.00051 2.50571 R33 2.88841 0.00028 -0.00096 0.00046 -0.00050 2.88791 R34 2.06940 0.00005 0.00045 0.00005 0.00050 2.06990 R35 2.07089 0.00004 -0.00033 -0.00010 -0.00043 2.07046 R36 2.93341 0.00098 -0.00116 0.00232 0.00117 2.93458 R37 2.07091 -0.00018 -0.00070 -0.00053 -0.00123 2.06968 R38 2.89760 -0.00060 -0.00129 -0.00197 -0.00327 2.89433 R39 2.06467 0.00022 -0.00011 0.00087 0.00076 2.06544 R40 2.91507 0.00018 -0.00207 0.00141 -0.00066 2.91441 R41 2.07942 0.00011 0.00105 -0.00016 0.00089 2.08030 R42 2.08258 -0.00009 -0.00051 -0.00010 -0.00061 2.08197 R43 2.70334 0.00015 0.00064 0.00053 0.00120 2.70454 R44 2.57287 -0.00025 -0.00058 -0.00028 -0.00086 2.57201 R45 2.04397 0.00035 0.00070 0.00112 0.00182 2.04579 R46 2.04774 -0.00012 -0.00049 -0.00014 -0.00064 2.04711 A1 1.74790 -0.00036 -0.00300 0.00413 0.00120 1.74911 A2 1.84761 0.00039 -0.00271 -0.00056 -0.00318 1.84444 A3 1.98342 0.00019 0.00302 -0.00177 0.00129 1.98471 A4 1.83376 0.00101 -0.00267 0.00672 0.00410 1.83786 A5 1.98421 -0.00061 -0.00306 -0.00130 -0.00440 1.97981 A6 2.03752 -0.00051 0.00652 -0.00536 0.00117 2.03870 A7 1.69046 0.00063 0.00572 0.00051 0.00622 1.69668 A8 1.81356 0.00119 0.00020 0.00189 0.00205 1.81561 A9 1.98856 -0.00082 -0.00395 -0.00115 -0.00507 1.98350 A10 1.79054 -0.00053 -0.00361 0.00188 -0.00171 1.78883 A11 2.06732 -0.00017 0.00120 -0.00170 -0.00047 2.06685 A12 2.06101 -0.00002 0.00110 -0.00072 0.00038 2.06139 A13 1.82231 -0.00006 -0.00263 -0.00032 -0.00295 1.81936 A14 1.78722 -0.00017 -0.00109 -0.00093 -0.00205 1.78517 A15 1.96614 0.00035 0.00211 0.00106 0.00317 1.96931 A16 1.83191 0.00002 0.00449 -0.00279 0.00169 1.83359 A17 1.98838 0.00040 0.00064 0.00176 0.00239 1.99077 A18 2.04347 -0.00055 -0.00350 0.00071 -0.00279 2.04068 A19 2.18972 0.00028 0.00148 -0.00004 0.00143 2.19115 A20 2.26382 -0.00079 -0.00848 -0.00813 -0.01661 2.24720 A21 2.09423 -0.00073 -0.00153 -0.00150 -0.00302 2.09121 A22 1.99036 0.00011 -0.00290 -0.00317 -0.00607 1.98429 A23 1.93873 -0.00003 0.00935 -0.00514 0.00421 1.94295 A24 2.00048 0.00029 0.00054 -0.00057 -0.00004 2.00045 A25 1.95358 0.00012 0.00099 -0.00044 0.00055 1.95414 A26 1.81415 0.00123 0.00189 0.00402 0.00590 1.82005 A27 1.83805 -0.00092 -0.00458 -0.00093 -0.00551 1.83254 A28 1.94307 0.00011 -0.00184 -0.00056 -0.00233 1.94074 A29 2.04503 0.00005 0.00056 0.00011 0.00065 2.04568 A30 2.10848 0.00003 0.00044 0.00070 0.00112 2.10960 A31 2.06555 -0.00007 0.00054 -0.00033 0.00020 2.06574 A32 2.03853 -0.00019 -0.00201 -0.00181 -0.00358 2.03495 A33 2.12596 0.00066 0.00207 0.00203 0.00433 2.13029 A34 2.11594 -0.00048 0.00034 -0.00055 -0.00007 2.11587 A35 2.09772 -0.00008 -0.00084 -0.00041 -0.00125 2.09647 A36 1.88166 0.00068 -0.00349 0.00036 -0.00312 1.87854 A37 1.92126 -0.00063 -0.00035 -0.00207 -0.00241 1.91886 A38 1.88798 0.00002 0.00291 -0.00071 0.00220 1.89018 A39 1.92167 -0.00000 -0.00083 0.00181 0.00099 1.92266 A40 1.94732 -0.00011 0.00125 0.00047 0.00171 1.94903 A41 1.90361 0.00003 0.00051 0.00005 0.00054 1.90415 A42 1.90428 0.00037 0.00036 0.00024 0.00058 1.90485 A43 1.86931 -0.00026 -0.00038 0.00075 0.00043 1.86974 A44 1.91990 -0.00031 0.00130 -0.00014 0.00115 1.92106 A45 1.98021 0.00018 -0.00106 0.00222 0.00113 1.98134 A46 1.87514 -0.00035 -0.00153 -0.00329 -0.00482 1.87032 A47 1.91503 0.00036 0.00141 0.00022 0.00162 1.91664 A48 1.94209 -0.00036 -0.00195 -0.00372 -0.00568 1.93641 A49 1.84220 0.00002 0.00068 0.00106 0.00175 1.84395 A50 1.85878 0.00028 0.00166 0.00184 0.00347 1.86225 A51 1.95607 0.00020 0.00202 0.00299 0.00500 1.96107 A52 1.92340 -0.00016 -0.00416 -0.00269 -0.00686 1.91655 A53 1.93759 0.00003 0.00196 0.00059 0.00256 1.94015 A54 1.98568 0.00079 -0.00120 0.00355 0.00230 1.98799 A55 1.90323 -0.00014 0.00505 -0.00262 0.00242 1.90565 A56 1.94991 -0.00018 0.00060 -0.00058 0.00003 1.94994 A57 1.78612 -0.00027 -0.00232 -0.00175 -0.00401 1.78211 A58 1.90406 -0.00011 -0.00054 0.00063 0.00009 1.90415 A59 1.92820 -0.00010 -0.00187 0.00067 -0.00121 1.92699 A60 1.90487 -0.00007 0.00167 -0.00183 -0.00015 1.90471 A61 1.92442 -0.00042 -0.00431 -0.00138 -0.00569 1.91873 A62 1.94453 0.00014 -0.00091 0.00031 -0.00060 1.94393 A63 1.78115 0.00067 -0.00027 0.00196 0.00171 1.78285 A64 1.95611 -0.00015 0.00158 0.00057 0.00214 1.95825 A65 1.94625 -0.00015 0.00219 0.00040 0.00259 1.94884 A66 2.06460 -0.00054 0.00014 -0.00262 -0.00244 2.06216 A67 2.15835 -0.00009 -0.00076 0.00156 0.00084 2.15919 A68 2.06016 0.00063 0.00062 0.00103 0.00163 2.06179 A69 2.03670 0.00021 0.00033 0.00066 0.00097 2.03767 A70 2.09404 0.00001 -0.00055 -0.00046 -0.00102 2.09302 A71 2.15229 -0.00023 0.00021 -0.00023 0.00001 2.15230 A72 2.10664 0.00008 -0.00088 -0.00043 -0.00134 2.10530 A73 2.01857 0.00010 0.00232 -0.00088 0.00147 2.02004 A74 2.15788 -0.00018 -0.00144 0.00137 -0.00004 2.15784 A75 2.03331 0.00007 0.00048 0.00061 0.00109 2.03440 A76 2.14257 -0.00014 0.00041 -0.00226 -0.00185 2.14072 A77 2.10729 0.00007 -0.00089 0.00167 0.00078 2.10807 D1 -2.23997 0.00103 -0.11355 0.05912 -0.05449 -2.29447 D2 2.14101 -0.00004 -0.10901 0.05054 -0.05843 2.08258 D3 -0.11779 0.00017 -0.11771 0.05931 -0.05837 -0.17616 D4 -1.85288 -0.00001 0.00197 0.01438 0.01637 -1.83651 D5 0.06027 0.00057 -0.00256 0.01715 0.01455 0.07482 D6 2.30870 0.00027 0.00163 0.01453 0.01618 2.32488 D7 1.49984 -0.00024 0.10797 -0.04782 0.06013 1.55997 D8 -0.34036 -0.00035 0.11304 -0.05465 0.05844 -0.28192 D9 -2.55654 -0.00002 0.11476 -0.05469 0.06003 -2.49651 D10 -2.41170 -0.00022 0.08888 -0.03862 0.05029 -2.36141 D11 -0.58206 -0.00036 0.08685 -0.03614 0.05070 -0.53137 D12 1.68402 -0.00003 0.08568 -0.03638 0.04929 1.73331 D13 -3.13958 0.00038 -0.02469 -0.00758 -0.03219 3.11141 D14 1.29428 -0.00093 -0.02558 -0.01005 -0.03566 1.25862 D15 -1.01029 -0.00027 -0.02474 -0.00946 -0.03423 -1.04453 D16 1.03584 -0.00077 0.02485 -0.03243 -0.00760 1.02824 D17 2.78897 0.00006 0.02987 -0.03082 -0.00091 2.78805 D18 -1.18590 -0.00068 0.02918 -0.03200 -0.00284 -1.18873 D19 -1.86534 -0.00075 -0.10345 0.02087 -0.08258 -1.94792 D20 2.51138 -0.00069 -0.10706 0.02431 -0.08275 2.42863 D21 0.30100 -0.00009 -0.10323 0.02346 -0.07976 0.22124 D22 -0.96412 0.00037 -0.00383 0.00577 0.00192 -0.96220 D23 0.90944 0.00017 -0.00447 0.00365 -0.00079 0.90865 D24 -3.11611 -0.00026 -0.00500 0.00362 -0.00139 -3.11750 D25 -2.03378 0.00059 -0.05119 0.03414 -0.01706 -2.05084 D26 2.35023 0.00071 -0.04941 0.03573 -0.01366 2.33656 D27 0.12575 0.00057 -0.05147 0.03522 -0.01626 0.10949 D28 2.96013 0.00018 0.03208 0.00862 0.04069 3.00081 D29 0.86361 0.00014 0.03536 0.00741 0.04278 0.90639 D30 -1.21482 0.00045 0.03322 0.00898 0.04220 -1.17263 D31 0.89049 0.00025 -0.02279 -0.01122 -0.03402 0.85647 D32 2.87178 0.00027 -0.02313 -0.01301 -0.03613 2.83565 D33 -1.27499 -0.00008 -0.02160 -0.01436 -0.03596 -1.31095 D34 2.50048 0.00017 0.04532 -0.02205 0.02328 2.52377 D35 0.55743 -0.00038 0.04698 -0.02269 0.02428 0.58171 D36 -1.61334 0.00002 0.04790 -0.02241 0.02549 -1.58785 D37 -2.19274 -0.00021 -0.01306 -0.00488 -0.01793 -2.21068 D38 -0.04273 0.00006 -0.01437 -0.00158 -0.01595 -0.05868 D39 2.03760 0.00017 -0.01216 -0.00095 -0.01311 2.02449 D40 1.79480 0.00026 0.01082 0.00467 0.01550 1.81029 D41 -0.33102 0.00021 0.00905 0.00249 0.01156 -0.31946 D42 -2.39186 0.00004 0.00568 0.00043 0.00612 -2.38574 D43 0.16164 -0.00003 -0.00219 -0.00057 -0.00276 0.15888 D44 -2.99799 -0.00000 -0.00278 -0.00226 -0.00504 -3.00303 D45 2.92002 -0.00002 0.00223 0.00072 0.00296 2.92297 D46 -0.23962 0.00000 0.00164 -0.00097 0.00068 -0.23894 D47 -3.09387 0.00083 0.02849 -0.00030 0.02821 -3.06566 D48 1.10688 0.00080 0.02940 -0.00284 0.02654 1.13341 D49 -1.01299 0.00047 0.02937 -0.00221 0.02715 -0.98584 D50 -0.03099 0.00075 0.04346 -0.00501 0.03848 0.00750 D51 -2.11343 0.00071 0.04437 -0.00755 0.03681 -2.07662 D52 2.04989 0.00038 0.04435 -0.00692 0.03743 2.08732 D53 -0.05802 -0.00016 -0.00142 -0.00365 -0.00504 -0.06306 D54 3.07084 0.00026 0.00429 -0.00663 -0.00231 3.06853 D55 -3.12138 -0.00012 -0.01636 0.00090 -0.01544 -3.13682 D56 0.00748 0.00029 -0.01065 -0.00208 -0.01271 -0.00523 D57 -3.08243 -0.00009 -0.00712 0.00637 -0.00071 -3.08314 D58 0.07305 -0.00014 -0.01305 0.00186 -0.01114 0.06190 D59 -0.02302 -0.00017 0.00850 0.00140 0.00989 -0.01313 D60 3.13246 -0.00022 0.00256 -0.00311 -0.00054 3.13192 D61 3.14120 0.00019 0.01133 -0.00257 0.00880 -3.13318 D62 0.01308 -0.00024 0.00532 0.00061 0.00594 0.01902 D63 3.10408 0.00011 0.00129 -0.00025 0.00102 3.10510 D64 -0.01881 0.00008 0.00190 0.00150 0.00340 -0.01541 D65 0.78559 0.00052 0.03490 0.01413 0.04904 0.83462 D66 2.84379 0.00044 0.03577 0.01495 0.05073 2.89452 D67 -1.27228 0.00050 0.03668 0.01588 0.05255 -1.21973 D68 2.88184 0.00018 0.03191 0.01289 0.04480 2.92664 D69 -1.34314 0.00010 0.03278 0.01371 0.04649 -1.29665 D70 0.82398 0.00015 0.03369 0.01464 0.04831 0.87229 D71 -1.28507 0.00014 0.03280 0.01450 0.04731 -1.23776 D72 0.77314 0.00006 0.03367 0.01532 0.04900 0.82214 D73 2.94025 0.00011 0.03458 0.01625 0.05083 2.99108 D74 2.44178 -0.00040 0.01762 -0.00316 0.01445 2.45623 D75 0.39145 -0.00043 0.01360 -0.00066 0.01293 0.40438 D76 -1.65136 -0.00013 0.01709 -0.00082 0.01626 -1.63509 D77 -1.73907 -0.00001 0.01716 -0.00099 0.01616 -1.72291 D78 2.49379 -0.00004 0.01313 0.00151 0.01464 2.50843 D79 0.45098 0.00026 0.01662 0.00135 0.01797 0.46895 D80 0.35831 -0.00008 0.01548 -0.00357 0.01191 0.37023 D81 -1.69202 -0.00011 0.01146 -0.00106 0.01039 -1.68163 D82 2.54836 0.00019 0.01495 -0.00122 0.01373 2.56209 D83 -1.47804 -0.00003 0.00496 -0.00054 0.00443 -1.47362 D84 0.55832 -0.00020 0.00062 -0.00189 -0.00125 0.55706 D85 2.64260 -0.00006 0.00383 -0.00000 0.00383 2.64643 D86 2.68838 0.00027 0.00576 0.00161 0.00737 2.69575 D87 -1.55844 0.00011 0.00142 0.00026 0.00169 -1.55675 D88 0.52584 0.00025 0.00463 0.00215 0.00678 0.53262 D89 0.52920 0.00032 0.00825 0.00250 0.01075 0.53994 D90 2.56556 0.00015 0.00391 0.00114 0.00506 2.57062 D91 -1.63334 0.00030 0.00712 0.00303 0.01015 -1.62319 D92 -0.64966 -0.00031 -0.00781 -0.00186 -0.00968 -0.65935 D93 -2.67184 -0.00041 -0.00779 -0.00020 -0.00802 -2.67986 D94 1.52012 -0.00054 -0.01056 -0.00219 -0.01275 1.50737 D95 1.45867 0.00039 -0.00814 0.00009 -0.00805 1.45062 D96 -0.56350 0.00029 -0.00812 0.00175 -0.00639 -0.56989 D97 -2.65473 0.00016 -0.01089 -0.00023 -0.01112 -2.66585 D98 -2.79909 0.00007 -0.01074 0.00019 -0.01055 -2.80963 D99 1.46192 -0.00002 -0.01072 0.00185 -0.00888 1.45304 D100 -0.62930 -0.00016 -0.01349 -0.00014 -0.01362 -0.64292 D101 -3.11887 0.00002 -0.00352 -0.00036 -0.00388 -3.12276 D102 0.01593 0.00003 -0.00107 0.00392 0.00285 0.01878 D103 0.00343 0.00005 -0.00415 -0.00215 -0.00631 -0.00288 D104 3.13823 0.00006 -0.00170 0.00213 0.00042 3.13865 D105 0.01737 0.00000 -0.00120 0.00064 -0.00057 0.01680 D106 -3.11758 -0.00001 -0.00359 -0.00354 -0.00716 -3.12474 D107 -3.13926 0.00006 0.00518 0.00550 0.01073 -3.12854 D108 0.00898 0.00005 0.00279 0.00133 0.00414 0.01311 Item Value Threshold Converged? Maximum Force 0.002586 0.002500 NO RMS Force 0.000516 0.001667 YES Maximum Displacement 0.195919 0.010000 NO RMS Displacement 0.042923 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906775 0.000000 3 P 2.941470 5.313484 0.000000 4 O 1.613266 1.655666 3.718758 0.000000 5 O 1.640671 3.939647 1.621583 2.496667 0.000000 6 O 3.871314 1.595389 6.026782 2.439212 4.929847 7 O 1.583215 3.895030 3.086524 2.547478 2.563071 8 O 3.085627 1.606000 5.948939 2.570877 4.510625 9 O 3.837285 6.466047 1.593728 4.965321 2.537924 10 O 4.005372 5.743542 1.600254 4.282537 2.508872 11 O 8.998238 6.971883 11.181370 7.877402 10.299747 12 O 8.569614 6.263238 10.381808 7.148750 9.564220 13 O 5.949412 4.277200 7.775263 4.726365 7.046950 14 O 1.475229 3.177960 4.035901 2.587149 2.606395 15 O 3.775053 1.471951 5.810644 2.619695 4.377385 16 O 3.238375 5.580284 1.482750 3.927642 2.587298 17 O 8.655569 7.403174 10.795529 7.928646 10.077947 18 N 7.170563 7.448539 9.175149 7.355029 8.634017 19 N 6.418580 5.319214 8.527487 5.678209 7.803726 20 N 7.634871 7.093554 9.770567 7.321698 9.122221 21 C 5.220338 2.631800 7.467660 3.840129 6.329844 22 C 6.868975 5.282965 8.856765 5.815790 8.116967 23 C 6.183467 3.914865 8.125311 4.769360 7.215171 24 C 7.624177 5.574864 9.850844 6.487466 8.922568 25 C 7.545973 5.159375 9.624809 6.189453 8.667031 26 C 7.579791 6.599194 9.724952 6.985007 9.024637 27 C 6.646107 6.530765 8.738667 6.555315 8.128942 28 C 5.199660 4.562534 7.308333 4.655832 6.607005 29 C 5.281308 5.250965 7.375896 5.150406 6.742890 30 H 2.182232 4.537154 2.501311 3.010502 2.530107 31 H 2.760223 2.165884 5.653649 2.736822 4.148827 32 H 4.136344 6.595830 2.186086 5.218655 2.722784 33 H 4.460644 5.972495 2.161349 4.507560 3.158530 34 H 9.122048 7.343319 11.300928 8.128099 10.477653 35 H 9.247903 7.002556 11.133236 7.893930 10.322066 36 H 8.180190 8.379248 10.161014 8.340603 9.642573 37 H 6.771212 7.438508 8.624295 7.159676 8.168585 38 H 5.672306 2.835679 7.842452 4.229758 6.630265 39 H 5.379430 2.924088 7.898437 4.223704 6.678584 40 H 7.679437 6.235079 9.443198 6.631990 8.847718 41 H 6.416604 4.187196 8.037304 4.894924 7.230429 42 H 7.307732 5.254610 9.758026 6.290629 8.709659 43 H 7.833478 5.216972 10.050802 6.471413 8.961346 44 H 4.421774 3.682178 6.470390 3.692713 5.744497 45 H 4.555111 5.071720 6.575121 4.717473 5.990836 6 7 8 9 10 6 O 0.000000 7 O 4.347363 0.000000 8 O 2.496587 3.878346 0.000000 9 O 7.370358 4.000048 6.877800 0.000000 10 O 6.402612 4.421101 6.711546 2.534929 0.000000 11 O 5.602453 8.832804 6.871859 12.543207 11.675563 12 O 4.790905 8.643082 6.765670 11.868843 10.526091 13 O 2.714383 5.764436 4.680653 9.218844 8.192001 14 O 4.437850 2.605694 2.756338 4.499149 5.113657 15 O 2.635777 5.048080 2.640728 6.872787 5.928599 16 O 5.956172 2.636973 6.117833 2.581776 2.628319 17 O 6.165075 8.078414 6.951047 12.021898 11.593873 18 N 6.941559 6.153711 6.467469 9.927468 10.466300 19 N 4.108663 5.874701 4.997746 9.778346 9.320325 20 N 6.179883 6.825128 6.343069 10.801603 10.822455 21 C 1.445106 5.681052 3.147334 8.796916 7.791990 22 C 3.821685 6.533736 5.322059 10.234250 9.414667 23 C 2.400348 6.358060 4.499815 9.566583 8.376198 24 C 4.215527 7.536882 5.513359 11.201135 10.353853 25 C 3.765844 7.695505 5.481763 11.040729 9.902653 26 C 5.471205 6.929018 6.066724 10.898041 10.611268 27 C 5.828875 5.735154 5.702192 9.673100 9.895995 28 C 3.593483 4.552779 4.175737 8.497086 8.215441 29 C 4.604462 4.400043 4.561789 8.377801 8.493927 30 H 4.877710 0.994878 4.755671 3.517091 3.844228 31 H 3.356375 3.716689 0.982180 6.386697 6.512206 32 H 7.648878 4.612276 7.035303 0.973117 2.705712 33 H 6.399161 4.675336 7.043454 3.280594 0.972731 34 H 5.994400 8.802902 7.106826 12.625358 11.902057 35 H 5.528226 9.228699 7.344835 12.604968 11.353907 36 H 7.809692 7.154350 7.379006 10.900058 11.451791 37 H 7.088482 5.657136 6.455462 9.263727 9.991641 38 H 2.089949 6.366564 3.545388 9.146669 8.002962 39 H 2.069545 5.785301 2.839563 9.127206 8.398118 40 H 4.721588 7.213404 6.363336 10.856700 9.954191 41 H 2.727392 6.653070 5.094808 9.539556 8.086071 42 H 4.116091 7.295724 4.916658 11.016236 10.365105 43 H 4.045712 8.167516 5.474796 11.416034 10.299157 44 H 2.662213 3.923396 3.597407 7.745370 7.269678 45 H 4.708859 3.542424 4.344825 7.465359 7.806311 11 12 13 14 15 11 O 0.000000 12 O 2.627795 0.000000 13 O 3.543732 3.001104 0.000000 14 O 9.344068 9.146392 6.664549 0.000000 15 O 7.779925 6.758530 5.295168 3.866376 0.000000 16 O 10.637473 9.991266 7.233027 4.505115 6.375371 17 O 2.685680 4.857888 4.069698 8.986819 8.570690 18 N 6.881233 8.497222 6.201795 7.239884 8.870146 19 N 3.373105 4.468885 2.355593 6.872679 6.594321 20 N 4.708538 6.547248 4.738049 7.859377 8.446027 21 C 4.528817 3.714757 2.444530 5.578194 3.271801 22 C 2.478588 3.015896 1.408276 7.432547 6.360797 23 C 3.599380 2.397676 1.438272 6.765963 4.597032 24 C 1.402468 2.418425 2.383891 7.976954 6.428363 25 C 2.401467 1.409825 2.367067 7.977902 5.732017 26 C 3.415446 5.211234 3.666086 7.909103 7.870547 27 C 5.634049 7.146333 4.870416 6.849461 7.948398 28 C 4.635985 5.359639 2.671907 5.687647 5.963247 29 C 5.661409 6.672971 4.030840 5.614241 6.701506 30 H 9.354372 9.018236 6.130641 3.390298 5.604283 31 H 7.807848 7.746239 5.599099 2.009620 2.948702 32 H 12.988289 12.238189 9.693948 4.598036 6.807551 33 H 11.461597 10.215062 7.933166 5.716420 6.223634 34 H 0.985763 3.470169 3.816977 9.462335 8.285346 35 H 2.011535 0.977002 3.504127 9.778177 7.570577 36 H 7.116425 8.948889 6.860906 8.226485 9.787958 37 H 7.692925 9.124439 6.624988 6.834148 8.869919 38 H 5.105790 3.956741 3.378799 5.943344 2.942951 39 H 4.251646 4.084671 2.816853 5.500494 3.684507 40 H 2.540626 3.067818 2.059435 8.350305 7.298145 41 H 4.345915 2.487532 2.041235 7.146101 4.663420 42 H 2.078858 3.346537 2.914149 7.467737 6.123459 43 H 2.904835 2.081788 3.301679 8.104755 5.572767 44 H 4.961930 5.142436 2.218088 5.069792 5.078606 45 H 6.651127 7.460738 4.657159 4.873988 6.533378 16 17 18 19 20 16 O 0.000000 17 O 10.007098 0.000000 18 N 8.281681 4.575369 0.000000 19 N 7.796966 2.286873 4.055504 0.000000 20 N 8.908672 2.289126 2.286756 2.386355 0.000000 21 C 7.385612 5.588318 7.194595 3.900474 6.049524 22 C 8.215600 2.684086 5.533484 1.482166 3.714109 23 C 7.828569 4.896354 7.267710 3.439457 5.780908 24 C 9.376002 2.902914 6.324757 2.538819 4.376588 25 C 9.304120 4.397716 7.598328 3.676355 5.791775 26 C 8.923300 1.238490 3.543538 1.424975 1.356805 27 C 7.873095 3.475872 1.359522 2.696382 1.325967 28 C 6.572490 3.529307 3.622998 1.360483 2.770300 29 C 6.563554 4.029432 2.416125 2.364301 2.427183 30 H 1.713712 8.586008 6.702361 6.381242 7.369661 31 H 5.959842 7.741434 6.746418 5.789860 6.921958 32 H 3.433587 12.601814 10.592730 10.343874 11.432673 33 H 2.671356 11.404982 10.502098 9.163815 10.737059 34 H 10.657349 1.791711 6.207033 3.042569 3.962808 35 H 10.671273 4.409935 8.422462 4.497696 6.333811 36 H 9.233003 4.633143 1.010161 4.598204 2.440529 37 H 7.715882 5.475497 1.007861 4.665158 3.204415 38 H 7.937699 6.498146 8.229173 4.954567 7.080910 39 H 7.791244 5.110558 6.575020 3.563301 5.456319 40 H 8.687696 2.606380 5.891446 2.086697 3.945949 41 H 7.784633 5.770710 8.154633 4.323317 6.703206 42 H 9.359054 3.040198 5.909182 2.584615 4.130078 43 H 9.870413 5.074936 8.175855 4.457047 6.432071 44 H 5.822382 4.360211 4.558190 2.074170 3.850106 45 H 5.770492 5.112675 2.707020 3.349605 3.407399 21 22 23 24 25 21 C 0.000000 22 C 3.296830 0.000000 23 C 1.528218 2.348731 0.000000 24 C 3.186320 1.552912 2.391369 0.000000 25 C 2.542091 2.407223 1.531611 1.542240 0.000000 26 C 5.139625 2.473531 4.657581 3.101758 4.532217 27 C 5.988174 4.174868 5.950439 5.016681 6.269519 28 C 3.851430 2.487616 3.769973 3.594867 4.447310 29 C 5.002541 3.735714 5.099326 4.743401 5.729717 30 H 6.259652 6.969242 6.791236 8.084501 8.186944 31 H 4.108991 6.232099 5.466501 6.462090 6.463001 32 H 9.044404 10.748378 9.913606 11.620557 11.380405 33 H 7.763808 9.177616 8.176077 10.185106 9.706525 34 H 5.071031 2.515198 4.188679 1.902820 3.212640 35 H 4.418237 3.113623 3.145845 2.344279 1.911804 36 H 7.954189 6.036745 7.935456 6.745299 8.116382 37 H 7.526278 6.136443 7.702370 7.022372 8.196448 38 H 1.095345 4.237674 2.165424 3.879289 2.909842 39 H 1.095638 3.242455 2.184606 2.916448 2.721670 40 H 4.245698 1.095225 3.061808 2.182698 2.954870 41 H 2.159217 3.151967 1.092983 3.311205 2.179250 42 H 3.078549 2.177650 2.828266 1.100849 2.185050 43 H 2.636526 3.360340 2.198812 2.201505 1.101732 44 H 3.190732 2.633239 3.219307 3.750719 4.226621 45 H 5.369902 4.615157 5.661236 5.637905 6.476790 26 27 28 29 30 26 C 0.000000 27 C 2.324792 0.000000 28 C 2.427297 2.375466 0.000000 29 C 2.793084 1.431181 1.361050 0.000000 30 H 7.453732 6.293611 5.086946 4.972961 0.000000 31 H 6.795642 6.149918 4.853258 5.020978 4.629966 32 H 11.492974 10.318316 9.080407 9.006869 4.262376 33 H 10.465784 9.871043 8.121768 8.478208 3.994599 34 H 2.721643 5.016122 4.384048 5.251633 9.320036 35 H 4.979684 7.095427 5.571773 6.816043 9.627091 36 H 3.795290 2.030911 4.403202 3.313729 7.679667 37 H 4.375751 2.066450 3.968578 2.629221 6.167323 38 H 6.144814 7.043593 4.942361 6.066097 6.933138 39 H 4.637404 5.420892 3.560511 4.574009 6.487888 40 H 2.686189 4.566412 3.162945 4.300151 7.541065 41 H 5.569074 6.838431 4.573819 5.910249 6.961362 42 H 3.046717 4.679477 3.459914 4.443629 7.954097 43 H 5.234466 6.894647 5.155855 6.368669 8.731860 44 H 3.378475 3.394425 1.082588 2.157951 4.421421 45 H 3.876185 2.212428 2.129587 1.083282 4.135759 31 32 33 34 35 31 H 0.000000 32 H 6.478062 0.000000 33 H 6.966723 3.595192 0.000000 34 H 8.003129 13.123507 11.687208 0.000000 35 H 8.325779 13.006098 11.041064 2.847554 0.000000 36 H 7.676398 11.576397 11.466986 6.347685 8.770627 37 H 6.609575 9.948524 10.066406 7.069374 9.131070 38 H 4.428379 9.290067 8.008248 5.776741 4.731203 39 H 3.805335 9.379503 8.446907 4.701744 4.599827 40 H 7.260793 11.423071 9.625220 2.431014 2.985507 41 H 6.019325 9.865582 7.803216 4.988127 3.401520 42 H 5.824656 11.397314 10.297864 2.381512 3.314011 43 H 6.431773 11.674690 10.177781 3.788651 2.497463 44 H 4.314723 8.294797 7.163816 4.905629 5.538442 45 H 4.618719 8.108781 7.860220 6.296918 7.696178 36 37 38 39 40 36 H 0.000000 37 H 1.733026 0.000000 38 H 8.984971 8.552796 0.000000 39 H 7.298181 6.960409 1.784822 0.000000 40 H 6.283956 6.528913 5.126385 4.300474 0.000000 41 H 8.842382 8.536593 2.436310 3.077232 3.619388 42 H 6.350192 6.602595 3.769575 2.444729 3.025884 43 H 8.693239 8.776855 2.652605 2.672606 3.995023 44 H 5.401591 4.755790 4.260926 3.149518 3.381369 45 H 3.703652 2.502795 6.387435 4.999459 5.213829 41 42 43 44 45 41 H 0.000000 42 H 3.876988 0.000000 43 H 2.770466 2.421511 0.000000 44 H 3.886721 3.700897 4.923465 0.000000 45 H 6.393421 5.296854 7.071773 2.515314 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.050862 0.296377 0.779571 2 15 0 -1.012181 -1.728989 1.216618 3 15 0 -5.275649 0.390270 -1.142343 4 8 0 -2.084848 -0.892237 0.272975 5 8 0 -4.479472 -0.197994 0.142017 6 8 0 0.216486 -1.697353 0.199445 7 8 0 -2.636991 1.572047 -0.061824 8 8 0 -0.565316 -0.665849 2.334330 9 8 0 -6.578282 1.065810 -0.520442 10 8 0 -5.799418 -0.941944 -1.857662 11 8 0 5.768803 -1.131508 -0.289511 12 8 0 4.489621 -3.122181 -1.432410 13 8 0 2.372959 -0.999169 -1.293886 14 8 0 -3.084559 0.449094 2.246487 15 8 0 -1.516349 -3.036929 1.665780 16 8 0 -4.448945 1.310579 -1.959740 17 8 0 5.434059 1.530761 -0.404185 18 7 0 2.509739 4.823334 0.837314 19 7 0 3.199918 1.047011 -0.470414 20 7 0 3.986271 3.199550 0.195106 21 6 0 1.478004 -2.292166 0.577729 22 6 0 3.554341 -0.285735 -1.013543 23 6 0 2.380071 -2.288154 -0.655847 24 6 0 4.390182 -1.152395 -0.032827 25 6 0 3.844915 -2.568650 -0.307437 26 6 0 4.280347 1.941756 -0.220096 27 6 0 2.723957 3.561568 0.378666 28 6 0 1.907780 1.434586 -0.294120 29 6 0 1.613837 2.689592 0.142932 30 1 0 -3.135520 1.665396 -0.917708 31 1 0 -1.337358 -0.341292 2.847448 32 1 0 -7.115729 0.474487 0.034936 33 1 0 -5.425389 -1.047197 -2.749419 34 1 0 5.985258 -0.173852 -0.377661 35 1 0 5.398180 -2.764005 -1.404797 36 1 0 3.306412 5.443405 0.872665 37 1 0 1.587391 5.229336 0.822496 38 1 0 1.317875 -3.318598 0.924972 39 1 0 1.906371 -1.700221 1.394140 40 1 0 4.120354 -0.118619 -1.936159 41 1 0 2.005209 -3.004644 -1.391191 42 1 0 4.163428 -0.847395 1.000336 43 1 0 3.945428 -3.221189 0.574551 44 1 0 1.157817 0.686965 -0.519097 45 1 0 0.586552 2.995886 0.299040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2151196 0.0707784 0.0605867 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3779.5862966905 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29196243 A.U. after 11 cycles Convg = 0.8929D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011373981 RMS 0.001060842 Step number 38 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.28D+00 RLast= 3.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00367 0.00437 0.00597 0.00833 Eigenvalues --- 0.01067 0.01228 0.01577 0.01799 0.02337 Eigenvalues --- 0.02564 0.02601 0.02649 0.02880 0.02901 Eigenvalues --- 0.03236 0.03370 0.03674 0.03828 0.04033 Eigenvalues --- 0.04442 0.05007 0.05185 0.05297 0.05307 Eigenvalues --- 0.05434 0.05522 0.05524 0.05693 0.05833 Eigenvalues --- 0.05914 0.06096 0.06304 0.06499 0.06779 Eigenvalues --- 0.07311 0.07724 0.08190 0.08892 0.11730 Eigenvalues --- 0.12249 0.13379 0.13847 0.14196 0.14315 Eigenvalues --- 0.14592 0.14756 0.15007 0.15263 0.15492 Eigenvalues --- 0.15923 0.15954 0.15998 0.16002 0.16005 Eigenvalues --- 0.16056 0.16127 0.16299 0.16794 0.17056 Eigenvalues --- 0.17225 0.17841 0.18739 0.19283 0.19847 Eigenvalues --- 0.20794 0.21584 0.21723 0.22180 0.22268 Eigenvalues --- 0.22560 0.22642 0.23213 0.23489 0.24622 Eigenvalues --- 0.24736 0.24981 0.25047 0.25958 0.27116 Eigenvalues --- 0.28057 0.28690 0.29962 0.32094 0.33770 Eigenvalues --- 0.33983 0.34264 0.34304 0.34392 0.34587 Eigenvalues --- 0.37569 0.39289 0.40157 0.41893 0.43633 Eigenvalues --- 0.46111 0.47881 0.48831 0.49785 0.51066 Eigenvalues --- 0.51962 0.53127 0.54442 0.56811 0.58643 Eigenvalues --- 0.59974 0.61065 0.61687 0.63660 0.67815 Eigenvalues --- 0.71183 0.73009 0.76988 0.77114 0.77496 Eigenvalues --- 0.80738 0.84849 0.89481 0.92202 0.94215 Eigenvalues --- 0.95848 0.96942 0.98408 0.99863 1.00151 Eigenvalues --- 1.00618 1.01751 1.29152 1.401891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.008 < 0.410 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.95371 1.19131 -0.93686 -0.05382 -0.63675 DIIS coeff's: 0.26941 -0.02459 0.23759 Cosine: 0.849 > 0.490 Length: 0.649 GDIIS step was calculated using 8 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.13619146 RMS(Int)= 0.00426298 Iteration 2 RMS(Cart)= 0.01180839 RMS(Int)= 0.00007267 Iteration 3 RMS(Cart)= 0.00007999 RMS(Int)= 0.00004405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04863 0.00074 -0.00165 -0.00161 -0.00326 3.04537 R2 3.10042 0.00448 -0.00561 -0.00175 -0.00736 3.09306 R3 2.99184 -0.00115 -0.00024 0.00232 0.00208 2.99392 R4 2.78778 0.00110 0.00050 0.00138 0.00188 2.78966 R5 3.12876 0.00135 0.00277 0.00454 0.00731 3.13607 R6 3.01485 0.00063 -0.00039 0.00122 0.00083 3.01567 R7 3.03490 -0.00140 -0.00308 -0.00238 -0.00545 3.02945 R8 2.78158 0.00003 0.00061 0.00019 0.00080 2.78238 R9 3.06435 0.00280 0.00603 0.00714 0.01318 3.07752 R10 3.01171 -0.00137 0.00149 0.00137 0.00286 3.01457 R11 3.02404 -0.00066 -0.00231 -0.00070 -0.00300 3.02104 R12 2.80199 0.00083 -0.00204 -0.00062 -0.00266 2.79933 R13 2.73085 0.00046 -0.00262 0.00077 -0.00184 2.72901 R14 1.88005 0.00260 -0.00379 -0.00098 -0.00477 1.87527 R15 1.85605 0.00055 0.00286 0.00382 0.00668 1.86273 R16 1.83892 0.00011 0.00020 0.00049 0.00069 1.83962 R17 1.83820 0.00008 0.00043 0.00034 0.00077 1.83896 R18 2.65028 0.00002 -0.00155 0.00245 0.00090 2.65119 R19 1.86282 0.00038 0.00004 0.00144 0.00148 1.86430 R20 2.66418 -0.00020 0.00348 0.00102 0.00450 2.66868 R21 1.84627 -0.00023 0.00122 0.00142 0.00263 1.84890 R22 2.66126 0.00006 0.00089 0.00158 0.00245 2.66371 R23 2.71794 0.00028 -0.00098 -0.00081 -0.00179 2.71615 R24 2.34041 0.00087 -0.00038 0.00040 0.00002 2.34042 R25 2.56912 -0.00021 -0.00005 -0.00063 -0.00069 2.56844 R26 1.90893 0.00004 -0.00033 0.00002 -0.00031 1.90862 R27 1.90458 0.00004 -0.00047 -0.00006 -0.00053 1.90405 R28 2.80089 0.00131 -0.00405 0.00060 -0.00344 2.79744 R29 2.69281 -0.00038 -0.00001 -0.00012 -0.00013 2.69268 R30 2.57094 -0.00016 0.00226 -0.00020 0.00207 2.57301 R31 2.56399 -0.00041 0.00116 -0.00064 0.00053 2.56452 R32 2.50571 0.00028 -0.00123 -0.00024 -0.00147 2.50425 R33 2.88791 -0.00018 0.00105 -0.00008 0.00097 2.88889 R34 2.06990 -0.00003 0.00073 -0.00005 0.00068 2.07058 R35 2.07046 0.00010 -0.00031 0.00008 -0.00023 2.07023 R36 2.93458 0.00061 -0.00132 0.00206 0.00072 2.93530 R37 2.06968 0.00011 -0.00041 -0.00067 -0.00108 2.06860 R38 2.89433 -0.00037 -0.00200 -0.00178 -0.00375 2.89058 R39 2.06544 0.00010 -0.00015 0.00082 0.00067 2.06611 R40 2.91441 0.00016 -0.00002 0.00037 0.00037 2.91478 R41 2.08030 -0.00001 -0.00001 0.00032 0.00032 2.08062 R42 2.08197 0.00003 -0.00061 0.00006 -0.00055 2.08142 R43 2.70454 -0.00021 0.00089 0.00083 0.00172 2.70626 R44 2.57201 0.00001 -0.00056 -0.00045 -0.00101 2.57100 R45 2.04579 -0.00023 0.00167 0.00099 0.00266 2.04845 R46 2.04711 0.00008 -0.00075 0.00004 -0.00071 2.04640 A1 1.74911 -0.00189 0.00703 0.00762 0.01463 1.76373 A2 1.84444 0.00057 -0.00115 0.00292 0.00172 1.84616 A3 1.98471 0.00004 -0.00106 -0.00105 -0.00213 1.98258 A4 1.83786 0.00484 0.00073 0.00443 0.00517 1.84303 A5 1.97981 -0.00170 -0.00102 -0.00165 -0.00271 1.97710 A6 2.03870 -0.00154 -0.00305 -0.00933 -0.01241 2.02629 A7 1.69668 0.00004 -0.00223 -0.00077 -0.00302 1.69365 A8 1.81561 0.00102 -0.00607 0.00443 -0.00166 1.81395 A9 1.98350 -0.00030 -0.00339 -0.00088 -0.00428 1.97922 A10 1.78883 -0.00057 0.00688 0.00230 0.00918 1.79801 A11 2.06685 -0.00009 -0.00185 -0.00441 -0.00632 2.06053 A12 2.06139 0.00001 0.00535 0.00019 0.00552 2.06692 A13 1.81936 -0.00066 0.00222 -0.00075 0.00145 1.82081 A14 1.78517 -0.00004 -0.00510 0.00040 -0.00473 1.78045 A15 1.96931 0.00221 -0.00046 -0.00141 -0.00187 1.96743 A16 1.83359 0.00010 0.00054 -0.00375 -0.00323 1.83037 A17 1.99077 -0.00023 -0.00094 0.00332 0.00236 1.99313 A18 2.04068 -0.00140 0.00345 0.00157 0.00501 2.04569 A19 2.19115 0.00034 0.00217 0.00081 0.00298 2.19413 A20 2.24720 0.01137 -0.01356 -0.01194 -0.02550 2.22171 A21 2.09121 -0.00085 0.00002 -0.00280 -0.00278 2.08844 A22 1.98429 0.00245 -0.00292 -0.00503 -0.00795 1.97633 A23 1.94295 -0.00028 0.00515 -0.00850 -0.00335 1.93960 A24 2.00045 0.00018 -0.00060 -0.00045 -0.00105 1.99940 A25 1.95414 0.00022 0.00342 -0.00013 0.00329 1.95742 A26 1.82005 0.00024 -0.00396 0.00592 0.00196 1.82201 A27 1.83254 -0.00038 0.00069 -0.00594 -0.00525 1.82730 A28 1.94074 0.00027 0.00029 -0.00111 -0.00117 1.93957 A29 2.04568 0.00005 0.00163 0.00056 0.00203 2.04771 A30 2.10960 -0.00002 0.00199 0.00144 0.00329 2.11289 A31 2.06574 -0.00003 0.00228 0.00007 0.00219 2.06793 A32 2.03495 0.00081 -0.00198 -0.00055 -0.00262 2.03233 A33 2.13029 -0.00050 0.00259 0.00074 0.00325 2.13354 A34 2.11587 -0.00032 0.00049 -0.00014 0.00023 2.11610 A35 2.09647 0.00009 -0.00076 -0.00040 -0.00118 2.09530 A36 1.87854 0.00073 -0.00816 0.00317 -0.00499 1.87354 A37 1.91886 -0.00038 0.00350 -0.00295 0.00051 1.91936 A38 1.89018 -0.00012 0.00307 -0.00081 0.00226 1.89244 A39 1.92266 -0.00009 -0.00263 0.00028 -0.00234 1.92032 A40 1.94903 -0.00023 0.00471 -0.00009 0.00464 1.95367 A41 1.90415 0.00009 -0.00039 0.00032 -0.00006 1.90409 A42 1.90485 -0.00021 0.00204 -0.00250 -0.00038 1.90448 A43 1.86974 -0.00029 -0.00278 0.00188 -0.00107 1.86867 A44 1.92106 -0.00011 -0.00064 0.00095 0.00034 1.92139 A45 1.98134 0.00068 -0.00218 0.00347 0.00134 1.98269 A46 1.87032 -0.00011 0.00211 -0.00445 -0.00237 1.86795 A47 1.91664 0.00003 0.00146 0.00066 0.00216 1.91881 A48 1.93641 0.00012 -0.00058 -0.00338 -0.00397 1.93244 A49 1.84395 -0.00009 0.00220 0.00065 0.00275 1.84670 A50 1.86225 0.00009 0.00079 0.00192 0.00272 1.86496 A51 1.96107 -0.00028 0.00277 0.00332 0.00615 1.96722 A52 1.91655 0.00013 -0.00490 -0.00344 -0.00838 1.90817 A53 1.94015 0.00005 -0.00007 0.00098 0.00095 1.94109 A54 1.98799 0.00054 -0.00490 0.00428 -0.00057 1.98742 A55 1.90565 -0.00031 0.00359 -0.00115 0.00249 1.90814 A56 1.94994 -0.00011 0.00277 -0.00189 0.00085 1.95079 A57 1.78211 -0.00002 -0.00030 -0.00304 -0.00350 1.77861 A58 1.90415 -0.00006 -0.00095 0.00177 0.00085 1.90500 A59 1.92699 -0.00004 -0.00043 -0.00008 -0.00049 1.92650 A60 1.90471 -0.00023 0.00472 -0.00316 0.00158 1.90629 A61 1.91873 0.00003 -0.00248 -0.00292 -0.00538 1.91335 A62 1.94393 0.00008 0.00006 0.00008 0.00012 1.94405 A63 1.78285 0.00023 -0.00238 0.00312 0.00063 1.78348 A64 1.95825 -0.00004 -0.00181 0.00243 0.00066 1.95891 A65 1.94884 -0.00007 0.00176 0.00047 0.00228 1.95112 A66 2.06216 0.00017 0.00124 -0.00205 -0.00078 2.06138 A67 2.15919 -0.00040 -0.00165 0.00127 -0.00034 2.15885 A68 2.06179 0.00023 0.00035 0.00073 0.00109 2.06288 A69 2.03767 0.00003 0.00098 0.00038 0.00136 2.03903 A70 2.09302 0.00018 -0.00159 -0.00010 -0.00168 2.09134 A71 2.15230 -0.00020 0.00060 -0.00031 0.00027 2.15258 A72 2.10530 0.00035 -0.00155 -0.00036 -0.00191 2.10339 A73 2.02004 -0.00017 0.00031 -0.00148 -0.00114 2.01890 A74 2.15784 -0.00019 0.00116 0.00186 0.00305 2.16089 A75 2.03440 -0.00016 0.00101 0.00044 0.00143 2.03583 A76 2.14072 0.00011 -0.00189 -0.00239 -0.00427 2.13645 A77 2.10807 0.00005 0.00086 0.00196 0.00283 2.11090 D1 -2.29447 0.00287 0.08945 0.08927 0.17865 -2.11581 D2 2.08258 -0.00184 0.08628 0.08091 0.16720 2.24978 D3 -0.17616 -0.00031 0.09197 0.09156 0.18357 0.00741 D4 -1.83651 -0.00037 0.05242 0.03969 0.09205 -1.74446 D5 0.07482 0.00097 0.05390 0.04681 0.10074 0.17556 D6 2.32488 0.00156 0.04976 0.03700 0.08679 2.41167 D7 1.55997 -0.00037 -0.09516 -0.09615 -0.19133 1.36864 D8 -0.28192 -0.00028 -0.10280 -0.10721 -0.21002 -0.49194 D9 -2.49651 -0.00097 -0.09986 -0.10199 -0.20182 -2.69833 D10 -2.36141 -0.00033 -0.05230 -0.06039 -0.11264 -2.47405 D11 -0.53137 -0.00071 -0.04685 -0.05733 -0.10422 -0.63558 D12 1.73331 -0.00012 -0.04705 -0.05426 -0.10132 1.63199 D13 3.11141 0.00010 -0.01794 -0.01609 -0.03401 3.07740 D14 1.25862 -0.00087 -0.01227 -0.02095 -0.03325 1.22537 D15 -1.04453 -0.00028 -0.02457 -0.01988 -0.04443 -1.08896 D16 1.02824 -0.00041 -0.06721 -0.06070 -0.12792 0.90032 D17 2.78805 -0.00025 -0.06923 -0.05963 -0.12889 2.65917 D18 -1.18873 -0.00089 -0.06130 -0.06344 -0.12470 -1.31344 D19 -1.94792 -0.00009 0.05119 0.03635 0.08753 -1.86039 D20 2.42863 0.00003 0.05167 0.04050 0.09218 2.52081 D21 0.22124 0.00049 0.05120 0.03912 0.09033 0.31157 D22 -0.96220 0.00090 0.00735 0.00433 0.01167 -0.95053 D23 0.90865 0.00065 0.00269 0.00319 0.00590 0.91455 D24 -3.11750 -0.00126 0.00694 0.00462 0.01156 -3.10594 D25 -2.05084 -0.00031 0.03850 0.04808 0.08658 -1.96426 D26 2.33656 0.00038 0.03776 0.04995 0.08771 2.42427 D27 0.10949 0.00163 0.03610 0.04753 0.08362 0.19311 D28 3.00081 0.00015 -0.00756 0.00084 -0.00673 2.99408 D29 0.90639 0.00004 -0.00151 0.00029 -0.00120 0.90519 D30 -1.17263 0.00023 -0.00487 0.00211 -0.00277 -1.17540 D31 0.85647 0.00026 -0.01978 -0.01070 -0.03042 0.82605 D32 2.83565 0.00034 -0.02067 -0.01274 -0.03348 2.80217 D33 -1.31095 0.00000 -0.01690 -0.01491 -0.03180 -1.34275 D34 2.52377 -0.00017 0.07068 -0.03106 0.03955 2.56332 D35 0.58171 -0.00033 0.07229 -0.03159 0.04075 0.62246 D36 -1.58785 -0.00032 0.07176 -0.03015 0.04161 -1.54624 D37 -2.21068 -0.00045 -0.01561 -0.00664 -0.02226 -2.23294 D38 -0.05868 0.00007 -0.01877 -0.00276 -0.02152 -0.08019 D39 2.02449 -0.00013 -0.01900 -0.00032 -0.01936 2.00513 D40 1.81029 -0.00030 0.01724 0.00623 0.02347 1.83376 D41 -0.31946 0.00003 0.01283 0.00371 0.01655 -0.30291 D42 -2.38574 -0.00002 0.01145 0.00134 0.01278 -2.37296 D43 0.15888 -0.00001 -0.00846 -0.00270 -0.01119 0.14770 D44 -3.00303 0.00008 -0.00945 -0.00414 -0.01361 -3.01664 D45 2.92297 -0.00005 0.00855 0.00331 0.01189 2.93486 D46 -0.23894 0.00005 0.00756 0.00188 0.00947 -0.22948 D47 -3.06566 0.00066 0.00207 0.00708 0.00908 -3.05658 D48 1.13341 0.00073 0.00557 0.00421 0.00983 1.14325 D49 -0.98584 0.00035 0.00363 0.00430 0.00793 -0.97791 D50 0.00750 0.00050 0.01733 0.00787 0.02514 0.03264 D51 -2.07662 0.00057 0.02083 0.00500 0.02590 -2.05072 D52 2.08732 0.00019 0.01889 0.00510 0.02399 2.11131 D53 -0.06306 -0.00012 0.00679 -0.00308 0.00369 -0.05936 D54 3.06853 0.00008 0.00959 -0.00852 0.00107 3.06960 D55 -3.13682 0.00005 -0.00842 -0.00391 -0.01233 3.13404 D56 -0.00523 0.00024 -0.00561 -0.00934 -0.01495 -0.02018 D57 -3.08314 -0.00008 -0.00765 0.00473 -0.00295 -3.08609 D58 0.06190 -0.00002 -0.00845 -0.00038 -0.00882 0.05309 D59 -0.01313 -0.00020 0.00824 0.00555 0.01377 0.00064 D60 3.13192 -0.00014 0.00744 0.00044 0.00790 3.13982 D61 -3.13318 0.00007 0.00308 -0.00003 0.00303 -3.13015 D62 0.01902 -0.00013 0.00007 0.00575 0.00582 0.02483 D63 3.10510 0.00010 0.00183 -0.00012 0.00171 3.10681 D64 -0.01541 -0.00001 0.00288 0.00136 0.00425 -0.01116 D65 0.83462 0.00032 -0.01372 0.03096 0.01729 0.85191 D66 2.89452 0.00009 -0.00953 0.03169 0.02211 2.91663 D67 -1.21973 0.00005 -0.01126 0.03279 0.02149 -1.19824 D68 2.92664 0.00024 -0.01599 0.02947 0.01355 2.94019 D69 -1.29665 0.00002 -0.01180 0.03020 0.01838 -1.27827 D70 0.87229 -0.00002 -0.01353 0.03129 0.01775 0.89004 D71 -1.23776 0.00014 -0.01510 0.03001 0.01497 -1.22278 D72 0.82214 -0.00009 -0.01091 0.03074 0.01980 0.84194 D73 2.99108 -0.00012 -0.01264 0.03184 0.01917 3.01025 D74 2.45623 -0.00033 0.01834 -0.00118 0.01713 2.47337 D75 0.40438 -0.00020 0.01659 0.00003 0.01657 0.42095 D76 -1.63509 -0.00012 0.01762 0.00090 0.01851 -1.61658 D77 -1.72291 -0.00037 0.01765 -0.00089 0.01675 -1.70616 D78 2.50843 -0.00024 0.01590 0.00032 0.01619 2.52461 D79 0.46895 -0.00016 0.01693 0.00119 0.01813 0.48708 D80 0.37023 -0.00004 0.01993 -0.00379 0.01615 0.38638 D81 -1.68163 0.00008 0.01818 -0.00258 0.01559 -1.66604 D82 2.56209 0.00017 0.01920 -0.00171 0.01753 2.57962 D83 -1.47362 -0.00015 -0.00003 0.00098 0.00097 -1.47265 D84 0.55706 -0.00010 -0.00209 -0.00210 -0.00418 0.55288 D85 2.64643 -0.00006 -0.00227 0.00147 -0.00079 2.64564 D86 2.69575 -0.00006 -0.00231 0.00278 0.00047 2.69622 D87 -1.55675 -0.00002 -0.00436 -0.00030 -0.00468 -1.56143 D88 0.53262 0.00003 -0.00455 0.00327 -0.00129 0.53133 D89 0.53994 -0.00007 0.00211 0.00410 0.00620 0.54614 D90 2.57062 -0.00002 0.00006 0.00102 0.00105 2.57167 D91 -1.62319 0.00002 -0.00013 0.00459 0.00444 -1.61876 D92 -0.65935 -0.00053 -0.00117 -0.00436 -0.00553 -0.66488 D93 -2.67986 -0.00039 -0.00431 -0.00113 -0.00543 -2.68529 D94 1.50737 -0.00045 -0.00166 -0.00604 -0.00767 1.49969 D95 1.45062 -0.00006 -0.00535 -0.00158 -0.00692 1.44370 D96 -0.56989 0.00008 -0.00850 0.00165 -0.00682 -0.57671 D97 -2.66585 0.00002 -0.00584 -0.00325 -0.00906 -2.67491 D98 -2.80963 -0.00015 -0.00678 -0.00116 -0.00796 -2.81759 D99 1.45304 -0.00002 -0.00992 0.00207 -0.00785 1.44519 D100 -0.64292 -0.00008 -0.00726 -0.00283 -0.01010 -0.65302 D101 -3.12276 -0.00005 0.00065 -0.00367 -0.00302 -3.12577 D102 0.01878 -0.00005 -0.00152 0.00233 0.00080 0.01958 D103 -0.00288 0.00006 -0.00041 -0.00519 -0.00559 -0.00847 D104 3.13865 0.00005 -0.00258 0.00080 -0.00177 3.13688 D105 0.01680 0.00005 -0.00514 0.00152 -0.00362 0.01317 D106 -3.12474 0.00006 -0.00301 -0.00435 -0.00738 -3.13212 D107 -3.12854 -0.00001 -0.00434 0.00705 0.00273 -3.12580 D108 0.01311 -0.00001 -0.00221 0.00117 -0.00103 0.01209 Item Value Threshold Converged? Maximum Force 0.011374 0.002500 NO RMS Force 0.001061 0.001667 YES Maximum Displacement 0.807741 0.010000 NO RMS Displacement 0.135395 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.910923 0.000000 3 P 2.925996 5.219464 0.000000 4 O 1.611541 1.659535 3.672604 0.000000 5 O 1.636778 3.875106 1.628556 2.507517 0.000000 6 O 3.910524 1.595826 5.992276 2.439224 4.928438 7 O 1.584314 3.973256 3.068141 2.548627 2.565851 8 O 3.126342 1.603115 5.932771 2.570042 4.483013 9 O 3.784717 6.399378 1.595240 4.925049 2.546079 10 O 4.021585 5.675915 1.598664 4.328882 2.508308 11 O 9.092729 6.991142 11.262426 7.886147 10.370300 12 O 8.619381 6.259493 10.369262 7.143988 9.577785 13 O 6.019707 4.275548 7.838833 4.717961 7.118484 14 O 1.476223 3.171161 4.052220 2.584699 2.601572 15 O 3.728097 1.472375 5.590477 2.619700 4.207506 16 O 3.219931 5.428231 1.481344 3.774115 2.590469 17 O 8.819629 7.466562 11.001672 7.967147 10.249070 18 N 7.417919 7.562911 9.563866 7.442906 8.940260 19 N 6.572767 5.377870 8.723668 5.714839 7.972218 20 N 7.846390 7.188621 10.070215 7.388462 9.364611 21 C 5.252562 2.629243 7.423896 3.838234 6.309797 22 C 6.976637 5.307181 8.974203 5.826668 8.225208 23 C 6.230241 3.910161 8.114941 4.765486 7.230119 24 C 7.713467 5.594381 9.919064 6.495625 8.985592 25 C 7.600910 5.161105 9.619977 6.188471 8.679512 26 C 7.758202 6.672982 9.960639 7.032918 9.219701 27 C 6.873919 6.633197 9.076199 6.632213 8.400751 28 C 5.367015 4.623996 7.541329 4.700415 6.804246 29 C 5.495316 5.339196 7.692627 5.220427 7.002372 30 H 2.176079 4.499707 2.533935 2.914786 2.572797 31 H 2.703901 2.163549 5.564062 2.675750 4.049704 32 H 4.081458 6.557235 2.187069 5.226093 2.724492 33 H 4.451040 5.815211 2.162394 4.476951 3.124325 34 H 9.232421 7.371116 11.416797 8.137926 10.574618 35 H 9.321715 7.007856 11.162569 7.902147 10.363468 36 H 8.427353 8.494008 10.554840 8.427307 9.949426 37 H 7.021480 7.548684 9.045352 7.248127 8.495303 38 H 5.687500 2.832250 7.750124 4.238629 6.572382 39 H 5.412431 2.924040 7.872519 4.211314 6.658656 40 H 7.786286 6.249846 9.572146 6.635500 8.965435 41 H 6.437152 4.163537 7.982397 4.879364 7.218661 42 H 7.397068 5.278771 9.825632 6.299139 8.764841 43 H 7.879539 5.221201 10.014674 6.474773 8.945400 44 H 4.553634 3.715369 6.657493 3.718482 5.908517 45 H 4.788840 5.166285 6.936998 4.800915 6.286324 6 7 8 9 10 6 O 0.000000 7 O 4.490096 0.000000 8 O 2.503839 4.026592 0.000000 9 O 7.338246 3.840516 6.860657 0.000000 10 O 6.435352 4.479323 6.687326 2.531729 0.000000 11 O 5.616903 9.093538 6.906889 12.592280 11.826215 12 O 4.786683 8.833969 6.771259 11.848025 10.599050 13 O 2.712353 5.972912 4.692921 9.244516 8.365468 14 O 4.440552 2.597493 2.752769 4.504125 5.105909 15 O 2.631549 5.057791 2.642920 6.725220 5.685983 16 O 5.841830 2.668537 6.108532 2.583872 2.629785 17 O 6.208613 8.408870 7.057137 12.169743 11.872928 18 N 7.019349 6.535776 6.629841 10.229679 10.898394 19 N 4.155140 6.188832 5.088393 9.910455 9.600164 20 N 6.247080 7.194861 6.486266 11.025465 11.184297 21 C 1.444129 5.836762 3.134358 8.757701 7.800753 22 C 3.840865 6.797064 5.369319 10.304677 9.626727 23 C 2.395609 6.535783 4.498478 9.547472 8.450098 24 C 4.230424 7.786196 5.546586 11.240194 10.489808 25 C 3.766309 7.896479 5.488806 11.027365 9.965465 26 C 5.524560 7.271094 6.182823 11.067142 10.919546 27 C 5.901490 6.115173 5.850125 9.926045 10.290287 28 C 3.644806 4.879534 4.260633 8.652513 8.532161 29 C 4.670264 4.772210 4.682709 8.604516 8.875532 30 H 4.880706 0.992352 4.818608 3.443157 3.941143 31 H 3.341923 3.717919 0.985716 6.301077 6.413872 32 H 7.651047 4.446457 7.005934 0.973484 2.703827 33 H 6.353347 4.769661 6.964037 3.305258 0.973138 34 H 6.011720 9.080609 7.161121 12.699396 12.090121 35 H 5.535520 9.458208 7.361054 12.618193 11.465275 36 H 7.887379 7.535332 7.544040 11.209529 11.889843 37 H 7.163015 6.029098 6.607523 9.592506 10.451947 38 H 2.089734 6.494801 3.517316 9.080371 7.943529 39 H 2.070253 5.953441 2.826083 9.095648 8.408446 40 H 4.730365 7.475745 6.408368 10.933559 10.192612 41 H 2.705028 6.788925 5.076646 9.487423 8.129304 42 H 4.132965 7.546486 4.952101 11.056313 10.480167 43 H 4.048467 8.358579 5.477017 11.384492 10.306174 44 H 2.695989 4.205561 3.635936 7.859097 7.555357 45 H 4.778987 3.929053 4.462803 7.726239 8.224407 11 12 13 14 15 11 O 0.000000 12 O 2.627980 0.000000 13 O 3.549701 3.003821 0.000000 14 O 9.374359 9.148356 6.673766 0.000000 15 O 7.804628 6.751377 5.289513 3.851898 0.000000 16 O 10.690471 9.896714 7.226436 4.549133 6.095732 17 O 2.674363 4.831021 4.065708 9.086910 8.637928 18 N 6.861983 8.485321 6.201886 7.424667 8.995862 19 N 3.364496 4.458111 2.354818 6.955021 6.653933 20 N 4.692055 6.530423 4.737823 8.004043 8.547973 21 C 4.536914 3.720511 2.440855 5.566340 3.281758 22 C 2.478849 3.004935 1.409573 7.474022 6.382986 23 C 3.601289 2.399267 1.437324 6.763695 4.591886 24 C 1.402947 2.415931 2.384280 8.003741 6.454411 25 C 2.404131 1.412204 2.367174 7.981471 5.737353 26 C 3.401929 5.192291 3.664172 8.019579 7.948336 27 C 5.615581 7.134472 4.871139 7.007020 8.057651 28 C 4.623727 5.355994 2.674803 5.771380 6.024546 29 C 5.643664 6.666841 4.032826 5.745455 6.792538 30 H 9.493149 9.061274 6.208024 3.415377 5.494412 31 H 7.832712 7.748497 5.570695 1.938017 2.998008 32 H 13.045486 12.255302 9.748320 4.574077 6.700174 33 H 11.574954 10.219313 8.071255 5.680565 5.856383 34 H 0.986546 3.455779 3.811058 9.508899 8.319182 35 H 2.016391 0.978394 3.529015 9.795359 7.568853 36 H 7.098932 8.935428 6.862381 8.413490 9.915086 37 H 7.674076 9.115395 6.626182 7.020510 8.991187 38 H 5.102347 3.956259 3.376265 5.924966 2.955315 39 H 4.272401 4.103911 2.809582 5.481385 3.710828 40 H 2.545748 3.043845 2.060358 8.392675 7.304393 41 H 4.350175 2.491474 2.042685 7.128186 4.630124 42 H 2.079993 3.346401 2.906217 7.493935 6.162536 43 H 2.905457 2.083713 3.301283 8.104374 5.586730 44 H 4.951764 5.143906 2.222193 5.113139 5.110625 45 H 6.634232 7.461107 4.663389 5.018099 6.631719 16 17 18 19 20 16 O 0.000000 17 O 10.219183 0.000000 18 N 8.751915 4.575354 0.000000 19 N 7.986672 2.286289 4.055161 0.000000 20 N 9.250195 2.289172 2.286743 2.387309 0.000000 21 C 7.277522 5.616128 7.236530 3.926218 6.089020 22 C 8.293868 2.678759 5.531201 1.480343 3.711760 23 C 7.737118 4.897387 7.282100 3.446722 5.791819 24 C 9.410948 2.909259 6.322549 2.538746 4.378365 25 C 9.236435 4.396598 7.603512 3.678308 5.795982 26 C 9.174010 1.238499 3.543090 1.424903 1.357083 27 C 8.267462 3.474671 1.359159 2.696286 1.325190 28 C 6.811237 3.530028 3.622859 1.361577 2.772582 29 C 6.924924 4.028160 2.415437 2.363499 2.427495 30 H 1.772228 8.823568 7.081902 6.597630 7.683270 31 H 5.877787 7.810889 6.847069 5.825936 7.011712 32 H 3.434739 12.740262 10.845738 10.473197 11.628728 33 H 2.683730 11.680985 10.973554 9.439678 11.118115 34 H 10.756558 1.774510 6.183103 3.025631 3.940696 35 H 10.636260 4.396836 8.421798 4.504684 6.329658 36 H 9.711234 4.635840 1.009996 4.600077 2.442347 37 H 8.233602 5.476792 1.007582 4.665486 3.205811 38 H 7.774766 6.517450 8.273259 4.975790 7.117039 39 H 7.731816 5.155341 6.611768 3.590082 5.501286 40 H 8.772328 2.590653 5.886449 2.082937 3.937909 41 H 7.619504 5.763762 8.166390 4.327225 6.708668 42 H 9.412279 3.072122 5.916708 2.591099 4.148799 43 H 9.778742 5.085444 8.193099 4.466344 6.448469 44 H 5.989003 4.361069 4.560157 2.075538 3.853670 45 H 6.194239 5.111018 2.701570 3.350040 3.405512 21 22 23 24 25 21 C 0.000000 22 C 3.306406 0.000000 23 C 1.528733 2.348067 0.000000 24 C 3.194107 1.553293 2.390590 0.000000 25 C 2.546094 2.404262 1.529627 1.542436 0.000000 26 C 5.171583 2.469911 4.663897 3.104432 4.533861 27 C 6.026715 4.172905 5.963543 5.013831 6.273412 28 C 3.870433 2.489171 3.779205 3.587045 4.447200 29 C 5.030511 3.734958 5.111276 4.735164 5.730781 30 H 6.277624 7.113029 6.824860 8.208506 8.246155 31 H 4.103786 6.239878 5.453992 6.482591 6.471582 32 H 9.032969 10.832537 9.930109 11.670093 11.394055 33 H 7.692509 9.366687 8.181259 10.278813 9.701830 34 H 5.081300 2.504874 4.184128 1.905159 3.211635 35 H 4.425005 3.126403 3.155016 2.349067 1.911186 36 H 7.997793 6.036319 7.950064 6.746139 8.122628 37 H 7.562891 6.135716 7.716380 7.017981 8.200395 38 H 1.095706 4.241012 2.164445 3.876956 2.904455 39 H 1.095518 3.256666 2.188268 2.935993 2.739999 40 H 4.247740 1.094653 3.053062 2.184195 2.944732 41 H 2.153818 3.149639 1.093338 3.311495 2.178441 42 H 3.083228 2.178741 2.823291 1.101018 2.184993 43 H 2.642742 3.360575 2.197301 2.203089 1.101440 44 H 3.192159 2.636047 3.225061 3.739034 4.222899 45 H 5.398351 4.617201 5.677858 5.629803 6.480656 26 27 28 29 30 26 C 0.000000 27 C 2.323574 0.000000 28 C 2.428339 2.376848 0.000000 29 C 2.791856 1.432093 1.360513 0.000000 30 H 7.712847 6.637010 5.329915 5.297415 0.000000 31 H 6.863634 6.233432 4.865387 5.063817 4.583522 32 H 11.648217 10.536211 9.227265 9.205904 4.193150 33 H 10.778670 10.292944 8.444815 8.883097 4.119825 34 H 2.701069 4.991788 4.365030 5.227655 9.484478 35 H 4.975646 7.096093 5.584033 6.823446 9.716583 36 H 3.797354 2.031675 4.405417 3.314726 8.060763 37 H 4.376472 2.067757 3.968869 2.629574 6.564952 38 H 6.170818 7.082114 4.961648 6.096130 6.922267 39 H 4.678611 5.455100 3.563069 4.585845 6.531883 40 H 2.676217 4.562386 3.170069 4.302814 7.686470 41 H 5.569472 6.849016 4.585329 5.923882 6.944958 42 H 3.067822 4.685184 3.445362 4.432669 8.087927 43 H 5.246909 6.909034 5.159085 6.375699 8.780869 44 H 3.380146 3.397931 1.083994 2.160393 4.606771 45 H 3.874508 2.210419 2.130470 1.082906 4.499790 31 32 33 34 35 31 H 0.000000 32 H 6.382642 0.000000 33 H 6.817871 3.615189 0.000000 34 H 8.037943 13.199695 11.850661 0.000000 35 H 8.337770 13.047714 11.095016 2.844036 0.000000 36 H 7.784918 11.834544 11.947684 6.326642 8.768441 37 H 6.693008 10.220378 10.575582 7.045997 9.134250 38 H 4.435261 9.257713 7.847133 5.777577 4.722548 39 H 3.803945 9.358758 8.391411 4.728269 4.619040 40 H 7.262400 11.517211 9.849760 2.420779 2.996626 41 H 5.990509 9.864989 7.763799 4.981544 3.414067 42 H 5.855043 11.437178 10.370658 2.397138 3.314905 43 H 6.455821 11.667073 10.103912 3.794332 2.480301 44 H 4.277970 8.412262 7.446938 4.888903 5.555908 45 H 4.648712 8.333668 8.309273 6.273393 7.708617 36 37 38 39 40 36 H 0.000000 37 H 1.733774 0.000000 38 H 9.029317 8.593334 0.000000 39 H 7.340540 6.985356 1.784977 0.000000 40 H 6.280231 6.528840 5.120910 4.311479 0.000000 41 H 8.853076 8.550153 2.433393 3.076594 3.606384 42 H 6.363956 6.602378 3.764735 2.461361 3.030828 43 H 8.712162 8.790493 2.646033 2.698225 3.987335 44 H 5.405661 4.758181 4.266963 3.123044 3.393431 45 H 3.699454 2.497362 6.421544 5.003281 5.220573 41 42 43 44 45 41 H 0.000000 42 H 3.873297 0.000000 43 H 2.768299 2.425999 0.000000 44 H 3.899869 3.673950 4.918463 0.000000 45 H 6.414726 5.281309 7.080097 2.520725 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.111524 0.454935 0.751467 2 15 0 -1.088325 -1.586527 1.212517 3 15 0 -5.353322 0.309929 -1.123303 4 8 0 -2.095069 -0.688806 0.245760 5 8 0 -4.540735 -0.136124 0.215701 6 8 0 0.158306 -1.622232 0.216878 7 8 0 -2.812188 1.725123 -0.146905 8 8 0 -0.617280 -0.553232 2.344063 9 8 0 -6.586759 1.158290 -0.572207 10 8 0 -5.990079 -1.075723 -1.603134 11 8 0 5.751299 -1.333436 -0.212812 12 8 0 4.375610 -3.271241 -1.334718 13 8 0 2.367618 -1.039028 -1.244516 14 8 0 -3.079706 0.670141 2.211573 15 8 0 -1.674200 -2.869533 1.635051 16 8 0 -4.502081 1.036325 -2.093931 17 8 0 5.581325 1.324162 -0.458770 18 7 0 2.876954 4.832105 0.687779 19 7 0 3.321706 0.977396 -0.490248 20 7 0 4.246022 3.100156 0.091795 21 6 0 1.389666 -2.249748 0.635788 22 6 0 3.592370 -0.391341 -0.984936 23 6 0 2.306499 -2.315039 -0.585760 24 6 0 4.370280 -1.275974 0.027488 25 6 0 3.750313 -2.666031 -0.222494 26 6 0 4.457179 1.812027 -0.279433 27 6 0 3.010965 3.543655 0.276378 28 6 0 2.056808 1.445308 -0.303217 29 6 0 1.846870 2.730283 0.091451 30 1 0 -3.215555 1.668481 -1.051809 31 1 0 -1.390404 -0.105204 2.760217 32 1 0 -7.131670 0.696940 0.089533 33 1 0 -5.606741 -1.384537 -2.442588 34 1 0 6.015586 -0.392986 -0.350575 35 1 0 5.310137 -2.986932 -1.279190 36 1 0 3.709363 5.403985 0.699597 37 1 0 1.979466 5.289987 0.678812 38 1 0 1.187109 -3.260429 1.007359 39 1 0 1.825857 -1.651699 1.443398 40 1 0 4.167519 -0.289651 -1.910748 41 1 0 1.896414 -3.025592 -1.308486 42 1 0 4.147598 -0.935161 1.050474 43 1 0 3.811225 -3.307534 0.670778 44 1 0 1.260466 0.734194 -0.490834 45 1 0 0.844226 3.107154 0.250694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2188834 0.0686924 0.0589961 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3766.2610127730 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29254068 A.U. after 12 cycles Convg = 0.7990D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008417899 RMS 0.000939571 Step number 39 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 6.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00272 0.00439 0.00597 0.00850 Eigenvalues --- 0.01075 0.01233 0.01535 0.01800 0.02340 Eigenvalues --- 0.02557 0.02602 0.02650 0.02879 0.02903 Eigenvalues --- 0.03235 0.03344 0.03625 0.03813 0.03924 Eigenvalues --- 0.04441 0.05039 0.05198 0.05298 0.05346 Eigenvalues --- 0.05434 0.05522 0.05665 0.05808 0.05843 Eigenvalues --- 0.05952 0.06090 0.06307 0.06553 0.06791 Eigenvalues --- 0.07357 0.07733 0.08339 0.08930 0.11715 Eigenvalues --- 0.12435 0.13315 0.13835 0.14203 0.14343 Eigenvalues --- 0.14658 0.14782 0.15194 0.15323 0.15489 Eigenvalues --- 0.15919 0.15985 0.15996 0.16003 0.16005 Eigenvalues --- 0.16107 0.16186 0.16320 0.16766 0.17078 Eigenvalues --- 0.17194 0.17885 0.18753 0.19279 0.19873 Eigenvalues --- 0.20722 0.21604 0.21722 0.22201 0.22278 Eigenvalues --- 0.22581 0.22707 0.23314 0.24163 0.24623 Eigenvalues --- 0.24974 0.25029 0.25599 0.26008 0.27125 Eigenvalues --- 0.28031 0.28846 0.30049 0.32063 0.33780 Eigenvalues --- 0.33984 0.34266 0.34304 0.34393 0.34587 Eigenvalues --- 0.37574 0.39349 0.40230 0.41875 0.43715 Eigenvalues --- 0.46046 0.47880 0.48841 0.49931 0.51058 Eigenvalues --- 0.52180 0.53130 0.54573 0.56899 0.58615 Eigenvalues --- 0.60237 0.61066 0.61719 0.63646 0.67831 Eigenvalues --- 0.71063 0.73021 0.76983 0.77098 0.77652 Eigenvalues --- 0.80751 0.84589 0.90060 0.92311 0.94499 Eigenvalues --- 0.95851 0.96902 0.98409 1.00019 1.00184 Eigenvalues --- 1.00732 1.01812 1.28124 1.401211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.335 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07282 -0.12461 0.10144 -0.05019 -0.04640 DIIS coeff's: -0.01411 0.06106 Cosine: 0.987 > 0.560 Length: 0.906 GDIIS step was calculated using 7 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08575301 RMS(Int)= 0.00086521 Iteration 2 RMS(Cart)= 0.00219066 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04537 0.00025 -0.00009 -0.00098 -0.00106 3.04431 R2 3.09306 0.00439 -0.00040 -0.00011 -0.00050 3.09256 R3 2.99392 -0.00169 0.00028 0.00114 0.00141 2.99533 R4 2.78966 0.00123 0.00002 0.00102 0.00104 2.79070 R5 3.13607 0.00078 0.00040 0.00243 0.00284 3.13890 R6 3.01567 0.00111 0.00011 0.00128 0.00139 3.01706 R7 3.02945 -0.00081 -0.00040 -0.00152 -0.00192 3.02753 R8 2.78238 -0.00031 0.00008 0.00002 0.00010 2.78248 R9 3.07752 0.00112 0.00088 0.00539 0.00628 3.08380 R10 3.01457 -0.00227 0.00020 -0.00018 0.00002 3.01458 R11 3.02104 -0.00032 -0.00015 -0.00059 -0.00074 3.02030 R12 2.79933 0.00126 -0.00021 -0.00027 -0.00047 2.79886 R13 2.72901 0.00116 -0.00014 0.00084 0.00069 2.72970 R14 1.87527 0.00253 -0.00034 -0.00038 -0.00072 1.87455 R15 1.86273 0.00028 0.00039 0.00222 0.00261 1.86534 R16 1.83962 -0.00019 0.00005 0.00008 0.00012 1.83974 R17 1.83896 -0.00028 0.00007 0.00006 0.00013 1.83909 R18 2.65119 -0.00050 0.00008 -0.00001 0.00006 2.65125 R19 1.86430 -0.00002 0.00008 0.00013 0.00021 1.86452 R20 2.66868 -0.00143 0.00075 0.00023 0.00098 2.66966 R21 1.84890 -0.00148 0.00035 -0.00040 -0.00005 1.84884 R22 2.66371 0.00004 0.00028 0.00042 0.00070 2.66440 R23 2.71615 0.00087 -0.00001 0.00080 0.00079 2.71694 R24 2.34042 0.00057 0.00006 0.00009 0.00015 2.34057 R25 2.56844 -0.00026 -0.00011 -0.00046 -0.00057 2.56787 R26 1.90862 0.00011 -0.00007 0.00002 -0.00005 1.90856 R27 1.90405 0.00017 -0.00010 0.00003 -0.00007 1.90398 R28 2.79744 0.00243 -0.00017 0.00063 0.00047 2.79791 R29 2.69268 -0.00006 -0.00001 -0.00048 -0.00050 2.69218 R30 2.57301 -0.00100 0.00029 -0.00034 -0.00006 2.57295 R31 2.56452 -0.00068 -0.00007 -0.00041 -0.00049 2.56403 R32 2.50425 0.00053 -0.00013 0.00005 -0.00008 2.50417 R33 2.88889 -0.00029 -0.00004 -0.00236 -0.00240 2.88648 R34 2.07058 -0.00012 0.00011 0.00017 0.00027 2.07086 R35 2.07023 0.00014 -0.00004 0.00006 0.00003 2.07026 R36 2.93530 0.00095 0.00003 0.00014 0.00017 2.93547 R37 2.06860 0.00042 -0.00016 0.00031 0.00015 2.06875 R38 2.89058 -0.00016 -0.00047 -0.00051 -0.00097 2.88960 R39 2.06611 0.00005 0.00004 0.00030 0.00035 2.06646 R40 2.91478 -0.00026 0.00009 0.00037 0.00046 2.91524 R41 2.08062 0.00005 -0.00002 0.00025 0.00023 2.08085 R42 2.08142 0.00016 -0.00014 -0.00004 -0.00017 2.08125 R43 2.70626 -0.00074 0.00015 0.00016 0.00031 2.70657 R44 2.57100 0.00053 -0.00009 0.00017 0.00008 2.57108 R45 2.04845 -0.00107 0.00033 0.00004 0.00037 2.04882 R46 2.04640 0.00030 -0.00017 0.00015 -0.00002 2.04638 A1 1.76373 -0.00083 0.00059 0.00603 0.00663 1.77037 A2 1.84616 0.00010 -0.00004 0.00029 0.00024 1.84640 A3 1.98258 -0.00049 -0.00016 -0.00403 -0.00419 1.97840 A4 1.84303 0.00272 0.00003 0.00152 0.00156 1.84458 A5 1.97710 -0.00072 -0.00008 -0.00103 -0.00111 1.97600 A6 2.02629 -0.00058 -0.00026 -0.00148 -0.00174 2.02455 A7 1.69365 0.00010 -0.00009 0.00126 0.00117 1.69483 A8 1.81395 0.00062 -0.00025 -0.00123 -0.00149 1.81246 A9 1.97922 0.00024 -0.00073 0.00025 -0.00048 1.97873 A10 1.79801 0.00033 0.00058 0.00398 0.00456 1.80257 A11 2.06053 -0.00012 -0.00019 -0.00166 -0.00185 2.05867 A12 2.06692 -0.00092 0.00062 -0.00191 -0.00130 2.06562 A13 1.82081 -0.00068 0.00002 -0.00048 -0.00046 1.82035 A14 1.78045 0.00075 -0.00042 0.00081 0.00038 1.78083 A15 1.96743 0.00117 0.00011 -0.00018 -0.00007 1.96737 A16 1.83037 -0.00044 0.00024 -0.00318 -0.00294 1.82743 A17 1.99313 -0.00007 -0.00014 0.00241 0.00227 1.99540 A18 2.04569 -0.00073 0.00016 0.00025 0.00041 2.04610 A19 2.19413 -0.00174 0.00008 -0.00712 -0.00703 2.18710 A20 2.22171 0.00842 -0.00201 -0.00301 -0.00503 2.21668 A21 2.08844 -0.00128 -0.00048 -0.00451 -0.00499 2.08344 A22 1.97633 0.00120 -0.00057 -0.00393 -0.00450 1.97183 A23 1.93960 -0.00035 0.00062 -0.00025 0.00037 1.93997 A24 1.99940 0.00022 -0.00003 0.00018 0.00015 1.99955 A25 1.95742 0.00005 0.00018 0.00115 0.00133 1.95876 A26 1.82201 0.00030 0.00010 0.00286 0.00297 1.82497 A27 1.82730 0.00016 -0.00035 -0.00026 -0.00061 1.82669 A28 1.93957 0.00026 -0.00011 0.00036 0.00016 1.93973 A29 2.04771 0.00005 0.00024 0.00039 0.00060 2.04832 A30 2.11289 -0.00005 0.00029 0.00108 0.00134 2.11423 A31 2.06793 -0.00004 0.00018 0.00043 0.00059 2.06852 A32 2.03233 0.00213 -0.00064 0.00008 -0.00056 2.03178 A33 2.13354 -0.00155 0.00069 0.00013 0.00083 2.13436 A34 2.11610 -0.00059 -0.00003 -0.00005 -0.00009 2.11601 A35 2.09530 0.00036 -0.00014 -0.00003 -0.00019 2.09511 A36 1.87354 0.00207 -0.00091 0.00021 -0.00070 1.87284 A37 1.91936 -0.00108 0.00023 -0.00073 -0.00051 1.91886 A38 1.89244 -0.00027 0.00039 0.00052 0.00092 1.89336 A39 1.92032 -0.00031 -0.00018 0.00084 0.00066 1.92098 A40 1.95367 -0.00073 0.00053 -0.00172 -0.00119 1.95248 A41 1.90409 0.00030 -0.00006 0.00084 0.00079 1.90487 A42 1.90448 -0.00057 0.00064 -0.00155 -0.00090 1.90358 A43 1.86867 -0.00029 -0.00031 -0.00003 -0.00037 1.86830 A44 1.92139 -0.00010 -0.00016 0.00132 0.00118 1.92257 A45 1.98269 0.00130 -0.00024 0.00196 0.00174 1.98442 A46 1.86795 -0.00006 -0.00025 -0.00091 -0.00116 1.86679 A47 1.91881 -0.00030 0.00032 -0.00076 -0.00043 1.91837 A48 1.93244 0.00070 -0.00047 -0.00147 -0.00193 1.93051 A49 1.84670 -0.00032 0.00044 0.00092 0.00134 1.84804 A50 1.86496 0.00011 0.00038 0.00176 0.00214 1.86710 A51 1.96722 -0.00084 0.00060 0.00055 0.00116 1.96838 A52 1.90817 0.00037 -0.00089 -0.00059 -0.00149 1.90668 A53 1.94109 0.00001 -0.00002 -0.00108 -0.00110 1.94000 A54 1.98742 0.00104 -0.00039 0.00257 0.00219 1.98961 A55 1.90814 -0.00084 0.00030 -0.00060 -0.00029 1.90786 A56 1.95079 -0.00018 0.00033 -0.00133 -0.00100 1.94978 A57 1.77861 0.00002 -0.00010 -0.00057 -0.00070 1.77791 A58 1.90500 -0.00005 -0.00006 -0.00068 -0.00074 1.90426 A59 1.92650 0.00002 -0.00012 0.00071 0.00060 1.92710 A60 1.90629 -0.00074 0.00067 -0.00332 -0.00264 1.90365 A61 1.91335 0.00034 -0.00066 0.00106 0.00041 1.91375 A62 1.94405 0.00021 -0.00008 -0.00062 -0.00071 1.94334 A63 1.78348 0.00045 -0.00023 0.00157 0.00132 1.78481 A64 1.95891 -0.00006 -0.00011 0.00109 0.00099 1.95990 A65 1.95112 -0.00019 0.00039 0.00032 0.00072 1.95183 A66 2.06138 0.00085 -0.00012 -0.00029 -0.00041 2.06097 A67 2.15885 -0.00103 -0.00007 0.00008 0.00001 2.15886 A68 2.06288 0.00018 0.00019 0.00018 0.00036 2.06324 A69 2.03903 -0.00016 0.00017 -0.00024 -0.00006 2.03897 A70 2.09134 0.00058 -0.00020 0.00044 0.00024 2.09158 A71 2.15258 -0.00042 0.00003 -0.00019 -0.00017 2.15241 A72 2.10339 0.00079 -0.00022 0.00003 -0.00020 2.10319 A73 2.01890 -0.00033 0.00010 -0.00052 -0.00042 2.01848 A74 2.16089 -0.00046 0.00012 0.00048 0.00060 2.16149 A75 2.03583 -0.00031 0.00017 -0.00012 0.00004 2.03587 A76 2.13645 0.00026 -0.00044 -0.00084 -0.00128 2.13517 A77 2.11090 0.00006 0.00027 0.00095 0.00122 2.11212 D1 -2.11581 0.00238 0.00656 0.05677 0.06332 -2.05249 D2 2.24978 -0.00029 0.00629 0.05279 0.05908 2.30886 D3 0.00741 0.00074 0.00676 0.05734 0.06410 0.07150 D4 -1.74446 -0.00043 0.00600 0.03490 0.04089 -1.70357 D5 0.17556 0.00021 0.00620 0.03790 0.04410 0.21966 D6 2.41167 0.00104 0.00583 0.03645 0.04229 2.45396 D7 1.36864 0.00008 -0.00816 -0.05039 -0.05856 1.31008 D8 -0.49194 -0.00006 -0.00883 -0.05774 -0.06657 -0.55851 D9 -2.69833 -0.00091 -0.00857 -0.05658 -0.06515 -2.76348 D10 -2.47405 0.00035 -0.00453 -0.01397 -0.01850 -2.49255 D11 -0.63558 0.00085 -0.00399 -0.00967 -0.01367 -0.64925 D12 1.63199 0.00031 -0.00391 -0.01291 -0.01681 1.61517 D13 3.07740 0.00030 -0.00357 -0.01640 -0.01997 3.05744 D14 1.22537 -0.00044 -0.00338 -0.01624 -0.01963 1.20574 D15 -1.08896 0.00062 -0.00462 -0.01599 -0.02061 -1.10957 D16 0.90032 0.00021 -0.00731 -0.03722 -0.04453 0.85579 D17 2.65917 0.00059 -0.00731 -0.03504 -0.04235 2.61682 D18 -1.31344 0.00001 -0.00654 -0.03513 -0.04167 -1.35511 D19 -1.86039 -0.00078 0.00115 0.00433 0.00548 -1.85491 D20 2.52081 -0.00034 0.00103 0.00763 0.00866 2.52947 D21 0.31157 -0.00063 0.00105 0.00689 0.00794 0.31951 D22 -0.95053 0.00028 0.00079 0.00342 0.00421 -0.94632 D23 0.91455 0.00070 0.00041 0.00303 0.00344 0.91799 D24 -3.10594 -0.00066 0.00072 0.00253 0.00325 -3.10269 D25 -1.96426 -0.00006 0.00348 0.02870 0.03218 -1.93208 D26 2.42427 0.00055 0.00353 0.02993 0.03346 2.45774 D27 0.19311 0.00156 0.00339 0.02923 0.03263 0.22574 D28 2.99408 0.00005 -0.00144 0.01262 0.01118 3.00526 D29 0.90519 -0.00020 -0.00081 0.01190 0.01109 0.91628 D30 -1.17540 0.00022 -0.00111 0.01098 0.00987 -1.16553 D31 0.82605 0.00054 -0.00448 -0.01049 -0.01495 0.81109 D32 2.80217 0.00063 -0.00463 -0.01010 -0.01474 2.78743 D33 -1.34275 -0.00006 -0.00435 -0.01051 -0.01486 -1.35762 D34 2.56332 -0.00041 0.01095 -0.01065 0.00029 2.56361 D35 0.62246 -0.00073 0.01121 -0.01133 -0.00011 0.62235 D36 -1.54624 -0.00088 0.01124 -0.01206 -0.00082 -1.54706 D37 -2.23294 -0.00093 -0.00237 -0.01098 -0.01335 -2.24628 D38 -0.08019 0.00013 -0.00248 -0.00953 -0.01200 -0.09219 D39 2.00513 -0.00046 -0.00236 -0.00973 -0.01209 1.99304 D40 1.83376 -0.00073 0.00250 0.01083 0.01333 1.84709 D41 -0.30291 0.00009 0.00177 0.01043 0.01220 -0.29071 D42 -2.37296 0.00018 0.00139 0.01036 0.01174 -2.36122 D43 0.14770 0.00002 -0.00097 -0.00277 -0.00374 0.14396 D44 -3.01664 0.00023 -0.00112 -0.00203 -0.00316 -3.01980 D45 2.93486 -0.00012 0.00116 0.00323 0.00439 2.93925 D46 -0.22948 0.00009 0.00100 0.00397 0.00497 -0.22450 D47 -3.05658 0.00092 0.00349 0.00558 0.00905 -3.04753 D48 1.14325 0.00086 0.00359 0.00543 0.00903 1.15228 D49 -0.97791 0.00046 0.00351 0.00580 0.00931 -0.96860 D50 0.03264 0.00054 0.00408 0.00892 0.01298 0.04562 D51 -2.05072 0.00047 0.00418 0.00877 0.01296 -2.03776 D52 2.11131 0.00007 0.00410 0.00913 0.01323 2.12454 D53 -0.05936 -0.00018 -0.00041 -0.00331 -0.00374 -0.06310 D54 3.06960 0.00000 -0.00021 -0.00628 -0.00652 3.06308 D55 3.13404 0.00023 -0.00104 -0.00662 -0.00765 3.12639 D56 -0.02018 0.00041 -0.00084 -0.00959 -0.01043 -0.03061 D57 -3.08609 -0.00009 0.00023 0.00078 0.00100 -3.08510 D58 0.05309 0.00004 -0.00066 -0.00241 -0.00308 0.05001 D59 0.00064 -0.00041 0.00082 0.00428 0.00510 0.00574 D60 3.13982 -0.00028 -0.00007 0.00109 0.00103 3.14085 D61 -3.13015 0.00006 0.00042 0.00435 0.00476 -3.12539 D62 0.02483 -0.00015 0.00021 0.00750 0.00771 0.03254 D63 3.10681 0.00014 0.00028 0.00029 0.00057 3.10738 D64 -0.01116 -0.00009 0.00044 -0.00048 -0.00004 -0.01120 D65 0.85191 0.00094 0.00191 0.03440 0.03632 0.88823 D66 2.91663 0.00047 0.00255 0.03493 0.03747 2.95410 D67 -1.19824 0.00016 0.00228 0.03348 0.03575 -1.16249 D68 2.94019 0.00070 0.00153 0.03412 0.03567 2.97586 D69 -1.27827 0.00023 0.00217 0.03465 0.03681 -1.24146 D70 0.89004 -0.00008 0.00190 0.03320 0.03510 0.92514 D71 -1.22278 0.00038 0.00169 0.03462 0.03633 -1.18646 D72 0.84194 -0.00009 0.00233 0.03515 0.03747 0.87941 D73 3.01025 -0.00040 0.00207 0.03370 0.03576 3.04601 D74 2.47337 -0.00073 0.00217 0.00466 0.00682 2.48019 D75 0.42095 -0.00023 0.00205 0.00452 0.00657 0.42751 D76 -1.61658 -0.00024 0.00227 0.00427 0.00654 -1.61004 D77 -1.70616 -0.00085 0.00261 0.00391 0.00651 -1.69964 D78 2.52461 -0.00035 0.00249 0.00376 0.00625 2.53087 D79 0.48708 -0.00036 0.00271 0.00352 0.00623 0.49331 D80 0.38638 -0.00027 0.00236 0.00351 0.00587 0.39226 D81 -1.66604 0.00023 0.00224 0.00337 0.00562 -1.66042 D82 2.57962 0.00022 0.00246 0.00313 0.00559 2.58521 D83 -1.47265 -0.00040 0.00020 -0.00731 -0.00711 -1.47976 D84 0.55288 -0.00010 -0.00038 -0.00670 -0.00708 0.54579 D85 2.64564 -0.00009 -0.00011 -0.00486 -0.00496 2.64067 D86 2.69622 -0.00056 0.00014 -0.00644 -0.00629 2.68993 D87 -1.56143 -0.00026 -0.00044 -0.00582 -0.00627 -1.56770 D88 0.53133 -0.00025 -0.00016 -0.00398 -0.00415 0.52718 D89 0.54614 -0.00044 0.00089 -0.00525 -0.00437 0.54177 D90 2.57167 -0.00014 0.00031 -0.00464 -0.00434 2.56733 D91 -1.61876 -0.00013 0.00058 -0.00280 -0.00222 -1.62098 D92 -0.66488 -0.00126 -0.00021 -0.00369 -0.00389 -0.66877 D93 -2.68529 -0.00078 -0.00059 -0.00113 -0.00171 -2.68700 D94 1.49969 -0.00087 -0.00052 -0.00349 -0.00401 1.49568 D95 1.44370 -0.00043 -0.00057 -0.00130 -0.00187 1.44183 D96 -0.57671 0.00005 -0.00095 0.00126 0.00031 -0.57640 D97 -2.67491 -0.00004 -0.00088 -0.00111 -0.00199 -2.67690 D98 -2.81759 -0.00047 -0.00075 -0.00208 -0.00283 -2.82042 D99 1.44519 0.00001 -0.00113 0.00048 -0.00065 1.44454 D100 -0.65302 -0.00009 -0.00106 -0.00189 -0.00295 -0.65597 D101 -3.12577 -0.00012 -0.00030 -0.00565 -0.00594 -3.13172 D102 0.01958 -0.00014 0.00035 -0.00207 -0.00172 0.01787 D103 -0.00847 0.00010 -0.00046 -0.00487 -0.00532 -0.01379 D104 3.13688 0.00009 0.00019 -0.00128 -0.00109 3.13579 D105 0.01317 0.00016 -0.00018 0.00273 0.00255 0.01572 D106 -3.13212 0.00017 -0.00083 -0.00080 -0.00163 -3.13375 D107 -3.12580 0.00001 0.00078 0.00619 0.00697 -3.11883 D108 0.01209 0.00003 0.00013 0.00266 0.00279 0.01488 Item Value Threshold Converged? Maximum Force 0.008418 0.002500 NO RMS Force 0.000940 0.001667 YES Maximum Displacement 0.425276 0.010000 NO RMS Displacement 0.085338 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906500 0.000000 3 P 2.925078 5.179459 0.000000 4 O 1.610979 1.661037 3.656345 0.000000 5 O 1.636510 3.848209 1.631878 2.513709 0.000000 6 O 3.916524 1.596561 5.984185 2.442172 4.931554 7 O 1.585061 3.995031 3.071052 2.549003 2.567741 8 O 3.121620 1.602100 5.907924 2.568944 4.449315 9 O 3.780935 6.373044 1.595249 4.914065 2.548275 10 O 4.024726 5.632060 1.598275 4.332396 2.510991 11 O 9.138250 7.008087 11.335787 7.919480 10.421500 12 O 8.624611 6.250466 10.379735 7.142717 9.589810 13 O 6.047297 4.286266 7.909216 4.741123 7.175783 14 O 1.476773 3.157983 4.064401 2.581135 2.600847 15 O 3.715083 1.472426 5.506100 2.620615 4.151111 16 O 3.217742 5.375788 1.481094 3.728161 2.593029 17 O 8.913737 7.518708 11.156640 8.039047 10.362978 18 N 7.580462 7.657806 9.826650 7.567024 9.135006 19 N 6.661127 5.430034 8.875197 5.788278 8.086686 20 N 7.976926 7.266488 10.280552 7.490298 9.520863 21 C 5.251196 2.626389 7.411799 3.839183 6.303181 22 C 7.030649 5.333815 9.076417 5.870018 8.303129 23 C 6.236853 3.908417 8.129581 4.770115 7.247231 24 C 7.754865 5.612814 9.984137 6.528170 9.032499 25 C 7.612928 5.159519 9.635049 6.195920 8.692221 26 C 7.863634 6.734594 10.134028 7.116155 9.348494 27 C 7.017834 6.717825 9.309136 6.745132 8.574412 28 C 5.468150 4.683487 7.716814 4.788268 6.937617 29 C 5.630096 5.416087 7.915399 5.330368 7.170117 30 H 2.173479 4.484977 2.555420 2.884209 2.589799 31 H 2.670614 2.163883 5.514826 2.655468 3.990573 32 H 4.076209 6.536747 2.187224 5.227595 2.724302 33 H 4.440352 5.735821 2.162977 4.451585 3.113846 34 H 9.295673 7.400284 11.519726 8.184724 10.648314 35 H 9.337624 7.004920 11.190020 7.909295 10.385881 36 H 8.589767 8.589054 10.819646 8.549935 10.144151 37 H 7.190029 7.643068 9.327083 7.375050 8.702541 38 H 5.686523 2.831773 7.721574 4.244752 6.557181 39 H 5.399526 2.916400 7.854131 4.202341 6.636320 40 H 7.840567 6.271750 9.685296 6.675255 9.051372 41 H 6.427957 4.151283 7.973654 4.868389 7.224302 42 H 7.443471 5.303518 9.889698 6.337657 8.807949 43 H 7.882807 5.214443 10.002815 6.475659 8.935624 44 H 4.631454 3.760309 6.807444 3.793316 6.024575 45 H 4.938882 5.247205 7.185154 4.921358 6.473913 6 7 8 9 10 6 O 0.000000 7 O 4.528920 0.000000 8 O 2.508154 4.070120 0.000000 9 O 7.333202 3.810973 6.842249 0.000000 10 O 6.438740 4.496631 6.645981 2.528565 0.000000 11 O 5.640826 9.208915 6.925503 12.656615 11.908601 12 O 4.779493 8.885212 6.764839 11.854916 10.630181 13 O 2.727486 6.042773 4.686553 9.298008 8.471978 14 O 4.422166 2.597190 2.716590 4.527043 5.106383 15 O 2.630770 5.059862 2.641059 6.668702 5.580816 16 O 5.815352 2.689918 6.097506 2.585567 2.629566 17 O 6.261568 8.580063 7.110841 12.308336 12.040469 18 N 7.101759 6.783361 6.719560 10.473631 11.162670 19 N 4.212108 6.346749 5.128580 10.040109 9.771250 20 N 6.320273 7.407922 6.562627 11.215979 11.402999 21 C 1.444497 5.875860 3.124064 8.747832 7.796688 22 C 3.873452 6.910118 5.385943 10.389541 9.754380 23 C 2.394247 6.581313 4.489294 9.557587 8.488147 24 C 4.256592 7.892239 5.563039 11.296213 10.565047 25 C 3.769427 7.960189 5.487319 11.039504 9.992521 26 C 5.586620 7.454167 6.241358 11.221010 11.106032 27 C 5.979066 6.343746 5.927174 10.136510 10.530064 28 C 3.708604 5.051965 4.295801 8.800279 8.727792 29 C 4.743096 4.990469 4.739244 8.799135 9.109478 30 H 4.881701 0.991971 4.834179 3.439117 3.976199 31 H 3.338224 3.719789 0.987097 6.260179 6.349435 32 H 7.652831 4.411697 6.977739 0.973550 2.701536 33 H 6.327456 4.793914 6.899986 3.312215 0.973205 34 H 6.045510 9.217326 7.193143 12.790836 12.203203 35 H 5.535971 9.527460 7.361860 12.640452 11.510483 36 H 7.969559 7.781990 7.637936 11.457858 12.156080 37 H 7.243227 6.281852 6.691169 9.855090 10.734509 38 H 2.089802 6.528912 3.505578 9.061205 7.915692 39 H 2.071247 5.990215 2.808504 9.076627 8.391603 40 H 4.754806 7.587067 6.422736 11.027451 10.338830 41 H 2.684843 6.804196 5.059524 9.477344 8.153777 42 H 4.167211 7.663350 4.976164 11.113115 10.544092 43 H 4.047923 8.415882 5.475105 11.375326 10.293481 44 H 2.749687 4.341400 3.642577 7.979195 7.734015 45 H 4.851621 4.167618 4.514862 7.943204 8.480566 11 12 13 14 15 11 O 0.000000 12 O 2.630199 0.000000 13 O 3.553082 3.007290 0.000000 14 O 9.363631 9.115992 6.648006 0.000000 15 O 7.810607 6.738590 5.305526 3.853005 0.000000 16 O 10.778052 9.892739 7.287770 4.565870 5.994830 17 O 2.678530 4.827444 4.064482 9.113879 8.680187 18 N 6.862124 8.485974 6.200780 7.511356 9.085958 19 N 3.364601 4.458111 2.354568 6.971568 6.700359 20 N 4.694122 6.529675 4.736520 8.060532 8.617651 21 C 4.540899 3.717129 2.438505 5.532660 3.284900 22 C 2.480713 3.003872 1.409942 7.466881 6.406284 23 C 3.602257 2.397002 1.437740 6.732281 4.595033 24 C 1.402980 2.416895 2.384314 7.990383 6.465058 25 C 2.404116 1.412721 2.368280 7.952401 5.731669 26 C 3.404081 5.190940 3.663256 8.053450 8.001434 27 C 5.615301 7.134911 4.870403 7.072037 8.135864 28 C 4.620495 5.356950 2.675298 5.790779 6.080098 29 C 5.640391 6.667827 4.032942 5.793581 6.864739 30 H 9.586918 9.079242 6.258712 3.422206 5.456106 31 H 7.846634 7.739116 5.550570 1.881895 3.013030 32 H 13.099055 12.267356 9.803495 4.590064 6.655571 33 H 11.648343 10.229690 8.172716 5.663558 5.700695 34 H 0.986659 3.451529 3.811214 9.511883 8.337084 35 H 2.018555 0.978365 3.531985 9.768593 7.559073 36 H 7.100611 8.935245 6.860656 8.502883 10.004732 37 H 7.673741 9.116584 6.625429 7.111438 9.083217 38 H 5.083505 3.940962 3.377674 5.899965 2.961979 39 H 4.285901 4.114990 2.789296 5.428675 3.712373 40 H 2.549174 3.038075 2.061567 8.386376 7.322950 41 H 4.349008 2.485803 2.044753 7.092263 4.628315 42 H 2.079422 3.348053 2.902617 7.483931 6.177345 43 H 2.904018 2.083600 3.301565 8.072381 5.572476 44 H 4.947398 5.145297 2.223017 5.109855 5.156856 45 H 6.630313 7.463596 4.664888 5.074636 6.710991 16 17 18 19 20 16 O 0.000000 17 O 10.403746 0.000000 18 N 9.071101 4.574805 0.000000 19 N 8.161793 2.285839 4.054852 0.000000 20 N 9.503934 2.289018 2.286404 2.387119 0.000000 21 C 7.253997 5.634536 7.266651 3.942064 6.116160 22 C 8.403876 2.677603 5.530871 1.480591 3.711211 23 C 7.734605 4.901749 7.293474 3.452738 5.801115 24 C 9.486143 2.916862 6.327832 2.540467 4.385533 25 C 9.245618 4.400819 7.611147 3.681106 5.803166 26 C 9.380524 1.238575 3.542432 1.424638 1.356826 27 C 8.549163 3.474400 1.358856 2.696219 1.325149 28 C 7.015422 3.529602 3.622890 1.361547 2.772633 29 C 7.192056 4.027699 2.415489 2.363373 2.427499 30 H 1.804688 8.987604 7.349176 6.749487 7.901180 31 H 5.842144 7.852602 6.921464 5.848245 7.072436 32 H 3.436029 12.859987 11.055026 10.587727 11.792813 33 H 2.687952 11.853379 11.255066 9.616170 11.348656 34 H 10.879464 1.778433 6.184005 3.025271 3.942966 35 H 10.657112 4.391619 8.419567 4.502974 6.326571 36 H 10.033371 4.635705 1.009968 4.599831 2.442274 37 H 8.576019 5.477176 1.007544 4.665787 3.206209 38 H 7.730287 6.519391 8.298846 4.982991 7.133623 39 H 7.715620 5.172239 6.620066 3.586947 5.515286 40 H 8.891346 2.582721 5.882103 2.082344 3.931634 41 H 7.576335 5.761677 8.174776 4.330829 6.712863 42 H 9.494722 3.089457 5.928427 2.594287 4.165008 43 H 9.764050 5.094950 8.207172 4.471329 6.462064 44 H 6.155278 4.360476 4.560663 2.075402 3.853840 45 H 6.492393 5.110524 2.700569 3.350401 3.405018 21 22 23 24 25 21 C 0.000000 22 C 3.311923 0.000000 23 C 1.527462 2.348846 0.000000 24 C 3.199411 1.553382 2.391656 0.000000 25 C 2.545585 2.403839 1.529111 1.542681 0.000000 26 C 5.192877 2.469471 4.670743 3.110675 4.539026 27 C 6.052965 4.172909 5.973482 5.017852 6.279446 28 C 3.882798 2.489932 3.785105 3.583831 4.447427 29 C 5.048816 3.735465 5.119216 4.733819 5.732946 30 H 6.281798 7.210921 6.838570 8.291270 8.277788 31 H 4.094505 6.242987 5.439911 6.493151 6.468532 32 H 9.026703 10.910518 9.946340 11.717581 11.406601 33 H 7.660162 9.493023 8.198252 10.343029 9.707589 34 H 5.089700 2.504068 4.184268 1.907352 3.211010 35 H 4.423468 3.124776 3.152985 2.349587 1.911190 36 H 8.029310 6.035722 7.961173 6.753291 8.131103 37 H 7.589917 6.136124 7.727038 7.021663 8.206781 38 H 1.095849 4.237673 2.163914 3.862454 2.887190 39 H 1.095532 3.251354 2.186312 2.946699 2.753573 40 H 4.249135 1.094733 3.049572 2.184015 2.941108 41 H 2.151747 3.148101 1.093522 3.311010 2.177339 42 H 3.090974 2.178357 2.824659 1.101138 2.185733 43 H 2.642802 3.360875 2.197476 2.203748 1.101348 44 H 3.194244 2.636700 3.228193 3.732390 4.219992 45 H 5.415204 4.618602 5.686689 5.627442 6.482737 26 27 28 29 30 26 C 0.000000 27 C 2.323190 0.000000 28 C 2.428017 2.377053 0.000000 29 C 2.791363 1.432257 1.360556 0.000000 30 H 7.893015 6.876972 5.503393 5.526280 0.000000 31 H 6.906844 6.292377 4.877763 5.097428 4.565634 32 H 11.781525 10.717328 9.357493 9.374268 4.187763 33 H 10.972783 10.547245 8.649589 9.130890 4.160961 34 H 2.703079 4.992278 4.362752 5.225757 9.604293 35 H 4.972384 7.093930 5.582906 6.821904 9.755396 36 H 3.797040 2.031742 4.405617 3.315106 8.327749 37 H 4.376634 2.068212 3.969527 2.630411 6.846352 38 H 6.179350 7.102356 4.972211 6.112975 6.918490 39 H 4.689712 5.459191 3.541585 4.571385 6.537928 40 H 2.670839 4.559621 3.174253 4.305089 7.785685 41 H 5.571331 6.856303 4.592953 5.932833 6.923626 42 H 3.081759 4.694103 3.438194 4.429738 8.181647 43 H 5.256865 6.920016 5.159393 6.379422 8.801933 44 H 3.379826 3.398459 1.084188 2.160938 4.741908 45 H 3.873975 2.209801 2.131225 1.082896 4.756112 31 32 33 34 35 31 H 0.000000 32 H 6.333059 0.000000 33 H 6.732930 3.620235 0.000000 34 H 8.062893 13.277252 11.959847 0.000000 35 H 8.335382 13.070865 11.123054 2.838307 0.000000 36 H 7.865359 12.047486 12.232031 6.328925 8.765569 37 H 6.760130 10.445499 10.878205 7.046922 9.132724 38 H 4.434223 9.245291 7.781758 5.764687 4.704690 39 H 3.787024 9.336119 8.351847 4.743585 4.632730 40 H 7.262432 11.605583 9.999303 2.418017 2.991048 41 H 5.968792 9.870106 7.761929 4.977098 3.408468 42 H 5.874997 11.480617 10.422323 2.404664 3.316616 43 H 6.458194 11.656955 10.063006 3.795861 2.480062 44 H 4.261140 8.521259 7.632418 4.885631 5.555460 45 H 4.675827 8.520905 8.581260 6.271114 7.708288 36 37 38 39 40 36 H 0.000000 37 H 1.734020 0.000000 38 H 9.054348 8.619031 0.000000 39 H 7.354637 6.985590 1.785605 0.000000 40 H 6.274098 6.527306 5.114416 4.305681 0.000000 41 H 8.859620 8.559330 2.443666 3.075828 3.598435 42 H 6.379939 6.609817 3.749001 2.475644 3.031463 43 H 8.728356 8.801954 2.620908 2.723497 3.984420 44 H 5.406153 4.759200 4.274527 3.082625 3.399955 45 H 3.698776 2.496896 6.441533 4.981629 5.224998 41 42 43 44 45 41 H 0.000000 42 H 3.874267 0.000000 43 H 2.768669 2.428276 0.000000 44 H 3.908672 3.659580 4.913292 0.000000 45 H 6.426809 5.275101 7.082638 2.522555 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.134529 0.542609 0.712005 2 15 0 -1.136543 -1.510874 1.200882 3 15 0 -5.425570 0.276961 -1.087062 4 8 0 -2.126924 -0.612228 0.215679 5 8 0 -4.582220 -0.075714 0.264754 6 8 0 0.110116 -1.591909 0.206757 7 8 0 -2.881117 1.778064 -0.248126 8 8 0 -0.652215 -0.465402 2.314048 9 8 0 -6.631723 1.185730 -0.573101 10 8 0 -6.098170 -1.130084 -1.436797 11 8 0 5.737377 -1.465152 -0.163090 12 8 0 4.294453 -3.359350 -1.280198 13 8 0 2.370630 -1.048719 -1.219496 14 8 0 -3.041454 0.818193 2.159847 15 8 0 -1.746978 -2.774411 1.646841 16 8 0 -4.589746 0.907659 -2.134563 17 8 0 5.676189 1.194869 -0.471426 18 7 0 3.116338 4.829699 0.607469 19 7 0 3.404987 0.937422 -0.491935 20 7 0 4.413803 3.033803 0.042680 21 6 0 1.334056 -2.214836 0.654534 22 6 0 3.620933 -0.449041 -0.964416 23 6 0 2.259956 -2.319298 -0.555812 24 6 0 4.357485 -1.351320 0.063389 25 6 0 3.686414 -2.719394 -0.177236 26 6 0 4.572720 1.730571 -0.299823 27 6 0 3.198019 3.528025 0.226072 28 6 0 2.160272 1.456075 -0.303538 29 6 0 2.002493 2.755141 0.068816 30 1 0 -3.273944 1.654151 -1.150533 31 1 0 -1.416429 0.032196 2.691850 32 1 0 -7.162844 0.788290 0.139466 33 1 0 -5.723674 -1.527012 -2.242606 34 1 0 6.039738 -0.539663 -0.322912 35 1 0 5.238699 -3.110052 -1.221479 36 1 0 3.970089 5.369256 0.602573 37 1 0 2.236745 5.321002 0.598479 38 1 0 1.121337 -3.213485 1.052448 39 1 0 1.768079 -1.596858 1.448208 40 1 0 4.203811 -0.384240 -1.888805 41 1 0 1.831874 -3.020362 -1.277646 42 1 0 4.140014 -0.990469 1.080737 43 1 0 3.717485 -3.354628 0.721920 44 1 0 1.336185 0.772857 -0.475460 45 1 0 1.016728 3.174204 0.227933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2216000 0.0672840 0.0578465 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3756.7142755310 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29282751 A.U. after 12 cycles Convg = 0.5806D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004798162 RMS 0.000769730 Step number 40 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00226 0.00429 0.00609 0.00874 Eigenvalues --- 0.01079 0.01228 0.01532 0.01800 0.02277 Eigenvalues --- 0.02539 0.02580 0.02647 0.02875 0.02894 Eigenvalues --- 0.03234 0.03352 0.03451 0.03618 0.03820 Eigenvalues --- 0.04449 0.04883 0.05184 0.05213 0.05343 Eigenvalues --- 0.05444 0.05469 0.05547 0.05697 0.05857 Eigenvalues --- 0.05970 0.06088 0.06320 0.06525 0.06790 Eigenvalues --- 0.07306 0.07739 0.08011 0.08906 0.11696 Eigenvalues --- 0.11759 0.13294 0.13802 0.14203 0.14344 Eigenvalues --- 0.14584 0.14787 0.15208 0.15371 0.15633 Eigenvalues --- 0.15924 0.15991 0.15999 0.16004 0.16090 Eigenvalues --- 0.16112 0.16147 0.16344 0.16890 0.17062 Eigenvalues --- 0.17414 0.17743 0.18775 0.19214 0.19888 Eigenvalues --- 0.20902 0.21380 0.21751 0.22075 0.22361 Eigenvalues --- 0.22455 0.22712 0.23290 0.23669 0.24574 Eigenvalues --- 0.24890 0.25019 0.25072 0.25987 0.27103 Eigenvalues --- 0.28676 0.29933 0.30556 0.33745 0.33983 Eigenvalues --- 0.34260 0.34302 0.34382 0.34585 0.37145 Eigenvalues --- 0.38963 0.39573 0.40528 0.42254 0.44226 Eigenvalues --- 0.45893 0.47869 0.48806 0.49502 0.51201 Eigenvalues --- 0.51795 0.53133 0.53859 0.56714 0.58615 Eigenvalues --- 0.59574 0.61065 0.61695 0.63852 0.67771 Eigenvalues --- 0.71798 0.73681 0.76997 0.77102 0.77722 Eigenvalues --- 0.79681 0.83557 0.89225 0.92005 0.93928 Eigenvalues --- 0.95652 0.97161 0.98426 0.99669 1.00122 Eigenvalues --- 1.00424 1.01801 1.23076 1.312671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.489 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.10167 -0.66820 -1.19482 -0.85231 1.48860 DIIS coeff's: -0.31804 0.44311 Cosine: 0.653 > 0.560 Length: 1.576 GDIIS step was calculated using 7 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.16114288 RMS(Int)= 0.00403764 Iteration 2 RMS(Cart)= 0.00952803 RMS(Int)= 0.00009130 Iteration 3 RMS(Cart)= 0.00005541 RMS(Int)= 0.00008925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04431 0.00123 0.00131 -0.00078 0.00053 3.04484 R2 3.09256 0.00286 0.00397 -0.00088 0.00309 3.09565 R3 2.99533 -0.00217 0.00429 -0.00015 0.00413 2.99947 R4 2.79070 0.00122 0.00041 0.00101 0.00142 2.79212 R5 3.13890 0.00183 -0.00098 0.00213 0.00115 3.14006 R6 3.01706 0.00097 0.00177 0.00108 0.00285 3.01991 R7 3.02753 -0.00109 0.00172 -0.00277 -0.00105 3.02648 R8 2.78248 -0.00017 -0.00052 0.00015 -0.00036 2.78212 R9 3.08380 -0.00037 0.00375 0.00589 0.00964 3.09344 R10 3.01458 -0.00231 -0.00160 -0.00201 -0.00361 3.01097 R11 3.02030 -0.00017 0.00228 -0.00075 0.00153 3.02183 R12 2.79886 0.00107 0.00056 -0.00044 0.00012 2.79898 R13 2.72970 0.00126 0.00339 0.00113 0.00452 2.73422 R14 1.87455 0.00201 0.00081 -0.00058 0.00023 1.87478 R15 1.86534 0.00036 -0.00038 0.00260 0.00223 1.86757 R16 1.83974 -0.00027 0.00017 -0.00056 -0.00039 1.83935 R17 1.83909 -0.00031 -0.00006 -0.00011 -0.00017 1.83892 R18 2.65125 -0.00065 0.00001 -0.00142 -0.00141 2.64984 R19 1.86452 -0.00021 0.00064 -0.00186 -0.00123 1.86329 R20 2.66966 -0.00154 -0.00072 -0.00171 -0.00243 2.66722 R21 1.84884 -0.00140 -0.00100 -0.00181 -0.00281 1.84603 R22 2.66440 0.00001 -0.00032 0.00039 0.00001 2.66442 R23 2.71694 0.00093 0.00214 0.00307 0.00513 2.72207 R24 2.34057 0.00051 0.00112 -0.00082 0.00030 2.34087 R25 2.56787 -0.00015 -0.00037 -0.00053 -0.00090 2.56696 R26 1.90856 0.00012 0.00036 0.00001 0.00037 1.90893 R27 1.90398 0.00016 0.00046 -0.00002 0.00044 1.90442 R28 2.79791 0.00191 0.00369 0.00187 0.00555 2.80347 R29 2.69218 0.00011 -0.00139 0.00079 -0.00061 2.69156 R30 2.57295 -0.00114 -0.00177 -0.00037 -0.00214 2.57082 R31 2.56403 -0.00048 -0.00188 0.00042 -0.00146 2.56257 R32 2.50417 0.00054 0.00124 -0.00015 0.00109 2.50526 R33 2.88648 -0.00014 -0.00448 -0.00582 -0.01030 2.87618 R34 2.07086 -0.00017 -0.00049 0.00031 -0.00018 2.07068 R35 2.07026 0.00009 0.00023 0.00005 0.00029 2.07054 R36 2.93547 0.00057 0.00132 -0.00339 -0.00203 2.93344 R37 2.06875 0.00040 0.00081 0.00123 0.00204 2.07079 R38 2.88960 0.00012 0.00162 0.00003 0.00164 2.89124 R39 2.06646 -0.00003 0.00077 -0.00020 0.00057 2.06702 R40 2.91524 -0.00068 0.00101 -0.00208 -0.00099 2.91425 R41 2.08085 0.00004 0.00018 0.00033 0.00051 2.08136 R42 2.08125 0.00013 -0.00009 -0.00021 -0.00031 2.08094 R43 2.70657 -0.00074 -0.00074 -0.00052 -0.00125 2.70532 R44 2.57108 0.00050 0.00055 0.00051 0.00106 2.57214 R45 2.04882 -0.00118 -0.00102 -0.00098 -0.00200 2.04681 R46 2.04638 0.00028 0.00073 0.00012 0.00085 2.04722 A1 1.77037 -0.00094 0.00144 0.00070 0.00226 1.77263 A2 1.84640 -0.00026 -0.00547 -0.00206 -0.00733 1.83907 A3 1.97840 0.00107 0.00166 0.00421 0.00594 1.98434 A4 1.84458 0.00132 -0.00334 0.00037 -0.00282 1.84176 A5 1.97600 -0.00090 -0.00131 -0.00752 -0.00884 1.96716 A6 2.02455 -0.00032 0.00547 0.00395 0.00945 2.03400 A7 1.69483 -0.00038 0.00600 -0.00270 0.00328 1.69810 A8 1.81246 0.00240 0.00660 0.00774 0.01429 1.82675 A9 1.97873 -0.00047 -0.00017 -0.00375 -0.00386 1.97487 A10 1.80257 -0.00043 -0.00297 0.00137 -0.00160 1.80097 A11 2.05867 -0.00013 0.00023 -0.00105 -0.00069 2.05799 A12 2.06562 -0.00066 -0.00701 -0.00078 -0.00776 2.05786 A13 1.82035 -0.00063 -0.00874 0.00167 -0.00703 1.81332 A14 1.78083 0.00094 0.00724 -0.00087 0.00635 1.78718 A15 1.96737 0.00023 0.00111 -0.00080 0.00033 1.96770 A16 1.82743 -0.00049 -0.00150 -0.00558 -0.00710 1.82033 A17 1.99540 -0.00008 0.00218 0.00519 0.00738 2.00278 A18 2.04610 0.00002 -0.00091 -0.00020 -0.00110 2.04500 A19 2.18710 0.00265 -0.00247 0.01574 0.01327 2.20037 A20 2.21668 0.00480 -0.00205 0.00497 0.00291 2.21959 A21 2.08344 -0.00110 -0.00752 -0.00354 -0.01106 2.07238 A22 1.97183 0.00067 -0.00492 -0.00428 -0.00920 1.96263 A23 1.93997 -0.00027 -0.00310 0.01239 0.00928 1.94925 A24 1.99955 0.00014 -0.00005 -0.00054 -0.00059 1.99896 A25 1.95876 0.00002 -0.00286 0.00428 0.00142 1.96018 A26 1.82497 -0.00017 0.00526 0.00294 0.00820 1.83317 A27 1.82669 0.00026 0.00078 0.00106 0.00185 1.82853 A28 1.93973 0.00016 0.00179 -0.00002 0.00098 1.94071 A29 2.04832 0.00006 -0.00120 0.00051 -0.00039 2.04793 A30 2.11423 -0.00010 -0.00081 0.00117 0.00066 2.11489 A31 2.06852 -0.00001 -0.00175 0.00112 -0.00031 2.06821 A32 2.03178 0.00174 0.00035 0.00223 0.00266 2.03444 A33 2.13436 -0.00132 -0.00078 -0.00125 -0.00195 2.13241 A34 2.11601 -0.00044 -0.00011 -0.00155 -0.00162 2.11438 A35 2.09511 0.00034 0.00000 0.00064 0.00059 2.09570 A36 1.87284 0.00213 0.00548 -0.00479 0.00068 1.87352 A37 1.91886 -0.00113 -0.00639 0.00116 -0.00519 1.91366 A38 1.89336 -0.00029 0.00072 0.00412 0.00482 1.89819 A39 1.92098 -0.00040 0.00221 0.00181 0.00402 1.92499 A40 1.95248 -0.00061 -0.00384 -0.00334 -0.00719 1.94529 A41 1.90487 0.00029 0.00166 0.00107 0.00275 1.90762 A42 1.90358 -0.00029 -0.00398 0.00110 -0.00276 1.90083 A43 1.86830 -0.00020 0.00080 -0.00233 -0.00184 1.86645 A44 1.92257 -0.00011 0.00307 0.00087 0.00399 1.92657 A45 1.98442 0.00085 0.00566 0.00100 0.00679 1.99121 A46 1.86679 -0.00003 -0.00406 0.00371 -0.00040 1.86639 A47 1.91837 -0.00023 -0.00141 -0.00431 -0.00564 1.91273 A48 1.93051 0.00080 -0.00124 -0.00384 -0.00491 1.92560 A49 1.84804 -0.00046 0.00128 0.00146 0.00242 1.85046 A50 1.86710 0.00007 0.00171 0.00255 0.00445 1.87155 A51 1.96838 -0.00066 -0.00160 0.00469 0.00322 1.97159 A52 1.90668 0.00030 0.00323 -0.00058 0.00261 1.90929 A53 1.94000 -0.00001 -0.00344 -0.00439 -0.00782 1.93217 A54 1.98961 0.00073 0.00682 0.00150 0.00841 1.99802 A55 1.90786 -0.00077 -0.00436 -0.00100 -0.00527 1.90258 A56 1.94978 -0.00008 -0.00252 0.00251 -0.00006 1.94972 A57 1.77791 0.00010 -0.00132 -0.00028 -0.00181 1.77611 A58 1.90426 0.00001 -0.00015 -0.00194 -0.00209 1.90217 A59 1.92710 0.00001 0.00165 -0.00114 0.00056 1.92766 A60 1.90365 -0.00051 -0.00444 -0.00376 -0.00816 1.89549 A61 1.91375 0.00009 0.00201 0.00047 0.00255 1.91630 A62 1.94334 0.00023 -0.00213 0.00133 -0.00085 1.94248 A63 1.78481 0.00044 0.00431 -0.00011 0.00398 1.78879 A64 1.95990 -0.00011 0.00129 0.00131 0.00269 1.96259 A65 1.95183 -0.00015 -0.00061 0.00052 -0.00004 1.95179 A66 2.06097 0.00086 -0.00112 0.00274 0.00163 2.06260 A67 2.15886 -0.00088 0.00062 -0.00273 -0.00210 2.15676 A68 2.06324 0.00002 0.00042 -0.00010 0.00028 2.06352 A69 2.03897 -0.00012 -0.00098 -0.00017 -0.00114 2.03782 A70 2.09158 0.00050 0.00171 0.00037 0.00209 2.09367 A71 2.15241 -0.00037 -0.00069 -0.00015 -0.00086 2.15155 A72 2.10319 0.00073 0.00032 0.00185 0.00215 2.10534 A73 2.01848 -0.00028 0.00040 -0.00102 -0.00061 2.01787 A74 2.16149 -0.00045 -0.00077 -0.00081 -0.00157 2.15992 A75 2.03587 -0.00028 -0.00040 -0.00094 -0.00136 2.03451 A76 2.13517 0.00028 0.00003 -0.00027 -0.00025 2.13492 A77 2.11212 0.00000 0.00032 0.00119 0.00150 2.11362 D1 -2.05249 0.00145 -0.07868 0.06782 -0.01096 -2.06345 D2 2.30886 0.00045 -0.07430 0.06782 -0.00640 2.30246 D3 0.07150 0.00031 -0.07852 0.06136 -0.01714 0.05436 D4 -1.70357 0.00011 -0.01110 0.06462 0.05361 -1.64995 D5 0.21966 -0.00009 -0.01702 0.06275 0.04560 0.26526 D6 2.45396 -0.00011 -0.01342 0.06292 0.04953 2.50349 D7 1.31008 -0.00059 0.10125 -0.03649 0.06476 1.37484 D8 -0.55851 0.00004 0.10268 -0.03662 0.06609 -0.49242 D9 -2.76348 0.00038 0.10321 -0.02980 0.07338 -2.69010 D10 -2.49255 -0.00026 0.08491 -0.01143 0.07344 -2.41911 D11 -0.64925 -0.00034 0.08483 -0.00924 0.07563 -0.57362 D12 1.61517 0.00033 0.08085 -0.00686 0.07399 1.68916 D13 3.05744 0.00146 -0.01758 -0.01637 -0.03386 3.02357 D14 1.20574 -0.00086 -0.02545 -0.02398 -0.04943 1.15631 D15 -1.10957 0.00057 -0.01322 -0.02333 -0.03664 -1.14620 D16 0.85579 0.00062 0.03639 -0.03983 -0.00347 0.85232 D17 2.61682 0.00078 0.04364 -0.04008 0.00369 2.62051 D18 -1.35511 -0.00034 0.03600 -0.04088 -0.00498 -1.36009 D19 -1.85491 -0.00101 -0.11142 -0.03274 -0.14415 -1.99906 D20 2.52947 -0.00061 -0.10949 -0.02695 -0.13645 2.39302 D21 0.31951 -0.00141 -0.11399 -0.02565 -0.13963 0.17988 D22 -0.94632 -0.00018 -0.00301 0.00987 0.00681 -0.93952 D23 0.91799 0.00045 0.00124 0.00759 0.00886 0.92685 D24 -3.10269 0.00002 0.00039 0.00655 0.00696 -3.09573 D25 -1.93208 0.00021 -0.02234 0.04726 0.02489 -1.90719 D26 2.45774 0.00072 -0.01503 0.04751 0.03252 2.49025 D27 0.22574 0.00123 -0.01597 0.04546 0.02949 0.25523 D28 3.00526 -0.00006 0.06401 0.04136 0.10538 3.11065 D29 0.91628 -0.00020 0.06172 0.04138 0.10308 1.01936 D30 -1.16553 0.00028 0.06296 0.03692 0.09989 -1.06563 D31 0.81109 0.00059 -0.00881 -0.02585 -0.03458 0.77652 D32 2.78743 0.00064 -0.00931 -0.02598 -0.03537 2.75205 D33 -1.35762 0.00007 -0.01191 -0.02644 -0.03835 -1.39597 D34 2.56361 -0.00042 -0.05205 0.01009 -0.04208 2.52154 D35 0.62235 -0.00072 -0.05586 0.01193 -0.04383 0.57852 D36 -1.54706 -0.00075 -0.05502 0.01000 -0.04501 -1.59207 D37 -2.24628 -0.00066 -0.02494 -0.03142 -0.05635 -2.30263 D38 -0.09219 0.00008 -0.01993 -0.03097 -0.05088 -0.14307 D39 1.99304 -0.00038 -0.01944 -0.03706 -0.05654 1.93650 D40 1.84709 -0.00051 0.02195 0.03135 0.05327 1.90036 D41 -0.29071 0.00012 0.02380 0.02695 0.05069 -0.24002 D42 -2.36122 0.00034 0.02623 0.03004 0.05633 -2.30489 D43 0.14396 0.00002 0.00373 -0.00473 -0.00095 0.14301 D44 -3.01980 0.00024 0.00656 -0.00233 0.00428 -3.01552 D45 2.93925 -0.00014 -0.00559 0.00449 -0.00114 2.93811 D46 -0.22450 0.00008 -0.00276 0.00689 0.00408 -0.22042 D47 -3.04753 0.00079 0.00849 0.01336 0.02173 -3.02580 D48 1.15228 0.00070 0.00663 0.01489 0.02163 1.17391 D49 -0.96860 0.00048 0.00764 0.01708 0.02476 -0.94385 D50 0.04562 0.00042 0.00390 -0.00004 0.00372 0.04934 D51 -2.03776 0.00033 0.00204 0.00149 0.00362 -2.03414 D52 2.12454 0.00010 0.00305 0.00369 0.00675 2.13129 D53 -0.06310 -0.00022 -0.01056 -0.01085 -0.02139 -0.08449 D54 3.06308 0.00013 -0.01401 -0.01741 -0.03139 3.03169 D55 3.12639 0.00018 -0.00595 0.00239 -0.00357 3.12282 D56 -0.03061 0.00053 -0.00940 -0.00417 -0.01357 -0.04418 D57 -3.08510 -0.00012 0.00509 0.01019 0.01530 -3.06980 D58 0.05001 0.00005 -0.00144 0.01257 0.01115 0.06116 D59 0.00574 -0.00046 0.00034 -0.00374 -0.00340 0.00234 D60 3.14085 -0.00029 -0.00620 -0.00136 -0.00755 3.13330 D61 -3.12539 0.00014 0.00678 0.00071 0.00749 -3.11790 D62 0.03254 -0.00025 0.01041 0.00761 0.01804 0.05058 D63 3.10738 0.00016 0.00004 -0.00098 -0.00094 3.10645 D64 -0.01120 -0.00008 -0.00292 -0.00348 -0.00639 -0.01760 D65 0.88823 0.00096 0.05607 0.05178 0.10795 0.99618 D66 2.95410 0.00049 0.05578 0.05408 0.10977 3.06386 D67 -1.16249 0.00023 0.05251 0.05128 0.10385 -1.05864 D68 2.97586 0.00065 0.05296 0.05134 0.10437 3.08023 D69 -1.24146 0.00018 0.05267 0.05364 0.10618 -1.13528 D70 0.92514 -0.00008 0.04940 0.05083 0.10026 1.02541 D71 -1.18646 0.00033 0.05401 0.05169 0.10578 -1.08068 D72 0.87941 -0.00014 0.05372 0.05399 0.10759 0.98700 D73 3.04601 -0.00040 0.05046 0.05119 0.10168 -3.13550 D74 2.48019 -0.00059 0.00499 0.02189 0.02684 2.50703 D75 0.42751 -0.00008 0.00777 0.02255 0.03029 0.45780 D76 -1.61004 -0.00014 0.00661 0.02477 0.03139 -1.57866 D77 -1.69964 -0.00058 0.00403 0.02228 0.02629 -1.67336 D78 2.53087 -0.00006 0.00681 0.02294 0.02973 2.56060 D79 0.49331 -0.00012 0.00564 0.02517 0.03083 0.52414 D80 0.39226 -0.00021 0.00163 0.02463 0.02627 0.41853 D81 -1.66042 0.00031 0.00441 0.02529 0.02972 -1.63070 D82 2.58521 0.00024 0.00325 0.02752 0.03082 2.61602 D83 -1.47976 -0.00016 -0.01948 -0.01042 -0.02986 -1.50962 D84 0.54579 -0.00005 -0.01689 -0.01148 -0.02839 0.51741 D85 2.64067 -0.00001 -0.01442 -0.01029 -0.02471 2.61597 D86 2.68993 -0.00046 -0.01791 -0.00940 -0.02729 2.66264 D87 -1.56770 -0.00034 -0.01533 -0.01046 -0.02582 -1.59352 D88 0.52718 -0.00031 -0.01286 -0.00927 -0.02214 0.50504 D89 0.54177 -0.00035 -0.01838 -0.00878 -0.02717 0.51460 D90 2.56733 -0.00024 -0.01579 -0.00984 -0.02570 2.54163 D91 -1.62098 -0.00020 -0.01333 -0.00866 -0.02202 -1.64299 D92 -0.66877 -0.00094 -0.00176 -0.01210 -0.01388 -0.68265 D93 -2.68700 -0.00062 0.00027 -0.00795 -0.00762 -2.69462 D94 1.49568 -0.00068 -0.00349 -0.00969 -0.01315 1.48253 D95 1.44183 -0.00039 0.00340 -0.01098 -0.00754 1.43430 D96 -0.57640 -0.00008 0.00542 -0.00683 -0.00128 -0.57768 D97 -2.67690 -0.00014 0.00166 -0.00857 -0.00681 -2.68371 D98 -2.82042 -0.00033 0.00324 -0.01381 -0.01062 -2.83104 D99 1.44454 -0.00001 0.00527 -0.00967 -0.00437 1.44017 D100 -0.65597 -0.00007 0.00151 -0.01140 -0.00990 -0.66586 D101 -3.13172 -0.00008 -0.00910 -0.00691 -0.01601 3.13546 D102 0.01787 -0.00015 -0.00181 -0.00457 -0.00637 0.01150 D103 -0.01379 0.00016 -0.00607 -0.00435 -0.01042 -0.02422 D104 3.13579 0.00010 0.00122 -0.00201 -0.00078 3.13501 D105 0.01572 0.00012 0.00705 0.00772 0.01478 0.03050 D106 -3.13375 0.00018 -0.00015 0.00540 0.00526 -3.12849 D107 -3.11883 -0.00007 0.01414 0.00514 0.01928 -3.09955 D108 0.01488 -0.00000 0.00694 0.00282 0.00976 0.02464 Item Value Threshold Converged? Maximum Force 0.004798 0.002500 NO RMS Force 0.000770 0.001667 YES Maximum Displacement 0.608767 0.010000 NO RMS Displacement 0.159481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.917199 0.000000 3 P 2.933231 5.165872 0.000000 4 O 1.611258 1.661646 3.636325 0.000000 5 O 1.638147 3.864370 1.636979 2.517525 0.000000 6 O 3.901333 1.598069 5.971313 2.447277 4.950132 7 O 1.587249 3.994386 3.083096 2.543878 2.568034 8 O 3.130828 1.601543 5.903813 2.583306 4.441843 9 O 3.850935 6.393498 1.593337 4.933168 2.543854 10 O 3.993966 5.525969 1.599082 4.224236 2.522057 11 O 9.162278 7.033874 11.439080 8.003971 10.500293 12 O 8.561684 6.231405 10.366855 7.127176 9.604701 13 O 5.998734 4.297786 7.997475 4.796806 7.239014 14 O 1.477525 3.184246 4.079238 2.587008 2.595279 15 O 3.757105 1.472233 5.499686 2.617667 4.196869 16 O 3.208907 5.391819 1.481158 3.741024 2.597702 17 O 9.036254 7.635796 11.411204 8.247879 10.547171 18 N 7.881305 7.898305 10.303700 7.948054 9.474975 19 N 6.766976 5.549879 9.130303 6.005486 8.269112 20 N 8.187262 7.452942 10.645615 7.793600 9.783119 21 C 5.225041 2.621225 7.402938 3.840914 6.320079 22 C 7.050420 5.385074 9.225399 5.987328 8.411076 23 C 6.186264 3.907316 8.142697 4.776243 7.278940 24 C 7.774861 5.643717 10.080620 6.613039 9.108434 25 C 7.582920 5.156137 9.649228 6.210584 8.722726 26 C 8.011761 6.876874 10.426969 7.361094 9.558850 27 C 7.264430 6.928794 9.723843 7.088492 8.870183 28 C 5.610276 4.839349 8.026632 5.062651 7.158576 29 C 5.856027 5.617405 8.316783 5.672763 7.455091 30 H 2.169405 4.506519 2.524845 2.902961 2.561923 31 H 2.700575 2.170541 5.524023 2.680216 3.981433 32 H 4.143508 6.534491 2.184941 5.224600 2.713544 33 H 4.368037 5.577995 2.164590 4.296850 3.114328 34 H 9.352207 7.454426 11.674232 8.310230 10.761866 35 H 9.280347 6.991206 11.187927 7.905360 10.402870 36 H 8.888908 8.827431 11.294851 8.924172 10.482424 37 H 7.512442 7.891423 9.842625 7.773224 9.065432 38 H 5.709296 2.861544 7.731383 4.265495 6.615255 39 H 5.334245 2.867983 7.810259 4.176365 6.596098 40 H 7.845123 6.310256 9.834817 6.777967 9.157401 41 H 6.350283 4.150430 7.951344 4.838473 7.248239 42 H 7.488735 5.340209 9.994238 6.438832 8.884654 43 H 7.859403 5.200525 9.984482 6.472636 8.947280 44 H 4.719323 3.891159 7.073482 4.037387 6.213603 45 H 5.205730 5.465198 7.639905 5.300144 6.794785 6 7 8 9 10 6 O 0.000000 7 O 4.482302 0.000000 8 O 2.507308 4.109158 0.000000 9 O 7.355365 3.934474 6.891061 0.000000 10 O 6.331232 4.459826 6.558589 2.520758 0.000000 11 O 5.709552 9.237719 6.892763 12.793273 11.924692 12 O 4.753989 8.752560 6.700703 11.862941 10.548683 13 O 2.779414 5.939504 4.567769 9.397547 8.525368 14 O 4.407668 2.607332 2.717783 4.609426 5.106471 15 O 2.631376 5.077616 2.634295 6.677202 5.478004 16 O 5.833170 2.652377 6.119141 2.590110 2.629439 17 O 6.432439 8.743118 7.140296 12.604908 12.222421 18 N 7.382273 7.224297 6.857683 11.017379 11.577738 19 N 4.402291 6.482260 5.118798 10.323068 9.969489 20 N 6.560713 7.703466 6.649135 11.632106 11.701189 21 C 1.446889 5.816872 3.085229 8.768972 7.700883 22 C 3.977466 6.914829 5.324580 10.560862 9.848837 23 C 2.392290 6.466548 4.417051 9.590973 8.440534 24 C 4.334934 7.911447 5.525830 11.423563 10.579118 25 C 3.778273 7.889360 5.439085 11.079951 9.925430 26 C 5.789214 7.655692 6.279533 11.554570 11.332301 27 C 6.242405 6.700740 6.023534 10.602159 10.883160 28 C 3.941128 5.241448 4.289409 9.132034 8.989094 29 C 5.004049 5.320752 4.793010 9.235528 9.456916 30 H 4.887989 0.992093 4.890483 3.493403 3.904135 31 H 3.343297 3.799292 0.988276 6.325581 6.285156 32 H 7.652372 4.534615 7.004006 0.973342 2.694655 33 H 6.163574 4.702364 6.763693 3.314240 0.973116 34 H 6.146784 9.291638 7.180231 12.982686 12.273993 35 H 5.524730 9.410206 7.301702 12.662185 11.437936 36 H 8.245280 8.215850 7.785150 12.006570 12.567575 37 H 7.525060 6.764704 6.829071 10.441448 11.194134 38 H 2.088104 6.505658 3.520830 9.099881 7.829060 39 H 2.076924 5.928913 2.718894 9.067035 8.258732 40 H 4.829845 7.562690 6.353017 11.198181 10.443000 41 H 2.634744 6.616308 4.994415 9.470196 8.088415 42 H 4.266186 7.739172 4.957086 11.254979 10.551896 43 H 4.042329 8.363131 5.451530 11.388238 10.173306 44 H 2.968140 4.440185 3.575144 8.253211 7.965031 45 H 5.117290 4.577413 4.572504 8.432781 8.884500 11 12 13 14 15 11 O 0.000000 12 O 2.631396 0.000000 13 O 3.562717 3.022251 0.000000 14 O 9.313074 9.032171 6.510254 0.000000 15 O 7.812714 6.749807 5.362913 3.935885 0.000000 16 O 10.942066 9.902236 7.413071 4.547549 6.017831 17 O 2.693472 4.817171 4.069931 9.107060 8.768924 18 N 6.873514 8.489394 6.195091 7.612574 9.288764 19 N 3.364215 4.457178 2.354685 6.928358 6.806627 20 N 4.706976 6.525861 4.732361 8.102769 8.768733 21 C 4.553612 3.702228 2.432021 5.496911 3.292458 22 C 2.485910 2.997296 1.409950 7.380419 6.465617 23 C 3.603972 2.389728 1.440457 6.650813 4.637643 24 C 1.402235 2.417586 2.381815 7.937029 6.479620 25 C 2.398600 1.411434 2.373274 7.893150 5.737591 26 C 3.413056 5.185243 3.663467 8.052141 8.115671 27 C 5.624346 7.137595 4.865771 7.124949 8.312212 28 C 4.617110 5.363116 2.671887 5.748110 6.222831 29 C 5.641376 6.675131 4.028856 5.805263 7.039691 30 H 9.720848 9.029933 6.288926 3.415621 5.475826 31 H 7.808990 7.676674 5.433070 1.900437 3.014838 32 H 13.193791 12.256436 9.876160 4.684677 6.640685 33 H 11.629364 10.102463 8.206860 5.620682 5.547708 34 H 0.986011 3.435478 3.815155 9.475009 8.363954 35 H 2.011598 0.976879 3.520061 9.680863 7.567175 36 H 7.114178 8.932133 6.851964 8.613451 10.203819 37 H 7.683710 9.120947 6.618377 7.218225 9.299276 38 H 5.028624 3.892790 3.379915 5.942636 3.006614 39 H 4.330899 4.140370 2.727576 5.333564 3.658423 40 H 2.557478 3.005890 2.065208 8.285431 7.378764 41 H 4.336249 2.460909 2.050580 7.011806 4.712945 42 H 2.078940 3.349981 2.883598 7.452602 6.171785 43 H 2.892050 2.081761 3.302089 8.044242 5.546756 44 H 4.940826 5.156066 2.218202 5.016606 5.295361 45 H 6.629689 7.474572 4.660455 5.094151 6.905978 16 17 18 19 20 16 O 0.000000 17 O 10.731005 0.000000 18 N 9.632288 4.572171 0.000000 19 N 8.486940 2.286795 4.055187 0.000000 20 N 9.949348 2.287182 2.285683 2.386378 0.000000 21 C 7.275420 5.704547 7.396272 4.011297 6.224145 22 C 8.606858 2.684943 5.532799 1.483531 3.713250 23 C 7.769993 4.923417 7.341822 3.479629 5.838407 24 C 9.638200 2.942953 6.357394 2.547614 4.415230 25 C 9.294534 4.415476 7.648047 3.693763 5.831563 26 C 9.749168 1.238733 3.541353 1.424314 1.356051 27 C 9.047987 3.473936 1.358379 2.696987 1.325727 28 C 7.399631 3.528447 3.622693 1.360417 2.770042 29 C 7.678046 4.027515 2.415963 2.364333 2.426853 30 H 1.744984 9.284485 7.925525 7.031251 8.337106 31 H 5.873382 7.873360 7.051931 5.828097 7.147821 32 H 3.438711 13.107178 11.538288 10.823808 12.153782 33 H 2.691890 12.013524 11.658698 9.799435 11.631221 34 H 11.099885 1.792620 6.193343 3.023422 3.954047 35 H 10.682322 4.348722 8.385924 4.467429 6.287308 36 H 10.591157 4.631089 1.010161 4.598269 2.440510 37 H 9.176219 5.475945 1.007776 4.667084 3.206124 38 H 7.761519 6.537769 8.414313 5.022015 7.208185 39 H 7.715800 5.245972 6.705414 3.611456 5.600768 40 H 9.091821 2.580055 5.870832 2.085383 3.919464 41 H 7.549106 5.755096 8.204013 4.342821 6.724666 42 H 9.664648 3.145187 5.990560 2.609122 4.231058 43 H 9.783086 5.121587 8.270033 4.490688 6.511891 44 H 6.486054 4.359114 4.559200 2.073158 3.850021 45 H 7.035181 5.110729 2.701872 3.351778 3.404953 21 22 23 24 25 21 C 0.000000 22 C 3.335363 0.000000 23 C 1.522010 2.351891 0.000000 24 C 3.219508 1.552308 2.395757 0.000000 25 C 2.544487 2.400835 1.529981 1.542155 0.000000 26 C 5.277123 2.473750 4.699548 3.133735 4.558164 27 C 6.168692 4.175552 6.016886 5.042851 6.310588 28 C 3.965593 2.490226 3.820907 3.587106 4.464800 29 C 5.151787 3.737650 5.161412 4.746088 5.758276 30 H 6.282732 7.349156 6.811625 8.412951 8.288171 31 H 4.060627 6.177871 5.372473 6.451410 6.420881 32 H 9.024408 11.044817 9.960617 11.806106 11.420755 33 H 7.511963 9.566091 8.108072 10.321493 9.594010 34 H 5.118008 2.505749 4.185880 1.911994 3.204457 35 H 4.413823 3.088005 3.136964 2.338115 1.910322 36 H 8.159016 6.035152 8.005496 6.785642 8.166568 37 H 7.717346 6.137787 7.774871 7.047982 8.242463 38 H 1.095754 4.231524 2.161960 3.824689 2.839734 39 H 1.095684 3.249029 2.176486 2.986387 2.791032 40 H 4.253347 1.095815 3.031953 2.179731 2.919462 41 H 2.149094 3.135570 1.093822 3.304612 2.172713 42 H 3.117644 2.176064 2.827104 1.101409 2.185883 43 H 2.641340 3.359412 2.200027 2.203131 1.101186 44 H 3.256712 2.634438 3.260608 3.726287 4.232513 45 H 5.517359 4.620692 5.730583 5.636785 6.508711 26 27 28 29 30 26 C 0.000000 27 C 2.323413 0.000000 28 C 2.425646 2.375960 0.000000 29 C 2.790918 1.431595 1.361120 0.000000 30 H 8.235066 7.377228 5.851080 6.009183 0.000000 31 H 6.934102 6.376420 4.857153 5.134982 4.643213 32 H 12.063915 11.124763 9.639679 9.753036 4.234103 33 H 11.181580 10.889159 8.902268 9.471475 4.052323 34 H 2.710586 5.000086 4.358823 5.226597 9.794459 35 H 4.931946 7.060210 5.554191 6.793208 9.726687 36 H 3.794600 2.031237 4.403621 3.314996 8.896354 37 H 4.376670 2.068346 3.970604 2.632196 7.465698 38 H 6.222682 7.198419 5.044545 6.208899 6.933822 39 H 4.756296 5.529363 3.543511 4.599679 6.538534 40 H 2.665912 4.552680 3.177278 4.306097 7.902876 41 H 5.575983 6.881614 4.624227 5.968186 6.811365 42 H 3.132941 4.746388 3.441711 4.451904 8.348680 43 H 5.289845 6.971728 5.184254 6.418263 8.808561 44 H 3.376684 3.395799 1.083128 2.159655 5.009157 45 H 3.873952 2.209426 2.132998 1.083345 5.315921 31 32 33 34 35 31 H 0.000000 32 H 6.377107 0.000000 33 H 6.625082 3.620226 0.000000 34 H 8.044134 13.423955 11.999938 0.000000 35 H 8.274080 13.070558 11.006728 2.800191 0.000000 36 H 8.007279 12.536762 12.630311 6.340042 8.725747 37 H 6.892159 10.969588 11.329757 7.055526 9.099662 38 H 4.457120 9.264920 7.632812 5.728531 4.657626 39 H 3.695623 9.295466 8.173937 4.797336 4.667560 40 H 7.190626 11.741557 10.086146 2.419327 2.923405 41 H 5.910720 9.858830 7.648436 4.956715 3.373447 42 H 5.847649 11.577227 10.392381 2.425051 3.316286 43 H 6.434382 11.642114 9.886904 3.791322 2.496260 44 H 4.183247 8.752070 7.857596 4.878736 5.533429 45 H 4.716623 8.948816 8.981719 6.271005 7.683478 36 37 38 39 40 36 H 0.000000 37 H 1.734224 0.000000 38 H 9.164418 8.742680 0.000000 39 H 7.452753 7.056173 1.787394 0.000000 40 H 6.256380 6.518135 5.090268 4.297199 0.000000 41 H 8.879021 8.591896 2.480343 3.071572 3.553685 42 H 6.452373 6.663720 3.708335 2.527189 3.033208 43 H 8.793060 8.862697 2.552046 2.788964 3.965312 44 H 5.402602 4.758558 4.346086 3.033480 3.404841 45 H 3.699999 2.499654 6.551405 4.992950 5.228123 41 42 43 44 45 41 H 0.000000 42 H 3.873239 0.000000 43 H 2.774063 2.430954 0.000000 44 H 3.949440 3.640845 4.928269 0.000000 45 H 6.471073 5.288844 7.121499 2.522796 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.141020 0.681684 0.605364 2 15 0 -1.221950 -1.426500 1.224061 3 15 0 -5.554785 0.280035 -1.012122 4 8 0 -2.244249 -0.597241 0.210008 5 8 0 -4.655466 0.113811 0.345559 6 8 0 -0.024289 -1.626961 0.185192 7 8 0 -2.883939 1.746961 -0.542876 8 8 0 -0.654087 -0.313622 2.226047 9 8 0 -6.778793 1.190070 -0.551292 10 8 0 -6.189293 -1.177648 -1.184239 11 8 0 5.676533 -1.699289 -0.122006 12 8 0 4.107537 -3.466988 -1.278612 13 8 0 2.334613 -1.022528 -1.154728 14 8 0 -2.935706 1.144607 1.993394 15 8 0 -1.836616 -2.630150 1.807912 16 8 0 -4.776781 0.817918 -2.151955 17 8 0 5.823957 0.964650 -0.491449 18 7 0 3.570779 4.812019 0.521314 19 7 0 3.539098 0.876887 -0.457603 20 7 0 4.713476 2.906901 -0.016379 21 6 0 1.218042 -2.198751 0.657590 22 6 0 3.634651 -0.528767 -0.922220 23 6 0 2.149819 -2.312290 -0.540498 24 6 0 4.307502 -1.488192 0.095834 25 6 0 3.548518 -2.805201 -0.164305 26 6 0 4.766572 1.584693 -0.312728 27 6 0 3.543249 3.495566 0.187566 28 6 0 2.343374 1.492940 -0.253990 29 6 0 2.291065 2.808240 0.092273 30 1 0 -3.400754 1.548744 -1.366199 31 1 0 -1.379116 0.241437 2.604110 32 1 0 -7.263261 0.853897 0.223094 33 1 0 -5.809760 -1.658844 -1.940121 34 1 0 6.047446 -0.804150 -0.304673 35 1 0 5.059294 -3.249330 -1.245802 36 1 0 4.461561 5.285457 0.468491 37 1 0 2.730109 5.367794 0.521662 38 1 0 1.028186 -3.189003 1.086580 39 1 0 1.636235 -1.543653 1.429913 40 1 0 4.211344 -0.518501 -1.853956 41 1 0 1.697991 -2.966993 -1.291271 42 1 0 4.108629 -1.124605 1.116303 43 1 0 3.540301 -3.455465 0.724346 44 1 0 1.466855 0.872719 -0.396137 45 1 0 1.343667 3.303403 0.268014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2242039 0.0650980 0.0560322 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3737.7097508023 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29312163 A.U. after 12 cycles Convg = 0.7391D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012010973 RMS 0.001197477 Step number 41 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.73D+01 RLast= 5.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00244 0.00421 0.00608 0.00828 Eigenvalues --- 0.01072 0.01219 0.01524 0.01815 0.02184 Eigenvalues --- 0.02500 0.02572 0.02646 0.02814 0.02887 Eigenvalues --- 0.02981 0.03238 0.03379 0.03612 0.03807 Eigenvalues --- 0.04435 0.04725 0.05152 0.05202 0.05327 Eigenvalues --- 0.05438 0.05513 0.05670 0.05710 0.05861 Eigenvalues --- 0.06012 0.06097 0.06296 0.06524 0.06799 Eigenvalues --- 0.07315 0.07735 0.07950 0.08899 0.11712 Eigenvalues --- 0.11956 0.13445 0.13801 0.14201 0.14322 Eigenvalues --- 0.14586 0.14817 0.15222 0.15312 0.15574 Eigenvalues --- 0.15926 0.15981 0.16000 0.16005 0.16041 Eigenvalues --- 0.16095 0.16338 0.16478 0.16879 0.17041 Eigenvalues --- 0.17379 0.17707 0.18772 0.19199 0.19957 Eigenvalues --- 0.20874 0.21452 0.21707 0.21968 0.22450 Eigenvalues --- 0.22501 0.23145 0.23264 0.23710 0.24639 Eigenvalues --- 0.24882 0.25022 0.25115 0.25998 0.27229 Eigenvalues --- 0.28604 0.29927 0.30625 0.33731 0.33986 Eigenvalues --- 0.34256 0.34301 0.34382 0.34584 0.36742 Eigenvalues --- 0.37927 0.39090 0.40068 0.41592 0.44138 Eigenvalues --- 0.45904 0.47931 0.48823 0.49371 0.51041 Eigenvalues --- 0.51784 0.53131 0.53438 0.56751 0.58614 Eigenvalues --- 0.59654 0.61066 0.61699 0.64156 0.67770 Eigenvalues --- 0.70825 0.73398 0.77005 0.77179 0.78596 Eigenvalues --- 0.79812 0.85070 0.88353 0.92263 0.94056 Eigenvalues --- 0.95775 0.97290 0.98482 0.99735 1.00129 Eigenvalues --- 1.00511 1.01802 1.21290 1.284711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81780 1.04578 -0.19821 -1.22414 -0.41804 DIIS coeff's: 0.98726 -0.01045 Cosine: 0.756 > 0.560 Length: 1.140 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.21733039 RMS(Int)= 0.00586370 Iteration 2 RMS(Cart)= 0.01526999 RMS(Int)= 0.00012220 Iteration 3 RMS(Cart)= 0.00010349 RMS(Int)= 0.00010588 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04484 0.00156 -0.00215 0.00047 -0.00168 3.04316 R2 3.09565 0.00464 -0.00376 0.00093 -0.00283 3.09282 R3 2.99947 -0.00463 0.00081 -0.00346 -0.00265 2.99682 R4 2.79212 0.00018 0.00177 0.00072 0.00250 2.79461 R5 3.14006 -0.00020 0.00372 0.00241 0.00612 3.14618 R6 3.01991 0.00026 0.00035 0.00192 0.00227 3.02218 R7 3.02648 -0.00086 -0.00170 -0.00445 -0.00615 3.02033 R8 2.78212 0.00043 0.00019 0.00040 0.00058 2.78270 R9 3.09344 -0.00263 0.00703 0.00161 0.00864 3.10208 R10 3.01097 -0.00192 0.00135 -0.00397 -0.00262 3.00835 R11 3.02183 -0.00043 -0.00103 -0.00171 -0.00274 3.01909 R12 2.79898 0.00112 -0.00128 0.00053 -0.00076 2.79823 R13 2.73422 0.00067 -0.00019 0.00235 0.00216 2.73639 R14 1.87478 0.00341 -0.00248 0.00153 -0.00095 1.87384 R15 1.86757 -0.00144 0.00343 0.00125 0.00468 1.87225 R16 1.83935 -0.00013 0.00034 -0.00093 -0.00059 1.83876 R17 1.83892 -0.00019 0.00013 -0.00067 -0.00054 1.83838 R18 2.64984 -0.00010 -0.00055 0.00045 -0.00010 2.64974 R19 1.86329 0.00048 0.00040 -0.00034 0.00006 1.86335 R20 2.66722 -0.00025 -0.00030 -0.00130 -0.00160 2.66563 R21 1.84603 0.00036 -0.00031 -0.00055 -0.00086 1.84517 R22 2.66442 -0.00044 -0.00030 -0.00018 -0.00054 2.66388 R23 2.72207 0.00044 -0.00102 0.00406 0.00295 2.72502 R24 2.34087 0.00061 -0.00020 -0.00016 -0.00036 2.34051 R25 2.56696 0.00017 -0.00022 -0.00095 -0.00117 2.56579 R26 1.90893 -0.00003 0.00010 -0.00032 -0.00022 1.90871 R27 1.90442 -0.00004 0.00011 -0.00036 -0.00025 1.90417 R28 2.80347 -0.00110 -0.00063 0.00228 0.00165 2.80512 R29 2.69156 -0.00019 -0.00039 -0.00039 -0.00080 2.69076 R30 2.57082 -0.00048 -0.00033 -0.00121 -0.00155 2.56927 R31 2.56257 0.00011 -0.00006 -0.00037 -0.00043 2.56213 R32 2.50526 0.00038 -0.00009 0.00045 0.00037 2.50563 R33 2.87618 0.00092 -0.00013 -0.00335 -0.00348 2.87270 R34 2.07068 -0.00011 -0.00017 0.00000 -0.00016 2.07051 R35 2.07054 -0.00006 0.00019 -0.00002 0.00017 2.07071 R36 2.93344 -0.00054 0.00108 -0.00268 -0.00154 2.93190 R37 2.07079 -0.00002 0.00040 0.00071 0.00111 2.07190 R38 2.89124 0.00062 0.00071 0.00235 0.00306 2.89430 R39 2.06702 -0.00018 0.00047 -0.00019 0.00028 2.06730 R40 2.91425 -0.00053 0.00063 -0.00206 -0.00135 2.91290 R41 2.08136 -0.00001 0.00018 0.00010 0.00028 2.08164 R42 2.08094 0.00001 0.00001 -0.00026 -0.00024 2.08070 R43 2.70532 0.00000 0.00020 -0.00086 -0.00065 2.70467 R44 2.57214 -0.00012 -0.00008 0.00065 0.00058 2.57272 R45 2.04681 -0.00052 0.00014 -0.00145 -0.00131 2.04551 R46 2.04722 -0.00010 0.00046 -0.00044 0.00002 2.04725 A1 1.77263 -0.00250 0.01077 -0.00054 0.01026 1.78290 A2 1.83907 0.00105 -0.00038 0.00252 0.00218 1.84125 A3 1.98434 0.00019 -0.00170 0.00228 0.00061 1.98495 A4 1.84176 0.00517 0.00062 0.00022 0.00085 1.84261 A5 1.96716 -0.00181 -0.00005 -0.00649 -0.00661 1.96055 A6 2.03400 -0.00177 -0.00696 0.00199 -0.00499 2.02901 A7 1.69810 0.00085 -0.00105 0.00094 -0.00017 1.69793 A8 1.82675 -0.00095 0.00007 0.00118 0.00123 1.82798 A9 1.97487 -0.00045 0.00096 -0.00568 -0.00473 1.97014 A10 1.80097 -0.00086 0.00504 0.00157 0.00660 1.80758 A11 2.05799 -0.00006 -0.00397 -0.00060 -0.00453 2.05346 A12 2.05786 0.00127 -0.00069 0.00275 0.00209 2.05995 A13 1.81332 -0.00074 -0.00244 0.00001 -0.00241 1.81091 A14 1.78718 0.00073 0.00171 0.00536 0.00704 1.79422 A15 1.96770 0.00138 -0.00222 -0.00581 -0.00802 1.95967 A16 1.82033 0.00044 -0.00385 -0.00365 -0.00749 1.81284 A17 2.00278 -0.00065 0.00143 0.00275 0.00419 2.00697 A18 2.04500 -0.00107 0.00458 0.00155 0.00615 2.05115 A19 2.20037 0.00045 -0.00185 0.00887 0.00702 2.20739 A20 2.21959 0.01201 -0.01055 0.00343 -0.00712 2.21248 A21 2.07238 0.00075 -0.00298 -0.00186 -0.00484 2.06754 A22 1.96263 0.00358 -0.00397 0.00003 -0.00394 1.95869 A23 1.94925 -0.00080 -0.00892 0.00748 -0.00144 1.94781 A24 1.99896 0.00011 -0.00093 0.00085 -0.00007 1.99889 A25 1.96018 0.00019 0.00001 0.00336 0.00337 1.96355 A26 1.83317 -0.00119 0.00029 0.00455 0.00484 1.83801 A27 1.82853 -0.00009 0.00019 0.00092 0.00111 1.82965 A28 1.94071 0.00015 0.00158 -0.00026 0.00024 1.94095 A29 2.04793 0.00013 0.00020 0.00108 0.00135 2.04928 A30 2.11489 -0.00021 0.00102 0.00056 0.00165 2.11654 A31 2.06821 0.00003 0.00042 0.00084 0.00134 2.06955 A32 2.03444 -0.00088 0.00116 0.00069 0.00196 2.03639 A33 2.13241 0.00046 -0.00141 -0.00001 -0.00133 2.13108 A34 2.11438 0.00042 0.00051 -0.00125 -0.00073 2.11365 A35 2.09570 -0.00003 -0.00013 0.00079 0.00060 2.09631 A36 1.87352 0.00081 0.00285 -0.00085 0.00200 1.87553 A37 1.91366 -0.00042 -0.00240 -0.00269 -0.00506 1.90860 A38 1.89819 -0.00018 -0.00017 0.00454 0.00437 1.90255 A39 1.92499 -0.00017 -0.00087 0.00115 0.00029 1.92529 A40 1.94529 -0.00010 0.00002 -0.00278 -0.00278 1.94252 A41 1.90762 0.00006 0.00051 0.00062 0.00114 1.90876 A42 1.90083 0.00040 -0.00471 0.00222 -0.00229 1.89854 A43 1.86645 0.00007 0.00034 -0.00149 -0.00156 1.86490 A44 1.92657 0.00001 0.00178 0.00181 0.00367 1.93024 A45 1.99121 -0.00080 0.00405 -0.00077 0.00341 1.99463 A46 1.86639 -0.00006 -0.00164 0.00100 -0.00071 1.86568 A47 1.91273 0.00040 0.00018 -0.00263 -0.00235 1.91039 A48 1.92560 0.00047 0.00028 -0.00318 -0.00270 1.92289 A49 1.85046 -0.00055 0.00100 0.00085 0.00140 1.85186 A50 1.87155 -0.00009 0.00024 0.00183 0.00226 1.87381 A51 1.97159 0.00009 -0.00030 0.00667 0.00657 1.97816 A52 1.90929 -0.00004 0.00051 -0.00051 -0.00007 1.90921 A53 1.93217 0.00010 -0.00176 -0.00589 -0.00763 1.92454 A54 1.99802 -0.00057 0.00264 0.00017 0.00294 2.00097 A55 1.90258 0.00028 -0.00210 -0.00100 -0.00296 1.89962 A56 1.94972 0.00009 -0.00092 0.00410 0.00310 1.95282 A57 1.77611 0.00011 -0.00149 -0.00065 -0.00242 1.77369 A58 1.90217 0.00016 0.00099 -0.00154 -0.00054 1.90163 A59 1.92766 -0.00006 0.00084 -0.00166 -0.00077 1.92690 A60 1.89549 0.00059 -0.00113 -0.00035 -0.00143 1.89406 A61 1.91630 -0.00054 0.00018 -0.00216 -0.00188 1.91442 A62 1.94248 -0.00004 -0.00047 0.00090 0.00035 1.94284 A63 1.78879 0.00003 0.00257 0.00137 0.00362 1.79241 A64 1.96259 -0.00017 0.00001 -0.00034 -0.00019 1.96240 A65 1.95179 0.00015 -0.00096 0.00051 -0.00036 1.95143 A66 2.06260 -0.00046 0.00012 0.00040 0.00051 2.06311 A67 2.15676 0.00071 0.00001 -0.00059 -0.00058 2.15618 A68 2.06352 -0.00023 -0.00017 0.00017 -0.00009 2.06343 A69 2.03782 0.00013 -0.00027 0.00046 0.00019 2.03802 A70 2.09367 -0.00004 0.00037 0.00067 0.00104 2.09471 A71 2.15155 -0.00009 -0.00010 -0.00108 -0.00119 2.15037 A72 2.10534 -0.00006 -0.00053 0.00140 0.00084 2.10619 A73 2.01787 0.00019 -0.00136 -0.00010 -0.00144 2.01644 A74 2.15992 -0.00012 0.00185 -0.00128 0.00059 2.16051 A75 2.03451 0.00003 0.00021 -0.00039 -0.00020 2.03431 A76 2.13492 0.00024 -0.00132 -0.00030 -0.00162 2.13329 A77 2.11362 -0.00027 0.00111 0.00065 0.00176 2.11538 D1 -2.06345 0.00285 0.10375 0.07582 0.17950 -1.88395 D2 2.30246 -0.00216 0.09907 0.07498 0.17407 2.47653 D3 0.05436 -0.00082 0.10955 0.06881 0.17842 0.23278 D4 -1.64995 -0.00048 0.03701 0.06766 0.10466 -1.54529 D5 0.26526 0.00138 0.04091 0.07026 0.11113 0.37639 D6 2.50349 0.00176 0.03234 0.06854 0.10092 2.60441 D7 1.37484 -0.00057 -0.09836 -0.05968 -0.15805 1.21679 D8 -0.49242 -0.00013 -0.11046 -0.06010 -0.17053 -0.66295 D9 -2.69010 -0.00072 -0.10591 -0.05310 -0.15903 -2.84913 D10 -2.41911 -0.00076 -0.05288 -0.02650 -0.07939 -2.49850 D11 -0.57362 -0.00160 -0.04793 -0.02432 -0.07222 -0.64584 D12 1.68916 -0.00100 -0.04803 -0.02380 -0.07186 1.61731 D13 3.02357 0.00021 -0.00983 -0.00892 -0.01874 3.00483 D14 1.15631 0.00113 -0.01060 -0.01074 -0.02135 1.13496 D15 -1.14620 0.00022 -0.01123 -0.01551 -0.02674 -1.17294 D16 0.85232 -0.00082 -0.05613 -0.05077 -0.10694 0.74538 D17 2.62051 -0.00046 -0.05582 -0.04893 -0.10467 2.51584 D18 -1.36009 -0.00033 -0.05697 -0.04614 -0.10315 -1.46324 D19 -1.99906 0.00021 0.05031 -0.03893 0.01136 -1.98770 D20 2.39302 -0.00027 0.05467 -0.03680 0.01785 2.41088 D21 0.17988 -0.00027 0.04913 -0.03897 0.01018 0.19006 D22 -0.93952 0.00013 0.00502 0.00296 0.00793 -0.93159 D23 0.92685 0.00082 0.00465 0.00756 0.01224 0.93909 D24 -3.09573 -0.00069 0.00860 0.00859 0.01721 -3.07852 D25 -1.90719 0.00004 0.05017 0.05529 0.10542 -1.80176 D26 2.49025 0.00045 0.05341 0.05461 0.10803 2.59828 D27 0.25523 0.00172 0.05141 0.05291 0.10435 0.35958 D28 3.11065 -0.00007 0.01119 0.01847 0.02965 3.14030 D29 1.01936 -0.00011 0.01189 0.01910 0.03098 1.05033 D30 -1.06563 0.00018 0.01275 0.01720 0.02997 -1.03566 D31 0.77652 0.00054 0.00095 -0.01686 -0.01580 0.76072 D32 2.75205 0.00053 -0.00072 -0.01820 -0.01903 2.73303 D33 -1.39597 0.00070 -0.00170 -0.01829 -0.02000 -1.41597 D34 2.52154 -0.00006 -0.01688 0.01023 -0.00682 2.51472 D35 0.57852 -0.00012 -0.01943 0.00989 -0.00939 0.56913 D36 -1.59207 0.00011 -0.01800 0.01015 -0.00783 -1.59990 D37 -2.30263 0.00050 -0.01476 -0.03210 -0.04690 -2.34953 D38 -0.14307 -0.00019 -0.01244 -0.03263 -0.04508 -0.18815 D39 1.93650 0.00033 -0.01102 -0.03568 -0.04679 1.88971 D40 1.90036 0.00014 0.01467 0.03798 0.05262 1.95298 D41 -0.24002 0.00010 0.01427 0.03120 0.04534 -0.19468 D42 -2.30489 0.00031 0.01563 0.03668 0.05236 -2.25254 D43 0.14301 -0.00001 -0.00369 -0.00380 -0.00747 0.13553 D44 -3.01552 0.00014 -0.00321 -0.00092 -0.00412 -3.01964 D45 2.93811 -0.00016 0.00271 0.00433 0.00703 2.94514 D46 -0.22042 -0.00002 0.00318 0.00721 0.01038 -0.21004 D47 -3.02580 0.00019 -0.01387 0.01489 0.00085 -3.02495 D48 1.17391 0.00034 -0.01363 0.01572 0.00225 1.17616 D49 -0.94385 0.00039 -0.01526 0.01881 0.00357 -0.94027 D50 0.04934 0.00016 -0.00581 0.00505 -0.00093 0.04840 D51 -2.03414 0.00031 -0.00557 0.00588 0.00047 -2.03367 D52 2.13129 0.00035 -0.00720 0.00897 0.00179 2.13308 D53 -0.08449 -0.00041 0.00356 -0.01180 -0.00818 -0.09267 D54 3.03169 0.00074 -0.00160 -0.01278 -0.01430 3.01739 D55 3.12282 -0.00038 -0.00426 -0.00212 -0.00639 3.11643 D56 -0.04418 0.00077 -0.00941 -0.00310 -0.01251 -0.05669 D57 -3.06980 -0.00027 -0.00203 0.00663 0.00468 -3.06512 D58 0.06116 -0.00005 -0.00365 0.00806 0.00447 0.06562 D59 0.00234 -0.00036 0.00648 -0.00357 0.00292 0.00526 D60 3.13330 -0.00013 0.00485 -0.00214 0.00270 3.13600 D61 -3.11790 0.00055 0.00058 0.00546 0.00609 -3.11181 D62 0.05058 -0.00065 0.00605 0.00648 0.01254 0.06312 D63 3.10645 0.00027 0.00043 -0.00045 -0.00002 3.10643 D64 -0.01760 0.00012 -0.00007 -0.00345 -0.00351 -0.02111 D65 0.99618 0.00018 0.00685 0.04994 0.05692 1.05310 D66 3.06386 -0.00013 0.00807 0.05319 0.06112 3.12498 D67 -1.05864 0.00004 0.00588 0.04990 0.05581 -1.00283 D68 3.08023 0.00007 0.00522 0.04684 0.05217 3.13240 D69 -1.13528 -0.00024 0.00645 0.05009 0.05638 -1.07890 D70 1.02541 -0.00008 0.00425 0.04680 0.05107 1.07647 D71 -1.08068 -0.00004 0.00529 0.04654 0.05195 -1.02873 D72 0.98700 -0.00035 0.00652 0.04979 0.05615 1.04315 D73 -3.13550 -0.00019 0.00432 0.04650 0.05084 -3.08466 D74 2.50703 0.00051 0.00316 0.01967 0.02276 2.52980 D75 0.45780 0.00038 0.00533 0.02119 0.02643 0.48423 D76 -1.57866 0.00033 0.00469 0.02402 0.02870 -1.54996 D77 -1.67336 0.00057 -0.00001 0.02095 0.02090 -1.65246 D78 2.56060 0.00043 0.00215 0.02247 0.02457 2.58516 D79 0.52414 0.00038 0.00152 0.02529 0.02683 0.55097 D80 0.41853 0.00025 0.00072 0.01983 0.02057 0.43910 D81 -1.63070 0.00011 0.00289 0.02135 0.02423 -1.60647 D82 2.61602 0.00006 0.00225 0.02417 0.02650 2.64253 D83 -1.50962 0.00043 -0.01057 -0.01426 -0.02476 -1.53438 D84 0.51741 0.00007 -0.00955 -0.01620 -0.02574 0.49167 D85 2.61597 0.00017 -0.00915 -0.01493 -0.02405 2.59191 D86 2.66264 0.00016 -0.01142 -0.01483 -0.02624 2.63639 D87 -1.59352 -0.00020 -0.01040 -0.01677 -0.02722 -1.62074 D88 0.50504 -0.00009 -0.01001 -0.01550 -0.02553 0.47950 D89 0.51460 0.00007 -0.01054 -0.01459 -0.02515 0.48945 D90 2.54163 -0.00029 -0.00952 -0.01653 -0.02613 2.51550 D91 -1.64299 -0.00018 -0.00913 -0.01526 -0.02445 -1.66744 D92 -0.68265 0.00059 0.00152 -0.00306 -0.00156 -0.68420 D93 -2.69462 0.00013 0.00142 -0.00244 -0.00096 -2.69558 D94 1.48253 0.00025 0.00035 -0.00311 -0.00272 1.47981 D95 1.43430 0.00012 0.00280 -0.00365 -0.00078 1.43351 D96 -0.57768 -0.00034 0.00269 -0.00304 -0.00018 -0.57786 D97 -2.68371 -0.00023 0.00163 -0.00371 -0.00195 -2.68566 D98 -2.83104 0.00033 0.00353 -0.00642 -0.00295 -2.83400 D99 1.44017 -0.00013 0.00342 -0.00581 -0.00235 1.43782 D100 -0.66586 -0.00001 0.00236 -0.00648 -0.00412 -0.66998 D101 3.13546 0.00014 -0.00346 -0.00623 -0.00970 3.12576 D102 0.01150 -0.00009 -0.00208 -0.00400 -0.00607 0.00543 D103 -0.02422 0.00029 -0.00295 -0.00315 -0.00611 -0.03033 D104 3.13501 0.00007 -0.00157 -0.00091 -0.00248 3.13253 D105 0.03050 -0.00016 -0.00041 0.00649 0.00610 0.03660 D106 -3.12849 0.00007 -0.00180 0.00428 0.00247 -3.12602 D107 -3.09955 -0.00040 0.00138 0.00493 0.00634 -3.09321 D108 0.02464 -0.00017 -0.00002 0.00272 0.00272 0.02736 Item Value Threshold Converged? Maximum Force 0.012011 0.002500 NO RMS Force 0.001197 0.001667 YES Maximum Displacement 1.076579 0.010000 NO RMS Displacement 0.214977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.924503 0.000000 3 P 2.930776 5.030456 0.000000 4 O 1.610369 1.664886 3.585104 0.000000 5 O 1.636648 3.787176 1.641552 2.526175 0.000000 6 O 3.932124 1.599270 5.904191 2.450450 4.934668 7 O 1.585848 4.060872 3.098095 2.544173 2.566552 8 O 3.168960 1.598288 5.842843 2.584577 4.380943 9 O 3.840608 6.301513 1.591950 4.895239 2.544001 10 O 4.004971 5.362797 1.597634 4.223435 2.531656 11 O 9.288594 7.073361 11.525703 8.062519 10.576368 12 O 8.590398 6.219247 10.311556 7.116870 9.594081 13 O 6.074679 4.312341 8.111276 4.831224 7.329234 14 O 1.478846 3.210477 4.100110 2.587846 2.589374 15 O 3.726542 1.472541 5.220086 2.616617 4.029614 16 O 3.193278 5.220573 1.480758 3.611376 2.594332 17 O 9.276125 7.745102 11.715368 8.389879 10.775140 18 N 8.294173 8.114812 10.919150 8.221046 9.924577 19 N 7.003119 5.669678 9.446858 6.159917 8.508381 20 N 8.518837 7.623764 11.108491 8.007678 10.125095 21 C 5.253828 2.619488 7.318856 3.842591 6.282658 22 C 7.193026 5.440326 9.403338 6.066148 8.549830 23 C 6.222020 3.907235 8.117985 4.780365 7.286696 24 C 7.896548 5.687594 10.163133 6.674320 9.182621 25 C 7.635332 5.160667 9.611841 6.221693 8.720073 26 C 8.283452 7.011384 10.789613 7.532523 9.829419 27 C 7.634224 7.123222 10.256967 7.334724 9.263273 28 C 5.891168 4.992290 8.421999 5.261583 7.456807 29 C 6.215159 5.808256 8.834081 5.921231 7.840314 30 H 2.165118 4.466913 2.596688 2.825026 2.609284 31 H 2.680230 2.168421 5.441514 2.637553 3.889302 32 H 4.129298 6.458697 2.183393 5.216798 2.708539 33 H 4.330012 5.293432 2.165304 4.209537 3.078136 34 H 9.515822 7.515965 11.834071 8.394806 10.888026 35 H 9.331413 6.990137 11.167073 7.908973 10.412671 36 H 9.298992 9.040265 11.911675 9.191321 10.929859 37 H 7.945355 8.114459 10.516636 8.060281 9.553515 38 H 5.729684 2.867374 7.579127 4.272929 6.543866 39 H 5.363832 2.855595 7.741258 4.169305 6.545947 40 H 7.974301 6.347097 10.021219 6.837785 9.299113 41 H 6.350350 4.141002 7.881512 4.819001 7.238664 42 H 7.629667 5.397857 10.081129 6.515850 8.958178 43 H 7.895156 5.195598 9.878849 6.472248 8.897025 44 H 4.955854 4.024607 7.418979 4.218225 6.477107 45 H 5.606222 5.672988 8.231356 5.578895 7.234992 6 7 8 9 10 6 O 0.000000 7 O 4.598876 0.000000 8 O 2.512243 4.259131 0.000000 9 O 7.309589 3.872266 6.869239 0.000000 10 O 6.264203 4.511698 6.429628 2.511172 0.000000 11 O 5.754266 9.544645 6.944192 12.897168 11.966165 12 O 4.740647 8.900772 6.694818 11.818166 10.492351 13 O 2.810976 6.158164 4.544304 9.496745 8.668097 14 O 4.420287 2.603208 2.743597 4.652167 5.102330 15 O 2.629090 5.072444 2.633377 6.468174 5.128284 16 O 5.718973 2.701577 6.078108 2.592055 2.632760 17 O 6.538272 9.198718 7.260826 12.919941 12.485229 18 N 7.568645 7.880607 7.074730 11.654893 12.131694 19 N 4.528684 6.923553 5.223037 10.634604 10.265405 20 N 6.716936 8.269712 6.826566 12.106787 12.114729 21 C 1.448033 5.954988 3.076178 8.711830 7.589547 22 C 4.043438 7.232083 5.365285 10.734081 10.023541 23 C 2.393453 6.615138 4.401410 9.574705 8.424125 24 C 4.387188 8.204974 5.571828 11.520906 10.623392 25 C 3.785636 8.075724 5.446314 11.060631 9.863255 26 C 5.919726 8.148555 6.416859 11.923348 11.656225 27 C 6.417748 7.311568 6.214498 11.144231 11.365924 28 C 4.099457 5.736165 4.407147 9.512397 9.366576 29 C 5.181828 5.918466 4.959372 9.746509 9.935897 30 H 4.884833 0.991592 4.953108 3.504636 4.008278 31 H 3.324762 3.853847 0.990754 6.286608 6.147239 32 H 7.623009 4.457642 6.961623 0.973031 2.688241 33 H 5.991967 4.765097 6.534773 3.332316 0.972831 34 H 6.210917 9.649708 7.254804 13.157392 12.389915 35 H 5.523994 9.597536 7.310203 12.652293 11.405762 36 H 8.427173 8.869082 8.005129 12.651422 13.120774 37 H 7.714346 7.441082 7.042805 11.139062 11.807329 38 H 2.085407 6.613487 3.521377 8.988952 7.630074 39 H 2.081133 6.097784 2.698619 9.026761 8.137103 40 H 4.870717 7.862800 6.383428 11.374489 10.642127 41 H 2.609920 6.688462 4.969739 9.405068 8.062165 42 H 4.332788 8.062600 5.021071 11.365796 10.574756 43 H 4.039321 8.528921 5.458417 11.313750 10.014008 44 H 3.120802 4.867563 3.641488 8.571136 8.314566 45 H 5.303132 5.225502 4.742132 9.015535 9.433182 11 12 13 14 15 11 O 0.000000 12 O 2.625202 0.000000 13 O 3.568719 3.039124 0.000000 14 O 9.377854 9.028269 6.493250 0.000000 15 O 7.834804 6.735399 5.386829 3.979864 0.000000 16 O 11.053407 9.810485 7.524064 4.571363 5.695557 17 O 2.686100 4.794788 4.072310 9.245849 8.858639 18 N 6.869355 8.484201 6.190291 7.882819 9.494699 19 N 3.358673 4.452712 2.353251 7.043665 6.913551 20 N 4.702102 6.513138 4.729137 8.308222 8.922909 21 C 4.574439 3.697433 2.429465 5.504986 3.297395 22 C 2.487508 2.991076 1.409664 7.428171 6.513916 23 C 3.606149 2.389169 1.442017 6.642909 4.648229 24 C 1.402180 2.414718 2.379550 7.994788 6.511287 25 C 2.395433 1.410588 2.377062 7.909831 5.738537 26 C 3.406378 5.171093 3.662836 8.207862 8.232801 27 C 5.619642 7.133091 4.862197 7.352220 8.492718 28 C 4.610582 5.367314 2.667669 5.880118 6.364145 29 C 5.634821 6.678056 4.024560 6.003924 7.218100 30 H 9.921376 9.052215 6.425096 3.430991 5.356099 31 H 7.845735 7.655374 5.366114 1.889229 3.054483 32 H 13.273667 12.224257 9.966562 4.709828 6.465129 33 H 11.588694 9.955113 8.301757 5.554402 5.036907 34 H 0.986042 3.421017 3.818729 9.563343 8.406817 35 H 2.002973 0.976422 3.531145 9.691869 7.559589 36 H 7.110404 8.921940 6.847531 8.886966 10.405118 37 H 7.679362 9.118922 6.613560 7.497090 9.515679 38 H 5.013325 3.867174 3.379187 5.971976 3.020695 39 H 4.381374 4.160722 2.698720 5.329847 3.651676 40 H 2.562250 2.979696 2.067984 8.319765 7.407821 41 H 4.323062 2.445907 2.053688 6.985373 4.728130 42 H 2.081146 3.347673 2.867025 7.532856 6.213270 43 H 2.887114 2.081171 3.300113 8.065904 5.534329 44 H 4.933720 5.166585 2.211619 5.095191 5.423593 45 H 6.623161 7.482700 4.656538 5.314144 7.105622 16 17 18 19 20 16 O 0.000000 17 O 11.101274 0.000000 18 N 10.370517 4.571133 0.000000 19 N 8.862193 2.286613 4.055205 0.000000 20 N 10.508567 2.286457 2.285454 2.385753 0.000000 21 C 7.163335 5.757678 7.494662 4.072864 6.306753 22 C 8.809277 2.688347 5.533064 1.484404 3.713815 23 C 7.709918 4.931781 7.373215 3.498651 5.860790 24 C 9.739652 2.948525 6.369203 2.550463 4.425733 25 C 9.238826 4.413312 7.665958 3.700457 5.842048 26 C 10.187204 1.238545 3.541039 1.423891 1.355822 27 C 9.688855 3.473776 1.357757 2.697614 1.325924 28 C 7.865936 3.527032 3.622439 1.359597 2.768442 29 C 8.295199 4.026552 2.415855 2.364456 2.425942 30 H 1.828480 9.671717 8.586271 7.410655 8.867463 31 H 5.803900 7.962856 7.233357 5.884841 7.287130 32 H 3.439255 13.372497 12.086072 11.090208 12.558757 33 H 2.714326 12.226630 12.191559 10.054260 12.010975 34 H 11.299348 1.783096 6.184558 3.015372 3.945323 35 H 10.640850 4.314476 8.364826 4.451438 6.260457 36 H 11.333038 4.630597 1.010046 4.598482 2.440994 37 H 9.981826 5.476217 1.007644 4.667995 3.206803 38 H 7.567162 6.560282 8.505275 5.064294 7.271415 39 H 7.652472 5.320037 6.795178 3.666772 5.689651 40 H 9.299683 2.584180 5.865787 2.086036 3.915519 41 H 7.403475 5.738501 8.219896 4.346620 6.725719 42 H 9.785532 3.171443 6.023285 2.619801 4.265101 43 H 9.659637 5.125406 8.301884 4.501421 6.533662 44 H 6.882527 4.356681 4.558645 2.070957 3.847603 45 H 7.737274 5.109694 2.700732 3.352310 3.403685 21 22 23 24 25 21 C 0.000000 22 C 3.360597 0.000000 23 C 1.520168 2.353148 0.000000 24 C 3.245490 1.551492 2.399938 0.000000 25 C 2.549824 2.397290 1.531599 1.541442 0.000000 26 C 5.343918 2.475637 4.715956 3.140438 4.562933 27 C 6.259256 4.176642 6.045958 5.052677 6.325971 28 C 4.038230 2.489381 3.848390 3.588180 4.476858 29 C 5.236841 3.737796 5.192265 4.750594 5.773556 30 H 6.298706 7.583593 6.844952 8.601024 8.351430 31 H 4.046945 6.178979 5.335766 6.478998 6.417911 32 H 8.974918 11.193814 9.954500 11.882462 11.403282 33 H 7.287959 9.688890 8.003760 10.283250 9.432407 34 H 5.149092 2.506828 4.188390 1.915342 3.200971 35 H 4.415378 3.076264 3.135304 2.332600 1.910043 36 H 8.256239 6.035654 8.034154 6.798479 8.182517 37 H 7.814315 6.138486 7.807289 7.058264 8.260832 38 H 1.095668 4.237131 2.160486 3.819504 2.820463 39 H 1.095773 3.274376 2.172946 3.033839 2.819514 40 H 4.260378 1.096401 3.015674 2.177721 2.901818 41 H 2.147534 3.120548 1.093968 3.297741 2.168736 42 H 3.150261 2.175051 2.829582 1.101556 2.184806 43 H 2.643265 3.356450 2.201229 2.202145 1.101057 44 H 3.315755 2.631052 3.287213 3.722165 4.243135 45 H 5.603431 4.621186 5.764745 5.640561 6.526492 26 27 28 29 30 26 C 0.000000 27 C 2.323788 0.000000 28 C 2.424064 2.375778 0.000000 29 C 2.790144 1.431252 1.361427 0.000000 30 H 8.671696 7.969382 6.300206 6.584432 0.000000 31 H 7.032696 6.524188 4.914407 5.245676 4.640790 32 H 12.377032 11.588953 9.966888 10.191361 4.240696 33 H 11.463778 11.346031 9.249176 9.927113 4.166822 34 H 2.700891 4.991319 4.349342 5.216529 10.058165 35 H 4.905092 7.040731 5.545263 6.781442 9.792087 36 H 3.794932 2.031395 4.403452 3.315296 9.555418 37 H 4.377472 2.068605 3.971356 2.633092 8.168504 38 H 6.265120 7.277618 5.108836 6.289083 6.908956 39 H 4.832524 5.611584 3.586355 4.657831 6.594807 40 H 2.666533 4.550299 3.177082 4.305668 8.125243 41 H 5.571089 6.895523 4.645740 5.992338 6.760977 42 H 3.159029 4.774037 3.444384 4.463699 8.567352 43 H 5.301932 6.998080 5.200357 6.440909 8.840836 44 H 3.374077 3.395024 1.082436 2.159679 5.388533 45 H 3.873130 2.208159 2.134326 1.083356 5.959250 31 32 33 34 35 31 H 0.000000 32 H 6.321909 0.000000 33 H 6.395094 3.630322 0.000000 34 H 8.098128 13.565359 12.045516 0.000000 35 H 8.266868 13.064166 10.887585 2.778876 0.000000 36 H 8.195608 13.090703 13.162403 6.331942 8.699814 37 H 7.068483 11.570267 11.929885 7.046977 9.081576 38 H 4.475403 9.172863 7.294541 5.724689 4.633869 39 H 3.673062 9.243363 7.946392 4.856928 4.697878 40 H 7.178707 11.896296 10.245667 2.424756 2.894936 41 H 5.862916 9.825752 7.534532 4.938715 3.355426 42 H 5.900908 11.657564 10.324123 2.438773 3.313462 43 H 6.447364 11.570802 9.606387 3.789985 2.499238 44 H 4.180969 9.028764 8.177972 4.869194 5.531501 45 H 4.828338 9.449694 9.513568 6.260890 7.676241 36 37 38 39 40 36 H 0.000000 37 H 1.734705 0.000000 38 H 9.250822 8.837872 0.000000 39 H 7.548676 7.134990 1.788122 0.000000 40 H 6.250977 6.515026 5.077029 4.314027 0.000000 41 H 8.888192 8.612634 2.497762 3.068457 3.510189 42 H 6.489697 6.690799 3.707875 2.585048 3.036258 43 H 8.823906 8.893956 2.522714 2.823356 3.949949 44 H 5.401921 4.759063 4.406579 3.038733 3.403863 45 H 3.699316 2.499227 6.641480 5.039132 5.228752 41 42 43 44 45 41 H 0.000000 42 H 3.871508 0.000000 43 H 2.779046 2.430309 0.000000 44 H 3.980360 3.629048 4.939675 0.000000 45 H 6.504804 5.295968 7.146281 2.524911 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.214151 0.908754 0.469731 2 15 0 -1.327745 -1.206718 1.190123 3 15 0 -5.688172 0.161408 -0.912348 4 8 0 -2.298485 -0.370784 0.126767 5 8 0 -4.723312 0.278241 0.410560 6 8 0 -0.132176 -1.515166 0.173688 7 8 0 -3.100944 1.861465 -0.792981 8 8 0 -0.720650 -0.085475 2.153852 9 8 0 -6.899837 1.140664 -0.584883 10 8 0 -6.322542 -1.296959 -0.760119 11 8 0 5.600263 -1.981992 -0.007418 12 8 0 3.901520 -3.620992 -1.156172 13 8 0 2.335233 -1.017750 -1.077733 14 8 0 -2.912461 1.522120 1.781123 15 8 0 -2.011981 -2.354435 1.808948 16 8 0 -4.960795 0.463714 -2.166213 17 8 0 6.009589 0.631272 -0.474790 18 7 0 4.150482 4.722420 0.362758 19 7 0 3.727447 0.771312 -0.446237 20 7 0 5.096957 2.692341 -0.091406 21 6 0 1.081899 -2.107147 0.695588 22 6 0 3.679738 -0.652594 -0.862976 23 6 0 2.037636 -2.292090 -0.472004 24 6 0 4.253123 -1.643452 0.184191 25 6 0 3.385688 -2.893382 -0.063350 26 6 0 5.018693 1.359236 -0.325834 27 6 0 3.991669 3.401600 0.091248 28 6 0 2.600039 1.509369 -0.265329 29 6 0 2.678348 2.835909 0.030718 30 1 0 -3.559703 1.486474 -1.588076 31 1 0 -1.407636 0.576323 2.421558 32 1 0 -7.338012 0.970290 0.267035 33 1 0 -5.909741 -1.946523 -1.355149 34 1 0 6.054484 -1.132880 -0.219476 35 1 0 4.866813 -3.479151 -1.117583 36 1 0 5.083092 5.103349 0.289778 37 1 0 3.368047 5.357183 0.347990 38 1 0 0.846881 -3.075237 1.151720 39 1 0 1.505851 -1.440921 1.455277 40 1 0 4.254202 -0.731693 -1.793476 41 1 0 1.561533 -2.913516 -1.236153 42 1 0 4.069991 -1.242717 1.193794 43 1 0 3.309433 -3.523148 0.836598 44 1 0 1.667291 0.972993 -0.383434 45 1 0 1.785919 3.428904 0.190675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326420 0.0621421 0.0537112 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3717.9780781012 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29370799 A.U. after 12 cycles Convg = 0.8140D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004946945 RMS 0.000802629 Step number 42 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00310 0.00417 0.00619 0.00826 Eigenvalues --- 0.01077 0.01218 0.01533 0.01773 0.02103 Eigenvalues --- 0.02445 0.02561 0.02645 0.02707 0.02885 Eigenvalues --- 0.02940 0.03237 0.03396 0.03578 0.03800 Eigenvalues --- 0.04406 0.04647 0.05129 0.05202 0.05315 Eigenvalues --- 0.05435 0.05534 0.05569 0.05714 0.05849 Eigenvalues --- 0.05943 0.06101 0.06283 0.06519 0.06807 Eigenvalues --- 0.07313 0.07719 0.07990 0.08903 0.11709 Eigenvalues --- 0.12008 0.13346 0.13825 0.14177 0.14222 Eigenvalues --- 0.14595 0.14869 0.15002 0.15315 0.15522 Eigenvalues --- 0.15925 0.15984 0.16000 0.16005 0.16034 Eigenvalues --- 0.16102 0.16357 0.16406 0.16915 0.17059 Eigenvalues --- 0.17427 0.17758 0.18767 0.19207 0.20031 Eigenvalues --- 0.20765 0.21586 0.21667 0.22091 0.22378 Eigenvalues --- 0.22476 0.22839 0.23366 0.23820 0.24451 Eigenvalues --- 0.24862 0.25011 0.25111 0.26010 0.27171 Eigenvalues --- 0.28595 0.29938 0.30305 0.33756 0.33982 Eigenvalues --- 0.34258 0.34299 0.34381 0.34584 0.37353 Eigenvalues --- 0.38926 0.39644 0.40840 0.42020 0.44747 Eigenvalues --- 0.45914 0.47880 0.48682 0.49388 0.51358 Eigenvalues --- 0.51760 0.53131 0.53899 0.56566 0.58564 Eigenvalues --- 0.59322 0.61066 0.61691 0.63442 0.67731 Eigenvalues --- 0.70962 0.72524 0.76749 0.77022 0.77621 Eigenvalues --- 0.79575 0.83513 0.89185 0.92154 0.94003 Eigenvalues --- 0.96714 0.97063 0.98456 0.99699 1.00199 Eigenvalues --- 1.00609 1.01863 1.22096 1.322731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.340 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95806 -0.10008 0.44503 -0.30301 Cosine: 0.988 > 0.710 Length: 0.933 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.10085415 RMS(Int)= 0.00094685 Iteration 2 RMS(Cart)= 0.00263778 RMS(Int)= 0.00002401 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04316 0.00026 -0.00033 0.00130 0.00098 3.04413 R2 3.09282 0.00194 -0.00047 0.00281 0.00233 3.09515 R3 2.99682 -0.00361 -0.00005 -0.00679 -0.00683 2.98998 R4 2.79461 -0.00087 0.00001 0.00017 0.00018 2.79479 R5 3.14618 -0.00251 0.00044 -0.00107 -0.00063 3.14555 R6 3.02218 -0.00044 -0.00008 0.00095 0.00088 3.02306 R7 3.02033 0.00103 -0.00017 -0.00275 -0.00293 3.01740 R8 2.78270 0.00039 0.00006 0.00023 0.00029 2.78299 R9 3.10208 -0.00452 0.00017 -0.00482 -0.00465 3.09744 R10 3.00835 -0.00076 0.00063 -0.00542 -0.00480 3.00356 R11 3.01909 0.00017 -0.00033 -0.00142 -0.00174 3.01735 R12 2.79823 0.00071 -0.00013 0.00123 0.00111 2.79933 R13 2.73639 0.00023 -0.00052 0.00291 0.00239 2.73877 R14 1.87384 0.00147 -0.00021 0.00301 0.00279 1.87663 R15 1.87225 -0.00178 0.00028 -0.00214 -0.00186 1.87040 R16 1.83876 0.00007 0.00012 -0.00110 -0.00098 1.83778 R17 1.83838 0.00022 0.00008 -0.00101 -0.00093 1.83746 R18 2.64974 -0.00050 0.00022 0.00005 0.00027 2.65000 R19 1.86335 0.00059 0.00024 0.00073 0.00097 1.86431 R20 2.66563 0.00028 0.00071 -0.00258 -0.00188 2.66375 R21 1.84517 0.00097 0.00042 0.00006 0.00048 1.84565 R22 2.66388 -0.00055 0.00023 -0.00211 -0.00188 2.66200 R23 2.72502 0.00030 -0.00061 0.00425 0.00361 2.72863 R24 2.34051 0.00079 0.00002 0.00022 0.00024 2.34075 R25 2.56579 0.00040 0.00000 -0.00065 -0.00065 2.56514 R26 1.90871 0.00001 -0.00006 -0.00039 -0.00045 1.90826 R27 1.90417 0.00002 -0.00007 -0.00032 -0.00039 1.90378 R28 2.80512 -0.00161 -0.00072 0.00041 -0.00031 2.80481 R29 2.69076 0.00041 -0.00003 -0.00063 -0.00066 2.69010 R30 2.56927 0.00040 0.00035 -0.00172 -0.00137 2.56789 R31 2.56213 0.00012 0.00008 -0.00070 -0.00062 2.56151 R32 2.50563 0.00018 -0.00019 0.00116 0.00097 2.50660 R33 2.87270 0.00084 0.00088 -0.00037 0.00051 2.87321 R34 2.07051 -0.00004 0.00011 -0.00067 -0.00056 2.06996 R35 2.07071 -0.00014 -0.00004 0.00006 0.00003 2.07074 R36 2.93190 -0.00042 0.00040 -0.00257 -0.00214 2.92975 R37 2.07190 -0.00020 -0.00029 0.00056 0.00027 2.07216 R38 2.89430 0.00025 -0.00066 0.00545 0.00478 2.89908 R39 2.06730 -0.00017 0.00001 -0.00014 -0.00012 2.06718 R40 2.91290 -0.00006 0.00034 -0.00198 -0.00163 2.91128 R41 2.08164 0.00002 -0.00002 0.00023 0.00022 2.08186 R42 2.08070 0.00002 0.00000 0.00016 0.00016 2.08085 R43 2.70467 0.00026 0.00030 -0.00139 -0.00108 2.70359 R44 2.57272 -0.00030 -0.00015 0.00034 0.00019 2.57291 R45 2.04551 -0.00003 0.00045 -0.00262 -0.00217 2.04334 R46 2.04725 -0.00011 -0.00013 -0.00031 -0.00044 2.04681 A1 1.78290 -0.00090 0.00126 -0.00374 -0.00249 1.78041 A2 1.84125 0.00037 0.00102 0.00361 0.00463 1.84588 A3 1.98495 -0.00139 -0.00214 -0.00237 -0.00452 1.98043 A4 1.84261 0.00138 0.00084 -0.00003 0.00081 1.84342 A5 1.96055 0.00036 0.00120 -0.00356 -0.00238 1.95817 A6 2.02901 0.00021 -0.00166 0.00540 0.00375 2.03275 A7 1.69793 0.00073 -0.00010 0.00527 0.00517 1.70310 A8 1.82798 -0.00310 -0.00253 -0.00713 -0.00967 1.81831 A9 1.97014 0.00070 0.00060 -0.00327 -0.00267 1.96747 A10 1.80758 0.00054 0.00133 0.00034 0.00168 1.80926 A11 2.05346 -0.00012 -0.00027 -0.00001 -0.00029 2.05316 A12 2.05995 0.00089 0.00062 0.00430 0.00490 2.06486 A13 1.81091 0.00008 0.00096 -0.00328 -0.00232 1.80859 A14 1.79422 0.00012 -0.00108 0.00954 0.00846 1.80267 A15 1.95967 0.00052 0.00027 -0.00475 -0.00449 1.95518 A16 1.81284 0.00022 0.00043 -0.00233 -0.00190 1.81095 A17 2.00697 -0.00062 -0.00054 -0.00045 -0.00099 2.00598 A18 2.05115 -0.00024 0.00002 0.00177 0.00179 2.05294 A19 2.20739 -0.00495 -0.00431 -0.00410 -0.00841 2.19898 A20 2.21248 0.00211 -0.00164 0.00772 0.00609 2.21856 A21 2.06754 0.00125 0.00026 0.00259 0.00285 2.07039 A22 1.95869 0.00064 0.00011 0.00520 0.00531 1.96399 A23 1.94781 -0.00006 -0.00115 0.00160 0.00045 1.94827 A24 1.99889 0.00018 0.00013 0.00179 0.00192 2.00081 A25 1.96355 0.00019 0.00006 0.00211 0.00217 1.96572 A26 1.83801 -0.00206 -0.00047 -0.00025 -0.00072 1.83729 A27 1.82965 -0.00058 -0.00049 -0.00111 -0.00161 1.82804 A28 1.94095 0.00022 -0.00010 0.00116 0.00082 1.94177 A29 2.04928 0.00007 0.00018 0.00067 0.00083 2.05011 A30 2.11654 -0.00014 0.00024 -0.00069 -0.00046 2.11608 A31 2.06955 0.00002 0.00017 0.00024 0.00039 2.06994 A32 2.03639 -0.00111 -0.00063 0.00149 0.00088 2.03727 A33 2.13108 0.00084 0.00058 -0.00116 -0.00056 2.13052 A34 2.11365 0.00027 0.00023 -0.00042 -0.00019 2.11346 A35 2.09631 -0.00003 -0.00017 0.00106 0.00089 2.09720 A36 1.87553 0.00007 -0.00039 0.00550 0.00510 1.88063 A37 1.90860 0.00011 0.00080 -0.00601 -0.00521 1.90339 A38 1.90255 -0.00020 -0.00059 0.00272 0.00212 1.90467 A39 1.92529 -0.00019 -0.00038 -0.00097 -0.00135 1.92394 A40 1.94252 0.00024 0.00078 -0.00148 -0.00071 1.94181 A41 1.90876 -0.00003 -0.00020 0.00022 0.00002 1.90879 A42 1.89854 0.00045 0.00022 -0.00060 -0.00035 1.89819 A43 1.86490 -0.00007 0.00021 -0.00179 -0.00166 1.86324 A44 1.93024 -0.00001 -0.00036 0.00397 0.00363 1.93387 A45 1.99463 -0.00089 -0.00058 -0.00022 -0.00078 1.99385 A46 1.86568 -0.00014 -0.00027 -0.00075 -0.00103 1.86465 A47 1.91039 0.00067 0.00077 -0.00036 0.00043 1.91082 A48 1.92289 0.00037 0.00022 0.00056 0.00083 1.92373 A49 1.85186 -0.00031 0.00000 0.00032 0.00021 1.85206 A50 1.87381 -0.00009 -0.00008 0.00094 0.00088 1.87469 A51 1.97816 -0.00015 -0.00038 0.00267 0.00234 1.98050 A52 1.90921 -0.00006 -0.00082 0.00245 0.00161 1.91082 A53 1.92454 0.00025 0.00110 -0.00710 -0.00599 1.91856 A54 2.00097 -0.00071 -0.00065 -0.00184 -0.00246 1.99851 A55 1.89962 0.00051 0.00079 -0.00173 -0.00092 1.89870 A56 1.95282 -0.00007 -0.00043 0.00349 0.00305 1.95587 A57 1.77369 0.00013 0.00015 -0.00007 0.00001 1.77370 A58 1.90163 0.00017 0.00009 -0.00036 -0.00026 1.90136 A59 1.92690 0.00001 0.00013 0.00016 0.00031 1.92720 A60 1.89406 0.00061 0.00042 0.00275 0.00318 1.89723 A61 1.91442 -0.00039 -0.00016 -0.00316 -0.00330 1.91111 A62 1.94284 -0.00017 -0.00011 0.00021 0.00008 1.94292 A63 1.79241 -0.00016 -0.00032 0.00316 0.00275 1.79517 A64 1.96240 -0.00009 -0.00007 -0.00166 -0.00170 1.96070 A65 1.95143 0.00020 0.00024 -0.00108 -0.00082 1.95061 A66 2.06311 -0.00024 -0.00038 -0.00028 -0.00066 2.06245 A67 2.15618 0.00050 0.00033 0.00103 0.00135 2.15753 A68 2.06343 -0.00022 0.00007 -0.00057 -0.00051 2.06292 A69 2.03802 -0.00002 0.00013 -0.00013 0.00000 2.03802 A70 2.09471 -0.00012 -0.00027 0.00118 0.00091 2.09563 A71 2.15037 0.00014 0.00012 -0.00102 -0.00090 2.14947 A72 2.10619 -0.00020 -0.00040 0.00136 0.00095 2.10713 A73 2.01644 0.00047 0.00002 0.00129 0.00131 2.01775 A74 2.16051 -0.00027 0.00038 -0.00261 -0.00223 2.15828 A75 2.03431 0.00009 0.00021 -0.00054 -0.00032 2.03398 A76 2.13329 0.00040 -0.00028 0.00308 0.00279 2.13608 A77 2.11538 -0.00049 0.00008 -0.00251 -0.00243 2.11296 D1 -1.88395 0.00088 0.01322 0.02984 0.04305 -1.84089 D2 2.47653 -0.00040 0.01151 0.03007 0.04158 2.51811 D3 0.23278 0.00002 0.01437 0.02190 0.03628 0.26906 D4 -1.54529 -0.00061 0.00039 0.04988 0.05027 -1.49502 D5 0.37639 -0.00009 0.00223 0.05241 0.05464 0.43103 D6 2.60441 0.00142 0.00155 0.05687 0.05841 2.66282 D7 1.21679 0.00070 -0.02031 -0.01170 -0.03202 1.18478 D8 -0.66295 0.00104 -0.02241 -0.00894 -0.03134 -0.69429 D9 -2.84913 -0.00068 -0.02349 -0.00797 -0.03146 -2.88059 D10 -2.49850 -0.00016 -0.01271 0.00767 -0.00503 -2.50352 D11 -0.64584 -0.00001 -0.01185 0.00817 -0.00371 -0.64955 D12 1.61731 -0.00076 -0.01259 0.00598 -0.00658 1.61072 D13 3.00483 -0.00063 -0.00045 0.00515 0.00469 3.00952 D14 1.13496 0.00230 0.00197 0.01102 0.01298 1.14795 D15 -1.17294 0.00067 0.00008 0.00476 0.00485 -1.16810 D16 0.74538 -0.00056 -0.00851 -0.03183 -0.04035 0.70503 D17 2.51584 -0.00053 -0.00897 -0.02819 -0.03717 2.47867 D18 -1.46324 0.00051 -0.00759 -0.02443 -0.03201 -1.49525 D19 -1.98770 -0.00074 0.02166 -0.08000 -0.05835 -2.04605 D20 2.41088 -0.00104 0.02125 -0.07961 -0.05836 2.35252 D21 0.19006 -0.00114 0.02181 -0.08551 -0.06369 0.12637 D22 -0.93159 0.00009 -0.00002 -0.00336 -0.00338 -0.93497 D23 0.93909 0.00032 -0.00073 0.00509 0.00436 0.94346 D24 -3.07852 -0.00025 -0.00073 0.00520 0.00447 -3.07405 D25 -1.80176 0.00074 0.00180 0.03691 0.03870 -1.76307 D26 2.59828 0.00054 0.00099 0.03801 0.03900 2.63727 D27 0.35958 0.00135 0.00132 0.03933 0.04066 0.40024 D28 3.14030 -0.00009 -0.01282 0.02351 0.01068 -3.13221 D29 1.05033 0.00003 -0.01258 0.02484 0.01226 1.06260 D30 -1.03566 0.00012 -0.01245 0.02651 0.01407 -1.02159 D31 0.76072 0.00048 0.00104 -0.00344 -0.00239 0.75833 D32 2.73303 0.00057 0.00135 -0.00568 -0.00435 2.72868 D33 -1.41597 0.00088 0.00178 -0.00438 -0.00259 -1.41856 D34 2.51472 0.00002 0.00635 -0.00703 -0.00073 2.51399 D35 0.56913 0.00008 0.00659 -0.01057 -0.00394 0.56519 D36 -1.59990 0.00022 0.00647 -0.00707 -0.00059 -1.60049 D37 -2.34953 0.00051 0.00593 -0.03908 -0.03316 -2.38269 D38 -0.18815 -0.00035 0.00548 -0.04080 -0.03532 -0.22348 D39 1.88971 0.00041 0.00633 -0.04009 -0.03378 1.85593 D40 1.95298 0.00002 -0.00573 0.04745 0.04172 1.99470 D41 -0.19468 0.00018 -0.00540 0.04368 0.03826 -0.15642 D42 -2.25254 0.00010 -0.00664 0.05128 0.04465 -2.20789 D43 0.13553 0.00001 -0.00068 -0.00003 -0.00072 0.13481 D44 -3.01964 0.00012 -0.00139 0.00253 0.00114 -3.01850 D45 2.94514 -0.00018 0.00120 0.00075 0.00195 2.94709 D46 -0.21004 -0.00007 0.00049 0.00331 0.00380 -0.20623 D47 -3.02495 0.00034 -0.00038 0.00622 0.00581 -3.01914 D48 1.17616 0.00068 -0.00043 0.00907 0.00867 1.18482 D49 -0.94027 0.00050 -0.00085 0.01019 0.00935 -0.93093 D50 0.04840 0.00029 0.00344 0.00455 0.00796 0.05636 D51 -2.03367 0.00064 0.00339 0.00739 0.01081 -2.02286 D52 2.13308 0.00045 0.00298 0.00851 0.01149 2.14458 D53 -0.09267 -0.00042 0.00225 -0.00824 -0.00598 -0.09865 D54 3.01739 0.00097 0.00308 -0.00197 0.00113 3.01852 D55 3.11643 -0.00040 -0.00154 -0.00654 -0.00809 3.10835 D56 -0.05669 0.00100 -0.00071 -0.00027 -0.00098 -0.05767 D57 -3.06512 -0.00031 -0.00207 -0.00026 -0.00232 -3.06743 D58 0.06562 -0.00008 -0.00270 0.00326 0.00056 0.06619 D59 0.00526 -0.00042 0.00191 -0.00194 -0.00004 0.00522 D60 3.13600 -0.00018 0.00127 0.00158 0.00284 3.13884 D61 -3.11181 0.00057 0.00012 0.00913 0.00926 -3.10255 D62 0.06312 -0.00088 -0.00075 0.00253 0.00177 0.06490 D63 3.10643 0.00032 0.00031 0.00006 0.00036 3.10679 D64 -0.02111 0.00021 0.00104 -0.00262 -0.00158 -0.02268 D65 1.05310 -0.00006 -0.00671 0.03017 0.02350 1.07660 D66 3.12498 -0.00030 -0.00680 0.03271 0.02588 -3.13232 D67 -1.00283 -0.00014 -0.00625 0.02722 0.02096 -0.98187 D68 3.13240 -0.00000 -0.00620 0.02566 0.01950 -3.13129 D69 -1.07890 -0.00024 -0.00629 0.02820 0.02188 -1.05702 D70 1.07647 -0.00008 -0.00575 0.02271 0.01696 1.09343 D71 -1.02873 -0.00000 -0.00619 0.02428 0.01813 -1.01060 D72 1.04315 -0.00024 -0.00628 0.02683 0.02051 1.06366 D73 -3.08466 -0.00008 -0.00574 0.02133 0.01559 -3.06907 D74 2.52980 0.00080 -0.00270 0.01896 0.01625 2.54605 D75 0.48423 0.00044 -0.00342 0.02193 0.01849 0.50272 D76 -1.54996 0.00030 -0.00368 0.02193 0.01825 -1.53171 D77 -1.65246 0.00076 -0.00264 0.01681 0.01417 -1.63828 D78 2.58516 0.00041 -0.00336 0.01979 0.01642 2.60158 D79 0.55097 0.00027 -0.00362 0.01978 0.01617 0.56714 D80 0.43910 0.00048 -0.00281 0.01545 0.01264 0.45174 D81 -1.60647 0.00012 -0.00354 0.01842 0.01488 -1.59158 D82 2.64253 -0.00002 -0.00379 0.01841 0.01464 2.65716 D83 -1.53438 0.00026 0.00312 -0.02677 -0.02362 -1.55800 D84 0.49167 -0.00001 0.00296 -0.02769 -0.02471 0.46696 D85 2.59191 0.00009 0.00301 -0.02788 -0.02486 2.56705 D86 2.63639 0.00010 0.00307 -0.02927 -0.02620 2.61019 D87 -1.62074 -0.00017 0.00291 -0.03019 -0.02728 -1.64802 D88 0.47950 -0.00007 0.00296 -0.03039 -0.02744 0.45207 D89 0.48945 0.00010 0.00359 -0.02904 -0.02546 0.46399 D90 2.51550 -0.00016 0.00343 -0.02996 -0.02654 2.48896 D91 -1.66744 -0.00006 0.00348 -0.03016 -0.02670 -1.69414 D92 -0.68420 0.00066 0.00086 0.00971 0.01056 -0.67365 D93 -2.69558 0.00020 0.00060 0.00631 0.00694 -2.68864 D94 1.47981 0.00030 0.00077 0.00693 0.00771 1.48752 D95 1.43351 0.00014 0.00054 0.00678 0.00733 1.44084 D96 -0.57786 -0.00032 0.00028 0.00338 0.00371 -0.57416 D97 -2.68566 -0.00022 0.00045 0.00400 0.00448 -2.68118 D98 -2.83400 0.00040 0.00077 0.00639 0.00715 -2.82684 D99 1.43782 -0.00006 0.00052 0.00300 0.00353 1.44135 D100 -0.66998 0.00004 0.00069 0.00362 0.00431 -0.66567 D101 3.12576 0.00025 0.00088 -0.00236 -0.00148 3.12427 D102 0.00543 -0.00003 0.00064 -0.00407 -0.00344 0.00199 D103 -0.03033 0.00036 0.00012 0.00038 0.00051 -0.02982 D104 3.13253 0.00009 -0.00012 -0.00132 -0.00145 3.13108 D105 0.03660 -0.00025 -0.00158 0.00190 0.00032 0.03692 D106 -3.12602 0.00004 -0.00134 0.00366 0.00231 -3.12371 D107 -3.09321 -0.00051 -0.00089 -0.00195 -0.00283 -3.09604 D108 0.02736 -0.00022 -0.00065 -0.00019 -0.00084 0.02652 Item Value Threshold Converged? Maximum Force 0.004947 0.002500 NO RMS Force 0.000803 0.001667 YES Maximum Displacement 0.376943 0.010000 NO RMS Displacement 0.100083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.918436 0.000000 3 P 2.934134 4.969958 0.000000 4 O 1.610885 1.664552 3.557153 0.000000 5 O 1.637883 3.757142 1.639092 2.524999 0.000000 6 O 3.936857 1.599733 5.876147 2.456101 4.930252 7 O 1.582232 4.071375 3.119586 2.546185 2.565478 8 O 3.145816 1.596740 5.784972 2.573443 4.330480 9 O 3.866399 6.258140 1.589413 4.885578 2.537755 10 O 3.993316 5.248696 1.596710 4.164952 2.537512 11 O 9.345311 7.107448 11.559620 8.108348 10.615783 12 O 8.602261 6.218964 10.293152 7.123343 9.596073 13 O 6.107186 4.328042 8.163271 4.864677 7.371161 14 O 1.478941 3.198749 4.112035 2.584550 2.588444 15 O 3.714687 1.472693 5.114623 2.614145 3.978797 16 O 3.188088 5.180661 1.481342 3.585936 2.588821 17 O 9.403283 7.829246 11.850038 8.493698 10.893342 18 N 8.526233 8.261863 11.212730 8.410863 10.162611 19 N 7.130125 5.758715 9.595531 6.273675 8.633923 20 N 8.701101 7.745316 11.323872 8.159330 10.304947 21 C 5.259285 2.623173 7.283020 3.849781 6.270980 22 C 7.262301 5.484029 9.481558 6.127332 8.617868 23 C 6.233469 3.913259 8.111424 4.792192 7.295108 24 C 7.952104 5.724525 10.199584 6.723166 9.223372 25 C 7.653376 5.169092 9.597001 6.236936 8.723735 26 C 8.431140 7.112465 10.956569 7.657416 9.972011 27 C 7.839939 7.257565 10.510158 7.507453 9.470732 28 C 6.046183 5.099883 8.614660 5.405311 7.614865 29 C 6.416024 5.939382 9.084831 6.096465 8.044520 30 H 2.166492 4.463490 2.632730 2.816988 2.623653 31 H 2.632267 2.166612 5.372930 2.608264 3.823342 32 H 4.156357 6.408697 2.181924 5.207678 2.704698 33 H 4.287169 5.131232 2.165544 4.109870 3.067255 34 H 9.588638 7.559975 11.895999 8.453421 10.946658 35 H 9.353483 6.995965 11.161711 7.923836 10.422933 36 H 9.528267 9.185800 12.201797 9.376566 11.165094 37 H 8.189130 8.263099 10.838256 8.257937 9.809559 38 H 5.730693 2.872421 7.513999 4.275648 6.519429 39 H 5.370398 2.855757 7.708765 4.178118 6.527528 40 H 8.033393 6.375678 10.094950 6.883558 9.360794 41 H 6.351703 4.145334 7.865992 4.820876 7.246662 42 H 7.697118 5.448331 10.123515 6.577809 9.004527 43 H 7.898568 5.193562 9.831177 6.475105 8.876765 44 H 5.085144 4.115959 7.592509 4.350451 6.615975 45 H 5.829012 5.808173 8.518271 5.769488 7.465023 6 7 8 9 10 6 O 0.000000 7 O 4.630547 0.000000 8 O 2.513054 4.266629 0.000000 9 O 7.297914 3.917873 6.834933 0.000000 10 O 6.177959 4.519399 6.320470 2.506582 0.000000 11 O 5.783540 9.658936 7.001129 12.959862 11.914009 12 O 4.741079 8.955450 6.709629 11.814529 10.397862 13 O 2.832927 6.240525 4.543068 9.568593 8.661948 14 O 4.404973 2.603197 2.703430 4.699682 5.095693 15 O 2.629388 5.065148 2.636019 6.369690 4.959887 16 O 5.714440 2.713739 6.043684 2.589556 2.633877 17 O 6.606074 9.393118 7.368607 13.100856 12.536638 18 N 7.682293 8.192350 7.224458 12.021032 12.354458 19 N 4.608949 7.115965 5.313318 10.821791 10.342964 20 N 6.814008 8.525772 6.962622 12.379965 12.253035 21 C 1.449295 5.994233 3.088868 8.692259 7.484655 22 C 4.085480 7.359073 5.411466 10.841421 10.031199 23 C 2.399151 6.663524 4.407566 9.583521 8.353299 24 C 4.421438 8.315058 5.624048 11.583855 10.579613 25 C 3.793711 8.137729 5.468601 11.063077 9.771285 26 C 6.003397 8.364952 6.533513 12.138162 11.745330 27 C 6.525376 7.594914 6.351972 11.458088 11.547302 28 C 4.197375 5.961149 4.497554 9.743619 9.494699 29 C 5.290913 6.197416 5.077157 10.048694 10.120664 30 H 4.904154 0.993070 4.949938 3.557714 4.031318 31 H 3.315177 3.824648 0.989772 6.245682 6.043878 32 H 7.601646 4.499955 6.916499 0.972511 2.686258 33 H 5.857113 4.752025 6.381741 3.336467 0.972340 34 H 6.247856 9.784760 7.320885 13.253661 12.366465 35 H 5.530335 9.668327 7.333434 12.665094 11.320097 36 H 8.538256 9.177101 8.159644 13.017817 13.337627 37 H 7.828366 7.767271 7.183994 11.538070 12.062859 38 H 2.082533 6.639637 3.543868 8.935535 7.490200 39 H 2.083766 6.148734 2.712470 9.015011 8.031086 40 H 4.895236 7.980855 6.419485 11.479063 10.645244 41 H 2.608256 6.712594 4.971166 9.399571 7.992468 42 H 4.378038 8.184933 5.089717 11.436682 10.534849 43 H 4.037446 8.574045 5.475406 11.280194 9.883918 44 H 3.214426 5.062657 3.689740 8.772359 8.431577 45 H 5.412105 5.532439 4.849561 9.357544 9.658190 11 12 13 14 15 11 O 0.000000 12 O 2.614510 0.000000 13 O 3.569227 3.058924 0.000000 14 O 9.405553 9.014685 6.478423 0.000000 15 O 7.854611 6.726948 5.404192 3.977103 0.000000 16 O 11.130180 9.830231 7.612797 4.573568 5.615798 17 O 2.676525 4.774697 4.071250 9.340543 8.927236 18 N 6.854012 8.480205 6.188033 8.074244 9.632292 19 N 3.347817 4.451452 2.352027 7.124188 6.990724 20 N 4.689246 6.503026 4.726535 8.452367 9.031005 21 C 4.594448 3.695325 2.431943 5.488967 3.298985 22 C 2.484693 2.991207 1.408671 7.455914 6.549015 23 C 3.607749 2.393200 1.443927 6.624362 4.656365 24 C 1.402322 2.410406 2.376379 8.017965 6.536683 25 C 2.394040 1.409595 2.380802 7.901288 5.739980 26 C 3.395534 5.160222 3.661348 8.317507 8.319882 27 C 5.605350 7.130118 4.860286 7.513422 8.615365 28 C 4.596745 5.373193 2.665892 5.975702 6.460673 29 C 5.619642 6.682038 4.022680 6.148112 7.338385 30 H 10.022664 9.094286 6.508995 3.437303 5.332043 31 H 7.898653 7.661685 5.348627 1.831587 3.069636 32 H 13.313472 12.202670 10.019324 4.760175 6.360472 33 H 11.484880 9.814366 8.256570 5.510178 4.819578 34 H 0.986552 3.410680 3.815953 9.604442 8.436189 35 H 1.986987 0.976675 3.547378 9.686544 7.554354 36 H 7.096651 8.914307 6.845135 9.079948 10.540826 37 H 7.663377 9.117944 6.610922 7.696275 9.657651 38 H 5.018773 3.849443 3.380727 5.962667 3.023870 39 H 4.421060 4.169822 2.692451 5.310509 3.643796 40 H 2.561633 2.969747 2.069765 8.340037 7.427202 41 H 4.309144 2.439062 2.055931 6.962453 4.744077 42 H 2.083462 3.343459 2.854853 7.568978 6.250985 43 H 2.888720 2.080430 3.297338 8.048044 5.523972 44 H 4.921546 5.181088 2.211856 5.151678 5.507692 45 H 6.605512 7.487981 4.652081 5.473051 7.233068 16 17 18 19 20 16 O 0.000000 17 O 11.274062 0.000000 18 N 10.691109 4.571764 0.000000 19 N 9.047937 2.285963 4.055056 0.000000 20 N 10.757462 2.287099 2.285597 2.384805 0.000000 21 C 7.158673 5.803844 7.563434 4.122704 6.369336 22 C 8.926085 2.688628 5.532953 1.484243 3.713387 23 C 7.735283 4.937438 7.392728 3.512260 5.875342 24 C 9.816796 2.953800 6.367563 2.548726 4.427351 25 C 9.262297 4.411442 7.670493 3.703193 5.844887 26 C 10.390313 1.238670 3.541154 1.423541 1.355492 27 C 9.973449 3.474939 1.357413 2.697823 1.326438 28 C 8.094444 3.525719 3.621994 1.358870 2.766768 29 C 8.578256 4.026535 2.415695 2.364548 2.425293 30 H 1.851150 9.855750 8.897435 7.599169 9.117607 31 H 5.746052 8.067217 7.390876 5.964327 7.423299 32 H 3.437462 13.530430 12.429347 11.254688 12.808733 33 H 2.724267 12.224820 12.361802 10.084773 12.096583 34 H 11.404068 1.767809 6.161174 2.997935 3.924511 35 H 10.676837 4.285858 8.348252 4.441898 6.239605 36 H 11.650045 4.631927 1.009809 4.598318 2.441599 37 H 10.327811 5.476937 1.007435 4.667674 3.206777 38 H 7.532371 6.592942 8.572399 5.104506 7.326261 39 H 7.656710 5.392598 6.871346 3.727051 5.770504 40 H 9.412278 2.579062 5.865835 2.085229 3.912487 41 H 7.410992 5.719487 8.229149 4.346737 6.722449 42 H 9.868573 3.193299 6.028303 2.622068 4.278892 43 H 9.652302 5.128930 8.307545 4.503651 6.539878 44 H 7.093304 4.355212 4.556350 2.070231 3.844945 45 H 8.053541 5.109372 2.703559 3.351023 3.404165 21 22 23 24 25 21 C 0.000000 22 C 3.383943 0.000000 23 C 1.520439 2.354577 0.000000 24 C 3.269105 1.550358 2.403881 0.000000 25 C 2.554127 2.395754 1.534129 1.540582 0.000000 26 C 5.399611 2.475871 4.728097 3.143985 4.565303 27 C 6.324493 4.176908 6.064483 5.051151 6.330301 28 C 4.091362 2.488223 3.866539 3.581188 4.480220 29 C 5.297368 3.737418 5.212196 4.744947 5.777819 30 H 6.324310 7.705747 6.884575 8.699975 8.400735 31 H 4.054237 6.212571 5.331053 6.525037 6.433907 32 H 8.941376 11.279939 9.948422 11.923770 11.387208 33 H 7.132509 9.651211 7.887299 10.189200 9.291379 34 H 5.173212 2.502082 4.188739 1.915327 3.199074 35 H 4.417045 3.073919 3.138189 2.324493 1.908236 36 H 8.325501 6.035789 8.052159 6.799155 8.186870 37 H 7.880161 6.138125 7.826785 7.054570 8.264918 38 H 1.095375 4.249666 2.159530 3.830678 2.813688 39 H 1.095787 3.307698 2.172689 3.072266 2.832331 40 H 4.269301 1.096542 3.004553 2.177145 2.892733 41 H 2.148895 3.106540 1.093902 3.290756 2.166566 42 H 3.183545 2.173944 2.835562 1.101672 2.184359 43 H 2.640424 3.353749 2.202333 2.200859 1.101140 44 H 3.357009 2.630544 3.306287 3.712528 4.246931 45 H 5.658269 4.618719 5.782877 5.630856 6.528292 26 27 28 29 30 26 C 0.000000 27 C 2.324540 0.000000 28 C 2.423001 2.375131 0.000000 29 C 2.790176 1.430678 1.361526 0.000000 30 H 8.880621 8.250218 6.525935 6.863223 0.000000 31 H 7.144642 6.662960 4.992430 5.359360 4.605086 32 H 12.568941 11.879118 10.174379 10.469108 4.290855 33 H 11.501393 11.476758 9.333463 10.065548 4.174086 34 H 2.681965 4.968987 4.328753 5.193720 10.181939 35 H 4.884841 7.026144 5.541098 6.773936 9.850561 36 H 3.795236 2.031394 4.402769 3.314999 9.862277 37 H 4.377469 2.067858 3.970843 2.632587 8.498331 38 H 6.310244 7.338811 5.157520 6.348022 6.917012 39 H 4.909043 5.685402 3.634644 4.715033 6.632693 40 H 2.662377 4.550930 3.179117 4.308075 8.238757 41 H 5.563216 6.903138 4.660838 6.009100 6.775699 42 H 3.175994 4.778451 3.433780 4.456884 8.677368 43 H 5.307866 7.002972 5.199971 6.442460 8.870487 44 H 3.372637 3.392656 1.081290 2.157527 5.590943 45 H 3.872967 2.209097 2.132783 1.083124 6.268142 31 32 33 34 35 31 H 0.000000 32 H 6.277556 0.000000 33 H 6.250514 3.632304 0.000000 34 H 8.159764 13.637897 11.970562 0.000000 35 H 8.282621 13.056637 10.754961 2.764367 0.000000 36 H 8.358972 13.434735 13.324973 6.310676 8.679988 37 H 7.218389 11.946311 12.134620 7.023303 9.068014 38 H 4.498752 9.107181 7.100639 5.734870 4.618964 39 H 3.684595 9.213425 7.790305 4.902172 4.712655 40 H 7.201303 11.979744 10.204915 2.426013 2.888268 41 H 5.850936 9.810836 7.421975 4.920907 3.346306 42 H 5.967042 11.706116 10.231911 2.441944 3.304077 43 H 6.463316 11.518107 9.425217 3.791287 2.497817 44 H 4.210949 9.206332 8.256632 4.851364 5.536318 45 H 4.934672 9.766524 9.693782 6.236292 7.669723 36 37 38 39 40 36 H 0.000000 37 H 1.734523 0.000000 38 H 9.317155 8.904697 0.000000 39 H 7.630445 7.201781 1.787907 0.000000 40 H 6.250070 6.516520 5.073219 4.339166 0.000000 41 H 8.891885 8.625790 2.504408 3.068758 3.474552 42 H 6.500285 6.690444 3.731894 2.634387 3.038165 43 H 8.831129 8.897522 2.510327 2.826059 3.942199 44 H 5.399573 4.756541 4.447412 3.056558 3.409215 45 H 3.701896 2.502156 6.699219 5.080999 5.230919 41 42 43 44 45 41 H 0.000000 42 H 3.872645 0.000000 43 H 2.785771 2.427925 0.000000 44 H 4.006681 3.608410 4.936006 0.000000 45 H 6.525953 5.281569 7.143496 2.519995 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.253174 0.992794 0.416701 2 15 0 -1.391596 -1.128134 1.160648 3 15 0 -5.746725 0.137751 -0.871806 4 8 0 -2.347157 -0.296174 0.081074 5 8 0 -4.762533 0.356807 0.420480 6 8 0 -0.188719 -1.465414 0.161411 7 8 0 -3.182310 1.914145 -0.867647 8 8 0 -0.788901 0.008553 2.106312 9 8 0 -6.995011 1.068828 -0.553825 10 8 0 -6.310963 -1.340405 -0.656926 11 8 0 5.559066 -2.094701 0.033766 12 8 0 3.811909 -3.673897 -1.101683 13 8 0 2.335857 -0.995496 -1.034904 14 8 0 -2.913107 1.632188 1.706196 15 8 0 -2.095118 -2.259002 1.789154 16 8 0 -5.058420 0.431112 -2.150302 17 8 0 6.092251 0.475865 -0.487474 18 7 0 4.442852 4.661516 0.325444 19 7 0 3.820760 0.727552 -0.436404 20 7 0 5.284278 2.583919 -0.121263 21 6 0 1.013356 -2.069253 0.700717 22 6 0 3.697970 -0.696732 -0.835545 23 6 0 1.988006 -2.268582 -0.449091 24 6 0 4.226017 -1.701489 0.220503 25 6 0 3.311417 -2.917068 -0.022944 26 6 0 5.139858 1.254041 -0.340188 27 6 0 4.216821 3.347443 0.071096 28 6 0 2.733313 1.520051 -0.246850 29 6 0 2.878063 2.844185 0.035058 30 1 0 -3.639713 1.510441 -1.651225 31 1 0 -1.465287 0.697001 2.325835 32 1 0 -7.407447 0.911993 0.312821 33 1 0 -5.857710 -1.998123 -1.211375 34 1 0 6.046287 -1.265367 -0.185563 35 1 0 4.781290 -3.565210 -1.052872 36 1 0 5.390900 4.997120 0.234403 37 1 0 3.691065 5.332099 0.317592 38 1 0 0.757464 -3.033986 1.152000 39 1 0 1.433628 -1.409296 1.467904 40 1 0 4.263132 -0.815194 -1.767728 41 1 0 1.512923 -2.869406 -1.230070 42 1 0 4.054039 -1.286389 1.226384 43 1 0 3.202693 -3.534023 0.882625 44 1 0 1.774731 1.029121 -0.343261 45 1 0 2.015513 3.477306 0.203354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2366086 0.0606847 0.0525834 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3708.4731831173 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29411892 A.U. after 12 cycles Convg = 0.5295D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003639467 RMS 0.000574582 Step number 43 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00310 0.00420 0.00551 0.00853 Eigenvalues --- 0.01076 0.01219 0.01419 0.01663 0.01879 Eigenvalues --- 0.02314 0.02542 0.02594 0.02648 0.02882 Eigenvalues --- 0.02899 0.03236 0.03395 0.03575 0.03801 Eigenvalues --- 0.04377 0.04556 0.05097 0.05190 0.05221 Eigenvalues --- 0.05352 0.05463 0.05536 0.05720 0.05868 Eigenvalues --- 0.05957 0.06096 0.06325 0.06515 0.06822 Eigenvalues --- 0.07287 0.07726 0.08057 0.08902 0.11746 Eigenvalues --- 0.11994 0.13447 0.13798 0.14145 0.14336 Eigenvalues --- 0.14614 0.14755 0.15315 0.15509 0.15673 Eigenvalues --- 0.15931 0.15997 0.16004 0.16005 0.16075 Eigenvalues --- 0.16175 0.16332 0.16763 0.16952 0.17071 Eigenvalues --- 0.17347 0.17788 0.18758 0.19192 0.20158 Eigenvalues --- 0.20724 0.21586 0.21817 0.22026 0.22462 Eigenvalues --- 0.22623 0.23202 0.23557 0.23846 0.24698 Eigenvalues --- 0.24960 0.25067 0.25353 0.26015 0.27242 Eigenvalues --- 0.28628 0.29941 0.31670 0.33746 0.33984 Eigenvalues --- 0.34264 0.34295 0.34391 0.34591 0.37323 Eigenvalues --- 0.39099 0.40037 0.41149 0.42487 0.45745 Eigenvalues --- 0.47428 0.48470 0.49350 0.50633 0.51131 Eigenvalues --- 0.52896 0.53118 0.53914 0.56306 0.58640 Eigenvalues --- 0.60426 0.61067 0.61738 0.62962 0.67702 Eigenvalues --- 0.70235 0.71530 0.75840 0.77037 0.77915 Eigenvalues --- 0.79533 0.83060 0.89146 0.91961 0.94228 Eigenvalues --- 0.95974 0.98063 0.98467 0.99872 1.00200 Eigenvalues --- 1.00761 1.02220 1.22827 1.368621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.348 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45799 -0.48500 0.00593 -0.69011 0.71120 Cosine: 0.827 > 0.670 Length: 1.266 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.08853983 RMS(Int)= 0.00160105 Iteration 2 RMS(Cart)= 0.00358326 RMS(Int)= 0.00001528 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00001452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001452 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04413 0.00117 0.00124 0.00047 0.00170 3.04583 R2 3.09515 -0.00019 0.00144 0.00022 0.00165 3.09680 R3 2.98998 -0.00239 -0.00415 -0.00565 -0.00980 2.98019 R4 2.79479 -0.00054 -0.00075 0.00022 -0.00053 2.79426 R5 3.14555 -0.00006 -0.00250 0.00039 -0.00210 3.14344 R6 3.02306 -0.00109 -0.00071 -0.00038 -0.00109 3.02197 R7 3.01740 0.00140 0.00021 -0.00084 -0.00063 3.01677 R8 2.78299 0.00037 0.00005 0.00039 0.00044 2.78343 R9 3.09744 -0.00364 -0.00703 -0.00226 -0.00929 3.08814 R10 3.00356 0.00100 -0.00206 -0.00138 -0.00344 3.00012 R11 3.01735 0.00070 -0.00023 -0.00003 -0.00026 3.01709 R12 2.79933 0.00024 0.00086 -0.00002 0.00084 2.80017 R13 2.73877 -0.00082 0.00044 -0.00021 0.00023 2.73900 R14 1.87663 -0.00012 0.00181 0.00005 0.00186 1.87849 R15 1.87040 0.00047 -0.00288 0.00088 -0.00200 1.86839 R16 1.83778 0.00048 -0.00051 -0.00012 -0.00063 1.83715 R17 1.83746 0.00070 -0.00050 0.00007 -0.00043 1.83702 R18 2.65000 -0.00043 0.00011 -0.00039 -0.00028 2.64973 R19 1.86431 0.00059 0.00031 0.00115 0.00146 1.86578 R20 2.66375 0.00089 -0.00146 0.00136 -0.00010 2.66365 R21 1.84565 0.00094 0.00034 0.00095 0.00129 1.84694 R22 2.66200 -0.00037 -0.00134 0.00037 -0.00098 2.66102 R23 2.72863 -0.00061 0.00091 0.00086 0.00179 2.73042 R24 2.34075 0.00061 0.00001 -0.00082 -0.00082 2.33993 R25 2.56514 0.00053 0.00016 -0.00045 -0.00029 2.56485 R26 1.90826 0.00023 -0.00017 -0.00030 -0.00047 1.90779 R27 1.90378 0.00020 -0.00013 -0.00031 -0.00044 1.90334 R28 2.80481 -0.00117 -0.00063 -0.00154 -0.00218 2.80263 R29 2.69010 0.00109 0.00009 0.00208 0.00218 2.69228 R30 2.56789 0.00085 -0.00050 0.00086 0.00037 2.56826 R31 2.56151 0.00006 0.00010 -0.00069 -0.00058 2.56093 R32 2.50660 -0.00025 0.00047 -0.00039 0.00007 2.50668 R33 2.87321 -0.00028 0.00225 -0.00167 0.00058 2.87380 R34 2.06996 0.00013 -0.00044 0.00002 -0.00042 2.06954 R35 2.07074 -0.00015 -0.00002 -0.00003 -0.00005 2.07069 R36 2.92975 0.00016 -0.00102 0.00001 -0.00104 2.92871 R37 2.07216 -0.00020 -0.00006 -0.00008 -0.00014 2.07203 R38 2.89908 -0.00039 0.00277 -0.00038 0.00241 2.90150 R39 2.06718 -0.00006 -0.00032 0.00033 0.00001 2.06718 R40 2.91128 0.00072 -0.00102 0.00198 0.00096 2.91224 R41 2.08186 0.00003 -0.00008 0.00090 0.00082 2.08268 R42 2.08085 0.00003 0.00021 0.00009 0.00030 2.08116 R43 2.70359 0.00047 -0.00067 -0.00018 -0.00087 2.70272 R44 2.57291 -0.00025 -0.00001 -0.00052 -0.00054 2.57237 R45 2.04334 0.00078 -0.00117 -0.00033 -0.00150 2.04184 R46 2.04681 0.00006 -0.00021 -0.00025 -0.00046 2.04635 A1 1.78041 0.00000 -0.00618 0.00439 -0.00179 1.77862 A2 1.84588 -0.00057 0.00204 -0.00192 0.00013 1.84601 A3 1.98043 0.00041 0.00077 -0.00351 -0.00278 1.97765 A4 1.84342 -0.00020 -0.00070 0.00241 0.00172 1.84514 A5 1.95817 0.00042 0.00006 -0.00014 -0.00009 1.95808 A6 2.03275 -0.00012 0.00289 -0.00036 0.00252 2.03527 A7 1.70310 -0.00098 0.00147 -0.00061 0.00087 1.70397 A8 1.81831 0.00102 -0.00370 0.00160 -0.00208 1.81622 A9 1.96747 0.00021 -0.00067 -0.00184 -0.00251 1.96497 A10 1.80926 0.00008 -0.00262 0.00355 0.00093 1.81019 A11 2.05316 -0.00025 0.00132 -0.00387 -0.00255 2.05061 A12 2.06486 -0.00010 0.00328 0.00146 0.00473 2.06959 A13 1.80859 0.00054 -0.00052 0.00027 -0.00027 1.80832 A14 1.80267 -0.00054 0.00328 0.00283 0.00612 1.80879 A15 1.95518 0.00042 -0.00180 0.00305 0.00125 1.95643 A16 1.81095 -0.00005 0.00157 -0.00509 -0.00352 1.80742 A17 2.00598 -0.00012 -0.00234 0.00282 0.00047 2.00645 A18 2.05294 -0.00023 0.00038 -0.00381 -0.00344 2.04950 A19 2.19898 0.00115 0.00068 0.00315 0.00383 2.20281 A20 2.21856 -0.00246 0.00649 -0.00048 0.00601 2.22457 A21 2.07039 0.00004 0.00522 -0.00061 0.00461 2.07500 A22 1.96399 -0.00133 0.00593 -0.00502 0.00092 1.96491 A23 1.94827 0.00070 -0.00021 0.00653 0.00632 1.95459 A24 2.00081 0.00025 0.00079 0.00189 0.00268 2.00349 A25 1.96572 0.00020 -0.00007 0.00279 0.00272 1.96844 A26 1.83729 -0.00146 -0.00274 0.00146 -0.00129 1.83601 A27 1.82804 -0.00034 -0.00037 -0.00299 -0.00336 1.82468 A28 1.94177 0.00008 0.00023 -0.00066 -0.00039 1.94138 A29 2.05011 0.00001 -0.00007 0.00056 0.00052 2.05063 A30 2.11608 -0.00006 -0.00123 0.00036 -0.00083 2.11525 A31 2.06994 0.00000 -0.00027 0.00074 0.00051 2.07046 A32 2.03727 0.00025 0.00069 0.00312 0.00377 2.04104 A33 2.13052 -0.00012 -0.00077 -0.00179 -0.00260 2.12792 A34 2.11346 -0.00012 0.00003 -0.00159 -0.00152 2.11195 A35 2.09720 0.00004 0.00051 0.00012 0.00068 2.09788 A36 1.88063 -0.00083 0.00277 0.00152 0.00428 1.88491 A37 1.90339 0.00081 -0.00178 0.00035 -0.00142 1.90197 A38 1.90467 -0.00019 0.00010 -0.00074 -0.00066 1.90402 A39 1.92394 -0.00004 -0.00118 -0.00131 -0.00248 1.92146 A40 1.94181 0.00031 0.00075 -0.00017 0.00057 1.94237 A41 1.90879 -0.00005 -0.00064 0.00037 -0.00027 1.90852 A42 1.89819 -0.00036 0.00060 -0.00317 -0.00256 1.89563 A43 1.86324 -0.00010 -0.00041 -0.00512 -0.00555 1.85769 A44 1.93387 0.00008 0.00064 0.00343 0.00408 1.93794 A45 1.99385 -0.00006 -0.00183 0.00471 0.00287 1.99672 A46 1.86465 -0.00001 0.00038 -0.00109 -0.00072 1.86393 A47 1.91082 0.00046 0.00069 0.00142 0.00211 1.91293 A48 1.92373 -0.00027 0.00193 -0.00163 0.00031 1.92404 A49 1.85206 0.00041 -0.00095 0.00221 0.00129 1.85336 A50 1.87469 -0.00010 -0.00127 0.00416 0.00285 1.87754 A51 1.98050 -0.00048 0.00000 -0.00191 -0.00195 1.97854 A52 1.91082 0.00015 0.00174 -0.00038 0.00136 1.91218 A53 1.91856 0.00030 -0.00159 -0.00204 -0.00363 1.91493 A54 1.99851 -0.00012 -0.00294 0.00457 0.00163 2.00014 A55 1.89870 0.00053 -0.00003 0.00178 0.00176 1.90046 A56 1.95587 -0.00031 0.00203 -0.00092 0.00111 1.95698 A57 1.77370 -0.00013 0.00061 -0.00263 -0.00204 1.77166 A58 1.90136 0.00010 0.00047 -0.00234 -0.00187 1.89949 A59 1.92720 -0.00004 -0.00027 -0.00065 -0.00094 1.92627 A60 1.89723 0.00008 0.00355 -0.00182 0.00172 1.89895 A61 1.91111 0.00045 -0.00180 0.00317 0.00136 1.91248 A62 1.94292 -0.00023 0.00055 -0.00016 0.00039 1.94331 A63 1.79517 -0.00040 0.00014 -0.00105 -0.00089 1.79427 A64 1.96070 0.00009 -0.00153 0.00007 -0.00146 1.95924 A65 1.95061 0.00000 -0.00087 -0.00020 -0.00109 1.94953 A66 2.06245 0.00045 -0.00006 0.00082 0.00074 2.06319 A67 2.15753 -0.00034 0.00067 -0.00147 -0.00082 2.15671 A68 2.06292 -0.00009 -0.00049 0.00064 0.00019 2.06312 A69 2.03802 -0.00008 0.00007 -0.00025 -0.00019 2.03783 A70 2.09563 -0.00016 0.00018 0.00015 0.00032 2.09595 A71 2.14947 0.00024 -0.00024 0.00009 -0.00013 2.14934 A72 2.10713 -0.00016 0.00051 0.00066 0.00121 2.10834 A73 2.01775 0.00028 0.00095 0.00080 0.00173 2.01947 A74 2.15828 -0.00013 -0.00143 -0.00147 -0.00292 2.15536 A75 2.03398 0.00014 -0.00014 0.00025 0.00013 2.03411 A76 2.13608 0.00010 0.00224 0.00159 0.00383 2.13991 A77 2.11296 -0.00023 -0.00206 -0.00183 -0.00389 2.10907 D1 -1.84089 -0.00016 -0.02994 0.06952 0.03957 -1.80132 D2 2.51811 0.00025 -0.02755 0.06587 0.03833 2.55644 D3 0.26906 0.00056 -0.03343 0.07035 0.03693 0.30599 D4 -1.49502 0.00074 -0.01002 0.07430 0.06431 -1.43071 D5 0.43103 0.00005 -0.01030 0.07466 0.06434 0.49538 D6 2.66282 0.00003 -0.00709 0.07587 0.06876 2.73157 D7 1.18478 0.00075 0.02989 -0.01462 0.01526 1.20004 D8 -0.69429 0.00105 0.03621 -0.01967 0.01653 -0.67775 D9 -2.88059 0.00074 0.03467 -0.02118 0.01350 -2.86709 D10 -2.50352 -0.00087 0.01145 -0.01628 -0.00483 -2.50835 D11 -0.64955 -0.00087 0.00838 -0.01239 -0.00402 -0.65357 D12 1.61072 -0.00009 0.00932 -0.01057 -0.00124 1.60948 D13 3.00952 0.00118 0.01757 0.01534 0.03289 3.04242 D14 1.14795 0.00038 0.02152 0.01309 0.03463 1.18258 D15 -1.16810 0.00065 0.01837 0.01088 0.02926 -1.13884 D16 0.70503 0.00062 0.01615 -0.04500 -0.02885 0.67618 D17 2.47867 -0.00010 0.01584 -0.04409 -0.02825 2.45041 D18 -1.49525 -0.00046 0.01787 -0.04494 -0.02706 -1.52231 D19 -2.04605 -0.00109 -0.02789 -0.07288 -0.10077 -2.14681 D20 2.35252 -0.00103 -0.03049 -0.06841 -0.09890 2.25362 D21 0.12637 -0.00063 -0.03215 -0.06751 -0.09966 0.02671 D22 -0.93497 0.00044 -0.00490 0.00897 0.00409 -0.93087 D23 0.94346 0.00002 -0.00097 0.01044 0.00945 0.95290 D24 -3.07405 -0.00040 -0.00087 0.00332 0.00245 -3.07161 D25 -1.76307 0.00105 -0.00854 0.06604 0.05751 -1.70556 D26 2.63727 0.00066 -0.00954 0.06647 0.05693 2.69420 D27 0.40024 0.00103 -0.00802 0.06980 0.06177 0.46201 D28 -3.13221 0.00022 -0.00608 0.03158 0.02549 -3.10672 D29 1.06260 0.00029 -0.00528 0.03207 0.02680 1.08939 D30 -1.02159 -0.00001 -0.00350 0.03185 0.02835 -0.99324 D31 0.75833 0.00031 0.01070 -0.02906 -0.01836 0.73997 D32 2.72868 0.00042 0.00975 -0.02860 -0.01884 2.70984 D33 -1.41856 0.00053 0.01073 -0.02880 -0.01806 -1.43662 D34 2.51399 -0.00001 0.00053 0.02536 0.02591 2.53990 D35 0.56519 0.00018 -0.00055 0.02594 0.02538 0.59057 D36 -1.60049 0.00001 0.00147 0.02405 0.02553 -1.57496 D37 -2.38269 0.00004 -0.00324 -0.04176 -0.04501 -2.42770 D38 -0.22348 -0.00031 -0.00535 -0.04105 -0.04639 -0.26987 D39 1.85593 0.00023 -0.00442 -0.04051 -0.04494 1.81099 D40 1.99470 -0.00041 0.00708 0.03368 0.04078 2.03548 D41 -0.15642 0.00007 0.00655 0.03557 0.04216 -0.11426 D42 -2.20789 -0.00044 0.00949 0.03478 0.04430 -2.16359 D43 0.13481 0.00001 0.00255 -0.00325 -0.00069 0.13412 D44 -3.01850 0.00006 0.00279 -0.00412 -0.00132 -3.01982 D45 2.94709 -0.00014 -0.00240 0.00251 0.00011 2.94720 D46 -0.20623 -0.00009 -0.00216 0.00165 -0.00051 -0.20675 D47 -3.01914 0.00041 -0.00426 0.00033 -0.00393 -3.02307 D48 1.18482 0.00083 -0.00297 0.00605 0.00308 1.18791 D49 -0.93093 0.00030 -0.00296 0.00208 -0.00088 -0.93181 D50 0.05636 0.00035 -0.00564 -0.00407 -0.00971 0.04665 D51 -2.02286 0.00077 -0.00435 0.00165 -0.00270 -2.02556 D52 2.14458 0.00024 -0.00434 -0.00232 -0.00666 2.13791 D53 -0.09865 -0.00012 0.00059 -0.00397 -0.00339 -0.10204 D54 3.01852 0.00075 0.00620 -0.00441 0.00177 3.02029 D55 3.10835 -0.00006 0.00198 0.00039 0.00238 3.11072 D56 -0.05767 0.00081 0.00759 -0.00005 0.00754 -0.05013 D57 -3.06743 -0.00026 -0.00222 0.00783 0.00559 -3.06184 D58 0.06619 -0.00014 0.00209 0.00604 0.00811 0.07430 D59 0.00522 -0.00031 -0.00365 0.00342 -0.00023 0.00499 D60 3.13884 -0.00019 0.00066 0.00162 0.00229 3.14114 D61 -3.10255 0.00019 0.00053 -0.00315 -0.00263 -3.10519 D62 0.06490 -0.00074 -0.00539 -0.00272 -0.00812 0.05678 D63 3.10679 0.00024 -0.00022 0.00141 0.00119 3.10798 D64 -0.02268 0.00020 -0.00046 0.00231 0.00183 -0.02085 D65 1.07660 -0.00061 -0.01888 0.01076 -0.00814 1.06846 D66 -3.13232 -0.00060 -0.01876 0.01118 -0.00756 -3.13989 D67 -0.98187 -0.00043 -0.01953 0.00688 -0.01263 -0.99450 D68 -3.13129 -0.00015 -0.02005 0.01135 -0.00872 -3.14001 D69 -1.05702 -0.00014 -0.01992 0.01176 -0.00814 -1.06517 D70 1.09343 0.00003 -0.02069 0.00747 -0.01322 1.08021 D71 -1.01060 -0.00004 -0.02117 0.01082 -0.01037 -1.02097 D72 1.06366 -0.00003 -0.02104 0.01123 -0.00980 1.05386 D73 -3.06907 0.00014 -0.02181 0.00694 -0.01487 -3.08394 D74 2.54605 0.00075 0.00141 0.03171 0.03310 2.57915 D75 0.50272 0.00025 0.00245 0.02908 0.03151 0.53423 D76 -1.53171 0.00032 0.00227 0.03204 0.03430 -1.49742 D77 -1.63828 0.00019 0.00074 0.02704 0.02778 -1.61050 D78 2.60158 -0.00031 0.00178 0.02442 0.02618 2.62776 D79 0.56714 -0.00024 0.00160 0.02737 0.02897 0.59611 D80 0.45174 0.00046 0.00050 0.02979 0.03030 0.48204 D81 -1.59158 -0.00004 0.00154 0.02717 0.02871 -1.56288 D82 2.65716 0.00003 0.00136 0.03013 0.03150 2.68866 D83 -1.55800 -0.00033 -0.00446 -0.01767 -0.02214 -1.58014 D84 0.46696 0.00003 -0.00498 -0.01535 -0.02031 0.44666 D85 2.56705 -0.00016 -0.00668 -0.01619 -0.02288 2.54417 D86 2.61019 0.00002 -0.00624 -0.01600 -0.02224 2.58796 D87 -1.64802 0.00038 -0.00676 -0.01368 -0.02041 -1.66843 D88 0.45207 0.00019 -0.00846 -0.01453 -0.02298 0.42909 D89 0.46399 -0.00007 -0.00730 -0.01260 -0.01990 0.44410 D90 2.48896 0.00029 -0.00782 -0.01028 -0.01807 2.47089 D91 -1.69414 0.00010 -0.00952 -0.01112 -0.02064 -1.71477 D92 -0.67365 -0.00001 0.00794 -0.01387 -0.00593 -0.67958 D93 -2.68864 -0.00010 0.00458 -0.01260 -0.00802 -2.69666 D94 1.48752 0.00003 0.00673 -0.01194 -0.00521 1.48232 D95 1.44084 0.00002 0.00487 -0.00921 -0.00434 1.43650 D96 -0.57416 -0.00007 0.00151 -0.00793 -0.00643 -0.58059 D97 -2.68118 0.00006 0.00366 -0.00728 -0.00362 -2.68479 D98 -2.82684 0.00005 0.00560 -0.01349 -0.00789 -2.83473 D99 1.44135 -0.00004 0.00224 -0.01221 -0.00998 1.43137 D100 -0.66567 0.00009 0.00439 -0.01156 -0.00716 -0.67284 D101 3.12427 0.00025 0.00415 0.00193 0.00608 3.13035 D102 0.00199 0.00005 -0.00005 0.00149 0.00143 0.00342 D103 -0.02982 0.00030 0.00440 0.00101 0.00541 -0.02441 D104 3.13108 0.00010 0.00020 0.00057 0.00076 3.13184 D105 0.03692 -0.00024 -0.00214 -0.00382 -0.00596 0.03095 D106 -3.12371 -0.00004 0.00204 -0.00334 -0.00131 -3.12502 D107 -3.09604 -0.00037 -0.00683 -0.00188 -0.00871 -3.10475 D108 0.02652 -0.00017 -0.00265 -0.00141 -0.00406 0.02245 Item Value Threshold Converged? Maximum Force 0.003639 0.002500 NO RMS Force 0.000575 0.001667 YES Maximum Displacement 0.412294 0.010000 NO RMS Displacement 0.088573 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.921082 0.000000 3 P 2.934881 4.899463 0.000000 4 O 1.611786 1.663439 3.520096 0.000000 5 O 1.638758 3.735804 1.634174 2.524548 0.000000 6 O 3.940050 1.599159 5.823085 2.455764 4.922429 7 O 1.577047 4.079182 3.144062 2.542921 2.563766 8 O 3.148445 1.596406 5.736312 2.570208 4.303679 9 O 3.909747 6.211318 1.587593 4.877983 2.532170 10 O 3.961081 5.085235 1.596573 4.063000 2.539642 11 O 9.368063 7.109957 11.541025 8.122014 10.622748 12 O 8.608826 6.223667 10.241597 7.125577 9.594443 13 O 6.110847 4.319788 8.162851 4.869596 7.380504 14 O 1.478659 3.206188 4.122866 2.582735 2.588876 15 O 3.714591 1.472927 5.000023 2.611214 3.942736 16 O 3.189235 5.151448 1.481788 3.573879 2.586099 17 O 9.474568 7.868154 11.915290 8.549147 10.956328 18 N 8.665652 8.344565 11.402643 8.523325 10.303372 19 N 7.201204 5.801531 9.671641 6.335084 8.701760 20 N 8.807166 7.807724 11.452057 8.245234 10.407080 21 C 5.273380 2.626341 7.216924 3.852856 6.259006 22 C 7.293245 5.495857 9.500860 6.152184 8.646060 23 C 6.239926 3.917421 8.068468 4.795257 7.294531 24 C 7.973904 5.727651 10.179049 6.736077 9.229295 25 C 7.663890 5.172127 9.544613 6.240537 8.718477 26 C 8.515214 7.161923 11.046703 7.725937 10.050390 27 C 7.962364 7.332175 10.668091 7.608523 9.591980 28 C 6.137224 5.160797 8.725770 5.488646 7.705787 29 C 6.537014 6.017406 9.240852 6.201009 8.165509 30 H 2.163137 4.472351 2.647126 2.821566 2.616899 31 H 2.628042 2.169810 5.336247 2.599451 3.797350 32 H 4.197262 6.346662 2.181730 5.192200 2.700140 33 H 4.204912 4.894553 2.167047 3.945067 3.044562 34 H 9.614837 7.563321 11.894512 8.469371 10.960174 35 H 9.371636 7.002512 11.125526 7.935281 10.429591 36 H 9.665985 9.265595 12.390606 9.486094 11.304274 37 H 8.338770 8.351290 11.052853 8.378446 9.964896 38 H 5.743058 2.887327 7.409387 4.272805 6.495546 39 H 5.399309 2.847447 7.658190 4.189896 6.517428 40 H 8.053352 6.376037 10.109263 6.895787 9.382513 41 H 6.355910 4.162981 7.821874 4.826402 7.254801 42 H 7.714005 5.441535 10.091264 6.583050 8.997378 43 H 7.904670 5.191933 9.751803 6.471933 8.856940 44 H 5.160910 4.170741 7.689872 4.428216 6.695902 45 H 5.964007 5.892384 8.701032 5.884265 7.602422 6 7 8 9 10 6 O 0.000000 7 O 4.644694 0.000000 8 O 2.513258 4.291510 0.000000 9 O 7.271237 4.003449 6.825441 0.000000 10 O 6.022287 4.511216 6.184280 2.501577 0.000000 11 O 5.791464 9.721712 7.007316 12.981340 11.765283 12 O 4.745032 8.976589 6.719430 11.784430 10.225981 13 O 2.834023 6.277517 4.516098 9.605610 8.557824 14 O 4.400896 2.600519 2.702804 4.766337 5.076147 15 O 2.627057 5.057924 2.639632 6.257250 4.743299 16 O 5.705275 2.728180 6.033951 2.588755 2.631394 17 O 6.643293 9.517228 7.412258 13.230858 12.478199 18 N 7.752786 8.405322 7.303273 12.311419 12.442354 19 N 4.653768 7.238819 5.349009 10.959057 10.307006 20 N 6.870548 8.696229 7.025062 12.590119 12.267293 21 C 1.449418 6.025833 3.113981 8.653728 7.296313 22 C 4.101962 7.430365 5.417385 10.907734 9.936174 23 C 2.403242 6.685968 4.412193 9.567527 8.197334 24 C 4.428773 8.374286 5.631337 11.603507 10.433028 25 C 3.796876 8.169441 5.479856 11.037482 9.594152 26 C 6.050589 8.505394 6.583447 12.297919 11.718091 27 C 6.591601 7.785485 6.422389 11.703961 11.599511 28 C 4.259103 6.107969 4.543047 9.920425 9.503370 29 C 5.361605 6.383480 5.144269 10.285637 10.177465 30 H 4.929704 0.994055 4.975076 3.612911 4.021794 31 H 3.309316 3.835795 0.988711 6.254489 5.940043 32 H 7.557576 4.579466 6.889087 0.972176 2.686146 33 H 5.624363 4.701394 6.173346 3.343555 0.972111 34 H 6.255524 9.855988 7.326796 13.300407 12.237046 35 H 5.539751 9.711248 7.345812 12.654925 11.157054 36 H 8.606029 9.389085 8.237787 13.309788 13.421048 37 H 7.901964 7.993031 7.264678 11.859723 12.182986 38 H 2.081447 6.655044 3.597987 8.849856 7.254907 39 H 2.083380 6.215150 2.735640 9.000341 7.849565 40 H 4.897200 8.039631 6.417723 11.541322 10.546238 41 H 2.620211 6.715013 4.983647 9.373560 7.846556 42 H 4.376266 8.244695 5.091158 11.447829 10.373635 43 H 4.034633 8.599108 5.490262 11.222193 9.672720 44 H 3.277098 5.188347 3.714673 8.925534 8.433128 45 H 5.484350 5.736865 4.918844 9.627653 9.749900 11 12 13 14 15 11 O 0.000000 12 O 2.621152 0.000000 13 O 3.574024 3.076476 0.000000 14 O 9.406727 9.011728 6.445965 0.000000 15 O 7.846474 6.729398 5.397986 3.999521 0.000000 16 O 11.173866 9.829917 7.667103 4.578746 5.547531 17 O 2.667847 4.758316 4.076034 9.380488 8.954967 18 N 6.838138 8.474815 6.182228 8.167258 9.708011 19 N 3.335883 4.446781 2.348507 7.155092 7.025470 20 N 4.674376 6.492396 4.724241 8.517678 9.083559 21 C 4.603398 3.690641 2.433234 5.504594 3.287191 22 C 2.485399 2.987377 1.408152 7.454558 6.555158 23 C 3.611258 2.395688 1.444877 6.618195 4.660193 24 C 1.402176 2.411944 2.370629 8.019619 6.530428 25 C 2.395852 1.409542 2.383742 7.902975 5.737165 26 C 3.382999 5.148999 3.661452 8.364743 8.359376 27 C 5.590878 7.125381 4.854843 7.590009 8.681982 28 C 4.585609 5.376808 2.657905 6.017058 6.514898 29 C 5.607230 6.684002 4.014246 6.218061 7.409921 30 H 10.105807 9.131611 6.579114 3.434587 5.315749 31 H 7.897778 7.663697 5.308490 1.827809 3.087712 32 H 13.303719 12.149757 10.030159 4.828963 6.232316 33 H 11.257359 9.569482 8.083485 5.432395 4.533878 34 H 0.987327 3.407739 3.812277 9.604486 8.429630 35 H 1.998150 0.977358 3.576877 9.690786 7.552145 36 H 7.080446 8.905189 6.841260 9.172865 10.612710 37 H 7.647589 9.114378 6.603561 7.796212 9.741034 38 H 5.029924 3.835107 3.380668 5.997772 3.022356 39 H 4.431590 4.164704 2.698633 5.336254 3.604851 40 H 2.572054 2.946627 2.072098 8.328833 7.421837 41 H 4.305699 2.433735 2.058841 6.958328 4.771796 42 H 2.084438 3.345562 2.830939 7.568318 6.232007 43 H 2.887521 2.080781 3.294041 8.054984 5.513168 44 H 4.913892 5.193598 2.204204 5.171171 5.558337 45 H 6.591825 7.490645 4.638474 5.552418 7.313159 16 17 18 19 20 16 O 0.000000 17 O 11.395786 0.000000 18 N 10.922652 4.570475 0.000000 19 N 9.177749 2.287115 4.055968 0.000000 20 N 10.936534 2.285944 2.285367 2.385679 0.000000 21 C 7.143157 5.847563 7.640456 4.174740 6.433479 22 C 9.001063 2.694753 5.532881 1.483090 3.715012 23 C 7.741175 4.946247 7.414389 3.526145 5.891413 24 C 9.855331 2.964915 6.372773 2.549663 4.433686 25 C 9.264104 4.414050 7.683140 3.709169 5.852800 26 C 10.534286 1.238239 3.540950 1.424693 1.355184 27 C 10.177352 3.474375 1.357262 2.698895 1.326477 28 C 8.254742 3.526079 3.621477 1.359063 2.766119 29 C 8.778119 4.026469 2.415384 2.365277 2.424830 30 H 1.861588 10.005282 9.137122 7.750754 9.315395 31 H 5.734068 8.101478 7.463210 5.986675 7.476358 32 H 3.437506 13.629688 12.691544 11.362699 12.988598 33 H 2.734002 12.085145 12.368887 9.971661 12.029495 34 H 11.464042 1.751169 6.134502 2.974921 3.899366 35 H 10.698090 4.276981 8.348192 4.446346 6.235695 36 H 11.882085 4.630318 1.009558 4.599534 2.441623 37 H 10.578837 5.475255 1.007202 4.668173 3.206101 38 H 7.474013 6.637210 8.660407 5.156928 7.395848 39 H 7.666025 5.463874 6.982857 3.807215 5.868765 40 H 9.481267 2.587595 5.865812 2.083643 3.915326 41 H 7.405484 5.706160 8.234456 4.344697 6.718749 42 H 9.897124 3.227372 6.049078 2.631070 4.304851 43 H 9.628852 5.137946 8.330756 4.514167 6.556504 44 H 7.239935 4.356857 4.553886 2.070865 3.843788 45 H 8.273754 5.109104 2.706954 3.349872 3.405036 21 22 23 24 25 21 C 0.000000 22 C 3.404760 0.000000 23 C 1.520748 2.354629 0.000000 24 C 3.281262 1.549807 2.404421 0.000000 25 C 2.553816 2.393726 1.535407 1.541092 0.000000 26 C 5.454686 2.478722 4.741502 3.151607 4.571516 27 C 6.397886 4.176886 6.085232 5.056524 6.342451 28 C 4.158631 2.485582 3.888457 3.581879 4.492833 29 C 5.373831 3.735392 5.236048 4.748619 5.792896 30 H 6.360323 7.805136 6.924106 8.777925 8.445939 31 H 4.074827 6.206216 5.326955 6.524989 6.439090 32 H 8.881391 11.318225 9.911118 11.914321 11.336956 33 H 6.860640 9.481260 7.655072 9.962810 9.035513 34 H 5.185590 2.495722 4.186714 1.914852 3.197263 35 H 4.416447 3.085557 3.145886 2.331582 1.906319 36 H 8.399756 6.036884 8.071831 6.804989 8.197433 37 H 7.959153 6.136878 7.849296 7.058671 8.278374 38 H 1.095152 4.267380 2.157837 3.847613 2.814128 39 H 1.095759 3.346282 2.173345 3.088929 2.827499 40 H 4.272211 1.096471 2.987083 2.178159 2.876441 41 H 2.150158 3.092212 1.093906 3.284492 2.165047 42 H 3.193036 2.172392 2.830050 1.102107 2.184453 43 H 2.632662 3.352453 2.202551 2.200654 1.101301 44 H 3.420343 2.628756 3.331284 3.710876 4.261554 45 H 5.734435 4.613423 5.805293 5.631580 6.542562 26 27 28 29 30 26 C 0.000000 27 C 2.324762 0.000000 28 C 2.423140 2.374588 0.000000 29 C 2.790433 1.430218 1.361239 0.000000 30 H 9.047959 8.467965 6.702726 7.076431 0.000000 31 H 7.183798 6.723748 5.021762 5.413566 4.614891 32 H 12.698525 12.095964 10.322850 10.678149 4.339212 33 H 11.393745 11.449120 9.267231 10.045720 4.139269 34 H 2.658099 4.942978 4.305456 5.168608 10.276433 35 H 4.881475 7.027592 5.551662 6.781882 9.911677 36 H 3.794973 2.031370 4.402460 3.314631 10.102000 37 H 4.376802 2.067057 3.970044 2.631691 8.751131 38 H 6.367709 7.420336 5.227837 6.432514 6.924658 39 H 4.995467 5.793611 3.731119 4.824329 6.701764 40 H 2.665509 4.550381 3.174340 4.303379 8.328013 41 H 5.556263 6.907212 4.671662 6.020540 6.795115 42 H 3.203628 4.798748 3.436432 4.468346 8.751478 43 H 5.321353 7.024643 5.218110 6.466288 8.901701 44 H 3.373222 3.390553 1.080494 2.154930 5.750413 45 H 3.873064 2.210741 2.130016 1.082883 6.497457 31 32 33 34 35 31 H 0.000000 32 H 6.275174 0.000000 33 H 6.078702 3.636840 0.000000 34 H 8.157010 13.652989 11.762106 0.000000 35 H 8.288139 13.019558 10.518044 2.770609 0.000000 36 H 8.431449 13.697841 13.326288 6.285117 8.676415 37 H 7.293337 12.241254 12.175717 6.996180 9.069902 38 H 4.550905 9.003860 6.777016 5.750238 4.605904 39 H 3.708096 9.170603 7.524199 4.924634 4.712046 40 H 7.186769 12.014552 10.033768 2.433897 2.892178 41 H 5.853098 9.769629 7.204934 4.907047 3.345565 42 H 5.963900 11.686756 9.988084 2.449497 3.309406 43 H 6.476241 11.434923 9.132649 3.791353 2.486316 44 H 4.216395 9.331993 8.187602 4.832038 5.554878 45 H 4.992581 10.010252 9.710523 6.210160 7.677881 36 37 38 39 40 36 H 0.000000 37 H 1.734371 0.000000 38 H 9.401513 8.996025 0.000000 39 H 7.739636 7.314296 1.787533 0.000000 40 H 6.252416 6.514472 5.066960 4.365932 0.000000 41 H 8.893052 8.633741 2.498669 3.070287 3.433584 42 H 6.524304 6.707491 3.756392 2.646355 3.043208 43 H 8.852164 8.921784 2.510311 2.802442 3.928561 44 H 5.397761 4.753581 4.512463 3.138654 3.405749 45 H 3.705043 2.505435 6.786730 5.187282 5.222624 41 42 43 44 45 41 H 0.000000 42 H 3.865201 0.000000 43 H 2.791104 2.428681 0.000000 44 H 4.028163 3.598169 4.952996 0.000000 45 H 6.539340 5.287139 7.167108 2.512881 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.271143 1.083274 0.358404 2 15 0 -1.432661 -1.046326 1.144221 3 15 0 -5.768897 0.099544 -0.827777 4 8 0 -2.375109 -0.220557 0.050180 5 8 0 -4.780313 0.448153 0.425897 6 8 0 -0.233202 -1.417334 0.153788 7 8 0 -3.231431 1.951449 -0.957564 8 8 0 -0.818317 0.099996 2.069986 9 8 0 -7.079410 0.939216 -0.514791 10 8 0 -6.214461 -1.407836 -0.547913 11 8 0 5.508242 -2.174516 0.094201 12 8 0 3.735334 -3.707935 -1.078770 13 8 0 2.320943 -0.977224 -0.992658 14 8 0 -2.896378 1.767183 1.614689 15 8 0 -2.153752 -2.159071 1.785577 16 8 0 -5.135791 0.392635 -2.135053 17 8 0 6.138460 0.354424 -0.475616 18 7 0 4.645755 4.606242 0.288005 19 7 0 3.876406 0.688274 -0.425089 20 7 0 5.408563 2.493311 -0.132173 21 6 0 0.945298 -2.066002 0.693399 22 6 0 3.695379 -0.733161 -0.807593 23 6 0 1.938064 -2.257269 -0.442605 24 6 0 4.181901 -1.749548 0.256435 25 6 0 3.240662 -2.941674 -0.004083 26 6 0 5.215113 1.167914 -0.338137 27 6 0 4.370358 3.299144 0.047566 28 6 0 2.820110 1.524801 -0.247567 29 6 0 3.014016 2.846762 0.012803 30 1 0 -3.720978 1.525650 -1.710682 31 1 0 -1.474169 0.815754 2.257330 32 1 0 -7.458123 0.789827 0.368037 33 1 0 -5.690210 -2.054676 -1.049670 34 1 0 6.015458 -1.358536 -0.133228 35 1 0 4.707304 -3.641669 -1.000588 36 1 0 5.605997 4.904500 0.197540 37 1 0 3.919867 5.304245 0.269723 38 1 0 0.658021 -3.037431 1.109521 39 1 0 1.366259 -1.440562 1.488575 40 1 0 4.250952 -0.883337 -1.740885 41 1 0 1.469704 -2.834796 -1.244934 42 1 0 4.000293 -1.329404 1.259000 43 1 0 3.104689 -3.557945 0.898461 44 1 0 1.843292 1.070847 -0.332529 45 1 0 2.173159 3.510879 0.169468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2396561 0.0600249 0.0520456 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3704.9123355592 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29467814 A.U. after 12 cycles Convg = 0.5638D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006345051 RMS 0.000712042 Step number 44 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 3.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00313 0.00388 0.00439 0.00844 Eigenvalues --- 0.01030 0.01088 0.01226 0.01670 0.01845 Eigenvalues --- 0.02266 0.02542 0.02580 0.02646 0.02872 Eigenvalues --- 0.02892 0.03236 0.03385 0.03574 0.03813 Eigenvalues --- 0.04355 0.04568 0.04908 0.05194 0.05231 Eigenvalues --- 0.05348 0.05453 0.05539 0.05728 0.05879 Eigenvalues --- 0.05953 0.06083 0.06321 0.06518 0.06845 Eigenvalues --- 0.07277 0.07748 0.07968 0.08931 0.11784 Eigenvalues --- 0.12013 0.13422 0.13832 0.14232 0.14382 Eigenvalues --- 0.14648 0.14923 0.15310 0.15479 0.15674 Eigenvalues --- 0.15956 0.15997 0.16003 0.16062 0.16075 Eigenvalues --- 0.16155 0.16323 0.16737 0.16939 0.17069 Eigenvalues --- 0.17564 0.17899 0.18798 0.19181 0.20189 Eigenvalues --- 0.20811 0.21541 0.21890 0.22003 0.22455 Eigenvalues --- 0.22623 0.23226 0.23554 0.23728 0.24732 Eigenvalues --- 0.24984 0.25045 0.25979 0.26139 0.27407 Eigenvalues --- 0.28715 0.29957 0.32270 0.33784 0.34004 Eigenvalues --- 0.34260 0.34303 0.34390 0.34589 0.37435 Eigenvalues --- 0.39681 0.39873 0.41136 0.42519 0.45533 Eigenvalues --- 0.47484 0.48470 0.49298 0.50626 0.51404 Eigenvalues --- 0.52678 0.53068 0.54864 0.56595 0.58659 Eigenvalues --- 0.61063 0.61397 0.61803 0.66897 0.68184 Eigenvalues --- 0.70742 0.72754 0.76373 0.77061 0.78210 Eigenvalues --- 0.79787 0.84077 0.89042 0.91719 0.94321 Eigenvalues --- 0.96594 0.98033 0.98453 0.99867 1.00304 Eigenvalues --- 1.00783 1.02416 1.23664 1.550081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.844 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.33525 -1.33525 Cosine: 0.844 > 0.500 Length: 1.250 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.28904273 RMS(Int)= 0.01761538 Iteration 2 RMS(Cart)= 0.05339769 RMS(Int)= 0.00139402 Iteration 3 RMS(Cart)= 0.00225659 RMS(Int)= 0.00038363 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00038361 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04583 0.00111 0.00227 0.00261 0.00488 3.05072 R2 3.09680 -0.00135 0.00221 0.00192 0.00413 3.10093 R3 2.98019 0.00073 -0.01308 -0.00553 -0.01862 2.96157 R4 2.79426 -0.00033 -0.00071 0.00032 -0.00039 2.79387 R5 3.14344 0.00028 -0.00281 0.00140 -0.00141 3.14203 R6 3.02197 -0.00111 -0.00145 0.00044 -0.00101 3.02097 R7 3.01677 0.00107 -0.00084 -0.00161 -0.00245 3.01432 R8 2.78343 0.00034 0.00059 0.00098 0.00157 2.78500 R9 3.08814 -0.00175 -0.01241 -0.00110 -0.01351 3.07464 R10 3.00012 0.00187 -0.00459 -0.00182 -0.00641 2.99371 R11 3.01709 0.00098 -0.00035 0.00090 0.00055 3.01764 R12 2.80017 0.00010 0.00112 0.00066 0.00179 2.80196 R13 2.73900 -0.00126 0.00031 0.00054 0.00085 2.73985 R14 1.87849 -0.00051 0.00248 0.00255 0.00504 1.88353 R15 1.86839 0.00143 -0.00268 0.00268 0.00000 1.86840 R16 1.83715 0.00071 -0.00084 0.00049 -0.00035 1.83679 R17 1.83702 0.00092 -0.00058 0.00111 0.00053 1.83755 R18 2.64973 -0.00028 -0.00037 -0.00099 -0.00136 2.64837 R19 1.86578 0.00056 0.00196 0.00198 0.00393 1.86971 R20 2.66365 0.00081 -0.00013 0.00134 0.00121 2.66486 R21 1.84694 0.00042 0.00172 0.00126 0.00299 1.84992 R22 2.66102 0.00012 -0.00131 0.00117 -0.00041 2.66061 R23 2.73042 -0.00131 0.00240 -0.00091 0.00124 2.73166 R24 2.33993 0.00108 -0.00109 0.00084 -0.00025 2.33968 R25 2.56485 0.00062 -0.00038 0.00008 -0.00030 2.56455 R26 1.90779 0.00046 -0.00063 0.00043 -0.00020 1.90759 R27 1.90334 0.00042 -0.00059 0.00033 -0.00025 1.90308 R28 2.80263 -0.00041 -0.00291 -0.00203 -0.00494 2.79770 R29 2.69228 0.00056 0.00291 0.00130 0.00421 2.69649 R30 2.56826 0.00085 0.00049 0.00050 0.00099 2.56925 R31 2.56093 0.00014 -0.00078 -0.00058 -0.00136 2.55957 R32 2.50668 -0.00025 0.00010 0.00014 0.00024 2.50692 R33 2.87380 -0.00104 0.00078 -0.00399 -0.00321 2.87059 R34 2.06954 0.00021 -0.00056 0.00020 -0.00036 2.06918 R35 2.07069 -0.00010 -0.00007 -0.00010 -0.00017 2.07051 R36 2.92871 0.00020 -0.00139 -0.00195 -0.00328 2.92543 R37 2.07203 0.00002 -0.00018 0.00077 0.00058 2.07261 R38 2.90150 -0.00062 0.00322 0.00063 0.00398 2.90547 R39 2.06718 0.00006 0.00001 0.00052 0.00053 2.06771 R40 2.91224 0.00010 0.00129 -0.00283 -0.00123 2.91101 R41 2.08268 -0.00007 0.00110 0.00037 0.00147 2.08415 R42 2.08116 -0.00001 0.00041 -0.00058 -0.00017 2.08098 R43 2.70272 0.00053 -0.00116 0.00024 -0.00092 2.70180 R44 2.57237 0.00011 -0.00072 0.00012 -0.00060 2.57176 R45 2.04184 0.00124 -0.00201 0.00084 -0.00117 2.04067 R46 2.04635 0.00023 -0.00061 0.00023 -0.00038 2.04597 A1 1.77862 0.00071 -0.00239 0.00253 0.00013 1.77875 A2 1.84601 -0.00088 0.00017 -0.00310 -0.00292 1.84309 A3 1.97765 0.00074 -0.00371 -0.00300 -0.00671 1.97094 A4 1.84514 -0.00177 0.00230 0.00230 0.00459 1.84973 A5 1.95808 0.00040 -0.00013 -0.00514 -0.00530 1.95277 A6 2.03527 0.00062 0.00336 0.00629 0.00965 2.04493 A7 1.70397 -0.00116 0.00117 0.00115 0.00233 1.70630 A8 1.81622 0.00146 -0.00278 -0.00306 -0.00584 1.81038 A9 1.96497 0.00052 -0.00335 -0.00095 -0.00430 1.96067 A10 1.81019 0.00025 0.00124 0.00732 0.00856 1.81875 A11 2.05061 -0.00008 -0.00341 -0.00367 -0.00711 2.04350 A12 2.06959 -0.00087 0.00631 -0.00035 0.00596 2.07554 A13 1.80832 0.00062 -0.00036 -0.00191 -0.00221 1.80611 A14 1.80879 0.00002 0.00817 0.01298 0.02116 1.82995 A15 1.95643 -0.00117 0.00167 -0.01007 -0.00843 1.94800 A16 1.80742 -0.00036 -0.00471 -0.00831 -0.01301 1.79441 A17 2.00645 0.00029 0.00062 0.00333 0.00392 2.01037 A18 2.04950 0.00063 -0.00459 0.00436 -0.00026 2.04924 A19 2.20281 0.00106 0.00512 -0.00028 0.00484 2.20765 A20 2.22457 -0.00635 0.00802 -0.01143 -0.00340 2.22117 A21 2.07500 -0.00081 0.00615 -0.00337 0.00278 2.07778 A22 1.96491 -0.00167 0.00122 -0.00355 -0.00232 1.96259 A23 1.95459 0.00015 0.00844 0.00208 0.01052 1.96511 A24 2.00349 0.00010 0.00357 -0.00026 0.00332 2.00681 A25 1.96844 0.00019 0.00363 0.00573 0.00936 1.97780 A26 1.83601 -0.00037 -0.00172 0.00423 0.00252 1.83852 A27 1.82468 0.00017 -0.00449 -0.00016 -0.00465 1.82003 A28 1.94138 -0.00021 -0.00052 -0.00343 -0.00788 1.93351 A29 2.05063 -0.00002 0.00070 0.00047 0.00117 2.05180 A30 2.11525 0.00004 -0.00111 0.00052 -0.00059 2.11466 A31 2.07046 -0.00005 0.00069 0.00018 0.00086 2.07132 A32 2.04104 0.00033 0.00503 -0.00097 0.00405 2.04509 A33 2.12792 -0.00020 -0.00347 0.00140 -0.00207 2.12585 A34 2.11195 -0.00012 -0.00203 -0.00025 -0.00230 2.10964 A35 2.09788 0.00015 0.00091 0.00037 0.00126 2.09914 A36 1.88491 -0.00169 0.00572 -0.00344 0.00228 1.88719 A37 1.90197 0.00104 -0.00190 -0.00128 -0.00317 1.89880 A38 1.90402 0.00031 -0.00088 0.00584 0.00496 1.90897 A39 1.92146 0.00031 -0.00332 0.00053 -0.00279 1.91867 A40 1.94237 0.00013 0.00076 -0.00278 -0.00204 1.94033 A41 1.90852 -0.00008 -0.00036 0.00115 0.00079 1.90931 A42 1.89563 -0.00061 -0.00342 -0.00369 -0.00632 1.88931 A43 1.85769 0.00007 -0.00741 -0.00344 -0.01260 1.84508 A44 1.93794 -0.00013 0.00544 0.00356 0.00941 1.94736 A45 1.99672 0.00015 0.00384 0.00245 0.00697 2.00369 A46 1.86393 0.00033 -0.00096 0.00197 0.00066 1.86459 A47 1.91293 0.00018 0.00282 -0.00070 0.00234 1.91526 A48 1.92404 -0.00068 0.00042 -0.00719 -0.00624 1.91781 A49 1.85336 0.00061 0.00173 0.00302 0.00327 1.85663 A50 1.87754 -0.00008 0.00381 0.00452 0.00872 1.88627 A51 1.97854 -0.00036 -0.00261 0.00313 0.00128 1.97982 A52 1.91218 0.00016 0.00181 -0.00226 -0.00080 1.91138 A53 1.91493 0.00037 -0.00484 -0.00096 -0.00571 1.90922 A54 2.00014 0.00055 0.00218 0.00438 0.00715 2.00729 A55 1.90046 0.00014 0.00235 -0.00432 -0.00141 1.89905 A56 1.95698 -0.00027 0.00148 0.00392 0.00513 1.96211 A57 1.77166 -0.00034 -0.00273 -0.00408 -0.00816 1.76351 A58 1.89949 -0.00004 -0.00250 -0.00034 -0.00274 1.89675 A59 1.92627 -0.00005 -0.00125 -0.00049 -0.00150 1.92477 A60 1.89895 -0.00011 0.00229 0.00220 0.00466 1.90361 A61 1.91248 0.00025 0.00182 -0.00861 -0.00656 1.90592 A62 1.94331 -0.00004 0.00052 -0.00047 -0.00019 1.94313 A63 1.79427 -0.00005 -0.00119 0.00452 0.00221 1.79648 A64 1.95924 0.00013 -0.00195 0.00208 0.00062 1.95986 A65 1.94953 -0.00017 -0.00145 0.00038 -0.00066 1.94886 A66 2.06319 0.00033 0.00098 -0.00101 -0.00003 2.06316 A67 2.15671 -0.00033 -0.00110 0.00097 -0.00013 2.15658 A68 2.06312 0.00001 0.00026 0.00001 0.00025 2.06336 A69 2.03783 0.00004 -0.00026 0.00041 0.00016 2.03799 A70 2.09595 -0.00009 0.00042 -0.00002 0.00041 2.09636 A71 2.14934 0.00005 -0.00018 -0.00040 -0.00060 2.14874 A72 2.10834 -0.00016 0.00161 -0.00036 0.00124 2.10958 A73 2.01947 0.00002 0.00231 -0.00047 0.00183 2.02131 A74 2.15536 0.00014 -0.00390 0.00084 -0.00306 2.15230 A75 2.03411 0.00010 0.00017 0.00058 0.00073 2.03484 A76 2.13991 -0.00033 0.00512 -0.00110 0.00401 2.14393 A77 2.10907 0.00023 -0.00519 0.00051 -0.00469 2.10438 D1 -1.80132 -0.00075 0.05284 0.12376 0.17659 -1.62473 D2 2.55644 0.00120 0.05118 0.12131 0.17250 2.72894 D3 0.30599 0.00056 0.04931 0.11769 0.16700 0.47299 D4 -1.43071 0.00101 0.08587 0.12247 0.20835 -1.22236 D5 0.49538 -0.00027 0.08591 0.12081 0.20673 0.70211 D6 2.73157 -0.00050 0.09181 0.12705 0.21884 2.95041 D7 1.20004 0.00046 0.02038 -0.04063 -0.02024 1.17979 D8 -0.67775 0.00069 0.02208 -0.04312 -0.02102 -0.69878 D9 -2.86709 0.00116 0.01803 -0.04264 -0.02464 -2.89173 D10 -2.50835 -0.00073 -0.00644 -0.03707 -0.04351 -2.55185 D11 -0.65357 -0.00050 -0.00537 -0.02967 -0.03506 -0.68863 D12 1.60948 -0.00017 -0.00165 -0.03304 -0.03469 1.57480 D13 3.04242 0.00111 0.04392 0.02324 0.06716 3.10958 D14 1.18258 -0.00013 0.04624 0.02457 0.07078 1.25335 D15 -1.13884 0.00092 0.03906 0.02118 0.06027 -1.07857 D16 0.67618 0.00075 -0.03853 -0.08758 -0.12611 0.55007 D17 2.45041 0.00002 -0.03773 -0.08502 -0.12278 2.32763 D18 -1.52231 -0.00058 -0.03613 -0.08344 -0.11953 -1.64184 D19 -2.14681 -0.00096 -0.13455 -0.13251 -0.26707 -2.41388 D20 2.25362 -0.00078 -0.13206 -0.12720 -0.25926 1.99436 D21 0.02671 -0.00086 -0.13307 -0.13547 -0.26852 -0.24182 D22 -0.93087 -0.00034 0.00546 0.00215 0.00760 -0.92327 D23 0.95290 -0.00024 0.01262 0.01278 0.02540 0.97830 D24 -3.07161 0.00050 0.00327 0.01413 0.01740 -3.05420 D25 -1.70556 0.00146 0.07679 0.12920 0.20591 -1.49964 D26 2.69420 0.00090 0.07601 0.12972 0.20582 2.90002 D27 0.46201 0.00037 0.08248 0.12922 0.21170 0.67371 D28 -3.10672 0.00039 0.03404 0.05421 0.08824 -3.01848 D29 1.08939 0.00041 0.03578 0.05629 0.09207 1.18146 D30 -0.99324 -0.00029 0.03786 0.05221 0.09008 -0.90317 D31 0.73997 0.00040 -0.02452 -0.03381 -0.05784 0.68213 D32 2.70984 0.00039 -0.02516 -0.03915 -0.06481 2.64503 D33 -1.43662 0.00024 -0.02412 -0.04018 -0.06429 -1.50091 D34 2.53990 -0.00019 0.03459 -0.00784 0.02617 2.56607 D35 0.59057 -0.00020 0.03389 -0.00993 0.02452 0.61509 D36 -1.57496 -0.00014 0.03408 -0.00396 0.03013 -1.54483 D37 -2.42770 -0.00005 -0.06010 -0.05677 -0.11676 -2.54446 D38 -0.26987 -0.00018 -0.06194 -0.05802 -0.11945 -0.38932 D39 1.81099 -0.00000 -0.06000 -0.05899 -0.11914 1.69186 D40 2.03548 -0.00027 0.05445 0.06133 0.11565 2.15113 D41 -0.11426 0.00019 0.05629 0.05984 0.11571 0.00145 D42 -2.16359 -0.00051 0.05916 0.05721 0.11634 -2.04725 D43 0.13412 0.00004 -0.00092 -0.00183 -0.00276 0.13137 D44 -3.01982 0.00006 -0.00176 -0.00345 -0.00522 -3.02504 D45 2.94720 -0.00009 0.00015 0.00219 0.00234 2.94954 D46 -0.20675 -0.00007 -0.00069 0.00057 -0.00012 -0.20686 D47 -3.02307 0.00059 -0.00524 0.00035 -0.00553 -3.02860 D48 1.18791 0.00084 0.00412 0.00576 0.01047 1.19838 D49 -0.93181 0.00028 -0.00118 0.00369 0.00257 -0.92923 D50 0.04665 0.00057 -0.01297 0.00309 -0.01053 0.03612 D51 -2.02556 0.00082 -0.00361 0.00850 0.00547 -2.02009 D52 2.13791 0.00027 -0.00890 0.00643 -0.00242 2.13549 D53 -0.10204 0.00009 -0.00453 0.00197 -0.00258 -0.10462 D54 3.02029 0.00062 0.00236 0.00072 0.00306 3.02336 D55 3.11072 0.00011 0.00318 -0.00082 0.00236 3.11308 D56 -0.05013 0.00064 0.01007 -0.00207 0.00800 -0.04212 D57 -3.06184 -0.00031 0.00746 -0.00072 0.00671 -3.05514 D58 0.07430 -0.00020 0.01083 0.00030 0.01111 0.08541 D59 0.00499 -0.00031 -0.00031 0.00210 0.00179 0.00678 D60 3.14114 -0.00020 0.00306 0.00312 0.00619 -3.13586 D61 -3.10519 0.00003 -0.00351 -0.00102 -0.00455 -3.10974 D62 0.05678 -0.00053 -0.01084 0.00032 -0.01052 0.04626 D63 3.10798 0.00016 0.00159 -0.00029 0.00129 3.10927 D64 -0.02085 0.00013 0.00245 0.00138 0.00383 -0.01702 D65 1.06846 -0.00067 -0.01087 0.02979 0.01946 1.08792 D66 -3.13989 -0.00061 -0.01010 0.03069 0.02012 -3.11977 D67 -0.99450 -0.00026 -0.01687 0.02995 0.01303 -0.98148 D68 -3.14001 -0.00025 -0.01164 0.02650 0.01538 -3.12462 D69 -1.06517 -0.00019 -0.01087 0.02740 0.01604 -1.04912 D70 1.08021 0.00016 -0.01765 0.02666 0.00895 1.08917 D71 -1.02097 -0.00005 -0.01385 0.02646 0.01314 -1.00783 D72 1.05386 0.00001 -0.01308 0.02736 0.01380 1.06767 D73 -3.08394 0.00036 -0.01985 0.02662 0.00671 -3.07723 D74 2.57915 0.00015 0.04420 0.02627 0.07017 2.64933 D75 0.53423 -0.00006 0.04207 0.03191 0.07363 0.60786 D76 -1.49742 0.00018 0.04580 0.03456 0.08027 -1.41714 D77 -1.61050 -0.00048 0.03709 0.02073 0.05771 -1.55280 D78 2.62776 -0.00069 0.03496 0.02638 0.06117 2.68893 D79 0.59611 -0.00045 0.03869 0.02903 0.06781 0.66392 D80 0.48204 0.00018 0.04046 0.02441 0.06502 0.54706 D81 -1.56288 -0.00004 0.03833 0.03005 0.06848 -1.49440 D82 2.68866 0.00020 0.04206 0.03270 0.07512 2.76378 D83 -1.58014 -0.00033 -0.02956 -0.02889 -0.05827 -1.63841 D84 0.44666 -0.00012 -0.02712 -0.03553 -0.06268 0.38398 D85 2.54417 -0.00028 -0.03055 -0.03130 -0.06182 2.48235 D86 2.58796 0.00033 -0.02969 -0.02388 -0.05350 2.53446 D87 -1.66843 0.00054 -0.02725 -0.03053 -0.05791 -1.72634 D88 0.42909 0.00038 -0.03068 -0.02629 -0.05705 0.37204 D89 0.44410 0.00010 -0.02657 -0.02244 -0.04912 0.39497 D90 2.47089 0.00031 -0.02412 -0.02908 -0.05353 2.41736 D91 -1.71477 0.00014 -0.02756 -0.02485 -0.05267 -1.76745 D92 -0.67958 -0.00031 -0.00792 0.00318 -0.00477 -0.68434 D93 -2.69666 -0.00025 -0.01071 0.00203 -0.00842 -2.70508 D94 1.48232 -0.00030 -0.00695 -0.00333 -0.01014 1.47218 D95 1.43650 0.00021 -0.00580 0.00415 -0.00145 1.43505 D96 -0.58059 0.00026 -0.00859 0.00299 -0.00510 -0.58569 D97 -2.68479 0.00022 -0.00483 -0.00236 -0.00682 -2.69162 D98 -2.83473 -0.00003 -0.01054 0.00150 -0.00925 -2.84399 D99 1.43137 0.00002 -0.01332 0.00034 -0.01291 1.41847 D100 -0.67284 -0.00002 -0.00957 -0.00502 -0.01462 -0.68746 D101 3.13035 0.00017 0.00812 0.00034 0.00847 3.13882 D102 0.00342 0.00005 0.00191 0.00114 0.00303 0.00645 D103 -0.02441 0.00019 0.00722 -0.00138 0.00585 -0.01856 D104 3.13184 0.00008 0.00102 -0.00058 0.00041 3.13226 D105 0.03095 -0.00010 -0.00796 -0.00042 -0.00839 0.02257 D106 -3.12502 0.00001 -0.00175 -0.00122 -0.00300 -3.12802 D107 -3.10475 -0.00022 -0.01164 -0.00152 -0.01315 -3.11790 D108 0.02245 -0.00011 -0.00543 -0.00231 -0.00776 0.01469 Item Value Threshold Converged? Maximum Force 0.006345 0.002500 NO RMS Force 0.000712 0.001667 YES Maximum Displacement 1.333039 0.010000 NO RMS Displacement 0.301793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.926282 0.000000 3 P 2.927970 4.619441 0.000000 4 O 1.614369 1.662690 3.396024 0.000000 5 O 1.640942 3.640192 1.627027 2.528380 0.000000 6 O 3.958372 1.598626 5.622706 2.457294 4.886707 7 O 1.567196 4.112222 3.211918 2.534393 2.562206 8 O 3.160264 1.595109 5.519572 2.562739 4.184406 9 O 4.002888 5.972603 1.584202 4.818643 2.521670 10 O 3.863259 4.536518 1.596864 3.777729 2.555151 11 O 9.463189 7.125548 11.434494 8.173366 10.632067 12 O 8.618142 6.222352 10.040954 7.114982 9.564975 13 O 6.139246 4.283200 8.156166 4.888854 7.405443 14 O 1.478454 3.241395 4.140226 2.579059 2.585955 15 O 3.699644 1.473757 4.548378 2.607519 3.782902 16 O 3.184041 4.985445 1.482734 3.499392 2.573490 17 O 9.701011 7.967858 12.067916 8.708627 11.124948 18 N 9.122883 8.571633 11.966315 8.874111 10.724538 19 N 7.433783 5.909498 9.878366 6.519923 8.892556 20 N 9.152776 7.976951 11.814266 8.507645 10.704165 21 C 5.308641 2.628405 6.953308 3.857664 6.193141 22 C 7.400414 5.518373 9.536628 6.226648 8.719870 23 C 6.257826 3.914697 7.907577 4.797368 7.275694 24 C 8.069358 5.747076 10.079097 6.792251 9.241067 25 C 7.697796 5.173622 9.333261 6.246846 8.679164 26 C 8.786866 7.291252 11.287495 7.930580 10.270932 27 C 8.363437 7.533445 11.132686 7.921408 9.951370 28 C 6.437002 5.313389 9.053717 5.743818 7.970565 29 C 6.933997 6.220303 9.710151 6.524704 8.524908 30 H 2.154642 4.462212 2.719095 2.801467 2.621058 31 H 2.605238 2.175705 5.166262 2.557899 3.684050 32 H 4.278134 6.066490 2.180614 5.116722 2.689588 33 H 3.948556 4.109705 2.173678 3.465573 2.970691 34 H 9.736135 7.591580 11.859241 8.539648 11.005623 35 H 9.407052 7.005619 10.951755 7.943776 10.413355 36 H 10.115380 9.486136 12.944756 9.825524 11.718568 37 H 8.827142 8.590335 11.698526 8.754095 10.431021 38 H 5.772339 2.928851 7.030267 4.268426 6.400244 39 H 5.465896 2.817574 7.400973 4.209979 6.431575 40 H 8.112867 6.357073 10.132351 6.919346 9.432958 41 H 6.341533 4.179233 7.666529 4.811184 7.254063 42 H 7.825886 5.459218 9.966583 6.647200 8.990005 43 H 7.932059 5.191858 9.442832 6.467216 8.772929 44 H 5.417647 4.300464 7.986451 4.668638 6.930800 45 H 6.415159 6.116773 9.269204 6.250779 8.021838 6 7 8 9 10 6 O 0.000000 7 O 4.718591 0.000000 8 O 2.520237 4.396636 0.000000 9 O 7.113509 4.204940 6.682252 0.000000 10 O 5.532095 4.493389 5.693302 2.486293 0.000000 11 O 5.823253 9.981149 7.043663 12.931892 11.265035 12 O 4.737541 9.059048 6.730953 11.600081 9.698593 13 O 2.840311 6.467157 4.407685 9.662624 8.247160 14 O 4.400372 2.599553 2.719893 4.922246 4.989892 15 O 2.621625 5.020547 2.643853 5.788220 3.990973 16 O 5.625300 2.782275 5.949255 2.589864 2.632237 17 O 6.749279 9.966930 7.522682 13.506844 12.241113 18 N 7.974264 9.187444 7.497104 13.097256 12.635418 19 N 4.789035 7.703862 5.420449 11.284337 10.156705 20 N 7.044523 9.320444 7.181061 13.122952 12.246710 21 C 1.449869 6.136845 3.167352 8.422008 6.682966 22 C 4.151799 7.719516 5.410869 11.026218 9.628081 23 C 2.404195 6.789899 4.400062 9.440922 7.721329 24 C 4.467654 8.629078 5.663613 11.562344 9.952152 25 C 3.800026 8.301037 5.504352 10.852897 9.025770 26 C 6.191540 9.022185 6.703592 12.676674 11.579736 27 C 6.797303 8.489614 6.589663 12.357170 11.695314 28 C 4.446128 6.671340 4.622046 10.381428 9.491172 29 C 5.579005 7.083898 5.282974 10.927524 10.299157 30 H 4.982424 0.996722 5.040146 3.780327 4.030394 31 H 3.283540 3.878511 0.988713 6.185718 5.558958 32 H 7.350627 4.758180 6.680302 0.971989 2.680586 33 H 4.901537 4.566472 5.449543 3.362397 0.972392 34 H 6.297338 10.162760 7.372393 13.345105 11.808272 35 H 5.544862 9.847051 7.365443 12.505285 10.633760 36 H 8.818394 10.160702 8.435825 14.092177 13.595126 37 H 8.133117 8.822965 7.453762 12.747094 12.472943 38 H 2.079403 6.705667 3.728562 8.476295 6.510763 39 H 2.087267 6.413346 2.787643 8.788134 7.202624 40 H 4.893493 8.271951 6.378690 11.650820 10.239346 41 H 2.614939 6.727819 4.973424 9.236668 7.433117 42 H 4.417937 8.532374 5.137565 11.386428 9.845901 43 H 4.029150 8.708327 5.543607 10.921347 8.981555 44 H 3.464962 5.695716 3.722441 9.332749 8.414383 45 H 5.716588 6.518163 5.057153 10.386710 9.984555 11 12 13 14 15 11 O 0.000000 12 O 2.613000 0.000000 13 O 3.583821 3.120489 0.000000 14 O 9.439301 8.987022 6.337703 0.000000 15 O 7.825574 6.732256 5.370001 4.077606 0.000000 16 O 11.269796 9.773143 7.847059 4.591159 5.217035 17 O 2.653487 4.691071 4.080264 9.493926 9.016354 18 N 6.804590 8.447739 6.171879 8.436670 9.894707 19 N 3.314247 4.425928 2.340851 7.235426 7.102401 20 N 4.644744 6.448404 4.718525 8.706723 9.211210 21 C 4.631808 3.680002 2.427063 5.544963 3.255550 22 C 2.488981 2.971150 1.407932 7.441001 6.560598 23 C 3.614828 2.401927 1.445533 6.585156 4.665200 24 C 1.401459 2.406335 2.357863 8.049662 6.516856 25 C 2.393537 1.410182 2.388893 7.908350 5.724570 26 C 3.359534 5.102976 3.659648 8.497586 8.450675 27 C 5.560334 7.100409 4.845015 7.808445 8.843026 28 C 4.562289 5.380685 2.644496 6.121394 6.635764 29 C 5.579313 6.680950 4.000279 6.407441 7.576130 30 H 10.362828 9.205437 6.819918 3.435990 5.206510 31 H 7.905759 7.637166 5.141922 1.824809 3.144499 32 H 13.148658 11.899216 9.992738 4.976878 5.729587 33 H 10.532882 8.852460 7.577328 5.151445 3.553969 34 H 0.989409 3.367977 3.805060 9.645149 8.422197 35 H 1.989255 0.978938 3.629727 9.683149 7.544530 36 H 7.047514 8.866697 6.834241 9.443271 10.791725 37 H 7.614424 9.095299 6.591597 8.077333 9.944080 38 H 5.043495 3.798277 3.374730 6.095367 3.033015 39 H 4.483737 4.165678 2.683289 5.404749 3.494662 40 H 2.596922 2.880779 2.078672 8.267112 7.392756 41 H 4.286682 2.424643 2.065981 6.900801 4.835939 42 H 2.087935 3.342672 2.775821 7.628681 6.199291 43 H 2.879924 2.081136 3.283057 8.094691 5.485632 44 H 4.896048 5.222734 2.191558 5.207899 5.665335 45 H 6.561938 7.496145 4.618538 5.768759 7.503839 16 17 18 19 20 16 O 0.000000 17 O 11.762128 0.000000 18 N 11.708343 4.569847 0.000000 19 N 9.596481 2.288943 4.057756 0.000000 20 N 11.522256 2.285105 2.285450 2.387174 0.000000 21 C 7.026078 5.947786 7.826648 4.295111 6.587037 22 C 9.233480 2.700728 5.532251 1.480478 3.715901 23 C 7.726857 4.953114 7.463713 3.554110 5.923286 24 C 9.950973 2.986212 6.381774 2.551711 4.445698 25 C 9.214897 4.407638 7.705243 3.717334 5.862817 26 C 10.992421 1.238105 3.540816 1.426920 1.354465 27 C 10.864314 3.474405 1.357104 2.700859 1.326605 28 C 8.797259 3.527143 3.621239 1.359589 2.765677 29 C 9.465122 4.026658 2.415106 2.366286 2.424117 30 H 1.924164 10.482647 9.979337 8.258604 9.985800 31 H 5.649086 8.170323 7.623821 6.002616 7.590421 32 H 3.438916 13.785892 13.335588 11.569209 13.388257 33 H 2.791417 11.612801 12.310692 9.594614 11.764407 34 H 11.636830 1.724260 6.087449 2.936283 3.855611 35 H 10.688217 4.207809 8.310051 4.425936 6.185202 36 H 12.661225 4.629863 1.009452 4.602380 2.442610 37 H 11.441929 5.474469 1.007067 4.669763 3.205997 38 H 7.216318 6.720024 8.855225 5.265583 7.544132 39 H 7.593146 5.635104 7.231387 3.978905 6.093726 40 H 9.694521 2.593774 5.866977 2.082109 3.918305 41 H 7.353244 5.648660 8.237019 4.328598 6.693701 42 H 9.979107 3.308906 6.097560 2.654790 4.367592 43 H 9.480821 5.151597 8.378902 4.534281 6.589968 44 H 7.746461 4.359602 4.551614 2.072000 3.843055 45 H 9.054521 5.109134 2.710610 3.348750 3.405848 21 22 23 24 25 21 C 0.000000 22 C 3.448956 0.000000 23 C 1.519050 2.348630 0.000000 24 C 3.320694 1.548069 2.407671 0.000000 25 C 2.555233 2.383885 1.537510 1.540440 0.000000 26 C 5.583522 2.481438 4.764584 3.166259 4.576655 27 C 6.573019 4.176283 6.131397 5.065541 6.362980 28 C 4.312426 2.482293 3.939103 3.580819 4.516127 29 C 5.551798 3.732387 5.291574 4.752356 5.820268 30 H 6.430755 8.129399 7.027634 9.030046 8.559140 31 H 4.108226 6.146230 5.274385 6.526699 6.435481 32 H 8.585759 11.333191 9.717075 11.772263 11.075624 33 H 6.003222 8.960167 6.968315 9.253084 8.249464 34 H 5.227332 2.484360 4.177683 1.917460 3.185620 35 H 4.414734 3.085490 3.156608 2.328114 1.904717 36 H 8.580264 6.038301 8.115188 6.816273 8.214788 37 H 8.148965 6.135359 7.902431 7.065442 8.303277 38 H 1.094961 4.295378 2.154178 3.879274 2.805605 39 H 1.095669 3.424826 2.170322 3.150478 2.833033 40 H 4.264817 1.096780 2.932798 2.178575 2.830700 41 H 2.148294 3.047933 1.094185 3.268481 2.162926 42 H 3.239203 2.169397 2.825528 1.102885 2.183370 43 H 2.623963 3.345058 2.204785 2.199533 1.101209 44 H 3.560594 2.627319 3.390486 3.703633 4.289706 45 H 5.916347 4.606902 5.864413 5.630866 6.572274 26 27 28 29 30 26 C 0.000000 27 C 2.325087 0.000000 28 C 2.423968 2.374436 0.000000 29 C 2.790668 1.429729 1.360919 0.000000 30 H 9.602763 9.225973 7.320106 7.832395 0.000000 31 H 7.257553 6.847823 5.036509 5.497803 4.626616 32 H 12.952891 12.612377 10.659237 11.186169 4.484649 33 H 11.018626 11.300665 9.030136 9.932663 4.081261 34 H 2.617585 4.897086 4.264892 5.123581 10.592047 35 H 4.832683 6.993981 5.550232 6.770000 10.041851 36 H 3.795294 2.031840 4.403181 3.314813 10.935367 37 H 4.376513 2.066467 3.969748 2.631097 9.650907 38 H 6.484808 7.598117 5.378867 6.616353 6.901204 39 H 5.192972 6.031526 3.922167 5.048570 6.851806 40 H 2.668309 4.550746 3.171524 4.299806 8.606289 41 H 5.521532 6.906432 4.693471 6.043372 6.813609 42 H 3.269382 4.845253 3.439317 4.489456 9.021771 43 H 5.346531 7.068452 5.252715 6.512334 8.965716 44 H 3.374916 3.388875 1.079874 2.152371 6.320735 45 H 3.873178 2.212492 2.126770 1.082683 7.337022 31 32 33 34 35 31 H 0.000000 32 H 6.162502 0.000000 33 H 5.472885 3.633993 0.000000 34 H 8.168218 13.586239 11.105685 0.000000 35 H 8.272442 12.790782 9.800328 2.732640 0.000000 36 H 8.598789 14.337178 13.245962 6.240784 8.627572 37 H 7.449249 12.985316 12.217131 6.948796 9.039572 38 H 4.675085 8.585254 5.779991 5.777990 4.574009 39 H 3.757801 8.869310 6.623695 5.009554 4.724317 40 H 7.087628 12.024546 9.528955 2.445701 2.867676 41 H 5.791953 9.589812 6.610016 4.858091 3.338914 42 H 5.993827 11.516405 9.216169 2.481205 3.305659 43 H 6.519649 11.059795 8.213404 3.789172 2.472527 44 H 4.149294 9.619653 7.956678 4.797575 5.577553 45 H 5.078112 10.632453 9.712053 6.163770 7.672661 36 37 38 39 40 36 H 0.000000 37 H 1.734608 0.000000 38 H 9.587537 9.199389 0.000000 39 H 7.988612 7.558552 1.787803 0.000000 40 H 6.256955 6.514434 5.031980 4.410564 0.000000 41 H 8.882716 8.646038 2.497488 3.067623 3.316148 42 H 6.582403 6.746062 3.811075 2.714259 3.053300 43 H 8.896550 8.971965 2.501926 2.781676 3.889524 44 H 5.397032 4.751044 4.653184 3.281580 3.406423 45 H 3.708861 2.509118 6.983949 5.402134 5.215438 41 42 43 44 45 41 H 0.000000 42 H 3.853516 0.000000 43 H 2.808884 2.430297 0.000000 44 H 4.080254 3.568972 4.983569 0.000000 45 H 6.576303 5.295170 7.215371 2.504961 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.342654 1.348154 0.073728 2 15 0 -1.550784 -0.761105 1.024177 3 15 0 -5.818403 -0.062365 -0.600147 4 8 0 -2.455338 0.015700 -0.134656 5 8 0 -4.819653 0.721275 0.417509 6 8 0 -0.366664 -1.261864 0.074069 7 8 0 -3.469298 1.996718 -1.347339 8 8 0 -0.902921 0.432083 1.861405 9 8 0 -7.246472 0.519524 -0.237216 10 8 0 -5.889941 -1.554293 -0.035338 11 8 0 5.338254 -2.414592 0.262229 12 8 0 3.500728 -3.779370 -0.998189 13 8 0 2.289574 -0.906509 -0.866934 14 8 0 -2.841392 2.208873 1.166304 15 8 0 -2.322124 -1.795091 1.736826 16 8 0 -5.405972 0.113472 -2.013470 17 8 0 6.248229 -0.019875 -0.429342 18 7 0 5.256601 4.389491 0.247168 19 7 0 4.037030 0.568167 -0.365619 20 7 0 5.768771 2.193773 -0.126713 21 6 0 0.742728 -1.991238 0.656635 22 6 0 3.686791 -0.827853 -0.712426 23 6 0 1.795584 -2.189483 -0.420263 24 6 0 4.048837 -1.875790 0.367977 25 6 0 3.021640 -2.982168 0.061791 26 6 0 5.424442 0.895814 -0.303677 27 6 0 4.831291 3.118001 0.037037 28 6 0 3.086008 1.525820 -0.201479 29 6 0 3.432361 2.823428 0.018414 30 1 0 -4.016645 1.444011 -1.970540 31 1 0 -1.483794 1.231449 1.895344 32 1 0 -7.482172 0.471278 0.704527 33 1 0 -5.172169 -2.123905 -0.360749 34 1 0 5.917834 -1.656879 -0.000239 35 1 0 4.469341 -3.808832 -0.859476 36 1 0 6.244419 4.573529 0.150529 37 1 0 4.615207 5.165286 0.216528 38 1 0 0.380416 -2.963006 1.007829 39 1 0 1.145081 -1.425038 1.503995 40 1 0 4.209840 -1.063695 -1.647158 41 1 0 1.348424 -2.698861 -1.279229 42 1 0 3.855596 -1.439245 1.362180 43 1 0 2.801732 -3.590578 0.952937 44 1 0 2.062381 1.186619 -0.258554 45 1 0 2.671123 3.580004 0.160936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2530334 0.0582423 0.0505495 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3701.5083936335 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29567331 A.U. after 14 cycles Convg = 0.7122D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015954116 RMS 0.001561966 Step number 45 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 9.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00294 0.00411 0.00540 0.00848 Eigenvalues --- 0.00994 0.01104 0.01222 0.01758 0.01835 Eigenvalues --- 0.02274 0.02544 0.02577 0.02645 0.02869 Eigenvalues --- 0.02892 0.03236 0.03394 0.03565 0.03825 Eigenvalues --- 0.04368 0.04575 0.04857 0.05185 0.05289 Eigenvalues --- 0.05366 0.05466 0.05573 0.05752 0.05875 Eigenvalues --- 0.06022 0.06144 0.06510 0.06823 0.06888 Eigenvalues --- 0.07421 0.07756 0.07948 0.08994 0.11791 Eigenvalues --- 0.12056 0.13371 0.13851 0.14338 0.14554 Eigenvalues --- 0.14632 0.14977 0.15323 0.15592 0.15759 Eigenvalues --- 0.15960 0.15996 0.16004 0.16067 0.16105 Eigenvalues --- 0.16178 0.16409 0.16737 0.17046 0.17202 Eigenvalues --- 0.17581 0.17924 0.18736 0.19174 0.20264 Eigenvalues --- 0.20913 0.21560 0.21946 0.22197 0.22500 Eigenvalues --- 0.22634 0.23251 0.23549 0.24532 0.24747 Eigenvalues --- 0.24997 0.25137 0.26042 0.26221 0.27403 Eigenvalues --- 0.28965 0.29941 0.32146 0.33784 0.34024 Eigenvalues --- 0.34260 0.34302 0.34385 0.34598 0.37501 Eigenvalues --- 0.39470 0.39857 0.41294 0.42588 0.45467 Eigenvalues --- 0.47589 0.48469 0.49324 0.50500 0.51420 Eigenvalues --- 0.52968 0.53064 0.54883 0.56646 0.58707 Eigenvalues --- 0.61062 0.61253 0.61775 0.66622 0.68060 Eigenvalues --- 0.70854 0.73407 0.76983 0.77577 0.78182 Eigenvalues --- 0.80445 0.87153 0.89590 0.91643 0.94444 Eigenvalues --- 0.96898 0.98345 0.99322 0.99873 1.00520 Eigenvalues --- 1.01983 1.02909 1.24031 1.824671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.097 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95516 0.04484 Cosine: 0.992 > 0.970 Length: 0.988 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.27513145 RMS(Int)= 0.02107183 Iteration 2 RMS(Cart)= 0.08546872 RMS(Int)= 0.00194316 Iteration 3 RMS(Cart)= 0.00402569 RMS(Int)= 0.00022966 Iteration 4 RMS(Cart)= 0.00001315 RMS(Int)= 0.00022952 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05072 0.00054 -0.00019 0.00518 0.00499 3.05571 R2 3.10093 -0.00540 -0.00016 0.00183 0.00168 3.10261 R3 2.96157 0.00656 0.00071 -0.01850 -0.01779 2.94378 R4 2.79387 -0.00027 0.00001 -0.00061 -0.00059 2.79328 R5 3.14203 -0.00099 0.00005 -0.00202 -0.00197 3.14006 R6 3.02097 -0.00138 0.00004 -0.00227 -0.00223 3.01874 R7 3.01432 0.00096 0.00009 -0.00181 -0.00171 3.01261 R8 2.78500 0.00082 -0.00006 0.00245 0.00239 2.78739 R9 3.07464 0.00171 0.00051 -0.01340 -0.01289 3.06175 R10 2.99371 0.00330 0.00024 -0.00453 -0.00428 2.98943 R11 3.01764 0.00089 -0.00002 0.00087 0.00085 3.01848 R12 2.80196 -0.00046 -0.00007 0.00154 0.00147 2.80343 R13 2.73985 -0.00154 -0.00003 -0.00073 -0.00077 2.73909 R14 1.88353 -0.00288 -0.00019 0.00403 0.00384 1.88737 R15 1.86840 0.00226 -0.00000 0.00120 0.00120 1.86960 R16 1.83679 0.00066 0.00001 -0.00007 -0.00006 1.83674 R17 1.83755 0.00115 -0.00002 0.00142 0.00140 1.83895 R18 2.64837 0.00002 0.00005 -0.00205 -0.00200 2.64637 R19 1.86971 -0.00022 -0.00015 0.00319 0.00304 1.87275 R20 2.66486 0.00047 -0.00005 0.00172 0.00167 2.66653 R21 1.84992 -0.00060 -0.00011 0.00277 0.00266 1.85259 R22 2.66061 0.00070 0.00002 0.00085 0.00071 2.66131 R23 2.73166 -0.00144 -0.00005 -0.00097 -0.00120 2.73046 R24 2.33968 0.00119 0.00001 -0.00052 -0.00051 2.33917 R25 2.56455 0.00047 0.00001 -0.00014 -0.00013 2.56442 R26 1.90759 0.00055 0.00001 -0.00021 -0.00021 1.90738 R27 1.90308 0.00054 0.00001 -0.00026 -0.00025 1.90283 R28 2.79770 0.00064 0.00019 -0.00667 -0.00649 2.79121 R29 2.69649 -0.00019 -0.00016 0.00472 0.00456 2.70105 R30 2.56925 0.00084 -0.00004 0.00205 0.00201 2.57126 R31 2.55957 0.00010 0.00005 -0.00124 -0.00119 2.55838 R32 2.50692 -0.00038 -0.00001 -0.00033 -0.00034 2.50658 R33 2.87059 -0.00104 0.00012 -0.00026 -0.00014 2.87045 R34 2.06918 0.00017 0.00001 -0.00045 -0.00043 2.06874 R35 2.07051 -0.00001 0.00001 0.00003 0.00004 2.07055 R36 2.92543 0.00075 0.00012 -0.00214 -0.00194 2.92348 R37 2.07261 0.00011 -0.00002 0.00034 0.00032 2.07293 R38 2.90547 -0.00098 -0.00015 0.00185 0.00175 2.90722 R39 2.06771 0.00030 -0.00002 0.00086 0.00084 2.06855 R40 2.91101 0.00135 0.00005 0.00173 0.00197 2.91298 R41 2.08415 -0.00039 -0.00006 0.00106 0.00101 2.08516 R42 2.08098 0.00007 0.00001 -0.00020 -0.00019 2.08079 R43 2.70180 0.00047 0.00003 -0.00065 -0.00061 2.70118 R44 2.57176 0.00056 0.00002 -0.00077 -0.00074 2.57102 R45 2.04067 0.00152 0.00004 -0.00031 -0.00026 2.04040 R46 2.04597 0.00038 0.00001 -0.00035 -0.00034 2.04563 A1 1.77875 0.00134 -0.00000 -0.00229 -0.00229 1.77646 A2 1.84309 -0.00187 0.00011 -0.00989 -0.00976 1.83333 A3 1.97094 0.00146 0.00025 -0.00731 -0.00704 1.96390 A4 1.84973 -0.00484 -0.00017 0.00673 0.00651 1.85624 A5 1.95277 0.00156 0.00020 -0.00188 -0.00176 1.95102 A6 2.04493 0.00185 -0.00037 0.01300 0.01259 2.05752 A7 1.70630 -0.00188 -0.00009 -0.00222 -0.00231 1.70399 A8 1.81038 0.00261 0.00022 -0.00506 -0.00483 1.80555 A9 1.96067 0.00037 0.00016 -0.00457 -0.00443 1.95624 A10 1.81875 0.00109 -0.00032 0.01500 0.01467 1.83341 A11 2.04350 0.00031 0.00027 -0.00811 -0.00789 2.03561 A12 2.07554 -0.00216 -0.00023 0.00431 0.00407 2.07961 A13 1.80611 0.00154 0.00008 0.00108 0.00121 1.80732 A14 1.82995 -0.00138 -0.00080 0.01643 0.01564 1.84559 A15 1.94800 -0.00331 0.00032 -0.01353 -0.01324 1.93476 A16 1.79441 -0.00037 0.00049 -0.01429 -0.01378 1.78063 A17 2.01037 0.00093 -0.00015 0.00390 0.00375 2.01412 A18 2.04924 0.00254 0.00001 0.00710 0.00712 2.05637 A19 2.20765 0.00003 -0.00018 0.00018 0.00000 2.20765 A20 2.22117 -0.01595 0.00013 -0.02050 -0.02037 2.20079 A21 2.07778 -0.00052 -0.00011 0.00635 0.00625 2.08403 A22 1.96259 -0.00298 0.00009 -0.00468 -0.00460 1.95799 A23 1.96511 0.00010 -0.00040 0.01069 0.01029 1.97540 A24 2.00681 -0.00033 -0.00013 0.00050 0.00037 2.00718 A25 1.97780 0.00076 -0.00035 0.01493 0.01457 1.99237 A26 1.83852 0.00041 -0.00010 0.00064 0.00054 1.83907 A27 1.82003 0.00031 0.00018 -0.00642 -0.00625 1.81378 A28 1.93351 0.00007 0.00030 -0.00878 -0.01081 1.92269 A29 2.05180 -0.00012 -0.00004 0.00069 0.00064 2.05244 A30 2.11466 0.00020 0.00002 -0.00012 -0.00010 2.11456 A31 2.07132 -0.00011 -0.00003 0.00086 0.00083 2.07215 A32 2.04509 0.00056 -0.00015 0.00298 0.00283 2.04792 A33 2.12585 -0.00039 0.00008 -0.00121 -0.00113 2.12472 A34 2.10964 -0.00018 0.00009 -0.00200 -0.00193 2.10772 A35 2.09914 0.00027 -0.00005 0.00106 0.00100 2.10013 A36 1.88719 -0.00270 -0.00009 -0.00119 -0.00127 1.88591 A37 1.89880 0.00117 0.00012 -0.00186 -0.00175 1.89705 A38 1.90897 0.00077 -0.00019 0.00500 0.00482 1.91379 A39 1.91867 0.00101 0.00011 -0.00104 -0.00093 1.91773 A40 1.94033 -0.00005 0.00008 -0.00144 -0.00136 1.93897 A41 1.90931 -0.00018 -0.00003 0.00052 0.00049 1.90980 A42 1.88931 -0.00079 0.00024 -0.00564 -0.00491 1.88440 A43 1.84508 -0.00005 0.00048 -0.01373 -0.01424 1.83084 A44 1.94736 -0.00041 -0.00036 0.00706 0.00691 1.95427 A45 2.00369 0.00083 -0.00026 0.01000 0.01016 2.01385 A46 1.86459 0.00049 -0.00003 0.00122 0.00098 1.86557 A47 1.91526 -0.00011 -0.00009 0.00140 0.00138 1.91665 A48 1.91781 -0.00131 0.00024 -0.00705 -0.00650 1.91131 A49 1.85663 0.00078 -0.00012 0.00310 0.00206 1.85869 A50 1.88627 0.00011 -0.00033 0.00951 0.00943 1.89569 A51 1.97982 0.00007 -0.00005 0.00195 0.00239 1.98221 A52 1.91138 0.00017 0.00003 -0.00220 -0.00237 1.90900 A53 1.90922 0.00018 0.00022 -0.00471 -0.00444 1.90479 A54 2.00729 0.00094 -0.00027 0.00720 0.00726 2.01455 A55 1.89905 0.00033 0.00005 0.00044 0.00083 1.89987 A56 1.96211 -0.00059 -0.00019 0.00238 0.00203 1.96414 A57 1.76351 -0.00048 0.00031 -0.00723 -0.00771 1.75580 A58 1.89675 -0.00012 0.00010 -0.00365 -0.00347 1.89328 A59 1.92477 -0.00008 0.00006 -0.00021 -0.00003 1.92474 A60 1.90361 -0.00093 -0.00018 0.00317 0.00312 1.90673 A61 1.90592 0.00110 0.00025 -0.00437 -0.00398 1.90194 A62 1.94313 -0.00005 0.00001 -0.00072 -0.00086 1.94227 A63 1.79648 0.00004 -0.00008 0.00114 0.00035 1.79682 A64 1.95986 0.00019 -0.00002 -0.00006 0.00020 1.96006 A65 1.94886 -0.00033 0.00003 0.00090 0.00120 1.95006 A66 2.06316 0.00058 0.00000 0.00056 0.00057 2.06373 A67 2.15658 -0.00076 0.00001 -0.00062 -0.00061 2.15596 A68 2.06336 0.00017 -0.00001 0.00007 0.00005 2.06341 A69 2.03799 0.00001 -0.00001 0.00001 0.00001 2.03799 A70 2.09636 0.00009 -0.00002 -0.00004 -0.00006 2.09630 A71 2.14874 -0.00009 0.00002 -0.00003 -0.00002 2.14872 A72 2.10958 -0.00012 -0.00005 0.00057 0.00051 2.11009 A73 2.02131 -0.00021 -0.00007 0.00126 0.00119 2.02250 A74 2.15230 0.00033 0.00012 -0.00183 -0.00171 2.15059 A75 2.03484 -0.00004 -0.00003 0.00087 0.00083 2.03567 A76 2.14393 -0.00074 -0.00015 0.00306 0.00291 2.14684 A77 2.10438 0.00078 0.00018 -0.00388 -0.00371 2.10067 D1 -1.62473 -0.00158 -0.00669 0.25331 0.24662 -1.37812 D2 2.72894 0.00380 -0.00654 0.25011 0.24358 2.97252 D3 0.47299 0.00182 -0.00633 0.24609 0.23974 0.71273 D4 -1.22236 0.00268 -0.00790 0.24384 0.23595 -0.98640 D5 0.70211 -0.00045 -0.00784 0.23440 0.22656 0.92867 D6 2.95041 -0.00061 -0.00830 0.25476 0.24646 -3.08631 D7 1.17979 0.00017 0.00077 -0.05252 -0.05174 1.12805 D8 -0.69878 0.00128 0.00080 -0.04872 -0.04786 -0.74664 D9 -2.89173 0.00190 0.00093 -0.06121 -0.06035 -2.95207 D10 -2.55185 -0.00002 0.00165 -0.07972 -0.07807 -2.62992 D11 -0.68863 0.00113 0.00133 -0.06569 -0.06437 -0.75301 D12 1.57480 0.00056 0.00131 -0.06698 -0.06566 1.50913 D13 3.10958 0.00155 -0.00255 0.09384 0.09127 -3.08234 D14 1.25335 -0.00086 -0.00268 0.09661 0.09391 1.34727 D15 -1.07857 0.00087 -0.00228 0.08314 0.08089 -0.99768 D16 0.55007 0.00103 0.00478 -0.15539 -0.15061 0.39946 D17 2.32763 0.00015 0.00465 -0.15481 -0.15020 2.17743 D18 -1.64184 -0.00018 0.00453 -0.14795 -0.14338 -1.78522 D19 -2.41388 -0.00007 0.01012 -0.26096 -0.25085 -2.66473 D20 1.99436 0.00024 0.00983 -0.25130 -0.24151 1.75285 D21 -0.24182 0.00018 0.01018 -0.26314 -0.25292 -0.49474 D22 -0.92327 -0.00070 -0.00029 0.00840 0.00811 -0.91516 D23 0.97830 -0.00181 -0.00096 0.02173 0.02075 0.99905 D24 -3.05420 0.00181 -0.00066 0.02226 0.02161 -3.03259 D25 -1.49964 0.00286 -0.00781 0.26715 0.25926 -1.24038 D26 2.90002 0.00177 -0.00780 0.26567 0.25790 -3.12527 D27 0.67371 -0.00089 -0.00803 0.26751 0.25954 0.93324 D28 -3.01848 0.00071 -0.00334 0.08077 0.07742 -2.94106 D29 1.18146 0.00039 -0.00349 0.08375 0.08026 1.26172 D30 -0.90317 -0.00054 -0.00341 0.08128 0.07786 -0.82531 D31 0.68213 0.00039 0.00219 -0.06120 -0.05872 0.62341 D32 2.64503 0.00054 0.00246 -0.06583 -0.06366 2.58137 D33 -1.50091 0.00028 0.00244 -0.06419 -0.06175 -1.56266 D34 2.56607 -0.00020 -0.00099 0.02662 0.02527 2.59135 D35 0.61509 -0.00033 -0.00093 0.02589 0.02531 0.64040 D36 -1.54483 -0.00065 -0.00114 0.02830 0.02716 -1.51768 D37 -2.54446 -0.00029 0.00443 -0.10666 -0.10213 -2.64660 D38 -0.38932 0.00023 0.00453 -0.10587 -0.10094 -0.49026 D39 1.69186 -0.00016 0.00452 -0.10872 -0.10426 1.58760 D40 2.15113 -0.00028 -0.00438 0.10500 0.10052 2.25164 D41 0.00145 -0.00008 -0.00439 0.10484 0.10015 0.10160 D42 -2.04725 -0.00076 -0.00441 0.10395 0.09949 -1.94776 D43 0.13137 0.00006 0.00010 -0.00319 -0.00309 0.12828 D44 -3.02504 0.00010 0.00020 -0.00757 -0.00737 -3.03241 D45 2.94954 -0.00006 -0.00009 0.00193 0.00184 2.95138 D46 -0.20686 -0.00002 0.00000 -0.00245 -0.00244 -0.20931 D47 -3.02860 0.00106 0.00021 -0.01590 -0.01605 -3.04465 D48 1.19838 0.00117 -0.00040 -0.00081 -0.00087 1.19751 D49 -0.92923 0.00042 -0.00010 -0.00993 -0.01000 -0.93923 D50 0.03612 0.00099 0.00040 -0.01947 -0.01944 0.01669 D51 -2.02009 0.00109 -0.00021 -0.00437 -0.00425 -2.02433 D52 2.13549 0.00034 0.00009 -0.01350 -0.01338 2.12211 D53 -0.10462 0.00031 0.00010 0.00291 0.00301 -0.10161 D54 3.02336 0.00032 -0.00012 0.00311 0.00299 3.02635 D55 3.11308 0.00039 -0.00009 0.00641 0.00632 3.11940 D56 -0.04212 0.00040 -0.00030 0.00661 0.00631 -0.03582 D57 -3.05514 -0.00029 -0.00025 0.00804 0.00777 -3.04736 D58 0.08541 -0.00021 -0.00042 0.01216 0.01173 0.09715 D59 0.00678 -0.00033 -0.00007 0.00456 0.00449 0.01126 D60 -3.13586 -0.00026 -0.00023 0.00868 0.00844 -3.12742 D61 -3.10974 -0.00021 0.00017 -0.01102 -0.01085 -3.12059 D62 0.04626 -0.00023 0.00040 -0.01125 -0.01085 0.03541 D63 3.10927 0.00006 -0.00005 0.00080 0.00075 3.11002 D64 -0.01702 0.00002 -0.00015 0.00532 0.00517 -0.01185 D65 1.08792 -0.00074 -0.00074 -0.00914 -0.00954 1.07838 D66 -3.11977 -0.00061 -0.00076 -0.00883 -0.00989 -3.12966 D67 -0.98148 -0.00020 -0.00049 -0.01519 -0.01572 -0.99720 D68 -3.12462 -0.00036 -0.00058 -0.01269 -0.01293 -3.13756 D69 -1.04912 -0.00022 -0.00061 -0.01238 -0.01328 -1.06240 D70 1.08917 0.00019 -0.00034 -0.01873 -0.01911 1.07006 D71 -1.00783 0.00006 -0.00050 -0.01367 -0.01384 -1.02167 D72 1.06767 0.00020 -0.00052 -0.01337 -0.01418 1.05348 D73 -3.07723 0.00061 -0.00025 -0.01972 -0.02001 -3.09724 D74 2.64933 -0.00015 -0.00266 0.06191 0.05906 2.70839 D75 0.60786 -0.00068 -0.00279 0.06260 0.05960 0.66746 D76 -1.41714 -0.00032 -0.00304 0.06763 0.06453 -1.35261 D77 -1.55280 -0.00069 -0.00219 0.05125 0.04899 -1.50381 D78 2.68893 -0.00122 -0.00232 0.05195 0.04952 2.73845 D79 0.66392 -0.00086 -0.00257 0.05698 0.05445 0.71837 D80 0.54706 0.00043 -0.00246 0.06074 0.05836 0.60542 D81 -1.49440 -0.00010 -0.00260 0.06143 0.05890 -1.43550 D82 2.76378 0.00026 -0.00285 0.06647 0.06383 2.82761 D83 -1.63841 -0.00104 0.00221 -0.05645 -0.05414 -1.69255 D84 0.38398 -0.00016 0.00238 -0.05952 -0.05719 0.32679 D85 2.48235 -0.00043 0.00234 -0.05779 -0.05545 2.42691 D86 2.53446 0.00001 0.00203 -0.05095 -0.04889 2.48557 D87 -1.72634 0.00089 0.00220 -0.05403 -0.05193 -1.77828 D88 0.37204 0.00062 0.00216 -0.05229 -0.05019 0.32184 D89 0.39497 -0.00040 0.00186 -0.04599 -0.04420 0.35077 D90 2.41736 0.00048 0.00203 -0.04906 -0.04725 2.37011 D91 -1.76745 0.00021 0.00200 -0.04733 -0.04551 -1.81295 D92 -0.68434 -0.00101 0.00018 -0.00312 -0.00296 -0.68730 D93 -2.70508 -0.00043 0.00032 -0.00546 -0.00500 -2.71008 D94 1.47218 -0.00052 0.00038 -0.00651 -0.00605 1.46613 D95 1.43505 -0.00003 0.00005 0.00155 0.00171 1.43675 D96 -0.58569 0.00054 0.00019 -0.00078 -0.00034 -0.58603 D97 -2.69162 0.00045 0.00026 -0.00184 -0.00138 -2.69300 D98 -2.84399 -0.00044 0.00035 -0.00626 -0.00604 -2.85002 D99 1.41847 0.00014 0.00049 -0.00860 -0.00809 1.41038 D100 -0.68746 0.00005 0.00055 -0.00965 -0.00913 -0.69659 D101 3.13882 0.00001 -0.00032 0.01037 0.01005 -3.13431 D102 0.00645 0.00003 -0.00011 0.00507 0.00495 0.01140 D103 -0.01856 0.00005 -0.00022 0.00570 0.00548 -0.01307 D104 3.13226 0.00007 -0.00002 0.00040 0.00038 3.13264 D105 0.02257 0.00011 0.00032 -0.01037 -0.01005 0.01252 D106 -3.12802 0.00008 0.00011 -0.00516 -0.00505 -3.13307 D107 -3.11790 0.00002 0.00050 -0.01481 -0.01431 -3.13221 D108 0.01469 0.00000 0.00029 -0.00960 -0.00931 0.00539 Item Value Threshold Converged? Maximum Force 0.015954 0.002500 NO RMS Force 0.001562 0.001667 YES Maximum Displacement 1.677736 0.010000 NO RMS Displacement 0.330065 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.927701 0.000000 3 P 2.907754 4.194367 0.000000 4 O 1.617012 1.661650 3.240045 0.000000 5 O 1.641828 3.491653 1.620206 2.528763 0.000000 6 O 3.978155 1.597446 5.301144 2.453148 4.808428 7 O 1.557782 4.131197 3.288697 2.519699 2.561768 8 O 3.180718 1.594202 5.148135 2.556343 4.002833 9 O 4.062151 5.551125 1.581936 4.707862 2.515701 10 O 3.740037 3.810160 1.597312 3.468468 2.565334 11 O 9.552399 7.127554 11.121506 8.200617 10.560482 12 O 8.635096 6.221982 9.710747 7.099210 9.491705 13 O 6.184288 4.230040 7.995939 4.890955 7.366819 14 O 1.478140 3.308524 4.132422 2.575025 2.584923 15 O 3.665736 1.475023 3.891871 2.603796 3.553063 16 O 3.186138 4.683484 1.483514 3.389095 2.556787 17 O 9.882605 8.009795 11.980532 8.799035 11.170525 18 N 9.487552 8.698344 12.218886 9.104964 10.960037 19 N 7.628439 5.956198 9.852964 6.633070 8.961385 20 N 9.429534 8.063209 11.899187 8.672691 10.845192 21 C 5.344689 2.631830 6.512535 3.854690 6.067528 22 C 7.497881 5.509392 9.385084 6.262278 8.707805 23 C 6.287196 3.908459 7.609137 4.793131 7.208058 24 C 8.160848 5.750309 9.776252 6.824197 9.172403 25 C 7.737018 5.173546 8.956463 6.245126 8.582700 26 C 9.006721 7.351601 11.276920 8.054724 10.356594 27 C 8.685864 7.642630 11.307928 8.124884 10.141899 28 C 6.689222 5.391252 9.136003 5.910553 8.098120 29 C 7.258216 6.332586 9.901901 6.739206 8.720735 30 H 2.144562 4.400147 2.823653 2.756887 2.635351 31 H 2.611582 2.182216 4.909209 2.519611 3.552648 32 H 4.316288 5.614161 2.178759 4.995703 2.682047 33 H 3.655302 3.127968 2.184146 2.969275 2.872573 34 H 9.841872 7.594550 11.609471 8.572937 10.959708 35 H 9.445756 7.005637 10.624049 7.941229 10.341824 36 H 10.472687 9.607257 13.185953 10.046909 11.947724 37 H 9.218594 8.727147 12.028960 9.005492 10.705788 38 H 5.779930 2.968929 6.458355 4.245345 6.238569 39 H 5.546084 2.797352 6.922801 4.231012 6.276170 40 H 8.160489 6.309273 9.989490 6.904186 9.405316 41 H 6.343707 4.194842 7.434306 4.797538 7.227583 42 H 7.933805 5.461756 9.613497 6.688398 8.894322 43 H 7.963301 5.197132 8.950208 6.460023 8.630856 44 H 5.645945 4.365008 8.058337 4.830998 7.043171 45 H 6.783227 6.246026 9.548856 6.498600 8.265811 6 7 8 9 10 6 O 0.000000 7 O 4.795730 0.000000 8 O 2.532898 4.516403 0.000000 9 O 6.789830 4.385969 6.326051 0.000000 10 O 4.894854 4.478394 4.984271 2.471150 0.000000 11 O 5.837849 10.246185 7.082765 12.583500 10.502702 12 O 4.732426 9.159135 6.756596 11.219816 9.026295 13 O 2.825880 6.714553 4.314829 9.510689 7.708940 14 O 4.422642 2.601078 2.795079 5.029464 4.839195 15 O 2.615331 4.930159 2.647297 5.073132 2.994954 16 O 5.428748 2.879790 5.752878 2.591652 2.638956 17 O 6.799314 10.406180 7.588279 13.449099 11.679242 18 N 8.106046 9.928669 7.608539 13.470723 12.384460 19 N 4.860289 8.171844 5.456061 11.299325 9.679109 20 N 7.140845 9.921226 7.269978 13.282289 11.836942 21 C 1.449463 6.239077 3.243066 7.947422 5.853626 22 C 4.166321 8.032887 5.397029 10.886490 9.058942 23 C 2.402702 6.921485 4.405619 9.118508 7.068939 24 C 4.486316 8.893468 5.699687 11.232569 9.206678 25 C 3.801008 8.443062 5.543332 10.427496 8.257905 26 C 6.265325 9.527795 6.771705 12.713879 11.092278 27 C 6.917587 9.163509 6.684819 12.627870 11.379680 28 C 4.555795 7.233520 4.659927 10.524668 9.125178 29 C 5.710215 7.759318 5.359414 11.210730 10.022652 30 H 4.996316 0.998754 5.082506 3.962520 4.071954 31 H 3.249448 3.961504 0.989350 5.987387 5.028769 32 H 6.985632 4.904911 6.244832 0.971960 2.671167 33 H 4.044819 4.441585 4.481373 3.366810 0.973133 34 H 6.310245 10.472801 7.409338 13.082594 11.099530 35 H 5.546366 9.995884 7.396684 12.126288 9.932174 36 H 8.942480 10.893404 8.549498 14.455361 13.322746 37 H 8.274113 9.610155 7.561549 13.219697 12.307911 38 H 2.077616 6.704622 3.869405 7.840998 5.564719 39 H 2.090383 6.608737 2.886363 8.270802 6.265944 40 H 4.859395 8.529278 6.330137 11.528076 9.702744 41 H 2.618475 6.781963 4.976996 8.980702 6.928141 42 H 4.439448 8.822676 5.189285 11.000352 9.017636 43 H 4.028267 8.811138 5.614323 10.350870 8.081801 44 H 3.579207 6.223142 3.712115 9.455892 8.064809 45 H 5.861613 7.263302 5.132862 10.778155 9.803386 11 12 13 14 15 11 O 0.000000 12 O 2.611403 0.000000 13 O 3.588660 3.157400 0.000000 14 O 9.506561 8.991847 6.271264 0.000000 15 O 7.792924 6.731583 5.312507 4.185770 0.000000 16 O 11.182882 9.586557 7.913313 4.612242 4.670613 17 O 2.642011 4.637344 4.084390 9.589955 9.024058 18 N 6.781261 8.424889 6.163969 8.641660 9.983288 19 N 3.300164 4.409954 2.334175 7.310695 7.118487 20 N 4.622561 6.412464 4.714660 8.855410 9.259481 21 C 4.658185 3.670156 2.420949 5.630299 3.217164 22 C 2.492937 2.961597 1.408306 7.446011 6.531554 23 C 3.617179 2.406064 1.444899 6.588929 4.656211 24 C 1.400400 2.404508 2.344583 8.117377 6.485874 25 C 2.394275 1.411068 2.390986 7.953500 5.706168 26 C 3.341685 5.065887 3.658770 8.607852 8.475962 27 C 5.539566 7.079482 4.837364 7.979187 8.914813 28 C 4.549277 5.384981 2.633637 6.216829 6.681899 29 C 5.562762 6.678477 3.989153 6.561534 7.653335 30 H 10.564053 9.246508 7.058662 3.439882 5.001475 31 H 7.900733 7.603910 4.975925 1.891771 3.207341 32 H 12.690707 11.461266 9.732499 5.057239 5.014409 33 H 9.585936 8.059943 6.846308 4.770308 2.313178 34 H 0.991019 3.332957 3.794464 9.707193 8.392678 35 H 1.988224 0.980346 3.674219 9.706646 7.531227 36 H 7.022584 8.834173 6.829426 9.646450 10.873878 37 H 7.592284 9.079004 6.583106 8.288869 10.045616 38 H 5.076202 3.773211 3.369528 6.216798 3.042250 39 H 4.523181 4.156649 2.680821 5.556394 3.378035 40 H 2.620931 2.829693 2.083893 8.210178 7.333887 41 H 4.269785 2.416136 2.072606 6.864101 4.884737 42 H 2.088817 3.342884 2.726399 7.739024 6.151067 43 H 2.878820 2.081230 3.269543 8.181986 5.461463 44 H 4.887295 5.247931 2.180973 5.260241 5.702988 45 H 6.545120 7.500941 4.602918 5.943420 7.599576 16 17 18 19 20 16 O 0.000000 17 O 11.945192 0.000000 18 N 12.282815 4.568668 0.000000 19 N 9.843779 2.291226 4.059157 0.000000 20 N 11.910537 2.283932 2.285244 2.388763 0.000000 21 C 6.731575 6.019569 7.972535 4.387467 6.703255 22 C 9.320916 2.705215 5.530329 1.477045 3.715504 23 C 7.587263 4.950577 7.496684 3.570239 5.941081 24 C 9.870184 2.999895 6.392315 2.556209 4.455558 25 C 9.005825 4.398953 7.722852 3.723765 5.868786 26 C 11.265508 1.237835 3.540434 1.429336 1.353834 27 C 11.350235 3.473828 1.357034 2.702363 1.326426 28 C 9.164915 3.529201 3.620954 1.360652 2.765993 29 C 9.959573 4.026998 2.414724 2.367211 2.423660 30 H 2.046300 10.893468 10.727776 8.710143 10.577011 31 H 5.520397 8.176058 7.687973 5.968956 7.621749 32 H 3.439605 13.585058 13.518851 11.439997 13.377719 33 H 2.889238 10.827215 11.771175 8.881600 11.094188 34 H 11.629330 1.703669 6.055821 2.908259 3.824648 35 H 10.529017 4.159436 8.285163 4.415949 6.150843 36 H 13.228634 4.628171 1.009343 4.604571 2.442842 37 H 12.096358 5.473156 1.006937 4.671286 3.205739 38 H 6.736334 6.788259 9.013013 5.355615 7.663752 39 H 7.313365 5.770796 7.453307 4.129970 6.284803 40 H 9.782243 2.605727 5.866701 2.079998 3.922978 41 H 7.230419 5.589526 8.222047 4.302664 6.657984 42 H 9.862852 3.366882 6.143259 2.678386 4.418084 43 H 9.141742 5.159462 8.419754 4.551491 6.615884 44 H 8.093861 4.363270 4.550190 2.073589 3.843431 45 H 9.639084 5.109356 2.712918 3.348113 3.406357 21 22 23 24 25 21 C 0.000000 22 C 3.481726 0.000000 23 C 1.518979 2.339616 0.000000 24 C 3.356128 1.547041 2.409542 0.000000 25 C 2.557951 2.376307 1.538434 1.541484 0.000000 26 C 5.679218 2.482676 4.775152 3.176875 4.578091 27 C 6.709807 4.174306 6.161852 5.076266 6.379413 28 C 4.436433 2.479395 3.976218 3.587007 4.537901 29 C 5.694992 3.728992 5.331828 4.762162 5.844812 30 H 6.437088 8.419895 7.106842 9.230970 8.626720 31 H 4.149972 6.062316 5.221226 6.517825 6.429072 32 H 8.060210 11.074889 9.329613 11.336371 10.580299 33 H 4.955125 8.188088 6.141331 8.307597 7.315664 34 H 5.259954 2.472564 4.164108 1.918063 3.173934 35 H 4.411734 3.092706 3.164057 2.328151 1.902064 36 H 8.719509 6.037931 8.142434 6.826325 8.226952 37 H 8.300622 6.133087 7.939921 7.075856 8.324544 38 H 1.094732 4.322162 2.153266 3.924582 2.813738 39 H 1.095690 3.494504 2.169302 3.201098 2.828637 40 H 4.247785 1.096950 2.878933 2.178809 2.791017 41 H 2.146829 3.005096 1.094628 3.253238 2.160806 42 H 3.284457 2.166300 2.823204 1.103418 2.184670 43 H 2.618777 3.339336 2.205666 2.201240 1.101108 44 H 3.679283 2.626609 3.437684 3.705877 4.317207 45 H 6.066711 4.601087 5.909530 5.639033 6.600574 26 27 28 29 30 26 C 0.000000 27 C 2.325048 0.000000 28 C 2.425677 2.374430 0.000000 29 C 2.791107 1.429404 1.360525 0.000000 30 H 10.089548 9.898551 7.875503 8.506600 0.000000 31 H 7.263374 6.886334 5.000200 5.509803 4.652672 32 H 12.836929 12.704793 10.646673 11.296252 4.636960 33 H 10.290409 10.710644 8.412123 9.384511 4.073622 34 H 2.587651 4.865949 4.237799 5.093972 10.850677 35 H 4.799982 6.972770 5.555448 6.766408 10.130358 36 H 3.794958 2.032074 4.403830 3.314852 11.677165 37 H 4.376200 2.066240 3.969720 2.630826 10.456441 38 H 6.579761 7.742524 5.504340 6.767483 6.771242 39 H 5.356912 6.243187 4.103921 5.258906 6.934453 40 H 2.674519 4.549446 3.165563 4.292751 8.856591 41 H 5.479412 6.889356 4.698170 6.046562 6.834110 42 H 3.319292 4.889589 3.454231 4.519535 9.231008 43 H 5.364732 7.105819 5.285677 6.554751 8.964771 44 H 3.377495 3.388162 1.079735 2.150920 6.845398 45 H 3.873492 2.213753 2.124051 1.082503 8.086056 31 32 33 34 35 31 H 0.000000 32 H 5.902035 0.000000 33 H 4.680762 3.595707 0.000000 34 H 8.153815 13.202016 10.199010 0.000000 35 H 8.248878 12.338850 8.969597 2.703023 0.000000 36 H 8.666097 14.507856 12.685839 6.209690 8.593636 37 H 7.510963 13.262457 11.756769 6.917124 9.020895 38 H 4.792492 7.936512 4.635870 5.814810 4.555796 39 H 3.848230 8.268753 5.441064 5.078284 4.723190 40 H 6.958015 11.787743 8.812363 2.453213 2.858395 41 H 5.722008 9.294083 5.982022 4.807684 3.332510 42 H 6.019469 11.014436 8.164526 2.507459 3.303939 43 H 6.565284 10.430644 7.150121 3.789272 2.458277 44 H 4.056220 9.594940 7.363016 4.774454 5.601309 45 H 5.093245 10.843971 9.249936 6.133983 7.674551 36 37 38 39 40 36 H 0.000000 37 H 1.734827 0.000000 38 H 9.736919 9.365012 0.000000 39 H 8.205969 7.783625 1.787944 0.000000 40 H 6.261046 6.511801 4.996455 4.444120 0.000000 41 H 8.857306 8.639346 2.487529 3.066438 3.206672 42 H 6.631688 6.787040 3.883485 2.774662 3.059616 43 H 8.932059 9.016428 2.519158 2.746603 3.855713 44 H 5.397045 4.749920 4.772584 3.435750 3.402189 45 H 3.711400 2.511776 7.147506 5.613798 5.204204 41 42 43 44 45 41 H 0.000000 42 H 3.843818 0.000000 43 H 2.823548 2.435120 0.000000 44 H 4.112496 3.559679 5.014986 0.000000 45 H 6.591577 5.318278 7.262200 2.499379 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.432715 1.561601 0.283922 2 15 0 1.656773 -0.495754 -0.804540 3 15 0 5.707523 -0.249329 0.255371 4 8 0 2.508894 0.241149 0.416912 5 8 0 4.807375 0.944750 -0.368310 6 8 0 0.476624 -1.093575 0.090833 7 8 0 3.782446 1.959546 1.748850 8 8 0 1.001682 0.727229 -1.589809 9 8 0 7.157884 0.050741 -0.300445 10 8 0 5.305518 -1.564684 -0.556810 11 8 0 -5.146617 -2.582385 -0.402195 12 8 0 -3.302341 -3.795781 0.992703 13 8 0 -2.250100 -0.826269 0.783016 14 8 0 2.826688 2.591317 -0.586317 15 8 0 2.480735 -1.467941 -1.547261 16 8 0 5.587211 -0.284508 1.733580 17 8 0 -6.272777 -0.300829 0.309486 18 7 0 -5.664616 4.178864 -0.350227 19 7 0 -4.118476 0.478753 0.278572 20 7 0 -5.985012 1.944881 0.008944 21 6 0 -0.537045 -1.923363 -0.529545 22 6 0 -3.649073 -0.877083 0.629329 23 6 0 -1.667470 -2.110342 0.467688 24 6 0 -3.891922 -1.961981 -0.446475 25 6 0 -2.812803 -2.992238 -0.058861 26 6 0 -5.530614 0.683127 0.194328 27 6 0 -5.131365 2.950492 -0.130479 28 6 0 -3.254686 1.519999 0.133494 29 6 0 -3.712648 2.782843 -0.082206 30 1 0 4.339288 1.267195 2.205014 31 1 0 1.485624 1.579770 -1.456441 32 1 0 7.212760 0.166669 -1.263905 33 1 0 4.414943 -1.900858 -0.354695 34 1 0 -5.781550 -1.871823 -0.130019 35 1 0 -4.253372 -3.906332 0.781997 36 1 0 -6.667225 4.272524 -0.281118 37 1 0 -5.096706 5.009106 -0.304420 38 1 0 -0.093764 -2.893532 -0.775943 39 1 0 -0.895714 -1.443144 -1.446760 40 1 0 -4.154430 -1.158062 1.561512 41 1 0 -1.270588 -2.549553 1.388442 42 1 0 -3.669034 -1.528784 -1.436522 43 1 0 -2.506002 -3.605095 -0.920672 44 1 0 -2.205258 1.274284 0.197945 45 1 0 -3.017421 3.603562 -0.204242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2637985 0.0582883 0.0504423 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3720.8328880646 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29857545 A.U. after 15 cycles Convg = 0.9838D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019690839 RMS 0.002672572 Step number 46 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.20776 0.00029 0.00171 0.00419 0.00737 Eigenvalues --- 0.00851 0.00923 0.01213 0.01248 0.01805 Eigenvalues --- 0.01984 0.02306 0.02544 0.02575 0.02644 Eigenvalues --- 0.02862 0.02893 0.03235 0.03396 0.03556 Eigenvalues --- 0.03829 0.04347 0.04538 0.04789 0.05174 Eigenvalues --- 0.05280 0.05369 0.05508 0.05568 0.05768 Eigenvalues --- 0.05878 0.06044 0.06305 0.06500 0.06853 Eigenvalues --- 0.07259 0.07747 0.07788 0.09006 0.11772 Eigenvalues --- 0.12023 0.12530 0.13374 0.13842 0.14259 Eigenvalues --- 0.14462 0.14876 0.15142 0.15428 0.15613 Eigenvalues --- 0.15846 0.15988 0.15994 0.16012 0.16056 Eigenvalues --- 0.16102 0.16330 0.16719 0.17031 0.17107 Eigenvalues --- 0.17502 0.17698 0.18651 0.19054 0.20155 Eigenvalues --- 0.20502 0.21322 0.21383 0.22019 0.22435 Eigenvalues --- 0.22550 0.22842 0.23421 0.23553 0.24721 Eigenvalues --- 0.24898 0.24998 0.25477 0.26050 0.27375 Eigenvalues --- 0.28765 0.29867 0.30996 0.33776 0.33991 Eigenvalues --- 0.34255 0.34301 0.34382 0.34591 0.37492 Eigenvalues --- 0.38912 0.39800 0.41043 0.42465 0.45278 Eigenvalues --- 0.47456 0.48462 0.49299 0.50238 0.51396 Eigenvalues --- 0.52846 0.53057 0.54855 0.56550 0.58648 Eigenvalues --- 0.60828 0.61067 0.61741 0.65852 0.67902 Eigenvalues --- 0.70355 0.72589 0.76181 0.77487 0.77883 Eigenvalues --- 0.79075 0.84122 0.87488 0.90356 0.93043 Eigenvalues --- 0.96115 0.96947 0.98360 0.99837 1.00237 Eigenvalues --- 1.00443 1.02503 1.23849 1.330181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.207761 Eigenvector: 1 R1 0.01520 R2 -0.03276 R3 0.08934 R4 -0.00425 R5 -0.08649 R6 -0.01884 R7 -0.00170 R8 0.05127 R9 0.10850 R10 0.04089 R11 -0.02327 R12 -0.01499 R13 0.02318 R14 -0.05626 R15 -0.01187 R16 -0.00691 R17 0.05440 R18 0.01103 R19 -0.01146 R20 -0.01491 R21 -0.01198 R22 0.00887 R23 -0.01167 R24 -0.00866 R25 -0.00331 R26 0.00215 R27 0.00184 R28 0.00451 R29 -0.00881 R30 -0.00531 R31 0.00609 R32 -0.00185 R33 -0.01605 R34 -0.00231 R35 -0.00297 R36 0.01306 R37 0.00410 R38 0.00844 R39 0.00062 R40 -0.00923 R41 -0.00282 R42 0.00450 R43 0.00586 R44 0.00115 R45 0.00069 R46 0.00252 A1 0.21470 A2 -0.16781 A3 0.00469 A4 -0.00486 A5 -0.05430 A6 0.03035 A7 0.12933 A8 -0.00604 A9 -0.09135 A10 0.05466 A11 -0.03979 A12 -0.01564 A13 0.04143 A14 -0.16928 A15 -0.03222 A16 -0.00626 A17 -0.03188 A18 0.17566 A19 0.02686 A20 -0.00450 A21 -0.00956 A22 -0.01173 A23 -0.04161 A24 -0.04955 A25 0.18531 A26 0.03974 A27 0.02105 A28 -0.00553 A29 -0.00076 A30 0.00257 A31 -0.00069 A32 -0.00130 A33 -0.00136 A34 0.00228 A35 -0.00120 A36 0.02388 A37 -0.00738 A38 -0.00498 A39 -0.00239 A40 -0.00671 A41 -0.00225 A42 -0.01128 A43 0.00732 A44 -0.00770 A45 0.01097 A46 0.01120 A47 -0.01140 A48 0.00015 A49 0.00721 A50 -0.00582 A51 -0.01941 A52 0.01362 A53 0.00425 A54 0.01861 A55 -0.01004 A56 0.00068 A57 -0.00242 A58 -0.00219 A59 -0.00588 A60 -0.01236 A61 0.00829 A62 0.00479 A63 0.00342 A64 0.00637 A65 -0.01075 A66 -0.01124 A67 0.00998 A68 0.00105 A69 0.00420 A70 -0.00194 A71 -0.00216 A72 0.00055 A73 -0.00607 A74 0.00553 A75 -0.00082 A76 -0.01451 A77 0.01531 D1 0.12324 D2 0.10436 D3 0.18946 D4 0.29507 D5 0.19319 D6 0.18977 D7 0.07916 D8 -0.09097 D9 -0.03579 D10 0.12120 D11 0.21524 D12 0.13215 D13 0.00607 D14 -0.04068 D15 -0.03678 D16 -0.12204 D17 0.03190 D18 0.01575 D19 0.31442 D20 0.36316 D21 0.28418 D22 0.02597 D23 -0.14515 D24 0.05521 D25 0.15863 D26 0.16935 D27 0.09832 D28 0.00118 D29 -0.00541 D30 0.00472 D31 0.01077 D32 0.01168 D33 -0.00249 D34 -0.01055 D35 -0.01253 D36 -0.00791 D37 0.00136 D38 0.01241 D39 -0.00089 D40 -0.02497 D41 -0.00598 D42 -0.01184 D43 -0.00223 D44 0.00334 D45 0.00158 D46 0.00715 D47 0.00432 D48 -0.00369 D49 -0.00470 D50 -0.00095 D51 -0.00895 D52 -0.00997 D53 0.00652 D54 -0.00998 D55 0.01190 D56 -0.00459 D57 0.00005 D58 -0.00208 D59 -0.00557 D60 -0.00769 D61 -0.00702 D62 0.01059 D63 -0.00119 D64 -0.00695 D65 0.00222 D66 -0.00107 D67 0.00105 D68 0.00600 D69 0.00271 D70 0.00484 D71 -0.00284 D72 -0.00612 D73 -0.00400 D74 -0.01739 D75 -0.01226 D76 -0.00377 D77 -0.02020 D78 -0.01508 D79 -0.00658 D80 -0.00655 D81 -0.00142 D82 0.00707 D83 -0.00671 D84 -0.00079 D85 -0.00831 D86 -0.00013 D87 0.00580 D88 -0.00172 D89 -0.00749 D90 -0.00156 D91 -0.00908 D92 -0.01363 D93 -0.00475 D94 -0.00895 D95 0.00203 D96 0.01091 D97 0.00670 D98 -0.00382 D99 0.00506 D100 0.00085 D101 -0.00909 D102 -0.00346 D103 -0.00308 D104 0.00256 D105 0.00919 D106 0.00364 D107 0.01146 D108 0.00591 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15208 -0.15208 Cosine: 0.984 > 0.970 Length: 1.118 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.26395764 RMS(Int)= 0.02232400 Iteration 2 RMS(Cart)= 0.07186519 RMS(Int)= 0.00187010 Iteration 3 RMS(Cart)= 0.00334804 RMS(Int)= 0.00007216 Iteration 4 RMS(Cart)= 0.00001051 RMS(Int)= 0.00007204 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05571 0.00203 0.00043 0.01271 0.01314 3.06885 R2 3.10261 -0.00771 0.00014 0.00052 0.00066 3.10327 R3 2.94378 0.01345 -0.00153 -0.00438 -0.00592 2.93787 R4 2.79328 -0.00061 -0.00005 -0.00426 -0.00431 2.78897 R5 3.14006 -0.00739 -0.00017 -0.02107 -0.02124 3.11883 R6 3.01874 -0.00225 -0.00019 -0.00871 -0.00890 3.00984 R7 3.01261 0.00024 -0.00015 0.00551 0.00536 3.01797 R8 2.78739 0.00459 0.00021 0.01020 0.01041 2.79780 R9 3.06175 0.00820 -0.00111 -0.01250 -0.01361 3.04813 R10 2.98943 0.00547 -0.00037 0.00575 0.00538 2.99480 R11 3.01848 -0.00117 0.00007 0.00176 0.00183 3.02032 R12 2.80343 -0.00105 0.00013 0.00174 0.00187 2.80531 R13 2.73909 -0.00023 -0.00007 -0.00260 -0.00266 2.73642 R14 1.88737 -0.00595 0.00033 0.00004 0.00037 1.88775 R15 1.86960 0.00152 0.00010 -0.00381 -0.00371 1.86589 R16 1.83674 0.00020 -0.00000 0.00017 0.00017 1.83690 R17 1.83895 0.00422 0.00012 0.01039 0.01051 1.84946 R18 2.64637 0.00065 -0.00017 -0.00029 -0.00046 2.64591 R19 1.87275 -0.00072 0.00026 0.00002 0.00028 1.87304 R20 2.66653 -0.00013 0.00014 0.00181 0.00196 2.66849 R21 1.85259 -0.00149 0.00023 0.00091 0.00114 1.85373 R22 2.66131 0.00133 0.00006 0.00568 0.00571 2.66702 R23 2.73046 -0.00156 -0.00010 -0.00948 -0.00962 2.72084 R24 2.33917 0.00120 -0.00004 -0.00059 -0.00063 2.33854 R25 2.56442 0.00019 -0.00001 0.00101 0.00099 2.56542 R26 1.90738 0.00067 -0.00002 0.00053 0.00051 1.90789 R27 1.90283 0.00067 -0.00002 0.00053 0.00051 1.90335 R28 2.79121 0.00184 -0.00056 -0.00785 -0.00841 2.78280 R29 2.70105 -0.00131 0.00039 0.00312 0.00350 2.70455 R30 2.57126 0.00051 0.00017 0.00303 0.00320 2.57446 R31 2.55838 0.00016 -0.00010 -0.00056 -0.00067 2.55770 R32 2.50658 -0.00028 -0.00003 -0.00102 -0.00105 2.50554 R33 2.87045 -0.00132 -0.00001 0.00605 0.00604 2.87650 R34 2.06874 0.00007 -0.00004 -0.00090 -0.00094 2.06781 R35 2.07055 -0.00007 0.00000 0.00004 0.00005 2.07060 R36 2.92348 0.00156 -0.00017 0.00383 0.00369 2.92718 R37 2.07293 0.00027 0.00003 -0.00045 -0.00042 2.07252 R38 2.90722 -0.00080 0.00015 -0.00378 -0.00363 2.90359 R39 2.06855 0.00038 0.00007 0.00133 0.00140 2.06995 R40 2.91298 0.00163 0.00017 0.00741 0.00761 2.92059 R41 2.08516 -0.00062 0.00009 -0.00167 -0.00158 2.08358 R42 2.08079 0.00021 -0.00002 0.00044 0.00043 2.08122 R43 2.70118 0.00051 -0.00005 0.00071 0.00067 2.70185 R44 2.57102 0.00086 -0.00006 -0.00047 -0.00053 2.57049 R45 2.04040 0.00144 -0.00002 0.00281 0.00279 2.04320 R46 2.04563 0.00052 -0.00003 0.00027 0.00024 2.04588 A1 1.77646 0.00640 -0.00020 -0.00403 -0.00422 1.77224 A2 1.83333 -0.00572 -0.00084 -0.03774 -0.03853 1.79480 A3 1.96390 0.00151 -0.00061 -0.00297 -0.00343 1.96046 A4 1.85624 -0.00663 0.00056 0.00901 0.00923 1.86548 A5 1.95102 0.00101 -0.00015 0.00329 0.00282 1.95383 A6 2.05752 0.00333 0.00108 0.02694 0.02775 2.08528 A7 1.70399 0.00095 -0.00020 0.00175 0.00150 1.70549 A8 1.80555 0.00245 -0.00042 0.00043 -0.00005 1.80550 A9 1.95624 -0.00155 -0.00038 -0.00901 -0.00943 1.94681 A10 1.83341 0.00266 0.00126 0.02163 0.02287 1.85628 A11 2.03561 -0.00050 -0.00068 -0.00682 -0.00753 2.02808 A12 2.07961 -0.00293 0.00035 -0.00566 -0.00535 2.07426 A13 1.80732 0.00331 0.00010 0.01629 0.01641 1.82372 A14 1.84559 -0.00559 0.00135 -0.01576 -0.01435 1.83124 A15 1.93476 -0.00493 -0.00114 -0.02391 -0.02495 1.90981 A16 1.78063 -0.00056 -0.00119 -0.00647 -0.00765 1.77298 A17 2.01412 0.00033 0.00032 -0.00300 -0.00270 2.01142 A18 2.05637 0.00700 0.00061 0.03191 0.03246 2.08882 A19 2.20765 -0.00115 0.00000 -0.01160 -0.01160 2.19605 A20 2.20079 -0.01969 -0.00175 -0.03154 -0.03330 2.16750 A21 2.08403 -0.00083 0.00054 0.01533 0.01587 2.09990 A22 1.95799 -0.00373 -0.00040 0.00507 0.00467 1.96266 A23 1.97540 -0.00071 0.00089 0.00383 0.00472 1.98012 A24 2.00718 -0.00126 0.00003 -0.00968 -0.00965 1.99753 A25 1.99237 0.00487 0.00126 0.04025 0.04151 2.03387 A26 1.83907 0.00167 0.00005 -0.00033 -0.00028 1.83879 A27 1.81378 0.00099 -0.00054 -0.00104 -0.00158 1.81220 A28 1.92269 0.00013 -0.00093 -0.00234 -0.00370 1.91899 A29 2.05244 -0.00015 0.00006 -0.00212 -0.00212 2.05032 A30 2.11456 0.00028 -0.00001 -0.00155 -0.00161 2.11295 A31 2.07215 -0.00016 0.00007 -0.00168 -0.00166 2.07048 A32 2.04792 0.00050 0.00024 -0.00163 -0.00136 2.04656 A33 2.12472 -0.00034 -0.00010 0.00161 0.00153 2.12625 A34 2.10772 -0.00018 -0.00017 0.00028 0.00007 2.10778 A35 2.10013 0.00029 0.00009 0.00015 0.00016 2.10030 A36 1.88591 -0.00200 -0.00011 -0.00916 -0.00928 1.87664 A37 1.89705 0.00072 -0.00015 0.00567 0.00554 1.90259 A38 1.91379 0.00074 0.00041 -0.00005 0.00033 1.91412 A39 1.91773 0.00111 -0.00008 0.00630 0.00623 1.92397 A40 1.93897 -0.00037 -0.00012 -0.00204 -0.00217 1.93680 A41 1.90980 -0.00018 0.00004 -0.00062 -0.00058 1.90922 A42 1.88440 -0.00073 -0.00042 -0.00543 -0.00575 1.87865 A43 1.83084 -0.00004 -0.00123 -0.00357 -0.00493 1.82591 A44 1.95427 -0.00076 0.00060 -0.00355 -0.00294 1.95133 A45 2.01385 0.00108 0.00088 0.00843 0.00937 2.02322 A46 1.86557 0.00064 0.00008 0.00455 0.00457 1.87014 A47 1.91665 -0.00027 0.00012 -0.00092 -0.00086 1.91579 A48 1.91131 -0.00129 -0.00056 -0.00898 -0.00948 1.90183 A49 1.85869 0.00090 0.00018 0.00738 0.00734 1.86603 A50 1.89569 0.00008 0.00081 0.00430 0.00512 1.90081 A51 1.98221 -0.00038 0.00021 -0.00502 -0.00473 1.97748 A52 1.90900 0.00045 -0.00020 -0.00249 -0.00272 1.90628 A53 1.90479 0.00025 -0.00038 0.00545 0.00506 1.90985 A54 2.01455 0.00154 0.00063 0.00559 0.00624 2.02079 A55 1.89987 0.00017 0.00007 0.00342 0.00356 1.90343 A56 1.96414 -0.00076 0.00017 -0.00782 -0.00768 1.95646 A57 1.75580 -0.00061 -0.00066 0.00008 -0.00075 1.75505 A58 1.89328 -0.00020 -0.00030 -0.00464 -0.00488 1.88839 A59 1.92474 -0.00014 -0.00000 0.00464 0.00466 1.92940 A60 1.90673 -0.00147 0.00027 0.00033 0.00066 1.90739 A61 1.90194 0.00150 -0.00034 0.00513 0.00481 1.90675 A62 1.94227 0.00003 -0.00007 -0.00424 -0.00436 1.93791 A63 1.79682 0.00028 0.00003 -0.00081 -0.00095 1.79588 A64 1.96006 0.00025 0.00002 -0.00276 -0.00271 1.95735 A65 1.95006 -0.00055 0.00010 0.00288 0.00306 1.95312 A66 2.06373 0.00025 0.00005 -0.00104 -0.00097 2.06276 A67 2.15596 -0.00068 -0.00005 0.00119 0.00116 2.15713 A68 2.06341 0.00043 0.00000 -0.00020 -0.00025 2.06316 A69 2.03799 0.00016 0.00000 0.00016 0.00016 2.03815 A70 2.09630 0.00023 -0.00000 -0.00158 -0.00158 2.09472 A71 2.14872 -0.00038 -0.00000 0.00124 0.00119 2.14991 A72 2.11009 0.00002 0.00004 -0.00134 -0.00134 2.10875 A73 2.02250 -0.00035 0.00010 -0.00030 -0.00018 2.02232 A74 2.15059 0.00033 -0.00015 0.00163 0.00149 2.15208 A75 2.03567 -0.00017 0.00007 0.00065 0.00069 2.03636 A76 2.14684 -0.00108 0.00025 -0.00025 -0.00000 2.14683 A77 2.10067 0.00125 -0.00032 -0.00037 -0.00068 2.09999 D1 -1.37812 -0.00046 0.02124 0.16987 0.19124 -1.18688 D2 2.97252 0.00626 0.02098 0.17383 0.19483 -3.11583 D3 0.71273 0.00528 0.02065 0.16993 0.19043 0.90317 D4 -0.98640 0.00791 0.02032 0.20134 0.22170 -0.76471 D5 0.92867 0.00197 0.01951 0.16150 0.18098 1.10964 D6 -3.08631 0.00191 0.02123 0.20563 0.22687 -2.85944 D7 1.12805 0.00231 -0.00446 0.09291 0.08859 1.21664 D8 -0.74664 -0.00005 -0.00412 0.10880 0.10494 -0.64170 D9 -2.95207 0.00186 -0.00520 0.07615 0.07056 -2.88152 D10 -2.62992 0.00211 -0.00672 -0.04236 -0.04907 -2.67900 D11 -0.75301 0.00571 -0.00554 -0.01903 -0.02459 -0.77760 D12 1.50913 0.00280 -0.00566 -0.03166 -0.03731 1.47182 D13 -3.08234 0.00211 0.00786 0.17971 0.18759 -2.89475 D14 1.34727 -0.00137 0.00809 0.17399 0.18204 1.52931 D15 -0.99768 0.00064 0.00697 0.16705 0.17403 -0.82365 D16 0.39946 -0.00101 -0.01297 -0.07222 -0.08520 0.31426 D17 2.17743 0.00161 -0.01294 -0.06369 -0.07662 2.10081 D18 -1.78522 0.00098 -0.01235 -0.05668 -0.06903 -1.85425 D19 -2.66473 0.00466 -0.02161 -0.24307 -0.26468 -2.92940 D20 1.75285 0.00595 -0.02080 -0.23667 -0.25733 1.49552 D21 -0.49474 0.00441 -0.02179 -0.24968 -0.27160 -0.76634 D22 -0.91516 -0.00014 0.00070 -0.00427 -0.00354 -0.91870 D23 0.99905 -0.00529 0.00179 -0.01828 -0.01649 0.98256 D24 -3.03259 0.00350 0.00186 0.01578 0.01761 -3.01498 D25 -1.24038 0.00617 0.02233 0.25894 0.28141 -0.95897 D26 -3.12527 0.00454 0.02221 0.24859 0.27085 -2.85442 D27 0.93324 -0.00013 0.02236 0.23643 0.25860 1.19184 D28 -2.94106 0.00060 0.00667 0.01341 0.02008 -2.92098 D29 1.26172 0.00002 0.00691 0.00791 0.01483 1.27655 D30 -0.82531 -0.00064 0.00671 0.00527 0.01198 -0.81333 D31 0.62341 0.00070 -0.00506 -0.03304 -0.03804 0.58537 D32 2.58137 0.00092 -0.00548 -0.02756 -0.03308 2.54829 D33 -1.56266 0.00035 -0.00532 -0.02446 -0.02979 -1.59245 D34 2.59135 -0.00028 0.00218 0.01064 0.01274 2.60409 D35 0.64040 -0.00062 0.00218 0.00879 0.01104 0.65144 D36 -1.51768 -0.00099 0.00234 0.00442 0.00676 -1.51091 D37 -2.64660 -0.00036 -0.00880 -0.02216 -0.03093 -2.67753 D38 -0.49026 0.00050 -0.00869 -0.01714 -0.02573 -0.51599 D39 1.58760 -0.00025 -0.00898 -0.02230 -0.03127 1.55633 D40 2.25164 -0.00079 0.00866 0.01741 0.02607 2.27771 D41 0.10160 -0.00013 0.00863 0.02420 0.03284 0.13444 D42 -1.94776 -0.00095 0.00857 0.01170 0.02025 -1.92750 D43 0.12828 0.00007 -0.00027 0.00966 0.00938 0.13766 D44 -3.03241 0.00023 -0.00063 -0.00052 -0.00116 -3.03357 D45 2.95138 -0.00007 0.00016 -0.00943 -0.00927 2.94211 D46 -0.20931 0.00009 -0.00021 -0.01961 -0.01981 -0.22912 D47 -3.04465 0.00153 -0.00138 -0.03070 -0.03212 -3.07678 D48 1.19751 0.00143 -0.00007 -0.02750 -0.02752 1.16999 D49 -0.93923 0.00058 -0.00086 -0.03533 -0.03620 -0.97543 D50 0.01669 0.00134 -0.00167 -0.02698 -0.02870 -0.01202 D51 -2.02433 0.00124 -0.00037 -0.02379 -0.02409 -2.04843 D52 2.12211 0.00040 -0.00115 -0.03161 -0.03278 2.08933 D53 -0.10161 0.00039 0.00026 0.02550 0.02576 -0.07586 D54 3.02635 0.00024 0.00026 0.02148 0.02173 3.04808 D55 3.11940 0.00058 0.00054 0.02176 0.02230 -3.14148 D56 -0.03582 0.00043 0.00054 0.01774 0.01828 -0.01754 D57 -3.04736 -0.00037 0.00067 -0.00248 -0.00181 -3.04918 D58 0.09715 -0.00030 0.00101 0.00302 0.00403 0.10117 D59 0.01126 -0.00054 0.00039 0.00128 0.00166 0.01292 D60 -3.12742 -0.00046 0.00073 0.00677 0.00750 -3.11991 D61 -3.12059 -0.00025 -0.00093 -0.02643 -0.02737 3.13522 D62 0.03541 -0.00010 -0.00093 -0.02217 -0.02310 0.01231 D63 3.11002 0.00007 0.00006 -0.00202 -0.00195 3.10807 D64 -0.01185 -0.00010 0.00045 0.00853 0.00899 -0.00286 D65 1.07838 -0.00045 -0.00082 -0.12955 -0.13030 0.94807 D66 -3.12966 -0.00044 -0.00085 -0.12967 -0.13056 3.02296 D67 -0.99720 -0.00005 -0.00135 -0.12794 -0.12929 -1.12648 D68 -3.13756 -0.00013 -0.00111 -0.12454 -0.12559 3.02004 D69 -1.06240 -0.00013 -0.00114 -0.12466 -0.12586 -1.18826 D70 1.07006 0.00027 -0.00165 -0.12292 -0.12458 0.94548 D71 -1.02167 0.00014 -0.00119 -0.12243 -0.12357 -1.14524 D72 1.05348 0.00015 -0.00122 -0.12255 -0.12383 0.92965 D73 -3.09724 0.00054 -0.00172 -0.12081 -0.12255 3.06339 D74 2.70839 -0.00061 0.00509 0.00873 0.01377 2.72216 D75 0.66746 -0.00113 0.00513 0.00206 0.00714 0.67460 D76 -1.35261 -0.00062 0.00556 -0.00145 0.00408 -1.34853 D77 -1.50381 -0.00093 0.00422 0.00428 0.00848 -1.49533 D78 2.73845 -0.00145 0.00427 -0.00239 0.00184 2.74029 D79 0.71837 -0.00094 0.00469 -0.00590 -0.00121 0.71716 D80 0.60542 0.00045 0.00503 0.01546 0.02050 0.62593 D81 -1.43550 -0.00007 0.00507 0.00880 0.01387 -1.42163 D82 2.82761 0.00045 0.00550 0.00528 0.01081 2.83842 D83 -1.69255 -0.00148 -0.00466 -0.02674 -0.03142 -1.72397 D84 0.32679 -0.00025 -0.00493 -0.02115 -0.02613 0.30067 D85 2.42691 -0.00061 -0.00478 -0.01960 -0.02442 2.40249 D86 2.48557 -0.00026 -0.00421 -0.01756 -0.02175 2.46382 D87 -1.77828 0.00097 -0.00447 -0.01197 -0.01646 -1.79474 D88 0.32184 0.00061 -0.00432 -0.01042 -0.01476 0.30709 D89 0.35077 -0.00077 -0.00381 -0.01491 -0.01871 0.33206 D90 2.37011 0.00046 -0.00407 -0.00932 -0.01342 2.35670 D91 -1.81295 0.00010 -0.00392 -0.00777 -0.01171 -1.82467 D92 -0.68730 -0.00161 -0.00025 0.00580 0.00553 -0.68177 D93 -2.71008 -0.00070 -0.00043 0.00365 0.00321 -2.70687 D94 1.46613 -0.00089 -0.00052 0.00596 0.00546 1.47159 D95 1.43675 -0.00009 0.00015 0.01369 0.01383 1.45058 D96 -0.58603 0.00081 -0.00003 0.01155 0.01151 -0.57452 D97 -2.69300 0.00062 -0.00012 0.01386 0.01375 -2.67924 D98 -2.85002 -0.00068 -0.00052 0.01023 0.00968 -2.84035 D99 1.41038 0.00023 -0.00070 0.00809 0.00736 1.41774 D100 -0.69659 0.00004 -0.00079 0.01040 0.00960 -0.68699 D101 -3.13431 -0.00016 0.00087 0.02133 0.02220 -3.11210 D102 0.01140 -0.00006 0.00043 0.01369 0.01412 0.02552 D103 -0.01307 0.00002 0.00047 0.01046 0.01094 -0.00213 D104 3.13264 0.00012 0.00003 0.00283 0.00286 3.13550 D105 0.01252 0.00031 -0.00087 -0.01480 -0.01566 -0.00314 D106 -3.13307 0.00021 -0.00043 -0.00738 -0.00780 -3.14088 D107 -3.13221 0.00023 -0.00123 -0.02072 -0.02195 3.12903 D108 0.00539 0.00013 -0.00080 -0.01329 -0.01410 -0.00871 Item Value Threshold Converged? Maximum Force 0.019691 0.002500 NO RMS Force 0.002673 0.001667 NO Maximum Displacement 1.618106 0.010000 NO RMS Displacement 0.309669 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.915234 0.000000 3 P 2.876699 3.758336 0.000000 4 O 1.623965 1.650413 3.083021 0.000000 5 O 1.642179 3.359226 1.613003 2.530058 0.000000 6 O 3.983415 1.592737 4.958898 2.442679 4.730456 7 O 1.554651 4.093881 3.350718 2.485124 2.568396 8 O 3.172732 1.597039 4.710097 2.549573 3.809553 9 O 4.107703 5.063253 1.584782 4.576901 2.528371 10 O 3.549880 3.037872 1.598282 3.097518 2.546373 11 O 9.558888 7.066353 10.649369 8.159836 10.405240 12 O 8.665930 6.234266 9.349554 7.099141 9.425437 13 O 6.184208 4.139192 7.648309 4.834685 7.250463 14 O 1.475860 3.364323 4.095558 2.576115 2.585832 15 O 3.627711 1.480530 3.265924 2.590441 3.371450 16 O 3.200411 4.394311 1.484504 3.318160 2.529461 17 O 9.869829 7.883946 11.577232 8.724579 11.000547 18 N 9.450433 8.503811 11.872216 8.995485 10.745859 19 N 7.613294 5.818042 9.474077 6.550745 8.794950 20 N 9.405163 7.894081 11.519146 8.578240 10.649585 21 C 5.360409 2.638560 6.001212 3.831543 5.932683 22 C 7.498564 5.415925 9.015601 6.205613 8.577010 23 C 6.312321 3.903604 7.227912 4.779389 7.123010 24 C 8.165923 5.682675 9.301017 6.779154 9.013771 25 C 7.752354 5.158938 8.502018 6.223642 8.463033 26 C 8.990090 7.206457 10.887159 7.971541 10.178404 27 C 8.655886 7.462450 10.952106 8.022125 9.941864 28 C 6.666283 5.233894 8.781664 5.814705 7.923597 29 C 7.228165 6.158344 9.564434 6.634952 8.530838 30 H 2.145016 4.346469 2.891341 2.760676 2.611588 31 H 2.608237 2.186468 4.581789 2.503303 3.399785 32 H 4.331399 5.089083 2.175231 4.838829 2.694498 33 H 3.317939 2.155347 2.215815 2.469496 2.763114 34 H 9.841795 7.512703 11.162309 8.518732 10.801372 35 H 9.475360 7.001794 10.236111 7.935200 10.256905 36 H 10.439169 9.413841 12.836610 9.941266 11.734926 37 H 9.183798 8.535832 11.722747 8.898087 10.502479 38 H 5.719741 2.989923 5.825160 4.157917 6.044561 39 H 5.635010 2.806141 6.350999 4.260099 6.135341 40 H 8.157031 6.222168 9.681536 6.846303 9.301508 41 H 6.384734 4.237838 7.170698 4.813311 7.212460 42 H 7.932602 5.376618 9.064228 6.634189 8.693409 43 H 7.966647 5.190453 8.403932 6.433010 8.476746 44 H 5.624309 4.213619 7.714590 4.734579 6.879812 45 H 6.748116 6.069365 9.242251 6.389493 8.075399 6 7 8 9 10 6 O 0.000000 7 O 4.804321 0.000000 8 O 2.553441 4.562771 0.000000 9 O 6.385381 4.579019 5.823217 0.000000 10 O 4.204022 4.386549 4.177719 2.466436 0.000000 11 O 5.785323 10.341077 7.087653 11.957752 9.587962 12 O 4.749549 9.206940 6.832320 10.722900 8.322302 13 O 2.730146 6.821140 4.286381 9.095514 6.926520 14 O 4.439171 2.617865 2.860585 5.087103 4.598036 15 O 2.609797 4.799524 2.650290 4.323816 2.023191 16 O 5.244513 2.968772 5.513699 2.592697 2.666080 17 O 6.690347 10.570366 7.497716 12.946516 10.774233 18 N 7.950366 10.181995 7.401648 13.092289 11.490704 19 N 4.733282 8.337946 5.354867 10.852211 8.802986 20 N 7.000190 10.137645 7.111357 12.836782 10.920658 21 C 1.448053 6.236087 3.382874 7.318381 4.950468 22 C 4.076380 8.161015 5.356986 10.432692 8.230819 23 C 2.396083 6.970620 4.482838 8.635791 6.307213 24 C 4.423168 8.982996 5.708239 10.619118 8.283039 25 C 3.788449 8.482966 5.611540 9.827713 7.417750 26 C 6.139703 9.712537 6.653675 12.244694 10.187354 27 C 6.768074 9.395138 6.504829 12.230762 10.487905 28 C 4.412881 7.418663 4.526906 10.130565 8.270877 29 C 5.561574 7.979531 5.187787 10.848136 9.169018 30 H 5.032049 0.998952 5.096078 4.117191 4.055132 31 H 3.240739 4.022215 0.987387 5.645728 4.379148 32 H 6.528120 5.062012 5.651929 0.972048 2.650298 33 H 3.236617 4.250136 3.462845 3.365167 0.978693 34 H 6.235524 10.589680 7.386994 12.501956 10.188062 35 H 5.548783 10.062467 7.457411 11.591202 9.176508 36 H 8.789170 11.153957 8.344239 14.066607 12.416730 37 H 8.121772 9.879644 7.350810 12.904715 11.461554 38 H 2.080017 6.547644 4.040270 7.066883 4.617557 39 H 2.089415 6.710361 3.097048 7.548340 5.222897 40 H 4.776447 8.653952 6.285976 11.150247 8.954803 41 H 2.669376 6.818817 5.073692 8.633504 6.350603 42 H 4.361481 8.910286 5.192193 10.294215 7.997733 43 H 4.023464 8.807143 5.704810 9.620016 7.167843 44 H 3.435209 6.389089 3.596737 9.082938 7.242271 45 H 5.714273 7.496028 4.947657 10.469843 8.991104 11 12 13 14 15 11 O 0.000000 12 O 2.623178 0.000000 13 O 3.594527 3.177988 0.000000 14 O 9.533251 9.037247 6.248437 0.000000 15 O 7.693106 6.717143 5.198330 4.274571 0.000000 16 O 10.951353 9.396662 7.802857 4.629336 4.157938 17 O 2.631853 4.644646 4.082718 9.538117 8.868190 18 N 6.776755 8.438110 6.159832 8.513828 9.760411 19 N 3.307824 4.424021 2.328066 7.253732 6.957141 20 N 4.613289 6.424379 4.712818 8.764265 9.060710 21 C 4.666072 3.663353 2.411372 5.736380 3.151972 22 C 2.499309 2.979174 1.411326 7.421189 6.412895 23 C 3.618321 2.405854 1.439808 6.638289 4.616005 24 C 1.400155 2.412795 2.344056 8.149634 6.376811 25 C 2.400471 1.412104 2.391929 8.010791 5.651808 26 C 3.336438 5.077665 3.657119 8.541779 8.302415 27 C 5.539068 7.092510 4.832550 7.871464 8.709840 28 C 4.565144 5.402128 2.625393 6.139222 6.509486 29 C 5.574784 6.694181 3.981849 6.456483 7.462846 30 H 10.674991 9.328432 7.210535 3.447329 4.806963 31 H 7.890854 7.647488 4.923141 1.960433 3.236139 32 H 11.951840 10.896359 9.211355 5.077554 4.273777 33 H 8.631756 7.392824 5.953196 4.307466 1.196641 34 H 0.991168 3.328652 3.792224 9.708264 8.277476 35 H 2.004881 0.980949 3.701220 9.751107 7.495876 36 H 7.010873 8.846143 6.827593 9.520010 10.648674 37 H 7.592139 9.093164 6.579766 8.150645 9.829962 38 H 5.162820 3.795242 3.360630 6.295935 3.008385 39 H 4.496120 4.099474 2.725048 5.781167 3.245145 40 H 2.634590 2.840222 2.084332 8.155903 7.229969 41 H 4.270572 2.417444 2.072447 6.902401 4.909939 42 H 2.082691 3.350008 2.718751 7.793817 6.012432 43 H 2.890174 2.079267 3.261149 8.266562 5.404601 44 H 4.907613 5.266295 2.170950 5.192918 5.543027 45 H 6.561816 7.517917 4.595177 5.821171 7.411048 16 17 18 19 20 16 O 0.000000 17 O 11.843190 0.000000 18 N 12.285399 4.569124 0.000000 19 N 9.756596 2.291917 4.059420 0.000000 20 N 11.864302 2.284035 2.285333 2.389885 0.000000 21 C 6.369673 6.019311 7.984708 4.397750 6.708670 22 C 9.209829 2.700562 5.527139 1.472595 3.712510 23 C 7.383051 4.939085 7.494309 3.565800 5.934900 24 C 9.630311 2.987668 6.388622 2.561684 4.445927 25 C 8.734690 4.392852 7.722646 3.727928 5.864888 26 C 11.187358 1.237501 3.540293 1.431188 1.353478 27 C 11.328935 3.473297 1.357560 2.702282 1.325872 28 C 9.106004 3.531581 3.620962 1.362345 2.768060 29 C 9.937274 4.027706 2.414382 2.367541 2.424273 30 H 2.147491 11.101452 11.016995 8.915595 10.835026 31 H 5.361866 8.070112 7.472651 5.853840 7.453668 32 H 3.436407 12.927858 12.942942 10.846030 12.752184 33 H 3.044744 9.806514 10.655443 7.851275 10.000671 34 H 11.443084 1.695740 6.061019 2.915913 3.824393 35 H 10.332797 4.179392 8.309449 4.442614 6.174001 36 H 13.238198 4.627081 1.009614 4.604744 2.441871 37 H 12.135964 5.471671 1.007208 4.671295 3.204864 38 H 6.175185 6.841587 9.055914 5.397434 7.710434 39 H 6.932291 5.796141 7.556114 4.209679 6.353961 40 H 9.731841 2.621436 5.875927 2.079394 3.939106 41 H 7.112522 5.573257 8.213044 4.289281 6.647422 42 H 9.556617 3.346423 6.132446 2.682689 4.397048 43 H 8.754588 5.155342 8.416762 4.556109 6.609192 44 H 8.025027 4.366647 4.551680 2.076160 3.846887 45 H 9.642334 5.110306 2.711989 3.348722 3.406802 21 22 23 24 25 21 C 0.000000 22 C 3.485744 0.000000 23 C 1.522176 2.334858 0.000000 24 C 3.365660 1.548995 2.410285 0.000000 25 C 2.555043 2.380171 1.536515 1.545511 0.000000 26 C 5.684223 2.479399 4.768040 3.169510 4.575700 27 C 6.724307 4.170381 6.159763 5.076276 6.381549 28 C 4.460492 2.477975 3.980052 3.604100 4.550845 29 C 5.721102 3.725952 5.335655 4.775736 5.856171 30 H 6.409301 8.591741 7.178974 9.330865 8.675385 31 H 4.261078 6.000608 5.266715 6.513285 6.473497 32 H 7.386947 10.498870 8.779180 10.615066 9.907570 33 H 3.983626 7.254301 5.337049 7.319367 6.469444 34 H 5.266358 2.468853 4.154391 1.917760 3.171706 35 H 4.407704 3.121022 3.166064 2.339816 1.902265 36 H 8.727418 6.034901 8.138198 6.816276 8.222677 37 H 8.321173 6.130149 7.941768 7.078056 8.329062 38 H 1.094236 4.355844 2.160223 4.006039 2.873360 39 H 1.095715 3.534860 2.170584 3.191388 2.769870 40 H 4.235740 1.096728 2.857360 2.179735 2.785864 41 H 2.148190 2.995915 1.095368 3.253022 2.163388 42 H 3.305580 2.163741 2.831110 1.102582 2.190987 43 H 2.607370 3.341657 2.202212 2.207168 1.101333 44 H 3.709099 2.627827 3.446211 3.728516 4.334355 45 H 6.101277 4.598835 5.917754 5.658374 6.616784 26 27 28 29 30 26 C 0.000000 27 C 2.324369 0.000000 28 C 2.428805 2.375001 0.000000 29 C 2.792150 1.429758 1.360245 0.000000 30 H 10.316277 10.167146 8.094748 8.758524 0.000000 31 H 7.133022 6.696759 4.854416 5.325880 4.681073 32 H 12.205692 12.124254 10.100939 10.763576 4.757469 33 H 9.236370 9.612503 7.364457 8.313510 4.044733 34 H 2.587839 4.872470 4.252811 5.108156 10.994042 35 H 4.823957 6.997418 5.584619 6.794169 10.228070 36 H 3.793613 2.031498 4.404238 3.314286 11.978823 37 H 4.375114 2.066032 3.969617 2.630181 10.761534 38 H 6.628903 7.787835 5.543722 6.811209 6.560852 39 H 5.412693 6.347156 4.235724 5.397721 6.973694 40 H 2.689119 4.554122 3.156387 4.285310 9.049611 41 H 5.466974 6.878603 4.687722 6.036201 6.921839 42 H 3.302990 4.885989 3.478746 4.539761 9.304010 43 H 5.361836 7.107365 5.300534 6.568818 8.940675 44 H 3.381793 3.390527 1.081213 2.152772 7.041960 45 H 3.874696 2.214181 2.123496 1.082631 8.344192 31 32 33 34 35 31 H 0.000000 32 H 5.478416 0.000000 33 H 3.804197 3.518182 0.000000 34 H 8.115601 12.494148 9.220749 0.000000 35 H 8.282241 11.722647 8.241472 2.707631 0.000000 36 H 8.452720 13.915448 11.565262 6.208998 8.615872 37 H 7.289014 12.749002 10.671453 6.923831 9.046005 38 H 4.920607 7.169242 3.709956 5.890598 4.595342 39 H 4.056866 7.475661 4.292352 5.079140 4.665948 40 H 6.881927 11.287474 7.979372 2.450693 2.889236 41 H 5.775597 8.894392 5.413608 4.789385 3.335103 42 H 6.023359 10.193996 7.059193 2.512959 3.310172 43 H 6.638158 9.642803 6.264864 3.798076 2.452781 44 H 3.926503 9.085660 6.342893 4.790866 5.630569 45 H 4.891981 10.364715 8.199423 6.151386 7.703423 36 37 38 39 40 36 H 0.000000 37 H 1.734438 0.000000 38 H 9.780506 9.407869 0.000000 39 H 8.293273 7.908739 1.787195 0.000000 40 H 6.275896 6.514654 5.000001 4.465851 0.000000 41 H 8.848926 8.631569 2.448271 3.066263 3.175010 42 H 6.610125 6.787466 3.996292 2.778454 3.058199 43 H 8.923252 9.020286 2.607715 2.634182 3.852678 44 H 5.399331 4.752125 4.800384 3.590946 3.388553 45 H 3.710325 2.510600 7.190158 5.777009 5.192107 41 42 43 44 45 41 H 0.000000 42 H 3.851181 0.000000 43 H 2.828592 2.443377 0.000000 44 H 4.104468 3.593557 5.033650 0.000000 45 H 6.582761 5.349040 7.283026 2.500692 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.486263 1.640717 0.574675 2 15 0 1.678137 -0.326373 -0.591440 3 15 0 5.402447 -0.398671 -0.092057 4 8 0 2.508588 0.347225 0.665731 5 8 0 4.730413 1.049901 -0.319629 6 8 0 0.487882 -0.962146 0.254667 7 8 0 4.006330 1.783840 2.032752 8 8 0 1.064881 0.937496 -1.351102 9 8 0 6.727826 -0.361753 -0.960125 10 8 0 4.495401 -1.410038 -0.934025 11 8 0 -5.005767 -2.617208 -0.487318 12 8 0 -3.226948 -3.821364 1.018296 13 8 0 -2.178481 -0.827498 0.825698 14 8 0 2.834082 2.791463 -0.080007 15 8 0 2.520278 -1.277421 -1.351885 16 8 0 5.603410 -0.626896 1.360966 17 8 0 -6.172458 -0.341045 0.132813 18 7 0 -5.560219 4.136623 -0.539906 19 7 0 -4.027065 0.458715 0.235547 20 7 0 -5.884235 1.901811 -0.188656 21 6 0 -0.390530 -1.945440 -0.343983 22 6 0 -3.572152 -0.890257 0.612197 23 6 0 -1.585729 -2.116970 0.582892 24 6 0 -3.753793 -1.990803 -0.462601 25 6 0 -2.687539 -3.011889 -0.005337 26 6 0 -5.433369 0.647961 0.049009 27 6 0 -5.034352 2.917063 -0.258642 28 6 0 -3.165518 1.510952 0.154804 29 6 0 -3.622352 2.768568 -0.090087 30 1 0 4.628699 1.046006 2.289975 31 1 0 1.510012 1.788306 -1.121070 32 1 0 6.594347 -0.102539 -1.887416 33 1 0 3.537216 -1.407488 -0.734739 34 1 0 -5.655496 -1.915547 -0.226669 35 1 0 -4.160287 -3.952426 0.746338 36 1 0 -6.566459 4.217393 -0.556595 37 1 0 -5.010341 4.974795 -0.442086 38 1 0 0.149565 -2.891804 -0.444215 39 1 0 -0.708603 -1.601438 -1.334479 40 1 0 -4.111855 -1.170484 1.524888 41 1 0 -1.245739 -2.536483 1.535912 42 1 0 -3.484690 -1.562888 -1.442479 43 1 0 -2.320746 -3.625845 -0.842866 44 1 0 -2.118815 1.274967 0.288016 45 1 0 -2.930369 3.598784 -0.153253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623099 0.0616934 0.0529408 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3777.1001153583 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.24351983 A.U. after 14 cycles Convg = 0.3347D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.391588087 RMS 0.053784385 Step number 47 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.77D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00069 0.00404 0.00619 0.00678 0.00840 Eigenvalues --- 0.01159 0.01200 0.01732 0.01826 0.02210 Eigenvalues --- 0.02310 0.02545 0.02576 0.02644 0.02860 Eigenvalues --- 0.02892 0.03235 0.03399 0.03594 0.03841 Eigenvalues --- 0.04339 0.04544 0.04811 0.05169 0.05365 Eigenvalues --- 0.05379 0.05559 0.05748 0.05871 0.06007 Eigenvalues --- 0.06231 0.06413 0.06616 0.06977 0.07296 Eigenvalues --- 0.07696 0.07876 0.09063 0.11306 0.11735 Eigenvalues --- 0.12084 0.13139 0.13831 0.14139 0.14480 Eigenvalues --- 0.14830 0.15059 0.15595 0.15842 0.15955 Eigenvalues --- 0.15995 0.16001 0.16074 0.16079 0.16150 Eigenvalues --- 0.16571 0.16759 0.17101 0.17348 0.17616 Eigenvalues --- 0.17920 0.18589 0.18851 0.19514 0.20369 Eigenvalues --- 0.21369 0.21943 0.22343 0.22462 0.22560 Eigenvalues --- 0.22760 0.23472 0.24242 0.24727 0.24922 Eigenvalues --- 0.25020 0.26057 0.27301 0.28464 0.29710 Eigenvalues --- 0.30089 0.33772 0.33957 0.34248 0.34301 Eigenvalues --- 0.34377 0.34582 0.36994 0.37618 0.39715 Eigenvalues --- 0.40534 0.42104 0.45115 0.45896 0.48376 Eigenvalues --- 0.48633 0.49303 0.50511 0.51521 0.52998 Eigenvalues --- 0.53128 0.54935 0.56745 0.58802 0.61064 Eigenvalues --- 0.61462 0.61752 0.66052 0.67894 0.70956 Eigenvalues --- 0.73818 0.76887 0.77510 0.77969 0.79737 Eigenvalues --- 0.86722 0.89809 0.92301 0.94389 0.95791 Eigenvalues --- 0.97753 0.99650 0.99772 1.00238 1.02461 Eigenvalues --- 1.09507 1.23919 2.81311 7.182981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.01937 0.98063 Cosine: 0.999 > 0.970 Length: 0.999 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.11976153 RMS(Int)= 0.00185433 Iteration 2 RMS(Cart)= 0.00808138 RMS(Int)= 0.00013152 Iteration 3 RMS(Cart)= 0.00001546 RMS(Int)= 0.00013135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06885 0.07306 -0.00118 0.00722 0.00605 3.07490 R2 3.10327 0.07792 -0.00006 -0.00374 -0.00380 3.09947 R3 2.93787 0.01392 0.00053 0.01409 0.01462 2.95249 R4 2.78897 0.00111 0.00039 -0.00352 -0.00314 2.78583 R5 3.11883 0.06836 0.00190 -0.02048 -0.01858 3.10025 R6 3.00984 -0.00440 0.00080 -0.00759 -0.00679 3.00305 R7 3.01797 -0.00577 -0.00048 0.00710 0.00662 3.02459 R8 2.79780 -0.04547 -0.00093 0.00926 0.00833 2.80613 R9 3.04813 0.10277 0.00122 0.00376 0.00498 3.05311 R10 2.99480 0.00976 -0.00048 0.01174 0.01126 3.00607 R11 3.02032 -0.09572 -0.00016 0.00018 0.00001 3.02033 R12 2.80531 0.00232 -0.00017 -0.00061 -0.00078 2.80452 R13 2.73642 0.00375 0.00024 -0.00184 -0.00160 2.73483 R14 1.88775 -0.00618 -0.00003 -0.00628 -0.00632 1.88143 R15 1.86589 0.00360 0.00033 -0.00413 -0.00380 1.86209 R16 1.83690 -0.00124 -0.00001 0.00019 0.00018 1.83708 R17 1.84946 -0.00195 -0.00094 0.01068 0.00974 1.85920 R18 2.64591 0.00015 0.00004 0.00179 0.00183 2.64774 R19 1.87304 -0.00088 -0.00003 -0.00305 -0.00307 1.86996 R20 2.66849 -0.00136 -0.00018 0.00016 -0.00002 2.66847 R21 1.85373 -0.00195 -0.00010 -0.00113 -0.00124 1.85249 R22 2.66702 0.00114 -0.00051 0.00526 0.00465 2.67167 R23 2.72084 -0.00033 0.00086 -0.00909 -0.00826 2.71258 R24 2.33854 0.00100 0.00006 -0.00075 -0.00070 2.33784 R25 2.56542 -0.00027 -0.00009 0.00115 0.00107 2.56648 R26 1.90789 0.00057 -0.00005 0.00082 0.00078 1.90867 R27 1.90335 0.00056 -0.00005 0.00084 0.00079 1.90414 R28 2.78280 0.00364 0.00075 -0.00257 -0.00182 2.78098 R29 2.70455 -0.00181 -0.00031 -0.00021 -0.00053 2.70403 R30 2.57446 -0.00022 -0.00029 0.00161 0.00132 2.57578 R31 2.55770 0.00018 0.00006 0.00095 0.00101 2.55871 R32 2.50554 -0.00013 0.00009 -0.00107 -0.00098 2.50456 R33 2.87650 -0.00109 -0.00054 0.00523 0.00468 2.88118 R34 2.06781 -0.00004 0.00008 -0.00046 -0.00037 2.06743 R35 2.07060 -0.00011 -0.00000 -0.00018 -0.00018 2.07042 R36 2.92718 0.00139 -0.00033 0.00598 0.00560 2.93277 R37 2.07252 0.00061 0.00004 -0.00064 -0.00061 2.07191 R38 2.90359 -0.00045 0.00032 -0.00561 -0.00521 2.89839 R39 2.06995 0.00006 -0.00013 0.00054 0.00041 2.07036 R40 2.92059 -0.00041 -0.00068 0.00440 0.00382 2.92441 R41 2.08358 -0.00011 0.00014 -0.00258 -0.00244 2.08114 R42 2.08122 0.00021 -0.00004 0.00085 0.00081 2.08203 R43 2.70185 0.00035 -0.00006 0.00167 0.00162 2.70347 R44 2.57049 0.00084 0.00005 0.00000 0.00005 2.57054 R45 2.04320 0.00015 -0.00025 0.00341 0.00316 2.04635 R46 2.04588 0.00041 -0.00002 0.00071 0.00069 2.04657 A1 1.77224 0.39159 0.00038 0.01348 0.01383 1.78607 A2 1.79480 -0.00852 0.00345 -0.03611 -0.03266 1.76213 A3 1.96046 -0.16265 0.00031 0.00146 0.00172 1.96218 A4 1.86548 -0.20541 -0.00083 0.00104 0.00028 1.86576 A5 1.95383 0.01784 -0.00025 0.00335 0.00305 1.95688 A6 2.08528 0.02503 -0.00249 0.01444 0.01189 2.09716 A7 1.70549 -0.03592 -0.00013 0.00691 0.00675 1.71224 A8 1.80550 -0.04241 0.00000 0.00313 0.00309 1.80859 A9 1.94681 0.13461 0.00085 -0.00613 -0.00529 1.94152 A10 1.85628 0.01193 -0.00205 0.01175 0.00968 1.86596 A11 2.02808 -0.03053 0.00067 -0.00249 -0.00180 2.02628 A12 2.07426 -0.03765 0.00048 -0.00960 -0.00912 2.06514 A13 1.82372 -0.05676 -0.00147 0.01576 0.01434 1.83806 A14 1.83124 0.17570 0.00129 -0.03430 -0.03294 1.79829 A15 1.90981 -0.04606 0.00223 -0.01273 -0.01035 1.89946 A16 1.77298 -0.06421 0.00069 0.00364 0.00432 1.77730 A17 2.01142 0.00754 0.00024 -0.00832 -0.00822 2.00320 A18 2.08882 -0.00847 -0.00291 0.03334 0.03031 2.11913 A19 2.19605 0.09850 0.00104 -0.00850 -0.00746 2.18858 A20 2.16750 0.25277 0.00298 -0.01549 -0.01251 2.15499 A21 2.09990 0.00077 -0.00142 0.00935 0.00793 2.10783 A22 1.96266 -0.00721 -0.00042 0.00504 0.00462 1.96728 A23 1.98012 -0.00133 -0.00042 -0.00802 -0.00844 1.97168 A24 1.99753 -0.00253 0.00086 -0.01231 -0.01145 1.98609 A25 2.03387 0.00962 -0.00372 0.03394 0.03022 2.06409 A26 1.83879 0.00155 0.00003 -0.00046 -0.00043 1.83835 A27 1.81220 0.00127 0.00014 0.00455 0.00469 1.81689 A28 1.91899 0.00036 0.00033 0.00924 0.00837 1.92736 A29 2.05032 -0.00008 0.00019 -0.00278 -0.00264 2.04768 A30 2.11295 0.00028 0.00014 -0.00115 -0.00106 2.11189 A31 2.07048 -0.00023 0.00015 -0.00233 -0.00223 2.06825 A32 2.04656 0.00068 0.00012 -0.00362 -0.00349 2.04306 A33 2.12625 -0.00024 -0.00014 0.00207 0.00193 2.12818 A34 2.10778 -0.00048 -0.00001 0.00185 0.00183 2.10961 A35 2.10030 0.00038 -0.00001 -0.00084 -0.00086 2.09944 A36 1.87664 0.00020 0.00083 -0.00780 -0.00698 1.86965 A37 1.90259 -0.00056 -0.00050 0.00861 0.00813 1.91071 A38 1.91412 0.00049 -0.00003 -0.00534 -0.00539 1.90873 A39 1.92397 0.00019 -0.00056 0.00630 0.00575 1.92971 A40 1.93680 -0.00032 0.00019 -0.00044 -0.00027 1.93653 A41 1.90922 -0.00001 0.00005 -0.00126 -0.00121 1.90801 A42 1.87865 0.00022 0.00051 -0.00285 -0.00209 1.87656 A43 1.82591 -0.00036 0.00044 0.01086 0.01066 1.83657 A44 1.95133 -0.00101 0.00026 -0.01014 -0.00970 1.94163 A45 2.02322 0.00060 -0.00084 -0.00054 -0.00114 2.02209 A46 1.87014 0.00040 -0.00041 0.00414 0.00360 1.87374 A47 1.91579 0.00006 0.00008 -0.00228 -0.00209 1.91370 A48 1.90183 0.00016 0.00085 -0.00370 -0.00267 1.89916 A49 1.86603 -0.00017 -0.00066 0.00772 0.00661 1.87264 A50 1.90081 0.00008 -0.00046 -0.00494 -0.00533 1.89548 A51 1.97748 -0.00099 0.00042 -0.00823 -0.00753 1.96995 A52 1.90628 0.00069 0.00024 -0.00080 -0.00064 1.90564 A53 1.90985 0.00024 -0.00045 0.00997 0.00951 1.91936 A54 2.02079 0.00155 -0.00056 -0.00101 -0.00132 2.01947 A55 1.90343 -0.00082 -0.00032 0.00090 0.00074 1.90417 A56 1.95646 -0.00022 0.00069 -0.00917 -0.00858 1.94789 A57 1.75505 -0.00023 0.00007 0.00728 0.00687 1.76192 A58 1.88839 0.00004 0.00044 -0.00044 -0.00004 1.88836 A59 1.92940 -0.00037 -0.00042 0.00458 0.00427 1.93367 A60 1.90739 -0.00122 -0.00006 -0.00166 -0.00175 1.90564 A61 1.90675 0.00037 -0.00043 0.00781 0.00746 1.91421 A62 1.93791 0.00058 0.00039 -0.00322 -0.00290 1.93500 A63 1.79588 0.00094 0.00008 -0.00028 -0.00048 1.79539 A64 1.95735 0.00003 0.00024 -0.00292 -0.00250 1.95486 A65 1.95312 -0.00071 -0.00027 0.00076 0.00058 1.95370 A66 2.06276 0.00047 0.00009 -0.00149 -0.00140 2.06135 A67 2.15713 -0.00111 -0.00010 0.00176 0.00165 2.15878 A68 2.06316 0.00064 0.00002 -0.00037 -0.00037 2.06279 A69 2.03815 0.00029 -0.00001 0.00032 0.00031 2.03845 A70 2.09472 0.00054 0.00014 -0.00187 -0.00172 2.09299 A71 2.14991 -0.00083 -0.00011 0.00138 0.00126 2.15118 A72 2.10875 0.00046 0.00012 -0.00185 -0.00173 2.10702 A73 2.02232 -0.00041 0.00002 -0.00191 -0.00189 2.02043 A74 2.15208 -0.00005 -0.00013 0.00373 0.00360 2.15568 A75 2.03636 -0.00017 -0.00006 0.00001 -0.00005 2.03631 A76 2.14683 -0.00117 0.00000 -0.00367 -0.00367 2.14316 A77 2.09999 0.00134 0.00006 0.00365 0.00371 2.10370 D1 -1.18688 -0.25498 -0.01713 -0.01984 -0.03706 -1.22394 D2 -3.11583 -0.15790 -0.01745 -0.01431 -0.03163 3.13572 D3 0.90317 -0.07946 -0.01706 -0.00725 -0.02435 0.87882 D4 -0.76471 -0.15097 -0.01986 0.00492 -0.01490 -0.77961 D5 1.10964 -0.07414 -0.01621 -0.02896 -0.04518 1.06446 D6 -2.85944 -0.19655 -0.02032 -0.00624 -0.02659 -2.88604 D7 1.21664 0.18874 -0.00794 0.11000 0.10210 1.31875 D8 -0.64170 -0.16959 -0.00940 0.10875 0.09934 -0.54236 D9 -2.88152 -0.01847 -0.00632 0.09095 0.08460 -2.79691 D10 -2.67900 0.01375 0.00440 0.01352 0.01790 -2.66110 D11 -0.77760 0.00600 0.00220 0.02866 0.03087 -0.74673 D12 1.47182 0.01369 0.00334 0.01508 0.01843 1.49025 D13 -2.89475 -0.05959 -0.01681 0.09155 0.07477 -2.81998 D14 1.52931 -0.00462 -0.01631 0.08314 0.06680 1.59611 D15 -0.82365 0.06517 -0.01559 0.08757 0.07198 -0.75167 D16 0.31426 0.05618 0.00763 0.04227 0.04990 0.36416 D17 2.10081 0.00586 0.00686 0.05452 0.06140 2.16221 D18 -1.85425 -0.06145 0.00618 0.05415 0.06031 -1.79394 D19 -2.92940 0.05702 0.02371 0.03072 0.05439 -2.87502 D20 1.49552 0.08604 0.02305 0.03311 0.05640 1.55191 D21 -0.76634 0.00675 0.02433 0.02324 0.04739 -0.71895 D22 -0.91870 -0.08226 0.00032 -0.00951 -0.00919 -0.92789 D23 0.98256 0.06758 0.00148 -0.04039 -0.03886 0.94371 D24 -3.01498 0.01021 -0.00158 0.00015 -0.00149 -3.01647 D25 -0.95897 -0.04504 -0.02521 0.04650 0.02145 -0.93751 D26 -2.85442 -0.01506 -0.02426 0.03871 0.01461 -2.83981 D27 1.19184 0.03764 -0.02317 0.02311 -0.00037 1.19146 D28 -2.92098 -0.00036 -0.00180 -0.05444 -0.05626 -2.97724 D29 1.27655 -0.00040 -0.00133 -0.06230 -0.06363 1.21292 D30 -0.81333 -0.00034 -0.00107 -0.06279 -0.06383 -0.87716 D31 0.58537 0.00167 0.00341 0.01998 0.02356 0.60893 D32 2.54829 0.00172 0.00296 0.02910 0.03189 2.58018 D33 -1.59245 0.00052 0.00267 0.02940 0.03208 -1.56036 D34 2.60409 -0.00041 -0.00114 -0.01741 -0.01872 2.58537 D35 0.65144 -0.00108 -0.00099 -0.02026 -0.02111 0.63033 D36 -1.51091 -0.00083 -0.00061 -0.02450 -0.02508 -1.53600 D37 -2.67753 -0.00012 0.00277 0.06748 0.07030 -2.60723 D38 -0.51599 0.00050 0.00230 0.07140 0.07383 -0.44215 D39 1.55633 -0.00017 0.00280 0.06993 0.07265 1.62897 D40 2.27771 -0.00115 -0.00234 -0.07158 -0.07402 2.20369 D41 0.13444 0.00005 -0.00294 -0.06416 -0.06735 0.06709 D42 -1.92750 -0.00018 -0.00181 -0.07758 -0.07941 -2.00692 D43 0.13766 -0.00002 -0.00084 0.01100 0.01015 0.14781 D44 -3.03357 0.00041 0.00010 0.00489 0.00499 -3.02858 D45 2.94211 -0.00016 0.00083 -0.01012 -0.00928 2.93283 D46 -0.22912 0.00027 0.00177 -0.01622 -0.01444 -0.24356 D47 -3.07678 0.00205 0.00288 -0.01989 -0.01726 -3.09404 D48 1.16999 0.00199 0.00246 -0.03128 -0.02858 1.14141 D49 -0.97543 0.00119 0.00324 -0.03116 -0.02789 -1.00332 D50 -0.01202 0.00158 0.00257 -0.01538 -0.01306 -0.02508 D51 -2.04843 0.00152 0.00216 -0.02677 -0.02439 -2.07282 D52 2.08933 0.00072 0.00294 -0.02665 -0.02369 2.06564 D53 -0.07586 0.00026 -0.00231 0.02469 0.02238 -0.05348 D54 3.04808 0.00016 -0.00195 0.01829 0.01634 3.06442 D55 -3.14148 0.00072 -0.00200 0.02022 0.01822 -3.12326 D56 -0.01754 0.00061 -0.00164 0.01382 0.01218 -0.00536 D57 -3.04918 -0.00044 0.00016 -0.00833 -0.00818 -3.05735 D58 0.10117 -0.00037 -0.00036 -0.00581 -0.00618 0.09499 D59 0.01292 -0.00088 -0.00015 -0.00391 -0.00405 0.00887 D60 -3.11991 -0.00080 -0.00067 -0.00138 -0.00205 -3.12196 D61 3.13522 -0.00011 0.00245 -0.02029 -0.01784 3.11738 D62 0.01231 -0.00001 0.00207 -0.01348 -0.01140 0.00091 D63 3.10807 0.00016 0.00017 -0.00262 -0.00245 3.10562 D64 -0.00286 -0.00031 -0.00081 0.00375 0.00295 0.00009 D65 0.94807 0.00124 0.01167 -0.11974 -0.10792 0.84015 D66 3.02296 0.00051 0.01170 -0.11773 -0.10615 2.91681 D67 -1.12648 0.00064 0.01158 -0.11112 -0.09955 -1.22603 D68 3.02004 0.00078 0.01125 -0.11045 -0.09906 2.92098 D69 -1.18826 0.00006 0.01127 -0.10844 -0.09729 -1.28555 D70 0.94548 0.00019 0.01116 -0.10183 -0.09069 0.85479 D71 -1.14524 0.00069 0.01107 -0.10809 -0.09688 -1.24212 D72 0.92965 -0.00003 0.01109 -0.10608 -0.09512 0.83453 D73 3.06339 0.00010 0.01098 -0.09948 -0.08851 2.97488 D74 2.72216 -0.00136 -0.00123 -0.04449 -0.04579 2.67638 D75 0.67460 -0.00094 -0.00064 -0.04977 -0.05048 0.62413 D76 -1.34853 -0.00044 -0.00037 -0.05804 -0.05839 -1.40692 D77 -1.49533 -0.00101 -0.00076 -0.04082 -0.04161 -1.53694 D78 2.74029 -0.00058 -0.00017 -0.04610 -0.04630 2.69400 D79 0.71716 -0.00008 0.00011 -0.05437 -0.05421 0.66295 D80 0.62593 0.00000 -0.00184 -0.03753 -0.03931 0.58662 D81 -1.42163 0.00043 -0.00124 -0.04281 -0.04400 -1.46563 D82 2.83842 0.00093 -0.00097 -0.05107 -0.05191 2.78651 D83 -1.72397 -0.00058 0.00281 0.02195 0.02484 -1.69913 D84 0.30067 -0.00020 0.00234 0.03002 0.03237 0.33303 D85 2.40249 -0.00047 0.00219 0.02928 0.03151 2.43400 D86 2.46382 -0.00008 0.00195 0.02629 0.02825 2.49207 D87 -1.79474 0.00030 0.00147 0.03436 0.03579 -1.75895 D88 0.30709 0.00004 0.00132 0.03362 0.03493 0.34201 D89 0.33206 -0.00045 0.00168 0.02569 0.02735 0.35941 D90 2.35670 -0.00007 0.00120 0.03376 0.03488 2.39158 D91 -1.82467 -0.00034 0.00105 0.03303 0.03402 -1.79065 D92 -0.68177 -0.00159 -0.00050 0.00954 0.00905 -0.67272 D93 -2.70687 -0.00083 -0.00029 0.00825 0.00810 -2.69876 D94 1.47159 -0.00107 -0.00049 0.01152 0.01107 1.48267 D95 1.45058 -0.00030 -0.00124 0.01261 0.01149 1.46207 D96 -0.57452 0.00046 -0.00103 0.01132 0.01055 -0.56397 D97 -2.67924 0.00022 -0.00123 0.01458 0.01352 -2.66573 D98 -2.84035 -0.00050 -0.00087 0.01742 0.01650 -2.82385 D99 1.41774 0.00026 -0.00066 0.01613 0.01556 1.43329 D100 -0.68699 0.00001 -0.00086 0.01939 0.01852 -0.66846 D101 -3.11210 -0.00042 -0.00199 0.01281 0.01082 -3.10128 D102 0.02552 -0.00027 -0.00127 0.00955 0.00828 0.03380 D103 -0.00213 0.00006 -0.00098 0.00628 0.00530 0.00317 D104 3.13550 0.00021 -0.00026 0.00301 0.00276 3.13826 D105 -0.00314 0.00054 0.00140 -0.00582 -0.00442 -0.00755 D106 -3.14088 0.00039 0.00070 -0.00262 -0.00192 3.14039 D107 3.12903 0.00046 0.00197 -0.00857 -0.00661 3.12242 D108 -0.00871 0.00031 0.00126 -0.00538 -0.00411 -0.01282 Item Value Threshold Converged? Maximum Force 0.391588 0.002500 NO RMS Force 0.053784 0.001667 NO Maximum Displacement 0.540545 0.010000 NO RMS Displacement 0.125148 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903738 0.000000 3 P 2.867655 3.816317 0.000000 4 O 1.627164 1.640582 3.095732 0.000000 5 O 1.640167 3.386888 1.615638 2.545189 0.000000 6 O 3.976861 1.589145 5.010006 2.439661 4.755581 7 O 1.562389 4.062874 3.318083 2.460825 2.573149 8 O 3.148448 1.600542 4.751135 2.547609 3.818645 9 O 4.113561 5.166476 1.590741 4.610582 2.549163 10 O 3.537586 3.124882 1.598289 3.130453 2.515874 11 O 9.479217 7.005719 10.647489 8.086336 10.367886 12 O 8.674349 6.243467 9.392654 7.104751 9.454554 13 O 6.132875 4.108784 7.613075 4.768199 7.225477 14 O 1.474200 3.343380 4.094941 2.578957 2.585424 15 O 3.622236 1.484939 3.350025 2.581034 3.407187 16 O 3.154085 4.392797 1.484090 3.274919 2.522043 17 O 9.675504 7.718976 11.459144 8.551902 10.843269 18 N 9.054808 8.196311 11.547601 8.655056 10.381878 19 N 7.407334 5.643668 9.326552 6.352618 8.627781 20 N 9.106360 7.646272 11.293971 8.313761 10.385946 21 C 5.352662 2.640627 6.032789 3.817611 5.949716 22 C 7.399332 5.336177 8.962996 6.105644 8.511443 23 C 6.306280 3.905403 7.239492 4.764253 7.134963 24 C 8.084391 5.616375 9.286706 6.699172 8.971336 25 C 7.730639 5.144725 8.530064 6.199582 8.470176 26 C 8.755341 7.007061 10.723047 7.758514 9.980581 27 C 8.310393 7.186850 10.677820 7.715991 9.633794 28 C 6.401078 5.018526 8.572820 5.556067 7.703113 29 C 6.885966 5.892701 9.289068 6.321831 8.233736 30 H 2.152608 4.365488 2.839177 2.784696 2.590673 31 H 2.574388 2.182568 4.572870 2.507193 3.367442 32 H 4.350551 5.213012 2.173326 4.889665 2.713634 33 H 3.323045 2.226983 2.238685 2.526252 2.740797 34 H 9.739044 7.432210 11.136308 8.425956 10.740181 35 H 9.461230 6.994912 10.274678 7.921266 10.272300 36 H 10.052046 9.110021 12.521449 9.611642 11.376009 37 H 8.767067 8.226091 11.372462 8.543442 10.117080 38 H 5.678802 2.971873 5.822145 4.113335 6.024317 39 H 5.656876 2.830293 6.421248 4.272588 6.187907 40 H 8.097549 6.183227 9.664526 6.790824 9.272087 41 H 6.411509 4.261250 7.175800 4.829758 7.236657 42 H 7.836694 5.297695 9.050389 6.542114 8.642840 43 H 7.948586 5.180190 8.451744 6.414879 8.491672 44 H 5.387799 4.025495 7.519209 4.484421 6.690351 45 H 6.363252 5.791963 8.925552 6.044974 7.739843 6 7 8 9 10 6 O 0.000000 7 O 4.765678 0.000000 8 O 2.562601 4.529578 0.000000 9 O 6.473463 4.545142 5.918262 0.000000 10 O 4.306024 4.366940 4.232233 2.475394 0.000000 11 O 5.714167 10.215445 7.051445 12.017478 9.651312 12 O 4.762707 9.171261 6.876491 10.804794 8.425122 13 O 2.660195 6.694085 4.349076 9.109882 6.960631 14 O 4.421382 2.632231 2.820735 5.112962 4.584288 15 O 2.608938 4.784882 2.649919 4.464705 2.129541 16 O 5.234062 2.886177 5.495356 2.590672 2.688857 17 O 6.532709 10.337032 7.340117 12.880314 10.726297 18 N 7.679486 9.749208 7.090597 12.811355 11.241959 19 N 4.546057 8.077619 5.223947 10.759979 8.726977 20 N 6.771937 9.801724 6.865592 12.661102 10.767017 21 C 1.447208 6.187413 3.435155 7.398866 5.030834 22 C 3.976430 8.003115 5.330327 10.431619 8.248088 23 C 2.391295 6.909959 4.548246 8.689639 6.377265 24 C 4.340847 8.854452 5.678844 10.665221 8.331103 25 C 3.769221 8.417097 5.635873 9.906043 7.503905 26 C 5.946398 9.435902 6.468643 12.132886 10.093733 27 C 6.514386 9.006922 6.237717 12.006205 10.288365 28 C 4.182288 7.090025 4.372914 9.980473 8.137143 29 C 5.305492 7.581419 4.956762 10.627919 8.971270 30 H 5.063039 0.995609 5.097401 4.031149 4.044807 31 H 3.265340 3.996307 0.985378 5.676141 4.371004 32 H 6.638127 5.046330 5.775646 0.972142 2.635242 33 H 3.348229 4.269401 3.483840 3.386009 0.983847 34 H 6.147327 10.440314 7.328219 12.535367 10.229913 35 H 5.540310 10.002906 7.479575 11.675915 9.278878 36 H 8.525135 10.734091 8.029237 13.792399 12.176666 37 H 7.850367 9.419055 7.044669 12.595407 11.191286 38 H 2.084971 6.468982 4.067010 7.111238 4.666347 39 H 2.084743 6.694917 3.177925 7.680744 5.326865 40 H 4.728718 8.534546 6.288083 11.175774 9.012385 41 H 2.712183 6.792230 5.161660 8.663289 6.410601 42 H 4.264522 8.773390 5.143381 10.350343 8.039914 43 H 4.012375 8.753995 5.720427 9.724186 7.267025 44 H 3.207168 6.072666 3.519360 8.950716 7.123070 45 H 5.453835 7.048640 4.712793 10.207911 8.756799 11 12 13 14 15 11 O 0.000000 12 O 2.631518 0.000000 13 O 3.597117 3.162799 0.000000 14 O 9.445284 9.046572 6.234491 0.000000 15 O 7.642528 6.710237 5.160719 4.258612 0.000000 16 O 10.872824 9.376786 7.663122 4.587271 4.198598 17 O 2.632964 4.702186 4.077937 9.327082 8.719420 18 N 6.797874 8.470808 6.161047 8.098171 9.474014 19 N 3.329110 4.451335 2.327468 7.057429 6.802053 20 N 4.627818 6.468403 4.713772 8.448858 8.833296 21 C 4.645930 3.666894 2.407616 5.736525 3.130254 22 C 2.501633 3.003686 1.413789 7.334476 6.339929 23 C 3.616267 2.402061 1.435435 6.650596 4.594217 24 C 1.401122 2.420832 2.357964 8.067736 6.316915 25 C 2.403554 1.412094 2.392049 7.990424 5.627673 26 C 3.349180 5.122778 3.656040 8.297342 8.121727 27 C 5.560757 7.123601 4.833274 7.515323 8.458397 28 C 4.594441 5.413763 2.625406 5.898878 6.321935 29 C 5.604197 6.710921 3.982825 6.122850 7.226906 30 H 10.624275 9.366155 7.137160 3.448816 4.833264 31 H 7.880143 7.717083 5.018312 1.918698 3.207902 32 H 12.049361 11.006356 9.277150 5.123059 4.424832 33 H 8.675943 7.498249 5.996695 4.292469 1.229222 34 H 0.989543 3.356469 3.800760 9.596126 8.209383 35 H 2.013813 0.980295 3.682112 9.732996 7.483916 36 H 7.026480 8.886812 6.828779 9.106863 10.363393 37 H 7.616004 9.121184 6.582307 7.718207 9.541541 38 H 5.204764 3.841205 3.352204 6.264049 2.960661 39 H 4.437987 4.059241 2.767145 5.810567 3.243109 40 H 2.623227 2.897624 2.079514 8.102776 7.195607 41 H 4.287383 2.427813 2.064984 6.953311 4.888585 42 H 2.076616 3.354967 2.762231 7.692972 5.945644 43 H 2.899012 2.077561 3.268365 8.241702 5.385386 44 H 4.936722 5.258715 2.167864 5.011081 5.382808 45 H 6.596505 7.530029 4.600460 5.448660 7.164844 16 17 18 19 20 16 O 0.000000 17 O 11.647691 0.000000 18 N 11.875129 4.570605 0.000000 19 N 9.514586 2.290408 4.058463 0.000000 20 N 11.556668 2.285201 2.285593 2.389835 0.000000 21 C 6.334571 5.948879 7.855434 4.319874 6.600444 22 C 9.065638 2.692906 5.525833 1.471633 3.710526 23 C 7.316053 4.932032 7.461111 3.547875 5.912612 24 C 9.536727 2.961254 6.375567 2.562502 4.426863 25 C 8.694487 4.394127 7.704851 3.725432 5.854058 26 C 10.939592 1.237133 3.540712 1.430909 1.354013 27 C 10.964558 3.472999 1.358124 2.700931 1.325356 28 C 8.790627 3.531799 3.621237 1.363043 2.770037 29 C 9.559160 4.027771 2.414411 2.367007 2.425411 30 H 2.061474 10.942285 10.633538 8.716826 10.561993 31 H 5.308385 7.946742 7.178691 5.762308 7.239539 32 H 3.430860 12.900934 12.710617 10.803814 12.621000 33 H 3.097604 9.750163 10.408115 7.771834 9.842221 34 H 11.337214 1.709189 6.098680 2.949910 3.856008 35 H 10.304953 4.237360 8.348922 4.470258 6.221314 36 H 12.842438 4.627665 1.010025 4.603201 2.440765 37 H 11.694384 5.471428 1.007626 4.670156 3.204425 38 H 6.117549 6.822823 8.939952 5.347336 7.634530 39 H 6.933158 5.692466 7.440257 4.144318 6.236469 40 H 9.625748 2.628475 5.884877 2.080994 3.951508 41 H 7.045805 5.619510 8.221879 4.305482 6.675241 42 H 9.464819 3.267051 6.079790 2.665324 4.327275 43 H 8.745169 5.140020 8.372889 4.543049 6.574570 44 H 7.709880 4.366136 4.554864 2.076917 3.850299 45 H 9.216259 5.110758 2.707996 3.350340 3.406529 21 22 23 24 25 21 C 0.000000 22 C 3.458227 0.000000 23 C 1.524655 2.340092 0.000000 24 C 3.338860 1.551957 2.409254 0.000000 25 C 2.548455 2.390795 1.533759 1.547530 0.000000 26 C 5.595734 2.475694 4.752126 3.151058 4.570553 27 C 6.607299 4.168527 6.130064 5.066466 6.367550 28 C 4.369380 2.479056 3.951338 3.616239 4.543986 29 C 5.612778 3.725982 5.303641 4.780773 5.844833 30 H 6.419229 8.498986 7.178580 9.271540 8.679152 31 H 4.320236 6.009881 5.354395 6.510508 6.518568 32 H 7.496543 10.543483 8.869129 10.700538 10.017311 33 H 4.055094 7.271733 5.413741 7.350327 6.546145 34 H 5.241261 2.476574 4.159316 1.917141 3.180722 35 H 4.407071 3.134778 3.159960 2.346566 1.905111 36 H 8.599190 6.032652 8.108430 6.797069 8.205583 37 H 8.196386 6.129507 7.909329 7.071090 8.313172 38 H 1.094039 4.358892 2.166407 4.031951 2.916649 39 H 1.095619 3.509303 2.172502 3.137550 2.723051 40 H 4.243651 1.096407 2.891300 2.180573 2.819503 41 H 2.150058 3.030989 1.095588 3.268623 2.168082 42 H 3.279924 2.165358 2.841182 1.101291 2.194907 43 H 2.600050 3.348861 2.198320 2.209697 1.101761 44 H 3.631496 2.628539 3.412493 3.750065 4.326588 45 H 5.997121 4.602384 5.886795 5.671504 6.608031 26 27 28 29 30 26 C 0.000000 27 C 2.323814 0.000000 28 C 2.430424 2.375721 0.000000 29 C 2.792863 1.430612 1.360273 0.000000 30 H 10.106773 9.833406 7.818347 8.409682 0.000000 31 H 6.984158 6.456478 4.739841 5.123530 4.669150 32 H 12.137882 11.950165 10.009759 10.602058 4.685030 33 H 9.136474 9.411672 7.230169 8.116684 4.097861 34 H 2.617670 4.910042 4.293297 5.150747 10.919468 35 H 4.870226 7.033786 5.601110 6.817392 10.245453 36 H 3.792966 2.030750 4.404245 3.313845 11.611471 37 H 4.374731 2.066288 3.969639 2.629919 10.342834 38 H 6.579677 7.688459 5.459740 6.706617 6.539572 39 H 5.309785 6.244404 4.193402 5.332803 7.009408 40 H 2.699294 4.559813 3.151498 4.283559 9.000927 41 H 5.499733 6.888801 4.677664 6.028049 6.952112 42 H 3.236977 4.841503 3.492841 4.534486 9.232924 43 H 5.338092 7.071758 5.285447 6.543288 8.957962 44 H 3.383622 3.393981 1.082883 2.156270 6.770564 45 H 3.875735 2.213112 2.126046 1.082997 7.938428 31 32 33 34 35 31 H 0.000000 32 H 5.532048 0.000000 33 H 3.777502 3.510301 0.000000 34 H 8.086503 12.567457 9.247256 0.000000 35 H 8.329425 11.837766 8.339340 2.732984 0.000000 36 H 8.155611 13.686022 11.326091 6.240711 8.661965 37 H 6.993525 12.492454 10.407673 6.962346 9.080673 38 H 4.939896 7.237105 3.748140 5.923192 4.649967 39 H 4.144155 7.640923 4.363135 5.020027 4.619931 40 H 6.921189 11.355826 8.046734 2.440251 2.919212 41 H 5.890316 8.956292 5.499343 4.823568 3.343575 42 H 5.997713 10.290316 7.070431 2.493272 3.314270 43 H 6.665819 9.772429 6.340452 3.805346 2.463948 44 H 3.891074 9.019494 6.226022 4.828191 5.629804 45 H 4.674332 10.167172 7.970546 6.197384 7.723494 36 37 38 39 40 36 H 0.000000 37 H 1.734000 0.000000 38 H 9.672359 9.286278 0.000000 39 H 8.165797 7.811807 1.786191 0.000000 40 H 6.287021 6.519530 5.040547 4.460446 0.000000 41 H 8.868487 8.634757 2.424214 3.064006 3.254927 42 H 6.542073 6.750935 4.023426 2.727174 3.051961 43 H 8.877530 8.980889 2.665694 2.567952 3.882667 44 H 5.402136 4.755843 4.711986 3.597980 3.375965 45 H 3.706095 2.505906 7.075149 5.735074 5.189847 41 42 43 44 45 41 H 0.000000 42 H 3.868745 0.000000 43 H 2.819308 2.444561 0.000000 44 H 4.068754 3.641150 5.025507 0.000000 45 H 6.565693 5.362075 7.262006 2.508546 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.400096 1.603209 0.528762 2 15 0 1.588708 -0.349070 -0.628465 3 15 0 5.359145 -0.411738 -0.041818 4 8 0 2.422217 0.306122 0.623531 5 8 0 4.671319 1.021665 -0.329111 6 8 0 0.386567 -0.971392 0.203972 7 8 0 3.872662 1.728097 2.012725 8 8 0 1.008033 0.925569 -1.402963 9 8 0 6.751979 -0.370689 -0.809143 10 8 0 4.509828 -1.409118 -0.957470 11 8 0 -5.063285 -2.542689 -0.490187 12 8 0 -3.315884 -3.869601 0.962668 13 8 0 -2.176605 -0.919521 0.913971 14 8 0 2.754448 2.746447 -0.141620 15 8 0 2.426192 -1.312874 -1.386586 16 8 0 5.463057 -0.607700 1.425603 17 8 0 -6.097270 -0.185893 0.065588 18 7 0 -5.192464 4.253809 -0.535081 19 7 0 -3.918437 0.487382 0.278556 20 7 0 -5.664245 2.038497 -0.228892 21 6 0 -0.450130 -2.006307 -0.364622 22 6 0 -3.564468 -0.893041 0.645762 23 6 0 -1.626998 -2.203943 0.584323 24 6 0 -3.787516 -1.964510 -0.454590 25 6 0 -2.756399 -3.038493 -0.032442 26 6 0 -5.299641 0.758741 0.021381 27 6 0 -4.755912 3.003628 -0.233468 28 6 0 -2.994553 1.489457 0.265481 29 6 0 -3.366274 2.774221 0.017394 30 1 0 4.552267 1.043369 2.258734 31 1 0 1.503485 1.754119 -1.205471 32 1 0 6.675357 -0.132758 -1.748599 33 1 0 3.531088 -1.414042 -0.857479 34 1 0 -5.686392 -1.817442 -0.235339 35 1 0 -4.258319 -3.949493 0.704960 36 1 0 -6.190493 4.391817 -0.606097 37 1 0 -4.605192 5.058804 -0.385398 38 1 0 0.126880 -2.931004 -0.459043 39 1 0 -0.794630 -1.691182 -1.355781 40 1 0 -4.146536 -1.153772 1.537571 41 1 0 -1.271060 -2.678613 1.505360 42 1 0 -3.515648 -1.521911 -1.425690 43 1 0 -2.407779 -3.634415 -0.891056 44 1 0 -1.971176 1.188571 0.452040 45 1 0 -2.629786 3.568196 0.008847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2578870 0.0639590 0.0544332 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3791.5809664985 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.26672195 A.U. after 12 cycles Convg = 0.7759D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.278938556 RMS 0.037878456 Step number 48 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.90D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00081 0.00403 0.00604 0.00684 0.00836 Eigenvalues --- 0.01168 0.01199 0.01729 0.01818 0.02230 Eigenvalues --- 0.02317 0.02544 0.02578 0.02645 0.02860 Eigenvalues --- 0.02893 0.03235 0.03384 0.03634 0.03838 Eigenvalues --- 0.04333 0.04553 0.04821 0.05166 0.05362 Eigenvalues --- 0.05380 0.05563 0.05720 0.05891 0.06010 Eigenvalues --- 0.06250 0.06463 0.06647 0.07008 0.07324 Eigenvalues --- 0.07699 0.07858 0.09058 0.11336 0.11713 Eigenvalues --- 0.12115 0.13140 0.13798 0.14121 0.14485 Eigenvalues --- 0.14786 0.15012 0.15611 0.15838 0.15959 Eigenvalues --- 0.15995 0.16008 0.16075 0.16130 0.16259 Eigenvalues --- 0.16601 0.16776 0.17103 0.17334 0.17562 Eigenvalues --- 0.17945 0.18595 0.18888 0.19499 0.20298 Eigenvalues --- 0.21366 0.21894 0.22358 0.22468 0.22568 Eigenvalues --- 0.22752 0.23511 0.24243 0.24730 0.24923 Eigenvalues --- 0.25018 0.26054 0.27305 0.28508 0.29727 Eigenvalues --- 0.30100 0.33772 0.33955 0.34249 0.34301 Eigenvalues --- 0.34377 0.34582 0.36958 0.37631 0.39751 Eigenvalues --- 0.40502 0.42125 0.45091 0.45636 0.48221 Eigenvalues --- 0.48449 0.49307 0.50497 0.51513 0.52981 Eigenvalues --- 0.53106 0.54948 0.56743 0.58799 0.61064 Eigenvalues --- 0.61469 0.61751 0.66187 0.67932 0.70966 Eigenvalues --- 0.73797 0.76852 0.77501 0.77927 0.80219 Eigenvalues --- 0.86904 0.89809 0.92293 0.95075 0.96088 Eigenvalues --- 0.97796 0.99693 0.99774 1.00256 1.02483 Eigenvalues --- 1.09181 1.23843 7.09056 7.786011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.940 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.28894 -2.28894 Cosine: 0.940 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.16152747 RMS(Int)= 0.00564671 Iteration 2 RMS(Cart)= 0.01245955 RMS(Int)= 0.00014689 Iteration 3 RMS(Cart)= 0.00008476 RMS(Int)= 0.00014428 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014428 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07490 0.05474 0.00447 0.00087 0.00534 3.08023 R2 3.09947 0.05403 -0.00281 0.00185 -0.00096 3.09851 R3 2.95249 0.00699 0.01080 0.00773 0.01854 2.97102 R4 2.78583 0.00324 -0.00232 0.00538 0.00306 2.78890 R5 3.10025 0.04955 -0.01372 0.01401 0.00029 3.10054 R6 3.00305 -0.00377 -0.00502 0.00834 0.00332 3.00637 R7 3.02459 -0.00811 0.00489 -0.01383 -0.00894 3.01565 R8 2.80613 -0.03088 0.00616 -0.00138 0.00478 2.81091 R9 3.05311 0.08099 0.00368 0.03179 0.03547 3.08859 R10 3.00607 0.00438 0.00832 -0.00601 0.00231 3.00838 R11 3.02033 -0.07192 0.00001 -0.00892 -0.00891 3.01142 R12 2.80452 0.00229 -0.00058 0.00003 -0.00054 2.80398 R13 2.73483 0.00452 -0.00118 0.00533 0.00415 2.73898 R14 1.88143 -0.00294 -0.00467 0.00157 -0.00310 1.87833 R15 1.86209 0.00590 -0.00281 0.01143 0.00863 1.87072 R16 1.83708 -0.00075 0.00013 0.00035 0.00048 1.83756 R17 1.85920 0.00389 0.00720 0.00425 0.01145 1.87065 R18 2.64774 -0.00071 0.00135 0.00138 0.00273 2.65047 R19 1.86996 -0.00061 -0.00227 0.00038 -0.00189 1.86807 R20 2.66847 -0.00170 -0.00001 0.00333 0.00332 2.67179 R21 1.85249 -0.00160 -0.00091 -0.00054 -0.00145 1.85104 R22 2.67167 0.00006 0.00344 -0.00253 0.00090 2.67258 R23 2.71258 0.00135 -0.00610 0.01183 0.00570 2.71828 R24 2.33784 0.00119 -0.00051 0.00170 0.00118 2.33903 R25 2.56648 -0.00031 0.00079 -0.00229 -0.00150 2.56498 R26 1.90867 0.00028 0.00057 -0.00065 -0.00007 1.90860 R27 1.90414 0.00026 0.00058 -0.00083 -0.00024 1.90389 R28 2.78098 0.00425 -0.00134 0.00591 0.00456 2.78555 R29 2.70403 -0.00144 -0.00039 -0.00594 -0.00635 2.69767 R30 2.57578 -0.00067 0.00097 -0.00170 -0.00072 2.57506 R31 2.55871 0.00009 0.00075 -0.00002 0.00069 2.55940 R32 2.50456 0.00008 -0.00072 0.00018 -0.00055 2.50401 R33 2.88118 0.00078 0.00346 -0.00507 -0.00161 2.87957 R34 2.06743 -0.00007 -0.00028 0.00159 0.00131 2.06874 R35 2.07042 0.00003 -0.00013 -0.00000 -0.00014 2.07028 R36 2.93277 0.00049 0.00414 -0.00807 -0.00392 2.92885 R37 2.07191 0.00082 -0.00045 -0.00046 -0.00091 2.07100 R38 2.89839 -0.00031 -0.00385 -0.00188 -0.00573 2.89265 R39 2.07036 -0.00032 0.00031 -0.00014 0.00016 2.07052 R40 2.92441 -0.00209 0.00282 -0.00657 -0.00373 2.92068 R41 2.08114 0.00055 -0.00180 0.00274 0.00093 2.08207 R42 2.08203 0.00001 0.00060 -0.00154 -0.00094 2.08108 R43 2.70347 -0.00012 0.00119 0.00115 0.00237 2.70584 R44 2.57054 0.00051 0.00004 0.00072 0.00079 2.57134 R45 2.04635 -0.00102 0.00233 -0.00004 0.00229 2.04864 R46 2.04657 0.00013 0.00051 -0.00128 -0.00076 2.04580 A1 1.78607 0.27894 0.01021 0.00478 0.01493 1.80100 A2 1.76213 -0.00838 -0.02413 0.02637 0.00216 1.76430 A3 1.96218 -0.11289 0.00127 0.01073 0.01205 1.97422 A4 1.86576 -0.13859 0.00021 0.01025 0.01037 1.87612 A5 1.95688 0.00776 0.00225 -0.02598 -0.02385 1.93303 A6 2.09716 0.01577 0.00878 -0.01799 -0.00934 2.08782 A7 1.71224 -0.02220 0.00498 -0.00206 0.00304 1.71528 A8 1.80859 -0.02526 0.00228 0.02036 0.02252 1.83111 A9 1.94152 0.09200 -0.00391 0.00737 0.00327 1.94478 A10 1.86596 0.00479 0.00715 -0.02831 -0.02126 1.84471 A11 2.02628 -0.02380 -0.00133 -0.01217 -0.01356 2.01272 A12 2.06514 -0.02409 -0.00674 0.01561 0.00851 2.07365 A13 1.83806 -0.04244 0.01059 -0.02204 -0.01144 1.82662 A14 1.79829 0.12417 -0.02434 0.02787 0.00322 1.80151 A15 1.89946 -0.03149 -0.00765 0.02614 0.01831 1.91778 A16 1.77730 -0.05081 0.00319 -0.03074 -0.02760 1.74970 A17 2.00320 0.00477 -0.00607 -0.00479 -0.01084 1.99236 A18 2.11913 0.00064 0.02239 0.00129 0.02326 2.14239 A19 2.18858 0.07621 -0.00551 -0.00313 -0.00865 2.17994 A20 2.15499 0.17596 -0.00924 -0.03011 -0.03935 2.11564 A21 2.10783 0.00046 0.00585 -0.01745 -0.01160 2.09623 A22 1.96728 -0.00928 0.00341 -0.04730 -0.04388 1.92340 A23 1.97168 0.00062 -0.00624 0.02646 0.02022 1.99190 A24 1.98609 -0.00187 -0.00846 0.01267 0.00421 1.99030 A25 2.06409 0.01164 0.02232 -0.01043 0.01189 2.07599 A26 1.83835 0.00021 -0.00032 0.00585 0.00553 1.84388 A27 1.81689 0.00067 0.00346 -0.00705 -0.00358 1.81330 A28 1.92736 0.00105 0.00618 -0.00536 -0.00029 1.92707 A29 2.04768 0.00004 -0.00195 0.00407 0.00200 2.04968 A30 2.11189 0.00014 -0.00078 0.00486 0.00396 2.11585 A31 2.06825 -0.00022 -0.00165 0.00258 0.00081 2.06906 A32 2.04306 0.00142 -0.00258 -0.00138 -0.00411 2.03895 A33 2.12818 -0.00073 0.00143 0.00368 0.00497 2.13316 A34 2.10961 -0.00073 0.00135 -0.00016 0.00088 2.11050 A35 2.09944 0.00040 -0.00064 -0.00027 -0.00111 2.09833 A36 1.86965 0.00309 -0.00516 -0.00479 -0.00997 1.85969 A37 1.91071 -0.00225 0.00600 -0.00617 -0.00015 1.91057 A38 1.90873 0.00006 -0.00399 0.00232 -0.00169 1.90704 A39 1.92971 -0.00056 0.00424 0.00030 0.00453 1.93425 A40 1.93653 -0.00054 -0.00020 0.00270 0.00245 1.93897 A41 1.90801 0.00021 -0.00089 0.00532 0.00441 1.91242 A42 1.87656 0.00077 -0.00154 0.00856 0.00725 1.88381 A43 1.83657 -0.00094 0.00788 -0.01105 -0.00370 1.83287 A44 1.94163 -0.00071 -0.00717 0.01106 0.00401 1.94564 A45 2.02209 0.00044 -0.00084 -0.00238 -0.00299 2.01909 A46 1.87374 -0.00007 0.00266 -0.00629 -0.00376 1.86998 A47 1.91370 0.00046 -0.00154 0.00125 -0.00023 1.91347 A48 1.89916 0.00181 -0.00197 0.00294 0.00115 1.90030 A49 1.87264 -0.00168 0.00488 -0.01088 -0.00650 1.86614 A50 1.89548 0.00028 -0.00394 0.00793 0.00410 1.89958 A51 1.96995 -0.00100 -0.00556 0.01395 0.00865 1.97860 A52 1.90564 0.00056 -0.00047 -0.00686 -0.00743 1.89821 A53 1.91936 0.00007 0.00703 -0.00696 0.00011 1.91947 A54 2.01947 0.00082 -0.00098 -0.00960 -0.01036 2.00911 A55 1.90417 -0.00141 0.00055 0.00191 0.00259 1.90677 A56 1.94789 0.00043 -0.00634 0.00897 0.00252 1.95040 A57 1.76192 0.00033 0.00508 -0.01035 -0.00583 1.75610 A58 1.88836 0.00036 -0.00003 0.00553 0.00555 1.89390 A59 1.93367 -0.00062 0.00316 0.00195 0.00521 1.93888 A60 1.90564 -0.00034 -0.00129 -0.00522 -0.00647 1.89917 A61 1.91421 -0.00096 0.00551 -0.01125 -0.00567 1.90854 A62 1.93500 0.00093 -0.00214 0.00473 0.00249 1.93750 A63 1.79539 0.00134 -0.00036 -0.00258 -0.00345 1.79194 A64 1.95486 -0.00041 -0.00184 0.00520 0.00355 1.95841 A65 1.95370 -0.00059 0.00043 0.00796 0.00856 1.96226 A66 2.06135 0.00109 -0.00104 0.00120 0.00022 2.06158 A67 2.15878 -0.00169 0.00122 -0.00288 -0.00160 2.15718 A68 2.06279 0.00061 -0.00027 0.00200 0.00155 2.06434 A69 2.03845 0.00025 0.00023 0.00050 0.00076 2.03922 A70 2.09299 0.00073 -0.00127 0.00168 0.00044 2.09343 A71 2.15118 -0.00096 0.00093 -0.00203 -0.00117 2.15001 A72 2.10702 0.00073 -0.00128 0.00012 -0.00128 2.10573 A73 2.02043 -0.00033 -0.00139 0.00228 0.00083 2.02126 A74 2.15568 -0.00040 0.00266 -0.00216 0.00045 2.15613 A75 2.03631 -0.00004 -0.00004 0.00020 0.00009 2.03639 A76 2.14316 -0.00082 -0.00271 -0.00241 -0.00516 2.13801 A77 2.10370 0.00086 0.00274 0.00232 0.00503 2.10872 D1 -1.22394 -0.17599 -0.02738 -0.04055 -0.06799 -1.29193 D2 3.13572 -0.10614 -0.02337 -0.06081 -0.08411 3.05161 D3 0.87882 -0.05336 -0.01799 -0.06324 -0.08124 0.79758 D4 -0.77961 -0.09612 -0.01101 0.05740 0.04629 -0.73332 D5 1.06446 -0.04342 -0.03338 0.09116 0.05780 1.12226 D6 -2.88604 -0.13393 -0.01965 0.05463 0.03507 -2.85097 D7 1.31875 0.13368 0.07543 -0.14274 -0.06724 1.25151 D8 -0.54236 -0.12535 0.07338 -0.16082 -0.08744 -0.62980 D9 -2.79691 -0.01201 0.06250 -0.11792 -0.05550 -2.85241 D10 -2.66110 0.01156 0.01322 0.01039 0.02358 -2.63752 D11 -0.74673 0.00376 0.02280 -0.01530 0.00746 -0.73927 D12 1.49025 0.01315 0.01361 0.02248 0.03617 1.52641 D13 -2.81998 -0.03951 0.05524 -0.15058 -0.09534 -2.91531 D14 1.59611 -0.00555 0.04935 -0.16484 -0.11533 1.48078 D15 -0.75167 0.04596 0.05317 -0.14832 -0.09532 -0.84699 D16 0.36416 0.03827 0.03686 -0.05267 -0.01559 0.34857 D17 2.16221 0.00624 0.04536 -0.05647 -0.01117 2.15104 D18 -1.79394 -0.04604 0.04455 -0.08893 -0.04454 -1.83848 D19 -2.87502 0.04908 0.04018 0.00954 0.04972 -2.82530 D20 1.55191 0.07402 0.04166 0.04016 0.08210 1.63401 D21 -0.71895 0.01224 0.03501 0.00531 0.04004 -0.67891 D22 -0.92789 -0.05798 -0.00679 -0.00782 -0.01472 -0.94261 D23 0.94371 0.04541 -0.02871 0.00478 -0.02390 0.91981 D24 -3.01647 0.00760 -0.00110 -0.02243 -0.02344 -3.03991 D25 -0.93751 -0.03311 0.01585 -0.18387 -0.16804 -1.10556 D26 -2.83981 -0.00900 0.01079 -0.15895 -0.14819 -2.98799 D27 1.19146 0.03241 -0.00028 -0.12384 -0.12406 1.06741 D28 -2.97724 -0.00093 -0.04156 -0.02105 -0.06263 -3.03988 D29 1.21292 -0.00081 -0.04701 -0.01516 -0.06217 1.15074 D30 -0.87716 0.00026 -0.04716 -0.01932 -0.06644 -0.94360 D31 0.60893 0.00222 0.01740 -0.03935 -0.02174 0.58719 D32 2.58018 0.00217 0.02356 -0.05660 -0.03325 2.54693 D33 -1.56036 0.00069 0.02370 -0.04683 -0.02313 -1.58349 D34 2.58537 -0.00028 -0.01383 0.04602 0.03196 2.61733 D35 0.63033 -0.00118 -0.01559 0.05766 0.04229 0.67262 D36 -1.53600 -0.00040 -0.01853 0.05217 0.03365 -1.50234 D37 -2.60723 -0.00006 0.05193 -0.04359 0.00842 -2.59880 D38 -0.44215 0.00035 0.05454 -0.04800 0.00671 -0.43544 D39 1.62897 -0.00003 0.05367 -0.04727 0.00633 1.63531 D40 2.20369 -0.00108 -0.05468 0.03297 -0.02177 2.18192 D41 0.06709 0.00008 -0.04975 0.02094 -0.02897 0.03812 D42 -2.00692 0.00078 -0.05866 0.03096 -0.02770 -2.03461 D43 0.14781 -0.00010 0.00750 -0.01613 -0.00865 0.13916 D44 -3.02858 0.00049 0.00369 -0.01156 -0.00789 -3.03647 D45 2.93283 -0.00025 -0.00686 0.02010 0.01326 2.94609 D46 -0.24356 0.00034 -0.01067 0.02467 0.01402 -0.22954 D47 -3.09404 0.00211 -0.01275 0.10488 0.09194 -3.00210 D48 1.14141 0.00248 -0.02112 0.11424 0.09332 1.23473 D49 -1.00332 0.00164 -0.02060 0.11915 0.09856 -0.90476 D50 -0.02508 0.00147 -0.00965 0.13819 0.12834 0.10326 D51 -2.07282 0.00185 -0.01801 0.14756 0.12972 -1.94310 D52 2.06564 0.00101 -0.01750 0.15246 0.13496 2.20060 D53 -0.05348 -0.00003 0.01653 -0.03699 -0.02054 -0.07401 D54 3.06442 0.00016 0.01207 -0.02268 -0.01072 3.05370 D55 -3.12326 0.00060 0.01346 -0.07009 -0.05662 3.10331 D56 -0.00536 0.00080 0.00900 -0.05578 -0.04680 -0.05216 D57 -3.05735 -0.00043 -0.00604 -0.00507 -0.01122 -3.06858 D58 0.09499 -0.00033 -0.00456 -0.02911 -0.03377 0.06122 D59 0.00887 -0.00100 -0.00299 0.02945 0.02645 0.03532 D60 -3.12196 -0.00090 -0.00152 0.00541 0.00390 -3.11806 D61 3.11738 0.00012 -0.01318 0.05503 0.04178 -3.12402 D62 0.00091 -0.00013 -0.00843 0.03979 0.03135 0.03226 D63 3.10562 0.00032 -0.00181 0.00570 0.00390 3.10952 D64 0.00009 -0.00033 0.00218 0.00088 0.00308 0.00317 D65 0.84015 0.00289 -0.07972 0.22463 0.14508 0.98523 D66 2.91681 0.00137 -0.07842 0.22167 0.14311 3.05992 D67 -1.22603 0.00118 -0.07354 0.21731 0.14375 -1.08228 D68 2.92098 0.00172 -0.07318 0.21446 0.14144 3.06241 D69 -1.28555 0.00020 -0.07187 0.21150 0.13947 -1.14608 D70 0.85479 0.00002 -0.06700 0.20714 0.14011 0.99490 D71 -1.24212 0.00124 -0.07157 0.22322 0.15182 -1.09031 D72 0.83453 -0.00028 -0.07027 0.22026 0.14985 0.98438 D73 2.97488 -0.00046 -0.06539 0.21590 0.15049 3.12537 D74 2.67638 -0.00149 -0.03382 0.04629 0.01238 2.68876 D75 0.62413 -0.00039 -0.03729 0.05517 0.01775 0.64187 D76 -1.40692 0.00000 -0.04314 0.05568 0.01253 -1.39440 D77 -1.53694 -0.00094 -0.03074 0.04789 0.01714 -1.51980 D78 2.69400 0.00016 -0.03420 0.05678 0.02250 2.71650 D79 0.66295 0.00056 -0.04005 0.05729 0.01728 0.68023 D80 0.58662 -0.00036 -0.02904 0.03884 0.00986 0.59648 D81 -1.46563 0.00074 -0.03250 0.04773 0.01522 -1.45041 D82 2.78651 0.00114 -0.03835 0.04824 0.01000 2.79651 D83 -1.69913 0.00068 0.01835 0.03146 0.04984 -1.64930 D84 0.33303 0.00011 0.02391 0.01508 0.03895 0.37199 D85 2.43400 0.00000 0.02328 0.02560 0.04885 2.48285 D86 2.49207 0.00015 0.02087 0.02667 0.04757 2.53964 D87 -1.75895 -0.00042 0.02644 0.01028 0.03668 -1.72227 D88 0.34201 -0.00052 0.02580 0.02081 0.04658 0.38859 D89 0.35941 0.00007 0.02020 0.03087 0.05105 0.41046 D90 2.39158 -0.00049 0.02577 0.01449 0.04017 2.43174 D91 -1.79065 -0.00060 0.02513 0.02501 0.05006 -1.74058 D92 -0.67272 -0.00094 0.00668 -0.03943 -0.03274 -0.70546 D93 -2.69876 -0.00083 0.00599 -0.02731 -0.02122 -2.71998 D94 1.48267 -0.00085 0.00818 -0.03593 -0.02768 1.45499 D95 1.46207 -0.00046 0.00849 -0.05512 -0.04655 1.41551 D96 -0.56397 -0.00034 0.00779 -0.04299 -0.03503 -0.59901 D97 -2.66573 -0.00036 0.00999 -0.05161 -0.04149 -2.70722 D98 -2.82385 -0.00011 0.01219 -0.05331 -0.04120 -2.86505 D99 1.43329 0.00000 0.01149 -0.04118 -0.02968 1.40362 D100 -0.66846 -0.00002 0.01368 -0.04980 -0.03613 -0.70460 D101 -3.10128 -0.00052 0.00799 -0.03254 -0.02450 -3.12578 D102 0.03380 -0.00040 0.00612 -0.01224 -0.00616 0.02764 D103 0.00317 0.00013 0.00391 -0.02760 -0.02364 -0.02047 D104 3.13826 0.00025 0.00204 -0.00731 -0.00531 3.13295 D105 -0.00755 0.00053 -0.00326 0.01104 0.00778 0.00022 D106 3.14039 0.00042 -0.00142 -0.00874 -0.01019 3.13020 D107 3.12242 0.00042 -0.00488 0.03704 0.03213 -3.12863 D108 -0.01282 0.00031 -0.00304 0.01726 0.01417 0.00134 Item Value Threshold Converged? Maximum Force 0.278939 0.002500 NO RMS Force 0.037878 0.001667 NO Maximum Displacement 0.782222 0.010000 NO RMS Displacement 0.163986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899868 0.000000 3 P 2.852661 3.836532 0.000000 4 O 1.629989 1.640733 3.057480 0.000000 5 O 1.639660 3.440515 1.634410 2.562223 0.000000 6 O 3.975516 1.590904 5.007128 2.444302 4.799873 7 O 1.572198 4.070587 3.337998 2.472701 2.590392 8 O 3.165932 1.595812 4.809405 2.566404 3.904809 9 O 4.096165 5.241315 1.591964 4.590193 2.553905 10 O 3.572474 3.252931 1.593573 3.204931 2.530211 11 O 9.548662 7.081276 10.699358 8.149661 10.490090 12 O 8.630586 6.224780 9.319278 7.060101 9.452796 13 O 6.198536 4.189546 7.666863 4.845216 7.336594 14 O 1.475820 3.318495 4.075892 2.592997 2.565447 15 O 3.640653 1.487467 3.422277 2.586072 3.494091 16 O 3.130615 4.324354 1.483802 3.167277 2.553888 17 O 9.846742 7.909785 11.608737 8.707130 11.078880 18 N 9.389354 8.470384 11.873856 8.948081 10.778896 19 N 7.589354 5.821713 9.489593 6.530046 8.859626 20 N 9.363724 7.892908 11.537962 8.546196 10.709153 21 C 5.349434 2.635326 6.091461 3.834056 6.016535 22 C 7.498567 5.443125 9.038044 6.205602 8.655956 23 C 6.295308 3.901027 7.226381 4.760238 7.170961 24 C 8.153450 5.695010 9.350262 6.766829 9.096566 25 C 7.738818 5.166399 8.530204 6.207832 8.529420 26 C 8.959294 7.216635 10.909492 7.946992 10.246259 27 C 8.604262 7.435806 10.955936 7.980741 9.983071 28 C 6.627536 5.193425 8.773758 5.778172 7.961913 29 C 7.174378 6.104796 9.551273 6.588468 8.556129 30 H 2.130519 4.332192 2.844521 2.731305 2.599622 31 H 2.616769 2.195022 4.664171 2.550921 3.479536 32 H 4.355974 5.342702 2.177370 4.913343 2.721418 33 H 3.444638 2.401900 2.246399 2.676034 2.833763 34 H 9.832919 7.529782 11.205222 8.510273 10.885980 35 H 9.448574 7.001774 10.223593 7.904509 10.299971 36 H 10.374587 9.389329 12.839728 9.892098 11.770100 37 H 9.106624 8.479633 11.701186 8.837761 10.509322 38 H 5.702338 2.936772 5.911859 4.156250 6.102802 39 H 5.621247 2.845910 6.533665 4.272568 6.269429 40 H 8.181425 6.269607 9.698436 6.871040 9.388393 41 H 6.321507 4.172121 7.051486 4.739380 7.174415 42 H 7.927019 5.398093 9.161026 6.631450 8.802941 43 H 7.968436 5.212045 8.476507 6.431716 8.569261 44 H 5.588884 4.150922 7.693203 4.695372 6.908941 45 H 6.692630 5.998547 9.222695 6.343671 8.088291 6 7 8 9 10 6 O 0.000000 7 O 4.761359 0.000000 8 O 2.539897 4.528958 0.000000 9 O 6.514816 4.517492 6.050909 0.000000 10 O 4.445999 4.457521 4.354554 2.444732 0.000000 11 O 5.761707 10.236044 7.132630 12.142836 9.846444 12 O 4.733341 9.096249 6.855422 10.779903 8.520327 13 O 2.731857 6.714615 4.402019 9.208253 7.171717 14 O 4.419477 2.635085 2.814661 5.105413 4.581293 15 O 2.601473 4.840825 2.654637 4.607627 2.286197 16 O 5.120732 2.917821 5.467591 2.582468 2.701751 17 O 6.656531 10.399087 7.576072 13.110946 11.034584 18 N 7.857295 9.966360 7.413352 13.228056 11.662024 19 N 4.677386 8.179527 5.414093 10.987041 9.027102 20 N 6.934094 9.939037 7.163829 12.991444 11.143419 21 C 1.449405 6.202541 3.338618 7.515653 5.232562 22 C 4.057459 8.042445 5.435432 10.561895 8.474951 23 C 2.383522 6.886956 4.509593 8.723779 6.520429 24 C 4.392938 8.879093 5.752093 10.800459 8.537707 25 C 3.777219 8.401618 5.643513 9.967701 7.655095 26 C 6.087324 9.533091 6.718497 12.397916 10.425423 27 C 6.681088 9.194031 6.526882 12.364534 10.672852 28 C 4.317745 7.258366 4.535566 10.235026 8.441862 29 C 5.456750 7.797033 5.175884 10.952209 9.318999 30 H 5.003181 0.993967 5.070563 3.989607 4.111825 31 H 3.253931 4.007856 0.989943 5.832316 4.505087 32 H 6.742132 5.032401 5.972572 0.972397 2.592322 33 H 3.516172 4.435768 3.650427 3.381878 0.989905 34 H 6.208281 10.470388 7.442038 12.677733 10.444515 35 H 5.533103 9.952084 7.492964 11.678113 9.389765 36 H 8.701939 10.924073 8.367968 14.208615 12.602034 37 H 8.014737 9.654397 7.333226 13.007617 11.594270 38 H 2.087299 6.561168 3.925326 7.247822 4.865538 39 H 2.085382 6.660448 3.044812 7.881056 5.598672 40 H 4.792534 8.555783 6.382611 11.252998 9.206132 41 H 2.625567 6.700845 5.059340 8.568664 6.450821 42 H 4.328016 8.819480 5.234215 10.548334 8.279653 43 H 4.027536 8.760224 5.738728 9.822349 7.428855 44 H 3.320930 6.250611 3.583183 9.163082 7.388268 45 H 5.603588 7.324562 4.905123 10.559778 9.108473 11 12 13 14 15 11 O 0.000000 12 O 2.641244 0.000000 13 O 3.592570 3.124043 0.000000 14 O 9.547941 9.033153 6.321717 0.000000 15 O 7.689144 6.670006 5.225501 4.235000 0.000000 16 O 10.768334 9.151236 7.580994 4.571714 4.189163 17 O 2.688681 4.658653 4.070532 9.571433 8.897410 18 N 6.777080 8.428710 6.169259 8.514743 9.746298 19 N 3.310046 4.410806 2.335988 7.287104 6.957974 20 N 4.634790 6.425374 4.714790 8.785089 9.072299 21 C 4.629101 3.680671 2.410319 5.690791 3.142231 22 C 2.492896 2.959677 1.414267 7.472273 6.422367 23 C 3.617395 2.395420 1.438452 6.644777 4.577246 24 C 1.402566 2.415759 2.353315 8.160270 6.371849 25 C 2.405262 1.413850 2.386222 8.013393 5.627090 26 C 3.364130 5.079018 3.653746 8.570101 8.317842 27 C 5.537352 7.081835 4.842025 7.881906 8.696322 28 C 4.537654 5.373943 2.646251 6.158303 6.466387 29 C 5.549643 6.670369 4.000109 6.461594 7.415503 30 H 10.577357 9.217535 7.096844 3.435966 4.860754 31 H 7.951930 7.691399 5.060454 1.921179 3.243709 32 H 12.271800 11.068510 9.455025 5.135533 4.613447 33 H 8.856771 7.570911 6.230656 4.383127 1.360793 34 H 0.988541 3.338885 3.790104 9.735970 8.278704 35 H 2.033238 0.979526 3.660959 9.757684 7.460540 36 H 7.026399 8.844639 6.831136 9.519937 10.646740 37 H 7.586358 9.080490 6.590651 8.134742 9.792909 38 H 5.113438 3.840734 3.366458 6.215828 2.913047 39 H 4.445239 4.134161 2.700474 5.702013 3.343458 40 H 2.612739 2.832818 2.082344 8.240291 7.251733 41 H 4.308505 2.428718 2.070612 6.883204 4.781434 42 H 2.079994 3.359344 2.755341 7.794127 6.030096 43 H 2.893781 2.080446 3.278529 8.265749 5.394072 44 H 4.866732 5.222817 2.198968 5.214493 5.471914 45 H 6.530156 7.494106 4.625378 5.820708 7.347532 16 17 18 19 20 16 O 0.000000 17 O 11.610264 0.000000 18 N 12.053395 4.569775 0.000000 19 N 9.528489 2.288125 4.057438 0.000000 20 N 11.628024 2.285092 2.285201 2.388339 0.000000 21 C 6.291551 5.979245 7.858297 4.315595 6.619929 22 C 8.991925 2.686875 5.526747 1.474048 3.708838 23 C 7.176575 4.947306 7.470316 3.555042 5.926012 24 C 9.451207 3.032669 6.378966 2.560346 4.459367 25 C 8.552397 4.424196 7.710033 3.723892 5.872469 26 C 10.952877 1.237759 3.540073 1.427546 1.354377 27 C 11.095542 3.472531 1.357328 2.700333 1.325065 28 C 8.877530 3.529733 3.622321 1.362662 2.770216 29 C 9.708781 4.026366 2.415129 2.366176 2.425508 30 H 2.089229 10.932149 10.804347 8.758159 10.639155 31 H 5.329249 8.161842 7.500154 5.935328 7.521464 32 H 3.427680 13.250087 13.232206 11.125434 13.065843 33 H 3.087468 10.072851 10.865067 8.099672 10.247477 34 H 11.243203 1.757201 6.074201 2.925434 3.852649 35 H 10.096755 4.212602 8.320230 4.444086 6.194927 36 H 12.995437 4.629656 1.009986 4.602490 2.441987 37 H 11.897005 5.473979 1.007497 4.670039 3.206018 38 H 6.147162 6.806497 8.917193 5.318121 7.618491 39 H 6.929125 5.708645 7.331332 4.052259 6.186132 40 H 9.506923 2.550692 5.876853 2.079942 3.915197 41 H 6.799244 5.624765 8.236776 4.323596 6.685268 42 H 9.429444 3.398863 6.101088 2.672599 4.402882 43 H 8.630874 5.206205 8.409663 4.561730 6.630167 44 H 7.799007 4.364627 4.557634 2.078086 3.851746 45 H 9.430342 5.108909 2.704034 3.351200 3.404342 21 22 23 24 25 21 C 0.000000 22 C 3.450860 0.000000 23 C 1.523805 2.342733 0.000000 24 C 3.314843 1.549881 2.402027 0.000000 25 C 2.552501 2.381921 1.530726 1.545556 0.000000 26 C 5.614124 2.471796 4.764401 3.191269 4.588818 27 C 6.604153 4.170334 6.137463 5.065372 6.368714 28 C 4.321721 2.484272 3.944557 3.563950 4.513535 29 C 5.572950 3.730377 5.299906 4.738747 5.820827 30 H 6.402412 8.471775 7.097283 9.234464 8.600365 31 H 4.238562 6.102007 5.317302 6.572939 6.523291 32 H 7.669546 10.764270 8.975132 10.927351 10.162111 33 H 4.245044 7.515104 5.552694 7.549288 6.675293 34 H 5.221643 2.462953 4.155477 1.921533 3.175399 35 H 4.413429 3.108432 3.159160 2.352080 1.903570 36 H 8.613794 6.032556 8.119989 6.820359 8.221689 37 H 8.178682 6.132603 7.911260 7.059643 8.307856 38 H 1.094732 4.329206 2.169443 3.939629 2.861355 39 H 1.095546 3.450850 2.173452 3.124393 2.793976 40 H 4.243927 1.095926 2.899014 2.178218 2.801631 41 H 2.143912 3.047210 1.095674 3.274982 2.165561 42 H 3.234502 2.168055 2.822136 1.101784 2.197309 43 H 2.620257 3.352387 2.197781 2.213672 1.101262 44 H 3.546165 2.635445 3.394441 3.672160 4.277288 45 H 5.942159 4.610345 5.881783 5.615245 6.576287 26 27 28 29 30 26 C 0.000000 27 C 2.323141 0.000000 28 C 2.427755 2.377217 0.000000 29 C 2.790756 1.431869 1.360692 0.000000 30 H 10.138913 9.968902 7.935339 8.578377 0.000000 31 H 7.214066 6.738613 4.897511 5.344217 4.668318 32 H 12.514212 12.409462 10.340221 11.005241 4.654758 33 H 9.491783 9.832509 7.573261 8.506343 4.213390 34 H 2.620656 4.883586 4.243810 5.102450 10.879158 35 H 4.843814 7.005474 5.570548 6.786304 10.117685 36 H 3.794469 2.031205 4.405877 3.315659 11.751582 37 H 4.375918 2.067701 3.971880 2.632651 10.538669 38 H 6.560006 7.659766 5.404017 6.654550 6.611724 39 H 5.275755 6.129910 3.990116 5.136795 6.967662 40 H 2.651532 4.557308 3.196320 4.318456 8.945279 41 H 5.508718 6.905101 4.703045 6.051492 6.791291 42 H 3.323233 4.853305 3.405029 4.466077 9.227776 43 H 5.389903 7.099817 5.260018 6.528761 8.905889 44 H 3.381981 3.396836 1.084094 2.157934 6.901776 45 H 3.873146 2.210876 2.129078 1.082593 8.175114 31 32 33 34 35 31 H 0.000000 32 H 5.743789 0.000000 33 H 3.969799 3.519177 0.000000 34 H 8.188817 12.812350 9.457805 0.000000 35 H 8.337785 11.932240 8.427919 2.727089 0.000000 36 H 8.488289 14.218244 11.785898 6.234047 8.636641 37 H 7.287679 12.997841 10.853029 6.934931 9.053849 38 H 4.836448 7.402760 3.895271 5.838781 4.615923 39 H 4.005901 7.908151 4.623482 5.001099 4.686914 40 H 7.007261 11.525396 8.258463 2.420271 2.872869 41 H 5.794230 8.929559 5.532935 4.838869 3.354563 42 H 6.073694 10.580688 7.299517 2.508765 3.328784 43 H 6.684613 9.952202 6.460171 3.801537 2.450488 44 H 3.960778 9.289244 6.532646 4.772284 5.599995 45 H 4.882186 10.582010 8.369051 6.141660 7.694030 36 37 38 39 40 36 H 0.000000 37 H 1.734276 0.000000 38 H 9.657146 9.251269 0.000000 39 H 8.089037 7.659848 1.789485 0.000000 40 H 6.263524 6.530533 5.031478 4.416594 0.000000 41 H 8.877911 8.649860 2.469597 3.065407 3.283887 42 H 6.599491 6.739858 3.887814 2.686836 3.054554 43 H 8.932889 8.999269 2.575667 2.721411 3.867467 44 H 5.404873 4.758719 4.640015 3.317871 3.443109 45 H 3.703071 2.503388 7.017058 5.496534 5.241445 41 42 43 44 45 41 H 0.000000 42 H 3.857942 0.000000 43 H 2.800574 2.465447 0.000000 44 H 4.099653 3.501458 4.967829 0.000000 45 H 6.596610 5.262293 7.231526 2.514440 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.467420 1.632188 0.471076 2 15 0 1.663817 -0.319786 -0.689117 3 15 0 5.422444 -0.407121 0.075128 4 8 0 2.495720 0.327126 0.568438 5 8 0 4.793975 1.054226 -0.300089 6 8 0 0.442483 -0.924966 0.131294 7 8 0 3.850839 1.837025 1.981983 8 8 0 1.073540 0.934456 -1.479727 9 8 0 6.901869 -0.372103 -0.511751 10 8 0 4.724647 -1.383891 -0.972953 11 8 0 -5.032116 -2.614285 -0.478820 12 8 0 -3.199532 -3.824056 0.988921 13 8 0 -2.190186 -0.870430 0.858702 14 8 0 2.866233 2.746900 -0.286575 15 8 0 2.485980 -1.312709 -1.431215 16 8 0 5.355954 -0.623530 1.541557 17 8 0 -6.183710 -0.313368 0.301319 18 7 0 -5.531175 4.144379 -0.463885 19 7 0 -4.026436 0.448732 0.271476 20 7 0 -5.877044 1.922997 -0.054031 21 6 0 -0.464547 -1.862348 -0.500676 22 6 0 -3.584630 -0.912013 0.626435 23 6 0 -1.584082 -2.124464 0.499284 24 6 0 -3.776859 -1.988607 -0.471803 25 6 0 -2.698340 -3.014789 -0.056481 26 6 0 -5.434087 0.662512 0.168012 27 6 0 -5.013446 2.916339 -0.206565 28 6 0 -3.147277 1.473965 0.090303 29 6 0 -3.593982 2.735902 -0.153526 30 1 0 4.472131 1.120135 2.278691 31 1 0 1.540499 1.787048 -1.292577 32 1 0 6.948294 -0.141782 -1.455336 33 1 0 3.741831 -1.497735 -0.940948 34 1 0 -5.676700 -1.921975 -0.191708 35 1 0 -4.137273 -3.968603 0.745571 36 1 0 -6.533705 4.249345 -0.400732 37 1 0 -4.957158 4.971524 -0.426647 38 1 0 0.071944 -2.787258 -0.735530 39 1 0 -0.855733 -1.420464 -1.423678 40 1 0 -4.133186 -1.204606 1.528949 41 1 0 -1.154117 -2.580093 1.398191 42 1 0 -3.539884 -1.537865 -1.448840 43 1 0 -2.356026 -3.630456 -0.902976 44 1 0 -2.097419 1.214269 0.165242 45 1 0 -2.898191 3.554402 -0.287471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2626557 0.0615142 0.0528656 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3768.7775982943 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.28971049 A.U. after 13 cycles Convg = 0.3921D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.147060160 RMS 0.019539970 Step number 49 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.74D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00424 0.00597 0.00666 0.00859 Eigenvalues --- 0.01176 0.01207 0.01736 0.01790 0.02189 Eigenvalues --- 0.02299 0.02545 0.02576 0.02645 0.02860 Eigenvalues --- 0.02892 0.03235 0.03392 0.03586 0.03828 Eigenvalues --- 0.04286 0.04544 0.04833 0.05168 0.05358 Eigenvalues --- 0.05384 0.05567 0.05687 0.05906 0.06040 Eigenvalues --- 0.06271 0.06467 0.06642 0.07036 0.07373 Eigenvalues --- 0.07753 0.07898 0.09033 0.11255 0.11687 Eigenvalues --- 0.12064 0.13254 0.13756 0.14235 0.14473 Eigenvalues --- 0.14761 0.15060 0.15628 0.15939 0.15981 Eigenvalues --- 0.15997 0.16029 0.16076 0.16117 0.16412 Eigenvalues --- 0.16653 0.17002 0.17180 0.17421 0.17840 Eigenvalues --- 0.18250 0.18701 0.19080 0.19475 0.20321 Eigenvalues --- 0.21360 0.21992 0.22328 0.22476 0.22644 Eigenvalues --- 0.22686 0.24227 0.24574 0.24723 0.24932 Eigenvalues --- 0.25017 0.26059 0.27280 0.28467 0.29692 Eigenvalues --- 0.30091 0.33772 0.33952 0.34248 0.34301 Eigenvalues --- 0.34377 0.34579 0.36754 0.37604 0.39769 Eigenvalues --- 0.40503 0.42120 0.44964 0.45205 0.48252 Eigenvalues --- 0.48459 0.49359 0.50365 0.51495 0.52961 Eigenvalues --- 0.53081 0.55278 0.56743 0.58807 0.61064 Eigenvalues --- 0.61458 0.61756 0.66334 0.67984 0.70960 Eigenvalues --- 0.73728 0.76696 0.77460 0.78030 0.80226 Eigenvalues --- 0.86863 0.89879 0.92341 0.95449 0.96217 Eigenvalues --- 0.97798 0.99741 0.99830 1.00255 1.02614 Eigenvalues --- 1.08924 1.24378 7.02163 9.166401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.779 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.88641 -0.88641 Cosine: 0.995 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 19 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.138 Iteration 1 RMS(Cart)= 0.22299599 RMS(Int)= 0.00738776 Iteration 2 RMS(Cart)= 0.04058593 RMS(Int)= 0.00064459 Iteration 3 RMS(Cart)= 0.00039243 RMS(Int)= 0.00062375 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00062375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08023 0.02868 0.00065 0.01589 0.01654 3.09677 R2 3.09851 0.02568 -0.00012 -0.00663 -0.00674 3.09176 R3 2.97102 0.00306 0.00226 0.02624 0.02850 2.99952 R4 2.78890 0.00221 0.00037 -0.00531 -0.00494 2.78396 R5 3.10054 0.02174 0.00003 -0.03630 -0.03627 3.06427 R6 3.00637 -0.00254 0.00041 -0.01325 -0.01285 2.99353 R7 3.01565 -0.00621 -0.00109 0.00973 0.00864 3.02428 R8 2.81091 -0.01612 0.00058 0.01734 0.01793 2.82883 R9 3.08859 0.04043 0.00433 0.01069 0.01502 3.10361 R10 3.00838 0.00356 0.00028 0.02135 0.02163 3.03001 R11 3.01142 -0.03665 -0.00109 -0.00252 -0.00361 3.00781 R12 2.80398 -0.00076 -0.00007 -0.00052 -0.00059 2.80339 R13 2.73898 0.00260 0.00051 -0.00331 -0.00281 2.73617 R14 1.87833 -0.00201 -0.00038 -0.00946 -0.00984 1.86849 R15 1.87072 0.00169 0.00105 -0.00497 -0.00392 1.86680 R16 1.83756 -0.00103 0.00006 0.00050 0.00056 1.83812 R17 1.87065 0.00701 0.00140 0.02439 0.02578 1.89643 R18 2.65047 0.00016 0.00033 0.00292 0.00326 2.65372 R19 1.86807 0.00020 -0.00023 -0.00578 -0.00601 1.86206 R20 2.67179 -0.00173 0.00041 -0.00041 -0.00001 2.67178 R21 1.85104 -0.00115 -0.00018 -0.00350 -0.00368 1.84735 R22 2.67258 -0.00000 0.00011 0.00854 0.00833 2.68091 R23 2.71828 0.00065 0.00070 -0.01544 -0.01508 2.70320 R24 2.33903 0.00152 0.00014 -0.00043 -0.00029 2.33874 R25 2.56498 0.00007 -0.00018 0.00211 0.00193 2.56691 R26 1.90860 0.00024 -0.00001 0.00150 0.00149 1.91008 R27 1.90389 0.00025 -0.00003 0.00153 0.00150 1.90539 R28 2.78555 0.00022 0.00056 -0.00241 -0.00185 2.78369 R29 2.69767 -0.00142 -0.00078 -0.00227 -0.00304 2.69463 R30 2.57506 -0.00130 -0.00009 0.00245 0.00237 2.57743 R31 2.55940 0.00030 0.00008 0.00209 0.00217 2.56157 R32 2.50401 0.00078 -0.00007 -0.00172 -0.00180 2.50222 R33 2.87957 -0.00071 -0.00020 0.01178 0.01159 2.89116 R34 2.06874 -0.00038 0.00016 -0.00072 -0.00056 2.06818 R35 2.07028 0.00003 -0.00002 0.00006 0.00005 2.07033 R36 2.92885 -0.00120 -0.00048 0.00950 0.00908 2.93793 R37 2.07100 0.00023 -0.00011 -0.00153 -0.00164 2.06936 R38 2.89265 0.00152 -0.00070 -0.01092 -0.01155 2.88110 R39 2.07052 -0.00036 0.00002 0.00045 0.00047 2.07099 R40 2.92068 -0.00208 -0.00046 0.00644 0.00647 2.92714 R41 2.08207 0.00027 0.00011 -0.00421 -0.00409 2.07798 R42 2.08108 0.00008 -0.00012 0.00106 0.00094 2.08203 R43 2.70584 0.00015 0.00029 0.00309 0.00338 2.70922 R44 2.57134 -0.00000 0.00010 0.00024 0.00035 2.57168 R45 2.04864 -0.00161 0.00028 0.00593 0.00621 2.05485 R46 2.04580 0.00044 -0.00009 0.00133 0.00124 2.04705 A1 1.80100 0.14706 0.00182 0.01509 0.01674 1.81773 A2 1.76430 -0.00995 0.00026 -0.06321 -0.06292 1.70137 A3 1.97422 -0.05640 0.00147 0.01031 0.01174 1.98597 A4 1.87612 -0.07538 0.00127 0.00128 0.00248 1.87861 A5 1.93303 0.00583 -0.00291 0.00748 0.00425 1.93728 A6 2.08782 0.00855 -0.00114 0.02393 0.02260 2.11042 A7 1.71528 -0.00923 0.00037 0.00630 0.00656 1.72184 A8 1.83111 -0.01548 0.00275 0.01267 0.01533 1.84644 A9 1.94478 0.04653 0.00040 -0.00435 -0.00394 1.94085 A10 1.84471 0.00672 -0.00259 0.01516 0.01246 1.85717 A11 2.01272 -0.01238 -0.00166 -0.00693 -0.00859 2.00413 A12 2.07365 -0.01586 0.00104 -0.01685 -0.01583 2.05781 A13 1.82662 -0.02094 -0.00140 0.02574 0.02427 1.85089 A14 1.80151 0.05659 0.00039 -0.06021 -0.05940 1.74212 A15 1.91778 -0.01907 0.00224 -0.01942 -0.01649 1.90129 A16 1.74970 -0.02212 -0.00337 0.00020 -0.00326 1.74644 A17 1.99236 0.00245 -0.00132 -0.01921 -0.02097 1.97139 A18 2.14239 0.00333 0.00284 0.06817 0.07080 2.21319 A19 2.17994 0.03951 -0.00106 -0.02369 -0.02474 2.15520 A20 2.11564 0.09952 -0.00480 -0.03647 -0.04128 2.07437 A21 2.09623 0.00057 -0.00142 0.01645 0.01503 2.11126 A22 1.92340 -0.00211 -0.00536 -0.00334 -0.00870 1.91470 A23 1.99190 -0.00374 0.00247 -0.01092 -0.00845 1.98345 A24 1.99030 -0.00234 0.00051 -0.01932 -0.01880 1.97149 A25 2.07599 0.00896 0.00145 0.05978 0.06123 2.13722 A26 1.84388 0.00111 0.00068 -0.00248 -0.00181 1.84207 A27 1.81330 0.00176 -0.00044 0.00905 0.00861 1.82192 A28 1.92707 -0.00060 -0.00004 0.01581 0.00963 1.93670 A29 2.04968 0.00002 0.00024 -0.00490 -0.00484 2.04485 A30 2.11585 -0.00003 0.00048 -0.00189 -0.00159 2.11426 A31 2.06906 -0.00005 0.00010 -0.00425 -0.00435 2.06471 A32 2.03895 -0.00250 -0.00050 -0.00782 -0.00842 2.03053 A33 2.13316 0.00161 0.00061 0.00464 0.00515 2.13830 A34 2.11050 0.00088 0.00011 0.00376 0.00377 2.11427 A35 2.09833 -0.00028 -0.00014 -0.00153 -0.00171 2.09662 A36 1.85969 0.00346 -0.00122 -0.01468 -0.01595 1.84374 A37 1.91057 -0.00180 -0.00002 0.01521 0.01526 1.92583 A38 1.90704 -0.00055 -0.00021 -0.01233 -0.01264 1.89440 A39 1.93425 -0.00066 0.00055 0.01207 0.01264 1.94689 A40 1.93897 -0.00082 0.00030 0.00035 0.00049 1.93946 A41 1.91242 0.00040 0.00054 -0.00095 -0.00041 1.91201 A42 1.88381 0.00081 0.00088 -0.00113 0.00089 1.88470 A43 1.83287 0.00113 -0.00045 0.02015 0.01692 1.84979 A44 1.94564 -0.00053 0.00049 -0.01783 -0.01659 1.92905 A45 2.01909 -0.00200 -0.00037 -0.00450 -0.00386 2.01523 A46 1.86998 0.00066 -0.00046 0.00624 0.00521 1.87520 A47 1.91347 -0.00009 -0.00003 -0.00421 -0.00372 1.90975 A48 1.90030 0.00102 0.00014 -0.00228 -0.00123 1.89908 A49 1.86614 -0.00090 -0.00079 0.00758 0.00435 1.87049 A50 1.89958 -0.00013 0.00050 -0.00928 -0.00825 1.89133 A51 1.97860 -0.00090 0.00106 -0.01424 -0.01197 1.96664 A52 1.89821 0.00063 -0.00091 -0.00120 -0.00261 1.89560 A53 1.91947 0.00029 0.00001 0.01923 0.01945 1.93892 A54 2.00911 0.00031 -0.00126 -0.00522 -0.00539 2.00373 A55 1.90677 -0.00017 0.00032 0.00320 0.00421 1.91098 A56 1.95040 0.00016 0.00031 -0.01597 -0.01611 1.93430 A57 1.75610 -0.00016 -0.00071 0.01228 0.00947 1.76557 A58 1.89390 0.00025 0.00068 0.00098 0.00155 1.89545 A59 1.93888 -0.00045 0.00064 0.00826 0.00940 1.94829 A60 1.89917 -0.00050 -0.00079 -0.00470 -0.00546 1.89371 A61 1.90854 -0.00058 -0.00069 0.01226 0.01196 1.92050 A62 1.93750 0.00056 0.00030 -0.00452 -0.00464 1.93286 A63 1.79194 0.00086 -0.00042 -0.00278 -0.00486 1.78708 A64 1.95841 0.00029 0.00043 -0.00331 -0.00194 1.95647 A65 1.96226 -0.00066 0.00105 0.00345 0.00505 1.96731 A66 2.06158 -0.00125 0.00003 -0.00189 -0.00186 2.05972 A67 2.15718 0.00139 -0.00020 0.00224 0.00205 2.15922 A68 2.06434 -0.00014 0.00019 -0.00044 -0.00027 2.06407 A69 2.03922 0.00002 0.00009 0.00018 0.00026 2.03948 A70 2.09343 0.00026 0.00005 -0.00284 -0.00279 2.09064 A71 2.15001 -0.00026 -0.00014 0.00231 0.00213 2.15213 A72 2.10573 -0.00006 -0.00016 -0.00316 -0.00332 2.10242 A73 2.02126 -0.00004 0.00010 -0.00303 -0.00294 2.01832 A74 2.15613 0.00010 0.00005 0.00621 0.00626 2.16239 A75 2.03639 -0.00013 0.00001 -0.00027 -0.00027 2.03612 A76 2.13801 -0.00022 -0.00063 -0.00585 -0.00649 2.13152 A77 2.10872 0.00035 0.00061 0.00617 0.00678 2.11551 D1 -1.29193 -0.08979 -0.00830 -0.03500 -0.04347 -1.33540 D2 3.05161 -0.05008 -0.01027 -0.02023 -0.03031 3.02130 D3 0.79758 -0.01979 -0.00992 -0.01127 -0.02122 0.77637 D4 -0.73332 -0.04050 0.00565 0.00299 0.00873 -0.72459 D5 1.12226 -0.01843 0.00706 -0.06019 -0.05317 1.06909 D6 -2.85097 -0.06296 0.00428 -0.02183 -0.01760 -2.86857 D7 1.25151 0.06893 -0.00821 0.15441 0.14641 1.39792 D8 -0.62980 -0.06468 -0.01067 0.16243 0.15177 -0.47803 D9 -2.85241 -0.00801 -0.00678 0.13072 0.12371 -2.72870 D10 -2.63752 0.00859 0.00288 -0.00355 -0.00073 -2.63824 D11 -0.73927 0.00891 0.00091 0.01776 0.01872 -0.72055 D12 1.52641 0.00881 0.00442 0.00275 0.00717 1.53359 D13 -2.91531 -0.02041 -0.01164 0.17317 0.16159 -2.75373 D14 1.48078 -0.00237 -0.01408 0.15377 0.13966 1.62045 D15 -0.84699 0.02376 -0.01164 0.16899 0.15733 -0.68967 D16 0.34857 0.01750 -0.00190 0.09944 0.09746 0.44603 D17 2.15104 0.00426 -0.00136 0.11593 0.11464 2.26568 D18 -1.83848 -0.02048 -0.00544 0.10643 0.10100 -1.73747 D19 -2.82530 0.03451 0.00607 0.10725 0.11316 -2.71214 D20 1.63401 0.04615 0.01002 0.11897 0.12973 1.76375 D21 -0.67891 0.01444 0.00489 0.08913 0.09343 -0.58547 D22 -0.94261 -0.02940 -0.00180 -0.02590 -0.02765 -0.97026 D23 0.91981 0.01817 -0.00292 -0.08323 -0.08594 0.83387 D24 -3.03991 0.00675 -0.00286 -0.00842 -0.01154 -3.05145 D25 -1.10556 -0.01366 -0.02052 0.02432 0.00464 -1.10092 D26 -2.98799 0.00028 -0.01809 0.01294 -0.00485 -2.99285 D27 1.06741 0.01550 -0.01515 -0.00988 -0.02616 1.04125 D28 -3.03988 -0.00044 -0.00765 -0.16552 -0.17328 3.07003 D29 1.15074 -0.00066 -0.00759 -0.17973 -0.18734 0.96340 D30 -0.94360 0.00028 -0.00811 -0.18029 -0.18828 -1.13188 D31 0.58719 0.00103 -0.00265 0.04835 0.04646 0.63364 D32 2.54693 0.00090 -0.00406 0.06272 0.05789 2.60481 D33 -1.58349 0.00031 -0.00282 0.06464 0.06184 -1.52165 D34 2.61733 -0.00073 0.00390 -0.02499 -0.02202 2.59531 D35 0.67262 -0.00119 0.00516 -0.02550 -0.01950 0.65312 D36 -1.50234 -0.00033 0.00411 -0.03546 -0.03126 -1.53360 D37 -2.59880 0.00152 0.00103 0.15453 0.15567 -2.44313 D38 -0.43544 0.00024 0.00082 0.16010 0.16137 -0.27407 D39 1.63531 0.00052 0.00077 0.15778 0.15817 1.79348 D40 2.18192 -0.00106 -0.00266 -0.16792 -0.17084 2.01108 D41 0.03812 -0.00003 -0.00354 -0.15398 -0.15831 -0.12019 D42 -2.03461 0.00020 -0.00338 -0.17600 -0.17933 -2.21395 D43 0.13916 -0.00003 -0.00106 0.01989 0.01880 0.15795 D44 -3.03647 0.00045 -0.00096 0.00884 0.00786 -3.02862 D45 2.94609 -0.00023 0.00162 -0.01771 -0.01607 2.93002 D46 -0.22954 0.00025 0.00171 -0.02876 -0.02701 -0.25655 D47 -3.00210 0.00038 0.01122 -0.02354 -0.01338 -3.01548 D48 1.23473 -0.00040 0.01139 -0.04552 -0.03311 1.20162 D49 -0.90476 0.00056 0.01203 -0.04181 -0.02967 -0.93442 D50 0.10326 0.00014 0.01567 -0.00540 0.00916 0.11242 D51 -1.94310 -0.00064 0.01584 -0.02738 -0.01057 -1.95366 D52 2.20060 0.00032 0.01648 -0.02367 -0.00713 2.19347 D53 -0.07401 -0.00047 -0.00251 0.04128 0.03872 -0.03530 D54 3.05370 0.00014 -0.00131 0.03451 0.03313 3.08683 D55 3.10331 -0.00025 -0.00691 0.02337 0.01647 3.11978 D56 -0.05216 0.00037 -0.00571 0.01660 0.01089 -0.04127 D57 -3.06858 -0.00032 -0.00137 -0.02034 -0.02181 -3.09038 D58 0.06122 -0.00014 -0.00412 -0.01740 -0.02161 0.03962 D59 0.03532 -0.00064 0.00323 -0.00170 0.00155 0.03687 D60 -3.11806 -0.00046 0.00048 0.00124 0.00175 -3.11631 D61 -3.12402 0.00070 0.00510 -0.02624 -0.02118 3.13798 D62 0.03226 0.00008 0.00383 -0.01904 -0.01522 0.01704 D63 3.10952 0.00022 0.00048 -0.00429 -0.00382 3.10570 D64 0.00317 -0.00029 0.00038 0.00725 0.00765 0.01082 D65 0.98523 0.00132 0.01771 -0.22188 -0.20329 0.78194 D66 3.05992 0.00032 0.01747 -0.22286 -0.20613 2.85380 D67 -1.08228 0.00054 0.01755 -0.20874 -0.19123 -1.27351 D68 3.06241 0.00086 0.01727 -0.20573 -0.18764 2.87477 D69 -1.14608 -0.00015 0.01703 -0.20671 -0.19047 -1.33655 D70 0.99490 0.00008 0.01711 -0.19258 -0.17558 0.81932 D71 -1.09031 0.00035 0.01853 -0.19832 -0.17895 -1.26926 D72 0.98438 -0.00066 0.01829 -0.19930 -0.18179 0.80260 D73 3.12537 -0.00043 0.01837 -0.18518 -0.16689 2.95848 D74 2.68876 -0.00031 0.00151 -0.09300 -0.09175 2.59701 D75 0.64187 -0.00015 0.00217 -0.10212 -0.10023 0.54164 D76 -1.39440 0.00033 0.00153 -0.11751 -0.11591 -1.51030 D77 -1.51980 0.00034 0.00209 -0.08294 -0.08101 -1.60080 D78 2.71650 0.00050 0.00275 -0.09206 -0.08949 2.62701 D79 0.68023 0.00099 0.00211 -0.10745 -0.10516 0.57507 D80 0.59648 -0.00028 0.00120 -0.08120 -0.07977 0.51672 D81 -1.45041 -0.00012 0.00186 -0.09032 -0.08825 -1.53866 D82 2.79651 0.00037 0.00122 -0.10570 -0.10392 2.69259 D83 -1.64930 0.00027 0.00608 0.07151 0.07792 -1.57138 D84 0.37199 -0.00017 0.00476 0.08212 0.08686 0.45885 D85 2.48285 -0.00029 0.00596 0.08285 0.08894 2.57179 D86 2.53964 0.00015 0.00581 0.07778 0.08369 2.62333 D87 -1.72227 -0.00029 0.00448 0.08840 0.09264 -1.62963 D88 0.38859 -0.00041 0.00569 0.08913 0.09471 0.48331 D89 0.41046 -0.00026 0.00623 0.07513 0.08123 0.49170 D90 2.43174 -0.00070 0.00490 0.08574 0.09018 2.52192 D91 -1.74058 -0.00081 0.00611 0.08648 0.09225 -1.64833 D92 -0.70546 -0.00024 -0.00400 0.00778 0.00374 -0.70172 D93 -2.71998 0.00014 -0.00259 0.00941 0.00744 -2.71254 D94 1.45499 -0.00040 -0.00338 0.01333 0.01020 1.46519 D95 1.41551 -0.00005 -0.00568 0.00964 0.00444 1.41995 D96 -0.59901 0.00033 -0.00428 0.01127 0.00814 -0.59087 D97 -2.70722 -0.00021 -0.00507 0.01519 0.01090 -2.69632 D98 -2.86505 -0.00002 -0.00503 0.02020 0.01487 -2.85018 D99 1.40362 0.00036 -0.00362 0.02183 0.01857 1.42218 D100 -0.70460 -0.00018 -0.00441 0.02575 0.02133 -0.68327 D101 -3.12578 -0.00048 -0.00299 0.01960 0.01662 -3.10916 D102 0.02764 -0.00043 -0.00075 0.01479 0.01404 0.04168 D103 -0.02047 0.00004 -0.00289 0.00777 0.00489 -0.01558 D104 3.13295 0.00009 -0.00065 0.00296 0.00231 3.13526 D105 0.00022 0.00045 0.00095 -0.01002 -0.00909 -0.00886 D106 3.13020 0.00040 -0.00124 -0.00539 -0.00663 3.12357 D107 -3.12863 0.00026 0.00392 -0.01312 -0.00923 -3.13786 D108 0.00134 0.00020 0.00173 -0.00849 -0.00677 -0.00543 Item Value Threshold Converged? Maximum Force 0.147060 0.002500 NO RMS Force 0.019540 0.001667 NO Maximum Displacement 0.973557 0.010000 NO RMS Displacement 0.250559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.871743 0.000000 3 P 2.822665 3.845326 0.000000 4 O 1.638740 1.621542 3.029106 0.000000 5 O 1.636091 3.456751 1.642359 2.583213 0.000000 6 O 3.963620 1.584105 4.992908 2.431418 4.814204 7 O 1.587279 4.004945 3.275636 2.425343 2.601892 8 O 3.137681 1.600382 4.826806 2.569673 3.919337 9 O 4.087723 5.332968 1.603412 4.594390 2.593112 10 O 3.561256 3.370105 1.591665 3.277779 2.474278 11 O 9.396151 6.970839 10.529739 7.974087 10.379273 12 O 8.614986 6.237776 9.194922 7.020305 9.425353 13 O 6.103738 4.133874 7.422147 4.683635 7.235281 14 O 1.473206 3.290350 4.063525 2.608318 2.564078 15 O 3.616708 1.496954 3.460058 2.574112 3.511212 16 O 3.026186 4.194039 1.483490 3.003069 2.545458 17 O 9.466017 7.587808 11.227988 8.320408 10.745011 18 N 8.623529 7.837851 11.146460 8.229385 10.068379 19 N 7.186615 5.464689 9.049045 6.090729 8.497925 20 N 8.783466 7.393388 10.975079 7.975968 10.182041 21 C 5.333053 2.639355 6.011087 3.796980 6.002685 22 C 7.297806 5.278709 8.760975 5.961755 8.476151 23 C 6.265945 3.894314 7.059156 4.691763 7.119918 24 C 8.001280 5.573287 9.161508 6.582525 8.977436 25 C 7.693548 5.148923 8.408492 6.135398 8.489505 26 C 8.501246 6.817929 10.447310 7.478646 9.836155 27 C 7.931145 6.865170 10.305275 7.324828 9.367996 28 C 6.105733 4.725771 8.217630 5.209894 7.490402 29 C 6.500765 5.531574 8.886010 5.910592 7.945756 30 H 2.134341 4.328081 2.750309 2.745936 2.561033 31 H 2.592647 2.192071 4.638667 2.578587 3.451946 32 H 4.383290 5.498451 2.175719 4.970408 2.762953 33 H 3.495237 2.542942 2.292337 2.840218 2.811412 34 H 9.629596 7.371855 10.987380 8.286378 10.726692 35 H 9.399740 6.989584 10.096649 7.832555 10.257420 36 H 9.624086 8.770756 12.130055 9.193807 11.071757 37 H 8.289842 7.827387 10.923723 8.083352 9.747568 38 H 5.600749 2.880073 5.745218 4.054253 5.988946 39 H 5.693329 2.923024 6.572032 4.312605 6.367369 40 H 8.039135 6.174575 9.472562 6.698002 9.260402 41 H 6.322440 4.180848 6.830792 4.706275 7.104601 42 H 7.762800 5.258886 8.998671 6.437451 8.689847 43 H 7.954514 5.227576 8.420735 6.400317 8.570517 44 H 5.123525 3.720051 7.150697 4.141684 6.484373 45 H 5.928677 5.381597 8.482904 5.598097 7.396314 6 7 8 9 10 6 O 0.000000 7 O 4.690541 0.000000 8 O 2.550066 4.481570 0.000000 9 O 6.557472 4.424331 6.173661 0.000000 10 O 4.579557 4.446622 4.426822 2.448728 0.000000 11 O 5.600155 9.965608 7.106633 12.060164 9.866820 12 O 4.750308 8.974814 6.964693 10.685615 8.581178 13 O 2.601862 6.458661 4.564273 9.015549 7.122536 14 O 4.410461 2.663230 2.777905 5.146759 4.554899 15 O 2.596479 4.796464 2.654135 4.749985 2.416322 16 O 4.954364 2.768939 5.348896 2.574269 2.750168 17 O 6.307438 9.903284 7.318336 12.806965 10.849545 18 N 7.260763 9.107389 6.812169 12.578881 11.102442 19 N 4.260500 7.646183 5.191689 10.626073 8.776694 20 N 6.429491 9.253649 6.717204 12.510073 10.761952 21 C 1.447919 6.109814 3.438373 7.506650 5.294743 22 C 3.831451 7.705206 5.417653 10.349270 8.392831 23 C 2.373071 6.747670 4.649165 8.600294 6.523038 24 C 4.210521 8.612229 5.739051 10.697879 8.529105 25 C 3.738331 8.253908 5.728229 9.906948 7.706642 26 C 5.658793 8.959518 6.398590 12.015797 10.152130 27 C 6.117204 8.415195 6.015874 11.796969 10.198071 28 C 3.791924 6.603394 4.233494 9.766471 8.069114 29 C 4.877470 7.006173 4.707939 10.374854 8.830405 30 H 5.019872 0.988762 5.062414 3.798511 4.104219 31 H 3.295808 3.997664 0.987869 5.892380 4.491224 32 H 6.852916 4.979567 6.171443 0.972691 2.546296 33 H 3.715396 4.528346 3.692066 3.415224 1.003550 34 H 6.002187 10.145725 7.366691 12.544340 10.420555 35 H 5.506571 9.789895 7.570732 11.595668 9.456269 36 H 8.121063 10.081932 7.768999 13.573745 12.062891 37 H 7.411565 8.740039 6.719213 12.302295 10.983744 38 H 2.096656 6.402870 3.943814 7.146348 4.838010 39 H 2.074990 6.652250 3.227518 8.023060 5.753610 40 H 4.666154 8.272816 6.408572 11.069367 9.188009 41 H 2.706891 6.606897 5.213554 8.348827 6.391205 42 H 4.112143 8.551490 5.190020 10.498608 8.280556 43 H 4.024116 8.660429 5.826215 9.842868 7.530888 44 H 2.791931 5.634137 3.413306 8.710488 7.029613 45 H 5.010295 6.445366 4.394906 9.907486 8.541383 11 12 13 14 15 11 O 0.000000 12 O 2.662829 0.000000 13 O 3.589256 3.067001 0.000000 14 O 9.449441 9.080908 6.366513 0.000000 15 O 7.593968 6.637015 5.129062 4.204117 0.000000 16 O 10.382830 8.845690 7.084944 4.478091 4.124227 17 O 2.704071 4.760200 4.060263 9.237466 8.612631 18 N 6.812250 8.468982 6.180009 7.776563 9.166299 19 N 3.347855 4.443908 2.339466 6.979507 6.634502 20 N 4.663779 6.492074 4.720976 8.249113 8.622039 21 C 4.574572 3.694398 2.407942 5.721947 3.087486 22 C 2.494183 2.988450 1.418674 7.367860 6.259018 23 C 3.612865 2.385679 1.430472 6.703638 4.499389 24 C 1.404289 2.428782 2.375812 8.074519 6.253987 25 C 2.413073 1.413846 2.378743 8.029774 5.574409 26 C 3.392425 5.149737 3.653213 8.171574 7.960339 27 C 5.574101 7.119629 4.850717 7.260294 8.180595 28 C 4.582393 5.370549 2.655448 5.758926 6.047790 29 C 5.595352 6.676656 4.011116 5.875184 6.902009 30 H 10.385532 9.164636 6.876347 3.433466 4.864039 31 H 7.966731 7.837138 5.277450 1.891896 3.200112 32 H 12.307808 11.068326 9.392504 5.224938 4.802757 33 H 8.901143 7.700519 6.267610 4.376333 1.427865 34 H 0.985360 3.391725 3.798232 9.587691 8.143002 35 H 2.062107 0.977577 3.604467 9.768390 7.425150 36 H 7.055058 8.902332 6.839855 8.787285 10.078817 37 H 7.625978 9.110270 6.604218 7.347287 9.191691 38 H 5.184716 3.948241 3.354989 6.152452 2.775540 39 H 4.306790 4.066280 2.783658 5.821381 3.373913 40 H 2.586897 2.925769 2.073944 8.182765 7.154208 41 H 4.349906 2.455996 2.057950 6.978684 4.665875 42 H 2.068633 3.370082 2.836635 7.685038 5.911247 43 H 2.910346 2.077582 3.291754 8.292792 5.379203 44 H 4.907672 5.180722 2.205174 4.926786 5.082739 45 H 6.582792 7.489189 4.645191 5.143085 6.792363 16 17 18 19 20 16 O 0.000000 17 O 11.009101 0.000000 18 N 11.119286 4.572296 0.000000 19 N 8.850484 2.285316 4.055651 0.000000 20 N 10.846963 2.287231 2.285455 2.387725 0.000000 21 C 6.046676 5.819629 7.553373 4.126802 6.368018 22 C 8.480872 2.670862 5.524688 1.473067 3.704289 23 C 6.813956 4.931642 7.386314 3.507663 5.869761 24 C 9.047708 2.998050 6.349626 2.560517 4.426354 25 C 8.242349 4.434285 7.665705 3.712991 5.848883 26 C 10.265847 1.237605 3.540796 1.425938 1.355522 27 C 10.225164 3.472393 1.358350 2.697678 1.324115 28 C 8.077335 3.530543 3.623285 1.363919 2.773649 29 C 8.812367 4.027308 2.415618 2.365189 2.427664 30 H 1.963898 10.518719 10.003489 8.286032 10.025490 31 H 5.202599 7.959684 6.930197 5.782844 7.129903 32 H 3.415509 13.070137 12.710670 10.897713 12.712617 33 H 3.197797 9.931748 10.350623 7.902367 9.908760 34 H 10.802908 1.792261 6.140476 2.986089 3.911452 35 H 9.777178 4.327101 8.388512 4.490534 6.282184 36 H 12.081732 4.630336 1.010773 4.599139 2.439699 37 H 10.913681 5.474246 1.008289 4.668058 3.205257 38 H 5.853574 6.747825 8.626160 5.183621 7.424048 39 H 6.787374 5.480193 7.047826 3.881453 5.911401 40 H 9.050841 2.543915 5.892386 2.082319 3.929052 41 H 6.407590 5.712615 8.225984 4.341753 6.720941 42 H 9.054405 3.274993 5.997835 2.640855 4.280494 43 H 8.406556 5.194646 8.324337 4.538618 6.571947 44 H 6.997623 4.364206 4.564294 2.079960 3.858087 45 H 8.462893 5.110531 2.697537 3.354044 3.403940 21 22 23 24 25 21 C 0.000000 22 C 3.376261 0.000000 23 C 1.529936 2.347567 0.000000 24 C 3.243489 1.554685 2.395282 0.000000 25 C 2.542432 2.397615 1.524615 1.548978 0.000000 26 C 5.408213 2.463177 4.724117 3.163050 4.578985 27 C 6.323704 4.167301 6.060638 5.042107 6.331714 28 C 4.083687 2.488003 3.863687 3.572505 4.481197 29 C 5.297941 3.731880 5.212000 4.735185 5.780469 30 H 6.370165 8.195066 7.007513 9.037221 8.519412 31 H 4.350569 6.144318 5.491515 6.603365 6.638935 32 H 7.743910 10.677244 8.951552 10.942032 10.200319 33 H 4.338936 7.496716 5.626930 7.567619 6.768567 34 H 5.149243 2.473574 4.161380 1.919513 3.192313 35 H 4.414217 3.127310 3.147808 2.368678 1.908275 36 H 8.315319 6.027949 8.045070 6.783662 8.182645 37 H 7.876377 6.132590 7.825333 7.039242 8.263811 38 H 1.094435 4.318281 2.183685 3.973281 2.949512 39 H 1.095571 3.373550 2.179232 2.992345 2.709000 40 H 4.241865 1.095061 2.966106 2.179068 2.863092 41 H 2.147533 3.114997 1.095921 3.304816 2.174412 42 H 3.154298 2.171830 2.831362 1.099618 2.205473 43 H 2.622717 3.366696 2.191371 2.220677 1.101760 44 H 3.328460 2.639668 3.299517 3.693458 4.237491 45 H 5.667761 4.618527 5.791608 5.622699 6.535919 26 27 28 29 30 26 C 0.000000 27 C 2.322176 0.000000 28 C 2.430021 2.378711 0.000000 29 C 2.791914 1.433658 1.360877 0.000000 30 H 9.638742 9.252073 7.329988 7.840372 0.000000 31 H 6.955941 6.277759 4.674339 4.935859 4.665954 32 H 12.260402 11.973947 10.012404 10.566888 4.490451 33 H 9.263751 9.403395 7.254454 8.068269 4.345171 34 H 2.677858 4.950378 4.312495 5.175788 10.633913 35 H 4.930140 7.068193 5.590001 6.819617 10.030100 36 H 3.793165 2.029850 4.406107 3.315311 10.972002 37 H 4.375451 2.068388 3.972849 2.633171 9.673347 38 H 6.428846 7.405286 5.177313 6.378566 6.512628 39 H 5.036755 5.870810 3.839013 4.938011 7.013466 40 H 2.657429 4.567826 3.199853 4.325195 8.730230 41 H 5.560183 6.899618 4.657440 6.005473 6.734551 42 H 3.213518 4.764709 3.410252 4.436372 9.029153 43 H 5.354998 7.029749 5.215732 6.465449 8.877376 44 H 3.384819 3.403552 1.087377 2.164457 6.318303 45 H 3.874815 2.209205 2.133813 1.083250 7.341337 31 32 33 34 35 31 H 0.000000 32 H 5.865206 0.000000 33 H 3.937570 3.495659 0.000000 34 H 8.161771 12.802196 9.464858 0.000000 35 H 8.452403 11.951597 8.551111 2.784541 0.000000 36 H 7.919429 13.708514 11.291684 6.291954 8.720126 37 H 6.692671 12.421666 10.295269 7.003699 9.112256 38 H 4.841526 7.367854 3.889650 5.883815 4.732343 39 H 4.201874 8.145529 4.762184 4.850328 4.599607 40 H 7.093435 11.463110 8.323953 2.394024 2.924475 41 H 5.988532 8.796208 5.580200 4.911192 3.381967 42 H 6.069316 10.650543 7.296124 2.470293 3.343252 43 H 6.788384 10.061771 6.573576 3.814934 2.464944 44 H 3.879572 8.983717 6.235226 4.833302 5.583288 45 H 4.412076 10.071011 7.856919 6.219913 7.719057 36 37 38 39 40 36 H 0.000000 37 H 1.733384 0.000000 38 H 9.386402 8.941102 0.000000 39 H 7.789067 7.407056 1.789002 0.000000 40 H 6.278456 6.543409 5.100738 4.378407 0.000000 41 H 8.890174 8.624515 2.424303 3.063293 3.451390 42 H 6.474707 6.661356 3.908874 2.544220 3.040200 43 H 8.849851 8.917233 2.699528 2.623019 3.922542 44 H 5.410577 4.766746 4.399725 3.261490 3.439711 45 H 3.696245 2.496467 6.709218 5.335307 5.251220 41 42 43 44 45 41 H 0.000000 42 H 3.881596 0.000000 43 H 2.773866 2.475851 0.000000 44 H 4.001967 3.561087 4.927683 0.000000 45 H 6.528226 5.259456 7.169315 2.528713 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.321481 1.589160 0.383431 2 15 0 1.503744 -0.296536 -0.794231 3 15 0 5.213945 -0.496731 0.196156 4 8 0 2.306848 0.305874 0.479160 5 8 0 4.678530 0.976324 -0.294539 6 8 0 0.240094 -0.869416 -0.029778 7 8 0 3.593179 1.754266 1.938544 8 8 0 0.992350 0.971363 -1.626175 9 8 0 6.787801 -0.520643 -0.109352 10 8 0 4.683343 -1.393042 -1.007375 11 8 0 -5.107499 -2.479064 -0.446926 12 8 0 -3.299777 -3.898301 0.897903 13 8 0 -2.143511 -1.059298 0.995919 14 8 0 2.791135 2.707699 -0.415280 15 8 0 2.321743 -1.323096 -1.513900 16 8 0 4.901533 -0.667281 1.636313 17 8 0 -6.004137 -0.031285 0.271697 18 7 0 -4.814968 4.326889 -0.434053 19 7 0 -3.780023 0.486659 0.359563 20 7 0 -5.432129 2.157637 -0.064237 21 6 0 -0.570397 -1.918542 -0.611936 22 6 0 -3.522537 -0.925357 0.690982 23 6 0 -1.613934 -2.270802 0.449972 24 6 0 -3.809705 -1.942638 -0.449070 25 6 0 -2.788343 -3.059341 -0.118729 26 6 0 -5.145520 0.855091 0.177983 27 6 0 -4.456169 3.048701 -0.146629 28 6 0 -2.779970 1.407041 0.245257 29 6 0 -3.069641 2.713141 -0.004099 30 1 0 4.269047 1.094382 2.230788 31 1 0 1.542928 1.780731 -1.493233 32 1 0 6.996605 -0.329376 -1.039914 33 1 0 3.706251 -1.497220 -1.211214 34 1 0 -5.696675 -1.743714 -0.158712 35 1 0 -4.254672 -3.965747 0.699699 36 1 0 -5.802638 4.541635 -0.426738 37 1 0 -4.159788 5.086982 -0.335834 38 1 0 0.051277 -2.782477 -0.866745 39 1 0 -1.045888 -1.528820 -1.518743 40 1 0 -4.134796 -1.174493 1.564039 41 1 0 -1.119634 -2.825480 1.255603 42 1 0 -3.587008 -1.461776 -1.412572 43 1 0 -2.501638 -3.649215 -1.004012 44 1 0 -1.770794 1.024178 0.377048 45 1 0 -2.286047 3.457138 -0.080782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2535501 0.0671485 0.0567442 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3812.9936622425 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.29405812 A.U. after 13 cycles Convg = 0.5081D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.068076168 RMS 0.010832491 Step number 50 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.87D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00425 0.00584 0.00859 0.00939 Eigenvalues --- 0.01198 0.01261 0.01732 0.01937 0.02286 Eigenvalues --- 0.02445 0.02562 0.02638 0.02669 0.02872 Eigenvalues --- 0.02921 0.03235 0.03394 0.03660 0.03849 Eigenvalues --- 0.04421 0.04700 0.04962 0.05162 0.05356 Eigenvalues --- 0.05404 0.05602 0.05663 0.05944 0.06046 Eigenvalues --- 0.06366 0.06481 0.06617 0.07022 0.07448 Eigenvalues --- 0.07779 0.07926 0.09033 0.11640 0.12033 Eigenvalues --- 0.12461 0.13259 0.13705 0.14309 0.14451 Eigenvalues --- 0.14884 0.15296 0.15642 0.15947 0.15996 Eigenvalues --- 0.16002 0.16047 0.16077 0.16217 0.16653 Eigenvalues --- 0.16865 0.17133 0.17267 0.17684 0.17946 Eigenvalues --- 0.18519 0.18964 0.19300 0.20123 0.20638 Eigenvalues --- 0.21391 0.21904 0.22471 0.22601 0.22637 Eigenvalues --- 0.23856 0.24568 0.24680 0.24933 0.24992 Eigenvalues --- 0.25997 0.26231 0.27321 0.28786 0.29898 Eigenvalues --- 0.31383 0.33785 0.33971 0.34251 0.34304 Eigenvalues --- 0.34381 0.34582 0.37024 0.37741 0.39796 Eigenvalues --- 0.40423 0.42210 0.45062 0.46038 0.48422 Eigenvalues --- 0.48658 0.49469 0.50279 0.51484 0.53016 Eigenvalues --- 0.53130 0.55295 0.56757 0.58896 0.61064 Eigenvalues --- 0.61473 0.61755 0.66358 0.67995 0.71044 Eigenvalues --- 0.73750 0.76596 0.77468 0.78026 0.80587 Eigenvalues --- 0.87702 0.90078 0.92371 0.95581 0.96925 Eigenvalues --- 0.97889 0.99743 0.99882 1.00255 1.02598 Eigenvalues --- 1.09280 1.24586 6.72012 9.477801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.894 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.71394 0.28606 Cosine: 0.894 > 0.500 Length: 1.118 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.27704374 RMS(Int)= 0.00930843 Iteration 2 RMS(Cart)= 0.01791159 RMS(Int)= 0.00040457 Iteration 3 RMS(Cart)= 0.00034388 RMS(Int)= 0.00023262 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00023261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09677 0.01820 -0.00473 0.01181 0.00708 3.10385 R2 3.09176 0.01349 0.00193 -0.00106 0.00087 3.09264 R3 2.99952 -0.00622 -0.00815 0.00497 -0.00318 2.99634 R4 2.78396 0.00481 0.00141 0.00815 0.00956 2.79352 R5 3.06427 0.02243 0.01037 0.01314 0.02351 3.08778 R6 2.99353 0.00104 0.00368 0.00798 0.01166 3.00518 R7 3.02428 -0.00841 -0.00247 -0.01910 -0.02157 3.00271 R8 2.82883 -0.01373 -0.00513 -0.00256 -0.00769 2.82114 R9 3.10361 0.03164 -0.00430 0.03331 0.02901 3.13262 R10 3.03001 -0.00449 -0.00619 -0.00671 -0.01290 3.01711 R11 3.00781 -0.02763 0.00103 -0.01599 -0.01496 2.99285 R12 2.80339 -0.00258 0.00017 -0.00137 -0.00120 2.80219 R13 2.73617 0.00405 0.00080 0.00888 0.00969 2.74586 R14 1.86849 0.00135 0.00281 0.00505 0.00787 1.87636 R15 1.86680 0.00279 0.00112 0.01233 0.01346 1.88026 R16 1.83812 -0.00053 -0.00016 -0.00041 -0.00057 1.83755 R17 1.89643 0.00464 -0.00738 0.01972 0.01235 1.90878 R18 2.65372 -0.00102 -0.00093 -0.00006 -0.00099 2.65274 R19 1.86206 0.00129 0.00172 0.00131 0.00303 1.86509 R20 2.67178 -0.00200 0.00000 -0.00997 -0.00997 2.66181 R21 1.84735 0.00001 0.00105 -0.00662 -0.00557 1.84178 R22 2.68091 -0.00149 -0.00238 -0.01130 -0.01361 2.66730 R23 2.70320 0.00368 0.00431 0.01451 0.01901 2.72221 R24 2.33874 0.00176 0.00008 0.00616 0.00624 2.34498 R25 2.56691 0.00010 -0.00055 -0.00028 -0.00083 2.56608 R26 1.91008 -0.00032 -0.00043 0.00114 0.00071 1.91080 R27 1.90539 -0.00034 -0.00043 0.00119 0.00076 1.90615 R28 2.78369 0.00068 0.00053 0.01869 0.01922 2.80292 R29 2.69463 -0.00054 0.00087 -0.00962 -0.00882 2.68581 R30 2.57743 -0.00244 -0.00068 -0.00766 -0.00835 2.56908 R31 2.56157 0.00008 -0.00062 0.00018 -0.00050 2.56107 R32 2.50222 0.00129 0.00051 0.00460 0.00513 2.50735 R33 2.89116 0.00278 -0.00331 -0.00668 -0.01000 2.88116 R34 2.06818 -0.00064 0.00016 -0.00130 -0.00114 2.06704 R35 2.07033 0.00013 -0.00001 0.00162 0.00161 2.07194 R36 2.93793 -0.00249 -0.00260 -0.01052 -0.01324 2.92469 R37 2.06936 0.00040 0.00047 0.00101 0.00148 2.07084 R38 2.88110 0.00242 0.00330 0.01518 0.01853 2.89963 R39 2.07099 -0.00100 -0.00013 -0.00290 -0.00304 2.06795 R40 2.92714 -0.00523 -0.00185 -0.01133 -0.01334 2.91381 R41 2.07798 0.00134 0.00117 0.00249 0.00366 2.08164 R42 2.08203 -0.00009 -0.00027 -0.00163 -0.00190 2.08012 R43 2.70922 -0.00064 -0.00097 -0.00199 -0.00289 2.70633 R44 2.57168 -0.00059 -0.00010 0.00218 0.00213 2.57382 R45 2.05485 -0.00387 -0.00178 -0.00606 -0.00783 2.04701 R46 2.04705 -0.00007 -0.00035 0.00249 0.00214 2.04918 A1 1.81773 0.06792 -0.00479 -0.02131 -0.02551 1.79222 A2 1.70137 0.00890 0.01800 0.04261 0.06045 1.76182 A3 1.98597 -0.03380 -0.00336 0.01368 0.01028 1.99625 A4 1.87861 -0.03200 -0.00071 -0.03460 -0.03527 1.84334 A5 1.93728 0.00166 -0.00122 0.01324 0.01168 1.94895 A6 2.11042 -0.00132 -0.00647 -0.01431 -0.02152 2.08890 A7 1.72184 0.00052 -0.00188 -0.00141 -0.00327 1.71857 A8 1.84644 -0.00880 -0.00439 0.01406 0.00967 1.85611 A9 1.94085 0.02530 0.00113 0.03544 0.03654 1.97739 A10 1.85717 -0.00105 -0.00356 -0.01798 -0.02173 1.83544 A11 2.00413 -0.00650 0.00246 0.00252 0.00448 2.00861 A12 2.05781 -0.00844 0.00453 -0.02755 -0.02337 2.03444 A13 1.85089 -0.01679 -0.00694 -0.02764 -0.03470 1.81619 A14 1.74212 0.03346 0.01699 0.00909 0.02620 1.76831 A15 1.90129 -0.00629 0.00472 -0.00955 -0.00504 1.89625 A16 1.74644 -0.00548 0.00093 0.02162 0.02281 1.76926 A17 1.97139 0.00054 0.00600 0.00335 0.00938 1.98077 A18 2.21319 -0.00568 -0.02025 -0.00196 -0.02221 2.19098 A19 2.15520 0.02630 0.00708 0.00100 0.00808 2.16327 A20 2.07437 0.06808 0.01181 0.03265 0.04446 2.11882 A21 2.11126 -0.00020 -0.00430 -0.01429 -0.01859 2.09267 A22 1.91470 -0.00104 0.00249 -0.03686 -0.03437 1.88033 A23 1.98345 -0.00139 0.00242 -0.00053 0.00189 1.98533 A24 1.97149 -0.00120 0.00538 0.00583 0.01121 1.98271 A25 2.13722 -0.00925 -0.01752 -0.07154 -0.08905 2.04817 A26 1.84207 -0.00079 0.00052 0.00799 0.00851 1.85058 A27 1.82192 0.00097 -0.00246 0.01557 0.01310 1.83502 A28 1.93670 -0.00004 -0.00275 0.00183 0.00085 1.93754 A29 2.04485 0.00023 0.00138 0.00020 0.00162 2.04647 A30 2.11426 -0.00032 0.00045 -0.00012 0.00037 2.11464 A31 2.06471 0.00002 0.00124 -0.00051 0.00078 2.06549 A32 2.03053 -0.00209 0.00241 -0.00330 -0.00069 2.02984 A33 2.13830 0.00134 -0.00147 0.00177 0.00049 2.13879 A34 2.11427 0.00075 -0.00108 0.00169 0.00026 2.11453 A35 2.09662 -0.00039 0.00049 -0.00071 -0.00068 2.09594 A36 1.84374 0.01037 0.00456 0.01913 0.02373 1.86747 A37 1.92583 -0.00543 -0.00437 -0.01577 -0.02019 1.90563 A38 1.89440 -0.00173 0.00362 -0.00532 -0.00165 1.89274 A39 1.94689 -0.00272 -0.00362 0.00523 0.00167 1.94856 A40 1.93946 -0.00120 -0.00014 -0.00988 -0.00998 1.92948 A41 1.91201 0.00084 0.00012 0.00625 0.00634 1.91835 A42 1.88470 0.00219 -0.00025 0.00929 0.00882 1.89352 A43 1.84979 0.00072 -0.00484 0.01109 0.00696 1.85675 A44 1.92905 -0.00029 0.00475 0.00955 0.01413 1.94318 A45 2.01523 -0.00308 0.00111 -0.01843 -0.01771 1.99752 A46 1.87520 0.00002 -0.00149 -0.00609 -0.00764 1.86756 A47 1.90975 0.00051 0.00106 -0.00396 -0.00318 1.90657 A48 1.89908 0.00438 0.00035 0.01007 0.01026 1.90934 A49 1.87049 -0.00322 -0.00124 -0.01749 -0.01815 1.85234 A50 1.89133 -0.00012 0.00236 -0.00812 -0.00633 1.88500 A51 1.96664 -0.00161 0.00342 0.00912 0.01227 1.97891 A52 1.89560 0.00056 0.00075 0.01575 0.01672 1.91232 A53 1.93892 0.00013 -0.00556 -0.01009 -0.01599 1.92293 A54 2.00373 -0.00085 0.00154 -0.00179 -0.00051 2.00322 A55 1.91098 -0.00111 -0.00121 -0.00150 -0.00289 1.90809 A56 1.93430 0.00120 0.00461 0.01356 0.01823 1.95253 A57 1.76557 0.00065 -0.00271 -0.00206 -0.00426 1.76131 A58 1.89545 0.00079 -0.00044 0.00508 0.00448 1.89993 A59 1.94829 -0.00080 -0.00269 -0.01574 -0.01852 1.92976 A60 1.89371 0.00114 0.00156 -0.00439 -0.00291 1.89079 A61 1.92050 -0.00303 -0.00342 -0.00836 -0.01188 1.90862 A62 1.93286 0.00117 0.00133 0.00711 0.00849 1.94136 A63 1.78708 0.00155 0.00139 0.00546 0.00739 1.79447 A64 1.95647 -0.00050 0.00056 0.00738 0.00774 1.96420 A65 1.96731 -0.00034 -0.00144 -0.00770 -0.00939 1.95792 A66 2.05972 -0.00066 0.00053 0.00155 0.00228 2.06199 A67 2.15922 0.00099 -0.00059 -0.00140 -0.00180 2.15743 A68 2.06407 -0.00031 0.00008 -0.00003 -0.00036 2.06371 A69 2.03948 -0.00005 -0.00008 -0.00282 -0.00288 2.03660 A70 2.09064 0.00049 0.00080 0.00565 0.00647 2.09710 A71 2.15213 -0.00041 -0.00061 -0.00200 -0.00287 2.14926 A72 2.10242 0.00023 0.00095 0.00226 0.00297 2.10539 A73 2.01832 0.00012 0.00084 -0.00005 0.00091 2.01923 A74 2.16239 -0.00035 -0.00179 -0.00223 -0.00390 2.15848 A75 2.03612 0.00015 0.00008 -0.00238 -0.00247 2.03365 A76 2.13152 0.00038 0.00186 0.00266 0.00456 2.13608 A77 2.11551 -0.00053 -0.00194 -0.00040 -0.00230 2.11321 D1 -1.33540 -0.04096 0.01244 0.03481 0.04708 -1.28832 D2 3.02130 -0.02583 0.00867 0.06283 0.07222 3.09352 D3 0.77637 -0.01261 0.00607 0.04452 0.05003 0.82640 D4 -0.72459 -0.03042 -0.00250 -0.04304 -0.04571 -0.77030 D5 1.06909 -0.00518 0.01521 -0.01576 -0.00039 1.06869 D6 -2.86857 -0.03274 0.00503 -0.05356 -0.04851 -2.91708 D7 1.39792 0.03140 -0.04188 -0.21119 -0.25340 1.14452 D8 -0.47803 -0.03740 -0.04341 -0.19600 -0.23862 -0.71665 D9 -2.72870 -0.00580 -0.03539 -0.16713 -0.20299 -2.93169 D10 -2.63824 0.00528 0.00021 -0.04708 -0.04676 -2.68500 D11 -0.72055 0.00202 -0.00535 -0.06315 -0.06872 -0.78927 D12 1.53359 0.00208 -0.00205 -0.06375 -0.06571 1.46788 D13 -2.75373 -0.01205 -0.04622 -0.05931 -0.10555 -2.85927 D14 1.62045 -0.00250 -0.03995 -0.06915 -0.10911 1.51134 D15 -0.68967 0.01537 -0.04500 -0.01730 -0.06228 -0.75194 D16 0.44603 0.00722 -0.02788 0.05670 0.02875 0.47478 D17 2.26568 0.00410 -0.03279 0.05382 0.02067 2.28635 D18 -1.73747 -0.01318 -0.02889 0.01708 -0.01139 -1.74886 D19 -2.71214 0.01742 -0.03237 0.11434 0.08169 -2.63045 D20 1.76375 0.01614 -0.03711 0.09498 0.05786 1.82161 D21 -0.58547 0.00482 -0.02673 0.09696 0.07053 -0.51495 D22 -0.97026 -0.01767 0.00791 -0.04600 -0.03794 -1.00820 D23 0.83387 0.01208 0.02458 -0.03589 -0.01165 0.82222 D24 -3.05145 0.00058 0.00330 -0.01834 -0.01484 -3.06629 D25 -1.10092 -0.00986 -0.00133 -0.15366 -0.15503 -1.25594 D26 -2.99285 0.00080 0.00139 -0.13225 -0.13121 -3.12406 D27 1.04125 0.01076 0.00748 -0.15951 -0.15164 0.88961 D28 3.07003 -0.00151 0.04957 -0.10254 -0.05305 3.01698 D29 0.96340 -0.00149 0.05359 -0.11162 -0.05792 0.90549 D30 -1.13188 0.00182 0.05386 -0.10648 -0.05266 -1.18454 D31 0.63364 0.00182 -0.01329 0.04714 0.03369 0.66733 D32 2.60481 0.00141 -0.01656 0.04257 0.02623 2.63104 D33 -1.52165 0.00045 -0.01769 0.03078 0.01304 -1.50862 D34 2.59531 -0.00056 0.00630 -0.06656 -0.05998 2.53533 D35 0.65312 -0.00146 0.00558 -0.06650 -0.06124 0.59188 D36 -1.53360 0.00034 0.00894 -0.05565 -0.04666 -1.58027 D37 -2.44313 0.00214 -0.04453 0.03728 -0.00732 -2.45046 D38 -0.27407 0.00012 -0.04616 0.02705 -0.01937 -0.29344 D39 1.79348 0.00100 -0.04525 0.03382 -0.01141 1.78207 D40 2.01108 -0.00113 0.04887 -0.02331 0.02557 2.03666 D41 -0.12019 0.00019 0.04528 -0.02970 0.01579 -0.10439 D42 -2.21395 0.00191 0.05130 -0.00345 0.04775 -2.16619 D43 0.15795 -0.00017 -0.00538 -0.00212 -0.00751 0.15044 D44 -3.02862 0.00059 -0.00225 0.01757 0.01535 -3.01327 D45 2.93002 -0.00039 0.00460 -0.00351 0.00106 2.93109 D46 -0.25655 0.00036 0.00773 0.01618 0.02392 -0.23263 D47 -3.01548 0.00022 0.00383 0.04452 0.04858 -2.96690 D48 1.20162 -0.00033 0.00947 0.03530 0.04461 1.24624 D49 -0.93442 0.00107 0.00849 0.05751 0.06590 -0.86853 D50 0.11242 -0.00028 -0.00262 0.05737 0.05500 0.16742 D51 -1.95366 -0.00083 0.00302 0.04815 0.05103 -1.90264 D52 2.19347 0.00057 0.00204 0.07035 0.07231 2.26578 D53 -0.03530 -0.00104 -0.01107 -0.04274 -0.05382 -0.08911 D54 3.08683 0.00006 -0.00948 -0.03622 -0.04569 3.04114 D55 3.11978 -0.00055 -0.00471 -0.05540 -0.06013 3.05965 D56 -0.04127 0.00055 -0.00311 -0.04887 -0.05201 -0.09328 D57 -3.09038 -0.00027 0.00624 -0.01126 -0.00502 -3.09540 D58 0.03962 -0.00008 0.00618 -0.01335 -0.00714 0.03248 D59 0.03687 -0.00081 -0.00044 0.00215 0.00169 0.03856 D60 -3.11631 -0.00062 -0.00050 0.00006 -0.00043 -3.11674 D61 3.13798 0.00118 0.00606 0.06396 0.07000 -3.07521 D62 0.01704 0.00004 0.00435 0.05700 0.06134 0.07839 D63 3.10570 0.00041 0.00109 -0.00052 0.00058 3.10628 D64 0.01082 -0.00040 -0.00219 -0.02118 -0.02328 -0.01246 D65 0.78194 0.00430 0.05815 0.14875 0.20658 0.98853 D66 2.85380 0.00220 0.05896 0.13924 0.19839 3.05219 D67 -1.27351 0.00168 0.05470 0.14395 0.19867 -1.07484 D68 2.87477 0.00265 0.05368 0.14437 0.19779 3.07256 D69 -1.33655 0.00055 0.05449 0.13486 0.18960 -1.14696 D70 0.81932 0.00003 0.05023 0.13957 0.18987 1.00920 D71 -1.26926 0.00095 0.05119 0.14907 0.20000 -1.06926 D72 0.80260 -0.00115 0.05200 0.13957 0.19181 0.99441 D73 2.95848 -0.00167 0.04774 0.14428 0.19208 -3.13262 D74 2.59701 -0.00061 0.02625 -0.01516 0.01119 2.60820 D75 0.54164 0.00071 0.02867 -0.01124 0.01753 0.55917 D76 -1.51030 0.00099 0.03316 0.00548 0.03868 -1.47163 D77 -1.60080 0.00081 0.02317 -0.00664 0.01653 -1.58427 D78 2.62701 0.00213 0.02560 -0.00272 0.02287 2.64988 D79 0.57507 0.00241 0.03008 0.01400 0.04402 0.61909 D80 0.51672 -0.00093 0.02282 -0.03063 -0.00785 0.50886 D81 -1.53866 0.00039 0.02524 -0.02671 -0.00151 -1.54017 D82 2.69259 0.00066 0.02973 -0.00999 0.01964 2.71222 D83 -1.57138 0.00246 -0.02229 0.02916 0.00671 -1.56466 D84 0.45885 0.00024 -0.02485 0.02053 -0.00438 0.45447 D85 2.57179 0.00053 -0.02544 0.01838 -0.00714 2.56465 D86 2.62333 0.00012 -0.02394 0.02279 -0.00119 2.62214 D87 -1.62963 -0.00210 -0.02650 0.01416 -0.01228 -1.64191 D88 0.48331 -0.00182 -0.02709 0.01201 -0.01504 0.46827 D89 0.49170 0.00045 -0.02324 0.00318 -0.01988 0.47181 D90 2.52192 -0.00177 -0.02580 -0.00545 -0.03097 2.49095 D91 -1.64833 -0.00149 -0.02639 -0.00760 -0.03373 -1.68206 D92 -0.70172 0.00096 -0.00107 -0.00792 -0.00900 -0.71072 D93 -2.71254 0.00014 -0.00213 -0.00221 -0.00445 -2.71699 D94 1.46519 -0.00005 -0.00292 -0.01053 -0.01347 1.45172 D95 1.41995 -0.00017 -0.00127 -0.01176 -0.01313 1.40682 D96 -0.59087 -0.00099 -0.00233 -0.00605 -0.00858 -0.59945 D97 -2.69632 -0.00118 -0.00312 -0.01436 -0.01761 -2.71392 D98 -2.85018 0.00076 -0.00425 -0.01341 -0.01758 -2.86776 D99 1.42218 -0.00007 -0.00531 -0.00769 -0.01303 1.40915 D100 -0.68327 -0.00025 -0.00610 -0.01601 -0.02205 -0.70532 D101 -3.10916 -0.00068 -0.00475 -0.04666 -0.05140 3.12262 D102 0.04168 -0.00068 -0.00402 -0.03303 -0.03701 0.00467 D103 -0.01558 0.00014 -0.00140 -0.02566 -0.02699 -0.04258 D104 3.13526 0.00014 -0.00066 -0.01202 -0.01260 3.12265 D105 -0.00886 0.00048 0.00260 0.03369 0.03633 0.02747 D106 3.12357 0.00049 0.00190 0.02021 0.02218 -3.13743 D107 -3.13786 0.00027 0.00264 0.03594 0.03858 -3.09928 D108 -0.00543 0.00028 0.00194 0.02246 0.02443 0.01901 Item Value Threshold Converged? Maximum Force 0.068076 0.002500 NO RMS Force 0.010832 0.001667 NO Maximum Displacement 1.154124 0.010000 NO RMS Displacement 0.272742 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892234 0.000000 3 P 2.872838 3.862021 0.000000 4 O 1.642485 1.633984 3.082251 0.000000 5 O 1.636553 3.416643 1.657709 2.560615 0.000000 6 O 3.991985 1.590273 5.002066 2.442137 4.778682 7 O 1.585594 4.078344 3.289649 2.490142 2.566987 8 O 3.200796 1.588966 4.887415 2.579969 3.943056 9 O 4.064912 5.342525 1.596588 4.614777 2.565742 10 O 3.660415 3.452700 1.583749 3.390338 2.507319 11 O 9.643888 7.118147 10.598159 8.155563 10.494781 12 O 8.640524 6.213494 9.069443 7.018577 9.323540 13 O 6.355635 4.295389 7.620181 4.897785 7.408970 14 O 1.478266 3.345860 4.117989 2.624363 2.578757 15 O 3.636252 1.492885 3.477536 2.613055 3.463403 16 O 3.068592 4.193304 1.482855 3.039173 2.553192 17 O 9.962799 7.909240 11.548090 8.694027 11.130314 18 N 9.495097 8.392321 11.908123 8.880527 10.901377 19 N 7.709535 5.818703 9.454303 6.511679 8.928757 20 N 9.477316 7.855223 11.525853 8.503728 10.799124 21 C 5.360873 2.635173 6.047320 3.825977 5.971528 22 C 7.630637 5.492638 8.976473 6.225632 8.707522 23 C 6.331554 3.906352 7.069249 4.739337 7.100094 24 C 8.248923 5.732952 9.271806 6.775241 9.110441 25 C 7.777522 5.177889 8.368717 6.192589 8.457205 26 C 9.073628 7.199691 10.870095 7.919461 10.313575 27 C 8.712910 7.369458 10.966107 7.921869 10.086641 28 C 6.744888 5.150516 8.764138 5.736572 8.048186 29 C 7.283282 6.024952 9.565944 6.525195 8.659292 30 H 2.111673 4.245809 2.746020 2.659569 2.559897 31 H 2.671587 2.188235 4.730927 2.597770 3.507577 32 H 4.370797 5.514965 2.176639 4.997858 2.748948 33 H 3.608737 2.652485 2.235733 2.926228 2.859303 34 H 9.966306 7.579201 11.142838 8.539255 10.934112 35 H 9.461201 6.999368 9.995958 7.857830 10.190559 36 H 10.477643 9.318210 12.864791 9.823794 11.888388 37 H 9.205739 8.385536 11.750571 8.758987 10.641336 38 H 5.614968 2.827860 5.775039 4.090643 5.931089 39 H 5.695217 2.936699 6.636411 4.318046 6.345247 40 H 8.359108 6.362018 9.656285 6.940554 9.471563 41 H 6.301535 4.121760 6.768357 4.673021 7.006597 42 H 8.035960 5.445917 9.146305 6.652723 8.856528 43 H 7.989316 5.223609 8.326310 6.420990 8.482763 44 H 5.709269 4.113102 7.683450 4.656096 6.993556 45 H 6.796139 5.890398 9.261891 6.266299 8.206016 6 7 8 9 10 6 O 0.000000 7 O 4.799605 0.000000 8 O 2.525006 4.580812 0.000000 9 O 6.567840 4.332252 6.213177 0.000000 10 O 4.637418 4.507658 4.546981 2.460574 0.000000 11 O 5.743449 10.318272 7.295562 12.125889 9.915862 12 O 4.749419 9.108235 6.953419 10.568426 8.445565 13 O 2.755903 6.834274 4.672618 9.210581 7.320378 14 O 4.479383 2.649710 2.894412 5.115893 4.678843 15 O 2.602059 4.856978 2.622064 4.785633 2.497187 16 O 4.943732 2.814428 5.387285 2.575900 2.727073 17 O 6.563669 10.506894 7.711863 13.122680 11.141280 18 N 7.639965 10.063470 7.455204 13.351793 11.822255 19 N 4.551729 8.282239 5.565922 11.022450 9.160065 20 N 6.768607 10.039441 7.264684 13.061276 11.284609 21 C 1.453045 6.233936 3.341157 7.558612 5.371191 22 C 4.022521 8.155375 5.635205 10.559774 8.594888 23 C 2.393990 6.925091 4.617557 8.621630 6.544686 24 C 4.367680 8.962530 5.912998 10.807783 8.631306 25 C 3.789258 8.441967 5.753023 9.875721 7.663667 26 C 5.955931 9.634858 6.845038 12.434161 10.549549 27 C 6.476802 9.293900 6.592443 12.458038 10.820530 28 C 4.125486 7.361124 4.652318 10.298322 8.583641 29 C 5.231625 7.900200 5.231552 11.045698 9.464547 30 H 4.925294 0.992925 5.041817 3.773205 4.088795 31 H 3.287357 4.100820 0.994990 5.946049 4.636767 32 H 6.870373 4.894224 6.222005 0.972389 2.569627 33 H 3.738675 4.575218 3.882970 3.412471 1.010083 34 H 6.191015 10.595067 7.621125 12.694468 10.549330 35 H 5.530848 9.952995 7.604285 11.500703 9.348207 36 H 8.493347 11.013877 8.419893 14.323840 12.760571 37 H 7.781111 9.746516 7.350136 13.144003 11.758187 38 H 2.086242 6.533638 3.778784 7.202387 4.879082 39 H 2.078865 6.729181 3.108759 8.105419 5.896730 40 H 4.827387 8.721653 6.612209 11.248107 9.348278 41 H 2.644625 6.697383 5.119351 8.307844 6.343869 42 H 4.286479 8.914748 5.393685 10.645777 8.427480 43 H 4.056344 8.790315 5.816821 9.760885 7.433553 44 H 3.115742 6.350344 3.724755 9.221502 7.533033 45 H 5.353372 7.429755 4.913216 10.677769 9.258174 11 12 13 14 15 11 O 0.000000 12 O 2.640042 0.000000 13 O 3.585004 3.055097 0.000000 14 O 9.804693 9.188391 6.649563 0.000000 15 O 7.631977 6.541884 5.249068 4.239824 0.000000 16 O 10.435389 8.710417 7.279576 4.523838 4.134384 17 O 2.692624 4.704258 4.057751 9.859291 8.824487 18 N 6.793713 8.436169 6.189093 8.781821 9.647706 19 N 3.325011 4.414218 2.349509 7.582388 6.896739 20 N 4.656060 6.448856 4.719449 9.072658 8.990323 21 C 4.595299 3.696572 2.420437 5.764789 3.100808 22 C 2.487329 2.952064 1.411472 7.773360 6.392195 23 C 3.621178 2.387107 1.440530 6.809014 4.486182 24 C 1.403767 2.408589 2.370642 8.408076 6.321916 25 C 2.404309 1.408570 2.378616 8.185434 5.532937 26 C 3.380036 5.104250 3.651215 8.859045 8.242013 27 C 5.550290 7.087034 4.860308 8.159983 8.598800 28 C 4.538471 5.347844 2.677202 6.453277 6.383120 29 C 5.550744 6.652291 4.031896 6.741290 7.309583 30 H 10.469404 9.030850 7.024150 3.432884 4.797525 31 H 8.190887 7.851238 5.421767 2.016408 3.178786 32 H 12.380518 10.953866 9.585225 5.203970 4.836764 33 H 8.912260 7.487881 6.398678 4.570702 1.571049 34 H 0.986963 3.382156 3.810124 10.035063 8.236607 35 H 2.027370 0.974629 3.558997 9.923245 7.358454 36 H 7.047844 8.860442 6.837662 9.786667 10.553107 37 H 7.601494 9.080668 6.613689 8.387320 9.689244 38 H 5.088645 3.901466 3.380477 6.156930 2.729495 39 H 4.375621 4.134209 2.694674 5.828522 3.447301 40 H 2.574278 2.883516 2.078135 8.582627 7.259981 41 H 4.332967 2.437598 2.060832 6.994244 4.610512 42 H 2.082327 3.347915 2.817707 8.044828 6.003984 43 H 2.887764 2.078149 3.295520 8.399362 5.299170 44 H 4.860425 5.170736 2.236291 5.515347 5.396769 45 H 6.527189 7.466878 4.667642 6.086299 7.228023 16 17 18 19 20 16 O 0.000000 17 O 11.298630 0.000000 18 N 11.831045 4.572569 0.000000 19 N 9.238421 2.285528 4.054307 0.000000 20 N 11.354058 2.288772 2.285353 2.383203 0.000000 21 C 6.078186 5.867432 7.638590 4.172454 6.444785 22 C 8.683704 2.676340 5.532296 1.483240 3.708079 23 C 6.820175 4.944060 7.420071 3.529095 5.895300 24 C 9.143641 3.005877 6.353708 2.548635 4.439795 25 C 8.195196 4.422866 7.673381 3.706688 5.853723 26 C 10.656665 1.240909 3.540473 1.421270 1.355260 27 C 10.849785 3.476126 1.357909 2.696625 1.326830 28 C 8.616704 3.525890 3.624452 1.359498 2.768234 29 C 9.476334 4.027047 2.418415 2.364336 2.426784 30 H 1.952637 10.860296 10.775227 8.688628 10.582495 31 H 5.278797 8.415541 7.690131 6.212688 7.760130 32 H 3.420654 13.402434 13.511898 11.300614 13.287733 33 H 3.060000 10.181884 11.037926 8.244353 10.398000 34 H 10.942906 1.775935 6.104925 2.966357 3.887807 35 H 9.658830 4.222036 8.302811 4.413024 6.188758 36 H 12.756544 4.630827 1.011149 4.594101 2.438753 37 H 11.695672 5.478423 1.008690 4.666979 3.206422 38 H 5.910967 6.711115 8.675669 5.183558 7.442330 39 H 6.828113 5.495802 6.999472 3.814510 5.899395 40 H 9.223787 2.514877 5.877112 2.086024 3.897092 41 H 6.338440 5.687867 8.244080 4.348501 6.716138 42 H 9.184430 3.328142 6.032423 2.637357 4.340836 43 H 8.308846 5.182354 8.340839 4.530378 6.586567 44 H 7.540418 4.356586 4.561101 2.073299 3.848465 45 H 9.233767 5.110846 2.707489 3.352474 3.406735 21 22 23 24 25 21 C 0.000000 22 C 3.394675 0.000000 23 C 1.524647 2.350652 0.000000 24 C 3.267415 1.547677 2.404490 0.000000 25 C 2.556553 2.382565 1.534421 1.541921 0.000000 26 C 5.466599 2.467419 4.742787 3.169479 4.575086 27 C 6.392534 4.175875 6.088629 5.037566 6.331690 28 C 4.117627 2.493538 3.884174 3.535853 4.465096 29 C 5.341056 3.740931 5.235462 4.703690 5.767001 30 H 6.303196 8.397572 6.955716 9.136145 8.457440 31 H 4.275006 6.404199 5.485830 6.806772 6.686784 32 H 7.792123 10.891916 8.970767 11.056805 10.169974 33 H 4.378974 7.644147 5.577991 7.633083 6.669266 34 H 5.181438 2.487089 4.185078 1.926097 3.194771 35 H 4.422162 3.051922 3.140567 2.335971 1.910768 36 H 8.405255 6.030114 8.074342 6.798277 8.192541 37 H 7.947512 6.139950 7.854186 7.033583 8.265652 38 H 1.093832 4.291135 2.179741 3.893275 2.876852 39 H 1.096423 3.330020 2.168029 3.039542 2.793653 40 H 4.258088 1.095842 2.973137 2.171137 2.847818 41 H 2.153991 3.094826 1.094313 3.294422 2.170312 42 H 3.161989 2.170446 2.820483 1.101556 2.187314 43 H 2.648398 3.351471 2.204773 2.206967 1.100753 44 H 3.338699 2.641554 3.317558 3.645973 4.218018 45 H 5.691545 4.625539 5.808643 5.577455 6.513120 26 27 28 29 30 26 C 0.000000 27 C 2.323833 0.000000 28 C 2.422280 2.376535 0.000000 29 C 2.789428 1.432130 1.362006 0.000000 30 H 10.070023 9.927169 7.880278 8.542897 0.000000 31 H 7.468373 6.953257 5.162338 5.560000 4.691228 32 H 12.695283 12.653924 10.543316 11.242526 4.479341 33 H 9.623323 9.992952 7.731568 8.667968 4.244905 34 H 2.657243 4.915286 4.272717 5.129620 10.815023 35 H 4.835343 6.983739 5.518324 6.743530 9.920469 36 H 3.792046 2.030732 4.403440 3.317057 11.711195 37 H 4.376749 2.068531 3.974510 2.637127 10.519505 38 H 6.420869 7.434442 5.194097 6.403050 6.469736 39 H 5.022556 5.804048 3.688357 4.795551 6.925198 40 H 2.630265 4.561857 3.221194 4.344815 8.919656 41 H 5.548697 6.914827 4.688147 6.038466 6.593916 42 H 3.260371 4.781206 3.352769 4.391355 9.156607 43 H 5.354716 7.032550 5.191669 6.444014 8.765286 44 H 3.373751 3.396138 1.083232 2.159734 6.841609 45 H 3.873433 2.211469 2.134419 1.084380 8.160630 31 32 33 34 35 31 H 0.000000 32 H 5.926542 0.000000 33 H 4.159503 3.548468 0.000000 34 H 8.460834 12.959579 9.553937 0.000000 35 H 8.511208 11.863699 8.376871 2.744815 0.000000 36 H 8.684107 14.494268 11.956148 6.264550 8.626817 37 H 7.455193 13.288911 11.032797 6.967015 9.029608 38 H 4.708432 7.401253 3.871615 5.808734 4.679329 39 H 4.085892 8.233380 4.915596 4.893452 4.679456 40 H 7.347063 11.646307 8.413210 2.408327 2.825769 41 H 5.918269 8.754087 5.430992 4.910904 3.350317 42 H 6.296148 10.803934 7.430733 2.485667 3.325230 43 H 6.794549 9.978489 6.433929 3.798870 2.491362 44 H 4.251671 9.482325 6.698268 4.795981 5.527535 45 H 5.059799 10.840373 8.537066 6.166547 7.645244 36 37 38 39 40 36 H 0.000000 37 H 1.734455 0.000000 38 H 9.432945 8.991660 0.000000 39 H 7.769187 7.320676 1.793201 0.000000 40 H 6.245360 6.539142 5.082594 4.344716 0.000000 41 H 8.891956 8.647138 2.499114 3.068338 3.427643 42 H 6.536458 6.672637 3.788945 2.577920 3.041016 43 H 8.875172 8.923854 2.596543 2.779223 3.903841 44 H 5.402846 4.762932 4.425029 3.041409 3.472429 45 H 3.706252 2.509228 6.732532 5.143180 5.280451 41 42 43 44 45 41 H 0.000000 42 H 3.861731 0.000000 43 H 2.786979 2.449145 0.000000 44 H 4.051705 3.470416 4.896043 0.000000 45 H 6.569726 5.184856 7.132533 2.522561 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.559884 1.667851 0.391216 2 15 0 1.638901 -0.153664 -0.773654 3 15 0 5.357282 -0.563825 0.185835 4 8 0 2.463600 0.449743 0.501365 5 8 0 4.844385 0.933239 -0.307862 6 8 0 0.359976 -0.687633 0.006215 7 8 0 3.953824 1.857069 1.915393 8 8 0 1.125067 1.098002 -1.606793 9 8 0 6.925371 -0.555077 -0.114353 10 8 0 4.819549 -1.479643 -0.989061 11 8 0 -5.008702 -2.677575 -0.446147 12 8 0 -3.062820 -3.859268 0.890627 13 8 0 -2.214926 -0.924994 0.959388 14 8 0 3.101538 2.831827 -0.396407 15 8 0 2.398576 -1.192737 -1.529912 16 8 0 5.031588 -0.726364 1.623320 17 8 0 -6.188470 -0.387392 0.337071 18 7 0 -5.589520 4.090799 -0.366815 19 7 0 -4.045786 0.407925 0.333710 20 7 0 -5.908871 1.864712 0.039871 21 6 0 -0.537847 -1.632503 -0.636028 22 6 0 -3.596915 -0.963935 0.675057 23 6 0 -1.543663 -2.079364 0.419054 24 6 0 -3.779912 -1.999035 -0.460894 25 6 0 -2.645074 -2.991453 -0.137214 26 6 0 -5.449780 0.604174 0.232244 27 6 0 -5.054290 2.863969 -0.138048 28 6 0 -3.176044 1.433630 0.134429 29 6 0 -3.632789 2.690322 -0.124747 30 1 0 4.414192 1.029471 2.213793 31 1 0 1.695378 1.907210 -1.507126 32 1 0 7.142374 -0.382289 -1.046338 33 1 0 3.822769 -1.635985 -1.036558 34 1 0 -5.685225 -2.010484 -0.178937 35 1 0 -4.018053 -3.985867 0.744322 36 1 0 -6.589668 4.187976 -0.254199 37 1 0 -5.020641 4.923060 -0.332550 38 1 0 0.043200 -2.475058 -1.021974 39 1 0 -1.047295 -1.121016 -1.461248 40 1 0 -4.175160 -1.281926 1.549919 41 1 0 -1.017790 -2.579103 1.238347 42 1 0 -3.596495 -1.503243 -1.427318 43 1 0 -2.318720 -3.553648 -1.025520 44 1 0 -2.125615 1.180045 0.209833 45 1 0 -2.945565 3.512970 -0.288623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2619344 0.0613402 0.0528260 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3762.2212096597 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.30246833 A.U. after 12 cycles Convg = 0.9183D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.045383695 RMS 0.005686797 Step number 51 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 8.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00433 0.00599 0.00871 0.00955 Eigenvalues --- 0.01199 0.01320 0.01780 0.02040 0.02274 Eigenvalues --- 0.02460 0.02556 0.02630 0.02654 0.02872 Eigenvalues --- 0.02911 0.03235 0.03430 0.03639 0.03835 Eigenvalues --- 0.04367 0.04631 0.04885 0.05184 0.05353 Eigenvalues --- 0.05398 0.05602 0.05654 0.05932 0.06088 Eigenvalues --- 0.06353 0.06452 0.06620 0.07080 0.07439 Eigenvalues --- 0.07766 0.07996 0.08945 0.11752 0.12025 Eigenvalues --- 0.12425 0.13462 0.13816 0.14300 0.14443 Eigenvalues --- 0.14916 0.15351 0.15600 0.15930 0.15991 Eigenvalues --- 0.16000 0.16043 0.16086 0.16313 0.16709 Eigenvalues --- 0.16832 0.17067 0.17129 0.17840 0.17969 Eigenvalues --- 0.18619 0.18996 0.19291 0.20255 0.20456 Eigenvalues --- 0.21878 0.22153 0.22452 0.22600 0.22731 Eigenvalues --- 0.23771 0.24495 0.24599 0.24922 0.24992 Eigenvalues --- 0.25343 0.26054 0.27340 0.28789 0.29899 Eigenvalues --- 0.31353 0.33770 0.33975 0.34259 0.34302 Eigenvalues --- 0.34381 0.34582 0.36974 0.37834 0.39793 Eigenvalues --- 0.40204 0.42237 0.44783 0.45978 0.48200 Eigenvalues --- 0.48453 0.49545 0.50309 0.51497 0.53058 Eigenvalues --- 0.53146 0.55273 0.56781 0.58898 0.61064 Eigenvalues --- 0.61437 0.61755 0.66312 0.68003 0.71037 Eigenvalues --- 0.73495 0.76885 0.77427 0.78144 0.81091 Eigenvalues --- 0.86861 0.90280 0.92414 0.95205 0.96999 Eigenvalues --- 0.97865 0.99748 0.99962 1.00256 1.03256 Eigenvalues --- 1.09330 1.24491 6.38510 8.730621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.472 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.72975 0.18422 0.42572 -0.33970 Cosine: 0.826 > 0.710 Length: 0.927 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06067635 RMS(Int)= 0.00106597 Iteration 2 RMS(Cart)= 0.00166527 RMS(Int)= 0.00007945 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00007944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10385 0.00790 -0.00152 0.00681 0.00529 3.10913 R2 3.09264 0.00397 0.00002 -0.00903 -0.00901 3.08362 R3 2.99634 -0.00426 0.00471 -0.00065 0.00406 3.00040 R4 2.79352 -0.00340 -0.00112 -0.00115 -0.00227 2.79124 R5 3.08778 0.00304 -0.00314 -0.01022 -0.01336 3.07443 R6 3.00518 -0.00073 -0.00092 -0.00471 -0.00562 2.99956 R7 3.00271 0.00262 0.00205 0.00003 0.00208 3.00479 R8 2.82114 -0.00798 0.00216 -0.00040 0.00176 2.82290 R9 3.13262 0.01034 0.00292 0.00817 0.01109 3.14371 R10 3.01711 -0.00146 0.00241 -0.00005 0.00236 3.01948 R11 2.99285 -0.01116 0.00133 -0.00718 -0.00585 2.98700 R12 2.80219 -0.00066 0.00019 -0.00176 -0.00157 2.80062 R13 2.74586 0.00033 -0.00097 0.00022 -0.00074 2.74511 R14 1.87636 0.00096 -0.00233 -0.00049 -0.00282 1.87353 R15 1.88026 -0.00552 -0.00037 -0.00319 -0.00356 1.87670 R16 1.83755 -0.00016 0.00027 -0.00035 -0.00008 1.83747 R17 1.90878 -0.00583 -0.00167 0.00550 0.00383 1.91261 R18 2.65274 -0.00204 0.00091 -0.00172 -0.00081 2.65193 R19 1.86509 0.00063 -0.00094 0.00019 -0.00075 1.86434 R20 2.66181 0.00130 0.00382 -0.00240 0.00143 2.66324 R21 1.84178 0.00273 0.00133 0.00191 0.00324 1.84503 R22 2.66730 -0.00063 0.00327 -0.00436 -0.00099 2.66631 R23 2.72221 0.00086 -0.00190 0.00157 -0.00043 2.72177 R24 2.34498 -0.00210 -0.00126 -0.00038 -0.00164 2.34334 R25 2.56608 0.00001 -0.00045 0.00089 0.00044 2.56651 R26 1.91080 -0.00075 -0.00035 0.00011 -0.00024 1.91056 R27 1.90615 -0.00072 -0.00042 0.00030 -0.00012 1.90603 R28 2.80292 -0.00278 -0.00349 0.00170 -0.00179 2.80113 R29 2.68581 0.00188 0.00049 0.00136 0.00184 2.68765 R30 2.56908 0.00004 0.00181 -0.00093 0.00089 2.56997 R31 2.56107 0.00003 0.00018 -0.00003 0.00013 2.56120 R32 2.50735 -0.00060 -0.00142 0.00086 -0.00058 2.50677 R33 2.88116 -0.00125 0.00116 -0.00325 -0.00209 2.87907 R34 2.06704 -0.00005 0.00080 -0.00130 -0.00050 2.06655 R35 2.07194 -0.00050 -0.00049 -0.00003 -0.00051 2.07143 R36 2.92469 0.00031 0.00147 -0.00036 0.00128 2.92597 R37 2.07084 -0.00030 -0.00057 0.00020 -0.00037 2.07048 R38 2.89963 -0.00045 -0.00596 0.00369 -0.00244 2.89719 R39 2.06795 -0.00022 0.00084 -0.00094 -0.00011 2.06784 R40 2.91381 -0.00085 0.00178 -0.00028 0.00149 2.91530 R41 2.08164 0.00036 -0.00032 0.00007 -0.00025 2.08139 R42 2.08012 0.00044 0.00011 0.00118 0.00129 2.08142 R43 2.70633 -0.00000 0.00130 -0.00129 0.00001 2.70634 R44 2.57382 -0.00094 -0.00034 -0.00026 -0.00058 2.57324 R45 2.04701 -0.00052 0.00236 -0.00218 0.00018 2.04719 R46 2.04918 -0.00085 -0.00094 0.00062 -0.00032 2.04886 A1 1.79222 0.04538 0.01053 0.02722 0.03776 1.82998 A2 1.76182 -0.00265 -0.01019 0.00144 -0.00877 1.75305 A3 1.99625 -0.02150 0.00030 -0.02590 -0.02566 1.97059 A4 1.84334 -0.01640 0.01284 -0.01329 -0.00047 1.84287 A5 1.94895 -0.00061 -0.01162 0.01093 -0.00059 1.94836 A6 2.08890 0.00244 0.00070 0.00292 0.00347 2.09237 A7 1.71857 0.00204 0.00135 0.00670 0.00821 1.72677 A8 1.85611 -0.00977 0.00372 -0.01575 -0.01210 1.84401 A9 1.97739 0.00982 -0.00843 0.01331 0.00479 1.98218 A10 1.83544 0.00383 -0.00242 0.00953 0.00703 1.84247 A11 2.00861 -0.00436 -0.00508 0.00354 -0.00161 2.00700 A12 2.03444 -0.00170 0.01057 -0.01519 -0.00496 2.02948 A13 1.81619 -0.00467 0.00340 -0.00201 0.00125 1.81744 A14 1.76831 0.01489 -0.00088 0.00500 0.00389 1.77221 A15 1.89625 -0.00407 0.00900 -0.01933 -0.01049 1.88576 A16 1.76926 -0.00322 -0.01526 0.02046 0.00522 1.77448 A17 1.98077 0.00115 -0.00441 0.00719 0.00305 1.98382 A18 2.19098 -0.00337 0.00781 -0.01004 -0.00205 2.18894 A19 2.16327 0.01676 -0.00299 0.03169 0.02870 2.19197 A20 2.11882 0.02632 -0.02183 0.01191 -0.00992 2.10890 A21 2.09267 0.00037 -0.00021 0.00841 0.00820 2.10087 A22 1.88033 0.00276 -0.00487 0.00771 0.00284 1.88317 A23 1.98533 -0.00112 0.00709 -0.00732 -0.00023 1.98511 A24 1.98271 -0.00122 0.00002 -0.00511 -0.00509 1.97762 A25 2.04817 0.00130 0.02284 -0.03260 -0.00976 2.03841 A26 1.85058 -0.00253 -0.00027 -0.00610 -0.00636 1.84422 A27 1.83502 -0.00161 -0.00550 -0.00286 -0.00836 1.82666 A28 1.93754 -0.00043 -0.00116 0.00205 0.00081 1.93836 A29 2.04647 0.00005 0.00066 -0.00319 -0.00256 2.04391 A30 2.11464 -0.00019 0.00138 -0.00341 -0.00205 2.11259 A31 2.06549 0.00009 0.00044 -0.00281 -0.00239 2.06310 A32 2.02984 0.00079 -0.00049 0.00241 0.00174 2.03158 A33 2.13879 -0.00072 0.00111 -0.00348 -0.00254 2.13625 A34 2.11453 -0.00007 -0.00009 0.00091 0.00059 2.11512 A35 2.09594 -0.00007 -0.00004 0.00045 0.00031 2.09624 A36 1.86747 0.00182 -0.00843 0.00899 0.00056 1.86803 A37 1.90563 -0.00019 0.00409 -0.00305 0.00110 1.90673 A38 1.89274 -0.00055 0.00096 0.00039 0.00132 1.89407 A39 1.94856 -0.00180 0.00000 -0.00186 -0.00187 1.94669 A40 1.92948 0.00097 0.00349 -0.00187 0.00157 1.93105 A41 1.91835 -0.00020 -0.00018 -0.00230 -0.00249 1.91586 A42 1.89352 0.00012 0.00000 -0.00011 -0.00018 1.89334 A43 1.85675 -0.00051 -0.00459 0.00270 -0.00172 1.85503 A44 1.94318 0.00016 -0.00103 -0.00136 -0.00245 1.94073 A45 1.99752 0.00021 0.00410 -0.00130 0.00275 2.00027 A46 1.86756 -0.00064 0.00034 -0.00242 -0.00204 1.86553 A47 1.90657 0.00067 0.00110 0.00243 0.00350 1.91007 A48 1.90934 0.00078 -0.00228 -0.00081 -0.00299 1.90635 A49 1.85234 0.00066 0.00232 0.00251 0.00465 1.85698 A50 1.88500 -0.00051 0.00381 -0.00340 0.00054 1.88553 A51 1.97891 -0.00170 0.00065 -0.00562 -0.00493 1.97398 A52 1.91232 0.00052 -0.00682 0.00825 0.00136 1.91368 A53 1.92293 0.00029 0.00269 -0.00118 0.00160 1.92454 A54 2.00322 -0.00059 -0.00292 -0.00270 -0.00565 1.99757 A55 1.90809 -0.00052 0.00130 -0.00436 -0.00308 1.90501 A56 1.95253 0.00036 -0.00269 0.00256 -0.00009 1.95244 A57 1.76131 0.00088 -0.00164 0.00683 0.00525 1.76656 A58 1.89993 -0.00009 0.00054 0.00163 0.00218 1.90211 A59 1.92976 -0.00000 0.00597 -0.00390 0.00201 1.93177 A60 1.89079 0.00086 -0.00094 0.00620 0.00535 1.89614 A61 1.90862 -0.00004 0.00026 0.00164 0.00193 1.91055 A62 1.94136 -0.00030 -0.00105 0.00114 0.00008 1.94144 A63 1.79447 -0.00087 -0.00275 0.00181 -0.00122 1.79325 A64 1.96420 0.00006 -0.00072 -0.00520 -0.00588 1.95833 A65 1.95792 0.00028 0.00501 -0.00511 -0.00003 1.95789 A66 2.06199 -0.00022 -0.00038 -0.00070 -0.00107 2.06092 A67 2.15743 0.00060 -0.00023 0.00168 0.00146 2.15888 A68 2.06371 -0.00038 0.00065 -0.00107 -0.00050 2.06321 A69 2.03660 0.00039 0.00101 -0.00024 0.00081 2.03741 A70 2.09710 -0.00072 -0.00136 0.00017 -0.00116 2.09595 A71 2.14926 0.00033 0.00020 0.00016 0.00033 2.14959 A72 2.10539 -0.00018 -0.00095 0.00020 -0.00078 2.10460 A73 2.01923 0.00028 0.00029 -0.00082 -0.00056 2.01866 A74 2.15848 -0.00010 0.00067 0.00069 0.00133 2.15981 A75 2.03365 0.00041 0.00072 0.00006 0.00075 2.03439 A76 2.13608 -0.00010 -0.00243 0.00076 -0.00169 2.13439 A77 2.11321 -0.00031 0.00174 -0.00076 0.00095 2.11416 D1 -1.28832 -0.02063 -0.03208 0.04128 0.00931 -1.27901 D2 3.09352 -0.01517 -0.04548 0.04730 0.00190 3.09541 D3 0.82640 -0.00271 -0.03929 0.05886 0.01939 0.84578 D4 -0.77030 -0.01041 0.02733 -0.01079 0.01664 -0.75366 D5 1.06869 -0.00241 0.02431 -0.00377 0.02044 1.08913 D6 -2.91708 -0.01247 0.02654 -0.00239 0.02415 -2.89292 D7 1.14452 0.02304 0.03304 0.02161 0.05469 1.19921 D8 -0.71665 -0.02022 0.02173 -0.00441 0.01725 -0.69940 D9 -2.93169 -0.00614 0.02536 -0.00961 0.01579 -2.91590 D10 -2.68500 0.00411 0.02071 -0.01913 0.00156 -2.68344 D11 -0.78927 0.00645 0.01950 -0.01053 0.00887 -0.78040 D12 1.46788 0.00363 0.02943 -0.03326 -0.00372 1.46416 D13 -2.85927 -0.00624 -0.01776 0.07097 0.05322 -2.80605 D14 1.51134 0.00251 -0.02170 0.08307 0.06151 1.57285 D15 -0.75194 0.00480 -0.02908 0.09269 0.06344 -0.68850 D16 0.47478 0.00080 -0.02145 0.02820 0.00691 0.48169 D17 2.28635 0.00103 -0.01924 0.03355 0.01420 2.30055 D18 -1.74886 -0.00281 -0.02074 0.03513 0.01434 -1.73452 D19 -2.63045 0.01173 -0.01492 -0.01863 -0.03342 -2.66387 D20 1.82161 0.01179 0.00109 -0.04147 -0.04057 1.78104 D21 -0.51495 0.00850 -0.01350 -0.02095 -0.03438 -0.54932 D22 -1.00820 -0.00806 0.00763 -0.03233 -0.02477 -1.03297 D23 0.82222 0.00553 0.00242 -0.02115 -0.01862 0.80360 D24 -3.06629 -0.00084 -0.00296 -0.01148 -0.01448 -3.08077 D25 -1.25594 0.00215 -0.01559 0.10368 0.08804 -1.16791 D26 -3.12406 0.00390 -0.01446 0.09890 0.08420 -3.03986 D27 0.88961 0.00863 0.00109 0.07422 0.07561 0.96522 D28 3.01698 -0.00095 0.00796 0.00216 0.01013 3.02711 D29 0.90549 0.00024 0.01065 0.00081 0.01142 0.91691 D30 -1.18454 0.00091 0.00786 0.00513 0.01301 -1.17153 D31 0.66733 0.00014 -0.02049 0.02662 0.00609 0.67342 D32 2.63104 0.00057 -0.02336 0.03074 0.00741 2.63845 D33 -1.50862 0.00044 -0.01670 0.02443 0.00774 -1.50088 D34 2.53533 -0.00019 0.02896 -0.06319 -0.03431 2.50103 D35 0.59188 0.00041 0.03259 -0.06925 -0.03656 0.55532 D36 -1.58027 0.00029 0.02673 -0.06468 -0.03796 -1.61823 D37 -2.45046 -0.00018 -0.00855 0.00575 -0.00280 -2.45325 D38 -0.29344 -0.00016 -0.00637 0.00573 -0.00062 -0.29406 D39 1.78207 0.00043 -0.00837 0.00956 0.00121 1.78328 D40 2.03666 -0.00110 0.00039 0.00278 0.00321 2.03986 D41 -0.10439 0.00010 -0.00049 0.00849 0.00805 -0.09635 D42 -2.16619 -0.00034 -0.00689 0.01025 0.00346 -2.16273 D43 0.15044 -0.00008 -0.00253 0.01075 0.00822 0.15866 D44 -3.01327 0.00012 -0.00750 0.01508 0.00758 -3.00570 D45 2.93109 -0.00019 0.00560 -0.01869 -0.01308 2.91800 D46 -0.23263 0.00001 0.00062 -0.01435 -0.01373 -0.24636 D47 -2.96690 -0.00029 0.01925 -0.02835 -0.00902 -2.97591 D48 1.24624 0.00013 0.02249 -0.03087 -0.00844 1.23779 D49 -0.86853 -0.00040 0.01822 -0.03139 -0.01316 -0.88169 D50 0.16742 -0.00065 0.02795 -0.05290 -0.02489 0.14252 D51 -1.90264 -0.00023 0.03118 -0.05542 -0.02432 -1.92696 D52 2.26578 -0.00076 0.02692 -0.05595 -0.02904 2.23674 D53 -0.08911 -0.00019 0.00424 -0.00173 0.00241 -0.08670 D54 3.04114 0.00014 0.00586 -0.01111 -0.00537 3.03577 D55 3.05965 0.00017 -0.00440 0.02247 0.01809 3.07774 D56 -0.09328 0.00050 -0.00278 0.01309 0.01031 -0.08297 D57 -3.09540 0.00007 -0.00058 0.00972 0.00901 -3.08639 D58 0.03248 -0.00008 -0.00768 0.01548 0.00770 0.04018 D59 0.03856 -0.00030 0.00839 -0.01600 -0.00761 0.03096 D60 -3.11674 -0.00046 0.00129 -0.01024 -0.00892 -3.12566 D61 -3.07521 0.00001 -0.00290 -0.01117 -0.01414 -3.08935 D62 0.07839 -0.00033 -0.00462 -0.00123 -0.00587 0.07252 D63 3.10628 0.00015 0.00150 -0.00325 -0.00174 3.10455 D64 -0.01246 -0.00004 0.00668 -0.00773 -0.00105 -0.01351 D65 0.98853 0.00041 0.01094 -0.02290 -0.01187 0.97666 D66 3.05219 0.00070 0.01273 -0.02384 -0.01115 3.04105 D67 -1.07484 0.00026 0.01159 -0.02317 -0.01155 -1.08639 D68 3.07256 0.00029 0.01074 -0.02204 -0.01126 3.06131 D69 -1.14696 0.00058 0.01252 -0.02297 -0.01053 -1.15749 D70 1.00920 0.00014 0.01139 -0.02230 -0.01094 0.99826 D71 -1.06926 -0.00053 0.01292 -0.02762 -0.01464 -1.08390 D72 0.99441 -0.00024 0.01471 -0.02856 -0.01392 0.98049 D73 -3.13262 -0.00068 0.01357 -0.02789 -0.01432 3.13624 D74 2.60820 0.00024 0.00908 -0.01847 -0.00940 2.59880 D75 0.55917 0.00059 0.00991 -0.01627 -0.00639 0.55277 D76 -1.47163 0.00021 0.00377 -0.01576 -0.01202 -1.48365 D77 -1.58427 0.00017 0.00832 -0.01752 -0.00917 -1.59344 D78 2.64988 0.00052 0.00916 -0.01532 -0.00616 2.64372 D79 0.61909 0.00014 0.00302 -0.01481 -0.01179 0.60730 D80 0.50886 -0.00002 0.01233 -0.01972 -0.00740 0.50147 D81 -1.54017 0.00032 0.01317 -0.01753 -0.00439 -1.54456 D82 2.71222 -0.00006 0.00703 -0.01702 -0.01002 2.70220 D83 -1.56466 0.00015 0.00841 -0.02473 -0.01631 -1.58097 D84 0.45447 0.00005 0.00694 -0.01947 -0.01250 0.44197 D85 2.56465 -0.00012 0.01087 -0.02714 -0.01628 2.54837 D86 2.62214 -0.00026 0.00928 -0.02212 -0.01282 2.60932 D87 -1.64191 -0.00036 0.00781 -0.01686 -0.00902 -1.65092 D88 0.46827 -0.00053 0.01174 -0.02453 -0.01280 0.45547 D89 0.47181 0.00007 0.01573 -0.02795 -0.01225 0.45956 D90 2.49095 -0.00003 0.01426 -0.02268 -0.00844 2.48250 D91 -1.68206 -0.00020 0.01819 -0.03035 -0.01222 -1.69428 D92 -0.71072 0.00066 -0.00901 0.03158 0.02256 -0.68817 D93 -2.71699 0.00013 -0.00665 0.02295 0.01627 -2.70072 D94 1.45172 0.00045 -0.00664 0.03068 0.02405 1.47576 D95 1.40682 0.00023 -0.01265 0.03017 0.01749 1.42431 D96 -0.59945 -0.00030 -0.01028 0.02155 0.01120 -0.58825 D97 -2.71392 0.00001 -0.01027 0.02927 0.01897 -2.69495 D98 -2.86776 0.00057 -0.01052 0.03395 0.02343 -2.84433 D99 1.40915 0.00004 -0.00816 0.02532 0.01714 1.42629 D100 -0.70532 0.00035 -0.00815 0.03305 0.02492 -0.68040 D101 3.12262 -0.00002 0.00414 0.00027 0.00446 3.12708 D102 0.00467 -0.00005 0.00670 -0.00260 0.00407 0.00874 D103 -0.04258 0.00019 -0.00116 0.00489 0.00378 -0.03880 D104 3.12265 0.00017 0.00140 0.00202 0.00339 3.12605 D105 0.02747 -0.00004 -0.00639 0.00708 0.00068 0.02815 D106 -3.13743 -0.00001 -0.00888 0.00993 0.00102 -3.13641 D107 -3.09928 0.00012 0.00128 0.00086 0.00212 -3.09716 D108 0.01901 0.00015 -0.00121 0.00371 0.00246 0.02147 Item Value Threshold Converged? Maximum Force 0.045384 0.002500 NO RMS Force 0.005687 0.001667 NO Maximum Displacement 0.313481 0.010000 NO RMS Displacement 0.060598 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.910239 0.000000 3 P 2.865782 3.899940 0.000000 4 O 1.645283 1.626916 3.114765 0.000000 5 O 1.631783 3.478471 1.663577 2.597274 0.000000 6 O 4.003335 1.587299 5.053744 2.443093 4.836280 7 O 1.587742 4.075477 3.290838 2.484922 2.564399 8 O 3.209981 1.590068 4.894587 2.563432 3.970680 9 O 4.070918 5.385739 1.597839 4.651421 2.572654 10 O 3.632891 3.470195 1.580651 3.393449 2.513571 11 O 9.657672 7.111385 10.632275 8.151257 10.546598 12 O 8.638415 6.217080 9.117176 7.011716 9.377870 13 O 6.358799 4.279608 7.673565 4.897624 7.452702 14 O 1.477063 3.353253 4.111217 2.603932 2.573236 15 O 3.660418 1.493815 3.526682 2.611896 3.548200 16 O 3.055591 4.214091 1.482026 3.067940 2.547826 17 O 9.983012 7.886381 11.591135 8.700384 11.170973 18 N 9.534190 8.356390 11.937085 8.897984 10.920987 19 N 7.732315 5.793983 9.497793 6.521091 8.967782 20 N 9.508753 7.824607 11.563988 8.517527 10.830890 21 C 5.374884 2.638431 6.076842 3.819113 6.028537 22 C 7.641316 5.476427 9.025241 6.227867 8.752106 23 C 6.333049 3.906259 7.117159 4.732850 7.153539 24 C 8.266710 5.725469 9.308010 6.774861 9.163318 25 C 7.780090 5.174827 8.403201 6.181748 8.508694 26 C 9.099540 7.173723 10.912392 7.930243 10.351592 27 C 8.748731 7.337043 11.000363 7.938130 10.113292 28 C 6.772737 5.124096 8.803563 5.749104 8.082155 29 C 7.318790 5.994666 9.599875 6.541530 8.686177 30 H 2.114562 4.261834 2.747481 2.682995 2.554275 31 H 2.677883 2.187679 4.713081 2.579846 3.507419 32 H 4.381060 5.557682 2.174418 5.030210 2.762272 33 H 3.522873 2.616851 2.228242 2.880832 2.816660 34 H 9.976802 7.562560 11.175357 8.532938 10.977618 35 H 9.451940 6.992396 10.038964 7.842532 10.237925 36 H 10.515716 9.282258 12.895633 9.840870 11.908881 37 H 9.247836 8.351335 11.779113 8.778817 10.657963 38 H 5.616291 2.839561 5.785855 4.067678 5.984627 39 H 5.734291 2.937140 6.655228 4.325423 6.406358 40 H 8.356756 6.344336 9.710632 6.937322 9.510581 41 H 6.288482 4.128905 6.830063 4.662449 7.060097 42 H 8.078336 5.449588 9.184061 6.668224 8.923252 43 H 7.983586 5.212815 8.337885 6.396159 8.525334 44 H 5.734918 4.092337 7.725468 4.668373 7.030724 45 H 6.837627 5.862014 9.293085 6.286581 8.228900 6 7 8 9 10 6 O 0.000000 7 O 4.783286 0.000000 8 O 2.530293 4.581155 0.000000 9 O 6.621642 4.354510 6.224897 0.000000 10 O 4.679518 4.488372 4.527391 2.464407 0.000000 11 O 5.734375 10.294489 7.326387 12.161776 9.946364 12 O 4.752781 9.054226 6.985531 10.620784 8.511404 13 O 2.745200 6.813351 4.662070 9.265075 7.364559 14 O 4.470350 2.653227 2.895208 5.124681 4.650186 15 O 2.598965 4.862793 2.619767 4.843938 2.534448 16 O 4.982383 2.801439 5.390538 2.578850 2.722129 17 O 6.549602 10.519026 7.698938 13.163981 11.158369 18 N 7.621289 10.139118 7.403364 13.374280 11.793148 19 N 4.536819 8.302740 5.544196 11.063992 9.172867 20 N 6.751829 10.086031 7.230222 13.095048 11.278679 21 C 1.452651 6.208510 3.388040 7.591803 5.397885 22 C 4.011584 8.144892 5.630245 10.609003 8.630082 23 C 2.393271 6.883946 4.641335 8.673071 6.599647 24 C 4.360381 8.948161 5.940062 10.845073 8.658600 25 C 3.784251 8.399040 5.786461 9.913809 7.706140 26 C 5.941097 9.662716 6.822298 12.473644 10.557646 27 C 6.459470 9.354647 6.549161 12.487287 10.804217 28 C 4.110299 7.396407 4.620517 10.335168 8.584977 29 C 5.215429 7.958675 5.187793 11.075511 9.449716 30 H 4.940304 0.991431 5.054089 3.786393 4.076726 31 H 3.294549 4.110250 0.993107 5.932152 4.585146 32 H 6.921149 4.923422 6.231306 0.972349 2.564242 33 H 3.763409 4.513577 3.794058 3.412867 1.012110 34 H 6.174867 10.576125 7.634284 12.727749 10.571757 35 H 5.521509 9.893889 7.624191 11.549077 9.407819 36 H 8.474255 11.087371 8.369841 14.348154 12.734074 37 H 7.763430 9.831779 7.295119 13.166213 11.725927 38 H 2.086490 6.481889 3.845539 7.220708 4.904359 39 H 2.079283 6.739857 3.172782 8.125090 5.890839 40 H 4.815205 8.694047 6.598538 11.304132 9.396636 41 H 2.650668 6.630698 5.138837 8.375228 6.429199 42 H 4.290563 8.930939 5.441155 10.683094 8.444769 43 H 4.042203 8.736219 5.854152 9.776739 7.455265 44 H 3.103658 6.376623 3.699482 9.262071 7.541947 45 H 5.339856 7.503744 4.863576 10.704503 9.235386 11 12 13 14 15 11 O 0.000000 12 O 2.629856 0.000000 13 O 3.578298 3.072949 0.000000 14 O 9.812583 9.177464 6.620126 0.000000 15 O 7.605363 6.542558 5.230175 4.263826 0.000000 16 O 10.452963 8.729231 7.332407 4.510463 4.153947 17 O 2.691492 4.723622 4.058757 9.849384 8.778930 18 N 6.807321 8.455592 6.185695 8.778389 9.579995 19 N 3.327037 4.432672 2.348162 7.570536 6.851557 20 N 4.663602 6.468968 4.719035 9.065826 8.931387 21 C 4.593537 3.692631 2.416778 5.780589 3.082669 22 C 2.483064 2.972493 1.410950 7.755030 6.364247 23 C 3.613972 2.391223 1.440301 6.797159 4.483296 24 C 1.403338 2.411489 2.369268 8.417253 6.292305 25 C 2.402009 1.409325 2.381528 8.184312 5.517699 26 C 3.382892 5.124451 3.652382 8.850492 8.191350 27 C 5.562134 7.106047 4.856943 8.154996 8.537778 28 C 4.549596 5.365341 2.670823 6.442779 6.336750 29 C 5.564929 6.669966 4.025609 6.735685 7.254619 30 H 10.470365 9.007592 7.044074 3.434200 4.815029 31 H 8.230895 7.881506 5.420953 2.022591 3.169633 32 H 12.415829 11.010189 9.631780 5.219558 4.897777 33 H 8.946781 7.581389 6.436753 4.466806 1.558497 34 H 0.986564 3.379881 3.798697 10.032264 8.199836 35 H 2.000171 0.976346 3.552857 9.902494 7.350029 36 H 7.058812 8.879199 6.834203 9.781858 10.484975 37 H 7.615416 9.097634 6.607116 8.384835 9.625277 38 H 5.093144 3.891624 3.376188 6.176886 2.725166 39 H 4.375811 4.125647 2.698312 5.877967 3.397465 40 H 2.569843 2.913346 2.075835 8.544390 7.239906 41 H 4.321155 2.441727 2.060982 6.963927 4.633448 42 H 2.081789 3.348489 2.823832 8.086697 5.971663 43 H 2.896877 2.079392 3.291833 8.402057 5.269770 44 H 4.871564 5.185409 2.225822 5.503244 5.361920 45 H 6.544604 7.484657 4.660941 6.084866 7.175469 16 17 18 19 20 16 O 0.000000 17 O 11.353940 0.000000 18 N 11.902433 4.573555 0.000000 19 N 9.297839 2.284929 4.054504 0.000000 20 N 11.421327 2.288971 2.285863 2.383748 0.000000 21 C 6.082375 5.863332 7.639949 4.171142 6.443337 22 C 8.733873 2.677337 5.531365 1.482295 3.708436 23 C 6.846274 4.943291 7.420532 3.529006 5.895661 24 C 9.167666 3.002736 6.361143 2.550676 4.442611 25 C 8.203616 4.426654 7.679408 3.710685 5.858505 26 C 10.718616 1.240041 3.541024 1.422243 1.355330 27 C 10.918729 3.476044 1.358140 2.696555 1.326524 28 C 8.677796 3.526521 3.624305 1.359971 2.769125 29 C 9.542085 4.027087 2.417813 2.363954 2.426739 30 H 1.944030 10.905769 10.873973 8.742385 10.658795 31 H 5.266595 8.422987 7.672750 6.214175 7.754894 32 H 3.420968 13.429566 13.507253 11.327104 13.300059 33 H 3.068870 10.183419 10.958703 8.232442 10.357506 34 H 10.967633 1.772931 6.114849 2.962659 3.892888 35 H 9.675286 4.217320 8.297060 4.404881 6.183106 36 H 12.830016 4.630440 1.011024 4.593195 2.437807 37 H 11.769670 5.476998 1.008627 4.665390 3.205105 38 H 5.876643 6.711373 8.681212 5.185108 7.444926 39 H 6.832896 5.493972 7.014616 3.822296 5.906304 40 H 9.279131 2.523901 5.872041 2.083548 3.897920 41 H 6.370489 5.687745 8.241539 4.347261 6.715648 42 H 9.213160 3.311940 6.040171 2.639229 4.337316 43 H 8.287319 5.183346 8.339534 4.527541 6.584746 44 H 7.598316 4.356802 4.561264 2.073432 3.849348 45 H 9.301306 5.110893 2.704650 3.352500 3.405802 21 22 23 24 25 21 C 0.000000 22 C 3.393134 0.000000 23 C 1.523539 2.350690 0.000000 24 C 3.266890 1.548354 2.402927 0.000000 25 C 2.550400 2.388854 1.533129 1.542710 0.000000 26 C 5.464222 2.468759 4.743212 3.169628 4.579367 27 C 6.394448 4.174581 6.089283 5.044785 6.337809 28 C 4.123913 2.491372 3.885970 3.547186 4.473162 29 C 5.347572 3.738460 5.236990 4.715297 5.775035 30 H 6.296563 8.423781 6.946493 9.146852 8.439771 31 H 4.318014 6.412534 5.509041 6.843550 6.720421 32 H 7.828502 10.932275 9.023029 11.091374 10.211225 33 H 4.402507 7.671134 5.643385 7.658702 6.727027 34 H 5.174856 2.476874 4.174414 1.921033 3.191531 35 H 4.411780 3.045156 3.132111 2.320388 1.906808 36 H 8.404825 6.028303 8.073653 6.803011 8.197161 37 H 7.951877 6.136238 7.853940 7.042464 8.271808 38 H 1.093570 4.292023 2.177231 3.898184 2.873044 39 H 1.096153 3.334046 2.167981 3.038909 2.781728 40 H 4.255369 1.095649 2.972071 2.174167 2.858851 41 H 2.153968 3.093752 1.094256 3.291492 2.170295 42 H 3.174676 2.172561 2.829631 1.101422 2.189366 43 H 2.631510 3.353706 2.199985 2.208168 1.101438 44 H 3.351779 2.638070 3.320382 3.659972 4.227438 45 H 5.703219 4.623390 5.812127 5.592508 6.523517 26 27 28 29 30 26 C 0.000000 27 C 2.323835 0.000000 28 C 2.423948 2.376830 0.000000 29 C 2.789921 1.432134 1.361702 0.000000 30 H 10.130147 10.014201 7.945606 8.626588 0.000000 31 H 7.470263 6.942651 5.158914 5.549646 4.703035 32 H 12.717570 12.659777 10.563379 11.251062 4.496677 33 H 9.606427 9.932664 7.695744 8.606030 4.211717 34 H 2.656830 4.922743 4.276576 5.137115 10.824014 35 H 4.829353 6.977196 5.511321 6.736617 9.893914 36 H 3.791120 2.029301 4.402163 3.315222 11.809511 37 H 4.375455 2.067525 3.972668 2.635485 10.625474 38 H 6.422281 7.440362 5.202945 6.413068 6.427491 39 H 5.025857 5.819639 3.713559 4.821444 6.945189 40 H 2.634928 4.555865 3.209710 4.333077 8.935860 41 H 5.549169 6.912410 4.684523 6.034456 6.565913 42 H 3.251845 4.789638 3.375352 4.412727 9.189860 43 H 5.353012 7.031888 5.193594 6.445897 8.728173 44 H 3.375205 3.396799 1.083327 2.160293 6.898827 45 H 3.873757 2.210328 2.134568 1.084211 8.255089 31 32 33 34 35 31 H 0.000000 32 H 5.908579 0.000000 33 H 4.031682 3.528679 0.000000 34 H 8.487089 12.988217 9.574079 0.000000 35 H 8.531092 11.915160 8.459915 2.724168 0.000000 36 H 8.667601 14.490980 11.882137 6.272808 8.620173 37 H 7.435243 13.283162 10.944940 6.975690 9.021311 38 H 4.761544 7.432419 3.911720 5.808597 4.672816 39 H 4.153968 8.252194 4.887412 4.890551 4.662860 40 H 7.343239 11.693522 8.460350 2.398543 2.827858 41 H 5.931244 8.824778 5.542193 4.896425 3.344661 42 H 6.357119 10.837342 7.435495 2.477448 3.307891 43 H 6.828993 10.001354 6.474235 3.803785 2.502539 44 H 4.252457 9.509228 6.670060 4.798568 5.519839 45 H 5.045687 10.844374 8.458766 6.176130 7.639342 36 37 38 39 40 36 H 0.000000 37 H 1.733055 0.000000 38 H 9.436860 9.000279 0.000000 39 H 7.780821 7.342925 1.791199 0.000000 40 H 6.240775 6.527214 5.081916 4.347674 0.000000 41 H 8.888863 8.641709 2.493643 3.068729 3.424370 42 H 6.538628 6.687281 3.808342 2.589585 3.042804 43 H 8.873077 8.924018 2.585975 2.747829 3.915149 44 H 5.401723 4.761503 4.438858 3.080207 3.456204 45 H 3.702447 2.505729 6.747716 5.178007 5.266507 41 42 43 44 45 41 H 0.000000 42 H 3.869492 0.000000 43 H 2.788021 2.445189 0.000000 44 H 4.045892 3.503170 4.900721 0.000000 45 H 6.565939 5.213908 7.137390 2.524321 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.578754 1.630685 0.469773 2 15 0 1.613043 -0.130196 -0.756916 3 15 0 5.390875 -0.560191 0.110623 4 8 0 2.463014 0.422385 0.515507 5 8 0 4.875596 0.974565 -0.272133 6 8 0 0.339372 -0.677436 0.016264 7 8 0 3.967233 1.721986 2.006547 8 8 0 1.116050 1.164040 -1.535547 9 8 0 6.955607 -0.538217 -0.212206 10 8 0 4.825171 -1.396222 -1.105720 11 8 0 -5.012319 -2.691405 -0.415464 12 8 0 -3.066751 -3.871282 0.903172 13 8 0 -2.227143 -0.915822 0.960877 14 8 0 3.095731 2.832678 -0.239885 15 8 0 2.345403 -1.149151 -1.567386 16 8 0 5.081594 -0.805419 1.539121 17 8 0 -6.197295 -0.384862 0.305525 18 7 0 -5.590281 4.091334 -0.410438 19 7 0 -4.055021 0.409776 0.316269 20 7 0 -5.915271 1.865438 -0.004312 21 6 0 -0.544742 -1.641860 -0.614944 22 6 0 -3.607998 -0.957477 0.674023 23 6 0 -1.554845 -2.077780 0.439018 24 6 0 -3.786716 -2.008651 -0.448693 25 6 0 -2.648216 -2.996170 -0.119180 26 6 0 -5.458741 0.605385 0.197595 27 6 0 -5.058891 2.865059 -0.168742 28 6 0 -3.182977 1.437598 0.135596 29 6 0 -3.637612 2.693471 -0.129583 30 1 0 4.457829 0.894528 2.246476 31 1 0 1.708827 1.952397 -1.419919 32 1 0 7.154151 -0.323824 -1.139609 33 1 0 3.818589 -1.474577 -1.176575 34 1 0 -5.685761 -2.017598 -0.159013 35 1 0 -4.027834 -3.972212 0.763945 36 1 0 -6.591582 4.187651 -0.308993 37 1 0 -5.023338 4.923771 -0.356097 38 1 0 0.045396 -2.487335 -0.979370 39 1 0 -1.050222 -1.152731 -1.455653 40 1 0 -4.186312 -1.261462 1.553564 41 1 0 -1.034086 -2.568250 1.267056 42 1 0 -3.612648 -1.525369 -1.422998 43 1 0 -2.310642 -3.552961 -1.007546 44 1 0 -2.133879 1.185154 0.231847 45 1 0 -2.950245 3.518370 -0.279862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2627773 0.0610100 0.0526485 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3758.9453873489 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.30482695 A.U. after 12 cycles Convg = 0.5243D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026514507 RMS 0.004047849 Step number 52 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00426 0.00600 0.00820 0.00998 Eigenvalues --- 0.01194 0.01355 0.01766 0.01992 0.02275 Eigenvalues --- 0.02448 0.02553 0.02636 0.02655 0.02872 Eigenvalues --- 0.02912 0.03235 0.03425 0.03686 0.03845 Eigenvalues --- 0.04334 0.04565 0.04937 0.05075 0.05270 Eigenvalues --- 0.05409 0.05607 0.05655 0.05942 0.06085 Eigenvalues --- 0.06359 0.06476 0.06635 0.07021 0.07405 Eigenvalues --- 0.07770 0.08011 0.08957 0.11752 0.12076 Eigenvalues --- 0.12463 0.13535 0.13762 0.14415 0.14525 Eigenvalues --- 0.14627 0.14953 0.15712 0.15857 0.15983 Eigenvalues --- 0.15999 0.16015 0.16077 0.16326 0.16652 Eigenvalues --- 0.16925 0.17070 0.17192 0.17514 0.17952 Eigenvalues --- 0.18590 0.19248 0.19350 0.20157 0.20441 Eigenvalues --- 0.21834 0.22236 0.22486 0.22606 0.23063 Eigenvalues --- 0.24266 0.24597 0.24912 0.24987 0.25142 Eigenvalues --- 0.25940 0.27053 0.28532 0.28750 0.29957 Eigenvalues --- 0.31362 0.33770 0.33963 0.34252 0.34301 Eigenvalues --- 0.34380 0.34583 0.36802 0.37342 0.39695 Eigenvalues --- 0.40021 0.42160 0.44554 0.45393 0.47700 Eigenvalues --- 0.48484 0.49413 0.50339 0.51297 0.52713 Eigenvalues --- 0.53064 0.55488 0.56618 0.58912 0.61064 Eigenvalues --- 0.61375 0.61767 0.66610 0.68109 0.71031 Eigenvalues --- 0.72936 0.77155 0.77195 0.78061 0.80419 Eigenvalues --- 0.86958 0.90699 0.92596 0.94609 0.96843 Eigenvalues --- 0.97787 0.99764 0.99920 1.00251 1.02428 Eigenvalues --- 1.10344 1.25299 5.64756 8.205571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.221 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06712 -0.28290 0.20420 0.34202 -0.33043 Cosine: 0.805 > 0.670 Length: 0.761 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.11543548 RMS(Int)= 0.00331921 Iteration 2 RMS(Cart)= 0.01188289 RMS(Int)= 0.00014794 Iteration 3 RMS(Cart)= 0.00004697 RMS(Int)= 0.00014545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014545 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10913 0.00298 0.00040 0.00362 0.00402 3.11315 R2 3.08362 0.00348 -0.00103 -0.01112 -0.01215 3.07147 R3 3.00040 -0.00574 0.00675 -0.01099 -0.00424 2.99616 R4 2.79124 -0.00146 -0.00115 -0.00204 -0.00318 2.78806 R5 3.07443 0.00224 -0.00545 -0.00738 -0.01284 3.06159 R6 2.99956 -0.00040 -0.00165 -0.00587 -0.00751 2.99205 R7 3.00479 0.00211 0.00174 0.00316 0.00490 3.00969 R8 2.82290 -0.00600 0.00315 -0.00348 -0.00033 2.82257 R9 3.14371 0.00952 0.00603 -0.00245 0.00358 3.14729 R10 3.01948 -0.00273 0.00345 -0.00191 0.00155 3.02102 R11 2.98700 -0.00718 -0.00007 -0.00559 -0.00566 2.98134 R12 2.80062 0.00005 -0.00002 0.00021 0.00019 2.80082 R13 2.74511 0.00063 -0.00074 -0.00345 -0.00418 2.74093 R14 1.87353 0.00166 -0.00280 0.00373 0.00093 1.87446 R15 1.87670 -0.00440 -0.00025 -0.00649 -0.00674 1.86996 R16 1.83747 0.00005 0.00027 -0.00014 0.00013 1.83760 R17 1.91261 -0.00262 0.00108 0.00090 0.00198 1.91459 R18 2.65193 -0.00072 0.00102 -0.00234 -0.00132 2.65061 R19 1.86434 0.00132 -0.00126 0.00177 0.00051 1.86484 R20 2.66324 0.00068 0.00334 0.00023 0.00358 2.66682 R21 1.84503 0.00170 0.00098 0.00328 0.00426 1.84929 R22 2.66631 -0.00031 0.00307 -0.00347 -0.00040 2.66590 R23 2.72177 0.00063 -0.00207 -0.00246 -0.00469 2.71709 R24 2.34334 -0.00097 -0.00106 -0.00121 -0.00228 2.34106 R25 2.56651 0.00015 -0.00031 0.00045 0.00014 2.56665 R26 1.91056 -0.00052 -0.00021 -0.00126 -0.00147 1.90908 R27 1.90603 -0.00056 -0.00027 -0.00097 -0.00124 1.90479 R28 2.80113 -0.00228 -0.00274 0.00163 -0.00111 2.80002 R29 2.68765 0.00122 -0.00004 0.00199 0.00194 2.68959 R30 2.56997 0.00001 0.00160 0.00051 0.00212 2.57209 R31 2.56120 -0.00012 0.00032 -0.00204 -0.00174 2.55946 R32 2.50677 -0.00042 -0.00131 0.00051 -0.00081 2.50596 R33 2.87907 -0.00045 0.00135 -0.00055 0.00080 2.87987 R34 2.06655 0.00007 0.00065 -0.00085 -0.00019 2.06635 R35 2.07143 -0.00037 -0.00043 0.00002 -0.00041 2.07102 R36 2.92597 0.00015 0.00154 0.00594 0.00764 2.93361 R37 2.07048 0.00002 -0.00062 -0.00019 -0.00081 2.06967 R38 2.89719 0.00060 -0.00592 0.00074 -0.00527 2.89192 R39 2.06784 -0.00019 0.00070 -0.00112 -0.00043 2.06742 R40 2.91530 -0.00060 0.00167 0.00471 0.00647 2.92177 R41 2.08139 0.00027 -0.00045 -0.00011 -0.00056 2.08083 R42 2.08142 0.00002 0.00018 0.00042 0.00060 2.08202 R43 2.70634 -0.00003 0.00137 -0.00270 -0.00132 2.70502 R44 2.57324 -0.00073 -0.00024 -0.00076 -0.00098 2.57227 R45 2.04719 -0.00066 0.00239 -0.00216 0.00023 2.04742 R46 2.04886 -0.00072 -0.00075 -0.00104 -0.00179 2.04707 A1 1.82998 0.02651 0.01278 -0.00920 0.00356 1.83354 A2 1.75305 0.00131 -0.01219 0.02062 0.00835 1.76140 A3 1.97059 -0.01500 -0.00010 -0.03107 -0.03114 1.93944 A4 1.84287 -0.01011 0.01098 -0.01261 -0.00167 1.84121 A5 1.94836 0.00031 -0.01049 0.02636 0.01583 1.96419 A6 2.09237 0.00098 0.00153 0.00349 0.00486 2.09723 A7 1.72677 0.00390 0.00218 0.00337 0.00572 1.73250 A8 1.84401 -0.00665 0.00436 -0.01603 -0.01173 1.83227 A9 1.98218 0.00407 -0.00644 -0.00044 -0.00689 1.97529 A10 1.84247 0.00136 -0.00201 0.01021 0.00806 1.85053 A11 2.00700 -0.00268 -0.00546 0.00978 0.00424 2.01124 A12 2.02948 0.00010 0.00770 -0.00655 0.00071 2.03019 A13 1.81744 -0.00622 0.00351 -0.00335 -0.00009 1.81735 A14 1.77221 0.01506 -0.00364 0.03605 0.03225 1.80446 A15 1.88576 -0.00209 0.00663 -0.01903 -0.01243 1.87334 A16 1.77448 -0.00220 -0.01365 0.02072 0.00695 1.78143 A17 1.98382 0.00065 -0.00516 0.00585 0.00085 1.98467 A18 2.18894 -0.00460 0.01152 -0.03335 -0.02158 2.16736 A19 2.19197 0.00435 -0.00239 -0.00111 -0.00350 2.18847 A20 2.10890 0.02636 -0.02278 0.00169 -0.02109 2.08781 A21 2.10087 0.00019 0.00056 0.00812 0.00868 2.10955 A22 1.88317 0.00244 -0.00679 0.01048 0.00368 1.88685 A23 1.98511 -0.00125 0.00636 -0.01090 -0.00454 1.98056 A24 1.97762 -0.00076 -0.00115 -0.00040 -0.00155 1.97607 A25 2.03841 0.00509 0.02178 -0.01277 0.00901 2.04742 A26 1.84422 -0.00092 -0.00042 -0.00823 -0.00864 1.83558 A27 1.82666 -0.00007 -0.00467 0.00070 -0.00397 1.82269 A28 1.93836 -0.00044 -0.00034 0.00474 0.00310 1.94146 A29 2.04391 0.00015 0.00020 -0.00363 -0.00352 2.04039 A30 2.11259 -0.00026 0.00111 -0.00507 -0.00404 2.10854 A31 2.06310 0.00008 -0.00001 -0.00346 -0.00355 2.05955 A32 2.03158 -0.00020 -0.00100 0.00479 0.00364 2.03522 A33 2.13625 0.00025 0.00131 -0.00538 -0.00421 2.13204 A34 2.11512 -0.00005 0.00023 0.00005 0.00007 2.11519 A35 2.09624 -0.00014 -0.00018 0.00130 0.00101 2.09725 A36 1.86803 0.00182 -0.00819 0.00709 -0.00110 1.86693 A37 1.90673 -0.00038 0.00421 0.00436 0.00860 1.91533 A38 1.89407 -0.00055 0.00003 -0.00435 -0.00434 1.88973 A39 1.94669 -0.00147 0.00086 -0.00598 -0.00512 1.94157 A40 1.93105 0.00074 0.00306 0.00450 0.00753 1.93859 A41 1.91586 -0.00011 -0.00007 -0.00527 -0.00534 1.91052 A42 1.89334 0.00009 0.00047 0.00045 0.00108 1.89442 A43 1.85503 0.00021 -0.00304 0.00680 0.00335 1.85838 A44 1.94073 0.00006 -0.00169 -0.00774 -0.00935 1.93139 A45 2.00027 -0.00043 0.00306 -0.00000 0.00319 2.00346 A46 1.86553 -0.00018 0.00021 -0.00432 -0.00422 1.86131 A47 1.91007 0.00025 0.00089 0.00438 0.00536 1.91542 A48 1.90635 0.00106 -0.00202 0.00510 0.00330 1.90965 A49 1.85698 0.00013 0.00203 0.00231 0.00375 1.86073 A50 1.88553 -0.00044 0.00285 -0.00791 -0.00485 1.88068 A51 1.97398 -0.00126 0.00002 -0.01330 -0.01298 1.96100 A52 1.91368 0.00027 -0.00594 0.00869 0.00261 1.91629 A53 1.92454 0.00027 0.00337 0.00495 0.00840 1.93294 A54 1.99757 -0.00013 -0.00363 0.00179 -0.00168 1.99589 A55 1.90501 -0.00011 0.00122 -0.00149 -0.00015 1.90486 A56 1.95244 0.00004 -0.00292 -0.00274 -0.00570 1.94674 A57 1.76656 0.00018 -0.00076 0.00762 0.00651 1.77307 A58 1.90211 0.00003 0.00100 -0.00116 -0.00016 1.90195 A59 1.93177 0.00000 0.00574 -0.00329 0.00251 1.93427 A60 1.89614 0.00069 -0.00109 0.00728 0.00628 1.90243 A61 1.91055 -0.00022 0.00068 0.00783 0.00859 1.91915 A62 1.94144 -0.00022 -0.00095 -0.00068 -0.00170 1.93973 A63 1.79325 -0.00030 -0.00276 -0.00207 -0.00536 1.78789 A64 1.95833 0.00001 -0.00087 -0.00593 -0.00662 1.95170 A65 1.95789 0.00006 0.00480 -0.00584 -0.00090 1.95699 A66 2.06092 -0.00018 -0.00047 -0.00017 -0.00063 2.06030 A67 2.15888 0.00037 -0.00007 0.00080 0.00074 2.15962 A68 2.06321 -0.00017 0.00056 -0.00088 -0.00043 2.06277 A69 2.03741 0.00019 0.00093 -0.00011 0.00085 2.03826 A70 2.09595 -0.00048 -0.00130 -0.00023 -0.00149 2.09445 A71 2.14959 0.00029 0.00023 0.00036 0.00055 2.15014 A72 2.10460 -0.00015 -0.00108 0.00044 -0.00068 2.10393 A73 2.01866 0.00040 0.00007 0.00016 0.00021 2.01887 A74 2.15981 -0.00025 0.00101 -0.00051 0.00046 2.16028 A75 2.03439 0.00027 0.00062 0.00006 0.00063 2.03503 A76 2.13439 0.00011 -0.00273 0.00326 0.00051 2.13490 A77 2.11416 -0.00038 0.00214 -0.00316 -0.00105 2.11311 D1 -1.27901 -0.01370 -0.03149 0.09666 0.06509 -1.21392 D2 3.09541 -0.01094 -0.04290 0.10573 0.06292 -3.12485 D3 0.84578 -0.00439 -0.03609 0.10513 0.06904 0.91482 D4 -0.75366 -0.01029 0.02617 -0.11553 -0.08947 -0.84312 D5 1.08913 -0.00278 0.02117 -0.10072 -0.07960 1.00953 D6 -2.89292 -0.00919 0.02388 -0.08681 -0.06276 -2.95568 D7 1.19921 0.01336 0.03443 -0.03789 -0.00342 1.19579 D8 -0.69940 -0.01276 0.02200 -0.03169 -0.00976 -0.70916 D9 -2.91590 -0.00456 0.02509 -0.05942 -0.03429 -2.95019 D10 -2.68344 0.00225 0.01799 -0.11971 -0.10179 -2.78523 D11 -0.78040 0.00334 0.01767 -0.11181 -0.09430 -0.87470 D12 1.46416 0.00114 0.02580 -0.13317 -0.10712 1.35704 D13 -2.80605 -0.00364 -0.00703 0.14070 0.13369 -2.67236 D14 1.57285 0.00176 -0.01205 0.15401 0.14211 1.71496 D15 -0.68850 0.00248 -0.01562 0.14691 0.13111 -0.55739 D16 0.48169 -0.00176 -0.01202 0.04753 0.03558 0.51727 D17 2.30055 0.00064 -0.00853 0.04915 0.04047 2.34103 D18 -1.73452 -0.00172 -0.01247 0.06614 0.05376 -1.68076 D19 -2.66387 0.00965 -0.00475 0.08012 0.07556 -2.58831 D20 1.78104 0.00898 0.01042 0.04749 0.05766 1.83870 D21 -0.54932 0.00607 -0.00538 0.07578 0.07047 -0.47886 D22 -1.03297 -0.00772 0.00198 -0.05182 -0.04989 -1.08286 D23 0.80360 0.00593 -0.00564 -0.00765 -0.01310 0.79050 D24 -3.08077 -0.00166 -0.00538 -0.02979 -0.03531 -3.11608 D25 -1.16791 -0.00098 -0.01622 0.12597 0.10988 -1.05803 D26 -3.03986 0.00199 -0.01494 0.11367 0.09853 -2.94133 D27 0.96522 0.00750 -0.00289 0.11115 0.10833 1.07355 D28 3.02711 -0.00087 -0.00656 -0.09317 -0.09973 2.92739 D29 0.91691 0.00004 -0.00511 -0.09265 -0.09779 0.81912 D30 -1.17153 0.00072 -0.00754 -0.08625 -0.09376 -1.26529 D31 0.67342 0.00050 -0.01458 0.05576 0.04129 0.71471 D32 2.63845 0.00058 -0.01682 0.06524 0.04828 2.68673 D33 -1.50088 0.00053 -0.01065 0.05817 0.04754 -1.45334 D34 2.50103 0.00023 0.02146 -0.02279 -0.00154 2.49948 D35 0.55532 0.00034 0.02496 -0.02802 -0.00285 0.55246 D36 -1.61823 0.00057 0.01900 -0.02568 -0.00669 -1.62491 D37 -2.45325 0.00022 0.00237 0.05653 0.05890 -2.39435 D38 -0.29406 -0.00011 0.00449 0.06085 0.06538 -0.22869 D39 1.78328 0.00035 0.00280 0.06598 0.06870 1.85198 D40 2.03986 -0.00084 -0.01052 -0.06121 -0.07178 1.96808 D41 -0.09635 -0.00001 -0.01061 -0.04951 -0.06029 -0.15664 D42 -2.16273 -0.00017 -0.01715 -0.05248 -0.06961 -2.23234 D43 0.15866 -0.00011 -0.00091 0.01350 0.01258 0.17124 D44 -3.00570 0.00010 -0.00550 0.01401 0.00849 -2.99720 D45 2.91800 -0.00016 0.00346 -0.02225 -0.01878 2.89922 D46 -0.24636 0.00004 -0.00114 -0.02174 -0.02287 -0.26922 D47 -2.97591 -0.00010 0.01945 -0.07715 -0.05786 -3.03377 D48 1.23779 -0.00017 0.02103 -0.08608 -0.06490 1.17289 D49 -0.88169 -0.00009 0.01781 -0.08852 -0.07068 -0.95238 D50 0.14252 -0.00038 0.02876 -0.10407 -0.07548 0.06704 D51 -1.92696 -0.00045 0.03034 -0.11300 -0.08253 -2.00948 D52 2.23674 -0.00037 0.02713 -0.11544 -0.08831 2.14844 D53 -0.08670 -0.00046 0.00454 0.00894 0.01339 -0.07331 D54 3.03577 0.00037 0.00557 -0.00552 -0.00007 3.03571 D55 3.07774 -0.00018 -0.00471 0.03559 0.03089 3.10864 D56 -0.08297 0.00064 -0.00367 0.02113 0.01744 -0.06553 D57 -3.08639 -0.00005 -0.00177 0.01177 0.00986 -3.07653 D58 0.04018 -0.00009 -0.00885 0.01840 0.00945 0.04963 D59 0.03096 -0.00035 0.00785 -0.01636 -0.00852 0.02244 D60 -3.12566 -0.00038 0.00076 -0.00973 -0.00893 -3.13459 D61 -3.08935 0.00038 -0.00200 -0.02506 -0.02713 -3.11648 D62 0.07252 -0.00049 -0.00309 -0.00971 -0.01283 0.05969 D63 3.10455 0.00024 0.00109 -0.00542 -0.00431 3.10024 D64 -0.01351 0.00004 0.00588 -0.00594 -0.00005 -0.01356 D65 0.97666 0.00048 0.00492 -0.10692 -0.10177 0.87489 D66 3.04105 0.00057 0.00612 -0.10892 -0.10298 2.93807 D67 -1.08639 0.00023 0.00607 -0.10544 -0.09937 -1.18576 D68 3.06131 0.00031 0.00547 -0.10060 -0.09492 2.96639 D69 -1.15749 0.00040 0.00667 -0.10259 -0.09613 -1.25362 D70 0.99826 0.00006 0.00663 -0.09912 -0.09252 0.90574 D71 -1.08390 -0.00033 0.00810 -0.10834 -0.10003 -1.18393 D72 0.98049 -0.00024 0.00930 -0.11034 -0.10124 0.87925 D73 3.13624 -0.00058 0.00925 -0.10686 -0.09763 3.03861 D74 2.59880 0.00037 0.00211 -0.04283 -0.04077 2.55802 D75 0.55277 0.00045 0.00281 -0.04654 -0.04382 0.50896 D76 -1.48365 0.00035 -0.00367 -0.04607 -0.04976 -1.53341 D77 -1.59344 0.00037 0.00242 -0.03754 -0.03514 -1.62858 D78 2.64372 0.00045 0.00312 -0.04126 -0.03819 2.60554 D79 0.60730 0.00035 -0.00336 -0.04079 -0.04413 0.56317 D80 0.50147 0.00004 0.00538 -0.03991 -0.03449 0.46698 D81 -1.54456 0.00012 0.00608 -0.04362 -0.03753 -1.58208 D82 2.70220 0.00002 -0.00040 -0.04315 -0.04347 2.65874 D83 -1.58097 0.00030 0.01302 0.00569 0.01875 -1.56222 D84 0.44197 0.00019 0.01197 0.01659 0.02850 0.47047 D85 2.54837 0.00008 0.01556 0.00537 0.02093 2.56930 D86 2.60932 -0.00037 0.01414 0.00564 0.01981 2.62913 D87 -1.65092 -0.00048 0.01309 0.01654 0.02956 -1.62136 D88 0.45547 -0.00058 0.01668 0.00532 0.02198 0.47746 D89 0.45956 -0.00002 0.01940 0.00017 0.01951 0.47907 D90 2.48250 -0.00012 0.01834 0.01107 0.02926 2.51177 D91 -1.69428 -0.00023 0.02193 -0.00015 0.02169 -1.67260 D92 -0.68817 0.00043 -0.00741 0.02340 0.01598 -0.67219 D93 -2.70072 -0.00011 -0.00505 0.01287 0.00790 -2.69282 D94 1.47576 0.00003 -0.00474 0.02415 0.01945 1.49521 D95 1.42431 0.00032 -0.01143 0.02879 0.01740 1.44171 D96 -0.58825 -0.00022 -0.00907 0.01826 0.00933 -0.57892 D97 -2.69495 -0.00008 -0.00876 0.02954 0.02088 -2.67407 D98 -2.84433 0.00045 -0.00842 0.03006 0.02159 -2.82274 D99 1.42629 -0.00009 -0.00606 0.01953 0.01352 1.43981 D100 -0.68040 0.00005 -0.00576 0.03081 0.02507 -0.65534 D101 3.12708 0.00002 0.00310 0.01015 0.01330 3.14039 D102 0.00874 -0.00008 0.00606 0.00236 0.00839 0.01713 D103 -0.03880 0.00024 -0.00179 0.01069 0.00895 -0.02985 D104 3.12605 0.00014 0.00117 0.00290 0.00403 3.13008 D105 0.02815 -0.00009 -0.00512 0.00081 -0.00431 0.02384 D106 -3.13641 0.00002 -0.00801 0.00860 0.00056 -3.13585 D107 -3.09716 -0.00006 0.00254 -0.00638 -0.00386 -3.10102 D108 0.02147 0.00005 -0.00035 0.00140 0.00101 0.02248 Item Value Threshold Converged? Maximum Force 0.026515 0.002500 NO RMS Force 0.004048 0.001667 NO Maximum Displacement 0.392072 0.010000 NO RMS Displacement 0.115159 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903481 0.000000 3 P 2.844575 3.906989 0.000000 4 O 1.647409 1.620122 3.136395 0.000000 5 O 1.625354 3.436078 1.665474 2.597428 0.000000 6 O 4.022832 1.583324 5.018393 2.440838 4.795622 7 O 1.585500 4.075427 3.213206 2.493482 2.555846 8 O 3.230564 1.592661 4.945767 2.548610 3.976572 9 O 4.037476 5.395850 1.598657 4.668011 2.574715 10 O 3.678638 3.540530 1.577658 3.459917 2.545502 11 O 9.633587 7.062202 10.442244 8.066117 10.425863 12 O 8.618268 6.221026 8.889962 6.972737 9.237017 13 O 6.353846 4.249138 7.488278 4.816726 7.356855 14 O 1.475379 3.337510 4.112872 2.577289 2.580109 15 O 3.592371 1.493640 3.495641 2.600086 3.422145 16 O 2.986710 4.204672 1.482128 3.056373 2.537999 17 O 9.916531 7.726403 11.376743 8.538636 11.020412 18 N 9.392035 8.096463 11.716459 8.625777 10.751088 19 N 7.665077 5.643111 9.291726 6.344970 8.832000 20 N 9.405269 7.604592 11.343550 8.294578 10.668994 21 C 5.369263 2.639550 5.941344 3.789101 5.926111 22 C 7.613935 5.402367 8.834028 6.117986 8.639211 23 C 6.312083 3.895346 6.915765 4.677278 7.025372 24 C 8.244438 5.672250 9.125604 6.688555 9.046103 25 C 7.755998 5.160252 8.200808 6.126825 8.373988 26 C 9.019793 6.991840 10.697199 7.742086 10.199990 27 C 8.627009 7.103116 10.783433 7.687850 9.953158 28 C 6.682045 4.954519 8.599527 5.531959 7.947518 29 C 7.197047 5.780539 9.391501 6.286273 8.538647 30 H 2.115505 4.248858 2.656230 2.693377 2.553484 31 H 2.709333 2.184379 4.777024 2.567350 3.536349 32 H 4.386396 5.573470 2.174198 5.062925 2.785495 33 H 3.565461 2.691819 2.232071 2.958435 2.810709 34 H 9.948974 7.489141 10.986763 8.431018 10.858820 35 H 9.433411 6.984355 9.818253 7.794223 10.102242 36 H 10.382794 9.023080 12.676197 9.578974 11.740888 37 H 9.107651 8.101438 11.575741 8.504561 10.507180 38 H 5.528702 2.814966 5.566270 3.992953 5.789086 39 H 5.812956 2.978704 6.597728 4.353068 6.386276 40 H 8.340293 6.293044 9.524475 6.846323 9.409417 41 H 6.245136 4.123752 6.575272 4.609599 6.895801 42 H 8.069570 5.393609 9.037971 6.588117 8.827030 43 H 7.948654 5.200461 8.140079 6.346805 8.376943 44 H 5.658387 3.968565 7.533279 4.462685 6.915929 45 H 6.695951 5.642797 9.091275 6.007555 8.085459 6 7 8 9 10 6 O 0.000000 7 O 4.816946 0.000000 8 O 2.536916 4.600069 0.000000 9 O 6.589365 4.250901 6.285781 0.000000 10 O 4.658936 4.456061 4.679812 2.469689 0.000000 11 O 5.655391 10.256100 7.371737 11.970577 9.748901 12 O 4.770501 9.019991 7.076231 10.370338 8.241504 13 O 2.689398 6.787342 4.747121 9.081194 7.183843 14 O 4.494921 2.653537 2.906170 5.119866 4.746291 15 O 2.598923 4.805513 2.622429 4.814598 2.567968 16 O 4.937741 2.663367 5.390879 2.580345 2.704261 17 O 6.370007 10.471622 7.600680 12.956821 10.942925 18 N 7.345793 10.010843 7.177383 13.182984 11.631291 19 N 4.343203 8.231908 5.483927 10.872096 8.991353 20 N 6.509211 10.001522 7.060888 12.893905 11.086573 21 C 1.450437 6.196612 3.478260 7.457413 5.256414 22 C 3.904904 8.106594 5.654902 10.421803 8.444047 23 C 2.390882 6.849482 4.729259 8.465163 6.379218 24 C 4.273343 8.913323 5.987832 10.664837 8.473099 25 C 3.764453 8.361227 5.867023 9.701488 7.478479 26 C 5.731778 9.597146 6.705859 12.271936 10.357856 27 C 6.199436 9.240613 6.366475 12.296214 10.638223 28 C 3.885410 7.284487 4.554951 10.153846 8.436124 29 C 4.961908 7.822587 5.048233 10.895782 9.310088 30 H 4.940054 0.991923 5.064452 3.677123 4.001676 31 H 3.307418 4.136731 0.989542 6.004269 4.756677 32 H 6.891015 4.865563 6.321264 0.972416 2.565915 33 H 3.754110 4.509801 3.925743 3.414925 1.013158 34 H 6.071550 10.540930 7.647774 12.541411 10.380332 35 H 5.515672 9.861892 7.704628 11.307989 9.149684 36 H 8.203293 10.977629 8.139154 14.156188 12.563044 37 H 7.496016 9.694535 7.080659 12.996592 11.596363 38 H 2.090651 6.383393 3.907334 6.997059 4.666474 39 H 2.074051 6.809838 3.334055 8.073400 5.833489 40 H 4.747326 8.667340 6.630042 11.116033 9.209287 41 H 2.698778 6.576153 5.219212 8.102074 6.135432 42 H 4.186926 8.911058 5.488348 10.546910 8.307932 43 H 4.025592 8.689234 5.930603 9.567497 7.228050 44 H 2.905265 6.253888 3.721060 9.093079 7.418452 45 H 5.084804 7.333671 4.718623 10.536846 9.125233 11 12 13 14 15 11 O 0.000000 12 O 2.636982 0.000000 13 O 3.571249 3.067808 0.000000 14 O 9.870058 9.233524 6.703872 0.000000 15 O 7.550986 6.519073 5.179471 4.190770 0.000000 16 O 10.227822 8.495908 7.088612 4.446989 4.152285 17 O 2.669287 4.783446 4.065622 9.850400 8.613146 18 N 6.842711 8.491386 6.186331 8.697661 9.333986 19 N 3.348875 4.464459 2.348421 7.586394 6.705243 20 N 4.678374 6.514026 4.724027 9.029583 8.716107 21 C 4.563226 3.694208 2.417954 5.829396 3.050825 22 C 2.484616 3.004515 1.410736 7.810280 6.283590 23 C 3.607328 2.395782 1.437821 6.849923 4.440632 24 C 1.402641 2.423152 2.375384 8.475276 6.229469 25 C 2.404181 1.411218 2.380629 8.234911 5.480522 26 C 3.388828 5.172307 3.658708 8.842447 8.009882 27 C 5.596908 7.140953 4.857068 8.104059 8.318586 28 C 4.596816 5.385056 2.662506 6.446042 6.187754 29 C 5.615811 6.693171 4.019300 6.698718 7.066232 30 H 10.347453 8.882600 6.929292 3.438208 4.750393 31 H 8.290191 7.969387 5.518389 2.042730 3.146580 32 H 12.238177 10.755944 9.477082 5.268576 4.845236 33 H 8.773412 7.366346 6.285830 4.539971 1.599872 34 H 0.986832 3.414419 3.800066 10.083959 8.123309 35 H 2.006063 0.978600 3.548042 9.962659 7.320475 36 H 7.080489 8.919600 6.837098 9.706047 10.234044 37 H 7.653872 9.125579 6.604657 8.308005 9.394422 38 H 5.119450 3.917486 3.369018 6.145175 2.666231 39 H 4.308848 4.086654 2.752969 6.022846 3.386641 40 H 2.568540 2.981343 2.068807 8.605047 7.184708 41 H 4.330802 2.460948 2.055143 6.992367 4.582178 42 H 2.077016 3.356276 2.854415 8.155933 5.908568 43 H 2.907698 2.080099 3.292561 8.434833 5.235619 44 H 4.924838 5.191693 2.209077 5.537267 5.262155 45 H 6.603672 7.500192 4.650401 6.030865 6.990403 16 17 18 19 20 16 O 0.000000 17 O 11.098055 0.000000 18 N 11.591907 4.572881 0.000000 19 N 9.023595 2.284396 4.054158 0.000000 20 N 11.134461 2.287550 2.286162 2.383542 0.000000 21 C 5.939695 5.764116 7.521466 4.093032 6.326310 22 C 8.488539 2.680881 5.530598 1.481707 3.709491 23 C 6.623369 4.927302 7.385085 3.507826 5.866752 24 C 8.949230 2.954004 6.364289 2.556228 4.424678 25 C 7.988454 4.413791 7.672527 3.711927 5.847092 26 C 10.446670 1.238836 3.540655 1.423269 1.354408 27 C 10.615848 3.474892 1.358215 2.696151 1.326098 28 C 8.378671 3.527531 3.623090 1.361094 2.769194 29 C 9.230372 4.027007 2.416226 2.364022 2.426109 30 H 1.790429 10.783472 10.693155 8.595595 10.508366 31 H 5.268343 8.361134 7.492064 6.190502 7.631592 32 H 3.422164 13.245134 13.376928 11.174181 13.140824 33 H 3.086614 9.974573 10.774242 8.056357 10.156123 34 H 10.737371 1.757613 6.152515 2.988872 3.914584 35 H 9.442672 4.287275 8.351152 4.446516 6.242315 36 H 12.528654 4.626901 1.010244 4.590948 2.435891 37 H 11.460440 5.471874 1.007972 4.662246 3.201847 38 H 5.675497 6.654172 8.577015 5.133600 7.356269 39 H 6.756529 5.360895 6.940996 3.776609 5.797326 40 H 9.039220 2.574704 5.868500 2.079578 3.914356 41 H 6.106973 5.724141 8.224550 4.346769 6.722628 42 H 9.028920 3.193704 6.020832 2.633320 4.272588 43 H 8.094205 5.140994 8.311346 4.516962 6.546570 44 H 7.295603 4.358087 4.560076 2.074653 3.849536 45 H 8.977267 5.110091 2.702454 3.351538 3.404427 21 22 23 24 25 21 C 0.000000 22 C 3.359526 0.000000 23 C 1.523961 2.350960 0.000000 24 C 3.232586 1.552398 2.398278 0.000000 25 C 2.537440 2.401010 1.530339 1.546134 0.000000 26 C 5.360266 2.471904 4.720518 3.144710 4.569676 27 C 6.286030 4.173484 6.057318 5.050507 6.334093 28 C 4.061634 2.488936 3.861596 3.585566 4.486586 29 C 5.266448 3.735875 5.207192 4.747324 5.783585 30 H 6.220379 8.302325 6.828622 9.030090 8.318307 31 H 4.398384 6.458250 5.593602 6.905076 6.799514 32 H 7.694477 10.772538 8.822895 10.926357 9.999525 33 H 4.274241 7.506860 5.458066 7.491887 6.534040 34 H 5.133999 2.483465 4.173733 1.914603 3.199955 35 H 4.404614 3.076899 3.134525 2.330316 1.907246 36 H 8.279892 6.026407 8.039375 6.792143 8.184797 37 H 7.849396 6.131302 7.820204 7.054615 8.269347 38 H 1.093467 4.285294 2.173875 3.913271 2.898862 39 H 1.095936 3.315524 2.173605 2.980009 2.730094 40 H 4.248183 1.095220 2.996920 2.181347 2.894528 41 H 2.156070 3.115705 1.094031 3.299951 2.173735 42 H 3.140156 2.175771 2.833918 1.101127 2.193985 43 H 2.611577 3.360342 2.193042 2.210808 1.101755 44 H 3.336184 2.634374 3.302842 3.718247 4.253135 45 H 5.635304 4.619010 5.781173 5.635323 6.536336 26 27 28 29 30 26 C 0.000000 27 C 2.323339 0.000000 28 C 2.425867 2.376260 0.000000 29 C 2.790498 1.431436 1.361185 0.000000 30 H 9.992177 9.840220 7.763580 8.430902 0.000000 31 H 7.395105 6.806746 5.132750 5.455134 4.726809 32 H 12.549314 12.524382 10.438530 11.136627 4.424522 33 H 9.406785 9.751714 7.546425 8.454559 4.174586 34 H 2.671934 4.960113 4.321459 5.185906 10.706191 35 H 4.888764 7.028716 5.545450 6.777220 9.770921 36 H 3.788266 2.026620 4.399068 3.311393 11.645743 37 H 4.371703 2.064754 3.968961 2.631867 10.440854 38 H 6.352433 7.350425 5.151775 6.341066 6.266336 39 H 4.917479 5.755210 3.742467 4.826690 6.946369 40 H 2.662935 4.549794 3.177895 4.305467 8.825648 41 H 5.566302 6.898510 4.653055 6.000587 6.421958 42 H 3.175091 4.776732 3.440260 4.460868 9.094418 43 H 5.318167 7.010239 5.206933 6.449983 8.603966 44 H 3.377301 3.396437 1.083448 2.160190 6.702648 45 H 3.873427 2.209200 2.132686 1.083263 8.034653 31 32 33 34 35 31 H 0.000000 32 H 6.020976 0.000000 33 H 4.171619 3.509312 0.000000 34 H 8.521961 12.820715 9.401742 0.000000 35 H 8.613795 11.673066 8.251704 2.763612 0.000000 36 H 8.482892 14.354987 11.688689 6.297673 8.676939 37 H 7.263994 13.185959 10.789689 7.012637 9.067008 38 H 4.795726 7.195777 3.692980 5.821169 4.701348 39 H 4.316185 8.206229 4.824876 4.816571 4.611175 40 H 7.392922 11.532025 8.305414 2.405340 2.890969 41 H 6.002359 8.553192 5.304653 4.922689 3.365243 42 H 6.422619 10.718212 7.301861 2.447954 3.310622 43 H 6.898090 9.781220 6.277056 3.809570 2.504401 44 H 4.301668 9.403438 6.553745 4.845058 5.540308 45 H 4.942801 10.755727 8.332114 6.229988 7.674212 36 37 38 39 40 36 H 0.000000 37 H 1.729980 0.000000 38 H 9.329958 8.904759 0.000000 39 H 7.683095 7.307170 1.787569 0.000000 40 H 6.244110 6.506936 5.101713 4.340988 0.000000 41 H 8.883475 8.615707 2.459814 3.071964 3.484652 42 H 6.491339 6.693902 3.828894 2.526417 3.041153 43 H 8.833919 8.907505 2.621483 2.662982 3.947272 44 H 5.398728 4.758116 4.416642 3.206644 3.408554 45 H 3.698217 2.502828 6.678013 5.224309 5.228342 41 42 43 44 45 41 H 0.000000 42 H 3.878452 0.000000 43 H 2.778993 2.443365 0.000000 44 H 3.993736 3.617515 4.939956 0.000000 45 H 6.515946 5.288776 7.152535 2.522831 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.587943 1.635510 0.430086 2 15 0 1.530777 0.012682 -0.820795 3 15 0 5.255782 -0.652022 0.152379 4 8 0 2.367511 0.529542 0.466654 5 8 0 4.817066 0.883138 -0.321558 6 8 0 0.244130 -0.541394 -0.082924 7 8 0 3.994675 1.684755 1.961736 8 8 0 1.069849 1.339306 -1.571916 9 8 0 6.831348 -0.706900 -0.112735 10 8 0 4.694563 -1.565922 -1.004698 11 8 0 -4.965294 -2.722506 -0.379757 12 8 0 -2.976696 -3.931836 0.859869 13 8 0 -2.176749 -0.973756 1.005778 14 8 0 3.168611 2.867180 -0.265538 15 8 0 2.274782 -0.988861 -1.641970 16 8 0 4.886286 -0.795809 1.580490 17 8 0 -6.117740 -0.385306 0.198567 18 7 0 -5.440293 4.103637 -0.350703 19 7 0 -3.974997 0.390482 0.357521 20 7 0 -5.802674 1.867796 -0.040489 21 6 0 -0.551041 -1.603011 -0.669816 22 6 0 -3.554650 -0.987583 0.703499 23 6 0 -1.502303 -2.096986 0.413487 24 6 0 -3.746265 -2.030539 -0.430285 25 6 0 -2.590994 -3.017185 -0.143219 26 6 0 -5.367918 0.599805 0.153438 27 6 0 -4.933856 2.867564 -0.104958 28 6 0 -3.089065 1.421157 0.283972 29 6 0 -3.520856 2.688299 0.037530 30 1 0 4.410372 0.815801 2.198432 31 1 0 1.693869 2.097742 -1.451221 32 1 0 7.066947 -0.589312 -1.048822 33 1 0 3.694177 -1.551769 -1.164431 34 1 0 -5.638758 -2.042078 -0.140382 35 1 0 -3.941070 -4.039973 0.733586 36 1 0 -6.445180 4.201301 -0.315272 37 1 0 -4.879291 4.928976 -0.208928 38 1 0 0.104369 -2.406110 -1.017869 39 1 0 -1.103799 -1.188247 -1.520407 40 1 0 -4.139790 -1.283106 1.580873 41 1 0 -0.935828 -2.600083 1.202729 42 1 0 -3.603788 -1.533026 -1.402222 43 1 0 -2.257913 -3.542145 -1.052800 44 1 0 -2.050392 1.159885 0.447538 45 1 0 -2.822758 3.514024 -0.028018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2583279 0.0632400 0.0541419 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3778.0498181872 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.30646070 A.U. after 12 cycles Convg = 0.7544D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033897778 RMS 0.003301223 Step number 53 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 6.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00314 0.00429 0.00597 0.00817 0.00995 Eigenvalues --- 0.01195 0.01400 0.01759 0.01938 0.02274 Eigenvalues --- 0.02444 0.02561 0.02640 0.02654 0.02873 Eigenvalues --- 0.02913 0.03234 0.03433 0.03758 0.03874 Eigenvalues --- 0.04309 0.04513 0.04902 0.05024 0.05283 Eigenvalues --- 0.05419 0.05610 0.05655 0.05943 0.06084 Eigenvalues --- 0.06346 0.06462 0.06582 0.06898 0.07365 Eigenvalues --- 0.07763 0.07954 0.09005 0.11752 0.12082 Eigenvalues --- 0.12502 0.13114 0.13788 0.14389 0.14517 Eigenvalues --- 0.14882 0.15384 0.15759 0.15918 0.15987 Eigenvalues --- 0.15998 0.16016 0.16082 0.16274 0.16672 Eigenvalues --- 0.16954 0.17087 0.17412 0.17810 0.18551 Eigenvalues --- 0.18749 0.19340 0.19358 0.20277 0.20317 Eigenvalues --- 0.22002 0.22273 0.22535 0.22693 0.23056 Eigenvalues --- 0.24254 0.24608 0.24908 0.25003 0.25289 Eigenvalues --- 0.26065 0.27096 0.28342 0.29133 0.29946 Eigenvalues --- 0.31855 0.33771 0.33970 0.34257 0.34301 Eigenvalues --- 0.34379 0.34583 0.37143 0.37753 0.39751 Eigenvalues --- 0.40041 0.42422 0.44939 0.46765 0.48266 Eigenvalues --- 0.48480 0.49691 0.50360 0.51506 0.52825 Eigenvalues --- 0.53070 0.55591 0.56572 0.58930 0.61065 Eigenvalues --- 0.61634 0.61775 0.66100 0.68018 0.71335 Eigenvalues --- 0.72784 0.77049 0.77227 0.77986 0.80265 Eigenvalues --- 0.87134 0.90660 0.92605 0.94358 0.97166 Eigenvalues --- 0.97806 0.99754 0.99923 1.00243 1.02433 Eigenvalues --- 1.11723 1.28243 5.26791 8.245261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.609 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92360 0.68808 -0.45254 -0.21122 0.05207 Cosine: 0.869 > 0.670 Length: 1.164 GDIIS step was calculated using 5 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.15089956 RMS(Int)= 0.00176394 Iteration 2 RMS(Cart)= 0.00456140 RMS(Int)= 0.00009109 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00009105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11315 0.00264 0.00319 0.00060 0.00380 3.11695 R2 3.07147 0.00972 -0.00410 -0.00412 -0.00821 3.06326 R3 2.99616 -0.00702 0.00082 -0.00338 -0.00256 2.99360 R4 2.78806 0.00099 0.00063 -0.00117 -0.00054 2.78752 R5 3.06159 0.00479 -0.00156 -0.00668 -0.00824 3.05335 R6 2.99205 0.00234 -0.00034 -0.00046 -0.00080 2.99125 R7 3.00969 -0.00067 -0.00298 0.00356 0.00058 3.01027 R8 2.82257 -0.00370 -0.00106 -0.00142 -0.00248 2.82009 R9 3.14729 0.00826 0.01034 0.00833 0.01867 3.16596 R10 3.02102 -0.00417 -0.00185 -0.00242 -0.00427 3.01675 R11 2.98134 -0.00688 -0.00534 -0.00184 -0.00718 2.97416 R12 2.80082 0.00160 -0.00113 0.00164 0.00051 2.80132 R13 2.74093 0.00224 0.00155 0.00093 0.00248 2.74341 R14 1.87446 0.00428 -0.00003 0.00315 0.00311 1.87758 R15 1.86996 -0.00212 0.00068 -0.00578 -0.00510 1.86486 R16 1.83760 0.00016 -0.00018 0.00062 0.00045 1.83805 R17 1.91459 -0.00390 0.00281 -0.00344 -0.00063 1.91396 R18 2.65061 -0.00069 -0.00072 0.00057 -0.00015 2.65045 R19 1.86484 0.00086 0.00030 0.00054 0.00083 1.86568 R20 2.66682 -0.00124 -0.00099 0.00060 -0.00038 2.66643 R21 1.84929 -0.00035 0.00096 0.00025 0.00122 1.85050 R22 2.66590 0.00013 -0.00317 0.00174 -0.00140 2.66451 R23 2.71709 0.00083 0.00390 -0.00078 0.00317 2.72026 R24 2.34106 0.00043 0.00018 -0.00200 -0.00182 2.33924 R25 2.56665 0.00084 0.00002 0.00087 0.00089 2.56754 R26 1.90908 0.00035 0.00000 0.00018 0.00019 1.90927 R27 1.90479 0.00022 0.00006 0.00003 0.00010 1.90489 R28 2.80002 -0.00050 0.00215 -0.00317 -0.00102 2.79900 R29 2.68959 0.00111 -0.00027 0.00337 0.00312 2.69271 R30 2.57209 -0.00039 -0.00107 0.00079 -0.00026 2.57183 R31 2.55946 0.00073 0.00002 0.00015 0.00017 2.55963 R32 2.50596 -0.00031 0.00062 -0.00140 -0.00080 2.50516 R33 2.87987 0.00162 -0.00354 -0.00592 -0.00946 2.87041 R34 2.06635 0.00005 -0.00044 0.00086 0.00042 2.06677 R35 2.07102 -0.00039 -0.00003 -0.00149 -0.00152 2.06950 R36 2.93361 -0.00030 -0.00238 0.00176 -0.00064 2.93297 R37 2.06967 0.00058 0.00016 0.00124 0.00140 2.07106 R38 2.89192 0.00128 0.00246 -0.00004 0.00242 2.89434 R39 2.06742 -0.00021 -0.00054 0.00049 -0.00005 2.06737 R40 2.92177 -0.00264 -0.00204 -0.00085 -0.00295 2.91882 R41 2.08083 0.00028 0.00068 -0.00022 0.00047 2.08130 R42 2.08202 -0.00008 0.00039 0.00003 0.00042 2.08243 R43 2.70502 0.00009 -0.00053 0.00044 -0.00011 2.70491 R44 2.57227 -0.00005 0.00004 0.00042 0.00047 2.57273 R45 2.04742 -0.00082 -0.00148 0.00113 -0.00035 2.04707 R46 2.04707 -0.00006 0.00022 -0.00077 -0.00055 2.04652 A1 1.83354 0.01352 0.01789 0.00015 0.01821 1.85175 A2 1.76140 0.00171 0.00690 0.00795 0.01483 1.77623 A3 1.93944 -0.00663 -0.01229 -0.00351 -0.01581 1.92364 A4 1.84121 0.00109 -0.00590 -0.00630 -0.01240 1.82881 A5 1.96419 -0.00405 0.00007 -0.00445 -0.00424 1.95996 A6 2.09723 -0.00257 -0.00285 0.00660 0.00364 2.10088 A7 1.73250 0.00517 0.00372 0.02562 0.02936 1.76185 A8 1.83227 -0.00477 -0.00577 -0.00709 -0.01297 1.81930 A9 1.97529 0.00295 0.00948 -0.02628 -0.01702 1.95826 A10 1.85053 -0.00112 -0.00042 0.00009 -0.00024 1.85029 A11 2.01124 -0.00244 -0.00015 0.00189 0.00172 2.01296 A12 2.03019 0.00051 -0.00599 0.00813 0.00199 2.03218 A13 1.81735 -0.00336 -0.00601 -0.00535 -0.01163 1.80572 A14 1.80446 0.00154 0.00718 0.01530 0.02260 1.82705 A15 1.87334 0.00641 -0.00541 0.01238 0.00712 1.88046 A16 1.78143 0.00140 0.00646 0.00719 0.01375 1.79518 A17 1.98467 -0.00181 0.00439 0.00296 0.00738 1.99205 A18 2.16736 -0.00422 -0.00683 -0.02899 -0.03571 2.13165 A19 2.18847 0.00254 0.02040 -0.01108 0.00931 2.19778 A20 2.08781 0.03390 0.00477 0.01602 0.02079 2.10859 A21 2.10955 0.00036 0.00061 0.00097 0.00158 2.11113 A22 1.88685 0.00167 -0.00356 -0.00383 -0.00739 1.87946 A23 1.98056 -0.00285 0.00095 -0.01536 -0.01442 1.96615 A24 1.97607 -0.00047 -0.00023 -0.00094 -0.00117 1.97491 A25 2.04742 -0.00248 -0.02402 0.01782 -0.00620 2.04122 A26 1.83558 -0.00074 -0.00178 0.00629 0.00450 1.84008 A27 1.82269 0.00060 -0.00318 0.00432 0.00115 1.82383 A28 1.94146 -0.00017 -0.00011 -0.00370 -0.00325 1.93821 A29 2.04039 0.00023 -0.00079 0.00003 -0.00088 2.03951 A30 2.10854 -0.00027 -0.00080 -0.00177 -0.00271 2.10584 A31 2.05955 0.00004 -0.00084 -0.00088 -0.00187 2.05768 A32 2.03522 0.00012 0.00111 -0.00060 0.00031 2.03553 A33 2.13204 0.00027 -0.00142 0.00009 -0.00153 2.13051 A34 2.11519 -0.00040 0.00020 -0.00024 -0.00020 2.11499 A35 2.09725 -0.00007 0.00009 0.00028 0.00033 2.09758 A36 1.86693 0.00408 0.00503 -0.00263 0.00239 1.86932 A37 1.91533 -0.00194 -0.00400 0.00524 0.00125 1.91658 A38 1.88973 -0.00071 0.00154 0.00045 0.00195 1.89168 A39 1.94157 -0.00151 -0.00115 -0.00543 -0.00656 1.93501 A40 1.93859 -0.00002 -0.00123 0.00545 0.00421 1.94279 A41 1.91052 0.00015 -0.00008 -0.00281 -0.00290 1.90762 A42 1.89442 0.00021 0.00117 -0.00390 -0.00282 1.89160 A43 1.85838 0.00038 -0.00108 0.00230 0.00144 1.85982 A44 1.93139 -0.00031 0.00233 -0.00153 0.00075 1.93213 A45 2.00346 -0.00072 -0.00118 0.00025 -0.00102 2.00244 A46 1.86131 0.00049 -0.00241 0.00513 0.00275 1.86406 A47 1.91542 -0.00005 0.00142 -0.00248 -0.00112 1.91430 A48 1.90965 0.00209 -0.00038 0.00289 0.00243 1.91207 A49 1.86073 -0.00124 -0.00056 0.00366 0.00329 1.86403 A50 1.88068 -0.00016 0.00012 -0.00391 -0.00390 1.87678 A51 1.96100 -0.00057 0.00055 -0.00059 -0.00014 1.96086 A52 1.91629 -0.00031 0.00343 -0.00519 -0.00171 1.91458 A53 1.93294 0.00024 -0.00322 0.00329 0.00003 1.93297 A54 1.99589 0.00051 -0.00313 0.00866 0.00545 2.00134 A55 1.90486 -0.00071 -0.00255 -0.00119 -0.00378 1.90108 A56 1.94674 0.00024 0.00412 -0.00277 0.00137 1.94811 A57 1.77307 -0.00014 0.00154 -0.00098 0.00071 1.77378 A58 1.90195 0.00023 0.00198 -0.00330 -0.00135 1.90060 A59 1.93427 -0.00019 -0.00240 -0.00029 -0.00274 1.93153 A60 1.90243 0.00066 0.00261 -0.00133 0.00126 1.90369 A61 1.91915 -0.00153 -0.00199 0.00242 0.00039 1.91954 A62 1.93973 0.00040 0.00177 -0.00188 -0.00008 1.93965 A63 1.78789 0.00105 0.00109 0.00061 0.00182 1.78971 A64 1.95170 -0.00035 -0.00176 0.00347 0.00164 1.95334 A65 1.95699 -0.00020 -0.00171 -0.00301 -0.00478 1.95221 A66 2.06030 0.00072 -0.00015 -0.00005 -0.00021 2.06009 A67 2.15962 -0.00073 0.00044 0.00006 0.00049 2.16011 A68 2.06277 0.00004 -0.00032 0.00005 -0.00028 2.06249 A69 2.03826 0.00003 -0.00004 0.00046 0.00043 2.03869 A70 2.09445 0.00002 0.00058 -0.00092 -0.00033 2.09413 A71 2.15014 -0.00004 -0.00041 0.00045 -0.00001 2.15013 A72 2.10393 0.00027 0.00022 -0.00067 -0.00044 2.10349 A73 2.01887 0.00011 -0.00006 0.00071 0.00064 2.01951 A74 2.16028 -0.00037 -0.00017 -0.00003 -0.00021 2.16007 A75 2.03503 0.00026 0.00003 0.00079 0.00079 2.03582 A76 2.13490 0.00002 -0.00001 -0.00164 -0.00164 2.13325 A77 2.11311 -0.00028 -0.00006 0.00085 0.00081 2.11392 D1 -1.21392 -0.00353 0.01048 -0.02354 -0.01266 -1.22658 D2 -3.12485 -0.00936 0.00942 -0.01961 -0.01032 -3.13517 D3 0.91482 -0.00370 0.01565 -0.03079 -0.01542 0.89940 D4 -0.84312 -0.00541 0.00929 -0.00419 0.00522 -0.83791 D5 1.00953 0.00181 0.02129 0.00234 0.02359 1.03312 D6 -2.95568 -0.00378 0.01277 0.00251 0.01519 -2.94049 D7 1.19579 0.00690 -0.01424 0.00981 -0.00455 1.19125 D8 -0.70916 -0.00865 -0.03458 0.00868 -0.02573 -0.73489 D9 -2.95019 -0.00188 -0.02647 0.01565 -0.01088 -2.96107 D10 -2.78523 0.00351 0.00133 0.00381 0.00520 -2.78003 D11 -0.87470 0.00280 0.00072 0.01075 0.01128 -0.86342 D12 1.35704 0.00185 -0.00492 -0.00183 -0.00663 1.35041 D13 -2.67236 -0.00307 -0.00287 0.04973 0.04682 -2.62554 D14 1.71496 0.00051 0.00213 0.04815 0.05023 1.76519 D15 -0.55739 0.00267 0.01069 0.03564 0.04642 -0.51098 D16 0.51727 -0.00184 0.00101 -0.01358 -0.01249 0.50478 D17 2.34103 0.00170 0.00291 0.01199 0.01486 2.35589 D18 -1.68076 -0.00221 -0.00241 0.02099 0.01855 -1.66221 D19 -2.58831 0.00498 -0.01911 -0.02140 -0.04068 -2.62900 D20 1.83870 0.00404 -0.02677 -0.03252 -0.05918 1.77951 D21 -0.47886 0.00424 -0.02005 -0.01481 -0.03479 -0.51365 D22 -1.08286 0.00019 -0.01594 -0.03663 -0.05252 -1.13538 D23 0.79050 0.00129 -0.00777 -0.01943 -0.02730 0.76320 D24 -3.11608 -0.00453 -0.00792 -0.04968 -0.05755 3.10956 D25 -1.05803 0.00023 0.02054 0.07421 0.09515 -0.96288 D26 -2.94133 0.00292 0.02335 0.07303 0.09601 -2.84532 D27 1.07355 0.00768 0.01520 0.08559 0.10077 1.17432 D28 2.92739 -0.00098 0.01439 -0.03147 -0.01709 2.91030 D29 0.81912 -0.00050 0.01500 -0.02633 -0.01132 0.80780 D30 -1.26529 0.00087 0.01654 -0.02624 -0.00970 -1.27499 D31 0.71471 0.00144 0.00351 0.00877 0.01223 0.72695 D32 2.68673 0.00110 0.00200 0.01172 0.01379 2.70052 D33 -1.45334 0.00053 -0.00004 0.00869 0.00862 -1.44472 D34 2.49948 0.00036 -0.02927 0.02183 -0.00737 2.49211 D35 0.55246 -0.00045 -0.03088 0.02057 -0.01039 0.54207 D36 -1.62491 0.00064 -0.02851 0.02402 -0.00447 -1.62938 D37 -2.39435 0.00055 -0.01548 -0.00363 -0.01912 -2.41347 D38 -0.22869 0.00003 -0.01686 -0.00421 -0.02112 -0.24981 D39 1.85198 0.00002 -0.01456 -0.00666 -0.02120 1.83078 D40 1.96808 -0.00004 0.02041 0.00904 0.02946 1.99754 D41 -0.15664 0.00021 0.02028 0.00592 0.02625 -0.13038 D42 -2.23234 0.00067 0.02437 0.00214 0.02649 -2.20585 D43 0.17124 -0.00022 0.00189 0.00123 0.00310 0.17434 D44 -2.99720 0.00015 0.00602 0.00098 0.00698 -2.99023 D45 2.89922 -0.00018 -0.00556 -0.00587 -0.01141 2.88782 D46 -0.26922 0.00019 -0.00144 -0.00612 -0.00753 -0.27676 D47 -3.03377 0.00093 0.00733 -0.00002 0.00739 -3.02638 D48 1.17289 0.00077 0.00862 -0.00032 0.00822 1.18111 D49 -0.95238 0.00094 0.00938 -0.00106 0.00829 -0.94408 D50 0.06704 0.00048 -0.00118 -0.02063 -0.02172 0.04532 D51 -2.00948 0.00031 0.00010 -0.02093 -0.02089 -2.03037 D52 2.14844 0.00049 0.00086 -0.02167 -0.02082 2.12762 D53 -0.07331 -0.00050 -0.01013 -0.00912 -0.01930 -0.09261 D54 3.03571 0.00069 -0.01228 -0.00705 -0.01939 3.01632 D55 3.10864 -0.00007 -0.00172 0.01128 0.00957 3.11821 D56 -0.06553 0.00112 -0.00387 0.01334 0.00948 -0.05605 D57 -3.07653 -0.00025 0.00510 0.01234 0.01739 -3.05914 D58 0.04963 0.00008 0.00398 0.01321 0.01715 0.06678 D59 0.02244 -0.00071 -0.00381 -0.00921 -0.01302 0.00942 D60 -3.13459 -0.00038 -0.00493 -0.00834 -0.01326 3.13534 D61 -3.11648 0.00054 0.00567 -0.00676 -0.00113 -3.11760 D62 0.05969 -0.00076 0.00795 -0.00895 -0.00101 0.05867 D63 3.10024 0.00041 -0.00044 0.00055 0.00011 3.10035 D64 -0.01356 0.00002 -0.00474 0.00083 -0.00390 -0.01746 D65 0.87489 0.00174 0.04398 0.02782 0.07173 0.94662 D66 2.93807 0.00120 0.04336 0.03391 0.07735 3.01542 D67 -1.18576 0.00088 0.04210 0.03393 0.07604 -1.10972 D68 2.96639 0.00105 0.04161 0.02943 0.07097 3.03735 D69 -1.25362 0.00051 0.04099 0.03552 0.07659 -1.17703 D70 0.90574 0.00019 0.03974 0.03554 0.07528 0.98101 D71 -1.18393 0.00017 0.03983 0.02585 0.06560 -1.11833 D72 0.87925 -0.00036 0.03921 0.03195 0.07122 0.95047 D73 3.03861 -0.00069 0.03796 0.03196 0.06991 3.10852 D74 2.55802 -0.00047 0.00392 0.00280 0.00675 2.56477 D75 0.50896 0.00023 0.00745 0.00079 0.00828 0.51723 D76 -1.53341 0.00041 0.00864 0.00294 0.01157 -1.52183 D77 -1.62858 -0.00038 0.00393 -0.00034 0.00360 -1.62499 D78 2.60554 0.00032 0.00745 -0.00234 0.00512 2.61066 D79 0.56317 0.00050 0.00864 -0.00020 0.00842 0.57159 D80 0.46698 -0.00028 0.00101 0.00464 0.00563 0.47261 D81 -1.58208 0.00041 0.00454 0.00263 0.00716 -1.57493 D82 2.65874 0.00060 0.00573 0.00478 0.01045 2.66919 D83 -1.56222 0.00115 -0.01440 -0.00721 -0.02166 -1.58388 D84 0.47047 0.00020 -0.01505 -0.00472 -0.01978 0.45069 D85 2.56930 0.00041 -0.01733 -0.00622 -0.02356 2.54574 D86 2.62913 -0.00028 -0.01391 -0.01277 -0.02669 2.60244 D87 -1.62136 -0.00123 -0.01455 -0.01028 -0.02481 -1.64618 D88 0.47746 -0.00101 -0.01683 -0.01178 -0.02859 0.44887 D89 0.47907 0.00036 -0.01638 -0.00803 -0.02439 0.45469 D90 2.51177 -0.00059 -0.01703 -0.00553 -0.02251 2.48926 D91 -1.67260 -0.00037 -0.01931 -0.00703 -0.02629 -1.69888 D92 -0.67219 0.00011 0.01095 -0.00553 0.00543 -0.66676 D93 -2.69282 -0.00053 0.00825 -0.00533 0.00289 -2.68993 D94 1.49521 -0.00065 0.01055 -0.00833 0.00221 1.49743 D95 1.44171 0.00030 0.00704 0.00337 0.01038 1.45209 D96 -0.57892 -0.00034 0.00435 0.00357 0.00784 -0.57108 D97 -2.67407 -0.00046 0.00664 0.00057 0.00716 -2.66691 D98 -2.82274 0.00042 0.00911 -0.00104 0.00809 -2.81465 D99 1.43981 -0.00023 0.00641 -0.00084 0.00554 1.44536 D100 -0.65534 -0.00034 0.00871 -0.00384 0.00486 -0.65047 D101 3.14039 -0.00001 -0.00733 0.00370 -0.00363 3.13676 D102 0.01713 -0.00023 -0.00477 0.00358 -0.00119 0.01595 D103 -0.02985 0.00039 -0.00292 0.00342 0.00051 -0.02934 D104 3.13008 0.00016 -0.00036 0.00331 0.00295 3.13303 D105 0.02384 -0.00003 0.00700 0.00091 0.00790 0.03174 D106 -3.13585 0.00019 0.00446 0.00099 0.00546 -3.13038 D107 -3.10102 -0.00039 0.00821 -0.00005 0.00815 -3.09287 D108 0.02248 -0.00017 0.00567 0.00004 0.00571 0.02819 Item Value Threshold Converged? Maximum Force 0.033898 0.002500 NO RMS Force 0.003301 0.001667 NO Maximum Displacement 0.517483 0.010000 NO RMS Displacement 0.149637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.908348 0.000000 3 P 2.866486 3.966957 0.000000 4 O 1.649417 1.615761 3.186523 0.000000 5 O 1.621009 3.470679 1.675354 2.613606 0.000000 6 O 4.049738 1.582901 5.102619 2.467311 4.843218 7 O 1.584144 4.087170 3.236206 2.509204 2.539219 8 O 3.215593 1.592967 4.979867 2.532656 3.986501 9 O 4.049040 5.436771 1.596396 4.706960 2.569126 10 O 3.683917 3.580365 1.573856 3.471410 2.573028 11 O 9.736576 7.113890 10.489914 8.148332 10.497444 12 O 8.594106 6.194999 8.859269 6.945757 9.206737 13 O 6.467966 4.290402 7.644388 4.923999 7.473168 14 O 1.475094 3.320994 4.125053 2.564769 2.572553 15 O 3.576610 1.492329 3.532044 2.580675 3.440510 16 O 3.042066 4.292687 1.482396 3.148478 2.553030 17 O 10.156164 7.846504 11.558740 8.735191 11.219985 18 N 9.849379 8.326241 12.108661 8.990180 11.162825 19 N 7.927693 5.776857 9.526757 6.572398 9.062906 20 N 9.761208 7.788009 11.638471 8.585901 10.980638 21 C 5.384872 2.641481 5.994606 3.801737 5.956614 22 C 7.772050 5.476246 8.986825 6.256385 8.779729 23 C 6.332367 3.891735 6.978692 4.694268 7.058364 24 C 8.355895 5.731437 9.203265 6.782665 9.134567 25 C 7.769367 5.158870 8.204584 6.133958 8.379539 26 C 9.308209 7.140424 10.934600 7.982606 10.448762 27 C 9.036269 7.312903 11.135252 8.022473 10.317970 28 C 7.013245 5.130717 8.909254 5.823243 8.246462 29 C 7.609116 5.993966 9.760963 6.632029 8.909520 30 H 2.110209 4.257970 2.677377 2.703707 2.537575 31 H 2.672332 2.173078 4.779489 2.530676 3.519772 32 H 4.403684 5.594197 2.171546 5.088199 2.799398 33 H 3.526822 2.706837 2.224381 2.935099 2.794611 34 H 10.107069 7.570517 11.085781 8.560812 10.980399 35 H 9.438484 6.977239 9.798435 7.792583 10.092266 36 H 10.832146 9.247612 13.055757 9.933897 12.144079 37 H 9.597831 8.341119 12.006311 8.890042 10.954511 38 H 5.520885 2.814797 5.592053 3.982969 5.800283 39 H 5.840775 2.986593 6.643264 4.375948 6.419303 40 H 8.478049 6.346593 9.662409 6.962353 9.531646 41 H 6.204892 4.084419 6.618819 4.568795 6.889904 42 H 8.212803 5.479063 9.130659 6.710003 8.940967 43 H 7.925999 5.181743 8.089451 6.320918 8.342309 44 H 5.966320 4.136663 7.847512 4.748719 7.202165 45 H 7.163173 5.878302 9.515257 6.392983 8.510288 6 7 8 9 10 6 O 0.000000 7 O 4.862340 0.000000 8 O 2.536595 4.587297 0.000000 9 O 6.660953 4.281060 6.289919 0.000000 10 O 4.701452 4.454961 4.714214 2.478625 0.000000 11 O 5.704944 10.380639 7.507757 11.998077 9.716551 12 O 4.758605 9.006280 7.107431 10.337370 8.153899 13 O 2.731138 6.946099 4.782995 9.231022 7.265436 14 O 4.495412 2.654875 2.865746 5.111053 4.751274 15 O 2.598881 4.799310 2.623205 4.835252 2.601566 16 O 5.064654 2.724231 5.458666 2.584826 2.675166 17 O 6.467264 10.754894 7.791765 13.121033 11.023316 18 N 7.505223 10.532039 7.454250 13.564356 11.904383 19 N 4.454922 8.545466 5.653227 11.090895 9.127718 20 N 6.646588 10.412195 7.304361 13.172683 11.270124 21 C 1.451751 6.228396 3.506987 7.498964 5.267808 22 C 3.972604 8.305373 5.762292 10.563195 8.512217 23 C 2.389960 6.892165 4.746651 8.524973 6.389000 24 C 4.330443 9.048803 6.115798 10.723880 8.474748 25 C 3.771500 8.389156 5.925405 9.695116 7.422943 26 C 5.849788 9.934956 6.913346 12.492149 10.490922 27 C 6.351193 9.709608 6.622309 12.633775 10.876178 28 C 4.025651 7.670637 4.744005 10.446870 8.645519 29 C 5.116937 8.294179 5.284945 11.250304 9.570036 30 H 4.983349 0.993570 5.051831 3.723099 3.990225 31 H 3.303021 4.097995 0.986843 5.976414 4.767055 32 H 6.932354 4.903713 6.311415 0.972653 2.568142 33 H 3.783797 4.477367 3.930165 3.410036 1.012825 34 H 6.145263 10.729746 7.809908 12.620141 10.389281 35 H 5.519583 9.879092 7.764606 11.280677 9.066116 36 H 8.359012 11.490924 8.418836 14.525666 12.821570 37 H 7.656178 10.253192 7.353465 13.421425 11.905892 38 H 2.092853 6.385206 3.938938 7.015753 4.657887 39 H 2.076006 6.854159 3.383729 8.097336 5.837537 40 H 4.794078 8.847784 6.715493 11.249199 9.260930 41 H 2.659341 6.550207 5.186794 8.157546 6.141509 42 H 4.263813 9.076241 5.656658 10.612945 8.323810 43 H 4.019766 8.673938 5.986803 9.501396 7.124117 44 H 3.045611 6.615948 3.864599 9.390361 7.639980 45 H 5.246331 7.863433 4.960478 10.948528 9.437126 11 12 13 14 15 11 O 0.000000 12 O 2.629056 0.000000 13 O 3.575881 3.086704 0.000000 14 O 9.997742 9.221267 6.786257 0.000000 15 O 7.539048 6.466869 5.203085 4.157096 0.000000 16 O 10.320667 8.489996 7.310675 4.497889 4.202270 17 O 2.671831 4.780519 4.066212 10.110510 8.662732 18 N 6.853788 8.497297 6.180023 9.181346 9.495530 19 N 3.349888 4.469029 2.345008 7.845172 6.777919 20 N 4.686504 6.516141 4.719926 9.405893 8.827152 21 C 4.572521 3.684257 2.417231 5.830216 3.041452 22 C 2.488603 3.010951 1.409996 7.961099 6.312989 23 C 3.606009 2.397759 1.439498 6.854734 4.430550 24 C 1.402559 2.422012 2.375801 8.598868 6.231790 25 C 2.399586 1.411015 2.385909 8.256562 5.444136 26 C 3.393525 5.173725 3.657240 9.144591 8.088879 27 C 5.605553 7.146259 4.851002 8.530284 8.459213 28 C 4.602729 5.394526 2.655410 6.762583 6.305105 29 C 5.623559 6.701998 4.012026 7.112449 7.216248 30 H 10.432815 8.842917 7.084564 3.436908 4.742465 31 H 8.439982 7.988912 5.568104 1.989259 3.129396 32 H 12.222124 10.687176 9.582403 5.266352 4.841582 33 H 8.755973 7.305804 6.355205 4.494594 1.621678 34 H 0.987274 3.415567 3.814063 10.265583 8.135746 35 H 1.995922 0.979244 3.562244 9.985488 7.275821 36 H 7.091489 8.922246 6.830206 10.186341 10.388546 37 H 7.663113 9.129342 6.594028 8.823609 9.573064 38 H 5.075996 3.869394 3.369796 6.128823 2.659137 39 H 4.351643 4.110352 2.724896 6.039620 3.366845 40 H 2.574881 2.983357 2.069256 8.737099 7.201300 41 H 4.319728 2.457555 2.053723 6.932586 4.570465 42 H 2.078084 3.353084 2.848422 8.316563 5.923231 43 H 2.900643 2.080039 3.292620 8.428896 5.174013 44 H 4.931677 5.205441 2.201653 5.806425 5.383021 45 H 6.612509 7.511787 4.643260 6.500186 7.168422 16 17 18 19 20 16 O 0.000000 17 O 11.347016 0.000000 18 N 12.066260 4.572783 0.000000 19 N 9.334042 2.284899 4.055383 0.000000 20 N 11.506723 2.287089 2.286506 2.384852 0.000000 21 C 6.028795 5.788525 7.577924 4.120052 6.370530 22 C 8.704703 2.682875 5.529930 1.481168 3.709372 23 C 6.726815 4.928248 7.398785 3.511599 5.875235 24 C 9.075531 2.954316 6.376348 2.554656 4.432815 25 C 8.025739 4.411722 7.683719 3.711414 5.852983 26 C 10.757301 1.237872 3.541211 1.424922 1.354500 27 C 11.049059 3.473992 1.358686 2.696892 1.325673 28 C 8.769222 3.527685 3.623980 1.360954 2.769960 29 C 9.682971 4.026054 2.416352 2.363818 2.425679 30 H 1.843514 11.027829 11.173693 8.882490 10.879682 31 H 5.302820 8.596291 7.870281 6.404868 7.946432 32 H 3.424983 13.361911 13.715258 11.345333 13.373141 33 H 3.078316 10.044752 10.993819 8.169736 10.307402 34 H 10.890975 1.762179 6.161320 2.996884 3.921985 35 H 9.451458 4.278855 8.349715 4.445447 6.237738 36 H 12.989387 4.626668 1.010342 4.592044 2.436027 37 H 11.974032 5.469580 1.008022 4.661076 3.200269 38 H 5.722546 6.640078 8.624045 5.139942 7.376816 39 H 6.843633 5.392320 6.970538 3.782063 5.829016 40 H 9.239029 2.579749 5.860380 2.081707 3.909618 41 H 6.177210 5.710259 8.223499 4.340450 6.715410 42 H 9.172447 3.199489 6.046455 2.632597 4.292210 43 H 8.069912 5.136363 8.324531 4.511678 6.552402 44 H 7.691357 4.358855 4.560210 2.074793 3.850038 45 H 9.485721 5.108864 2.700581 3.351398 3.403067 21 22 23 24 25 21 C 0.000000 22 C 3.370963 0.000000 23 C 1.518956 2.349122 0.000000 24 C 3.246854 1.552059 2.399804 0.000000 25 C 2.534235 2.400238 1.531618 1.544572 0.000000 26 C 5.394310 2.473071 4.725966 3.148569 4.571802 27 C 6.336887 4.172409 6.069058 5.059955 6.342762 28 C 4.103647 2.487289 3.872837 3.591615 4.494011 29 C 5.317525 3.734111 5.220758 4.756089 5.793406 30 H 6.243502 8.480461 6.863601 9.134400 8.321190 31 H 4.418080 6.587993 5.605156 7.044999 6.851561 32 H 7.701100 10.868854 8.845133 10.942200 9.954791 33 H 4.287882 7.566633 5.473059 7.500715 6.497026 34 H 5.153579 2.497797 4.180710 1.917983 3.201171 35 H 4.400390 3.079945 3.135483 2.327622 1.908323 36 H 8.334723 6.025004 8.050768 6.803865 8.194433 37 H 7.906089 6.126950 7.832001 7.065151 8.279178 38 H 1.093687 4.273437 2.164926 3.882546 2.853940 39 H 1.095134 3.320782 2.171589 3.017663 2.759410 40 H 4.249188 1.095960 2.986785 2.180776 2.889775 41 H 2.150406 3.102655 1.094003 3.294653 2.174866 42 H 3.162747 2.174656 2.836560 1.101374 2.190802 43 H 2.604617 3.356366 2.195509 2.206174 1.101977 44 H 3.377605 2.633180 3.317061 3.725468 4.263481 45 H 5.691179 4.617517 5.797960 5.645704 6.549113 26 27 28 29 30 26 C 0.000000 27 C 2.323271 0.000000 28 C 2.427056 2.376999 0.000000 29 C 2.790486 1.431377 1.361431 0.000000 30 H 10.294159 10.271634 8.126385 8.871162 0.000000 31 H 7.655898 7.148233 5.380728 5.776499 4.686980 32 H 12.722161 12.816851 10.685114 11.446317 4.474501 33 H 9.518535 9.945052 7.718910 8.665694 4.138450 34 H 2.678946 4.968347 4.331829 5.195283 10.855230 35 H 4.883977 7.026914 5.548635 6.779032 9.756657 36 H 3.788471 2.026587 4.399363 3.310932 12.116228 37 H 4.370171 2.063679 3.967313 2.630299 10.960480 38 H 6.357263 7.388674 5.188795 6.389940 6.257564 39 H 4.944555 5.779988 3.743537 4.837565 6.977992 40 H 2.663227 4.542570 3.172230 4.297640 8.986302 41 H 5.557455 6.896272 4.654902 6.003468 6.398326 42 H 3.186177 4.797776 3.451172 4.478491 9.224546 43 H 5.318008 7.019316 5.212068 6.459454 8.558613 44 H 3.378787 3.396662 1.083264 2.160140 7.052489 45 H 3.873097 2.207927 2.133139 1.082970 8.533020 31 32 33 34 35 31 H 0.000000 32 H 5.989165 0.000000 33 H 4.144952 3.485128 0.000000 34 H 8.708833 12.853146 9.417514 0.000000 35 H 8.668129 11.607837 8.195461 2.759684 0.000000 36 H 8.861812 14.681243 11.896735 6.305484 8.672356 37 H 7.648812 13.570293 11.035961 7.020168 9.063353 38 H 4.809556 7.181205 3.698342 5.790819 4.653109 39 H 4.363104 8.193087 4.827249 4.858854 4.643134 40 H 7.499152 11.620950 8.350883 2.426920 2.891433 41 H 5.952556 8.576592 5.320647 4.918703 3.358532 42 H 6.607679 10.739978 7.321340 2.449084 3.306686 43 H 6.941853 9.677534 6.200370 3.804526 2.507233 44 H 4.495172 9.654625 6.737344 4.857210 5.547977 45 H 5.288514 11.124793 8.582998 6.239893 7.678425 36 37 38 39 40 36 H 0.000000 37 H 1.729136 0.000000 38 H 9.370621 8.960239 0.000000 39 H 7.717991 7.330703 1.785259 0.000000 40 H 6.234679 6.493135 5.080516 4.343620 0.000000 41 H 8.877877 8.612707 2.473937 3.070321 3.456751 42 H 6.518242 6.719268 3.802323 2.573645 3.042102 43 H 8.846442 8.920690 2.560168 2.700420 3.942121 44 H 5.398041 4.755262 4.465786 3.192032 3.402396 45 H 3.695838 2.499756 6.742617 5.230540 5.219736 41 42 43 44 45 41 H 0.000000 42 H 3.878404 0.000000 43 H 2.791153 2.433627 0.000000 44 H 4.001839 3.627326 4.948211 0.000000 45 H 6.524052 5.307981 7.165888 2.523426 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.713540 1.626674 0.493842 2 15 0 1.561640 0.122957 -0.757816 3 15 0 5.358281 -0.681317 0.064018 4 8 0 2.457390 0.557922 0.514631 5 8 0 4.915999 0.891452 -0.306916 6 8 0 0.263089 -0.425660 -0.037844 7 8 0 4.171950 1.616100 2.010174 8 8 0 1.140622 1.503933 -1.431013 9 8 0 6.912131 -0.725894 -0.299360 10 8 0 4.708008 -1.556754 -1.070786 11 8 0 -4.900050 -2.828284 -0.378119 12 8 0 -2.854523 -3.902605 0.876308 13 8 0 -2.227754 -0.882164 0.985105 14 8 0 3.299906 2.886976 -0.151487 15 8 0 2.267027 -0.856267 -1.635652 16 8 0 5.064761 -0.906507 1.499509 17 8 0 -6.199294 -0.559959 0.174467 18 7 0 -5.815432 3.964094 -0.369528 19 7 0 -4.108905 0.350749 0.321586 20 7 0 -6.031460 1.708628 -0.062427 21 6 0 -0.541779 -1.470811 -0.644003 22 6 0 -3.601532 -0.991932 0.687155 23 6 0 -1.488089 -1.984077 0.427577 24 6 0 -3.727568 -2.060422 -0.431474 25 6 0 -2.517724 -2.971821 -0.129262 26 6 0 -5.515291 0.470649 0.126385 27 6 0 -5.229434 2.762048 -0.129282 28 6 0 -3.293105 1.438067 0.255198 29 6 0 -3.807535 2.674467 0.009901 30 1 0 4.564564 0.723475 2.200586 31 1 0 1.804555 2.218286 -1.280172 32 1 0 7.086552 -0.604763 -1.248548 33 1 0 3.708894 -1.462591 -1.207597 34 1 0 -5.621957 -2.190666 -0.161318 35 1 0 -3.812098 -4.064024 0.750160 36 1 0 -6.824283 3.996947 -0.325586 37 1 0 -5.308590 4.822270 -0.218680 38 1 0 0.105961 -2.273129 -1.008515 39 1 0 -1.091582 -1.038465 -1.486685 40 1 0 -4.165011 -1.313898 1.570307 41 1 0 -0.913507 -2.439676 1.239443 42 1 0 -3.608892 -1.568435 -1.409681 43 1 0 -2.151244 -3.480926 -1.035275 44 1 0 -2.240242 1.246579 0.423346 45 1 0 -3.166202 3.544686 -0.055174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2646184 0.0603480 0.0521728 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3753.8473011131 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.30853261 A.U. after 12 cycles Convg = 0.6070D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014393007 RMS 0.001641895 Step number 54 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00334 0.00431 0.00579 0.00788 0.00955 Eigenvalues --- 0.01195 0.01371 0.01649 0.01811 0.02286 Eigenvalues --- 0.02447 0.02565 0.02634 0.02654 0.02871 Eigenvalues --- 0.02915 0.03231 0.03401 0.03786 0.03890 Eigenvalues --- 0.04120 0.04423 0.04763 0.05048 0.05297 Eigenvalues --- 0.05414 0.05608 0.05673 0.05935 0.06080 Eigenvalues --- 0.06308 0.06482 0.06570 0.06814 0.07321 Eigenvalues --- 0.07749 0.07874 0.08971 0.11749 0.12100 Eigenvalues --- 0.12568 0.13769 0.13844 0.14439 0.14547 Eigenvalues --- 0.15088 0.15659 0.15803 0.15961 0.15994 Eigenvalues --- 0.15999 0.16059 0.16205 0.16557 0.16679 Eigenvalues --- 0.17016 0.17302 0.17385 0.17924 0.18587 Eigenvalues --- 0.18763 0.19312 0.19655 0.20252 0.21114 Eigenvalues --- 0.22186 0.22303 0.22505 0.22907 0.23312 Eigenvalues --- 0.24320 0.24569 0.24883 0.24991 0.25078 Eigenvalues --- 0.26043 0.27240 0.28377 0.29201 0.29931 Eigenvalues --- 0.30931 0.33774 0.33965 0.34255 0.34307 Eigenvalues --- 0.34384 0.34583 0.36986 0.37524 0.39756 Eigenvalues --- 0.40042 0.42263 0.44909 0.45941 0.48108 Eigenvalues --- 0.48482 0.49487 0.50353 0.51473 0.52874 Eigenvalues --- 0.53104 0.55589 0.56545 0.58838 0.61064 Eigenvalues --- 0.61531 0.61767 0.65442 0.67975 0.71290 Eigenvalues --- 0.72626 0.77051 0.77250 0.78221 0.80284 Eigenvalues --- 0.86550 0.90569 0.92668 0.94785 0.97147 Eigenvalues --- 0.97719 0.99821 0.99920 1.00259 1.02594 Eigenvalues --- 1.12452 1.22995 4.97637 8.258581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.166 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92730 -0.12566 0.16980 -0.04588 0.01464 DIIS coeff's: 0.24840 -0.18859 Cosine: 0.762 > 0.560 Length: 0.885 GDIIS step was calculated using 7 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.04199263 RMS(Int)= 0.00034209 Iteration 2 RMS(Cart)= 0.00099503 RMS(Int)= 0.00005605 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11695 -0.00163 -0.00173 0.00276 0.00103 3.11798 R2 3.06326 0.00611 0.00342 0.00116 0.00459 3.06785 R3 2.99360 -0.00475 0.00294 -0.00744 -0.00450 2.98910 R4 2.78752 0.00218 0.00090 0.00021 0.00110 2.78863 R5 3.05335 0.00637 0.00400 0.00089 0.00489 3.05824 R6 2.99125 0.00112 0.00224 -0.00026 0.00197 2.99322 R7 3.01027 -0.00054 -0.00167 0.00228 0.00061 3.01088 R8 2.82009 -0.00054 0.00060 -0.00086 -0.00026 2.81983 R9 3.16596 -0.00141 0.00125 -0.00587 -0.00462 3.16134 R10 3.01675 -0.00324 0.00004 -0.00314 -0.00310 3.01365 R11 2.97416 -0.00220 0.00146 -0.00207 -0.00061 2.97355 R12 2.80132 0.00127 -0.00001 0.00241 0.00240 2.80372 R13 2.74341 0.00159 0.00090 0.00056 0.00146 2.74487 R14 1.87758 0.00310 -0.00091 0.00635 0.00543 1.88301 R15 1.86486 0.00150 0.00267 -0.00139 0.00128 1.86614 R16 1.83805 0.00004 0.00004 0.00048 0.00053 1.83857 R17 1.91396 -0.00295 -0.00076 -0.00283 -0.00359 1.91037 R18 2.65045 -0.00111 0.00069 -0.00248 -0.00179 2.64867 R19 1.86568 0.00017 -0.00036 -0.00009 -0.00045 1.86523 R20 2.66643 -0.00118 0.00065 -0.00338 -0.00273 2.66370 R21 1.85050 -0.00092 -0.00067 -0.00228 -0.00294 1.84756 R22 2.66451 0.00061 0.00090 0.00096 0.00194 2.66645 R23 2.72026 0.00072 0.00127 -0.00118 0.00000 2.72026 R24 2.33924 0.00136 0.00041 0.00047 0.00087 2.34011 R25 2.56754 0.00069 -0.00044 0.00176 0.00132 2.56886 R26 1.90927 0.00032 0.00013 0.00063 0.00076 1.91003 R27 1.90489 0.00026 0.00005 0.00058 0.00063 1.90551 R28 2.79900 -0.00009 -0.00011 -0.00025 -0.00036 2.79864 R29 2.69271 0.00068 -0.00102 0.00186 0.00082 2.69353 R30 2.57183 -0.00011 -0.00008 0.00019 0.00010 2.57193 R31 2.55963 0.00059 0.00037 0.00111 0.00146 2.56109 R32 2.50516 -0.00006 -0.00014 -0.00032 -0.00046 2.50470 R33 2.87041 0.00267 0.00034 0.00480 0.00514 2.87555 R34 2.06677 -0.00003 0.00039 -0.00011 0.00028 2.06705 R35 2.06950 0.00002 0.00006 -0.00019 -0.00013 2.06937 R36 2.93297 -0.00077 -0.00180 -0.00027 -0.00193 2.93103 R37 2.07106 0.00028 -0.00011 0.00065 0.00054 2.07161 R38 2.89434 0.00079 -0.00083 0.00099 0.00002 2.89436 R39 2.06737 -0.00012 0.00032 -0.00029 0.00003 2.06739 R40 2.91882 -0.00128 -0.00121 -0.00071 -0.00190 2.91691 R41 2.08130 0.00016 0.00023 -0.00009 0.00014 2.08143 R42 2.08243 -0.00032 -0.00028 -0.00068 -0.00096 2.08147 R43 2.70491 0.00007 0.00073 -0.00038 0.00037 2.70528 R44 2.57273 -0.00032 0.00015 -0.00015 0.00001 2.57274 R45 2.04707 -0.00077 0.00062 -0.00033 0.00029 2.04736 R46 2.04652 0.00015 0.00003 0.00041 0.00044 2.04695 A1 1.85175 0.00182 0.00061 -0.01905 -0.01846 1.83329 A2 1.77623 -0.00030 -0.00281 0.00481 0.00194 1.77817 A3 1.92364 -0.00069 0.00886 0.00087 0.00974 1.93338 A4 1.82881 0.00392 0.00568 0.00088 0.00648 1.83529 A5 1.95996 -0.00165 -0.00844 0.00785 -0.00063 1.95932 A6 2.10088 -0.00240 -0.00284 0.00123 -0.00171 2.09916 A7 1.76185 0.00082 -0.00308 0.00367 0.00065 1.76250 A8 1.81930 -0.00022 0.00623 0.00115 0.00747 1.82677 A9 1.95826 0.00162 0.00060 0.00037 0.00110 1.95937 A10 1.85029 -0.00163 -0.00492 -0.00496 -0.01001 1.84028 A11 2.01296 -0.00167 -0.00330 -0.00277 -0.00613 2.00683 A12 2.03218 0.00110 0.00415 0.00286 0.00691 2.03908 A13 1.80572 -0.00032 -0.00020 0.00511 0.00508 1.81080 A14 1.82705 -0.00170 -0.00594 -0.00784 -0.01381 1.81325 A15 1.88046 0.00183 0.00706 -0.00423 0.00272 1.88318 A16 1.79518 0.00035 -0.00924 0.01475 0.00561 1.80079 A17 1.99205 -0.00128 -0.00228 0.00148 -0.00075 1.99130 A18 2.13165 0.00085 0.00874 -0.00794 0.00081 2.13246 A19 2.19778 -0.00204 -0.00155 -0.01691 -0.01846 2.17932 A20 2.10859 0.01439 -0.00531 0.01080 0.00549 2.11408 A21 2.11113 0.00036 -0.00377 0.00403 0.00026 2.11139 A22 1.87946 0.00369 -0.00547 0.01397 0.00850 1.88796 A23 1.96615 -0.00072 0.00613 -0.00937 -0.00324 1.96291 A24 1.97491 -0.00009 0.00162 -0.00141 0.00021 1.97512 A25 2.04122 -0.00056 0.00415 -0.00963 -0.00547 2.03574 A26 1.84008 -0.00192 0.00209 -0.00470 -0.00261 1.83747 A27 1.82383 0.00026 -0.00122 0.00386 0.00264 1.82647 A28 1.93821 0.00067 -0.00110 0.00375 0.00277 1.94098 A29 2.03951 0.00011 0.00138 -0.00111 0.00047 2.03998 A30 2.10584 -0.00010 0.00187 -0.00193 0.00015 2.10598 A31 2.05768 0.00004 0.00126 -0.00094 0.00055 2.05823 A32 2.03553 -0.00016 -0.00101 -0.00051 -0.00145 2.03408 A33 2.13051 0.00065 0.00161 0.00095 0.00264 2.13315 A34 2.11499 -0.00050 -0.00009 -0.00068 -0.00077 2.11422 A35 2.09758 -0.00004 -0.00029 0.00010 -0.00025 2.09733 A36 1.86932 0.00306 -0.00266 0.00448 0.00182 1.87114 A37 1.91658 -0.00171 -0.00127 -0.00024 -0.00150 1.91508 A38 1.89168 -0.00075 0.00124 -0.00505 -0.00380 1.88788 A39 1.93501 -0.00058 0.00152 -0.00146 0.00006 1.93507 A40 1.94279 -0.00025 -0.00067 0.00386 0.00317 1.94597 A41 1.90762 0.00023 0.00173 -0.00161 0.00010 1.90772 A42 1.89160 0.00086 0.00065 0.00075 0.00129 1.89289 A43 1.85982 -0.00036 -0.00295 0.00319 0.00046 1.86028 A44 1.93213 -0.00011 0.00257 -0.00202 0.00051 1.93265 A45 2.00244 -0.00071 0.00035 -0.00438 -0.00409 1.99835 A46 1.86406 0.00022 0.00024 0.00526 0.00553 1.86959 A47 1.91430 0.00012 -0.00067 -0.00294 -0.00367 1.91063 A48 1.91207 0.00141 -0.00122 0.00826 0.00709 1.91917 A49 1.86403 -0.00151 -0.00125 -0.00469 -0.00605 1.85798 A50 1.87678 0.00027 0.00297 -0.00316 -0.00017 1.87661 A51 1.96086 0.00031 0.00416 -0.00084 0.00333 1.96419 A52 1.91458 -0.00042 -0.00292 -0.00010 -0.00305 1.91152 A53 1.93297 -0.00005 -0.00167 0.00047 -0.00118 1.93179 A54 2.00134 -0.00039 -0.00149 0.00036 -0.00120 2.00014 A55 1.90108 -0.00019 0.00085 -0.00073 0.00004 1.90112 A56 1.94811 0.00035 0.00111 0.00175 0.00292 1.95103 A57 1.77378 0.00021 -0.00284 0.00212 -0.00056 1.77323 A58 1.90060 0.00025 0.00069 -0.00153 -0.00089 1.89972 A59 1.93153 -0.00027 0.00144 -0.00211 -0.00069 1.93084 A60 1.90369 0.00041 -0.00217 -0.00121 -0.00334 1.90035 A61 1.91954 -0.00118 -0.00269 -0.00111 -0.00378 1.91575 A62 1.93965 0.00033 0.00046 0.00002 0.00045 1.94010 A63 1.78971 0.00088 0.00006 0.00195 0.00195 1.79166 A64 1.95334 -0.00034 0.00157 0.00289 0.00448 1.95782 A65 1.95221 -0.00009 0.00254 -0.00245 0.00010 1.95231 A66 2.06009 0.00079 0.00015 0.00194 0.00213 2.06221 A67 2.16011 -0.00081 -0.00051 -0.00170 -0.00218 2.15793 A68 2.06249 0.00006 0.00046 -0.00014 0.00026 2.06275 A69 2.03869 -0.00005 0.00012 -0.00053 -0.00040 2.03829 A70 2.09413 0.00009 0.00012 -0.00011 0.00002 2.09415 A71 2.15013 -0.00003 -0.00025 0.00063 0.00037 2.15049 A72 2.10349 0.00052 -0.00008 0.00098 0.00087 2.10435 A73 2.01951 0.00000 0.00019 0.00010 0.00028 2.01979 A74 2.16007 -0.00052 -0.00011 -0.00095 -0.00108 2.15899 A75 2.03582 0.00004 0.00001 -0.00026 -0.00027 2.03556 A76 2.13325 0.00028 -0.00086 0.00195 0.00107 2.13433 A77 2.11392 -0.00031 0.00084 -0.00156 -0.00075 2.11317 D1 -1.22658 -0.00051 -0.02598 -0.00513 -0.03113 -1.25770 D2 -3.13517 -0.00524 -0.03121 -0.00177 -0.03297 3.11505 D3 0.89940 -0.00177 -0.03090 -0.00682 -0.03773 0.86167 D4 -0.83791 -0.00189 0.02850 -0.03840 -0.00995 -0.84786 D5 1.03312 -0.00006 0.02760 -0.03972 -0.01214 1.02097 D6 -2.94049 -0.00127 0.02193 -0.03169 -0.00967 -2.95016 D7 1.19125 0.00142 -0.00313 -0.00524 -0.00835 1.18290 D8 -0.73489 -0.00170 -0.00449 0.01338 0.00888 -0.72601 D9 -2.96107 -0.00121 0.00439 0.00061 0.00499 -2.95608 D10 -2.78003 0.00201 0.02774 -0.00660 0.02106 -2.75897 D11 -0.86342 0.00047 0.02304 -0.01034 0.01275 -0.85067 D12 1.35041 0.00269 0.03312 -0.00574 0.02740 1.37781 D13 -2.62554 -0.00049 -0.05123 0.08116 0.02992 -2.59562 D14 1.76519 -0.00006 -0.05558 0.08005 0.02461 1.78979 D15 -0.51098 0.00117 -0.05394 0.08264 0.02857 -0.48241 D16 0.50478 -0.00005 -0.01726 0.02414 0.00685 0.51163 D17 2.35589 0.00020 -0.02002 0.02687 0.00680 2.36269 D18 -1.66221 -0.00267 -0.02602 0.02094 -0.00499 -1.66720 D19 -2.62900 0.00381 -0.01455 0.01731 0.00279 -2.62621 D20 1.77951 0.00411 -0.00256 0.00211 -0.00043 1.77908 D21 -0.51365 0.00304 -0.01375 0.01967 0.00588 -0.50777 D22 -1.13538 0.00024 0.01612 -0.03786 -0.02172 -1.15710 D23 0.76320 -0.00158 0.00661 -0.03979 -0.03311 0.73010 D24 3.10956 -0.00113 0.00898 -0.03669 -0.02780 3.08177 D25 -0.96288 0.00207 -0.05166 0.09089 0.03902 -0.92387 D26 -2.84532 0.00285 -0.04682 0.08275 0.03609 -2.80923 D27 1.17432 0.00364 -0.04152 0.07229 0.03083 1.20515 D28 2.91030 -0.00049 0.02324 -0.07649 -0.05327 2.85703 D29 0.80780 -0.00065 0.02369 -0.07727 -0.05358 0.75422 D30 -1.27499 0.00052 0.02158 -0.07216 -0.05057 -1.32556 D31 0.72695 0.00088 -0.01864 0.02916 0.01045 0.73740 D32 2.70052 0.00079 -0.02248 0.03151 0.00910 2.70962 D33 -1.44472 0.00056 -0.01931 0.02950 0.01019 -1.43453 D34 2.49211 0.00043 0.01363 0.00030 0.01391 2.50602 D35 0.54207 -0.00022 0.01607 -0.00079 0.01530 0.55737 D36 -1.62938 0.00051 0.01443 0.00313 0.01756 -1.61183 D37 -2.41347 0.00073 -0.01739 0.04128 0.02391 -2.38955 D38 -0.24981 0.00016 -0.01836 0.03836 0.02001 -0.22980 D39 1.83078 0.00002 -0.01954 0.03562 0.01616 1.84694 D40 1.99754 0.00025 0.01621 -0.03387 -0.01764 1.97990 D41 -0.13038 -0.00002 0.01265 -0.03477 -0.02206 -0.15245 D42 -2.20585 0.00069 0.01373 -0.03120 -0.01743 -2.22328 D43 0.17434 -0.00017 -0.00515 0.00327 -0.00185 0.17250 D44 -2.99023 0.00006 -0.00551 0.00298 -0.00249 -2.99271 D45 2.88782 -0.00006 0.00831 -0.00702 0.00125 2.88907 D46 -0.27676 0.00017 0.00795 -0.00730 0.00061 -0.27614 D47 -3.02638 0.00037 0.02572 -0.02837 -0.00256 -3.02893 D48 1.18111 0.00066 0.02878 -0.03017 -0.00147 1.17965 D49 -0.94408 0.00081 0.02925 -0.02745 0.00181 -0.94227 D50 0.04532 0.00021 0.03683 -0.03240 0.00449 0.04981 D51 -2.03037 0.00051 0.03988 -0.03421 0.00558 -2.02479 D52 2.12762 0.00066 0.04036 -0.03149 0.00886 2.13648 D53 -0.09261 -0.00037 -0.00350 0.00640 0.00290 -0.08971 D54 3.01632 0.00096 0.00097 0.00944 0.01042 3.02674 D55 3.11821 -0.00027 -0.01453 0.01033 -0.00421 3.11400 D56 -0.05605 0.00106 -0.01005 0.01337 0.00331 -0.05274 D57 -3.05914 -0.00043 -0.00392 -0.00421 -0.00814 -3.06728 D58 0.06678 -0.00006 -0.00789 0.00486 -0.00303 0.06375 D59 0.00942 -0.00057 0.00762 -0.00842 -0.00079 0.00862 D60 3.13534 -0.00021 0.00365 0.00065 0.00432 3.13966 D61 -3.11760 0.00064 0.00980 -0.00488 0.00491 -3.11270 D62 0.05867 -0.00081 0.00504 -0.00819 -0.00315 0.05553 D63 3.10035 0.00036 0.00182 -0.00184 -0.00002 3.10033 D64 -0.01746 0.00011 0.00218 -0.00153 0.00065 -0.01681 D65 0.94662 0.00123 0.03945 -0.03177 0.00770 0.95433 D66 3.01542 0.00047 0.03967 -0.03270 0.00695 3.02237 D67 -1.10972 0.00031 0.03827 -0.03276 0.00552 -1.10420 D68 3.03735 0.00070 0.03716 -0.03014 0.00704 3.04439 D69 -1.17703 -0.00006 0.03738 -0.03107 0.00628 -1.17075 D70 0.98101 -0.00022 0.03598 -0.03113 0.00486 0.98587 D71 -1.11833 0.00042 0.03994 -0.03054 0.00942 -1.10891 D72 0.95047 -0.00035 0.04016 -0.03147 0.00866 0.95913 D73 3.10852 -0.00051 0.03876 -0.03153 0.00723 3.11575 D74 2.56477 -0.00028 0.01486 -0.02564 -0.01075 2.55403 D75 0.51723 -0.00000 0.01631 -0.02624 -0.00989 0.50735 D76 -1.52183 0.00011 0.01579 -0.02428 -0.00848 -1.53031 D77 -1.62499 0.00012 0.01382 -0.02512 -0.01129 -1.63627 D78 2.61066 0.00040 0.01527 -0.02573 -0.01043 2.60023 D79 0.57159 0.00050 0.01475 -0.02376 -0.00902 0.56257 D80 0.47261 0.00000 0.01386 -0.02347 -0.00962 0.46299 D81 -1.57493 0.00028 0.01531 -0.02408 -0.00876 -1.58369 D82 2.66919 0.00038 0.01479 -0.02211 -0.00735 2.66184 D83 -1.58388 0.00087 0.00256 0.01744 0.01999 -1.56389 D84 0.45069 0.00015 -0.00138 0.01664 0.01525 0.46595 D85 2.54574 0.00040 0.00245 0.01631 0.01875 2.56449 D86 2.60244 -0.00005 0.00243 0.01082 0.01326 2.61569 D87 -1.64618 -0.00078 -0.00151 0.01001 0.00852 -1.63766 D88 0.44887 -0.00053 0.00232 0.00969 0.01202 0.46089 D89 0.45469 0.00030 0.00450 0.01121 0.01570 0.47039 D90 2.48926 -0.00043 0.00056 0.01041 0.01096 2.50022 D91 -1.69888 -0.00018 0.00439 0.01008 0.01447 -1.68442 D92 -0.66676 0.00034 -0.00994 0.00257 -0.00739 -0.67414 D93 -2.68993 -0.00008 -0.00636 0.00343 -0.00296 -2.69289 D94 1.49743 -0.00016 -0.00953 0.00005 -0.00948 1.48794 D95 1.45209 -0.00008 -0.01277 0.00377 -0.00904 1.44305 D96 -0.57108 -0.00051 -0.00920 0.00462 -0.00462 -0.57570 D97 -2.66691 -0.00058 -0.01237 0.00125 -0.01114 -2.67805 D98 -2.81465 0.00020 -0.01289 0.00225 -0.01062 -2.82528 D99 1.44536 -0.00022 -0.00931 0.00311 -0.00620 1.43916 D100 -0.65047 -0.00030 -0.01249 -0.00027 -0.01272 -0.66319 D101 3.13676 0.00014 -0.00429 0.00686 0.00258 3.13934 D102 0.01595 -0.00015 -0.00094 0.00020 -0.00075 0.01520 D103 -0.02934 0.00039 -0.00466 0.00654 0.00189 -0.02745 D104 3.13303 0.00010 -0.00131 -0.00012 -0.00144 3.13159 D105 0.03174 -0.00013 -0.00043 -0.00129 -0.00171 0.03003 D106 -3.13038 0.00016 -0.00371 0.00533 0.00160 -3.12878 D107 -3.09287 -0.00054 0.00385 -0.01113 -0.00726 -3.10013 D108 0.02819 -0.00025 0.00057 -0.00451 -0.00395 0.02424 Item Value Threshold Converged? Maximum Force 0.014393 0.002500 NO RMS Force 0.001642 0.001667 YES Maximum Displacement 0.161337 0.010000 NO RMS Displacement 0.041633 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.897299 0.000000 3 P 2.870906 3.974413 0.000000 4 O 1.649963 1.618350 3.174243 0.000000 5 O 1.623436 3.452108 1.672910 2.597702 0.000000 6 O 4.044130 1.583945 5.108702 2.470781 4.827977 7 O 1.581765 4.084459 3.242988 2.509788 2.545608 8 O 3.201144 1.593290 4.995570 2.542305 3.979615 9 O 4.054148 5.435508 1.594756 4.694143 2.571038 10 O 3.673427 3.570213 1.573533 3.437663 2.557070 11 O 9.740377 7.131518 10.459492 8.149362 10.476654 12 O 8.560001 6.185346 8.783951 6.910944 9.140083 13 O 6.481569 4.317420 7.628101 4.935810 7.466669 14 O 1.475678 3.298734 4.128160 2.574338 2.574539 15 O 3.577734 1.492190 3.559555 2.583703 3.431425 16 O 3.050457 4.318379 1.483667 3.147922 2.554502 17 O 10.184638 7.874643 11.554789 8.757716 11.231022 18 N 9.908777 8.352555 12.150501 9.037077 11.221212 19 N 7.958388 5.805788 9.531838 6.598195 9.080418 20 N 9.805094 7.815791 11.657304 8.620988 11.015209 21 C 5.376156 2.643256 5.991257 3.798097 5.933213 22 C 7.789938 5.503318 8.973481 6.271225 8.777857 23 C 6.315613 3.890161 6.938319 4.677378 7.017087 24 C 8.364001 5.752276 9.185067 6.789049 9.121526 25 C 7.754158 5.161978 8.160836 6.118558 8.337287 26 C 9.342027 7.168542 10.940477 8.009763 10.469283 27 C 9.088170 7.340481 11.166965 8.064306 10.365154 28 C 7.054872 5.161497 8.931293 5.859555 8.280127 29 C 7.661849 6.022790 9.796764 6.676012 8.959024 30 H 2.116125 4.271810 2.689914 2.707356 2.549714 31 H 2.655154 2.171703 4.792374 2.541401 3.515498 32 H 4.419672 5.586681 2.170393 5.077487 2.813078 33 H 3.492884 2.685272 2.219112 2.886868 2.753577 34 H 10.119785 7.592498 11.063572 8.569544 10.970460 35 H 9.414451 6.975771 9.728351 7.767291 10.034587 36 H 10.891254 9.274395 13.094786 9.980239 12.200660 37 H 9.663539 8.367500 12.057476 8.941934 11.022604 38 H 5.497299 2.796332 5.578539 3.965315 5.756463 39 H 5.848335 3.008051 6.668701 4.390349 6.422073 40 H 8.497238 6.374797 9.640590 6.977315 9.526879 41 H 6.163960 4.060755 6.540736 4.525876 6.816347 42 H 8.229685 5.505559 9.133157 6.725747 8.942980 43 H 7.915356 5.190203 8.056568 6.311403 8.304806 44 H 6.004530 4.167050 7.868734 4.784231 7.232210 45 H 7.223014 5.904539 9.562592 6.442197 8.571473 6 7 8 9 10 6 O 0.000000 7 O 4.867588 0.000000 8 O 2.528090 4.568382 0.000000 9 O 6.660919 4.293424 6.298680 0.000000 10 O 4.682808 4.448539 4.724834 2.482619 0.000000 11 O 5.711005 10.379528 7.560469 11.958799 9.659570 12 O 4.759868 8.976529 7.123599 10.250532 8.049204 13 O 2.748144 6.952590 4.835726 9.211278 7.222116 14 O 4.481388 2.651986 2.835042 5.113057 4.739933 15 O 2.594611 4.813833 2.628955 4.848667 2.613860 16 O 5.093102 2.733866 5.479721 2.583850 2.676578 17 O 6.469646 10.770999 7.856170 13.114155 10.992544 18 N 7.486523 10.572137 7.509540 13.613747 11.919841 19 N 4.452180 8.561917 5.716246 11.095379 9.107388 20 N 6.636555 10.439476 7.366724 13.193810 11.262456 21 C 1.452521 6.230961 3.512037 7.487552 5.239156 22 C 3.982712 8.314470 5.820389 10.545916 8.471900 23 C 2.394391 6.881636 4.763849 8.477587 6.318536 24 C 4.337448 9.052763 6.168084 10.698458 8.430466 25 C 3.777314 8.378255 5.953603 9.641329 7.350235 26 C 5.845598 9.953909 6.977419 12.497621 10.470759 27 C 6.335732 9.743020 6.681707 12.670443 10.881885 28 C 4.015844 7.695311 4.806524 10.470963 8.642890 29 C 5.100241 8.327467 5.343936 11.291230 9.580983 30 H 5.002495 0.996445 5.051714 3.739572 3.993625 31 H 3.297030 4.071215 0.987518 5.983561 4.777976 32 H 6.922197 4.926499 6.324483 0.972931 2.561855 33 H 3.760679 4.453239 3.925368 3.405002 1.010924 34 H 6.150691 10.734698 7.868251 12.590902 10.340294 35 H 5.524771 9.856664 7.793812 11.198026 8.966375 36 H 8.342686 11.531599 8.475201 14.571838 12.833285 37 H 7.636386 10.298761 7.404391 13.482375 11.930751 38 H 2.092563 6.384720 3.919841 6.990491 4.614832 39 H 2.073853 6.864821 3.408400 8.115969 5.846824 40 H 4.811308 8.858800 6.774308 11.222834 9.209975 41 H 2.658874 6.521640 5.181915 8.072275 6.029128 42 H 4.266703 9.087379 5.714689 10.609352 8.303948 43 H 4.031900 8.670645 6.018460 9.455979 7.063423 44 H 3.035975 6.638703 3.922339 9.413006 7.636770 45 H 5.224088 7.902152 5.011910 11.003454 9.460036 11 12 13 14 15 11 O 0.000000 12 O 2.625694 0.000000 13 O 3.572023 3.065593 0.000000 14 O 10.022480 9.204515 6.821441 0.000000 15 O 7.527429 6.428404 5.206432 4.138975 0.000000 16 O 10.299693 8.432824 7.300364 4.505689 4.251102 17 O 2.672755 4.779417 4.068719 10.166935 8.665026 18 N 6.850002 8.486705 6.186245 9.271871 9.506551 19 N 3.349575 4.456903 2.346762 7.902337 6.785103 20 N 4.684172 6.508352 4.723898 9.479867 8.833946 21 C 4.572807 3.688753 2.425518 5.815209 3.027812 22 C 2.485989 2.998849 1.411022 8.002703 6.314890 23 C 3.606638 2.393771 1.439499 6.848595 4.404251 24 C 1.401613 2.416813 2.376168 8.624109 6.225796 25 C 2.398029 1.409571 2.380559 8.253536 5.418750 26 C 3.392510 5.165773 3.658735 9.207016 8.094023 27 C 5.602294 7.135028 4.856057 8.612548 8.469594 28 C 4.601574 5.380028 2.660604 6.830630 6.318511 29 C 5.621271 6.687969 4.017674 7.194262 7.230686 30 H 10.426174 8.806867 7.084597 3.441387 4.777415 31 H 8.495268 8.001018 5.622359 1.953858 3.135503 32 H 12.172626 10.583927 9.558818 5.282177 4.838686 33 H 8.715496 7.225531 6.318760 4.455448 1.631659 34 H 0.987036 3.413870 3.812384 10.302362 8.129049 35 H 1.997425 0.977687 3.550298 9.982213 7.242298 36 H 7.087977 8.914684 6.837167 10.277106 10.398157 37 H 7.660176 9.119043 6.601926 8.920678 9.587325 38 H 5.072161 3.878595 3.376581 6.090538 2.619158 39 H 4.356426 4.120648 2.732972 6.038025 3.381017 40 H 2.566100 2.972939 2.070726 8.784111 7.202258 41 H 4.323385 2.455527 2.053611 6.905593 4.519544 42 H 2.079331 3.349816 2.852294 8.345988 5.926758 43 H 2.894542 2.078702 3.294390 8.424318 5.153686 44 H 4.931098 5.189810 2.208728 5.867672 5.397376 45 H 6.609533 7.495822 4.648933 6.589593 7.184879 16 17 18 19 20 16 O 0.000000 17 O 11.343908 0.000000 18 N 12.099421 4.572591 0.000000 19 N 9.338318 2.287114 4.056872 0.000000 20 N 11.521244 2.286851 2.286616 2.386065 0.000000 21 C 6.049752 5.780018 7.544859 4.105527 6.346701 22 C 8.695947 2.683835 5.531778 1.480977 3.710124 23 C 6.705935 4.930046 7.387903 3.505857 5.868547 24 C 9.067370 2.950324 6.365392 2.550277 4.423544 25 C 8.000743 4.410233 7.670772 3.704461 5.843719 26 C 10.761370 1.238335 3.542124 1.425353 1.355273 27 C 11.074151 3.473833 1.359385 2.697696 1.325429 28 C 8.787840 3.529108 3.624671 1.361007 2.770104 29 C 9.711960 4.026978 2.417136 2.364455 2.425880 30 H 1.854923 11.035528 11.207569 8.892573 10.899524 31 H 5.315935 8.671135 7.952270 6.478314 8.027220 32 H 3.424316 13.353719 13.776310 11.351465 13.399715 33 H 3.085035 10.020255 10.994774 8.149926 10.295271 34 H 10.874966 1.763697 6.160020 2.998091 3.921480 35 H 9.397202 4.287553 8.351374 4.444405 6.241539 36 H 13.020277 4.626456 1.010743 4.594241 2.436592 37 H 12.014863 5.470257 1.008355 4.663059 3.200834 38 H 5.746610 6.628407 8.585246 5.123763 7.348798 39 H 6.884220 5.376282 6.919226 3.759275 5.790868 40 H 9.221471 2.581583 5.872103 2.085876 3.917700 41 H 6.123460 5.722061 8.224163 4.342263 6.720101 42 H 9.183267 3.187556 6.021889 2.623195 4.270832 43 H 8.059797 5.130338 8.307432 4.506277 6.539301 44 H 7.711070 4.361294 4.560701 2.075141 3.850519 45 H 9.524095 5.109982 2.702339 3.351801 3.403794 21 22 23 24 25 21 C 0.000000 22 C 3.372087 0.000000 23 C 1.521674 2.352197 0.000000 24 C 3.247143 1.551035 2.400903 0.000000 25 C 2.539321 2.398120 1.531629 1.543564 0.000000 26 C 5.377853 2.472164 4.721537 3.141531 4.565005 27 C 6.307451 4.173505 6.058880 5.049935 6.330856 28 C 4.081657 2.488974 3.863062 3.586700 4.484607 29 C 5.288302 3.735778 5.209038 4.748343 5.781611 30 H 6.258715 8.482510 6.853248 9.135890 8.309388 31 H 4.422856 6.650375 5.620630 7.099380 6.877694 32 H 7.674394 10.847841 8.784759 10.907564 9.885480 33 H 4.263566 7.534198 5.413669 7.468668 6.441839 34 H 5.151032 2.496292 4.182432 1.915174 3.199913 35 H 4.405335 3.076652 3.135992 2.328056 1.907829 36 H 8.303509 6.027557 8.042289 6.793024 8.182965 37 H 7.872612 6.130122 7.821563 7.055396 8.266970 38 H 1.093834 4.273229 2.167478 3.878469 2.856925 39 H 1.095063 3.319086 2.176199 3.021818 2.772059 40 H 4.257275 1.096246 2.997371 2.177387 2.890220 41 H 2.150578 3.111389 1.094018 3.297955 2.174038 42 H 3.157050 2.173154 2.833998 1.101447 2.189469 43 H 2.617616 3.356285 2.198320 2.204967 1.101468 44 H 3.357415 2.636423 3.306777 3.722961 4.254940 45 H 5.657832 4.619155 5.783663 5.637435 6.535518 26 27 28 29 30 26 C 0.000000 27 C 2.323566 0.000000 28 C 2.426955 2.376976 0.000000 29 C 2.790868 1.431571 1.361438 0.000000 30 H 10.305540 10.298705 8.146286 8.899563 0.000000 31 H 7.733047 7.230221 5.458278 5.858044 4.678432 32 H 12.729699 12.862337 10.714657 11.496673 4.499107 33 H 9.499378 9.940446 7.709660 8.664365 4.131142 34 H 2.679297 4.967307 4.332384 5.195163 10.853079 35 H 4.887069 7.027704 5.545474 6.776920 9.725740 36 H 3.789844 2.027821 4.400758 3.312340 12.149654 37 H 4.371496 2.064671 3.968527 2.631328 11.000138 38 H 6.337743 7.354922 5.165580 6.357725 6.274873 39 H 4.918143 5.734020 3.709709 4.792782 7.004156 40 H 2.666343 4.552551 3.180261 4.307625 8.985630 41 H 5.562739 6.896816 4.651896 6.000025 6.365585 42 H 3.170603 4.775627 3.440474 4.461557 9.237810 43 H 5.309051 7.004779 5.205358 6.448028 8.558733 44 H 3.379160 3.396621 1.083417 2.159661 7.072066 45 H 3.873721 2.208932 2.132895 1.083200 8.567921 31 32 33 34 35 31 H 0.000000 32 H 6.007093 0.000000 33 H 4.135988 3.468280 0.000000 34 H 8.772469 12.816738 9.382029 0.000000 35 H 8.694942 11.509669 8.120617 2.765300 0.000000 36 H 8.944181 14.738333 11.895516 6.304337 8.676854 37 H 7.729018 13.645444 11.042329 7.019764 9.065400 38 H 4.789330 7.130987 3.662934 5.784445 4.658138 39 H 4.387972 8.200977 4.839226 4.856205 4.654367 40 H 7.562564 11.590503 8.310918 2.420334 2.887301 41 H 5.943754 8.475947 5.223584 4.926586 3.360945 42 H 6.669204 10.728604 7.309661 2.444394 3.308417 43 H 6.970533 9.612362 6.159424 3.798078 2.500051 44 H 4.565565 9.681800 6.726754 4.858400 5.543105 45 H 5.367898 11.192305 8.588101 6.239447 7.674520 36 37 38 39 40 36 H 0.000000 37 H 1.730049 0.000000 38 H 9.333361 8.921194 0.000000 39 H 7.668214 7.278064 1.785386 0.000000 40 H 6.247283 6.506996 5.088755 4.346314 0.000000 41 H 8.882378 8.613637 2.475607 3.072337 3.477230 42 H 6.492661 6.696056 3.790037 2.572266 3.037996 43 H 8.829212 8.904892 2.567840 2.726998 3.941126 44 H 5.399571 4.756338 4.445714 3.162294 3.411723 45 H 3.698243 2.501792 6.705753 5.181123 5.230404 41 42 43 44 45 41 H 0.000000 42 H 3.876673 0.000000 43 H 2.787683 2.435267 0.000000 44 H 3.995786 3.621383 4.944357 0.000000 45 H 6.516954 5.290828 7.153014 2.521930 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.729903 1.631401 0.481963 2 15 0 1.573081 0.166106 -0.781118 3 15 0 5.350840 -0.705975 0.092937 4 8 0 2.471321 0.564709 0.504704 5 8 0 4.921187 0.860606 -0.306874 6 8 0 0.256501 -0.363041 -0.077200 7 8 0 4.176801 1.640201 1.999257 8 8 0 1.170946 1.559925 -1.440002 9 8 0 6.901591 -0.778607 -0.271949 10 8 0 4.677123 -1.580364 -1.028471 11 8 0 -4.875945 -2.850518 -0.370519 12 8 0 -2.799781 -3.891094 0.854641 13 8 0 -2.222374 -0.883368 0.988978 14 8 0 3.339009 2.887990 -0.185726 15 8 0 2.257188 -0.823649 -1.663736 16 8 0 5.057614 -0.905643 1.533569 17 8 0 -6.203012 -0.600681 0.195829 18 7 0 -5.872950 3.926523 -0.355593 19 7 0 -4.120813 0.334388 0.340679 20 7 0 -6.061103 1.669327 -0.042099 21 6 0 -0.547964 -1.408323 -0.685510 22 6 0 -3.597358 -1.004597 0.696219 23 6 0 -1.467185 -1.956067 0.396388 24 6 0 -3.718335 -2.062642 -0.431440 25 6 0 -2.490114 -2.955048 -0.152739 26 6 0 -5.529567 0.437506 0.149866 27 6 0 -5.271809 2.731802 -0.112284 28 6 0 -3.318985 1.431898 0.270788 29 6 0 -3.848596 2.661872 0.025455 30 1 0 4.562216 0.746969 2.214885 31 1 0 1.847706 2.261427 -1.281625 32 1 0 7.074425 -0.698892 -1.226081 33 1 0 3.686956 -1.441648 -1.177785 34 1 0 -5.605434 -2.224164 -0.147437 35 1 0 -3.752126 -4.077109 0.735020 36 1 0 -6.882573 3.947241 -0.312794 37 1 0 -5.376166 4.791589 -0.208469 38 1 0 0.103591 -2.194388 -1.078004 39 1 0 -1.117333 -0.965183 -1.509287 40 1 0 -4.153288 -1.344800 1.577672 41 1 0 -0.867281 -2.413447 1.188723 42 1 0 -3.618242 -1.557789 -1.405242 43 1 0 -2.132328 -3.457049 -1.065545 44 1 0 -2.262507 1.253451 0.431420 45 1 0 -3.216803 3.539026 -0.043556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2652855 0.0601910 0.0521082 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3753.2814411680 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.30960786 A.U. after 11 cycles Convg = 0.5347D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011696677 RMS 0.001352809 Step number 55 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00299 0.00431 0.00526 0.00732 0.00911 Eigenvalues --- 0.01196 0.01238 0.01422 0.01801 0.02286 Eigenvalues --- 0.02446 0.02550 0.02639 0.02657 0.02872 Eigenvalues --- 0.02915 0.03233 0.03426 0.03774 0.03835 Eigenvalues --- 0.04032 0.04379 0.04713 0.05062 0.05297 Eigenvalues --- 0.05396 0.05522 0.05660 0.05938 0.06071 Eigenvalues --- 0.06125 0.06358 0.06488 0.06813 0.07322 Eigenvalues --- 0.07764 0.07814 0.09070 0.11772 0.12091 Eigenvalues --- 0.12533 0.13742 0.14285 0.14433 0.14514 Eigenvalues --- 0.14895 0.15543 0.15724 0.15903 0.15996 Eigenvalues --- 0.15997 0.16045 0.16104 0.16241 0.16707 Eigenvalues --- 0.16992 0.17171 0.17547 0.18145 0.18634 Eigenvalues --- 0.19082 0.19308 0.19610 0.20222 0.20606 Eigenvalues --- 0.22242 0.22385 0.22570 0.22914 0.23409 Eigenvalues --- 0.24008 0.24619 0.24891 0.24996 0.25349 Eigenvalues --- 0.26303 0.27366 0.28082 0.29581 0.29914 Eigenvalues --- 0.32883 0.33799 0.33980 0.34279 0.34327 Eigenvalues --- 0.34392 0.34583 0.36905 0.38189 0.39965 Eigenvalues --- 0.40159 0.42545 0.44114 0.45166 0.47783 Eigenvalues --- 0.48493 0.49300 0.50336 0.51492 0.52710 Eigenvalues --- 0.53108 0.55615 0.56546 0.58648 0.61063 Eigenvalues --- 0.61258 0.61765 0.65296 0.67978 0.71244 Eigenvalues --- 0.72911 0.77093 0.77397 0.78159 0.80306 Eigenvalues --- 0.87076 0.90508 0.92689 0.94505 0.97203 Eigenvalues --- 0.98627 0.99761 0.99931 1.00482 1.02290 Eigenvalues --- 1.15382 1.21193 4.94812 8.221521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.205 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.23210 -0.94206 -0.18212 -0.26695 0.00289 DIIS coeff's: 0.10983 0.22486 -0.17855 Cosine: 0.857 > 0.490 Length: 0.802 GDIIS step was calculated using 8 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.12203742 RMS(Int)= 0.00252842 Iteration 2 RMS(Cart)= 0.00887801 RMS(Int)= 0.00008591 Iteration 3 RMS(Cart)= 0.00002299 RMS(Int)= 0.00008467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11798 -0.00145 0.00105 0.00199 0.00304 3.12101 R2 3.06785 0.00398 0.00340 0.00327 0.00667 3.07452 R3 2.98910 -0.00405 -0.00490 -0.00673 -0.01162 2.97748 R4 2.78863 0.00143 0.00050 0.00147 0.00198 2.79060 R5 3.05824 0.00558 0.00244 0.00440 0.00683 3.06507 R6 2.99322 0.00122 0.00165 0.00169 0.00334 2.99657 R7 3.01088 -0.00131 0.00249 -0.00184 0.00065 3.01153 R8 2.81983 -0.00026 -0.00013 0.00160 0.00147 2.82130 R9 3.16134 -0.00077 -0.00054 -0.00772 -0.00826 3.15308 R10 3.01365 -0.00242 -0.00384 -0.00346 -0.00730 3.00635 R11 2.97355 -0.00025 -0.00161 0.00134 -0.00027 2.97328 R12 2.80372 -0.00016 0.00349 0.00062 0.00411 2.80784 R13 2.74487 0.00109 0.00154 0.00185 0.00339 2.74826 R14 1.88301 0.00071 0.00682 0.00232 0.00914 1.89214 R15 1.86614 0.00178 -0.00045 0.00358 0.00313 1.86927 R16 1.83857 -0.00017 0.00095 -0.00059 0.00036 1.83893 R17 1.91037 -0.00176 -0.00608 -0.00076 -0.00684 1.90353 R18 2.64867 -0.00036 -0.00177 0.00108 -0.00069 2.64797 R19 1.86523 0.00032 -0.00067 -0.00116 -0.00183 1.86340 R20 2.66370 0.00021 -0.00117 -0.00078 -0.00194 2.66176 R21 1.84756 0.00026 -0.00255 -0.00100 -0.00355 1.84402 R22 2.66645 -0.00011 0.00400 -0.00253 0.00149 2.66793 R23 2.72026 0.00050 -0.00077 -0.00055 -0.00146 2.71880 R24 2.34011 0.00054 -0.00019 0.00004 -0.00014 2.33997 R25 2.56886 0.00008 0.00160 0.00016 0.00177 2.57063 R26 1.91003 -0.00008 0.00067 -0.00005 0.00062 1.91065 R27 1.90551 -0.00008 0.00046 0.00011 0.00056 1.90608 R28 2.79864 -0.00014 -0.00268 0.00372 0.00104 2.79969 R29 2.69353 0.00018 0.00221 -0.00116 0.00103 2.69456 R30 2.57193 -0.00039 0.00120 -0.00230 -0.00109 2.57084 R31 2.56109 0.00012 0.00174 -0.00013 0.00159 2.56269 R32 2.50470 0.00009 -0.00161 0.00100 -0.00061 2.50409 R33 2.87555 0.00089 0.00474 -0.00040 0.00434 2.87989 R34 2.06705 -0.00020 0.00096 -0.00164 -0.00068 2.06637 R35 2.06937 -0.00001 -0.00085 0.00041 -0.00043 2.06894 R36 2.93103 0.00021 -0.00100 0.00294 0.00209 2.93312 R37 2.07161 -0.00006 0.00073 -0.00068 0.00005 2.07165 R38 2.89436 0.00044 -0.00284 0.00279 -0.00017 2.89419 R39 2.06739 -0.00016 0.00047 -0.00054 -0.00007 2.06733 R40 2.91691 -0.00091 -0.00163 -0.00069 -0.00223 2.91468 R41 2.08143 0.00020 0.00007 0.00004 0.00011 2.08154 R42 2.08147 0.00004 -0.00112 0.00065 -0.00047 2.08100 R43 2.70528 -0.00007 0.00099 -0.00120 -0.00019 2.70509 R44 2.57274 -0.00038 -0.00007 0.00003 -0.00002 2.57272 R45 2.04736 -0.00080 0.00159 -0.00190 -0.00031 2.04705 R46 2.04695 -0.00002 -0.00029 0.00071 0.00041 2.04736 A1 1.83329 0.00395 -0.01721 -0.01236 -0.02963 1.80366 A2 1.77817 -0.00067 0.00285 0.00213 0.00499 1.78316 A3 1.93338 -0.00149 0.00814 0.00541 0.01349 1.94687 A4 1.83529 0.00251 0.01153 0.00205 0.01358 1.84887 A5 1.95932 -0.00138 -0.00649 0.00576 -0.00074 1.95858 A6 2.09916 -0.00194 -0.00044 -0.00490 -0.00546 2.09371 A7 1.76250 0.00099 0.00937 -0.00428 0.00524 1.76774 A8 1.82677 -0.00045 0.00790 0.00265 0.01057 1.83734 A9 1.95937 -0.00041 -0.01003 -0.00839 -0.01836 1.94101 A10 1.84028 -0.00019 -0.01363 0.00270 -0.01101 1.82927 A11 2.00683 -0.00054 -0.00906 0.00855 -0.00045 2.00638 A12 2.03908 0.00065 0.01585 -0.00164 0.01402 2.05311 A13 1.81080 -0.00083 0.00493 0.00410 0.00909 1.81989 A14 1.81325 0.00149 -0.00836 0.00404 -0.00435 1.80890 A15 1.88318 0.00060 0.01056 -0.00777 0.00278 1.88595 A16 1.80079 -0.00151 0.00248 -0.00484 -0.00238 1.79841 A17 1.99130 -0.00103 -0.00161 -0.00388 -0.00548 1.98582 A18 2.13246 0.00119 -0.00702 0.00883 0.00187 2.13433 A19 2.17932 0.00029 -0.02665 -0.01058 -0.03723 2.14209 A20 2.11408 0.01170 0.00004 0.01910 0.01914 2.13322 A21 2.11139 0.00058 0.00055 0.00786 0.00841 2.11980 A22 1.88796 0.00188 0.00621 0.00329 0.00949 1.89745 A23 1.96291 0.00003 -0.00492 0.00091 -0.00400 1.95891 A24 1.97512 -0.00013 0.00043 -0.00053 -0.00010 1.97502 A25 2.03574 0.00223 0.00717 0.00382 0.01099 2.04674 A26 1.83747 -0.00136 -0.00209 -0.00033 -0.00242 1.83505 A27 1.82647 0.00010 0.00140 0.00504 0.00644 1.83291 A28 1.94098 0.00025 0.00205 0.00073 0.00204 1.94302 A29 2.03998 0.00005 0.00068 -0.00196 -0.00116 2.03882 A30 2.10598 -0.00007 0.00001 -0.00105 -0.00093 2.10505 A31 2.05823 0.00004 0.00035 -0.00107 -0.00059 2.05764 A32 2.03408 0.00032 -0.00182 0.00214 0.00031 2.03439 A33 2.13315 -0.00007 0.00333 -0.00231 0.00101 2.13416 A34 2.11422 -0.00026 -0.00115 -0.00032 -0.00153 2.11269 A35 2.09733 -0.00003 -0.00016 0.00016 -0.00007 2.09725 A36 1.87114 0.00249 -0.00202 0.00687 0.00485 1.87599 A37 1.91508 -0.00125 0.00169 -0.00254 -0.00085 1.91423 A38 1.88788 -0.00050 -0.00426 -0.00363 -0.00788 1.88000 A39 1.93507 -0.00065 -0.00212 0.00240 0.00028 1.93535 A40 1.94597 -0.00035 0.00767 -0.00433 0.00334 1.94931 A41 1.90772 0.00026 -0.00108 0.00111 0.00003 1.90775 A42 1.89289 0.00046 0.00079 0.00184 0.00267 1.89557 A43 1.86028 -0.00025 -0.00091 0.00425 0.00318 1.86347 A44 1.93265 -0.00015 -0.00049 -0.00424 -0.00469 1.92796 A45 1.99835 -0.00022 -0.00302 -0.00168 -0.00461 1.99374 A46 1.86959 -0.00031 0.00776 -0.00322 0.00451 1.87410 A47 1.91063 0.00048 -0.00420 0.00284 -0.00135 1.90929 A48 1.91917 0.00065 0.00893 -0.00018 0.00894 1.92810 A49 1.85798 -0.00056 -0.00536 -0.00103 -0.00685 1.85113 A50 1.87661 0.00010 0.00015 -0.00260 -0.00232 1.87430 A51 1.96419 -0.00002 0.00362 0.00301 0.00677 1.97096 A52 1.91152 -0.00000 -0.00801 0.00383 -0.00426 1.90726 A53 1.93179 -0.00016 0.00082 -0.00344 -0.00255 1.92924 A54 2.00014 -0.00009 -0.00070 0.00115 0.00051 2.00065 A55 1.90112 -0.00022 0.00014 -0.00215 -0.00199 1.89913 A56 1.95103 0.00013 0.00174 0.00133 0.00307 1.95409 A57 1.77323 0.00016 -0.00142 0.00132 -0.00023 1.77300 A58 1.89972 0.00018 -0.00163 0.00149 -0.00016 1.89956 A59 1.93084 -0.00017 0.00170 -0.00343 -0.00169 1.92915 A60 1.90035 0.00033 -0.00437 -0.00217 -0.00647 1.89388 A61 1.91575 -0.00048 -0.00364 0.00162 -0.00196 1.91379 A62 1.94010 0.00015 -0.00033 0.00380 0.00342 1.94353 A63 1.79166 0.00025 0.00101 0.00016 0.00084 1.79251 A64 1.95782 -0.00018 0.00573 -0.00092 0.00493 1.96275 A65 1.95231 -0.00008 0.00141 -0.00279 -0.00129 1.95102 A66 2.06221 0.00019 0.00243 -0.00082 0.00164 2.06385 A67 2.15793 -0.00024 -0.00280 0.00070 -0.00208 2.15585 A68 2.06275 0.00007 0.00061 -0.00007 0.00048 2.06323 A69 2.03829 0.00009 0.00017 -0.00053 -0.00035 2.03793 A70 2.09415 0.00004 -0.00085 0.00091 0.00008 2.09422 A71 2.15049 -0.00013 0.00060 -0.00033 0.00025 2.15075 A72 2.10435 0.00037 0.00045 0.00163 0.00205 2.10640 A73 2.01979 -0.00007 0.00078 -0.00230 -0.00155 2.01824 A74 2.15899 -0.00030 -0.00116 0.00074 -0.00045 2.15854 A75 2.03556 0.00002 0.00027 -0.00092 -0.00067 2.03489 A76 2.13433 0.00019 -0.00017 0.00185 0.00166 2.13599 A77 2.11317 -0.00021 -0.00001 -0.00088 -0.00092 2.11225 D1 -1.25770 -0.00023 -0.05395 0.01474 -0.03923 -1.29693 D2 3.11505 -0.00396 -0.06202 0.01569 -0.04623 3.06881 D3 0.86167 -0.00031 -0.06792 0.01710 -0.05090 0.81077 D4 -0.84786 -0.00148 -0.00805 -0.04125 -0.04921 -0.89707 D5 1.02097 0.00015 -0.00712 -0.04268 -0.04991 0.97107 D6 -2.95016 -0.00141 -0.00347 -0.04318 -0.04664 -2.99680 D7 1.18290 0.00239 0.00010 0.00255 0.00273 1.18562 D8 -0.72601 -0.00244 0.01430 0.01453 0.02874 -0.69727 D9 -2.95608 -0.00134 0.01284 0.00838 0.02123 -2.93485 D10 -2.75897 0.00160 0.02777 -0.00256 0.02507 -2.73389 D11 -0.85067 0.00160 0.01859 -0.00035 0.01822 -0.83245 D12 1.37781 0.00183 0.03725 -0.00593 0.03147 1.40928 D13 -2.59562 0.00024 0.04838 0.08660 0.13497 -2.46066 D14 1.78979 0.00043 0.04042 0.08446 0.12503 1.91482 D15 -0.48241 0.00012 0.03814 0.07791 0.11592 -0.36648 D16 0.51163 -0.00107 -0.00423 0.02413 0.01995 0.53158 D17 2.36269 -0.00022 0.00427 0.02134 0.02556 2.38825 D18 -1.66720 -0.00061 -0.00810 0.03407 0.02597 -1.64122 D19 -2.62621 0.00398 -0.00401 -0.00171 -0.00564 -2.63185 D20 1.77908 0.00540 -0.00540 0.00080 -0.00464 1.77444 D21 -0.50777 0.00264 0.00203 -0.00779 -0.00580 -0.51357 D22 -1.15710 -0.00113 -0.03887 -0.03945 -0.07832 -1.23543 D23 0.73010 -0.00030 -0.04563 -0.03536 -0.08086 0.64923 D24 3.08177 -0.00081 -0.05378 -0.03069 -0.08459 2.99718 D25 -0.92387 0.00144 0.06751 0.09539 0.16283 -0.76103 D26 -2.80923 0.00236 0.06381 0.09127 0.15523 -2.65399 D27 1.20515 0.00440 0.06962 0.09445 0.16400 1.36915 D28 2.85703 -0.00037 -0.07784 -0.06772 -0.14556 2.71146 D29 0.75422 -0.00036 -0.07506 -0.07327 -0.14832 0.60589 D30 -1.32556 0.00034 -0.07223 -0.07100 -0.14323 -1.46879 D31 0.73740 0.00082 0.00861 0.02816 0.03682 0.77421 D32 2.70962 0.00083 0.00653 0.02906 0.03555 2.74517 D33 -1.43453 0.00054 0.00992 0.02412 0.03406 -1.40047 D34 2.50602 0.00019 0.03638 -0.01592 0.02033 2.52635 D35 0.55737 -0.00004 0.03936 -0.01580 0.02368 0.58105 D36 -1.61183 0.00030 0.04039 -0.01604 0.02435 -1.58748 D37 -2.38955 0.00018 0.02616 0.02601 0.05222 -2.33734 D38 -0.22980 0.00003 0.02244 0.02761 0.05014 -0.17965 D39 1.84694 0.00038 0.01657 0.03123 0.04784 1.89478 D40 1.97990 0.00001 -0.02142 -0.02077 -0.04218 1.93772 D41 -0.15245 0.00001 -0.02766 -0.02367 -0.05132 -0.20376 D42 -2.22328 0.00043 -0.02595 -0.01780 -0.04365 -2.26693 D43 0.17250 -0.00013 -0.00257 0.00419 0.00164 0.17414 D44 -2.99271 0.00010 -0.00550 0.00612 0.00065 -2.99206 D45 2.88907 -0.00008 0.00123 -0.00647 -0.00526 2.88380 D46 -0.27614 0.00016 -0.00169 -0.00454 -0.00626 -0.28240 D47 -3.02893 0.00059 0.00363 -0.02101 -0.01743 -3.04637 D48 1.17965 0.00072 0.00615 -0.02663 -0.02043 1.15922 D49 -0.94227 0.00048 0.00779 -0.02683 -0.01901 -0.96128 D50 0.04981 0.00039 0.00895 -0.02990 -0.02103 0.02878 D51 -2.02479 0.00052 0.01146 -0.03553 -0.02403 -2.04882 D52 2.13648 0.00028 0.01310 -0.03573 -0.02261 2.11386 D53 -0.08971 -0.00021 0.00198 0.00533 0.00729 -0.08242 D54 3.02674 0.00066 0.01175 -0.00267 0.00906 3.03580 D55 3.11400 -0.00001 -0.00344 0.01420 0.01075 3.12475 D56 -0.05274 0.00086 0.00633 0.00620 0.01252 -0.04022 D57 -3.06728 -0.00030 -0.00557 0.00213 -0.00347 -3.07076 D58 0.06375 -0.00008 -0.00288 0.00925 0.00635 0.07011 D59 0.00862 -0.00049 -0.00008 -0.00708 -0.00716 0.00146 D60 3.13966 -0.00027 0.00261 0.00004 0.00266 -3.14086 D61 -3.11270 0.00031 0.00255 -0.00873 -0.00621 -3.11891 D62 0.05553 -0.00062 -0.00790 -0.00023 -0.00814 0.04738 D63 3.10033 0.00030 0.00060 -0.00280 -0.00220 3.09813 D64 -0.01681 0.00005 0.00366 -0.00482 -0.00117 -0.01798 D65 0.95433 0.00081 0.02427 -0.01217 0.01220 0.96653 D66 3.02237 0.00053 0.02578 -0.01167 0.01399 3.03635 D67 -1.10420 0.00031 0.02348 -0.01119 0.01230 -1.09190 D68 3.04439 0.00045 0.02386 -0.00965 0.01433 3.05872 D69 -1.17075 0.00017 0.02537 -0.00914 0.01611 -1.15464 D70 0.98587 -0.00005 0.02307 -0.00866 0.01442 1.00029 D71 -1.10891 0.00008 0.02633 -0.00955 0.01689 -1.09202 D72 0.95913 -0.00020 0.02784 -0.00905 0.01868 0.97781 D73 3.11575 -0.00042 0.02554 -0.00856 0.01699 3.13274 D74 2.55403 -0.00005 -0.00948 -0.02090 -0.03039 2.52364 D75 0.50735 0.00016 -0.00842 -0.01968 -0.02811 0.47924 D76 -1.53031 0.00020 -0.00899 -0.01704 -0.02603 -1.55634 D77 -1.63627 0.00021 -0.01097 -0.01665 -0.02762 -1.66389 D78 2.60023 0.00042 -0.00991 -0.01543 -0.02534 2.57489 D79 0.56257 0.00047 -0.01048 -0.01279 -0.02326 0.53931 D80 0.46299 0.00001 -0.00608 -0.01985 -0.02590 0.43709 D81 -1.58369 0.00022 -0.00503 -0.01863 -0.02363 -1.60731 D82 2.66184 0.00026 -0.00559 -0.01600 -0.02154 2.64029 D83 -1.56389 0.00043 0.02721 0.00897 0.03619 -1.52770 D84 0.46595 0.00016 0.02174 0.00997 0.03167 0.49762 D85 2.56449 0.00012 0.02684 0.00629 0.03311 2.59760 D86 2.61569 0.00001 0.01757 0.00810 0.02570 2.64139 D87 -1.63766 -0.00027 0.01210 0.00910 0.02119 -1.61648 D88 0.46089 -0.00030 0.01720 0.00542 0.02262 0.48351 D89 0.47039 0.00015 0.02479 0.00350 0.02827 0.49866 D90 2.50022 -0.00013 0.01931 0.00450 0.02376 2.52398 D91 -1.68442 -0.00016 0.02442 0.00082 0.02520 -1.65922 D92 -0.67414 0.00013 -0.01400 0.00359 -0.01044 -0.68458 D93 -2.69289 -0.00018 -0.00798 0.00531 -0.00264 -2.69554 D94 1.48794 -0.00008 -0.01608 0.00769 -0.00836 1.47958 D95 1.44305 0.00000 -0.01550 0.00463 -0.01086 1.43219 D96 -0.57570 -0.00030 -0.00948 0.00636 -0.00306 -0.57877 D97 -2.67805 -0.00020 -0.01758 0.00874 -0.00878 -2.68683 D98 -2.82528 0.00023 -0.01744 0.00562 -0.01184 -2.83711 D99 1.43916 -0.00008 -0.01142 0.00734 -0.00404 1.43512 D100 -0.66319 0.00002 -0.01951 0.00972 -0.00976 -0.67295 D101 3.13934 0.00008 0.00574 0.00192 0.00767 -3.13617 D102 0.01520 -0.00011 0.00302 -0.00137 0.00163 0.01683 D103 -0.02745 0.00033 0.00261 0.00398 0.00660 -0.02085 D104 3.13159 0.00014 -0.00011 0.00069 0.00056 3.13215 D105 0.03003 -0.00009 -0.00425 0.00211 -0.00213 0.02790 D106 -3.12878 0.00010 -0.00152 0.00539 0.00385 -3.12493 D107 -3.10013 -0.00032 -0.00719 -0.00558 -0.01277 -3.11290 D108 0.02424 -0.00013 -0.00446 -0.00230 -0.00678 0.01745 Item Value Threshold Converged? Maximum Force 0.011697 0.002500 NO RMS Force 0.001353 0.001667 YES Maximum Displacement 0.491063 0.010000 NO RMS Displacement 0.118058 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873225 0.000000 3 P 2.885504 4.015718 0.000000 4 O 1.651570 1.621967 3.184615 0.000000 5 O 1.626964 3.410696 1.668538 2.571936 0.000000 6 O 4.037001 1.585714 5.155207 2.480283 4.797857 7 O 1.575613 4.075448 3.251399 2.511414 2.556746 8 O 3.167230 1.593635 5.036946 2.555804 3.950929 9 O 4.068284 5.442012 1.590893 4.696500 2.573666 10 O 3.679020 3.600269 1.573391 3.411906 2.549110 11 O 9.728627 7.165780 10.341942 8.115696 10.388187 12 O 8.418436 6.150895 8.546067 6.770372 8.919530 13 O 6.486612 4.356649 7.581176 4.925881 7.419590 14 O 1.476724 3.255268 4.139623 2.588413 2.577742 15 O 3.546764 1.492966 3.599352 2.571384 3.369716 16 O 3.079434 4.432834 1.485843 3.215377 2.555127 17 O 10.248341 7.912135 11.522412 8.781850 11.227473 18 N 10.105912 8.398622 12.277125 9.159022 11.378320 19 N 8.040413 5.851915 9.543446 6.642634 9.108271 20 N 9.937506 7.858358 11.706562 8.696658 11.092931 21 C 5.347782 2.652614 5.972141 3.771187 5.861786 22 C 7.813883 5.544169 8.925161 6.271707 8.742249 23 C 6.239972 3.875926 6.820156 4.595972 6.882325 24 C 8.368674 5.792792 9.106206 6.772695 9.057532 25 C 7.679335 5.161477 8.008034 6.036758 8.189218 26 C 9.434089 7.209555 10.947730 8.056763 10.501744 27 C 9.255414 7.388667 11.262915 8.167668 10.487489 28 C 7.182523 5.221281 9.004133 5.944205 8.365222 29 C 7.834966 6.080297 9.912517 6.790040 9.094244 30 H 2.120745 4.294049 2.698614 2.719448 2.562076 31 H 2.617481 2.170549 4.819832 2.560022 3.489065 32 H 4.466234 5.568030 2.166951 5.075562 2.855005 33 H 3.468239 2.709747 2.223180 2.861070 2.688057 34 H 10.144608 7.639317 10.981115 8.565782 10.919947 35 H 9.302340 6.961963 9.502541 7.651738 9.837854 36 H 11.084033 9.318662 13.209654 10.096974 12.349362 37 H 9.889360 8.420879 12.221502 9.086075 11.217082 38 H 5.415821 2.760918 5.514101 3.894301 5.622433 39 H 5.893546 3.077034 6.723920 4.429862 6.433650 40 H 8.505494 6.412082 9.569291 6.965234 9.473891 41 H 6.001738 3.988647 6.330797 4.364184 6.590390 42 H 8.281723 5.571058 9.110263 6.750838 8.931215 43 H 7.843622 5.198772 7.905955 6.236348 8.155490 44 H 6.123648 4.234506 7.948631 4.870470 7.314579 45 H 7.430174 5.964499 9.721916 6.581690 8.750407 6 7 8 9 10 6 O 0.000000 7 O 4.883901 0.000000 8 O 2.519126 4.528460 0.000000 9 O 6.682375 4.328992 6.302362 0.000000 10 O 4.685139 4.434948 4.792135 2.477131 0.000000 11 O 5.718279 10.337426 7.735008 11.809719 9.475659 12 O 4.762390 8.810274 7.191505 9.984298 7.748117 13 O 2.772789 6.940297 4.962232 9.151685 7.112964 14 O 4.456751 2.643339 2.771943 5.110698 4.761430 15 O 2.596395 4.803947 2.641160 4.840141 2.660122 16 O 5.234150 2.741513 5.564675 2.577768 2.679722 17 O 6.447680 10.816615 8.023997 13.061988 10.883935 18 N 7.420089 10.765858 7.656866 13.741059 11.969164 19 N 4.424526 8.626603 5.879856 11.093941 9.050220 20 N 6.587639 10.561142 7.530202 13.233015 11.234326 21 C 1.454314 6.211358 3.574279 7.440161 5.170640 22 C 3.987636 8.317869 5.971977 10.481038 8.356688 23 C 2.401965 6.801625 4.829328 8.339545 6.137133 24 C 4.345191 9.033948 6.338436 10.591847 8.286796 25 C 3.787682 8.286696 6.062036 9.458621 7.132548 26 C 5.810845 10.030435 7.143905 12.490227 10.403317 27 C 6.277758 9.901410 6.839637 12.762334 10.903457 28 C 3.977562 7.805736 4.973085 10.536364 8.651988 29 C 5.044956 8.487768 5.503031 11.404635 9.629738 30 H 5.049563 1.001280 5.044954 3.781480 3.976270 31 H 3.296777 4.018990 0.989176 5.975288 4.840805 32 H 6.902064 4.994200 6.331649 0.973121 2.527434 33 H 3.777704 4.434805 3.968500 3.374377 1.007303 34 H 6.159078 10.731890 8.055707 12.480217 10.186851 35 H 5.534847 9.714566 7.898113 10.939292 8.675184 36 H 8.279132 11.722681 8.624395 14.686406 12.866618 37 H 7.572047 10.523583 7.544153 13.653562 12.018638 38 H 2.093241 6.327799 3.926388 6.890622 4.496908 39 H 2.069477 6.903324 3.552245 8.140290 5.865954 40 H 4.829851 8.844710 6.912852 11.137591 9.069633 41 H 2.657567 6.360914 5.174097 7.849452 5.753396 42 H 4.271455 9.116013 5.921655 10.556006 8.220826 43 H 4.051047 8.584043 6.139217 9.266194 6.850170 44 H 3.006842 6.738735 4.082433 9.485736 7.659230 45 H 5.161471 8.097760 5.156336 11.166072 9.555272 11 12 13 14 15 11 O 0.000000 12 O 2.623666 0.000000 13 O 3.567294 3.030765 0.000000 14 O 10.096526 9.133970 6.884160 0.000000 15 O 7.506611 6.351200 5.208319 4.084075 0.000000 16 O 10.239745 8.259805 7.314807 4.528584 4.368966 17 O 2.677527 4.795595 4.073322 10.315862 8.646721 18 N 6.865327 8.481364 6.194664 9.551171 9.509195 19 N 3.361267 4.447627 2.350102 8.058194 6.785147 20 N 4.695417 6.510272 4.730723 9.696185 8.825178 21 C 4.568242 3.696145 2.434365 5.800001 3.013948 22 C 2.487044 2.988794 1.411810 8.097014 6.310693 23 C 3.605659 2.387344 1.438726 6.818405 4.354134 24 C 1.401246 2.413340 2.380501 8.702270 6.214456 25 C 2.395059 1.408542 2.373782 8.241313 5.370563 26 C 3.401953 5.168571 3.662983 9.381129 8.082935 27 C 5.617574 7.128582 4.862992 8.860610 8.473425 28 C 4.618737 5.362644 2.665400 7.026901 6.340563 29 C 5.640487 6.673063 4.023410 7.441639 7.252126 30 H 10.350095 8.611503 7.056484 3.442532 4.799899 31 H 8.673115 8.045482 5.752053 1.883653 3.136277 32 H 11.976076 10.262171 9.466209 5.325508 4.782021 33 H 8.599078 7.019705 6.259393 4.429482 1.670988 34 H 0.986068 3.424635 3.820887 10.415486 8.118211 35 H 2.006622 0.975811 3.531897 9.951086 7.177737 36 H 7.099275 8.914274 6.846447 10.554626 10.394698 37 H 7.676879 9.111210 6.611912 9.225901 9.604000 38 H 5.058188 3.893953 3.383337 6.010285 2.554182 39 H 4.356956 4.137432 2.738918 6.100873 3.430548 40 H 2.560421 2.977494 2.068151 8.865665 7.197161 41 H 4.328614 2.451863 2.051222 6.789709 4.416221 42 H 2.081170 3.347549 2.869344 8.468924 5.938948 43 H 2.886515 2.079997 3.298308 8.410566 5.111526 44 H 4.946520 5.163787 2.211597 6.044131 5.433270 45 H 6.629903 7.475444 4.653090 6.869002 7.217292 16 17 18 19 20 16 O 0.000000 17 O 11.369435 0.000000 18 N 12.270522 4.572370 0.000000 19 N 9.404850 2.288643 4.058987 0.000000 20 N 11.623188 2.286266 2.286894 2.387597 0.000000 21 C 6.120698 5.735730 7.461417 4.058247 6.275790 22 C 8.706366 2.686555 5.534917 1.481530 3.712641 23 C 6.668025 4.924384 7.360170 3.489361 5.848060 24 C 9.051080 2.932640 6.356668 2.547890 4.409969 25 C 7.920884 4.403951 7.652967 3.695040 5.828684 26 C 10.824077 1.238258 3.543325 1.425898 1.356116 27 C 11.217422 3.473358 1.360320 2.698946 1.325106 28 C 8.909182 3.529074 3.625159 1.360428 2.769249 29 C 9.871217 4.027381 2.417904 2.365323 2.425676 30 H 1.855072 11.048765 11.373747 8.933554 10.991561 31 H 5.370514 8.873772 8.191413 6.678431 8.254190 32 H 3.417007 13.266227 13.897832 11.324186 13.418004 33 H 3.151193 9.952073 11.026898 8.119649 10.278062 34 H 10.849530 1.776252 6.183168 3.020413 3.941355 35 H 9.231897 4.326413 8.374935 4.458791 6.270091 36 H 13.181956 4.624683 1.011071 4.596085 2.436098 37 H 12.218023 5.469553 1.008653 4.665400 3.200603 38 H 5.792016 6.576822 8.488255 5.073183 7.267835 39 H 7.010830 5.302932 6.798208 3.687874 5.682615 40 H 9.205823 2.599626 5.883856 2.089720 3.932218 41 H 5.998815 5.743357 8.215454 4.341802 6.723737 42 H 9.221668 3.139545 5.992929 2.612397 4.230470 43 H 7.987184 5.109314 8.279522 4.495557 6.512032 44 H 7.839231 4.361163 4.561175 2.073507 3.849639 45 H 9.720186 5.110636 2.704581 3.352074 3.404382 21 22 23 24 25 21 C 0.000000 22 C 3.360260 0.000000 23 C 1.523972 2.353847 0.000000 24 C 3.240381 1.552141 2.400720 0.000000 25 C 2.546887 2.397840 1.531540 1.542383 0.000000 26 C 5.320697 2.473337 4.706021 3.127662 4.553059 27 C 6.232034 4.175611 6.033410 5.042977 6.315277 28 C 4.031416 2.489656 3.841574 3.594257 4.476878 29 C 5.222461 3.737306 5.183031 4.751809 5.770060 30 H 6.252699 8.462439 6.765381 9.092015 8.197414 31 H 4.477331 6.814433 5.673619 7.273152 6.971481 32 H 7.574939 10.748100 8.597583 10.755843 9.647651 33 H 4.224813 7.468141 5.289927 7.379975 6.294617 34 H 5.141473 2.508442 4.189367 1.912485 3.201627 35 H 4.414799 3.083563 3.137738 2.337184 1.910110 36 H 8.219686 6.030684 8.017041 6.779374 8.164466 37 H 7.794288 6.133703 7.795689 7.051091 8.251905 38 H 1.093474 4.260042 2.169434 3.861297 2.858450 39 H 1.094835 3.294956 2.180437 3.017953 2.792375 40 H 4.262071 1.096272 3.016976 2.177387 2.901915 41 H 2.149452 3.126465 1.093983 3.302951 2.172091 42 H 3.142274 2.174051 2.830519 1.101506 2.187242 43 H 2.637797 3.357302 2.201552 2.202807 1.101220 44 H 3.322546 2.635930 3.285645 3.736233 4.249628 45 H 5.590993 4.619741 5.754164 5.643513 6.523128 26 27 28 29 30 26 C 0.000000 27 C 2.323972 0.000000 28 C 2.425886 2.376392 0.000000 29 C 2.791134 1.431471 1.361426 0.000000 30 H 10.352948 10.430492 8.237676 9.038278 0.000000 31 H 7.944682 7.465677 5.676781 6.094085 4.655725 32 H 12.694524 12.942728 10.765294 11.603298 4.561514 33 H 9.458276 9.957415 7.727559 8.704852 4.128732 34 H 2.699003 4.991092 4.357883 5.222598 10.814973 35 H 4.914682 7.049079 5.552997 6.789272 9.547829 36 H 3.790252 2.028220 4.400873 3.312808 12.310663 37 H 4.372303 2.065234 3.969634 2.632240 11.199036 38 H 6.273409 7.269443 5.112606 6.285153 6.238521 39 H 4.829147 5.623180 3.639323 4.700421 7.053955 40 H 2.679398 4.561437 3.176455 4.308236 8.943986 41 H 5.570806 6.889488 4.636887 5.982790 6.195052 42 H 3.131621 4.751289 3.452048 4.462289 9.245092 43 H 5.286847 6.981863 5.202803 6.437658 8.454284 44 H 3.377727 3.395999 1.083254 2.159256 7.159544 45 H 3.874239 2.210008 2.132523 1.083418 8.744128 31 32 33 34 35 31 H 0.000000 32 H 6.022098 0.000000 33 H 4.164773 3.386372 0.000000 34 H 8.974178 12.662327 9.288662 0.000000 35 H 8.781320 11.196117 7.925155 2.790556 0.000000 36 H 9.183051 14.843958 11.915773 6.322717 8.704606 37 H 7.969772 13.818521 11.102662 7.043794 9.086098 38 H 4.780590 6.961152 3.575783 5.764954 4.667429 39 H 4.530131 8.182206 4.875204 4.838767 4.674442 40 H 7.710810 11.469977 8.231694 2.429593 2.903098 41 H 5.912439 8.201158 5.022950 4.948089 3.364627 42 H 6.887097 10.632396 7.264678 2.430622 3.317667 43 H 7.072664 9.359108 6.014991 3.788028 2.495190 44 H 4.768751 9.741282 6.758767 4.881721 5.540325 45 H 5.606543 11.357564 8.660117 6.267709 7.682035 36 37 38 39 40 36 H 0.000000 37 H 1.730279 0.000000 38 H 9.235022 8.830041 0.000000 39 H 7.543642 7.164725 1.784924 0.000000 40 H 6.261988 6.515744 5.097704 4.333069 0.000000 41 H 8.880886 8.603509 2.479160 3.073308 3.519306 42 H 6.452883 6.677151 3.756668 2.561751 3.034481 43 H 8.796632 8.883036 2.574621 2.772805 3.950002 44 H 5.400078 4.758038 4.410124 3.120563 3.402605 45 H 3.700501 2.504666 6.631176 5.092916 5.227934 41 42 43 44 45 41 H 0.000000 42 H 3.874541 0.000000 43 H 2.779609 2.433830 0.000000 44 H 3.970559 3.649581 4.951043 0.000000 45 H 6.490312 5.299586 7.144829 2.520644 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.773027 1.619393 0.516608 2 15 0 1.577206 0.333541 -0.817697 3 15 0 5.326529 -0.775855 0.097620 4 8 0 2.479753 0.592269 0.504894 5 8 0 4.916044 0.793153 -0.294473 6 8 0 0.215380 -0.159886 -0.172368 7 8 0 4.208650 1.587623 2.030471 8 8 0 1.252830 1.783200 -1.394704 9 8 0 6.854974 -0.898976 -0.326215 10 8 0 4.585663 -1.636471 -0.991424 11 8 0 -4.776142 -2.945083 -0.333951 12 8 0 -2.609682 -3.860916 0.828512 13 8 0 -2.201249 -0.862234 0.991665 14 8 0 3.449243 2.906550 -0.130773 15 8 0 2.231209 -0.646383 -1.734745 16 8 0 5.091309 -0.963555 1.552670 17 8 0 -6.195352 -0.738744 0.201827 18 7 0 -6.057829 3.799543 -0.338184 19 7 0 -4.154195 0.283832 0.362763 20 7 0 -6.148947 1.535026 -0.032332 21 6 0 -0.564388 -1.231021 -0.772085 22 6 0 -3.573863 -1.034411 0.709721 23 6 0 -1.402510 -1.861633 0.333524 24 6 0 -3.669173 -2.090640 -0.423610 25 6 0 -2.385676 -2.913205 -0.189159 26 6 0 -5.565359 0.326559 0.162821 27 6 0 -5.406995 2.631532 -0.087914 28 6 0 -3.403750 1.417435 0.312357 29 6 0 -3.984338 2.624883 0.070558 30 1 0 4.570640 0.678259 2.241613 31 1 0 1.972682 2.433186 -1.200280 32 1 0 6.985651 -0.902630 -1.290514 33 1 0 3.634858 -1.385507 -1.209707 34 1 0 -5.537927 -2.357758 -0.117012 35 1 0 -3.546241 -4.117762 0.733149 36 1 0 -7.068164 3.773975 -0.309312 37 1 0 -5.603411 4.685477 -0.176918 38 1 0 0.106893 -1.968227 -1.221077 39 1 0 -1.191550 -0.789405 -1.553306 40 1 0 -4.103941 -1.402510 1.595911 41 1 0 -0.738703 -2.297350 1.086059 42 1 0 -3.624987 -1.574314 -1.395603 43 1 0 -2.033906 -3.394554 -1.115035 44 1 0 -2.341284 1.283823 0.475920 45 1 0 -3.389970 3.528945 0.014048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2669746 0.0598074 0.0519716 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3750.9640063686 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31108674 A.U. after 12 cycles Convg = 0.6860D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007049294 RMS 0.000985913 Step number 56 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00285 0.00432 0.00555 0.00716 0.00905 Eigenvalues --- 0.01192 0.01236 0.01435 0.01802 0.02285 Eigenvalues --- 0.02446 0.02548 0.02639 0.02655 0.02874 Eigenvalues --- 0.02915 0.03234 0.03441 0.03753 0.03820 Eigenvalues --- 0.04049 0.04378 0.04699 0.05077 0.05263 Eigenvalues --- 0.05349 0.05444 0.05629 0.05944 0.06091 Eigenvalues --- 0.06151 0.06359 0.06489 0.06813 0.07349 Eigenvalues --- 0.07749 0.07821 0.09086 0.11813 0.12070 Eigenvalues --- 0.12512 0.13721 0.14160 0.14431 0.14508 Eigenvalues --- 0.14827 0.15532 0.15798 0.15955 0.15996 Eigenvalues --- 0.15999 0.16058 0.16159 0.16263 0.16702 Eigenvalues --- 0.16990 0.17151 0.17556 0.18205 0.18620 Eigenvalues --- 0.19128 0.19411 0.19614 0.20263 0.20508 Eigenvalues --- 0.22298 0.22418 0.22570 0.22907 0.23239 Eigenvalues --- 0.23935 0.24594 0.24892 0.24995 0.25258 Eigenvalues --- 0.26335 0.27346 0.28249 0.29681 0.29913 Eigenvalues --- 0.32816 0.33779 0.33980 0.34276 0.34326 Eigenvalues --- 0.34377 0.34584 0.36882 0.38295 0.39945 Eigenvalues --- 0.40109 0.42544 0.43888 0.45138 0.47786 Eigenvalues --- 0.48495 0.49267 0.50340 0.51498 0.52707 Eigenvalues --- 0.53102 0.55692 0.56565 0.58545 0.61061 Eigenvalues --- 0.61189 0.61770 0.65480 0.67970 0.71189 Eigenvalues --- 0.72987 0.77111 0.77396 0.77850 0.80427 Eigenvalues --- 0.87069 0.90250 0.92715 0.94565 0.97314 Eigenvalues --- 0.98552 0.99896 1.00209 1.00540 1.02191 Eigenvalues --- 1.14706 1.24094 5.03382 8.192911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.11702 -0.38760 0.03367 0.17333 0.20890 DIIS coeff's: -0.23195 -0.07026 0.09812 0.07953 -0.09588 DIIS coeff's: 0.07512 Cosine: 0.153 > 0.000 Length: 2.567 GDIIS step was calculated using 11 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02709217 RMS(Int)= 0.00021765 Iteration 2 RMS(Cart)= 0.00035528 RMS(Int)= 0.00015680 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12101 -0.00159 -0.00469 -0.00063 -0.00532 3.11570 R2 3.07452 -0.00145 0.00186 -0.00146 0.00039 3.07491 R3 2.97748 -0.00106 -0.00321 0.00199 -0.00122 2.97626 R4 2.79060 0.00044 -0.00004 0.00038 0.00034 2.79094 R5 3.06507 0.00705 0.00515 0.00455 0.00969 3.07477 R6 2.99657 0.00026 0.00105 -0.00018 0.00087 2.99743 R7 3.01153 -0.00373 0.00054 -0.00266 -0.00212 3.00941 R8 2.82130 -0.00001 -0.00193 0.00141 -0.00052 2.82078 R9 3.15308 -0.00294 -0.00859 -0.00052 -0.00910 3.14398 R10 3.00635 0.00032 -0.00134 0.00226 0.00092 3.00727 R11 2.97328 0.00206 0.00359 0.00181 0.00540 2.97868 R12 2.80784 -0.00236 -0.00046 -0.00147 -0.00193 2.80591 R13 2.74826 0.00006 -0.00090 -0.00035 -0.00126 2.74700 R14 1.89214 -0.00211 -0.00072 -0.00251 -0.00323 1.88891 R15 1.86927 0.00206 0.00028 0.00260 0.00289 1.87216 R16 1.83893 -0.00051 -0.00030 -0.00043 -0.00073 1.83820 R17 1.90353 -0.00010 -0.00562 0.00149 -0.00413 1.89940 R18 2.64797 -0.00044 -0.00011 0.00081 0.00070 2.64868 R19 1.86340 0.00051 0.00028 -0.00045 -0.00017 1.86323 R20 2.66176 0.00100 0.00110 0.00086 0.00196 2.66372 R21 1.84402 0.00141 0.00133 0.00063 0.00196 1.84597 R22 2.66793 -0.00064 -0.00065 -0.00035 -0.00090 2.66704 R23 2.71880 0.00067 0.00025 -0.00047 -0.00011 2.71869 R24 2.33997 0.00029 -0.00045 -0.00035 -0.00080 2.33917 R25 2.57063 -0.00049 -0.00050 -0.00036 -0.00086 2.56977 R26 1.91065 -0.00035 -0.00043 -0.00012 -0.00055 1.91010 R27 1.90608 -0.00032 -0.00037 -0.00013 -0.00050 1.90557 R28 2.79969 -0.00029 -0.00078 0.00058 -0.00020 2.79949 R29 2.69456 -0.00025 0.00064 -0.00065 0.00000 2.69456 R30 2.57084 -0.00012 0.00008 0.00020 0.00028 2.57112 R31 2.56269 -0.00019 -0.00039 0.00015 -0.00024 2.56245 R32 2.50409 0.00032 0.00014 0.00001 0.00014 2.50423 R33 2.87989 -0.00052 -0.00021 -0.00122 -0.00143 2.87846 R34 2.06637 -0.00011 -0.00014 0.00005 -0.00009 2.06628 R35 2.06894 -0.00008 0.00015 -0.00012 0.00003 2.06896 R36 2.93312 0.00024 0.00041 0.00045 0.00082 2.93394 R37 2.07165 -0.00026 -0.00027 -0.00044 -0.00072 2.07094 R38 2.89419 -0.00008 0.00009 -0.00033 -0.00026 2.89393 R39 2.06733 -0.00012 0.00009 0.00033 0.00042 2.06775 R40 2.91468 -0.00045 0.00063 0.00009 0.00057 2.91526 R41 2.08154 0.00015 0.00020 -0.00040 -0.00020 2.08135 R42 2.08100 0.00020 0.00031 0.00024 0.00056 2.08156 R43 2.70509 0.00002 -0.00045 0.00043 -0.00002 2.70507 R44 2.57272 -0.00039 -0.00038 -0.00003 -0.00041 2.57231 R45 2.04705 -0.00055 -0.00059 0.00049 -0.00011 2.04695 R46 2.04736 -0.00018 -0.00021 0.00000 -0.00021 2.04716 A1 1.80366 0.00048 0.00178 -0.00476 -0.00296 1.80070 A2 1.78316 0.00014 0.00147 0.00320 0.00466 1.78782 A3 1.94687 -0.00000 -0.00221 0.00299 0.00082 1.94769 A4 1.84887 0.00206 0.00418 0.00114 0.00525 1.85413 A5 1.95858 -0.00095 -0.00043 -0.00140 -0.00178 1.95680 A6 2.09371 -0.00135 -0.00381 -0.00145 -0.00524 2.08847 A7 1.76774 0.00173 -0.00659 0.00687 0.00029 1.76803 A8 1.83734 0.00006 -0.00322 -0.00046 -0.00371 1.83363 A9 1.94101 -0.00159 0.00058 -0.00305 -0.00254 1.93847 A10 1.82927 -0.00042 0.00165 -0.00458 -0.00280 1.82647 A11 2.00638 0.00024 0.00298 0.00266 0.00565 2.01204 A12 2.05311 0.00023 0.00276 -0.00059 0.00218 2.05528 A13 1.81989 -0.00024 0.00157 0.00044 0.00193 1.82182 A14 1.80890 -0.00043 0.00364 -0.00381 -0.00017 1.80873 A15 1.88595 0.00045 0.00077 0.00420 0.00504 1.89099 A16 1.79841 0.00084 -0.00392 0.00503 0.00114 1.79956 A17 1.98582 -0.00069 0.00135 -0.00408 -0.00260 1.98322 A18 2.13433 0.00003 -0.00283 -0.00162 -0.00437 2.12996 A19 2.14209 0.00556 0.00723 0.00224 0.00947 2.15156 A20 2.13322 0.00054 0.00291 -0.00088 0.00203 2.13525 A21 2.11980 0.00049 0.00009 0.00458 0.00467 2.12447 A22 1.89745 0.00070 0.00741 -0.00143 0.00597 1.90342 A23 1.95891 0.00069 0.00352 0.00068 0.00420 1.96311 A24 1.97502 -0.00031 0.00179 -0.00273 -0.00095 1.97407 A25 2.04674 -0.00028 -0.00284 -0.00271 -0.00555 2.04119 A26 1.83505 -0.00152 -0.00178 -0.00007 -0.00185 1.83320 A27 1.83291 -0.00065 -0.00325 -0.00044 -0.00369 1.82922 A28 1.94302 -0.00003 -0.00093 -0.00082 -0.00014 1.94288 A29 2.03882 0.00005 0.00040 0.00005 0.00053 2.03935 A30 2.10505 -0.00008 0.00053 0.00021 0.00083 2.10588 A31 2.05764 0.00003 0.00075 -0.00001 0.00083 2.05847 A32 2.03439 0.00005 0.00203 -0.00031 0.00165 2.03604 A33 2.13416 -0.00029 -0.00155 -0.00061 -0.00222 2.13193 A34 2.11269 0.00023 -0.00047 0.00091 0.00038 2.11307 A35 2.09725 0.00002 0.00032 -0.00007 0.00024 2.09750 A36 1.87599 0.00167 0.00124 -0.00014 0.00110 1.87709 A37 1.91423 -0.00061 -0.00126 0.00241 0.00116 1.91539 A38 1.88000 -0.00041 0.00220 -0.00305 -0.00086 1.87914 A39 1.93535 -0.00058 -0.00112 0.00143 0.00033 1.93568 A40 1.94931 -0.00021 -0.00091 -0.00053 -0.00144 1.94787 A41 1.90775 0.00016 -0.00008 -0.00018 -0.00026 1.90749 A42 1.89557 0.00033 -0.00040 0.00033 -0.00037 1.89519 A43 1.86347 -0.00027 -0.00300 0.00059 -0.00175 1.86172 A44 1.92796 -0.00001 0.00054 -0.00032 0.00005 1.92801 A45 1.99374 -0.00015 0.00260 -0.00004 0.00228 1.99601 A46 1.87410 -0.00067 -0.00185 -0.00177 -0.00349 1.87061 A47 1.90929 0.00077 0.00216 0.00122 0.00329 1.91258 A48 1.92810 0.00013 -0.00220 -0.00170 -0.00410 1.92400 A49 1.85113 0.00011 0.00135 0.00118 0.00313 1.85426 A50 1.87430 -0.00005 0.00219 -0.00065 0.00135 1.87565 A51 1.97096 -0.00058 0.00054 -0.00093 -0.00064 1.97032 A52 1.90726 0.00045 0.00035 0.00128 0.00176 1.90902 A53 1.92924 -0.00006 -0.00214 0.00078 -0.00145 1.92779 A54 2.00065 -0.00031 -0.00062 -0.00011 -0.00095 1.99970 A55 1.89913 -0.00004 -0.00060 0.00081 0.00002 1.89915 A56 1.95409 -0.00004 0.00079 -0.00258 -0.00168 1.95241 A57 1.77300 0.00042 -0.00027 0.00080 0.00106 1.77405 A58 1.89956 0.00011 0.00028 0.00079 0.00099 1.90055 A59 1.92915 -0.00010 0.00033 0.00069 0.00090 1.93006 A60 1.89388 0.00040 0.00163 -0.00081 0.00073 1.89461 A61 1.91379 0.00004 -0.00028 0.00182 0.00145 1.91524 A62 1.94353 -0.00019 0.00053 -0.00059 0.00003 1.94356 A63 1.79251 -0.00037 -0.00031 -0.00115 -0.00099 1.79151 A64 1.96275 0.00001 -0.00188 0.00038 -0.00170 1.96106 A65 1.95102 0.00011 0.00031 0.00036 0.00049 1.95151 A66 2.06385 -0.00031 -0.00032 -0.00058 -0.00090 2.06295 A67 2.15585 0.00042 0.00027 0.00083 0.00110 2.15695 A68 2.06323 -0.00009 0.00000 -0.00025 -0.00025 2.06298 A69 2.03793 0.00017 0.00019 0.00008 0.00028 2.03821 A70 2.09422 -0.00002 -0.00006 -0.00013 -0.00018 2.09404 A71 2.15075 -0.00015 -0.00013 0.00005 -0.00010 2.15065 A72 2.10640 -0.00006 0.00044 -0.00074 -0.00029 2.10611 A73 2.01824 0.00020 -0.00020 0.00003 -0.00017 2.01807 A74 2.15854 -0.00014 -0.00025 0.00071 0.00045 2.15899 A75 2.03489 0.00008 0.00007 0.00018 0.00025 2.03514 A76 2.13599 0.00004 0.00087 -0.00111 -0.00025 2.13574 A77 2.11225 -0.00012 -0.00092 0.00091 -0.00002 2.11224 D1 -1.29693 0.00298 -0.00435 0.00501 0.00076 -1.29617 D2 3.06881 0.00057 -0.00962 0.00422 -0.00548 3.06333 D3 0.81077 0.00213 -0.00471 0.00201 -0.00272 0.80805 D4 -0.89707 0.00060 -0.01329 -0.01682 -0.03012 -0.92719 D5 0.97107 0.00162 -0.00967 -0.01471 -0.02437 0.94669 D6 -2.99680 0.00080 -0.01163 -0.01676 -0.02838 -3.02518 D7 1.18562 0.00063 0.01022 0.00460 0.01481 1.20043 D8 -0.69727 -0.00060 0.00636 0.00823 0.01460 -0.68266 D9 -2.93485 -0.00012 0.00608 0.01030 0.01639 -2.91846 D10 -2.73389 0.00105 0.00954 0.00294 0.01258 -2.72131 D11 -0.83245 0.00123 0.00836 0.00030 0.00854 -0.82391 D12 1.40928 0.00052 0.00974 -0.00277 0.00699 1.41627 D13 -2.46066 0.00064 -0.02730 0.02423 -0.00307 -2.46373 D14 1.91482 0.00010 -0.02199 0.02371 0.00167 1.91649 D15 -0.36648 -0.00004 -0.02954 0.02635 -0.00313 -0.36961 D16 0.53158 -0.00173 -0.00725 -0.00642 -0.01367 0.51792 D17 2.38825 0.00003 -0.01497 -0.00071 -0.01567 2.37258 D18 -1.64122 0.00016 -0.00714 -0.00160 -0.00876 -1.64999 D19 -2.63185 0.00306 -0.00818 0.01279 0.00462 -2.62722 D20 1.77444 0.00238 -0.00566 0.00849 0.00279 1.77723 D21 -0.51357 0.00235 -0.00524 0.01037 0.00516 -0.50842 D22 -1.23543 -0.00048 0.01729 -0.01947 -0.00219 -1.23762 D23 0.64923 -0.00073 0.02042 -0.02173 -0.00135 0.64788 D24 2.99718 -0.00051 0.01452 -0.02273 -0.00815 2.98902 D25 -0.76103 0.00173 -0.00635 0.02065 0.01439 -0.74664 D26 -2.65399 0.00186 -0.00758 0.01974 0.01198 -2.64202 D27 1.36915 0.00198 -0.00382 0.02186 0.01813 1.38728 D28 2.71146 -0.00007 0.04203 -0.03281 0.00922 2.72068 D29 0.60589 -0.00002 0.04333 -0.03585 0.00748 0.61338 D30 -1.46879 0.00038 0.04285 -0.03521 0.00764 -1.46115 D31 0.77421 0.00052 -0.00874 0.00584 -0.00310 0.77111 D32 2.74517 0.00084 -0.00982 0.00728 -0.00232 2.74285 D33 -1.40047 0.00065 -0.00928 0.00701 -0.00228 -1.40275 D34 2.52635 -0.00011 0.00090 0.00731 0.00844 2.53479 D35 0.58105 0.00010 0.00057 0.00817 0.00851 0.58956 D36 -1.58748 0.00006 0.00001 0.00682 0.00683 -1.58065 D37 -2.33734 -0.00008 -0.02048 0.00464 -0.01589 -2.35323 D38 -0.17965 -0.00023 -0.01936 0.00514 -0.01442 -0.19407 D39 1.89478 0.00054 -0.01829 0.00677 -0.01147 1.88331 D40 1.93772 -0.00041 0.02026 -0.00605 0.01420 1.95192 D41 -0.20376 0.00014 0.02005 -0.00468 0.01541 -0.18836 D42 -2.26693 0.00018 0.02071 -0.00587 0.01482 -2.25211 D43 0.17414 -0.00010 -0.00193 -0.00028 -0.00219 0.17195 D44 -2.99206 0.00014 -0.00225 0.00004 -0.00219 -2.99426 D45 2.88380 -0.00008 0.00319 0.00035 0.00352 2.88733 D46 -0.28240 0.00016 0.00288 0.00066 0.00352 -0.27888 D47 -3.04637 0.00060 -0.00619 0.00206 -0.00387 -3.05024 D48 1.15922 0.00080 -0.00372 0.00111 -0.00284 1.15638 D49 -0.96128 0.00039 -0.00681 0.00086 -0.00597 -0.96725 D50 0.02878 0.00040 -0.00921 0.00184 -0.00711 0.02167 D51 -2.04882 0.00060 -0.00674 0.00089 -0.00608 -2.05490 D52 2.11386 0.00020 -0.00982 0.00064 -0.00921 2.10466 D53 -0.08242 -0.00027 0.00246 0.00033 0.00277 -0.07965 D54 3.03580 0.00055 0.00015 0.00051 0.00063 3.03643 D55 3.12475 -0.00005 0.00545 0.00061 0.00607 3.13082 D56 -0.04022 0.00077 0.00314 0.00079 0.00393 -0.03629 D57 -3.07076 -0.00020 0.00284 0.00130 0.00411 -3.06665 D58 0.07011 -0.00020 0.00358 -0.00279 0.00076 0.07087 D59 0.00146 -0.00042 -0.00025 0.00102 0.00077 0.00223 D60 -3.14086 -0.00041 0.00048 -0.00307 -0.00257 3.13975 D61 -3.11891 0.00026 -0.00563 -0.00209 -0.00773 -3.12664 D62 0.04738 -0.00060 -0.00317 -0.00225 -0.00543 0.04195 D63 3.09813 0.00034 0.00016 0.00230 0.00247 3.10060 D64 -0.01798 0.00009 0.00048 0.00198 0.00247 -0.01551 D65 0.96653 0.00039 0.00011 -0.00910 -0.00920 0.95733 D66 3.03635 0.00024 0.00070 -0.00937 -0.00846 3.02789 D67 -1.09190 0.00010 -0.00144 -0.00807 -0.00948 -1.10138 D68 3.05872 0.00034 -0.00127 -0.00541 -0.00690 3.05181 D69 -1.15464 0.00019 -0.00068 -0.00568 -0.00617 -1.16081 D70 1.00029 0.00004 -0.00283 -0.00438 -0.00719 0.99310 D71 -1.09202 -0.00002 -0.00278 -0.00500 -0.00801 -1.10003 D72 0.97781 -0.00016 -0.00219 -0.00527 -0.00727 0.97054 D73 3.13274 -0.00031 -0.00434 -0.00397 -0.00830 3.12444 D74 2.52364 0.00045 0.00969 -0.00198 0.00780 2.53144 D75 0.47924 0.00039 0.01086 -0.00339 0.00757 0.48681 D76 -1.55634 0.00025 0.01050 -0.00487 0.00564 -1.55070 D77 -1.66389 0.00059 0.00864 -0.00118 0.00750 -1.65639 D78 2.57489 0.00052 0.00981 -0.00259 0.00727 2.58216 D79 0.53931 0.00039 0.00945 -0.00407 0.00534 0.54466 D80 0.43709 0.00020 0.00961 -0.00260 0.00695 0.44404 D81 -1.60731 0.00013 0.01078 -0.00401 0.00672 -1.60059 D82 2.64029 -0.00000 0.01042 -0.00549 0.00479 2.64508 D83 -1.52770 -0.00004 -0.01247 0.00085 -0.01166 -1.53936 D84 0.49762 -0.00001 -0.01227 0.00202 -0.01020 0.48742 D85 2.59760 -0.00009 -0.01303 0.00194 -0.01108 2.58653 D86 2.64139 0.00007 -0.01098 0.00272 -0.00830 2.63310 D87 -1.61648 0.00010 -0.01078 0.00389 -0.00684 -1.62331 D88 0.48351 0.00001 -0.01155 0.00380 -0.00771 0.47580 D89 0.49866 -0.00006 -0.01023 0.00114 -0.00905 0.48961 D90 2.52398 -0.00004 -0.01003 0.00231 -0.00759 2.51639 D91 -1.65922 -0.00012 -0.01080 0.00223 -0.00847 -1.66769 D92 -0.68458 0.00021 0.00364 -0.00023 0.00342 -0.68116 D93 -2.69554 -0.00007 0.00206 0.00051 0.00248 -2.69305 D94 1.47958 0.00008 0.00433 0.00057 0.00485 1.48443 D95 1.43219 0.00006 0.00253 0.00043 0.00289 1.43508 D96 -0.57877 -0.00023 0.00095 0.00117 0.00195 -0.57682 D97 -2.68683 -0.00008 0.00322 0.00123 0.00432 -2.68252 D98 -2.83711 0.00036 0.00283 0.00201 0.00493 -2.83218 D99 1.43512 0.00008 0.00125 0.00275 0.00399 1.43910 D100 -0.67295 0.00023 0.00352 0.00281 0.00635 -0.66660 D101 -3.13617 0.00001 0.00270 -0.00050 0.00221 -3.13396 D102 0.01683 -0.00008 0.00121 0.00179 0.00300 0.01983 D103 -0.02085 0.00027 0.00237 -0.00016 0.00222 -0.01863 D104 3.13215 0.00018 0.00088 0.00213 0.00300 3.13516 D105 0.02790 -0.00009 -0.00238 -0.00132 -0.00371 0.02419 D106 -3.12493 0.00000 -0.00090 -0.00359 -0.00449 -3.12942 D107 -3.11290 -0.00009 -0.00318 0.00311 -0.00008 -3.11298 D108 0.01745 -0.00000 -0.00170 0.00084 -0.00086 0.01659 Item Value Threshold Converged? Maximum Force 0.007049 0.002500 NO RMS Force 0.000986 0.001667 YES Maximum Displacement 0.103195 0.010000 NO RMS Displacement 0.027118 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882641 0.000000 3 P 2.883064 4.044391 0.000000 4 O 1.648755 1.627097 3.195888 0.000000 5 O 1.627172 3.416602 1.663720 2.566870 0.000000 6 O 4.039095 1.586173 5.189008 2.484926 4.802772 7 O 1.574968 4.084791 3.244212 2.513402 2.561457 8 O 3.171848 1.592513 5.052753 2.555392 3.949270 9 O 4.066697 5.463149 1.591377 4.705128 2.572115 10 O 3.680070 3.627126 1.576250 3.414861 2.547297 11 O 9.726260 7.166746 10.404333 8.119333 10.403878 12 O 8.428709 6.157320 8.616716 6.783542 8.946407 13 O 6.468900 4.347084 7.613753 4.918385 7.413725 14 O 1.476902 3.266860 4.136797 2.586886 2.576525 15 O 3.558574 1.492691 3.636659 2.573243 3.380543 16 O 3.082290 4.478425 1.484821 3.246665 2.554944 17 O 10.232608 7.913320 11.564389 8.778794 11.227476 18 N 10.079880 8.405867 12.293351 9.152727 11.362251 19 N 8.022978 5.853555 9.577026 6.639118 9.103683 20 N 9.916454 7.862323 11.735743 8.692172 11.084539 21 C 5.355031 2.655901 6.021108 3.778030 5.876279 22 C 7.798092 5.540184 8.963659 6.266786 8.740441 23 C 6.243780 3.879733 6.875033 4.603923 6.898322 24 C 8.365047 5.792521 9.162442 6.774955 9.069534 25 C 7.686983 5.165570 8.075489 6.046713 8.212532 26 C 9.416517 7.212226 10.983608 8.053589 10.498061 27 C 9.231791 7.395051 11.284431 8.162405 10.474890 28 C 7.161167 5.225408 9.027805 5.939115 8.354756 29 C 7.810786 6.087791 9.930202 6.784473 9.080132 30 H 2.123148 4.315564 2.693875 2.734040 2.568023 31 H 2.620852 2.173473 4.830995 2.557097 3.488295 32 H 4.466105 5.580727 2.166486 5.077445 2.854706 33 H 3.463193 2.734329 2.220579 2.855343 2.676921 34 H 10.133048 7.636067 11.033633 8.562904 10.926318 35 H 9.311722 6.967598 9.573339 7.664768 9.863757 36 H 11.058241 9.325044 13.227897 10.090888 12.333982 37 H 9.861123 8.429121 12.230596 9.079100 11.197010 38 H 5.432626 2.769224 5.574242 3.905248 5.648157 39 H 5.898367 3.076477 6.767261 4.434047 6.443182 40 H 8.481610 6.403479 9.600528 6.953911 9.465264 41 H 6.014660 4.000504 6.393830 4.381043 6.616280 42 H 8.281126 5.572646 9.167854 6.754864 8.945002 43 H 7.856752 5.202003 7.981903 6.247851 8.185144 44 H 6.102636 4.238763 7.969888 4.865228 7.303562 45 H 7.404012 5.975342 9.732234 6.575862 8.732772 6 7 8 9 10 6 O 0.000000 7 O 4.885288 0.000000 8 O 2.515882 4.532697 0.000000 9 O 6.711634 4.330455 6.308313 0.000000 10 O 4.716195 4.425625 4.816125 2.480869 0.000000 11 O 5.715395 10.329771 7.722995 11.877333 9.542017 12 O 4.763597 8.818080 7.188140 10.063648 7.810331 13 O 2.763415 6.920359 4.941078 9.184348 7.145553 14 O 4.458510 2.638922 2.781351 5.102223 4.772842 15 O 2.601223 4.815057 2.641692 4.869739 2.699658 16 O 5.288243 2.733511 5.594503 2.575155 2.678127 17 O 6.448643 10.791818 8.013255 13.104212 10.937050 18 N 7.430953 10.727043 7.655535 13.748065 12.009228 19 N 4.428447 8.601556 5.869275 11.124787 9.094763 20 N 6.594129 10.529697 7.522935 13.257339 11.280835 21 C 1.453649 6.215453 3.574111 7.487008 5.219200 22 C 3.983577 8.296536 5.956111 10.520147 8.399764 23 C 2.401790 6.802453 4.824526 8.396282 6.188178 24 C 4.341765 9.025667 6.325966 10.650582 8.347469 25 C 3.786312 8.291337 6.055657 9.530976 7.197897 26 C 5.815012 10.003810 7.134583 12.523683 10.452457 27 C 6.287703 9.866338 6.836139 12.776553 10.945320 28 C 3.986290 7.775880 4.965953 10.554484 8.689960 29 C 5.056959 8.452606 5.501296 11.414460 9.667058 30 H 5.068173 0.999571 5.057949 3.785627 3.966982 31 H 3.292487 4.020611 0.990704 5.977396 4.863859 32 H 6.921985 4.997952 6.332694 0.972734 2.529501 33 H 3.805842 4.418493 3.994043 3.371616 1.005118 34 H 6.153310 10.713835 8.039002 12.536640 10.246075 35 H 5.536388 9.721878 7.893158 11.018748 8.738706 36 H 8.288945 11.684158 8.621680 14.695941 12.908362 37 H 7.584591 10.482064 7.545352 13.651642 12.053128 38 H 2.093459 6.339905 3.934024 6.950636 4.555975 39 H 2.068281 6.905570 3.549528 8.179314 5.913158 40 H 4.821174 8.813731 6.893346 11.171465 9.104115 41 H 2.663816 6.370904 5.177788 7.916914 5.805436 42 H 4.270293 9.110842 5.910802 10.613880 8.286725 43 H 4.047188 8.595120 6.132110 9.348068 6.925151 44 H 3.017015 6.710342 4.075736 9.501508 7.692529 45 H 5.177041 8.059206 5.160687 11.166526 9.588249 11 12 13 14 15 11 O 0.000000 12 O 2.624843 0.000000 13 O 3.568007 3.041849 0.000000 14 O 10.085811 9.137840 6.858976 0.000000 15 O 7.527196 6.371807 5.211550 4.099971 0.000000 16 O 10.319928 8.351161 7.369798 4.528144 4.417424 17 O 2.674162 4.795108 4.073364 10.291412 8.665991 18 N 6.863840 8.485958 6.191691 9.515675 9.530944 19 N 3.359129 4.452999 2.349321 8.032212 6.802157 20 N 4.692500 6.513415 4.729928 9.665668 8.845273 21 C 4.570532 3.694328 2.430222 5.807218 3.027596 22 C 2.486964 2.994194 1.411336 8.073465 6.322209 23 C 3.604784 2.388681 1.438668 6.817814 4.370658 24 C 1.401619 2.415648 2.378947 8.691363 6.232438 25 C 2.395622 1.409579 2.376413 8.242977 5.391211 26 C 3.399011 5.171508 3.663147 9.354539 8.102338 27 C 5.616199 7.133628 4.860734 8.827634 8.494644 28 C 4.618099 5.369845 2.661927 6.997057 6.358130 29 C 5.640206 6.679835 4.019662 7.408556 7.272887 30 H 10.368966 8.644450 7.060846 3.439936 4.821938 31 H 8.657481 8.041961 5.724431 1.891459 3.143947 32 H 12.034521 10.329396 9.489148 5.321515 4.802181 33 H 8.658992 7.070789 6.287249 4.439737 1.714034 34 H 0.985978 3.425202 3.818125 10.394857 8.134867 35 H 2.007075 0.976847 3.546334 9.953189 7.197447 36 H 7.097035 8.917956 6.844728 10.519096 10.416013 37 H 7.675526 9.116519 6.608902 9.188262 9.624961 38 H 5.065161 3.890745 3.380096 6.029451 2.575601 39 H 4.358018 4.132832 2.736328 6.106217 3.438736 40 H 2.564718 2.981165 2.067485 8.834100 7.203932 41 H 4.324262 2.449304 2.052328 6.798307 4.438383 42 H 2.080257 3.349323 2.865669 8.461488 5.959478 43 H 2.889831 2.081148 3.297425 8.418064 5.132996 44 H 4.946387 5.172007 2.206252 6.015562 5.449135 45 H 6.630747 7.483271 4.648443 6.834156 7.239743 16 17 18 19 20 16 O 0.000000 17 O 11.427537 0.000000 18 N 12.298444 4.572591 0.000000 19 N 9.455610 2.287674 4.058293 0.000000 20 N 11.667060 2.286459 2.286761 2.387315 0.000000 21 C 6.187324 5.745540 7.483928 4.072238 6.292905 22 C 8.764215 2.687261 5.534160 1.481426 3.713209 23 C 6.743458 4.925265 7.367857 3.494692 5.853402 24 C 9.125624 2.934764 6.360764 2.550041 4.412769 25 C 8.007546 4.404892 7.659382 3.699529 5.832756 26 C 10.876004 1.237834 3.543109 1.425900 1.355990 27 C 11.252154 3.473504 1.359863 2.698710 1.325181 28 C 8.948592 3.528605 3.624561 1.360578 2.769345 29 C 9.902035 4.027103 2.417377 2.365068 2.425670 30 H 1.848191 11.049141 11.355271 8.932304 10.983284 31 H 5.391213 8.852581 8.170846 6.655981 8.231898 32 H 3.413631 13.302112 13.903573 11.348756 13.438163 33 H 3.150369 10.003672 11.072611 8.164191 10.326847 34 H 10.919523 1.770240 6.177020 3.013356 3.934517 35 H 9.323792 4.328071 8.380823 4.466536 6.274854 36 H 13.212343 4.625180 1.010779 4.595770 2.436223 37 H 12.237952 5.469598 1.008386 4.665077 3.200790 38 H 5.865520 6.589841 8.515178 5.088932 7.288374 39 H 7.071577 5.319373 6.832709 3.709855 5.709433 40 H 9.255952 2.601954 5.879382 2.086761 3.931645 41 H 6.083640 5.737920 8.218468 4.342709 6.723919 42 H 9.296255 3.145282 6.003047 2.617934 4.237681 43 H 8.080584 5.112305 8.287995 4.500040 6.517326 44 H 7.876853 4.360236 4.560686 2.073487 3.849643 45 H 9.741597 5.110323 2.703840 3.351817 3.404208 21 22 23 24 25 21 C 0.000000 22 C 3.363446 0.000000 23 C 1.523216 2.353296 0.000000 24 C 3.242894 1.552572 2.399897 0.000000 25 C 2.545601 2.399443 1.531404 1.542687 0.000000 26 C 5.334801 2.474506 4.710225 3.130374 4.556493 27 C 6.253473 4.175272 6.041074 5.047139 6.321692 28 C 4.051236 2.488170 3.849937 3.597640 4.483831 29 C 5.245999 3.735884 5.192226 4.756452 5.777996 30 H 6.275501 8.465851 6.789054 9.108956 8.226706 31 H 4.478092 6.790650 5.667357 7.257172 6.965166 32 H 7.612066 10.778824 8.643646 10.805435 9.709094 33 H 4.270976 7.507868 5.334533 7.435832 6.351980 34 H 5.142932 2.505197 4.186161 1.911453 3.200851 35 H 4.413455 3.093506 3.140024 2.339605 1.909167 36 H 8.240647 6.030787 8.023931 6.782922 8.169829 37 H 7.817968 6.132860 7.804198 7.055246 8.258887 38 H 1.093428 4.264658 2.168967 3.868329 2.860132 39 H 1.094848 3.302216 2.178751 3.019575 2.786526 40 H 4.260139 1.095893 3.011245 2.179909 2.901821 41 H 2.150245 3.121842 1.094206 3.299826 2.171089 42 H 3.149353 2.175090 2.832381 1.101402 2.188088 43 H 2.632876 3.358294 2.200455 2.203647 1.101514 44 H 3.342724 2.633263 3.294910 3.739048 4.257085 45 H 5.617792 4.617864 5.764932 5.649190 6.532749 26 27 28 29 30 26 C 0.000000 27 C 2.324090 0.000000 28 C 2.426279 2.376385 0.000000 29 C 2.791295 1.431462 1.361207 0.000000 30 H 10.350531 10.416984 8.229936 9.023877 0.000000 31 H 7.922947 7.444435 5.654082 6.073360 4.664095 32 H 12.722335 12.954281 10.778785 11.610648 4.566380 33 H 9.507696 10.003499 7.767872 8.746788 4.113787 34 H 2.691814 4.984796 4.351721 5.216543 10.823631 35 H 4.919643 7.055647 5.562083 6.797611 9.580855 36 H 3.790215 2.027898 4.400665 3.312413 12.293024 37 H 4.372314 2.065072 3.969347 2.631837 11.176251 38 H 6.290413 7.294459 5.133782 6.311493 6.267686 39 H 4.851423 5.656279 3.669871 4.736519 7.073866 40 H 2.680054 4.557327 3.169712 4.300971 8.938057 41 H 5.569623 6.892421 4.641689 5.988004 6.227784 42 H 3.138220 4.761248 3.460185 4.473265 9.264178 43 H 5.291321 6.989902 5.210070 6.447123 8.489729 44 H 3.377889 3.396052 1.083198 2.159267 7.152666 45 H 3.874323 2.209761 2.132224 1.083308 8.724440 31 32 33 34 35 31 H 0.000000 32 H 6.022799 0.000000 33 H 4.188611 3.381275 0.000000 34 H 8.951342 12.710498 9.342901 0.000000 35 H 8.775723 11.263346 7.978007 2.793339 0.000000 36 H 9.161810 14.851865 11.962687 6.316645 8.709592 37 H 7.950089 13.816309 11.143955 7.037452 9.092810 38 H 4.792518 7.011611 3.631947 5.771154 4.664485 39 H 4.528324 8.212036 4.922468 4.841544 4.669679 40 H 7.682007 11.495728 8.261967 2.432312 2.916531 41 H 5.915504 8.256906 5.065122 4.940551 3.363628 42 H 6.873405 10.681897 7.327802 2.429159 3.316912 43 H 7.068811 9.429947 6.081023 3.790199 2.491700 44 H 4.746613 9.752111 6.793980 4.875942 5.550273 45 H 5.588848 11.357297 8.699391 6.262260 7.691210 36 37 38 39 40 36 H 0.000000 37 H 1.730234 0.000000 38 H 9.260334 8.857892 0.000000 39 H 7.575781 7.200730 1.784736 0.000000 40 H 6.259765 6.510329 5.096132 4.337057 0.000000 41 H 8.882811 8.607810 2.477815 3.073140 3.506348 42 H 6.461621 6.687378 3.770294 2.567518 3.037526 43 H 8.803784 8.891947 2.575481 2.758694 3.950988 44 H 5.399914 4.757878 4.430386 3.150354 3.393722 45 H 3.699640 2.503554 6.661284 5.133060 5.218798 41 42 43 44 45 41 H 0.000000 42 H 3.875517 0.000000 43 H 2.780821 2.433817 0.000000 44 H 3.977552 3.656677 4.958497 0.000000 45 H 6.497581 5.312444 7.156690 2.520728 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.756079 1.613650 0.510472 2 15 0 1.573475 0.299815 -0.838490 3 15 0 5.361120 -0.748659 0.116263 4 8 0 2.475920 0.574879 0.487171 5 8 0 4.909835 0.798448 -0.296979 6 8 0 0.211304 -0.191076 -0.190832 7 8 0 4.181812 1.593240 2.026671 8 8 0 1.244340 1.744536 -1.422055 9 8 0 6.890053 -0.842952 -0.314961 10 8 0 4.631768 -1.646849 -0.954188 11 8 0 -4.802039 -2.932448 -0.321248 12 8 0 -2.639276 -3.866922 0.835912 13 8 0 -2.203222 -0.859710 0.975125 14 8 0 3.425423 2.898426 -0.138572 15 8 0 2.238065 -0.681619 -1.745813 16 8 0 5.141899 -0.925785 1.574091 17 8 0 -6.202798 -0.718838 0.216288 18 7 0 -6.043753 3.818134 -0.330681 19 7 0 -4.155988 0.292725 0.360385 20 7 0 -6.145627 1.553938 -0.026851 21 6 0 -0.570584 -1.266460 -0.778451 22 6 0 -3.578728 -1.026852 0.706954 23 6 0 -1.417180 -1.877738 0.330513 24 6 0 -3.686845 -2.089176 -0.420103 25 6 0 -2.410278 -2.923004 -0.185602 26 6 0 -5.568005 0.342749 0.168299 27 6 0 -5.398456 2.646929 -0.083498 28 6 0 -3.399649 1.422457 0.307198 29 6 0 -3.975415 2.633055 0.070913 30 1 0 4.565701 0.696729 2.245848 31 1 0 1.954628 2.405187 -1.220744 32 1 0 7.014170 -0.861567 -1.279565 33 1 0 3.679587 -1.411457 -1.173743 34 1 0 -5.555632 -2.335351 -0.102792 35 1 0 -3.577409 -4.120220 0.736026 36 1 0 -7.053893 3.797831 -0.301041 37 1 0 -5.584083 4.701694 -0.172980 38 1 0 0.098064 -2.013113 -1.215491 39 1 0 -1.192759 -0.831993 -1.567647 40 1 0 -4.102631 -1.384719 1.600507 41 1 0 -0.760996 -2.315422 1.088894 42 1 0 -3.642917 -1.579859 -1.395681 43 1 0 -2.063458 -3.409538 -1.110986 44 1 0 -2.337445 1.283092 0.467258 45 1 0 -3.377295 3.534622 0.016266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2667407 0.0595785 0.0518087 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3747.1488509336 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31126995 A.U. after 11 cycles Convg = 0.7119D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005258560 RMS 0.000982599 Step number 57 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.01D-01 RLast= 9.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00304 0.00433 0.00546 0.00752 0.00926 Eigenvalues --- 0.01164 0.01216 0.01375 0.01801 0.02284 Eigenvalues --- 0.02414 0.02541 0.02605 0.02644 0.02854 Eigenvalues --- 0.02905 0.03176 0.03268 0.03505 0.03781 Eigenvalues --- 0.04014 0.04317 0.04433 0.04843 0.05079 Eigenvalues --- 0.05332 0.05419 0.05618 0.05931 0.06089 Eigenvalues --- 0.06295 0.06379 0.06490 0.06824 0.07332 Eigenvalues --- 0.07710 0.07826 0.09129 0.11816 0.12056 Eigenvalues --- 0.12353 0.13725 0.13990 0.14400 0.14517 Eigenvalues --- 0.14785 0.15478 0.15780 0.15966 0.15996 Eigenvalues --- 0.16001 0.16064 0.16207 0.16238 0.16713 Eigenvalues --- 0.17077 0.17221 0.17562 0.18568 0.18652 Eigenvalues --- 0.18941 0.19571 0.19756 0.20268 0.20518 Eigenvalues --- 0.22293 0.22380 0.22573 0.22700 0.23188 Eigenvalues --- 0.24528 0.24703 0.24925 0.25030 0.25334 Eigenvalues --- 0.26230 0.27395 0.28231 0.29712 0.29952 Eigenvalues --- 0.32194 0.33775 0.33981 0.34193 0.34330 Eigenvalues --- 0.34361 0.34578 0.35406 0.37975 0.39450 Eigenvalues --- 0.39968 0.42179 0.42850 0.45116 0.47642 Eigenvalues --- 0.48480 0.49326 0.50238 0.51514 0.52715 Eigenvalues --- 0.53111 0.55901 0.56609 0.58057 0.60717 Eigenvalues --- 0.61067 0.61752 0.65474 0.67629 0.69835 Eigenvalues --- 0.72417 0.76991 0.77461 0.77940 0.80764 Eigenvalues --- 0.86592 0.88156 0.91820 0.92789 0.96780 Eigenvalues --- 0.97804 0.99897 1.00100 1.00696 1.03080 Eigenvalues --- 1.09530 1.21574 2.39001 5.975551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.469 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.25711 0.17268 -0.53010 0.15225 0.04149 DIIS coeff's: 0.13448 -0.19779 -0.07451 -0.01038 0.01062 DIIS coeff's: 0.02566 0.01847 Cosine: 0.616 > 0.000 Length: 2.065 GDIIS step was calculated using 12 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.07235632 RMS(Int)= 0.00088802 Iteration 2 RMS(Cart)= 0.00342053 RMS(Int)= 0.00008346 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00008341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11570 -0.00265 0.00029 -0.00209 -0.00180 3.11390 R2 3.07491 -0.00135 -0.00058 -0.00033 -0.00090 3.07401 R3 2.97626 -0.00097 -0.00737 0.00108 -0.00629 2.96996 R4 2.79094 0.00041 0.00054 0.00019 0.00073 2.79167 R5 3.07477 0.00314 0.00378 0.00330 0.00709 3.08185 R6 2.99743 -0.00037 0.00064 -0.00123 -0.00058 2.99685 R7 3.00941 -0.00286 -0.00030 -0.00282 -0.00311 3.00630 R8 2.82078 -0.00034 -0.00108 -0.00017 -0.00126 2.81952 R9 3.14398 -0.00235 -0.00330 -0.00234 -0.00564 3.13833 R10 3.00727 -0.00008 -0.00420 0.00145 -0.00275 3.00451 R11 2.97868 0.00205 -0.00074 0.00142 0.00069 2.97937 R12 2.80591 -0.00128 0.00074 -0.00069 0.00004 2.80595 R13 2.74700 0.00005 0.00086 -0.00103 -0.00016 2.74684 R14 1.88891 -0.00083 0.00327 -0.00120 0.00208 1.89099 R15 1.87216 0.00071 0.00060 0.00086 0.00146 1.87362 R16 1.83820 -0.00006 -0.00015 -0.00016 -0.00031 1.83790 R17 1.89940 -0.00028 -0.00464 -0.00022 -0.00486 1.89453 R18 2.64868 -0.00040 -0.00065 0.00039 -0.00026 2.64841 R19 1.86323 0.00077 -0.00027 0.00022 -0.00005 1.86318 R20 2.66372 0.00030 0.00006 -0.00009 -0.00003 2.66369 R21 1.84597 0.00058 0.00058 -0.00034 0.00025 1.84622 R22 2.66704 -0.00026 -0.00126 0.00048 -0.00076 2.66628 R23 2.71869 0.00065 0.00044 0.00047 0.00101 2.71970 R24 2.33917 0.00093 -0.00086 0.00033 -0.00053 2.33863 R25 2.56977 -0.00022 0.00047 -0.00037 0.00010 2.56987 R26 1.91010 -0.00011 -0.00022 -0.00003 -0.00025 1.90985 R27 1.90557 -0.00012 -0.00016 -0.00007 -0.00023 1.90534 R28 2.79949 -0.00001 0.00052 0.00029 0.00080 2.80029 R29 2.69456 -0.00013 0.00130 -0.00057 0.00074 2.69530 R30 2.57112 -0.00006 -0.00045 0.00049 0.00004 2.57116 R31 2.56245 -0.00019 0.00017 -0.00003 0.00014 2.56259 R32 2.50423 0.00027 -0.00010 0.00003 -0.00008 2.50415 R33 2.87846 -0.00007 -0.00096 0.00002 -0.00093 2.87753 R34 2.06628 0.00001 -0.00050 0.00046 -0.00004 2.06624 R35 2.06896 -0.00005 -0.00034 0.00004 -0.00030 2.06867 R36 2.93394 -0.00014 0.00137 -0.00155 -0.00024 2.93369 R37 2.07094 0.00006 -0.00010 0.00034 0.00024 2.07118 R38 2.89393 0.00012 0.00062 -0.00017 0.00049 2.89443 R39 2.06775 -0.00022 -0.00016 -0.00016 -0.00032 2.06743 R40 2.91526 -0.00074 -0.00062 -0.00118 -0.00188 2.91338 R41 2.08135 0.00021 0.00028 -0.00004 0.00023 2.08158 R42 2.08156 -0.00001 0.00032 -0.00046 -0.00014 2.08142 R43 2.70507 -0.00001 -0.00070 0.00032 -0.00039 2.70468 R44 2.57231 -0.00019 -0.00030 0.00012 -0.00018 2.57213 R45 2.04695 -0.00055 -0.00097 0.00010 -0.00087 2.04608 R46 2.04716 -0.00009 -0.00017 -0.00007 -0.00025 2.04691 A1 1.80070 -0.00280 -0.00462 -0.00035 -0.00498 1.79572 A2 1.78782 -0.00018 0.00935 0.00258 0.01194 1.79975 A3 1.94769 0.00157 -0.00543 0.00070 -0.00471 1.94298 A4 1.85413 0.00317 0.00371 -0.00353 0.00014 1.85426 A5 1.95680 -0.00112 0.00170 -0.00115 0.00053 1.95733 A6 2.08847 -0.00087 -0.00426 0.00168 -0.00257 2.08590 A7 1.76803 0.00183 0.00531 0.00098 0.00629 1.77432 A8 1.83363 0.00021 -0.00344 -0.00032 -0.00377 1.82987 A9 1.93847 -0.00281 -0.00759 -0.00093 -0.00856 1.92991 A10 1.82647 0.00035 -0.00300 0.00007 -0.00283 1.82363 A11 2.01204 -0.00015 0.00347 -0.00213 0.00135 2.01339 A12 2.05528 0.00084 0.00497 0.00230 0.00724 2.06252 A13 1.82182 0.00041 0.00114 0.00078 0.00171 1.82354 A14 1.80873 -0.00196 0.00952 0.00189 0.01137 1.82010 A15 1.89099 0.00062 -0.00047 0.00035 -0.00005 1.89095 A16 1.79956 0.00075 0.00356 0.00102 0.00452 1.80407 A17 1.98322 -0.00029 0.00043 -0.00103 -0.00055 1.98267 A18 2.12996 0.00035 -0.01176 -0.00234 -0.01406 2.11589 A19 2.15156 0.00186 -0.00266 0.00077 -0.00189 2.14967 A20 2.13525 -0.00040 0.01154 0.00264 0.01418 2.14943 A21 2.12447 -0.00069 0.00632 -0.00127 0.00504 2.12951 A22 1.90342 0.00047 0.00683 0.00028 0.00712 1.91054 A23 1.96311 0.00005 -0.00193 0.00112 -0.00081 1.96230 A24 1.97407 -0.00004 -0.00005 0.00011 0.00007 1.97414 A25 2.04119 0.00049 -0.00601 -0.00060 -0.00661 2.03458 A26 1.83320 -0.00093 -0.00322 0.00120 -0.00201 1.83118 A27 1.82922 -0.00007 -0.00063 0.00068 0.00005 1.82927 A28 1.94288 -0.00006 0.00018 -0.00061 0.00036 1.94324 A29 2.03935 0.00009 -0.00106 0.00055 -0.00058 2.03877 A30 2.10588 -0.00009 -0.00125 0.00021 -0.00111 2.10477 A31 2.05847 0.00001 -0.00077 0.00022 -0.00063 2.05785 A32 2.03604 -0.00002 0.00221 -0.00092 0.00116 2.03719 A33 2.13193 -0.00004 -0.00205 0.00042 -0.00176 2.13018 A34 2.11307 0.00005 -0.00064 0.00053 -0.00024 2.11283 A35 2.09750 0.00006 0.00039 0.00016 0.00051 2.09801 A36 1.87709 0.00158 0.00478 -0.00082 0.00396 1.88105 A37 1.91539 -0.00075 -0.00054 0.00056 0.00003 1.91542 A38 1.87914 -0.00026 -0.00239 -0.00091 -0.00333 1.87581 A39 1.93568 -0.00054 -0.00218 0.00059 -0.00157 1.93411 A40 1.94787 -0.00016 0.00162 0.00074 0.00237 1.95024 A41 1.90749 0.00014 -0.00125 -0.00021 -0.00146 1.90604 A42 1.89519 0.00018 0.00086 -0.00020 0.00055 1.89574 A43 1.86172 -0.00003 0.00015 0.00054 0.00097 1.86269 A44 1.92801 -0.00004 -0.00202 0.00121 -0.00088 1.92714 A45 1.99601 -0.00029 -0.00043 -0.00069 -0.00124 1.99477 A46 1.87061 -0.00020 -0.00073 0.00092 0.00024 1.87085 A47 1.91258 0.00039 0.00207 -0.00171 0.00032 1.91290 A48 1.92400 0.00057 0.00242 0.00081 0.00310 1.92710 A49 1.85426 -0.00029 -0.00076 -0.00133 -0.00176 1.85249 A50 1.87565 -0.00005 -0.00107 -0.00033 -0.00153 1.87412 A51 1.97032 -0.00059 0.00091 -0.00123 -0.00045 1.96987 A52 1.90902 0.00027 0.00050 0.00096 0.00154 1.91056 A53 1.92779 0.00011 -0.00206 0.00111 -0.00103 1.92676 A54 1.99970 -0.00003 -0.00033 -0.00003 -0.00046 1.99924 A55 1.89915 -0.00011 -0.00228 0.00098 -0.00136 1.89778 A56 1.95241 0.00001 0.00176 -0.00019 0.00160 1.95401 A57 1.77405 0.00017 0.00155 -0.00060 0.00116 1.77521 A58 1.90055 0.00009 0.00054 -0.00040 0.00013 1.90068 A59 1.93006 -0.00012 -0.00141 0.00024 -0.00122 1.92884 A60 1.89461 0.00036 0.00019 0.00074 0.00089 1.89550 A61 1.91524 -0.00031 0.00017 -0.00048 -0.00037 1.91487 A62 1.94356 -0.00002 0.00182 -0.00167 0.00021 1.94376 A63 1.79151 0.00010 -0.00011 0.00007 0.00022 1.79173 A64 1.96106 -0.00012 -0.00035 0.00095 0.00048 1.96154 A65 1.95151 -0.00001 -0.00184 0.00053 -0.00140 1.95011 A66 2.06295 0.00006 0.00016 0.00053 0.00069 2.06364 A67 2.15695 -0.00002 -0.00012 -0.00023 -0.00034 2.15661 A68 2.06298 -0.00002 -0.00011 -0.00023 -0.00036 2.06262 A69 2.03821 0.00008 0.00009 -0.00014 -0.00004 2.03817 A70 2.09404 0.00007 -0.00004 0.00013 0.00011 2.09415 A71 2.15065 -0.00014 -0.00002 -0.00001 -0.00006 2.15059 A72 2.10611 0.00004 0.00086 -0.00042 0.00044 2.10655 A73 2.01807 0.00018 -0.00061 0.00065 0.00004 2.01812 A74 2.15899 -0.00023 -0.00024 -0.00023 -0.00047 2.15852 A75 2.03514 0.00003 -0.00000 -0.00004 -0.00006 2.03509 A76 2.13574 0.00007 0.00099 -0.00028 0.00072 2.13646 A77 2.11224 -0.00010 -0.00096 0.00031 -0.00065 2.11159 D1 -1.29617 0.00526 -0.00082 0.00691 0.00611 -1.29006 D2 3.06333 0.00280 -0.00627 0.00997 0.00365 3.06697 D3 0.80805 0.00304 -0.00427 0.00569 0.00144 0.80950 D4 -0.92719 0.00301 -0.03993 -0.00716 -0.04709 -0.97428 D5 0.94669 0.00282 -0.03022 -0.00565 -0.03587 0.91083 D6 -3.02518 0.00340 -0.03156 -0.00720 -0.03875 -3.06393 D7 1.20043 -0.00118 0.00113 0.00627 0.00740 1.20784 D8 -0.68266 0.00091 0.00144 0.00682 0.00827 -0.67439 D9 -2.91846 0.00018 -0.00094 0.01044 0.00949 -2.90897 D10 -2.72131 0.00057 0.00046 0.00117 0.00169 -2.71962 D11 -0.82391 0.00166 -0.00167 0.00150 -0.00031 -0.82422 D12 1.41627 0.00104 -0.00303 0.00355 0.00060 1.41687 D13 -2.46373 0.00137 0.06937 0.01990 0.08923 -2.37450 D14 1.91649 0.00041 0.07212 0.01988 0.09198 2.00847 D15 -0.36961 -0.00090 0.06524 0.01835 0.08366 -0.28595 D16 0.51792 -0.00218 0.00539 -0.01026 -0.00490 0.51301 D17 2.37258 0.00003 0.00892 -0.00928 -0.00035 2.37223 D18 -1.64999 0.00078 0.01489 -0.01035 0.00457 -1.64542 D19 -2.62722 0.00247 -0.00698 0.00276 -0.00421 -2.63143 D20 1.77723 0.00220 -0.01441 0.00073 -0.01371 1.76353 D21 -0.50842 0.00267 -0.00610 0.00215 -0.00394 -0.51235 D22 -1.23762 0.00033 -0.04372 -0.01670 -0.06045 -1.29807 D23 0.64788 -0.00140 -0.03188 -0.01405 -0.04596 0.60193 D24 2.98902 -0.00053 -0.04417 -0.01707 -0.06119 2.92784 D25 -0.74664 0.00220 0.10322 0.01445 0.11790 -0.62875 D26 -2.64202 0.00215 0.09829 0.01265 0.11070 -2.53131 D27 1.38728 0.00153 0.10327 0.01501 0.11830 1.50558 D28 2.72068 -0.00021 -0.05111 -0.02575 -0.07684 2.64384 D29 0.61338 -0.00008 -0.05106 -0.02630 -0.07736 0.53602 D30 -1.46115 0.00032 -0.04782 -0.02583 -0.07368 -1.53483 D31 0.77111 0.00063 0.01967 -0.00274 0.01685 0.78796 D32 2.74285 0.00075 0.01993 -0.00287 0.01715 2.76000 D33 -1.40275 0.00052 0.01773 -0.00201 0.01571 -1.38704 D34 2.53479 -0.00009 -0.00082 -0.00212 -0.00282 2.53197 D35 0.58956 -0.00025 -0.00088 -0.00235 -0.00336 0.58621 D36 -1.58065 -0.00001 0.00007 -0.00152 -0.00145 -1.58210 D37 -2.35323 0.00011 0.00971 0.00365 0.01334 -2.33989 D38 -0.19407 -0.00016 0.00981 0.00303 0.01275 -0.18133 D39 1.88331 0.00027 0.01125 0.00197 0.01322 1.89653 D40 1.95192 -0.00042 -0.00482 -0.00658 -0.01141 1.94051 D41 -0.18836 0.00016 -0.00686 -0.00472 -0.01157 -0.19993 D42 -2.25211 0.00020 -0.00350 -0.00516 -0.00871 -2.26083 D43 0.17195 -0.00008 0.00233 -0.00012 0.00219 0.17414 D44 -2.99426 0.00015 0.00319 -0.00060 0.00259 -2.99167 D45 2.88733 -0.00007 -0.00621 0.00241 -0.00379 2.88354 D46 -0.27888 0.00016 -0.00535 0.00194 -0.00340 -0.28227 D47 -3.05024 0.00065 -0.01693 0.00594 -0.01088 -3.06112 D48 1.15638 0.00075 -0.01745 0.00583 -0.01171 1.14466 D49 -0.96725 0.00059 -0.01926 0.00779 -0.01149 -0.97874 D50 0.02167 0.00045 -0.02984 0.00643 -0.02331 -0.00164 D51 -2.05490 0.00055 -0.03036 0.00632 -0.02413 -2.07903 D52 2.10466 0.00038 -0.03217 0.00827 -0.02391 2.08074 D53 -0.07965 -0.00036 0.00067 -0.00196 -0.00132 -0.08097 D54 3.03643 0.00060 -0.00261 0.00081 -0.00186 3.03457 D55 3.13082 -0.00016 0.01345 -0.00243 0.01103 -3.14133 D56 -0.03629 0.00080 0.01017 0.00033 0.01050 -0.02579 D57 -3.06665 -0.00029 0.00609 -0.00103 0.00500 -3.06165 D58 0.07087 -0.00015 0.00955 -0.00148 0.00803 0.07889 D59 0.00223 -0.00050 -0.00732 -0.00058 -0.00790 -0.00567 D60 3.13975 -0.00036 -0.00386 -0.00103 -0.00488 3.13487 D61 -3.12664 0.00044 -0.00891 0.00221 -0.00673 -3.13336 D62 0.04195 -0.00058 -0.00543 -0.00073 -0.00618 0.03577 D63 3.10060 0.00031 -0.00098 0.00090 -0.00007 3.10053 D64 -0.01551 0.00007 -0.00188 0.00139 -0.00048 -0.01599 D65 0.95733 0.00067 0.00809 -0.00590 0.00209 0.95942 D66 3.02789 0.00030 0.00938 -0.00783 0.00168 3.02957 D67 -1.10138 0.00023 0.00771 -0.00655 0.00117 -1.10021 D68 3.05181 0.00042 0.00916 -0.00537 0.00367 3.05548 D69 -1.16081 0.00005 0.01045 -0.00730 0.00326 -1.15754 D70 0.99310 -0.00002 0.00878 -0.00603 0.00276 0.99586 D71 -1.10003 0.00010 0.00719 -0.00471 0.00235 -1.09768 D72 0.97054 -0.00027 0.00848 -0.00664 0.00194 0.97248 D73 3.12444 -0.00034 0.00681 -0.00537 0.00144 3.12588 D74 2.53144 0.00023 -0.01008 0.00077 -0.00928 2.52216 D75 0.48681 0.00026 -0.00816 -0.00002 -0.00815 0.47865 D76 -1.55070 0.00029 -0.00755 0.00016 -0.00739 -1.55809 D77 -1.65639 0.00025 -0.00916 0.00047 -0.00867 -1.66506 D78 2.58216 0.00028 -0.00724 -0.00032 -0.00754 2.57462 D79 0.54466 0.00031 -0.00663 -0.00014 -0.00678 0.53787 D80 0.44404 0.00008 -0.00888 -0.00006 -0.00897 0.43507 D81 -1.60059 0.00012 -0.00696 -0.00085 -0.00784 -1.60844 D82 2.64508 0.00014 -0.00635 -0.00067 -0.00708 2.63800 D83 -1.53936 0.00016 0.00096 0.00475 0.00567 -1.53369 D84 0.48742 0.00001 0.00118 0.00455 0.00573 0.49315 D85 2.58653 0.00001 -0.00125 0.00570 0.00444 2.59097 D86 2.63310 0.00001 -0.00208 0.00537 0.00327 2.63637 D87 -1.62331 -0.00014 -0.00185 0.00516 0.00333 -1.61998 D88 0.47580 -0.00015 -0.00429 0.00632 0.00205 0.47784 D89 0.48961 -0.00000 -0.00185 0.00418 0.00236 0.49197 D90 2.51639 -0.00015 -0.00163 0.00398 0.00242 2.51881 D91 -1.66769 -0.00016 -0.00406 0.00513 0.00113 -1.66656 D92 -0.68116 0.00010 0.00491 -0.00227 0.00265 -0.67850 D93 -2.69305 -0.00023 0.00468 -0.00295 0.00168 -2.69137 D94 1.48443 -0.00015 0.00608 -0.00439 0.00167 1.48610 D95 1.43508 0.00011 0.00433 -0.00218 0.00212 1.43720 D96 -0.57682 -0.00023 0.00410 -0.00286 0.00115 -0.57567 D97 -2.68252 -0.00015 0.00551 -0.00430 0.00114 -2.68138 D98 -2.83218 0.00025 0.00518 -0.00285 0.00237 -2.82982 D99 1.43910 -0.00009 0.00495 -0.00353 0.00139 1.44050 D100 -0.66660 -0.00001 0.00636 -0.00497 0.00138 -0.66521 D101 -3.13396 -0.00000 0.00385 -0.00107 0.00278 -3.13118 D102 0.01983 -0.00013 0.00117 0.00008 0.00126 0.02108 D103 -0.01863 0.00024 0.00477 -0.00158 0.00320 -0.01543 D104 3.13516 0.00011 0.00210 -0.00042 0.00168 3.13683 D105 0.02419 -0.00001 0.00002 0.00113 0.00115 0.02534 D106 -3.12942 0.00011 0.00266 -0.00001 0.00266 -3.12676 D107 -3.11298 -0.00016 -0.00372 0.00162 -0.00213 -3.11511 D108 0.01659 -0.00004 -0.00109 0.00047 -0.00062 0.01597 Item Value Threshold Converged? Maximum Force 0.005259 0.002500 NO RMS Force 0.000983 0.001667 YES Maximum Displacement 0.260043 0.010000 NO RMS Displacement 0.070725 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883624 0.000000 3 P 2.891187 4.085956 0.000000 4 O 1.647805 1.630847 3.229276 0.000000 5 O 1.626695 3.406608 1.660734 2.560680 0.000000 6 O 4.045050 1.585863 5.241186 2.494015 4.798304 7 O 1.571637 4.094485 3.238058 2.522073 2.558566 8 O 3.166896 1.590864 5.079485 2.553395 3.934996 9 O 4.071094 5.478785 1.589920 4.727858 2.570294 10 O 3.691331 3.669234 1.576613 3.427417 2.556518 11 O 9.706713 7.176983 10.349174 8.085820 10.349401 12 O 8.335861 6.134835 8.504842 6.697259 8.824990 13 O 6.458444 4.356268 7.610329 4.899782 7.384136 14 O 1.477287 3.261091 4.142249 2.582264 2.576890 15 O 3.550541 1.492027 3.668974 2.568288 3.358453 16 O 3.098595 4.563556 1.484844 3.319686 2.552429 17 O 10.268495 7.932430 11.565817 8.786145 11.227219 18 N 10.220477 8.451710 12.400145 9.234307 11.470965 19 N 8.074512 5.881039 9.609928 6.662674 9.125660 20 N 10.006077 7.895344 11.791718 8.738354 11.139425 21 C 5.340744 2.659268 6.024098 3.757568 5.842094 22 C 7.802565 5.555180 8.956614 6.256002 8.718609 23 C 6.191353 3.866528 6.831140 4.548714 6.825535 24 C 8.358108 5.806607 9.130647 6.752679 9.030673 25 C 7.632264 5.157535 8.004343 5.988347 8.128433 26 C 9.475545 7.238530 11.012656 8.078977 10.523022 27 C 9.349180 7.437802 11.371891 8.230064 10.560433 28 C 7.248045 5.269521 9.101750 5.992688 8.415764 29 C 7.933503 6.138190 10.031836 6.860756 9.175046 30 H 2.125926 4.337316 2.688666 2.754028 2.568532 31 H 2.611237 2.172003 4.846577 2.550530 3.473617 32 H 4.494219 5.582994 2.165083 5.095555 2.882415 33 H 3.454761 2.773528 2.214712 2.864144 2.643556 34 H 10.134880 7.653125 10.998952 8.545904 10.892466 35 H 9.231371 6.952222 9.465991 7.587617 9.752181 36 H 11.193947 9.367967 13.326157 10.167404 12.436094 37 H 10.022566 8.482467 12.361200 9.176328 11.329713 38 H 5.387433 2.753662 5.546490 3.859853 5.580857 39 H 5.932333 3.110866 6.801857 4.451885 6.452510 40 H 8.469551 6.413344 9.579342 6.931828 9.429223 41 H 5.912605 3.962565 6.312201 4.286081 6.499837 42 H 8.306780 5.601767 9.163501 6.757357 8.936420 43 H 7.801446 5.194642 7.902929 6.189334 8.096682 44 H 6.184362 4.289328 8.051220 4.921449 7.364872 45 H 7.554469 6.034031 9.863027 6.672634 8.857911 6 7 8 9 10 6 O 0.000000 7 O 4.908234 0.000000 8 O 2.511577 4.532347 0.000000 9 O 6.744154 4.339474 6.303397 0.000000 10 O 4.746869 4.407168 4.867099 2.484448 0.000000 11 O 5.716181 10.290014 7.815927 11.807589 9.448369 12 O 4.767668 8.701687 7.222670 9.944585 7.661210 13 O 2.772266 6.907379 4.994430 9.173178 7.106374 14 O 4.454158 2.634373 2.768997 5.092275 4.802972 15 O 2.601517 4.810950 2.645446 4.872276 2.748770 16 O 5.399255 2.726500 5.653398 2.573475 2.667981 17 O 6.440053 10.825008 8.111558 13.091766 10.892741 18 N 7.414451 10.885423 7.769330 13.843923 12.071782 19 N 4.421665 8.655122 5.964862 11.145490 9.087136 20 N 6.579763 10.627605 7.631953 13.300178 11.291446 21 C 1.453563 6.201277 3.617636 7.473025 5.197932 22 C 3.985633 8.295002 6.033431 10.503138 8.353782 23 C 2.404792 6.743403 4.856561 8.343911 6.111002 24 C 4.342894 9.004515 6.417086 10.604372 8.278751 25 C 3.788434 8.219981 6.111511 9.448045 7.091015 26 C 5.804379 10.065227 7.236994 12.539454 10.437228 27 C 6.273846 9.996471 6.948946 12.852112 10.989896 28 C 3.982521 7.868892 5.071378 10.616676 8.727516 29 C 5.047987 8.587217 5.614500 11.504773 9.730526 30 H 5.105410 1.000669 5.067893 3.804917 3.937931 31 H 3.288864 4.010905 0.991477 5.963542 4.911476 32 H 6.928999 5.028448 6.331841 0.972572 2.519631 33 H 3.846585 4.397986 4.031798 3.345834 1.002544 34 H 6.154600 10.700249 8.139234 12.487496 10.170076 35 H 5.539369 9.616020 7.942708 10.901899 8.593557 36 H 8.272054 11.837632 8.735394 14.783191 12.959679 37 H 7.571367 10.665173 7.658831 13.773788 12.140293 38 H 2.093389 6.293737 3.955351 6.905502 4.505868 39 H 2.065643 6.935345 3.644837 8.192016 5.926194 40 H 4.827806 8.793406 6.959018 11.143881 9.042325 41 H 2.668184 6.260159 5.170509 7.834472 5.690778 42 H 4.270207 9.123842 6.026822 10.590825 8.248137 43 H 4.048373 8.521263 6.192829 9.252870 6.812559 44 H 3.023023 6.796779 4.175135 9.571448 7.742261 45 H 5.168736 8.225270 5.273792 11.287349 9.683077 11 12 13 14 15 11 O 0.000000 12 O 2.620652 0.000000 13 O 3.565294 3.038104 0.000000 14 O 10.117995 9.086668 6.872199 0.000000 15 O 7.513274 6.334338 5.207929 4.090945 0.000000 16 O 10.299543 8.272979 7.411925 4.537252 4.488739 17 O 2.671548 4.802078 4.076039 10.373731 8.656205 18 N 6.871996 8.488356 6.192141 9.698411 9.551030 19 N 3.362255 4.454349 2.349815 8.119481 6.806100 20 N 4.696485 6.517057 4.731170 9.798997 8.849792 21 C 4.567474 3.695152 2.432867 5.809987 3.020068 22 C 2.486373 2.995642 1.410936 8.112747 6.317859 23 C 3.603286 2.389647 1.439202 6.791691 4.346912 24 C 1.401480 2.414496 2.379381 8.729000 6.223383 25 C 2.393519 1.409565 2.375473 8.228211 5.365110 26 C 3.400731 5.175466 3.664741 9.456306 8.100993 27 C 5.623896 7.135919 4.861119 8.985410 8.511887 28 C 4.626831 5.370001 2.660683 7.114007 6.382257 29 C 5.650429 6.680544 4.018727 7.565328 7.302237 30 H 10.306098 8.510102 7.042628 3.440249 4.828126 31 H 8.743513 8.054083 5.769428 1.875312 3.146090 32 H 11.933004 10.175660 9.452999 5.347552 4.781536 33 H 8.611947 6.981615 6.280370 4.442906 1.759014 34 H 0.985952 3.428933 3.820467 10.447800 8.125634 35 H 2.001575 0.976978 3.540996 9.918955 7.164541 36 H 7.102459 8.920777 6.845648 10.699270 10.431074 37 H 7.683633 9.117588 6.608911 9.389099 9.655701 38 H 5.058666 3.890020 3.381525 6.002110 2.549456 39 H 4.357359 4.135311 2.740304 6.164930 3.453937 40 H 2.562384 2.988814 2.066620 8.855984 7.197369 41 H 4.322116 2.450155 2.051541 6.719805 4.397833 42 H 2.081331 3.347603 2.869964 8.534149 5.961714 43 H 2.887399 2.081220 3.297954 8.405155 5.105325 44 H 4.955734 5.170731 2.203605 6.118206 5.484271 45 H 6.642303 7.482501 4.646064 7.016356 7.280930 16 17 18 19 20 16 O 0.000000 17 O 11.472632 0.000000 18 N 12.448821 4.572292 0.000000 19 N 9.533296 2.288254 4.058576 0.000000 20 N 11.768221 2.286072 2.286745 2.387456 0.000000 21 C 6.240339 5.728589 7.466111 4.060173 6.273215 22 C 8.799783 2.690067 5.534719 1.481852 3.714325 23 C 6.745759 4.922528 7.361649 3.490682 5.847611 24 C 9.132985 2.924754 6.361698 2.549266 4.408734 25 C 7.975879 4.399861 7.656790 3.697110 5.828047 26 C 10.949781 1.237552 3.543389 1.426290 1.356066 27 C 11.383642 3.473397 1.359917 2.698991 1.325139 28 C 9.065774 3.528901 3.624375 1.360600 2.768907 29 C 10.046014 4.027302 2.417318 2.365296 2.425410 30 H 1.837486 11.061468 11.494334 8.971717 11.061556 31 H 5.427440 8.960994 8.328200 6.761984 8.367254 32 H 3.408114 13.261751 13.987289 11.347053 13.460531 33 H 3.174828 9.990265 11.132941 8.178404 10.351467 34 H 10.922114 1.769624 6.185055 3.019067 3.939715 35 H 9.248301 4.334721 8.384122 4.467318 6.278824 36 H 13.355067 4.623980 1.010649 4.595711 2.435783 37 H 12.410409 5.468263 1.008265 4.664899 3.199966 38 H 5.888884 6.569509 8.495087 5.075803 7.265938 39 H 7.150825 5.293959 6.810174 3.694264 5.682183 40 H 9.275200 2.614814 5.878940 2.087400 3.936105 41 H 6.047334 5.742633 8.214877 4.341689 6.723439 42 H 9.331435 3.121368 6.001172 2.614854 4.225282 43 H 8.040678 5.099016 8.281634 4.495040 6.506467 44 H 8.000590 4.360455 4.559912 2.073160 3.848776 45 H 9.912291 5.110425 2.704430 3.351595 3.404137 21 22 23 24 25 21 C 0.000000 22 C 3.359802 0.000000 23 C 1.522723 2.353702 0.000000 24 C 3.239796 1.552443 2.399536 0.000000 25 C 2.545032 2.399703 1.531665 1.541693 0.000000 26 C 5.317377 2.476084 4.705652 3.124556 4.551812 27 C 6.237624 4.175745 6.035657 5.048436 6.319702 28 C 4.047832 2.487360 3.847751 3.605589 4.486712 29 C 5.238440 3.735474 5.188546 4.763470 5.779822 30 H 6.261734 8.451580 6.724705 9.069760 8.140131 31 H 4.512001 6.864663 5.683789 7.342180 7.005133 32 H 7.568154 10.735679 8.560994 10.728960 9.592357 33 H 4.271879 7.495960 5.295116 7.405862 6.291544 34 H 5.138389 2.509054 4.187903 1.909907 3.200900 35 H 4.413240 3.092921 3.140250 2.337542 1.909281 36 H 8.220476 6.031213 8.017455 6.780650 8.165437 37 H 7.804653 6.132367 7.799022 7.057942 8.257706 38 H 1.093408 4.259953 2.167390 3.861953 2.856586 39 H 1.094691 3.297597 2.179882 3.018106 2.788625 40 H 4.261105 1.096019 3.016922 2.180122 2.906693 41 H 2.150810 3.124084 1.094036 3.299403 2.170447 42 H 3.145271 2.175164 2.831939 1.101526 2.186419 43 H 2.633284 3.357576 2.200970 2.201709 1.101438 44 H 3.351580 2.631671 3.295821 3.751072 4.263803 45 H 5.613832 4.616522 5.761096 5.658357 6.535783 26 27 28 29 30 26 C 0.000000 27 C 2.324463 0.000000 28 C 2.426477 2.376084 0.000000 29 C 2.791713 1.431256 1.361110 0.000000 30 H 10.393321 10.529202 8.311616 9.144216 0.000000 31 H 8.041050 7.591391 5.777447 6.219219 4.663299 32 H 12.714192 13.014746 10.825107 11.689049 4.597034 33 H 9.514982 10.052858 7.816685 8.812188 4.092549 34 H 2.695822 4.992873 4.360904 5.226636 10.787025 35 H 4.923398 7.058497 5.562189 6.798817 9.453983 36 H 3.789856 2.027490 4.399985 3.311834 12.425643 37 H 4.371811 2.064386 3.968670 2.631199 11.341102 38 H 6.270488 7.276902 5.130441 6.303766 6.222188 39 H 4.826720 5.636122 3.669118 4.730023 7.098550 40 H 2.686838 4.556373 3.161476 4.294139 8.904962 41 H 5.570747 6.889465 4.637370 5.982930 6.114465 42 H 3.122795 4.760376 3.474987 4.485447 9.258331 43 H 5.280554 6.984771 5.214861 6.449930 8.399105 44 H 3.377757 3.395190 1.082737 2.158519 7.232978 45 H 3.874634 2.209890 2.131646 1.083178 8.877011 31 32 33 34 35 31 H 0.000000 32 H 6.026984 0.000000 33 H 4.216232 3.328979 0.000000 34 H 9.050178 12.630663 9.309348 0.000000 35 H 8.805653 11.111744 7.893275 2.796063 0.000000 36 H 9.318101 14.924977 12.014528 6.321984 8.712991 37 H 8.112856 13.930634 11.222557 7.044887 9.094341 38 H 4.800933 6.930899 3.605381 5.762990 4.662821 39 H 4.619852 8.197650 4.950913 4.835324 4.671040 40 H 7.741101 11.441652 8.240788 2.437189 2.920254 41 H 5.884858 8.143761 4.996537 4.944672 3.364083 42 H 6.989607 10.629741 7.318963 2.422586 3.314536 43 H 7.113771 9.297604 6.013854 3.786076 2.492449 44 H 4.857771 9.807993 6.854655 4.885242 5.548802 45 H 5.744583 11.471682 8.787183 6.273111 7.691271 36 37 38 39 40 36 H 0.000000 37 H 1.729693 0.000000 38 H 9.237096 8.843130 0.000000 39 H 7.548886 7.184920 1.783668 0.000000 40 H 6.261136 6.505953 5.097187 4.335320 0.000000 41 H 8.880696 8.603615 2.478242 3.074460 3.515678 42 H 6.453514 6.690767 3.761460 2.565016 3.036682 43 H 8.793794 8.889087 2.571712 2.762527 3.954596 44 H 5.398710 4.756711 4.439503 3.167956 3.381498 45 H 3.699743 2.503877 6.657869 5.133430 5.208957 41 42 43 44 45 41 H 0.000000 42 H 3.874665 0.000000 43 H 2.780056 2.430024 0.000000 44 H 3.971678 3.680770 4.970825 0.000000 45 H 6.489887 5.330129 7.162928 2.519287 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.778917 1.596150 0.553901 2 15 0 1.569533 0.394408 -0.856675 3 15 0 5.366923 -0.775861 0.094815 4 8 0 2.470419 0.596801 0.487610 5 8 0 4.905940 0.774231 -0.283000 6 8 0 0.183799 -0.076498 -0.245977 7 8 0 4.209823 1.519971 2.063391 8 8 0 1.290703 1.868429 -1.386172 9 8 0 6.879792 -0.868897 -0.385202 10 8 0 4.598003 -1.675245 -0.947096 11 8 0 -4.735973 -2.986557 -0.292098 12 8 0 -2.530579 -3.844284 0.834117 13 8 0 -2.193086 -0.827908 0.966979 14 8 0 3.482691 2.910067 -0.052935 15 8 0 2.221826 -0.575584 -1.783914 16 8 0 5.193960 -0.971681 1.556492 17 8 0 -6.198270 -0.807978 0.210543 18 7 0 -6.176897 3.732584 -0.326760 19 7 0 -4.182773 0.265086 0.360235 20 7 0 -6.209180 1.465248 -0.031215 21 6 0 -0.574436 -1.178291 -0.815167 22 6 0 -3.564771 -1.035568 0.709888 23 6 0 -1.381136 -1.816480 0.307613 24 6 0 -3.652135 -2.106051 -0.411055 25 6 0 -2.346269 -2.895733 -0.192117 26 6 0 -5.595555 0.271907 0.164522 27 6 0 -5.496676 2.581547 -0.078195 28 6 0 -3.463249 1.419225 0.321760 29 6 0 -4.075455 2.612233 0.088183 30 1 0 4.578824 0.610701 2.259363 31 1 0 2.018233 2.499230 -1.149917 32 1 0 6.970590 -0.929765 -1.351612 33 1 0 3.675245 -1.377396 -1.201847 34 1 0 -5.508342 -2.411312 -0.080817 35 1 0 -3.462012 -4.126535 0.748947 36 1 0 -7.185904 3.679973 -0.303325 37 1 0 -5.747090 4.629094 -0.159028 38 1 0 0.109113 -1.904322 -1.263699 39 1 0 -1.221777 -0.763839 -1.594606 40 1 0 -4.071040 -1.403299 1.609734 41 1 0 -0.699478 -2.231488 1.055962 42 1 0 -3.637921 -1.600178 -1.389447 43 1 0 -1.997381 -3.372719 -1.121594 44 1 0 -2.398615 1.313159 0.487958 45 1 0 -3.505375 3.532148 0.043010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2683219 0.0591299 0.0515825 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3743.2477898543 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31147246 A.U. after 12 cycles Convg = 0.5003D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008005528 RMS 0.001563041 Step number 58 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.04D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00279 0.00436 0.00534 0.00654 0.00904 Eigenvalues --- 0.01128 0.01212 0.01372 0.01821 0.02285 Eigenvalues --- 0.02415 0.02541 0.02604 0.02644 0.02850 Eigenvalues --- 0.02906 0.03158 0.03260 0.03499 0.03790 Eigenvalues --- 0.04019 0.04165 0.04427 0.04890 0.05128 Eigenvalues --- 0.05344 0.05442 0.05617 0.05934 0.06090 Eigenvalues --- 0.06313 0.06378 0.06489 0.06818 0.07329 Eigenvalues --- 0.07725 0.07818 0.09100 0.11841 0.12059 Eigenvalues --- 0.12511 0.13766 0.13961 0.14463 0.14514 Eigenvalues --- 0.14969 0.15498 0.15711 0.15925 0.15992 Eigenvalues --- 0.15998 0.16060 0.16086 0.16210 0.16710 Eigenvalues --- 0.17071 0.17240 0.17511 0.18549 0.18618 Eigenvalues --- 0.18936 0.19596 0.19652 0.20209 0.20527 Eigenvalues --- 0.22237 0.22499 0.22574 0.22908 0.23307 Eigenvalues --- 0.24237 0.24779 0.24871 0.24956 0.25070 Eigenvalues --- 0.26219 0.27355 0.28502 0.29844 0.29972 Eigenvalues --- 0.32325 0.33663 0.33961 0.34116 0.34318 Eigenvalues --- 0.34340 0.34562 0.34979 0.37869 0.39470 Eigenvalues --- 0.39926 0.42074 0.42852 0.45087 0.47610 Eigenvalues --- 0.48476 0.49273 0.50231 0.51533 0.52707 Eigenvalues --- 0.53117 0.55528 0.56606 0.57849 0.60621 Eigenvalues --- 0.61067 0.61746 0.65477 0.67613 0.69796 Eigenvalues --- 0.72416 0.76987 0.77443 0.77827 0.80516 Eigenvalues --- 0.86655 0.87305 0.91781 0.92787 0.96949 Eigenvalues --- 0.97670 0.99669 0.99911 1.00855 1.02597 Eigenvalues --- 1.09423 1.21932 2.73551 5.902571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.58300 -0.06870 -0.71895 0.42906 -0.16503 DIIS coeff's: -0.18600 0.09828 0.03092 0.10141 -0.12573 DIIS coeff's: -0.06406 0.09107 -0.00526 Cosine: 0.481 > 0.000 Length: 1.373 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02871090 RMS(Int)= 0.00019569 Iteration 2 RMS(Cart)= 0.00110816 RMS(Int)= 0.00003372 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11390 -0.00400 -0.00343 -0.00287 -0.00630 3.10760 R2 3.07401 -0.00232 0.00030 -0.00030 0.00000 3.07401 R3 2.96996 0.00065 -0.00139 0.00135 -0.00004 2.96992 R4 2.79167 0.00036 0.00057 0.00006 0.00063 2.79230 R5 3.08185 0.00175 0.00810 0.00210 0.01020 3.09205 R6 2.99685 -0.00042 0.00008 -0.00088 -0.00080 2.99605 R7 3.00630 -0.00257 -0.00305 -0.00123 -0.00428 3.00202 R8 2.81952 0.00070 -0.00043 -0.00084 -0.00128 2.81825 R9 3.13833 -0.00434 -0.00661 -0.00210 -0.00871 3.12962 R10 3.00451 0.00100 0.00037 0.00137 0.00175 3.00626 R11 2.97937 0.00402 0.00334 0.00176 0.00510 2.98447 R12 2.80595 -0.00092 -0.00120 -0.00033 -0.00152 2.80443 R13 2.74684 0.00010 -0.00064 -0.00031 -0.00095 2.74588 R14 1.89099 -0.00100 -0.00135 -0.00098 -0.00233 1.88866 R15 1.87362 0.00063 0.00238 -0.00010 0.00227 1.87589 R16 1.83790 0.00000 -0.00047 0.00005 -0.00042 1.83748 R17 1.89453 0.00063 -0.00308 -0.00044 -0.00352 1.89101 R18 2.64841 -0.00033 0.00025 0.00044 0.00069 2.64910 R19 1.86318 0.00074 -0.00015 0.00070 0.00055 1.86373 R20 2.66369 0.00029 0.00017 0.00091 0.00109 2.66478 R21 1.84622 0.00041 0.00040 0.00038 0.00078 1.84700 R22 2.66628 -0.00016 -0.00033 0.00006 -0.00030 2.66599 R23 2.71970 0.00040 0.00064 0.00013 0.00077 2.72046 R24 2.33863 0.00113 -0.00025 0.00012 -0.00013 2.33850 R25 2.56987 -0.00012 -0.00028 -0.00033 -0.00061 2.56926 R26 1.90985 0.00003 -0.00008 -0.00019 -0.00028 1.90957 R27 1.90534 0.00003 -0.00010 -0.00017 -0.00027 1.90507 R28 2.80029 0.00018 0.00007 0.00003 0.00011 2.80040 R29 2.69530 -0.00032 0.00015 -0.00033 -0.00018 2.69512 R30 2.57116 -0.00003 0.00025 -0.00023 0.00002 2.57118 R31 2.56259 -0.00016 0.00031 -0.00036 -0.00006 2.56254 R32 2.50415 0.00026 0.00004 -0.00001 0.00003 2.50418 R33 2.87753 -0.00000 -0.00077 0.00024 -0.00054 2.87699 R34 2.06624 -0.00001 0.00014 -0.00016 -0.00003 2.06621 R35 2.06867 -0.00004 -0.00010 0.00008 -0.00002 2.06864 R36 2.93369 0.00009 -0.00109 0.00039 -0.00072 2.93298 R37 2.07118 0.00003 -0.00002 -0.00015 -0.00017 2.07101 R38 2.89443 0.00004 0.00047 -0.00017 0.00032 2.89475 R39 2.06743 -0.00011 0.00011 -0.00019 -0.00008 2.06735 R40 2.91338 -0.00003 -0.00138 0.00098 -0.00039 2.91299 R41 2.08158 0.00011 -0.00009 0.00028 0.00019 2.08177 R42 2.08142 0.00006 0.00004 0.00017 0.00021 2.08163 R43 2.70468 0.00007 0.00020 0.00003 0.00023 2.70492 R44 2.57213 -0.00006 -0.00013 -0.00011 -0.00024 2.57189 R45 2.04608 -0.00023 -0.00017 -0.00008 -0.00025 2.04583 R46 2.04691 0.00001 0.00006 -0.00025 -0.00019 2.04672 A1 1.79572 -0.00781 -0.00280 0.00174 -0.00106 1.79466 A2 1.79975 -0.00082 0.00500 0.00260 0.00757 1.80732 A3 1.94298 0.00456 0.00165 -0.00163 -0.00000 1.94298 A4 1.85426 0.00520 0.00091 -0.00241 -0.00150 1.85277 A5 1.95733 -0.00131 -0.00209 -0.00014 -0.00217 1.95517 A6 2.08590 -0.00090 -0.00234 0.00025 -0.00213 2.08377 A7 1.77432 0.00212 0.00371 0.00105 0.00477 1.77909 A8 1.82987 0.00118 -0.00267 -0.00070 -0.00336 1.82651 A9 1.92991 -0.00386 -0.00255 -0.00021 -0.00276 1.92714 A10 1.82363 -0.00040 -0.00333 -0.00038 -0.00371 1.81992 A11 2.01339 0.00030 0.00155 -0.00120 0.00037 2.01377 A12 2.06252 0.00102 0.00305 0.00143 0.00450 2.06702 A13 1.82354 0.00123 0.00210 -0.00261 -0.00038 1.82316 A14 1.82010 -0.00621 -0.00195 -0.00177 -0.00379 1.81631 A15 1.89095 0.00186 0.00353 0.00013 0.00350 1.89444 A16 1.80407 0.00201 0.00467 0.00231 0.00703 1.81110 A17 1.98267 -0.00036 -0.00169 0.00140 -0.00030 1.98237 A18 2.11589 0.00105 -0.00561 -0.00014 -0.00581 2.11009 A19 2.14967 0.00024 0.00564 -0.00136 0.00429 2.15396 A20 2.14943 -0.00529 0.00839 0.00260 0.01099 2.16042 A21 2.12951 -0.00058 0.00361 -0.00237 0.00124 2.13074 A22 1.91054 0.00009 0.00579 0.00062 0.00641 1.91695 A23 1.96230 0.00013 0.00094 0.00313 0.00407 1.96636 A24 1.97414 0.00005 -0.00120 0.00094 -0.00026 1.97388 A25 2.03458 0.00046 -0.00791 0.00141 -0.00650 2.02808 A26 1.83118 -0.00077 -0.00093 0.00109 0.00016 1.83135 A27 1.82927 -0.00005 -0.00119 0.00052 -0.00067 1.82860 A28 1.94324 0.00004 0.00001 -0.00079 -0.00088 1.94237 A29 2.03877 0.00008 0.00042 0.00047 0.00087 2.03964 A30 2.10477 -0.00006 0.00024 0.00047 0.00070 2.10547 A31 2.05785 -0.00001 0.00043 0.00033 0.00074 2.05859 A32 2.03719 -0.00008 0.00014 0.00099 0.00119 2.03839 A33 2.13018 0.00008 -0.00100 -0.00034 -0.00128 2.12889 A34 2.11283 -0.00001 0.00038 -0.00043 -0.00001 2.11282 A35 2.09801 0.00002 0.00019 -0.00004 0.00015 2.09816 A36 1.88105 0.00121 0.00173 0.00226 0.00399 1.88504 A37 1.91542 -0.00050 0.00028 0.00070 0.00095 1.91638 A38 1.87581 -0.00023 -0.00182 -0.00106 -0.00285 1.87295 A39 1.93411 -0.00035 0.00028 -0.00098 -0.00071 1.93339 A40 1.95024 -0.00026 -0.00010 -0.00040 -0.00048 1.94976 A41 1.90604 0.00013 -0.00041 -0.00046 -0.00088 1.90516 A42 1.89574 0.00016 -0.00032 0.00030 0.00001 1.89575 A43 1.86269 -0.00006 -0.00025 -0.00017 -0.00048 1.86221 A44 1.92714 -0.00008 0.00093 -0.00031 0.00062 1.92776 A45 1.99477 -0.00026 -0.00031 -0.00005 -0.00031 1.99447 A46 1.87085 -0.00018 -0.00026 -0.00043 -0.00071 1.87014 A47 1.91290 0.00042 0.00027 0.00065 0.00091 1.91380 A48 1.92710 0.00022 -0.00067 -0.00007 -0.00076 1.92635 A49 1.85249 -0.00011 0.00023 0.00001 0.00024 1.85273 A50 1.87412 -0.00000 0.00013 -0.00056 -0.00041 1.87371 A51 1.96987 -0.00041 -0.00023 -0.00089 -0.00114 1.96873 A52 1.91056 0.00022 0.00149 0.00045 0.00194 1.91250 A53 1.92676 0.00010 -0.00101 0.00106 0.00008 1.92683 A54 1.99924 0.00004 -0.00063 -0.00026 -0.00088 1.99836 A55 1.89778 0.00008 -0.00016 0.00114 0.00100 1.89879 A56 1.95401 -0.00019 -0.00009 -0.00096 -0.00106 1.95295 A57 1.77521 0.00004 0.00072 -0.00074 -0.00008 1.77513 A58 1.90068 0.00011 0.00033 0.00066 0.00102 1.90171 A59 1.92884 -0.00006 -0.00012 0.00023 0.00012 1.92896 A60 1.89550 0.00017 0.00032 0.00060 0.00094 1.89643 A61 1.91487 -0.00003 -0.00032 0.00114 0.00082 1.91569 A62 1.94376 -0.00007 -0.00054 0.00074 0.00021 1.94397 A63 1.79173 0.00000 0.00033 -0.00187 -0.00157 1.79016 A64 1.96154 -0.00007 0.00045 -0.00120 -0.00075 1.96079 A65 1.95011 0.00001 -0.00017 0.00045 0.00030 1.95041 A66 2.06364 -0.00006 0.00010 -0.00034 -0.00024 2.06340 A67 2.15661 -0.00005 0.00030 -0.00006 0.00024 2.15685 A68 2.06262 0.00013 -0.00036 0.00046 0.00009 2.06271 A69 2.03817 0.00012 -0.00002 0.00045 0.00042 2.03860 A70 2.09415 0.00008 0.00002 -0.00014 -0.00012 2.09403 A71 2.15059 -0.00020 0.00000 -0.00030 -0.00028 2.15031 A72 2.10655 0.00003 -0.00021 0.00022 0.00000 2.10655 A73 2.01812 0.00014 0.00018 -0.00039 -0.00021 2.01791 A74 2.15852 -0.00017 0.00003 0.00017 0.00020 2.15872 A75 2.03509 0.00004 0.00009 0.00006 0.00016 2.03524 A76 2.13646 -0.00001 -0.00016 -0.00032 -0.00048 2.13598 A77 2.11159 -0.00003 0.00006 0.00025 0.00031 2.11190 D1 -1.29006 0.00801 -0.00299 0.00571 0.00279 -1.28728 D2 3.06697 0.00527 -0.00466 0.00687 0.00225 3.06922 D3 0.80950 0.00412 -0.00603 0.00576 -0.00039 0.80910 D4 -0.97428 0.00590 -0.02171 -0.00512 -0.02679 -1.00107 D5 0.91083 0.00378 -0.01701 -0.00242 -0.01942 0.89141 D6 -3.06393 0.00582 -0.02089 -0.00415 -0.02508 -3.08901 D7 1.20784 -0.00346 0.01585 0.00929 0.02517 1.23301 D8 -0.67439 0.00364 0.01676 0.00721 0.02396 -0.65043 D9 -2.90897 0.00130 0.02064 0.00949 0.03013 -2.87885 D10 -2.71962 0.00037 0.01770 0.00061 0.01830 -2.70133 D11 -0.82422 0.00105 0.01453 0.00035 0.01492 -0.80930 D12 1.41687 0.00068 0.01494 0.00151 0.01644 1.43331 D13 -2.37450 0.00198 0.02705 0.01815 0.04519 -2.32931 D14 2.00847 0.00010 0.02963 0.01866 0.04832 2.05679 D15 -0.28595 -0.00116 0.02722 0.01798 0.04518 -0.24077 D16 0.51301 -0.00253 -0.01206 -0.01447 -0.02650 0.48652 D17 2.37223 0.00006 -0.01007 -0.01370 -0.02376 2.34847 D18 -1.64542 0.00091 -0.00849 -0.01458 -0.02311 -1.66853 D19 -2.63143 0.00150 -0.00450 0.00089 -0.00363 -2.63506 D20 1.76353 0.00108 -0.00971 -0.00008 -0.00981 1.75371 D21 -0.51235 0.00269 -0.00362 0.00116 -0.00242 -0.51477 D22 -1.29807 0.00244 -0.02319 -0.01480 -0.03802 -1.33608 D23 0.60193 -0.00318 -0.02300 -0.01679 -0.03977 0.56215 D24 2.92784 -0.00040 -0.02783 -0.01404 -0.04186 2.88598 D25 -0.62875 0.00199 0.04418 0.00659 0.05050 -0.57824 D26 -2.53131 0.00205 0.04042 0.00921 0.04975 -2.48156 D27 1.50558 -0.00022 0.04275 0.00511 0.04799 1.55357 D28 2.64384 -0.00000 -0.02275 -0.02156 -0.04429 2.59955 D29 0.53602 -0.00002 -0.02427 -0.02216 -0.04643 0.48959 D30 -1.53483 0.00024 -0.02286 -0.02138 -0.04424 -1.57908 D31 0.78796 0.00059 0.00153 0.00084 0.00240 0.79036 D32 2.76000 0.00072 0.00196 0.00051 0.00244 2.76244 D33 -1.38704 0.00057 0.00163 0.00095 0.00259 -1.38444 D34 2.53197 -0.00007 0.00092 -0.00037 0.00056 2.53253 D35 0.58621 -0.00015 0.00055 0.00095 0.00151 0.58771 D36 -1.58210 -0.00009 0.00137 -0.00097 0.00040 -1.58170 D37 -2.33989 0.00007 -0.00445 0.00177 -0.00264 -2.34254 D38 -0.18133 -0.00019 -0.00516 0.00178 -0.00330 -0.18463 D39 1.89653 0.00024 -0.00447 0.00229 -0.00215 1.89438 D40 1.94051 -0.00031 0.00534 -0.00632 -0.00096 1.93955 D41 -0.19993 0.00013 0.00586 -0.00521 0.00072 -0.19921 D42 -2.26083 0.00008 0.00685 -0.00616 0.00071 -2.26012 D43 0.17414 -0.00008 -0.00094 -0.00073 -0.00167 0.17247 D44 -2.99167 0.00013 -0.00059 -0.00009 -0.00069 -2.99236 D45 2.88354 -0.00004 0.00183 0.00250 0.00433 2.88787 D46 -0.28227 0.00017 0.00217 0.00314 0.00531 -0.27696 D47 -3.06112 0.00072 0.00072 0.00415 0.00485 -3.05627 D48 1.14466 0.00085 0.00146 0.00418 0.00564 1.15031 D49 -0.97874 0.00061 0.00149 0.00370 0.00520 -0.97355 D50 -0.00164 0.00058 -0.00369 0.00718 0.00349 0.00185 D51 -2.07903 0.00071 -0.00295 0.00722 0.00428 -2.07475 D52 2.08074 0.00047 -0.00292 0.00674 0.00383 2.08458 D53 -0.08097 -0.00033 -0.00055 0.00004 -0.00049 -0.08146 D54 3.03457 0.00066 0.00101 0.00282 0.00386 3.03843 D55 -3.14133 -0.00020 0.00390 -0.00296 0.00093 -3.14040 D56 -0.02579 0.00079 0.00545 -0.00018 0.00528 -0.02051 D57 -3.06165 -0.00032 0.00210 -0.00390 -0.00177 -3.06341 D58 0.07889 -0.00019 0.00172 -0.00435 -0.00260 0.07629 D59 -0.00567 -0.00047 -0.00245 -0.00067 -0.00313 -0.00880 D60 3.13487 -0.00034 -0.00283 -0.00112 -0.00397 3.13090 D61 -3.13336 0.00046 -0.00330 0.00349 0.00020 -3.13316 D62 0.03577 -0.00059 -0.00495 0.00056 -0.00439 0.03139 D63 3.10053 0.00032 0.00199 0.00056 0.00256 3.10308 D64 -0.01599 0.00010 0.00164 -0.00011 0.00153 -0.01446 D65 0.95942 0.00040 -0.00199 -0.00090 -0.00290 0.95652 D66 3.02957 0.00013 -0.00234 -0.00151 -0.00386 3.02571 D67 -1.10021 0.00014 -0.00268 -0.00044 -0.00313 -1.10334 D68 3.05548 0.00033 -0.00045 0.00080 0.00035 3.05583 D69 -1.15754 0.00007 -0.00080 0.00018 -0.00061 -1.15816 D70 0.99586 0.00007 -0.00114 0.00126 0.00012 0.99597 D71 -1.09768 0.00007 -0.00085 -0.00077 -0.00162 -1.09930 D72 0.97248 -0.00019 -0.00120 -0.00139 -0.00258 0.96990 D73 3.12588 -0.00019 -0.00155 -0.00031 -0.00185 3.12403 D74 2.52216 0.00034 0.00246 0.00299 0.00543 2.52759 D75 0.47865 0.00020 0.00250 0.00221 0.00470 0.48335 D76 -1.55809 0.00021 0.00215 0.00205 0.00419 -1.55391 D77 -1.66506 0.00034 0.00171 0.00323 0.00493 -1.66013 D78 2.57462 0.00020 0.00175 0.00244 0.00419 2.57881 D79 0.53787 0.00020 0.00140 0.00228 0.00368 0.54155 D80 0.43507 0.00024 0.00135 0.00311 0.00447 0.43954 D81 -1.60844 0.00010 0.00139 0.00232 0.00373 -1.60470 D82 2.63800 0.00011 0.00104 0.00216 0.00322 2.64123 D83 -1.53369 -0.00005 -0.00407 0.00551 0.00142 -1.53227 D84 0.49315 -0.00002 -0.00414 0.00614 0.00198 0.49512 D85 2.59097 -0.00004 -0.00393 0.00494 0.00100 2.59197 D86 2.63637 -0.00001 -0.00325 0.00612 0.00288 2.63925 D87 -1.61998 0.00003 -0.00331 0.00675 0.00343 -1.61655 D88 0.47784 0.00000 -0.00310 0.00555 0.00245 0.48030 D89 0.49197 -0.00007 -0.00427 0.00539 0.00111 0.49308 D90 2.51881 -0.00003 -0.00434 0.00602 0.00167 2.52047 D91 -1.66656 -0.00006 -0.00413 0.00482 0.00069 -1.66587 D92 -0.67850 -0.00006 0.00178 -0.00437 -0.00259 -0.68109 D93 -2.69137 -0.00025 0.00139 -0.00458 -0.00321 -2.69458 D94 1.48610 -0.00017 0.00075 -0.00227 -0.00153 1.48458 D95 1.43720 0.00004 0.00136 -0.00454 -0.00319 1.43401 D96 -0.57567 -0.00015 0.00097 -0.00475 -0.00381 -0.57948 D97 -2.68138 -0.00006 0.00033 -0.00244 -0.00213 -2.68351 D98 -2.82982 0.00016 0.00207 -0.00407 -0.00202 -2.83183 D99 1.44050 -0.00003 0.00168 -0.00429 -0.00264 1.43786 D100 -0.66521 0.00006 0.00103 -0.00198 -0.00095 -0.66616 D101 -3.13118 0.00001 0.00106 -0.00141 -0.00036 -3.13154 D102 0.02108 -0.00012 0.00139 -0.00067 0.00072 0.02181 D103 -0.01543 0.00024 0.00142 -0.00071 0.00071 -0.01473 D104 3.13683 0.00011 0.00175 0.00003 0.00179 3.13862 D105 0.02534 -0.00004 -0.00091 0.00107 0.00016 0.02551 D106 -3.12676 0.00009 -0.00125 0.00034 -0.00091 -3.12766 D107 -3.11511 -0.00018 -0.00050 0.00156 0.00107 -3.11404 D108 0.01597 -0.00006 -0.00083 0.00083 -0.00000 0.01597 Item Value Threshold Converged? Maximum Force 0.008006 0.002500 NO RMS Force 0.001563 0.001667 YES Maximum Displacement 0.100117 0.010000 NO RMS Displacement 0.028344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888771 0.000000 3 P 2.895665 4.115723 0.000000 4 O 1.644471 1.636245 3.250880 0.000000 5 O 1.626696 3.408463 1.656125 2.556980 0.000000 6 O 4.046944 1.585441 5.288064 2.502766 4.804474 7 O 1.571614 4.105173 3.236020 2.526950 2.557113 8 O 3.162250 1.588599 5.086012 2.552617 3.919832 9 O 4.073375 5.494141 1.590845 4.743109 2.566950 10 O 3.687614 3.686388 1.579313 3.428578 2.551163 11 O 9.687389 7.177003 10.355071 8.066442 10.332200 12 O 8.288176 6.122683 8.490722 6.656438 8.783187 13 O 6.437793 4.356032 7.628500 4.884606 7.369180 14 O 1.477620 3.266339 4.142119 2.579708 2.575288 15 O 3.562030 1.491352 3.701898 2.569820 3.369962 16 O 3.113323 4.618298 1.484038 3.367288 2.551154 17 O 10.273070 7.949424 11.592825 8.788470 11.233102 18 N 10.271115 8.482892 12.460582 9.272488 11.516233 19 N 8.085260 5.898532 9.645390 6.672109 9.136768 20 N 10.034347 7.920489 11.836778 8.759804 11.165642 21 C 5.333445 2.659367 6.053403 3.749148 5.838751 22 C 7.789765 5.560148 8.974795 6.245671 8.709010 23 C 6.160244 3.857786 6.839637 4.520845 6.800659 24 C 8.342701 5.807369 9.142082 6.736327 9.017480 25 C 7.601621 5.150714 8.004907 5.959302 8.101938 26 C 9.490360 7.259338 11.048815 8.090265 10.537912 27 C 9.389356 7.466234 11.426039 8.261433 10.596592 28 C 7.273062 5.291725 9.148715 6.015208 8.438781 29 C 7.974869 6.165961 10.088270 6.894869 9.211672 30 H 2.129481 4.364847 2.685687 2.777648 2.563682 31 H 2.601886 2.173562 4.847555 2.543522 3.459261 32 H 4.510529 5.592192 2.165593 5.108507 2.897675 33 H 3.435991 2.785323 2.211589 2.856144 2.616344 34 H 10.121537 7.656105 11.010109 8.532076 10.880597 35 H 9.188557 6.943056 9.453569 7.550798 9.714179 36 H 11.241764 9.398738 13.384241 10.202997 12.479211 37 H 10.079141 8.513184 12.425542 9.219205 11.379385 38 H 5.371255 2.743846 5.567219 3.841083 5.568869 39 H 5.949431 3.128756 6.844361 4.463350 6.470131 40 H 8.446075 6.414354 9.588591 6.914103 9.410035 41 H 5.859443 3.942783 6.306104 4.240258 6.456236 42 H 8.304290 5.606469 9.183032 6.749629 8.934243 43 H 7.773782 5.187051 7.901800 6.160559 8.071719 44 H 6.205787 4.309117 8.098395 4.943475 7.384941 45 H 7.608441 6.064809 9.927997 6.716823 8.904788 6 7 8 9 10 6 O 0.000000 7 O 4.920762 0.000000 8 O 2.505843 4.535908 0.000000 9 O 6.780085 4.346372 6.288360 0.000000 10 O 4.779016 4.393348 4.870898 2.494179 0.000000 11 O 5.713569 10.259227 7.851996 11.813604 9.441266 12 O 4.772701 8.639459 7.235570 9.937018 7.636293 13 O 2.774072 6.884377 5.015462 9.189560 7.110675 14 O 4.448110 2.633001 2.765374 5.080527 4.805832 15 O 2.600899 4.820753 2.646455 4.893155 2.773319 16 O 5.478823 2.730595 5.685767 2.573343 2.665289 17 O 6.440952 10.820498 8.169049 13.115757 10.905932 18 N 7.409090 10.940515 7.839092 13.893826 12.113805 19 N 4.420735 8.663382 6.017108 11.175309 9.107075 20 N 6.577222 10.653783 7.697907 13.337962 11.320135 21 C 1.453059 6.193334 3.634983 7.496625 5.215243 22 C 3.985256 8.276595 6.068955 10.519294 8.357771 23 C 2.407649 6.707370 4.868472 8.352759 6.106969 24 C 4.338513 8.980293 6.452521 10.614196 8.277052 25 C 3.789550 8.178871 6.132973 9.450453 7.079646 26 C 5.804010 10.074845 7.297367 12.570388 10.458406 27 C 6.269747 10.039114 7.015863 12.896809 11.026381 28 C 3.979179 7.897033 5.125382 10.654978 8.757437 29 C 5.042953 8.634182 5.676390 11.550688 9.768770 30 H 5.145444 0.999437 5.082381 3.811065 3.924936 31 H 3.279338 4.005492 0.992680 5.945040 4.915882 32 H 6.952340 5.047184 6.318715 0.972353 2.518920 33 H 3.879511 4.375737 4.027875 3.338305 1.000681 34 H 6.150945 10.677030 8.179502 12.497562 10.167327 35 H 5.542989 9.557871 7.962281 10.895134 8.570013 36 H 8.267544 11.888302 8.806047 14.831505 12.999685 37 H 7.564346 10.730381 7.724078 13.826421 12.185079 38 H 2.093622 6.275628 3.960187 6.922687 4.516550 39 H 2.063101 6.949648 3.690038 8.225677 5.956285 40 H 4.829237 8.762332 6.989040 11.153631 9.037642 41 H 2.674964 6.200665 5.164394 7.833653 5.673234 42 H 4.260421 9.113839 6.070008 10.605603 8.254582 43 H 4.047722 8.482198 6.214657 9.253035 6.800244 44 H 3.019856 6.823970 4.219633 9.609528 7.772217 45 H 5.162871 8.289192 5.334849 11.339974 9.728719 11 12 13 14 15 11 O 0.000000 12 O 2.624130 0.000000 13 O 3.565954 3.039023 0.000000 14 O 10.117059 9.054597 6.857816 0.000000 15 O 7.501943 6.312769 5.200959 4.108617 0.000000 16 O 10.321536 8.271743 7.455360 4.545750 4.535425 17 O 2.673117 4.801616 4.076710 10.396099 8.663484 18 N 6.867708 8.487066 6.190819 9.763249 9.574241 19 N 3.358776 4.453076 2.349743 8.141924 6.814079 20 N 4.693681 6.516194 4.730934 9.842902 8.865617 21 C 4.563714 3.696152 2.432320 5.809390 3.014621 22 C 2.485648 2.994097 1.410779 8.111560 6.313496 23 C 3.603799 2.391046 1.439608 6.770018 4.331512 24 C 1.401844 2.415480 2.378528 8.729974 6.213735 25 C 2.394495 1.410139 2.376139 8.213087 5.348569 26 C 3.399365 5.174767 3.664892 9.486633 8.112381 27 C 5.619859 7.134875 4.860330 9.038851 8.531576 28 C 4.622274 5.368434 2.659155 7.146815 6.395467 29 C 5.645446 6.678933 4.017024 7.616003 7.321481 30 H 10.292774 8.467368 7.044687 3.439027 4.849353 31 H 8.769417 8.051172 5.774755 1.867201 3.159445 32 H 11.923807 10.151192 9.457308 5.357505 4.793403 33 H 8.622765 6.978307 6.295246 4.430524 1.781042 34 H 0.986242 3.433217 3.821541 10.452230 8.117130 35 H 2.005440 0.977391 3.542204 9.893295 7.144884 36 H 7.099815 8.920522 6.845327 10.762557 10.453695 37 H 7.679070 9.116302 6.607408 9.457422 9.678963 38 H 5.054897 3.890967 3.380900 5.994129 2.533432 39 H 4.349229 4.133834 2.739832 6.192960 3.463614 40 H 2.563059 2.984916 2.066853 8.843920 7.188850 41 H 4.324276 2.452082 2.051563 6.674834 4.373713 42 H 2.080997 3.348880 2.867859 8.549539 5.956103 43 H 2.887954 2.081951 3.298576 8.395264 5.087209 44 H 4.951021 5.168770 2.201005 6.142600 5.495719 45 H 6.637048 7.480924 4.644061 7.077496 7.304220 16 17 18 19 20 16 O 0.000000 17 O 11.518251 0.000000 18 N 12.535618 4.572419 0.000000 19 N 9.592883 2.287950 4.058407 0.000000 20 N 11.836614 2.286130 2.286781 2.387417 0.000000 21 C 6.292937 5.731397 7.465216 4.060398 6.273819 22 C 8.840213 2.691229 5.534820 1.481909 3.715120 23 C 6.776201 4.925275 7.361541 3.491499 5.848802 24 C 9.162799 2.931349 6.361087 2.548741 4.410355 25 C 7.992679 4.403891 7.657321 3.697766 5.829860 26 C 11.007540 1.237481 3.543380 1.426195 1.356036 27 C 11.463809 3.473482 1.359594 2.699136 1.325155 28 C 9.140498 3.528658 3.624077 1.360611 2.768842 29 C 10.130765 4.027117 2.417066 2.365200 2.425350 30 H 1.841179 11.074124 11.561684 8.999194 11.103184 31 H 5.446438 9.008918 8.400311 6.804123 8.428670 32 H 3.404109 13.275524 14.033604 11.367464 13.491272 33 H 3.183502 10.016874 11.175157 8.206958 10.386870 34 H 10.951214 1.769071 6.178269 3.014114 3.934229 35 H 9.248174 4.333434 8.382182 4.465389 6.277209 36 H 13.438512 4.624979 1.010502 4.596271 2.436582 37 H 12.503280 5.468687 1.008122 4.664957 3.200418 38 H 5.929551 6.572712 8.494438 5.075970 7.266786 39 H 7.214471 5.296918 6.810695 3.694845 5.683507 40 H 9.305579 2.612000 5.879616 2.086858 3.936275 41 H 6.062653 5.743649 8.213902 4.341689 6.723526 42 H 9.369614 3.134027 6.002197 2.616243 4.230248 43 H 8.053216 5.105974 8.283833 4.497007 6.510332 44 H 8.077654 4.359917 4.559549 2.072931 3.848550 45 H 10.007425 5.110156 2.703730 3.351536 3.403843 21 22 23 24 25 21 C 0.000000 22 C 3.358077 0.000000 23 C 1.522438 2.353206 0.000000 24 C 3.234905 1.552065 2.397997 0.000000 25 C 2.543971 2.399172 1.531835 1.541489 0.000000 26 C 5.319446 2.476963 4.707713 3.128126 4.554689 27 C 6.237229 4.176134 6.036020 5.048018 6.320482 28 C 4.046635 2.486538 3.847111 3.602707 4.486002 29 C 5.236933 3.734902 5.187751 4.760898 5.779222 30 H 6.275475 8.454553 6.712121 9.063888 8.118075 31 H 4.523283 6.886549 5.682256 7.367639 7.014912 32 H 7.577965 10.739819 8.555328 10.724770 9.578857 33 H 4.298119 7.512564 5.304503 7.419479 6.298041 34 H 5.134019 2.509291 4.188726 1.910540 3.202300 35 H 4.413162 3.091564 3.141564 2.338884 1.909604 36 H 8.220400 6.032465 8.018388 6.781843 8.167239 37 H 7.802127 6.132580 7.798067 7.056227 8.257319 38 H 1.093394 4.258022 2.166615 3.857068 2.854953 39 H 1.094679 3.295184 2.179283 3.010491 2.785692 40 H 4.259300 1.095931 3.015859 2.180390 2.904725 41 H 2.151947 3.123188 1.093996 3.298560 2.170622 42 H 3.137476 2.175667 2.828976 1.101627 2.186401 43 H 2.631747 3.357711 2.200673 2.201827 1.101552 44 H 3.349803 2.629876 3.294112 3.746743 4.261984 45 H 5.612113 4.615746 5.759944 5.655138 6.534853 26 27 28 29 30 26 C 0.000000 27 C 2.324552 0.000000 28 C 2.426396 2.376202 0.000000 29 C 2.791614 1.431379 1.360985 0.000000 30 H 10.420177 10.586300 8.358399 9.206542 0.000000 31 H 8.093154 7.656563 5.823563 6.278607 4.665574 32 H 12.736342 13.054099 10.855975 11.729760 4.609391 33 H 9.546050 10.091949 7.850194 8.850860 4.078080 34 H 2.691705 4.986411 4.355017 5.219790 10.781585 35 H 4.921905 7.056769 5.560131 6.796654 9.414333 36 H 3.790571 2.027610 4.400202 3.311890 12.488664 37 H 4.372028 2.064373 3.968356 2.630808 11.417678 38 H 6.272837 7.276682 5.129271 6.302360 6.223896 39 H 4.829515 5.636895 3.669221 4.730095 7.130170 40 H 2.685200 4.557177 3.161573 4.294605 8.896086 41 H 5.571276 6.889009 4.636285 5.981599 6.080782 42 H 3.131190 4.761606 3.471978 4.482986 9.264541 43 H 5.285890 6.987107 5.215037 6.450365 8.376267 44 H 3.377447 3.395223 1.082604 2.158407 7.280930 45 H 3.874445 2.209634 2.131634 1.083078 8.954347 31 32 33 34 35 31 H 0.000000 32 H 6.019766 0.000000 33 H 4.210115 3.309854 0.000000 34 H 9.080565 12.626442 9.323021 0.000000 35 H 8.810210 11.088057 7.891868 2.800887 0.000000 36 H 9.390515 14.969375 12.056180 6.316907 8.712158 37 H 8.182574 13.980771 11.264561 7.038367 9.092629 38 H 4.803345 6.932013 3.626775 5.758701 4.662599 39 H 4.661987 8.219296 4.988688 4.826217 4.667850 40 H 7.754779 11.439004 8.250735 2.441076 2.916966 41 H 5.861721 8.127564 4.993756 4.947470 3.366339 42 H 7.027232 10.631554 7.338232 2.421436 3.316337 43 H 7.127721 9.280800 6.020102 3.786733 2.492772 44 H 4.892482 9.838346 6.886746 4.879786 5.546519 45 H 5.807186 11.520921 8.829201 6.266053 7.689169 36 37 38 39 40 36 H 0.000000 37 H 1.729830 0.000000 38 H 9.237295 8.840623 0.000000 39 H 7.549918 7.183682 1.783087 0.000000 40 H 6.262856 6.507829 5.094827 4.332649 0.000000 41 H 8.880678 8.602166 2.479080 3.074979 3.514112 42 H 6.456870 6.689303 3.753838 2.554056 3.038011 43 H 8.797422 8.889643 2.568947 2.759400 3.953155 44 H 5.398750 4.756224 4.437760 3.168084 3.380896 45 H 3.699057 2.502535 6.656264 5.133818 5.209439 41 42 43 44 45 41 H 0.000000 42 H 3.872232 0.000000 43 H 2.779528 2.430570 0.000000 44 H 3.969798 3.675245 4.969518 0.000000 45 H 6.488279 5.326316 7.162835 2.519506 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.775583 1.581712 0.579982 2 15 0 1.568582 0.415585 -0.874081 3 15 0 5.389431 -0.772097 0.090129 4 8 0 2.465250 0.592813 0.483076 5 8 0 4.903546 0.770552 -0.266103 6 8 0 0.166737 -0.032738 -0.284624 7 8 0 4.203260 1.479571 2.088832 8 8 0 1.321110 1.898040 -1.388603 9 8 0 6.897446 -0.839512 -0.412000 10 8 0 4.607344 -1.670088 -0.947262 11 8 0 -4.716358 -2.999261 -0.284393 12 8 0 -2.495593 -3.831151 0.839092 13 8 0 -2.189688 -0.809820 0.955893 14 8 0 3.491841 2.908560 -0.005104 15 8 0 2.213763 -0.559069 -1.800321 16 8 0 5.239760 -0.988659 1.550632 17 8 0 -6.202279 -0.839057 0.236293 18 7 0 -6.234096 3.698510 -0.326279 19 7 0 -4.197214 0.255998 0.359936 20 7 0 -6.239732 1.432417 -0.019431 21 6 0 -0.580721 -1.150075 -0.836210 22 6 0 -3.560141 -1.035735 0.708672 23 6 0 -1.370535 -1.792497 0.295738 24 6 0 -3.640530 -2.109238 -0.409377 25 6 0 -2.326326 -2.885268 -0.192968 26 6 0 -5.611919 0.247040 0.179481 27 6 0 -5.539839 2.556120 -0.078392 28 6 0 -3.490624 1.417686 0.310226 29 6 0 -4.117586 2.602755 0.076105 30 1 0 4.590871 0.576557 2.271035 31 1 0 2.045367 2.521819 -1.120712 32 1 0 6.974506 -0.924219 -1.377586 33 1 0 3.696425 -1.350010 -1.210207 34 1 0 -5.493885 -2.430077 -0.074262 35 1 0 -3.424649 -4.123921 0.758880 36 1 0 -7.242184 3.636058 -0.295091 37 1 0 -5.811541 4.600458 -0.170567 38 1 0 0.107976 -1.870366 -1.286085 39 1 0 -1.239552 -0.749401 -1.613206 40 1 0 -4.056199 -1.407118 1.612589 41 1 0 -0.679653 -2.195932 1.041894 42 1 0 -3.635137 -1.606332 -1.389499 43 1 0 -1.976542 -3.362794 -1.121966 44 1 0 -2.423852 1.323857 0.469051 45 1 0 -3.558372 3.528765 0.022782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2694801 0.0587885 0.0514169 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3740.1504266963 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31153703 A.U. after 11 cycles Convg = 0.6638D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009688104 RMS 0.001685596 Step number 59 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.56D+00 RLast= 1.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00434 0.00507 0.00603 0.00899 Eigenvalues --- 0.01064 0.01220 0.01420 0.01833 0.02279 Eigenvalues --- 0.02417 0.02542 0.02598 0.02643 0.02789 Eigenvalues --- 0.02902 0.02926 0.03249 0.03440 0.03781 Eigenvalues --- 0.03946 0.04147 0.04423 0.04853 0.05156 Eigenvalues --- 0.05351 0.05446 0.05652 0.05925 0.06031 Eigenvalues --- 0.06162 0.06365 0.06469 0.06817 0.07342 Eigenvalues --- 0.07692 0.07820 0.09157 0.11857 0.12046 Eigenvalues --- 0.12520 0.13793 0.14054 0.14468 0.14501 Eigenvalues --- 0.15075 0.15477 0.15654 0.15910 0.15995 Eigenvalues --- 0.15998 0.16059 0.16070 0.16225 0.16710 Eigenvalues --- 0.17038 0.17228 0.17464 0.18548 0.18761 Eigenvalues --- 0.18986 0.19573 0.19721 0.20206 0.20659 Eigenvalues --- 0.22425 0.22554 0.22653 0.23042 0.23275 Eigenvalues --- 0.24418 0.24680 0.24918 0.25026 0.25047 Eigenvalues --- 0.26291 0.27406 0.28564 0.29850 0.29956 Eigenvalues --- 0.32186 0.33754 0.33991 0.34242 0.34329 Eigenvalues --- 0.34366 0.34593 0.35938 0.38261 0.39519 Eigenvalues --- 0.40253 0.41893 0.42966 0.45143 0.47614 Eigenvalues --- 0.48475 0.49258 0.50210 0.51532 0.52692 Eigenvalues --- 0.53119 0.55373 0.56631 0.57375 0.60455 Eigenvalues --- 0.61066 0.61732 0.65388 0.67486 0.69986 Eigenvalues --- 0.72476 0.77040 0.77467 0.77852 0.80449 Eigenvalues --- 0.84198 0.87313 0.91620 0.92829 0.96929 Eigenvalues --- 0.98170 0.99460 0.99910 1.00979 1.03755 Eigenvalues --- 1.09191 1.22711 2.83988 5.893061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.019 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.77783 -0.06611 -0.67665 -0.18181 0.16897 DIIS coeff's: -0.02652 -0.01478 -0.07907 0.11109 0.09364 DIIS coeff's: -0.12399 -0.11741 0.13483 Cosine: 0.146 > 0.000 Length: 1.372 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.07141019 RMS(Int)= 0.00085118 Iteration 2 RMS(Cart)= 0.00459683 RMS(Int)= 0.00002669 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00002651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002651 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10760 -0.00440 -0.00645 -0.00361 -0.01006 3.09754 R2 3.07401 -0.00240 -0.00053 0.00041 -0.00012 3.07389 R3 2.96992 0.00044 -0.00255 0.00121 -0.00134 2.96858 R4 2.79230 0.00031 0.00101 0.00007 0.00108 2.79338 R5 3.09205 -0.00079 0.01295 0.00139 0.01434 3.10639 R6 2.99605 -0.00013 -0.00112 -0.00004 -0.00115 2.99489 R7 3.00202 -0.00147 -0.00610 -0.00011 -0.00620 2.99581 R8 2.81825 0.00096 -0.00168 -0.00091 -0.00259 2.81566 R9 3.12962 -0.00328 -0.01055 -0.00165 -0.01221 3.11742 R10 3.00626 0.00030 0.00077 0.00106 0.00183 3.00810 R11 2.98447 0.00355 0.00496 0.00120 0.00616 2.99063 R12 2.80443 -0.00007 -0.00159 0.00054 -0.00105 2.80337 R13 2.74588 0.00037 -0.00125 0.00074 -0.00051 2.74537 R14 1.88866 -0.00018 -0.00146 0.00013 -0.00133 1.88733 R15 1.87589 0.00008 0.00310 -0.00052 0.00257 1.87847 R16 1.83748 0.00021 -0.00058 0.00043 -0.00015 1.83733 R17 1.89101 0.00129 -0.00444 0.00005 -0.00439 1.88662 R18 2.64910 -0.00044 0.00058 -0.00095 -0.00037 2.64873 R19 1.86373 0.00062 0.00055 0.00018 0.00073 1.86446 R20 2.66478 -0.00018 0.00073 -0.00098 -0.00025 2.66453 R21 1.84700 0.00004 0.00063 -0.00019 0.00044 1.84744 R22 2.66599 0.00001 -0.00080 -0.00008 -0.00087 2.66511 R23 2.72046 0.00041 0.00130 0.00042 0.00172 2.72218 R24 2.33850 0.00131 -0.00014 0.00072 0.00059 2.33909 R25 2.56926 0.00002 -0.00063 0.00022 -0.00042 2.56884 R26 1.90957 0.00014 -0.00037 0.00036 -0.00001 1.90956 R27 1.90507 0.00012 -0.00036 0.00034 -0.00002 1.90505 R28 2.80040 0.00028 0.00091 0.00033 0.00124 2.80164 R29 2.69512 -0.00035 -0.00023 -0.00004 -0.00028 2.69484 R30 2.57118 0.00003 0.00007 0.00001 0.00007 2.57125 R31 2.56254 -0.00017 -0.00006 -0.00006 -0.00012 2.56242 R32 2.50418 0.00027 0.00014 0.00017 0.00032 2.50450 R33 2.87699 0.00012 -0.00092 0.00086 -0.00006 2.87693 R34 2.06621 -0.00002 0.00006 -0.00026 -0.00021 2.06601 R35 2.06864 -0.00007 -0.00005 -0.00021 -0.00026 2.06838 R36 2.93298 -0.00002 -0.00121 -0.00002 -0.00123 2.93175 R37 2.07101 0.00006 0.00001 -0.00008 -0.00008 2.07093 R38 2.89475 0.00008 0.00076 0.00014 0.00090 2.89565 R39 2.06735 -0.00007 -0.00029 0.00003 -0.00026 2.06709 R40 2.91299 -0.00015 -0.00152 0.00032 -0.00121 2.91179 R41 2.08177 0.00006 0.00025 -0.00005 0.00020 2.08198 R42 2.08163 -0.00004 -0.00003 0.00000 -0.00002 2.08161 R43 2.70492 0.00002 0.00003 0.00018 0.00022 2.70513 R44 2.57189 0.00005 -0.00021 0.00013 -0.00007 2.57181 R45 2.04583 -0.00016 -0.00069 0.00038 -0.00031 2.04552 R46 2.04672 0.00008 -0.00023 0.00032 0.00009 2.04681 A1 1.79466 -0.00969 -0.00506 0.00181 -0.00323 1.79143 A2 1.80732 -0.00123 0.01293 -0.00100 0.01192 1.81924 A3 1.94298 0.00527 -0.00096 -0.00106 -0.00205 1.94093 A4 1.85277 0.00591 -0.00301 0.00022 -0.00277 1.84999 A5 1.95517 -0.00099 -0.00089 0.00107 0.00017 1.95533 A6 2.08377 -0.00072 -0.00267 -0.00075 -0.00345 2.08032 A7 1.77909 0.00190 0.00610 0.00142 0.00753 1.78662 A8 1.82651 0.00151 -0.00439 -0.00199 -0.00636 1.82015 A9 1.92714 -0.00459 -0.00517 0.00212 -0.00305 1.92409 A10 1.81992 0.00008 -0.00434 0.00110 -0.00323 1.81669 A11 2.01377 0.00060 0.00107 0.00037 0.00144 2.01520 A12 2.06702 0.00090 0.00638 -0.00270 0.00368 2.07070 A13 1.82316 0.00141 0.00010 -0.00088 -0.00072 1.82244 A14 1.81631 -0.00514 0.00277 -0.00064 0.00207 1.81838 A15 1.89444 0.00127 0.00301 0.00214 0.00503 1.89948 A16 1.81110 0.00074 0.00834 -0.00218 0.00617 1.81727 A17 1.98237 -0.00000 -0.00109 0.00266 0.00157 1.98394 A18 2.11009 0.00136 -0.01140 -0.00138 -0.01283 2.09726 A19 2.15396 -0.00199 0.00321 -0.00134 0.00187 2.15583 A20 2.16042 -0.00732 0.01586 0.00124 0.01710 2.17751 A21 2.13074 -0.00024 0.00300 0.00174 0.00474 2.13548 A22 1.91695 -0.00030 0.00751 -0.00078 0.00673 1.92368 A23 1.96636 -0.00002 0.00333 0.00014 0.00347 1.96984 A24 1.97388 0.00003 -0.00002 -0.00055 -0.00058 1.97330 A25 2.02808 0.00177 -0.00978 -0.00044 -0.01022 2.01787 A26 1.83135 -0.00062 -0.00043 -0.00202 -0.00245 1.82890 A27 1.82860 0.00001 -0.00009 -0.00104 -0.00113 1.82747 A28 1.94237 0.00006 -0.00088 0.00040 -0.00037 1.94200 A29 2.03964 0.00008 0.00061 0.00046 0.00108 2.04072 A30 2.10547 -0.00006 0.00012 0.00024 0.00036 2.10583 A31 2.05859 -0.00001 0.00040 0.00021 0.00062 2.05921 A32 2.03839 -0.00046 0.00113 -0.00161 -0.00041 2.03798 A33 2.12889 0.00046 -0.00187 0.00174 -0.00007 2.12882 A34 2.11282 -0.00000 0.00013 0.00004 0.00019 2.11302 A35 2.09816 -0.00000 0.00039 -0.00036 0.00003 2.09820 A36 1.88504 0.00076 0.00497 0.00098 0.00595 1.89099 A37 1.91638 -0.00040 0.00089 0.00073 0.00159 1.91797 A38 1.87295 -0.00007 -0.00422 -0.00101 -0.00520 1.86775 A39 1.93339 -0.00019 -0.00088 0.00023 -0.00067 1.93272 A40 1.94976 -0.00018 0.00045 -0.00062 -0.00014 1.94963 A41 1.90516 0.00009 -0.00125 -0.00032 -0.00157 1.90359 A42 1.89575 0.00029 0.00039 0.00087 0.00125 1.89700 A43 1.86221 -0.00003 0.00042 0.00053 0.00101 1.86322 A44 1.92776 -0.00012 0.00063 -0.00022 0.00039 1.92815 A45 1.99447 -0.00037 -0.00122 -0.00154 -0.00275 1.99172 A46 1.87014 -0.00004 -0.00074 0.00027 -0.00046 1.86968 A47 1.91380 0.00027 0.00057 0.00010 0.00063 1.91443 A48 1.92635 0.00028 0.00089 -0.00007 0.00077 1.92712 A49 1.85273 -0.00023 -0.00118 0.00049 -0.00062 1.85211 A50 1.87371 0.00004 -0.00128 -0.00041 -0.00168 1.87203 A51 1.96873 -0.00030 -0.00167 -0.00022 -0.00193 1.96680 A52 1.91250 0.00007 0.00320 -0.00062 0.00259 1.91510 A53 1.92683 0.00015 -0.00011 0.00085 0.00075 1.92758 A54 1.99836 0.00010 -0.00080 -0.00062 -0.00147 1.99689 A55 1.89879 -0.00003 0.00069 -0.00094 -0.00025 1.89853 A56 1.95295 -0.00006 -0.00039 0.00057 0.00019 1.95314 A57 1.77513 0.00003 0.00030 0.00112 0.00145 1.77658 A58 1.90171 0.00000 0.00085 -0.00025 0.00065 1.90236 A59 1.92896 -0.00004 -0.00065 0.00017 -0.00049 1.92847 A60 1.89643 0.00014 0.00134 0.00073 0.00210 1.89853 A61 1.91569 -0.00022 0.00049 -0.00155 -0.00107 1.91462 A62 1.94397 -0.00002 -0.00020 -0.00048 -0.00066 1.94331 A63 1.79016 0.00017 -0.00126 0.00093 -0.00032 1.78984 A64 1.96079 -0.00007 -0.00006 0.00003 -0.00007 1.96072 A65 1.95041 0.00002 -0.00032 0.00041 0.00009 1.95050 A66 2.06340 -0.00009 0.00022 -0.00073 -0.00051 2.06289 A67 2.15685 -0.00003 0.00008 0.00042 0.00050 2.15735 A68 2.06271 0.00014 -0.00021 0.00035 0.00011 2.06282 A69 2.03860 0.00002 0.00019 -0.00012 0.00008 2.03867 A70 2.09403 0.00012 0.00012 0.00005 0.00017 2.09420 A71 2.15031 -0.00013 -0.00030 0.00008 -0.00021 2.15010 A72 2.10655 0.00001 0.00005 -0.00022 -0.00018 2.10637 A73 2.01791 0.00017 0.00008 0.00012 0.00022 2.01813 A74 2.15872 -0.00018 -0.00014 0.00010 -0.00003 2.15869 A75 2.03524 -0.00000 0.00004 0.00013 0.00016 2.03541 A76 2.13598 0.00005 0.00002 -0.00010 -0.00008 2.13590 A77 2.11190 -0.00004 -0.00007 -0.00002 -0.00009 2.11181 D1 -1.28728 0.00856 0.01166 0.00877 0.02041 -1.26686 D2 3.06922 0.00589 0.01230 0.00824 0.02057 3.08979 D3 0.80910 0.00432 0.00719 0.01057 0.01774 0.82684 D4 -1.00107 0.00652 -0.04682 -0.00654 -0.05336 -1.05443 D5 0.89141 0.00348 -0.03561 -0.00687 -0.04249 0.84892 D6 -3.08901 0.00653 -0.04222 -0.00689 -0.04911 -3.13812 D7 1.23301 -0.00445 0.01923 0.01063 0.02983 1.26284 D8 -0.65043 0.00461 0.02084 0.00895 0.02980 -0.62064 D9 -2.87885 0.00104 0.02703 0.00785 0.03488 -2.84396 D10 -2.70133 -0.00030 0.01092 -0.00825 0.00268 -2.69864 D11 -0.80930 0.00091 0.00698 -0.00719 -0.00021 -0.80951 D12 1.43331 0.00017 0.00869 -0.01056 -0.00188 1.43143 D13 -2.32931 0.00253 0.07887 0.01870 0.09755 -2.23176 D14 2.05679 0.00023 0.08282 0.02002 0.10286 2.15965 D15 -0.24077 -0.00150 0.07719 0.02243 0.09961 -0.14116 D16 0.48652 -0.00275 -0.02436 -0.01652 -0.04087 0.44564 D17 2.34847 -0.00014 -0.02071 -0.01527 -0.03598 2.31250 D18 -1.66853 0.00147 -0.01821 -0.01587 -0.03408 -1.70261 D19 -2.63506 0.00095 0.00216 0.00153 0.00369 -2.63137 D20 1.75371 0.00148 -0.00794 0.00445 -0.00352 1.75019 D21 -0.51477 0.00237 0.00244 0.00524 0.00771 -0.50706 D22 -1.33608 0.00218 -0.05999 -0.00929 -0.06930 -1.40538 D23 0.56215 -0.00266 -0.05402 -0.01107 -0.06509 0.49706 D24 2.88598 -0.00025 -0.06306 -0.01272 -0.07577 2.81021 D25 -0.57824 0.00155 0.08805 0.00727 0.09515 -0.48309 D26 -2.48156 0.00153 0.08377 0.00922 0.09304 -2.38852 D27 1.55357 -0.00027 0.08632 0.00866 0.09509 1.64866 D28 2.59955 0.00002 -0.07814 -0.01002 -0.08812 2.51143 D29 0.48959 0.00002 -0.08059 -0.01134 -0.09194 0.39765 D30 -1.57908 0.00018 -0.07712 -0.01078 -0.08793 -1.66700 D31 0.79036 0.00042 0.00973 -0.00421 0.00552 0.79588 D32 2.76244 0.00050 0.01009 -0.00377 0.00632 2.76876 D33 -1.38444 0.00039 0.00948 -0.00384 0.00565 -1.37880 D34 2.53253 -0.00005 -0.00168 -0.00961 -0.01127 2.52125 D35 0.58771 -0.00021 -0.00113 -0.01031 -0.01144 0.57627 D36 -1.58170 -0.00006 -0.00093 -0.00938 -0.01033 -1.59203 D37 -2.34254 0.00017 0.00585 0.00266 0.00853 -2.33400 D38 -0.18463 -0.00013 0.00487 0.00164 0.00656 -0.17807 D39 1.89438 0.00012 0.00614 0.00195 0.00813 1.90250 D40 1.93955 -0.00017 -0.00916 0.00153 -0.00761 1.93194 D41 -0.19921 0.00017 -0.00693 0.00153 -0.00533 -0.20453 D42 -2.26012 0.00010 -0.00554 0.00050 -0.00505 -2.26516 D43 0.17247 -0.00006 -0.00047 -0.00020 -0.00067 0.17180 D44 -2.99236 0.00010 0.00064 0.00041 0.00105 -2.99130 D45 2.88787 -0.00002 0.00261 0.00215 0.00476 2.89263 D46 -0.27696 0.00014 0.00372 0.00276 0.00648 -0.27048 D47 -3.05627 0.00054 0.00028 0.00313 0.00342 -3.05285 D48 1.15031 0.00062 0.00023 0.00282 0.00302 1.15332 D49 -0.97355 0.00054 0.00082 0.00349 0.00431 -0.96924 D50 0.00185 0.00047 -0.00575 0.00531 -0.00041 0.00144 D51 -2.07475 0.00054 -0.00580 0.00500 -0.00082 -2.07557 D52 2.08458 0.00046 -0.00520 0.00567 0.00047 2.08505 D53 -0.08146 -0.00027 -0.00187 0.00091 -0.00093 -0.08239 D54 3.03843 0.00056 0.00214 0.00272 0.00489 3.04332 D55 -3.14040 -0.00022 0.00422 -0.00134 0.00288 -3.13752 D56 -0.02051 0.00061 0.00823 0.00047 0.00870 -0.01181 D57 -3.06341 -0.00026 0.00042 -0.00241 -0.00195 -3.06537 D58 0.07629 -0.00013 0.00073 -0.00171 -0.00095 0.07534 D59 -0.00880 -0.00036 -0.00576 -0.00021 -0.00598 -0.01479 D60 3.13090 -0.00023 -0.00545 0.00049 -0.00498 3.12592 D61 -3.13316 0.00042 -0.00164 0.00181 0.00019 -3.13297 D62 0.03139 -0.00045 -0.00588 -0.00009 -0.00596 0.02543 D63 3.10308 0.00024 0.00246 0.00007 0.00253 3.10561 D64 -0.01446 0.00007 0.00130 -0.00056 0.00074 -0.01372 D65 0.95652 0.00041 -0.00688 0.00231 -0.00459 0.95193 D66 3.02571 0.00012 -0.00886 0.00274 -0.00611 3.01961 D67 -1.10334 0.00015 -0.00780 0.00323 -0.00459 -1.10793 D68 3.05583 0.00028 -0.00324 0.00396 0.00072 3.05655 D69 -1.15816 -0.00001 -0.00521 0.00440 -0.00079 -1.15895 D70 0.99597 0.00002 -0.00416 0.00488 0.00073 0.99670 D71 -1.09930 0.00014 -0.00514 0.00329 -0.00186 -1.10115 D72 0.96990 -0.00015 -0.00711 0.00373 -0.00337 0.96653 D73 3.12403 -0.00012 -0.00606 0.00421 -0.00185 3.12218 D74 2.52759 0.00010 0.00011 -0.00477 -0.00468 2.52292 D75 0.48335 0.00007 -0.00051 -0.00406 -0.00458 0.47876 D76 -1.55391 0.00010 -0.00029 -0.00469 -0.00500 -1.55891 D77 -1.66013 0.00022 0.00017 -0.00425 -0.00408 -1.66421 D78 2.57881 0.00019 -0.00045 -0.00353 -0.00398 2.57482 D79 0.54155 0.00021 -0.00023 -0.00417 -0.00441 0.53715 D80 0.43954 0.00011 -0.00119 -0.00488 -0.00607 0.43347 D81 -1.60470 0.00008 -0.00181 -0.00416 -0.00598 -1.61068 D82 2.64123 0.00011 -0.00160 -0.00480 -0.00640 2.63483 D83 -1.53227 0.00001 0.00538 -0.00309 0.00226 -1.53000 D84 0.49512 -0.00010 0.00588 -0.00409 0.00176 0.49688 D85 2.59197 -0.00001 0.00470 -0.00302 0.00165 2.59361 D86 2.63925 -0.00001 0.00606 -0.00320 0.00286 2.64210 D87 -1.61655 -0.00012 0.00656 -0.00420 0.00235 -1.61419 D88 0.48030 -0.00004 0.00538 -0.00314 0.00224 0.48254 D89 0.49308 -0.00000 0.00318 -0.00287 0.00031 0.49339 D90 2.52047 -0.00011 0.00368 -0.00387 -0.00019 2.52028 D91 -1.66587 -0.00002 0.00250 -0.00281 -0.00030 -1.66617 D92 -0.68109 -0.00002 -0.00155 0.00596 0.00441 -0.67669 D93 -2.69458 -0.00017 -0.00264 0.00530 0.00262 -2.69196 D94 1.48458 -0.00019 -0.00165 0.00451 0.00285 1.48742 D95 1.43401 0.00010 -0.00201 0.00541 0.00337 1.43738 D96 -0.57948 -0.00006 -0.00310 0.00476 0.00158 -0.57790 D97 -2.68351 -0.00008 -0.00211 0.00396 0.00181 -2.68170 D98 -2.83183 0.00010 -0.00111 0.00577 0.00466 -2.82717 D99 1.43786 -0.00005 -0.00220 0.00511 0.00288 1.44074 D100 -0.66616 -0.00007 -0.00121 0.00432 0.00310 -0.66306 D101 -3.13154 0.00002 0.00011 0.00017 0.00027 -3.13127 D102 0.02181 -0.00010 0.00076 -0.00029 0.00048 0.02228 D103 -0.01473 0.00019 0.00130 0.00081 0.00211 -0.01262 D104 3.13862 0.00007 0.00196 0.00036 0.00232 3.14093 D105 0.02551 -0.00004 0.00103 -0.00040 0.00063 0.02614 D106 -3.12766 0.00008 0.00038 0.00005 0.00043 -3.12723 D107 -3.11404 -0.00017 0.00070 -0.00116 -0.00045 -3.11449 D108 0.01597 -0.00005 0.00005 -0.00071 -0.00066 0.01532 Item Value Threshold Converged? Maximum Force 0.009688 0.002500 NO RMS Force 0.001686 0.001667 NO Maximum Displacement 0.233408 0.010000 NO RMS Displacement 0.069553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892214 0.000000 3 P 2.902988 4.151600 0.000000 4 O 1.639146 1.643833 3.288719 0.000000 5 O 1.626632 3.394442 1.649666 2.549466 0.000000 6 O 4.053333 1.584830 5.343706 2.515887 4.798455 7 O 1.570904 4.119249 3.226953 2.533948 2.553833 8 O 3.158479 1.585315 5.097437 2.549824 3.893705 9 O 4.074275 5.503558 1.591815 4.768098 2.561834 10 O 3.696289 3.722529 1.582575 3.451758 2.550592 11 O 9.637525 7.180654 10.295405 8.011953 10.260567 12 O 8.170262 6.095781 8.381234 6.555126 8.650348 13 O 6.392945 4.352888 7.613489 4.839851 7.314410 14 O 1.478191 3.273496 4.144093 2.573871 2.575841 15 O 3.561226 1.489981 3.728938 2.572370 3.350176 16 O 3.133020 4.694009 1.483482 3.441908 2.549907 17 O 10.274403 7.969364 11.584039 8.771459 11.211583 18 N 10.385194 8.527250 12.550840 9.335215 11.599213 19 N 8.104472 5.920224 9.665587 6.672020 9.134320 20 N 10.093515 7.954136 11.880099 8.784558 11.197595 21 C 5.311927 2.662061 6.056959 3.724426 5.800526 22 C 7.759069 5.565491 8.955865 6.208862 8.662271 23 C 6.085675 3.838675 6.793561 4.450030 6.714654 24 C 8.307813 5.814630 9.104331 6.693848 8.961539 25 C 7.524879 5.137896 7.933921 5.886269 8.007017 26 C 9.517020 7.285595 11.066721 8.092772 10.540725 27 C 9.477946 7.505621 11.497549 8.308411 10.656080 28 C 7.328242 5.322166 9.204578 6.044527 8.469956 29 C 8.068523 6.205544 10.170701 6.949431 9.276600 30 H 2.132994 4.394731 2.672298 2.806848 2.555224 31 H 2.592301 2.173914 4.858686 2.528724 3.444377 32 H 4.539665 5.596689 2.166037 5.134630 2.926266 33 H 3.432176 2.821802 2.206215 2.878723 2.582104 34 H 10.086524 7.664141 10.964939 8.488129 10.823463 35 H 9.078868 6.920951 9.347647 7.454806 9.588888 36 H 11.348989 9.442259 13.466638 10.259658 12.555912 37 H 10.210985 8.558228 12.533525 9.294767 11.479392 38 H 5.326285 2.730509 5.545932 3.798298 5.505466 39 H 5.979938 3.166643 6.878333 4.478974 6.477508 40 H 8.393173 6.412705 9.553500 6.862479 9.345123 41 H 5.733414 3.898750 6.225415 4.129500 6.326759 42 H 8.307421 5.631231 9.173638 6.735505 8.912065 43 H 7.703387 5.176984 7.826705 6.092606 7.978770 44 H 6.254592 4.336244 8.158618 4.973091 7.412467 45 H 7.732429 6.109449 10.037099 6.793850 8.997499 6 7 8 9 10 6 O 0.000000 7 O 4.948272 0.000000 8 O 2.499618 4.545334 0.000000 9 O 6.814417 4.348849 6.263331 0.000000 10 O 4.820731 4.374073 4.899401 2.503536 0.000000 11 O 5.711554 10.178764 7.933354 11.750732 9.363078 12 O 4.780717 8.486184 7.259414 9.832649 7.513900 13 O 2.779448 6.834029 5.054738 9.169970 7.078875 14 O 4.449242 2.630215 2.767010 5.061582 4.830568 15 O 2.600412 4.819960 2.645325 4.894221 2.811561 16 O 5.588391 2.727215 5.733549 2.575031 2.657933 17 O 6.434245 10.806502 8.270377 13.100162 10.872751 18 N 7.390760 11.075014 7.958979 13.968946 12.166599 19 N 4.411958 8.681399 6.107761 11.185490 9.102097 20 N 6.563673 10.716149 7.812488 13.369501 11.332311 21 C 1.452787 6.168765 3.676847 7.487962 5.205221 22 C 3.983959 8.234126 6.135056 10.495362 8.318989 23 C 2.412594 6.620352 4.891731 8.304630 6.046605 24 C 4.336039 8.923150 6.533138 10.571125 8.220043 25 C 3.791930 8.076210 6.179103 9.378453 6.992549 26 C 5.794704 10.096026 7.402454 12.578880 10.449590 27 C 6.253564 10.141970 7.130656 12.953962 11.064000 28 C 3.966925 7.964403 5.217661 10.696717 8.785464 29 C 5.026854 8.747899 5.781772 11.617000 9.818359 30 H 5.199078 0.998731 5.100749 3.814396 3.896519 31 H 3.265123 3.999980 0.994043 5.925301 4.953774 32 H 6.968709 5.071868 6.305487 0.972272 2.511187 33 H 3.929546 4.358224 4.049785 3.315665 0.998358 34 H 6.146176 10.615611 8.267613 12.448054 10.101683 35 H 5.545728 9.410088 7.997896 10.793250 8.451323 36 H 8.250452 12.012616 8.928080 14.899947 13.044585 37 H 7.544658 10.892117 7.835827 13.918287 12.253167 38 H 2.094438 6.223807 3.980601 6.891254 4.483954 39 H 2.058928 6.972738 3.790001 8.242876 5.973915 40 H 4.832877 8.693533 7.041412 11.117320 8.984449 41 H 2.685337 6.058755 5.146535 7.758741 5.583192 42 H 4.255605 9.097586 6.178475 10.586222 8.224159 43 H 4.048092 8.383209 6.267035 9.174813 6.708601 44 H 3.010084 6.889552 4.293624 9.654480 7.806868 45 H 5.145487 8.443710 5.436501 11.430707 9.802233 11 12 13 14 15 11 O 0.000000 12 O 2.619943 0.000000 13 O 3.563542 3.039751 0.000000 14 O 10.123563 8.982296 6.839062 0.000000 15 O 7.492905 6.280041 5.192510 4.119432 0.000000 16 O 10.276730 8.174200 7.475615 4.555101 4.592313 17 O 2.672688 4.802050 4.075728 10.449573 8.667311 18 N 6.865111 8.487698 6.192751 9.921631 9.595676 19 N 3.357199 4.454584 2.350966 8.199749 6.819748 20 N 4.691605 6.517137 4.732153 9.949658 8.878819 21 C 4.560585 3.697226 2.433681 5.814097 3.010646 22 C 2.483760 2.995969 1.410316 8.118820 6.308168 23 C 3.602632 2.393128 1.440517 6.727351 4.309127 24 C 1.401647 2.413931 2.378518 8.745266 6.208050 25 C 2.393589 1.410007 2.376689 8.182387 5.327117 26 C 3.398667 5.175990 3.665252 9.560385 8.121101 27 C 5.617715 7.135957 4.862345 9.169797 8.549355 28 C 4.621046 5.369861 2.661192 7.232182 6.408309 29 C 5.643660 6.679997 4.019162 7.743320 7.340428 30 H 10.208982 8.316520 7.010648 3.436583 4.858253 31 H 8.825900 8.037722 5.781894 1.862481 3.174421 32 H 11.839830 10.022215 9.421265 5.382733 4.782073 33 H 8.588936 6.908898 6.293223 4.440506 1.817807 34 H 0.986629 3.432601 3.819036 10.472908 8.111200 35 H 1.996522 0.977622 3.535652 9.832780 7.116887 36 H 7.098244 8.922418 6.847910 10.916981 10.474404 37 H 7.676521 9.117743 6.609970 9.628139 9.701128 38 H 5.051630 3.891708 3.381790 5.977301 2.514645 39 H 4.343710 4.131658 2.741808 6.260046 3.485746 40 H 2.559920 2.991891 2.066691 8.826491 7.179508 41 H 4.323004 2.455810 2.051010 6.576266 4.334040 42 H 2.081039 3.346911 2.870914 8.606993 5.964073 43 H 2.888452 2.081368 3.299577 8.375242 5.066682 44 H 4.950326 5.170564 2.203453 6.210542 5.507924 45 H 6.635448 7.481974 4.646403 7.230425 7.327892 16 17 18 19 20 16 O 0.000000 17 O 11.534401 0.000000 18 N 12.669377 4.572980 0.000000 19 N 9.648593 2.287731 4.058204 0.000000 20 N 11.915681 2.286652 2.286789 2.387315 0.000000 21 C 6.333516 5.725259 7.451171 4.052304 6.262562 22 C 8.850991 2.690489 5.535387 1.482563 3.715607 23 C 6.761158 4.924352 7.357759 3.489816 5.846248 24 C 9.146874 2.930284 6.356546 2.546472 4.406646 25 C 7.941437 4.403222 7.652593 3.696061 5.826593 26 C 11.056884 1.237792 3.543328 1.426048 1.355973 27 C 11.577027 3.474094 1.359372 2.699165 1.325326 28 C 9.239594 3.528713 3.624072 1.360647 2.768972 29 C 10.258942 4.027385 2.417093 2.365074 2.425466 30 H 1.833751 11.059090 11.691949 9.022577 11.163985 31 H 5.477883 9.092327 8.533670 6.877474 8.539405 32 H 3.397191 13.244135 14.101572 11.363650 13.511147 33 H 3.201646 10.017042 11.232832 8.225609 10.417908 34 H 10.923860 1.767391 6.174558 3.011339 3.930908 35 H 9.151440 4.326282 8.374685 4.458682 6.270044 36 H 13.562300 4.626536 1.010498 4.596956 2.437507 37 H 12.659185 5.469635 1.008112 4.665068 3.200940 38 H 5.942342 6.566337 8.478308 5.067656 7.254343 39 H 7.280886 5.287444 6.792702 3.683892 5.667921 40 H 9.297198 2.607852 5.880659 2.087053 3.936338 41 H 6.011397 5.743789 8.212782 4.341533 6.723312 42 H 9.383513 3.130947 5.992882 2.612174 4.222009 43 H 7.995177 5.104282 8.274365 4.493247 6.503526 44 H 8.184838 4.359723 4.559385 2.072969 3.848513 45 H 10.166731 5.110488 2.703853 3.351461 3.404018 21 22 23 24 25 21 C 0.000000 22 C 3.354721 0.000000 23 C 1.522405 2.353283 0.000000 24 C 3.231444 1.551415 2.397562 0.000000 25 C 2.542707 2.399587 1.532310 1.540851 0.000000 26 C 5.311633 2.477085 4.706396 3.126463 4.553402 27 C 6.224626 4.176918 6.032896 5.044152 6.316658 28 C 4.037565 2.487099 3.844759 3.600898 4.483942 29 C 5.225340 3.735463 5.184568 4.757878 5.775857 30 H 6.263338 8.420392 6.638216 9.007159 8.018007 31 H 4.549209 6.924755 5.675116 7.425015 7.032708 32 H 7.549100 10.698952 8.486573 10.661685 9.483495 33 H 4.309227 7.506705 5.278029 7.399927 6.253407 34 H 5.128616 2.507120 4.187420 1.908928 3.201652 35 H 4.411360 3.085020 3.140060 2.332400 1.908860 36 H 8.207205 6.033986 8.015750 6.778195 8.163637 37 H 7.787125 6.133678 7.794173 7.051572 8.252477 38 H 1.093285 4.254799 2.166022 3.853134 2.853007 39 H 1.094541 3.289926 2.179052 3.004684 2.782226 40 H 4.259388 1.095890 3.019670 2.180248 2.908817 41 H 2.153706 3.123870 1.093858 3.298252 2.171478 42 H 3.134278 2.175663 2.829709 1.101735 2.185563 43 H 2.630278 3.357538 2.201036 2.201320 1.101540 44 H 3.343686 2.630364 3.292551 3.746324 4.261145 45 H 5.600624 4.616308 5.756611 5.652430 6.531462 26 27 28 29 30 26 C 0.000000 27 C 2.324668 0.000000 28 C 2.426432 2.376388 0.000000 29 C 2.791607 1.431495 1.360946 0.000000 30 H 10.442025 10.687849 8.432416 9.322060 0.000000 31 H 8.184851 7.775262 5.905827 6.387174 4.667857 32 H 12.731106 13.102033 10.886658 11.787603 4.623153 33 H 9.562999 10.139862 7.891668 8.906792 4.060302 34 H 2.689433 4.983042 4.352468 5.216674 10.717522 35 H 4.915030 7.049671 5.553661 6.789709 9.266996 36 H 3.791368 2.028060 4.400797 3.312280 12.608068 37 H 4.372272 2.064371 3.968235 2.630460 11.575488 38 H 6.264571 7.262588 5.119792 6.289611 6.182119 39 H 4.818336 5.620438 3.658786 4.716270 7.157506 40 H 2.683087 4.558217 3.161908 4.295319 8.837889 41 H 5.571378 6.888312 4.635141 5.980205 5.957151 42 H 3.126959 4.753460 3.469312 4.477543 9.245141 43 H 5.282652 6.979208 5.210675 6.443601 8.275179 44 H 3.377344 3.395230 1.082440 2.158214 7.358336 45 H 3.874499 2.209735 2.131585 1.083126 9.109361 31 32 33 34 35 31 H 0.000000 32 H 6.029028 0.000000 33 H 4.237221 3.265872 0.000000 34 H 9.145630 12.557369 9.298852 0.000000 35 H 8.809913 10.962101 7.826885 2.794865 0.000000 36 H 9.524277 15.030035 12.108918 6.314347 8.705939 37 H 8.313418 14.067094 11.331462 7.034919 9.085878 38 H 4.812767 6.875951 3.615742 5.753335 4.662859 39 H 4.752569 8.218940 5.023846 4.817239 4.662056 40 H 7.773176 11.385422 8.235570 2.437729 2.913411 41 H 5.805324 8.031387 4.942641 4.947149 3.367221 42 H 7.121800 10.593346 7.338541 2.417644 3.310268 43 H 7.158270 9.176610 5.970250 3.786043 2.495580 44 H 4.952585 9.872306 6.932681 4.877746 5.540912 45 H 5.922245 11.605721 8.900771 6.263087 7.682412 36 37 38 39 40 36 H 0.000000 37 H 1.730139 0.000000 38 H 9.222008 8.823253 0.000000 39 H 7.532218 7.164733 1.781890 0.000000 40 H 6.264822 6.510358 5.095801 4.329285 0.000000 41 H 8.880940 8.601300 2.480879 3.075992 3.519736 42 H 6.447842 6.679505 3.749275 2.548349 3.037188 43 H 8.788958 8.879472 2.566295 2.755541 3.956563 44 H 5.399096 4.755824 4.431383 3.163103 3.381145 45 H 3.699192 2.501694 6.643274 5.121227 5.210229 41 42 43 44 45 41 H 0.000000 42 H 3.872821 0.000000 43 H 2.780420 2.428785 0.000000 44 H 3.968457 3.675898 4.967242 0.000000 45 H 6.486442 5.321798 7.155978 2.519287 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.776902 -1.552590 0.643693 2 15 0 -1.565139 -0.502086 -0.895608 3 15 0 -5.393000 0.788001 0.063002 4 8 0 -2.446013 -0.608474 0.488201 5 8 0 -4.885740 -0.752698 -0.237548 6 8 0 -0.136551 -0.077300 -0.356741 7 8 0 -4.204853 -1.372809 2.144451 8 8 0 -1.372824 -2.007553 -1.353658 9 8 0 -6.889902 0.824928 -0.477181 10 8 0 -4.586544 1.670989 -0.973581 11 8 0 4.647954 3.040402 -0.255258 12 8 0 2.388796 3.804926 0.829091 13 8 0 2.169909 0.775061 0.939043 14 8 0 -3.530859 -2.913678 0.122204 15 8 0 -2.204050 0.456035 -1.841040 16 8 0 -5.278021 1.054797 1.517759 17 8 0 6.188350 0.921361 0.273994 18 7 0 6.356063 -3.608392 -0.330450 19 7 0 4.214103 -0.231330 0.359826 20 7 0 6.293693 -1.345889 -0.003958 21 6 0 0.583067 1.070047 -0.882417 22 6 0 3.535961 1.039876 0.709330 23 6 0 1.331415 1.733365 0.265494 24 6 0 3.601354 2.119788 -0.402606 25 6 0 2.262007 2.855769 -0.205870 26 6 0 5.630349 -0.181085 0.200660 27 6 0 5.626828 -2.488626 -0.080984 28 6 0 3.541688 -1.412427 0.294790 29 6 0 4.204879 -2.577092 0.058344 30 1 0 -4.597570 -0.465359 2.285063 31 1 0 -2.090769 -2.607908 -1.018620 32 1 0 -6.944307 0.943748 -1.440630 33 1 0 -3.703360 1.303090 -1.258809 34 1 0 5.438443 2.490684 -0.039913 35 1 0 3.313514 4.116299 0.768371 36 1 0 7.361646 -3.518553 -0.287584 37 1 0 5.956559 -4.523490 -0.191596 38 1 0 -0.118927 1.770384 -1.342856 39 1 0 1.268214 0.694631 -1.649004 40 1 0 4.011459 1.419255 1.620894 41 1 0 0.616884 2.113292 1.001447 42 1 0 3.627167 1.621862 -1.385064 43 1 0 1.912900 3.324786 -1.139431 44 1 0 2.471194 -1.350525 0.442740 45 1 0 3.673068 -3.518365 -0.007568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712854 0.0584923 0.0513530 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3738.1690153673 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31138008 A.U. after 15 cycles Convg = 0.9369D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011817615 RMS 0.002006667 Step number 60 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.31D-01 RLast= 3.38D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00200 0.00439 0.00476 0.00581 0.00891 Eigenvalues --- 0.01065 0.01218 0.01420 0.01839 0.02279 Eigenvalues --- 0.02405 0.02538 0.02565 0.02643 0.02744 Eigenvalues --- 0.02891 0.02913 0.03246 0.03435 0.03776 Eigenvalues --- 0.03907 0.04125 0.04423 0.04880 0.05160 Eigenvalues --- 0.05351 0.05433 0.05660 0.05927 0.06008 Eigenvalues --- 0.06153 0.06370 0.06487 0.06814 0.07341 Eigenvalues --- 0.07679 0.07828 0.09152 0.11887 0.12048 Eigenvalues --- 0.12608 0.13826 0.14045 0.14461 0.14501 Eigenvalues --- 0.15159 0.15527 0.15740 0.15925 0.15995 Eigenvalues --- 0.15999 0.16069 0.16111 0.16236 0.16737 Eigenvalues --- 0.17031 0.17226 0.17482 0.18544 0.18776 Eigenvalues --- 0.18985 0.19564 0.19723 0.20295 0.20665 Eigenvalues --- 0.22427 0.22549 0.22678 0.23173 0.23361 Eigenvalues --- 0.24551 0.24701 0.24920 0.25042 0.25297 Eigenvalues --- 0.26298 0.27430 0.28692 0.29864 0.29964 Eigenvalues --- 0.32217 0.33754 0.33998 0.34239 0.34329 Eigenvalues --- 0.34372 0.34593 0.36097 0.38643 0.39492 Eigenvalues --- 0.40611 0.42194 0.42936 0.45201 0.47617 Eigenvalues --- 0.48475 0.49258 0.50248 0.51534 0.52714 Eigenvalues --- 0.53119 0.55249 0.56653 0.57245 0.60460 Eigenvalues --- 0.61066 0.61729 0.65359 0.67514 0.70133 Eigenvalues --- 0.72498 0.77042 0.77446 0.77947 0.80507 Eigenvalues --- 0.84058 0.87400 0.91695 0.92831 0.96936 Eigenvalues --- 0.98307 0.99729 0.99909 1.01009 1.04096 Eigenvalues --- 1.09814 1.23639 2.91782 5.892521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.36237 0.17123 -0.83867 0.07778 0.47095 DIIS coeff's: -0.44499 0.19702 0.08304 -0.03911 0.00304 DIIS coeff's: 0.03421 -0.09987 -0.11774 0.14076 Cosine: 0.162 > 0.000 Length: 0.891 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06861114 RMS(Int)= 0.00070919 Iteration 2 RMS(Cart)= 0.00382403 RMS(Int)= 0.00003327 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00003322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003322 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09754 -0.00415 -0.00361 -0.00194 -0.00555 3.09199 R2 3.07389 -0.00221 -0.00036 0.00093 0.00057 3.07446 R3 2.96858 0.00064 -0.00083 0.00079 -0.00004 2.96853 R4 2.79338 0.00010 0.00075 -0.00008 0.00066 2.79404 R5 3.10639 -0.00377 0.00627 0.00108 0.00736 3.11375 R6 2.99489 -0.00004 -0.00087 0.00027 -0.00060 2.99430 R7 2.99581 0.00015 -0.00358 0.00004 -0.00355 2.99227 R8 2.81566 0.00194 -0.00089 -0.00005 -0.00094 2.81472 R9 3.11742 -0.00279 -0.00485 -0.00057 -0.00542 3.11200 R10 3.00810 -0.00019 0.00078 0.00016 0.00094 3.00904 R11 2.99063 0.00321 0.00222 -0.00021 0.00201 2.99264 R12 2.80337 0.00068 -0.00027 0.00053 0.00026 2.80363 R13 2.74537 0.00046 0.00013 0.00055 0.00068 2.74605 R14 1.88733 0.00074 -0.00000 0.00082 0.00081 1.88814 R15 1.87847 -0.00046 0.00151 -0.00069 0.00082 1.87929 R16 1.83733 0.00018 -0.00005 -0.00005 -0.00009 1.83723 R17 1.88662 0.00189 -0.00081 0.00038 -0.00043 1.88620 R18 2.64873 0.00004 0.00010 0.00008 0.00018 2.64891 R19 1.86446 0.00054 0.00041 0.00032 0.00073 1.86519 R20 2.66453 -0.00010 -0.00003 -0.00059 -0.00063 2.66390 R21 1.84744 -0.00008 -0.00007 -0.00010 -0.00017 1.84727 R22 2.66511 0.00014 -0.00075 0.00002 -0.00073 2.66439 R23 2.72218 0.00011 0.00068 -0.00003 0.00068 2.72286 R24 2.33909 0.00097 0.00035 0.00026 0.00061 2.33970 R25 2.56884 0.00005 -0.00013 -0.00015 -0.00028 2.56856 R26 1.90956 0.00011 -0.00004 0.00001 -0.00003 1.90954 R27 1.90505 0.00010 -0.00002 -0.00000 -0.00002 1.90504 R28 2.80164 0.00016 0.00131 -0.00007 0.00123 2.80287 R29 2.69484 -0.00041 -0.00051 -0.00058 -0.00109 2.69375 R30 2.57125 -0.00010 -0.00047 -0.00021 -0.00068 2.57057 R31 2.56242 -0.00022 -0.00011 -0.00029 -0.00040 2.56201 R32 2.50450 0.00017 0.00022 0.00016 0.00038 2.50488 R33 2.87693 0.00010 0.00019 -0.00061 -0.00043 2.87650 R34 2.06601 0.00001 -0.00038 0.00015 -0.00024 2.06577 R35 2.06838 -0.00007 -0.00004 -0.00033 -0.00037 2.06801 R36 2.93175 0.00025 0.00005 0.00040 0.00044 2.93219 R37 2.07093 0.00007 -0.00016 0.00001 -0.00015 2.07078 R38 2.89565 0.00002 0.00061 0.00012 0.00075 2.89640 R39 2.06709 -0.00000 -0.00035 0.00022 -0.00013 2.06696 R40 2.91179 0.00042 -0.00030 0.00106 0.00073 2.91251 R41 2.08198 -0.00001 0.00026 -0.00011 0.00015 2.08213 R42 2.08161 -0.00003 0.00010 -0.00007 0.00003 2.08164 R43 2.70513 -0.00006 -0.00004 -0.00009 -0.00013 2.70500 R44 2.57181 0.00013 -0.00002 0.00026 0.00024 2.57205 R45 2.04552 -0.00004 -0.00042 0.00028 -0.00013 2.04538 R46 2.04681 0.00006 0.00002 0.00001 0.00004 2.04685 A1 1.79143 -0.01182 -0.00344 0.00229 -0.00113 1.79031 A2 1.81924 -0.00200 0.00702 -0.00200 0.00503 1.82428 A3 1.94093 0.00634 -0.00074 -0.00155 -0.00227 1.93865 A4 1.84999 0.00730 -0.00272 0.00283 0.00011 1.85010 A5 1.95533 -0.00118 0.00128 -0.00124 0.00002 1.95536 A6 2.08032 -0.00050 -0.00153 0.00008 -0.00143 2.07888 A7 1.78662 0.00140 0.00443 -0.00048 0.00395 1.79057 A8 1.82015 0.00206 -0.00174 0.00025 -0.00148 1.81867 A9 1.92409 -0.00518 -0.00244 0.00169 -0.00077 1.92332 A10 1.81669 0.00028 -0.00225 0.00120 -0.00102 1.81567 A11 2.01520 0.00077 0.00050 -0.00038 0.00011 2.01531 A12 2.07070 0.00104 0.00178 -0.00207 -0.00030 2.07039 A13 1.82244 0.00205 -0.00151 0.00089 -0.00065 1.82179 A14 1.81838 -0.00645 0.00073 0.00053 0.00122 1.81961 A15 1.89948 0.00126 0.00082 0.00038 0.00116 1.90064 A16 1.81727 0.00068 0.00408 -0.00062 0.00345 1.82071 A17 1.98394 -0.00003 0.00033 0.00118 0.00156 1.98550 A18 2.09726 0.00205 -0.00410 -0.00205 -0.00618 2.09107 A19 2.15583 -0.00449 -0.00345 -0.00187 -0.00533 2.15050 A20 2.17751 -0.00938 0.01008 0.00063 0.01070 2.18822 A21 2.13548 -0.00017 0.00229 0.00109 0.00338 2.13886 A22 1.92368 -0.00028 0.00159 0.00212 0.00372 1.92740 A23 1.96984 -0.00020 0.00225 -0.00157 0.00068 1.97051 A24 1.97330 -0.00006 0.00001 -0.00213 -0.00212 1.97118 A25 2.01787 0.00224 -0.00338 -0.00322 -0.00660 2.01126 A26 1.82890 0.00002 -0.00062 0.00150 0.00088 1.82977 A27 1.82747 0.00018 0.00109 0.00019 0.00128 1.82875 A28 1.94200 0.00016 -0.00084 0.00015 -0.00042 1.94158 A29 2.04072 0.00004 0.00018 0.00062 0.00076 2.04148 A30 2.10583 -0.00002 -0.00004 0.00051 0.00044 2.10627 A31 2.05921 -0.00000 -0.00000 0.00061 0.00056 2.05977 A32 2.03798 -0.00040 0.00039 -0.00091 -0.00052 2.03746 A33 2.12882 0.00044 -0.00035 0.00084 0.00049 2.12931 A34 2.11302 -0.00004 -0.00011 0.00044 0.00030 2.11332 A35 2.09820 -0.00003 -0.00001 -0.00022 -0.00024 2.09796 A36 1.89099 0.00020 0.00457 -0.00158 0.00298 1.89398 A37 1.91797 -0.00028 0.00079 -0.00028 0.00048 1.91845 A38 1.86775 0.00013 -0.00389 0.00007 -0.00381 1.86394 A39 1.93272 -0.00003 -0.00048 0.00044 -0.00006 1.93266 A40 1.94963 -0.00008 -0.00029 0.00086 0.00061 1.95023 A41 1.90359 0.00006 -0.00075 0.00045 -0.00030 1.90328 A42 1.89700 0.00019 0.00143 -0.00048 0.00093 1.89793 A43 1.86322 -0.00002 0.00127 0.00001 0.00139 1.86461 A44 1.92815 -0.00012 -0.00075 0.00063 -0.00017 1.92798 A45 1.99172 -0.00022 -0.00205 -0.00023 -0.00232 1.98940 A46 1.86968 -0.00003 -0.00061 0.00014 -0.00045 1.86924 A47 1.91443 0.00020 0.00072 -0.00005 0.00063 1.91506 A48 1.92712 0.00008 0.00143 -0.00008 0.00128 1.92840 A49 1.85211 -0.00013 -0.00148 0.00060 -0.00072 1.85139 A50 1.87203 0.00011 -0.00179 0.00016 -0.00166 1.87037 A51 1.96680 -0.00004 -0.00080 0.00009 -0.00077 1.96603 A52 1.91510 -0.00004 0.00172 -0.00041 0.00134 1.91644 A53 1.92758 0.00003 0.00077 -0.00033 0.00042 1.92800 A54 1.99689 0.00019 -0.00067 0.00105 0.00033 1.99722 A55 1.89853 0.00013 0.00028 0.00064 0.00091 1.89945 A56 1.95314 -0.00017 -0.00021 0.00011 -0.00009 1.95304 A57 1.77658 -0.00018 0.00038 -0.00022 0.00022 1.77680 A58 1.90236 0.00001 0.00093 -0.00169 -0.00071 1.90165 A59 1.92847 0.00002 -0.00072 0.00009 -0.00066 1.92781 A60 1.89853 -0.00005 0.00047 -0.00058 -0.00009 1.89844 A61 1.91462 0.00004 0.00036 0.00088 0.00121 1.91583 A62 1.94331 -0.00001 0.00077 -0.00037 0.00042 1.94373 A63 1.78984 0.00017 -0.00137 0.00034 -0.00096 1.78888 A64 1.96072 -0.00009 -0.00020 0.00009 -0.00017 1.96054 A65 1.95050 -0.00004 -0.00017 -0.00029 -0.00047 1.95003 A66 2.06289 -0.00002 -0.00029 0.00008 -0.00021 2.06269 A67 2.15735 -0.00015 0.00010 -0.00011 -0.00001 2.15734 A68 2.06282 0.00018 0.00025 0.00001 0.00025 2.06307 A69 2.03867 -0.00000 0.00013 -0.00027 -0.00013 2.03854 A70 2.09420 0.00010 0.00015 0.00006 0.00021 2.09441 A71 2.15010 -0.00009 -0.00025 0.00020 -0.00006 2.15004 A72 2.10637 0.00004 0.00026 -0.00030 -0.00005 2.10632 A73 2.01813 0.00010 -0.00039 0.00041 0.00003 2.01816 A74 2.15869 -0.00013 0.00013 -0.00012 0.00002 2.15871 A75 2.03541 -0.00006 -0.00005 -0.00014 -0.00020 2.03521 A76 2.13590 0.00006 0.00005 0.00009 0.00015 2.13605 A77 2.11181 -0.00000 -0.00000 0.00005 0.00005 2.11186 D1 -1.26686 0.00987 0.01455 0.01177 0.02630 -1.24056 D2 3.08979 0.00680 0.01637 0.00855 0.02490 3.11470 D3 0.82684 0.00472 0.01366 0.01089 0.02459 0.85143 D4 -1.05443 0.00789 -0.02906 -0.00784 -0.03693 -1.09136 D5 0.84892 0.00366 -0.02362 -0.00819 -0.03182 0.81710 D6 -3.13812 0.00794 -0.02686 -0.00675 -0.03358 3.11148 D7 1.26284 -0.00539 0.01050 0.00913 0.01961 1.28245 D8 -0.62064 0.00576 0.01250 0.00636 0.01888 -0.60176 D9 -2.84396 0.00105 0.01446 0.00540 0.01987 -2.82410 D10 -2.69864 -0.00049 -0.00386 -0.00196 -0.00578 -2.70442 D11 -0.80951 0.00094 -0.00522 -0.00074 -0.00600 -0.81551 D12 1.43143 0.00040 -0.00576 -0.00208 -0.00784 1.42360 D13 -2.23176 0.00315 0.07181 0.01641 0.08820 -2.14356 D14 2.15965 0.00037 0.07286 0.01593 0.08879 2.24844 D15 -0.14116 -0.00185 0.07201 0.01796 0.08999 -0.05117 D16 0.44564 -0.00251 -0.01568 -0.00857 -0.02426 0.42138 D17 2.31250 -0.00019 -0.01220 -0.00860 -0.02081 2.29168 D18 -1.70261 0.00195 -0.01222 -0.00964 -0.02184 -1.72446 D19 -2.63137 0.00035 0.00588 0.00367 0.00957 -2.62180 D20 1.75019 0.00119 0.00179 0.00384 0.00560 1.75579 D21 -0.50706 0.00211 0.00587 0.00576 0.01163 -0.49543 D22 -1.40538 0.00292 -0.04796 -0.00534 -0.05330 -1.45868 D23 0.49706 -0.00315 -0.04625 -0.00466 -0.05096 0.44611 D24 2.81021 0.00010 -0.04816 -0.00700 -0.05512 2.75509 D25 -0.48309 0.00134 0.06033 0.00135 0.06167 -0.42142 D26 -2.38852 0.00115 0.06038 0.00041 0.06071 -2.32781 D27 1.64866 -0.00107 0.05912 0.00095 0.06016 1.70882 D28 2.51143 -0.00004 -0.07255 -0.01178 -0.08429 2.42714 D29 0.39765 0.00004 -0.07522 -0.01116 -0.08637 0.31128 D30 -1.66700 0.00004 -0.07247 -0.01158 -0.08409 -1.75109 D31 0.79588 0.00040 0.01134 -0.00060 0.01071 0.80659 D32 2.76876 0.00037 0.01160 0.00013 0.01175 2.78051 D33 -1.37880 0.00037 0.01074 0.00076 0.01149 -1.36730 D34 2.52125 0.00007 -0.00649 0.00518 -0.00126 2.51999 D35 0.57627 -0.00012 -0.00530 0.00464 -0.00070 0.57557 D36 -1.59203 -0.00008 -0.00589 0.00464 -0.00126 -1.59329 D37 -2.33400 0.00006 0.01530 -0.00293 0.01237 -2.32164 D38 -0.17807 -0.00010 0.01443 -0.00348 0.01095 -0.16711 D39 1.90250 0.00006 0.01562 -0.00318 0.01245 1.91496 D40 1.93194 -0.00000 -0.01651 0.00457 -0.01193 1.92001 D41 -0.20453 0.00008 -0.01547 0.00413 -0.01128 -0.21582 D42 -2.26516 0.00006 -0.01467 0.00413 -0.01058 -2.27574 D43 0.17180 -0.00004 0.00066 -0.00121 -0.00055 0.17125 D44 -2.99130 0.00005 0.00206 -0.00155 0.00050 -2.99080 D45 2.89263 0.00001 0.00072 0.00343 0.00415 2.89678 D46 -0.27048 0.00010 0.00211 0.00309 0.00521 -0.26527 D47 -3.05285 0.00047 0.00071 0.00016 0.00092 -3.05193 D48 1.15332 0.00050 -0.00060 0.00062 -0.00002 1.15331 D49 -0.96924 0.00042 0.00027 0.00073 0.00097 -0.96827 D50 0.00144 0.00046 -0.00049 0.00494 0.00450 0.00594 D51 -2.07557 0.00049 -0.00181 0.00541 0.00357 -2.07201 D52 2.08505 0.00040 -0.00093 0.00551 0.00456 2.08961 D53 -0.08239 -0.00011 -0.00040 0.00223 0.00184 -0.08056 D54 3.04332 0.00042 0.00278 0.00138 0.00416 3.04748 D55 -3.13752 -0.00012 0.00080 -0.00253 -0.00173 -3.13925 D56 -0.01181 0.00041 0.00398 -0.00337 0.00060 -0.01121 D57 -3.06537 -0.00020 -0.00274 -0.00172 -0.00445 -3.06982 D58 0.07534 -0.00011 -0.00154 -0.00389 -0.00543 0.06992 D59 -0.01479 -0.00023 -0.00395 0.00320 -0.00075 -0.01554 D60 3.12592 -0.00015 -0.00275 0.00103 -0.00173 3.12420 D61 -3.13297 0.00026 0.00170 0.00096 0.00267 -3.13031 D62 0.02543 -0.00030 -0.00164 0.00185 0.00021 0.02563 D63 3.10561 0.00013 0.00079 -0.00056 0.00023 3.10583 D64 -0.01372 0.00004 -0.00066 -0.00021 -0.00087 -0.01459 D65 0.95193 0.00035 -0.00409 0.00424 0.00011 0.95204 D66 3.01961 0.00022 -0.00547 0.00500 -0.00043 3.01917 D67 -1.10793 0.00020 -0.00378 0.00434 0.00055 -1.10737 D68 3.05655 0.00012 -0.00055 0.00315 0.00257 3.05913 D69 -1.15895 -0.00002 -0.00193 0.00391 0.00203 -1.15692 D70 0.99670 -0.00003 -0.00024 0.00325 0.00301 0.99972 D71 -1.10115 0.00012 -0.00203 0.00463 0.00256 -1.09859 D72 0.96653 -0.00002 -0.00341 0.00539 0.00202 0.96855 D73 3.12218 -0.00004 -0.00172 0.00473 0.00300 3.12519 D74 2.52292 0.00012 -0.00700 0.00233 -0.00468 2.51823 D75 0.47876 -0.00001 -0.00724 0.00120 -0.00606 0.47270 D76 -1.55891 0.00005 -0.00701 0.00189 -0.00514 -1.56405 D77 -1.66421 0.00022 -0.00557 0.00159 -0.00397 -1.66818 D78 2.57482 0.00009 -0.00581 0.00047 -0.00535 2.56948 D79 0.53715 0.00014 -0.00558 0.00116 -0.00442 0.53272 D80 0.43347 0.00017 -0.00722 0.00159 -0.00565 0.42782 D81 -1.61068 0.00004 -0.00746 0.00047 -0.00702 -1.61771 D82 2.63483 0.00010 -0.00723 0.00116 -0.00610 2.62873 D83 -1.53000 -0.00013 0.00985 -0.00406 0.00576 -1.52425 D84 0.49688 -0.00003 0.00978 -0.00313 0.00663 0.50351 D85 2.59361 -0.00003 0.00866 -0.00323 0.00541 2.59902 D86 2.64210 -0.00012 0.00953 -0.00441 0.00511 2.64721 D87 -1.61419 -0.00002 0.00946 -0.00348 0.00598 -1.60821 D88 0.48254 -0.00002 0.00834 -0.00357 0.00476 0.48729 D89 0.49339 -0.00006 0.00730 -0.00370 0.00361 0.49700 D90 2.52028 0.00004 0.00723 -0.00277 0.00448 2.52476 D91 -1.66617 0.00004 0.00611 -0.00286 0.00326 -1.66292 D92 -0.67669 -0.00016 -0.00092 -0.00026 -0.00118 -0.67786 D93 -2.69196 -0.00020 -0.00091 -0.00014 -0.00109 -2.69305 D94 1.48742 -0.00017 0.00024 -0.00031 -0.00009 1.48734 D95 1.43738 0.00002 -0.00136 0.00112 -0.00028 1.43710 D96 -0.57790 -0.00002 -0.00134 0.00124 -0.00019 -0.57809 D97 -2.68170 0.00001 -0.00020 0.00107 0.00081 -2.68089 D98 -2.82717 -0.00004 -0.00036 -0.00089 -0.00125 -2.82842 D99 1.44074 -0.00008 -0.00035 -0.00076 -0.00116 1.43958 D100 -0.66306 -0.00006 0.00079 -0.00093 -0.00016 -0.66322 D101 -3.13127 0.00005 -0.00073 0.00033 -0.00041 -3.13167 D102 0.02228 -0.00005 -0.00066 0.00037 -0.00028 0.02200 D103 -0.01262 0.00014 0.00077 -0.00004 0.00072 -0.01190 D104 3.14093 0.00005 0.00084 0.00000 0.00084 -3.14141 D105 0.02614 -0.00004 0.00158 -0.00147 0.00011 0.02625 D106 -3.12723 0.00006 0.00150 -0.00152 -0.00001 -3.12724 D107 -3.11449 -0.00013 0.00030 0.00087 0.00117 -3.11333 D108 0.01532 -0.00004 0.00022 0.00083 0.00104 0.01636 Item Value Threshold Converged? Maximum Force 0.011818 0.002500 NO RMS Force 0.002007 0.001667 NO Maximum Displacement 0.223758 0.010000 NO RMS Displacement 0.067373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888912 0.000000 3 P 2.908792 4.162380 0.000000 4 O 1.636209 1.647727 3.316423 0.000000 5 O 1.626936 3.372232 1.646798 2.546254 0.000000 6 O 4.055820 1.584514 5.371257 2.522714 4.785382 7 O 1.570880 4.123692 3.223137 2.536529 2.554165 8 O 3.154172 1.583439 5.093119 2.550001 3.864097 9 O 4.073795 5.497138 1.592313 4.786660 2.559287 10 O 3.706351 3.740160 1.583638 3.478012 2.550345 11 O 9.573800 7.180520 10.205357 7.945121 10.176747 12 O 8.038060 6.062941 8.241785 6.439831 8.506289 13 O 6.336480 4.344770 7.570406 4.781396 7.248952 14 O 1.478543 3.274967 4.145917 2.569678 2.576405 15 O 3.552421 1.489484 3.724189 2.574555 3.318292 16 O 3.142263 4.727812 1.483618 3.486068 2.548675 17 O 10.254373 7.978854 11.539827 8.734496 11.170000 18 N 10.469276 8.555111 12.598491 9.371211 11.650827 19 N 8.103168 5.931481 9.650675 6.651576 9.112112 20 N 10.126618 7.974169 11.883982 8.785290 11.203686 21 C 5.284808 2.664555 6.033971 3.694591 5.755759 22 C 7.713350 5.564219 8.906487 6.156371 8.601865 23 C 6.001989 3.815602 6.720077 4.368956 6.620195 24 C 8.258593 5.817464 9.034742 6.638021 8.892386 25 C 7.437056 5.122439 7.833302 5.802755 7.902388 26 C 9.520430 7.299526 11.047272 8.073259 10.520937 27 C 9.538665 7.529350 11.528011 8.329725 10.686961 28 C 7.360670 5.338441 9.222871 6.050877 8.477736 29 C 8.135343 6.228639 10.212683 6.978489 9.313419 30 H 2.135848 4.406316 2.665540 2.823287 2.552787 31 H 2.585975 2.172986 4.857540 2.521778 3.424941 32 H 4.561550 5.592220 2.165057 5.158611 2.948282 33 H 3.439008 2.842475 2.202740 2.910104 2.561958 34 H 10.040309 7.670372 10.892049 8.434285 10.756125 35 H 8.956401 6.895662 9.210442 7.346806 9.452512 36 H 11.426004 9.469559 13.506387 10.289506 12.601366 37 H 10.312430 8.586195 12.599003 9.343349 11.547009 38 H 5.280626 2.720053 5.501507 3.756878 5.440017 39 H 5.999145 3.202730 6.882930 4.485299 6.473816 40 H 8.327050 6.405261 9.491553 6.796488 9.269171 41 H 5.598347 3.848033 6.118450 4.007491 6.189218 42 H 8.292384 5.649312 9.127745 6.705341 8.872090 43 H 7.623312 5.166621 7.721299 6.016847 7.876914 44 H 6.282848 4.349301 8.182516 4.980497 7.418392 45 H 7.827699 6.135590 10.104365 6.844047 9.059237 6 7 8 9 10 6 O 0.000000 7 O 4.967214 0.000000 8 O 2.496900 4.553133 0.000000 9 O 6.826940 4.349176 6.232982 0.000000 10 O 4.844692 4.366052 4.909205 2.508126 0.000000 11 O 5.710440 10.079202 8.001044 11.662351 9.270832 12 O 4.784002 8.312013 7.270246 9.700026 7.385095 13 O 2.784451 6.766935 5.084935 9.125437 7.036011 14 O 4.448348 2.629390 2.767655 5.048278 4.849569 15 O 2.599813 4.809175 2.643034 4.874420 2.819070 16 O 5.649166 2.722769 5.752515 2.576873 2.654245 17 O 6.424360 10.766656 8.351490 13.054365 10.817938 18 N 7.366452 11.175921 8.055933 14.008218 12.182557 19 N 4.400156 8.674246 6.180904 11.166010 9.074617 20 N 6.545537 10.748184 7.905166 13.367893 11.314952 21 C 1.453148 6.135152 3.712606 7.459511 5.179856 22 C 3.981508 8.171616 6.187644 10.445029 8.265808 23 C 2.415288 6.519945 4.905744 8.232663 5.976491 24 C 4.333902 8.846454 6.600658 10.501863 8.146142 25 C 3.793827 7.956893 6.215197 9.281220 6.893755 26 C 5.781145 10.089746 7.486483 12.555685 10.415360 27 C 6.231576 10.213266 7.222878 12.976525 11.068172 28 C 3.949039 8.005540 5.290574 10.706550 8.785420 29 C 5.004215 8.831704 5.865219 11.649025 9.834424 30 H 5.231750 0.999162 5.111061 3.815639 3.881500 31 H 3.256601 4.000266 0.994475 5.901570 4.972153 32 H 6.972838 5.088278 6.287707 0.972222 2.502158 33 H 3.960078 4.356537 4.057128 3.298985 0.998132 34 H 6.145467 10.538500 8.343926 12.375488 10.023218 35 H 5.548436 9.242603 8.023708 10.661647 8.323181 36 H 8.227455 12.102840 9.026848 14.932449 13.053339 37 H 7.518654 11.020051 7.925544 13.974082 12.283255 38 H 2.095002 6.168672 3.996875 6.843243 4.438588 39 H 2.056276 6.980733 3.878796 8.240145 5.970325 40 H 4.835477 8.606395 7.081043 11.056281 8.923003 41 H 2.689325 5.904206 5.118530 7.658082 5.488989 42 H 4.249789 9.058299 6.270888 10.538157 8.168429 43 H 4.049389 8.268906 6.311301 9.072064 6.602258 44 H 2.994053 6.931226 4.350947 9.668349 7.814959 45 H 5.120366 8.567084 5.515828 11.485708 9.838557 11 12 13 14 15 11 O 0.000000 12 O 2.623246 0.000000 13 O 3.563278 3.035839 0.000000 14 O 10.111368 8.891909 6.806237 0.000000 15 O 7.485753 6.247852 5.183568 4.123114 0.000000 16 O 10.179329 8.022648 7.445327 4.557435 4.605412 17 O 2.673140 4.806452 4.074479 10.476357 8.666209 18 N 6.863175 8.488333 6.194517 10.046408 9.603398 19 N 3.358287 4.456074 2.351976 8.233523 6.820010 20 N 4.690740 6.519488 4.732871 10.025938 8.882958 21 C 4.556779 3.697743 2.434860 5.811168 3.009916 22 C 2.484297 2.997283 1.409932 8.107369 6.301512 23 C 3.603363 2.393113 1.440874 6.672747 4.287218 24 C 1.401742 2.415014 2.379633 8.742473 6.203312 25 C 2.394766 1.409675 2.376651 8.137437 5.308419 26 C 3.399213 5.178988 3.665122 9.606268 8.122451 27 C 5.616501 7.136870 4.864045 9.269188 8.554944 28 C 4.620857 5.368886 2.663325 7.292276 6.410543 29 C 5.642800 6.679351 4.021545 7.841012 7.345651 30 H 10.095722 8.133719 6.948900 3.436240 4.849208 31 H 8.868933 8.012231 5.783856 1.860550 3.181063 32 H 11.744999 9.882971 9.371981 5.403998 4.759731 33 H 8.535466 6.826408 6.275628 4.454056 1.823961 34 H 0.987016 3.441411 3.823790 10.477206 8.108248 35 H 2.001426 0.977532 3.531949 9.756315 7.090512 36 H 7.097034 8.924839 6.849820 11.037185 10.482135 37 H 7.674858 9.118584 6.612621 9.765489 9.708196 38 H 5.046701 3.893146 3.382678 5.957106 2.501665 39 H 4.337711 4.132137 2.742423 6.313224 3.512164 40 H 2.559989 2.999121 2.066180 8.791301 7.169998 41 H 4.326109 2.457278 2.050047 6.465730 4.291381 42 H 2.081119 3.347563 2.874147 8.642912 5.970484 43 H 2.889299 2.081386 3.300789 8.342863 5.051008 44 H 4.950534 5.167991 2.205863 6.256724 5.509239 45 H 6.634332 7.480270 4.649110 7.352546 7.334531 16 17 18 19 20 16 O 0.000000 17 O 11.494135 0.000000 18 N 12.743440 4.572985 0.000000 19 N 9.648270 2.287355 4.057664 0.000000 20 N 11.935761 2.286740 2.286738 2.386809 0.000000 21 C 6.327560 5.713117 7.426829 4.038492 6.243049 22 C 8.809228 2.689417 5.535721 1.483216 3.715599 23 C 6.696657 4.921954 7.349824 3.485919 5.840609 24 C 9.076900 2.927936 6.351175 2.545298 4.402477 25 C 7.837720 4.402667 7.646627 3.694614 5.822941 26 C 11.048552 1.238118 3.542974 1.425470 1.355760 27 C 11.631044 3.474298 1.359224 2.698772 1.325526 28 C 9.282074 3.528274 3.623988 1.360288 2.768755 29 C 10.329192 4.027399 2.417053 2.364835 2.425539 30 H 1.826516 11.008915 11.781328 9.011247 11.185987 31 H 5.489491 9.156931 8.645178 6.936063 8.629676 32 H 3.390788 13.193292 14.136362 11.339308 13.504776 33 H 3.215078 9.990897 11.253415 8.218276 10.416901 34 H 10.847409 1.769117 6.174080 3.015941 3.931281 35 H 8.999490 4.332784 8.378183 4.461964 6.274917 36 H 13.625885 4.627241 1.010483 4.596858 2.437994 37 H 12.756598 5.470276 1.008102 4.664917 3.201404 38 H 5.913703 6.553401 8.450234 5.053430 7.232696 39 H 7.298227 5.268853 6.759236 3.663938 5.639796 40 H 9.239757 2.604923 5.882503 2.087227 3.936589 41 H 5.911864 5.745719 8.209117 4.340747 6.722185 42 H 9.339648 3.125161 5.980692 2.608059 4.211921 43 H 7.884660 5.102018 8.263306 4.490117 6.496239 44 H 8.236586 4.359023 4.559335 2.072616 3.848193 45 H 10.268468 5.110519 2.704086 3.351234 3.404198 21 22 23 24 25 21 C 0.000000 22 C 3.348934 0.000000 23 C 1.522178 2.352928 0.000000 24 C 3.226362 1.551647 2.397251 0.000000 25 C 2.542197 2.400278 1.532707 1.541236 0.000000 26 C 5.296200 2.476761 4.702345 3.123845 4.551574 27 C 6.202162 4.177413 6.025715 5.039528 6.311612 28 C 4.019205 2.487702 3.838101 3.598357 4.479993 29 C 5.203181 3.736255 5.176864 4.754013 5.770633 30 H 6.231489 8.355868 6.539824 8.920259 7.890108 31 H 4.569824 6.952387 5.661152 7.469826 7.040889 32 H 7.512515 10.643510 8.407828 10.586079 9.378806 33 H 4.300972 7.481553 5.236419 7.358643 6.191644 34 H 5.124237 2.512700 4.191398 1.909897 3.205198 35 H 4.411468 3.086656 3.140344 2.334710 1.909404 36 H 8.183925 6.034764 8.009008 6.773457 8.158841 37 H 7.761628 6.134796 7.786045 7.046259 8.246297 38 H 1.093159 4.249260 2.165684 3.846490 2.851226 39 H 1.094343 3.280469 2.179133 2.997973 2.782739 40 H 4.258484 1.095811 3.024553 2.180857 2.913588 41 H 2.154433 3.126101 1.093790 3.299427 2.172077 42 H 3.126272 2.175398 2.828230 1.101814 2.185484 43 H 2.630614 3.357830 2.201279 2.201338 1.101558 44 H 3.328442 2.630802 3.286074 3.745189 4.257743 45 H 5.577369 4.617147 5.748073 5.648436 6.525445 26 27 28 29 30 26 C 0.000000 27 C 2.324494 0.000000 28 C 2.425823 2.376287 0.000000 29 C 2.791313 1.431425 1.361072 0.000000 30 H 10.427315 10.749858 8.471015 9.399555 0.000000 31 H 8.257402 7.873248 5.972762 6.476982 4.670555 32 H 12.703072 13.119883 10.891593 11.814836 4.631286 33 H 9.550844 10.153027 7.902871 8.928256 4.056564 34 H 2.692070 4.983810 4.355848 5.218775 10.627563 35 H 4.920290 7.053255 5.554776 6.791587 9.088086 36 H 3.791626 2.028375 4.400987 3.312466 12.686038 37 H 4.372378 2.064479 3.968343 2.630342 11.692710 38 H 6.248042 7.237398 5.100549 6.265145 6.126861 39 H 4.795607 5.589036 3.634073 4.686276 7.160307 40 H 2.681957 4.560042 3.163537 4.297739 8.751315 41 H 5.571414 6.885267 4.630991 5.975571 5.809703 42 H 3.119929 4.742485 3.463397 4.468489 9.192420 43 H 5.278482 6.969816 5.204247 6.434509 8.147544 44 H 3.376599 3.395076 1.082370 2.158281 7.402070 45 H 3.874229 2.209777 2.131743 1.083145 9.225831 31 32 33 34 35 31 H 0.000000 32 H 6.029239 0.000000 33 H 4.251502 3.234668 0.000000 34 H 9.199881 12.478293 9.256322 0.000000 35 H 8.800433 10.824088 7.746450 2.805126 0.000000 36 H 9.635565 15.058066 12.124863 6.314037 8.711224 37 H 8.423724 14.118241 11.360961 7.035368 9.089622 38 H 4.817467 6.816926 3.587208 5.747410 4.663487 39 H 4.831018 8.209717 5.035016 4.807439 4.662054 40 H 7.782586 11.319595 8.206194 2.444014 2.918768 41 H 5.742109 7.924410 4.880967 4.955399 3.368800 42 H 7.199368 10.538919 7.309912 2.414006 3.312937 43 H 7.179249 9.064661 5.901042 3.786528 2.496918 44 H 5.001374 9.881280 6.950066 4.881844 5.540209 45 H 6.018398 11.655995 8.935523 6.265084 7.683359 36 37 38 39 40 36 H 0.000000 37 H 1.730411 0.000000 38 H 9.195072 8.793636 0.000000 39 H 7.499525 7.129895 1.781435 0.000000 40 H 6.266888 6.514028 5.096516 4.322729 0.000000 41 H 8.878994 8.597518 2.482771 3.076603 3.529495 42 H 6.436044 6.666792 3.738038 2.538772 3.036254 43 H 8.779036 8.867560 2.563700 2.759206 3.960560 44 H 5.399217 4.755874 4.415710 3.144754 3.382394 45 H 3.699450 2.501473 6.616934 5.090988 5.213079 41 42 43 44 45 41 H 0.000000 42 H 3.871933 0.000000 43 H 2.779677 2.428166 0.000000 44 H 3.962619 3.673506 4.962392 0.000000 45 H 6.480279 5.312824 7.145732 2.519454 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.769652 -1.522405 0.709808 2 15 0 -1.563621 -0.588930 -0.905080 3 15 0 -5.372861 0.806515 0.026493 4 8 0 -2.418539 -0.622993 0.503095 5 8 0 -4.860012 -0.740381 -0.210233 6 8 0 -0.111959 -0.181228 -0.418109 7 8 0 -4.192975 -1.260698 2.199765 8 8 0 -1.419115 -2.113207 -1.308789 9 8 0 -6.864384 0.818343 -0.530893 10 8 0 -4.553208 1.655081 -1.029922 11 8 0 4.572973 3.078577 -0.233167 12 8 0 2.274380 3.775482 0.821449 13 8 0 2.143540 0.744301 0.926989 14 8 0 -3.556947 -2.913475 0.256189 15 8 0 -2.201629 0.347816 -1.871524 16 8 0 -5.271850 1.130548 1.470765 17 8 0 6.162070 0.997093 0.303370 18 7 0 6.453369 -3.521121 -0.339340 19 7 0 4.218540 -0.207620 0.361291 20 7 0 6.329297 -1.264275 0.007679 21 6 0 0.582702 0.989908 -0.925578 22 6 0 3.504113 1.044324 0.710806 23 6 0 1.287516 1.675244 0.236565 24 6 0 3.554440 2.129569 -0.397039 25 6 0 2.191555 2.826561 -0.217720 26 6 0 5.633901 -0.119353 0.216638 27 6 0 5.692905 -2.423190 -0.086889 28 6 0 3.577474 -1.404575 0.279327 29 6 0 4.272590 -2.549677 0.038348 30 1 0 -4.581415 -0.345214 2.296348 31 1 0 -2.131908 -2.686249 -0.918237 32 1 0 -6.908204 0.948013 -1.493432 33 1 0 -3.691754 1.247608 -1.326791 34 1 0 5.378610 2.550233 -0.018687 35 1 0 3.190270 4.114262 0.777375 36 1 0 7.455891 -3.406320 -0.285989 37 1 0 6.075665 -4.447716 -0.216734 38 1 0 -0.130149 1.669008 -1.400620 39 1 0 1.293452 0.634645 -1.678046 40 1 0 3.961677 1.430991 1.628371 41 1 0 0.548539 2.031772 0.959875 42 1 0 3.607681 1.635160 -1.380257 43 1 0 1.842799 3.287618 -1.155390 44 1 0 2.504647 -1.371660 0.418910 45 1 0 3.765843 -3.503672 -0.041043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727825 0.0585411 0.0515468 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3740.2654373793 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31138953 A.U. after 12 cycles Convg = 0.4174D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012665381 RMS 0.002105286 Step number 61 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D-01 RLast= 2.75D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00135 0.00440 0.00462 0.00582 0.00888 Eigenvalues --- 0.01065 0.01222 0.01363 0.01871 0.02272 Eigenvalues --- 0.02364 0.02509 0.02557 0.02644 0.02715 Eigenvalues --- 0.02881 0.02908 0.03242 0.03409 0.03774 Eigenvalues --- 0.03854 0.04063 0.04427 0.04717 0.05189 Eigenvalues --- 0.05336 0.05365 0.05604 0.05899 0.05952 Eigenvalues --- 0.06141 0.06368 0.06407 0.06781 0.07362 Eigenvalues --- 0.07631 0.07829 0.09148 0.11902 0.12033 Eigenvalues --- 0.12595 0.13832 0.14039 0.14451 0.14507 Eigenvalues --- 0.15149 0.15538 0.15909 0.15940 0.15994 Eigenvalues --- 0.15999 0.16059 0.16122 0.16260 0.16740 Eigenvalues --- 0.17029 0.17244 0.17521 0.18545 0.18739 Eigenvalues --- 0.19034 0.19573 0.19715 0.20271 0.20626 Eigenvalues --- 0.22394 0.22582 0.22626 0.23055 0.23486 Eigenvalues --- 0.24513 0.24664 0.24920 0.25042 0.25233 Eigenvalues --- 0.26312 0.27401 0.28692 0.29905 0.29953 Eigenvalues --- 0.32464 0.33759 0.33985 0.34236 0.34327 Eigenvalues --- 0.34382 0.34588 0.35730 0.38099 0.39432 Eigenvalues --- 0.39632 0.41987 0.42922 0.44976 0.47661 Eigenvalues --- 0.48471 0.49256 0.50262 0.51538 0.52709 Eigenvalues --- 0.53140 0.55381 0.56495 0.57166 0.60520 Eigenvalues --- 0.61066 0.61742 0.65256 0.67550 0.70029 Eigenvalues --- 0.72420 0.77016 0.77158 0.78024 0.80525 Eigenvalues --- 0.84868 0.87568 0.91577 0.92757 0.96935 Eigenvalues --- 0.98011 0.99725 0.99910 1.00859 1.03499 Eigenvalues --- 1.09878 1.21531 2.34649 5.895201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.93576 -0.56145 -0.05343 -1.03870 0.51494 DIIS coeff's: 0.44223 -0.32183 0.11891 0.05766 -0.07678 DIIS coeff's: 0.02211 0.05723 -0.11067 -0.16324 0.17725 Cosine: 0.445 > 0.000 Length: 0.802 GDIIS step was calculated using 15 of the last 15 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.06274254 RMS(Int)= 0.00061180 Iteration 2 RMS(Cart)= 0.00354637 RMS(Int)= 0.00001849 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00001843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09199 -0.00319 -0.00397 -0.00048 -0.00445 3.08754 R2 3.07446 -0.00242 0.00045 0.00043 0.00088 3.07535 R3 2.96853 0.00030 0.00069 -0.00016 0.00053 2.96907 R4 2.79404 0.00002 0.00064 -0.00009 0.00055 2.79459 R5 3.11375 -0.00474 0.00520 0.00047 0.00567 3.11942 R6 2.99430 -0.00015 -0.00049 0.00005 -0.00044 2.99386 R7 2.99227 0.00084 -0.00287 0.00062 -0.00224 2.99002 R8 2.81472 0.00251 -0.00065 0.00026 -0.00039 2.81433 R9 3.11200 -0.00266 -0.00342 -0.00055 -0.00397 3.10803 R10 3.00904 -0.00022 0.00120 0.00000 0.00121 3.01024 R11 2.99264 0.00306 0.00150 -0.00017 0.00133 2.99397 R12 2.80363 0.00071 0.00033 0.00013 0.00046 2.80409 R13 2.74605 0.00029 0.00073 -0.00003 0.00070 2.74675 R14 1.88814 0.00068 0.00066 0.00023 0.00089 1.88903 R15 1.87929 -0.00043 0.00077 -0.00022 0.00055 1.87984 R16 1.83723 0.00017 0.00009 -0.00008 0.00001 1.83725 R17 1.88620 0.00198 0.00068 0.00025 0.00093 1.88713 R18 2.64891 -0.00029 0.00003 -0.00056 -0.00053 2.64838 R19 1.86519 0.00012 0.00059 -0.00036 0.00023 1.86542 R20 2.66390 -0.00004 -0.00062 0.00005 -0.00058 2.66333 R21 1.84727 -0.00009 -0.00045 0.00023 -0.00023 1.84704 R22 2.66439 0.00029 -0.00051 0.00023 -0.00029 2.66410 R23 2.72286 0.00004 0.00049 -0.00014 0.00035 2.72321 R24 2.33970 0.00065 0.00072 -0.00009 0.00064 2.34034 R25 2.56856 0.00010 -0.00009 -0.00011 -0.00020 2.56836 R26 1.90954 0.00009 0.00009 -0.00010 -0.00001 1.90953 R27 1.90504 0.00009 0.00010 -0.00010 0.00000 1.90504 R28 2.80287 0.00011 0.00123 -0.00050 0.00073 2.80360 R29 2.69375 -0.00009 -0.00100 0.00032 -0.00068 2.69307 R30 2.57057 0.00009 -0.00065 0.00021 -0.00043 2.57014 R31 2.56201 -0.00002 -0.00023 0.00010 -0.00013 2.56188 R32 2.50488 0.00005 0.00030 -0.00001 0.00029 2.50517 R33 2.87650 0.00027 0.00035 -0.00041 -0.00006 2.87644 R34 2.06577 0.00005 -0.00031 0.00015 -0.00016 2.06562 R35 2.06801 -0.00009 -0.00020 -0.00031 -0.00051 2.06749 R36 2.93219 0.00011 0.00032 -0.00033 -0.00001 2.93217 R37 2.07078 0.00004 -0.00018 -0.00008 -0.00025 2.07053 R38 2.89640 -0.00009 0.00058 -0.00032 0.00027 2.89666 R39 2.06696 0.00002 -0.00019 0.00011 -0.00007 2.06689 R40 2.91251 0.00011 0.00058 -0.00076 -0.00020 2.91232 R41 2.08213 -0.00003 0.00017 -0.00004 0.00013 2.08226 R42 2.08164 -0.00002 0.00002 0.00005 0.00006 2.08171 R43 2.70500 -0.00004 0.00000 -0.00004 -0.00004 2.70496 R44 2.57205 0.00012 0.00020 0.00004 0.00024 2.57229 R45 2.04538 0.00002 -0.00004 0.00008 0.00005 2.04543 R46 2.04685 0.00004 0.00011 -0.00007 0.00004 2.04689 A1 1.79031 -0.01267 -0.00263 0.00095 -0.00167 1.78864 A2 1.82428 -0.00198 0.00381 -0.00059 0.00323 1.82751 A3 1.93865 0.00672 -0.00008 -0.00131 -0.00139 1.93727 A4 1.85010 0.00759 -0.00109 0.00205 0.00097 1.85108 A5 1.95536 -0.00123 0.00074 -0.00106 -0.00032 1.95503 A6 2.07888 -0.00042 -0.00094 0.00018 -0.00075 2.07813 A7 1.79057 0.00146 0.00341 -0.00036 0.00307 1.79364 A8 1.81867 0.00189 -0.00016 -0.00093 -0.00107 1.81760 A9 1.92332 -0.00517 0.00012 0.00052 0.00063 1.92395 A10 1.81567 -0.00003 -0.00165 0.00081 -0.00083 1.81485 A11 2.01531 0.00082 -0.00041 0.00032 -0.00010 2.01521 A12 2.07039 0.00134 -0.00073 -0.00048 -0.00121 2.06918 A13 1.82179 0.00224 -0.00160 0.00065 -0.00095 1.82085 A14 1.81961 -0.00730 -0.00139 0.00024 -0.00116 1.81844 A15 1.90064 0.00162 0.00134 0.00032 0.00161 1.90225 A16 1.82071 0.00095 0.00283 -0.00023 0.00261 1.82332 A17 1.98550 -0.00014 0.00118 0.00035 0.00156 1.98705 A18 2.09107 0.00213 -0.00251 -0.00112 -0.00365 2.08742 A19 2.15050 -0.00517 -0.00658 -0.00123 -0.00781 2.14269 A20 2.18822 -0.01011 0.00755 0.00088 0.00844 2.19666 A21 2.13886 -0.00025 0.00195 -0.00003 0.00191 2.14077 A22 1.92740 -0.00044 0.00062 0.00088 0.00150 1.92890 A23 1.97051 -0.00020 0.00107 -0.00110 -0.00003 1.97049 A24 1.97118 0.00004 -0.00112 -0.00092 -0.00204 1.96914 A25 2.01126 0.00218 -0.00347 -0.00183 -0.00530 2.00596 A26 1.82977 -0.00036 0.00049 -0.00157 -0.00108 1.82869 A27 1.82875 0.00001 0.00161 -0.00143 0.00018 1.82894 A28 1.94158 0.00021 -0.00066 0.00032 -0.00022 1.94136 A29 2.04148 0.00002 0.00061 0.00030 0.00088 2.04237 A30 2.10627 0.00000 0.00038 0.00039 0.00075 2.10701 A31 2.05977 -0.00000 0.00038 0.00040 0.00076 2.06052 A32 2.03746 -0.00015 -0.00060 -0.00021 -0.00081 2.03665 A33 2.12931 0.00028 0.00082 0.00005 0.00087 2.13018 A34 2.11332 -0.00013 0.00011 0.00015 0.00027 2.11359 A35 2.09796 0.00004 -0.00029 0.00022 -0.00007 2.09788 A36 1.89398 0.00027 0.00300 0.00037 0.00337 1.89734 A37 1.91845 -0.00025 0.00068 -0.00038 0.00028 1.91873 A38 1.86394 0.00001 -0.00363 -0.00071 -0.00433 1.85961 A39 1.93266 -0.00006 0.00002 -0.00039 -0.00038 1.93228 A40 1.95023 -0.00004 0.00003 0.00086 0.00092 1.95115 A41 1.90328 0.00006 -0.00021 0.00024 0.00003 1.90331 A42 1.89793 0.00022 0.00135 0.00023 0.00157 1.89950 A43 1.86461 -0.00021 0.00139 -0.00070 0.00075 1.86535 A44 1.92798 -0.00007 -0.00038 0.00015 -0.00026 1.92772 A45 1.98940 -0.00002 -0.00249 0.00020 -0.00230 1.98711 A46 1.86924 -0.00008 -0.00022 -0.00023 -0.00045 1.86879 A47 1.91506 0.00016 0.00037 0.00037 0.00071 1.91577 A48 1.92840 0.00009 0.00149 -0.00052 0.00093 1.92933 A49 1.85139 -0.00016 -0.00129 0.00045 -0.00077 1.85062 A50 1.87037 0.00013 -0.00166 0.00088 -0.00080 1.86957 A51 1.96603 0.00006 -0.00047 -0.00031 -0.00082 1.96521 A52 1.91644 -0.00015 0.00087 -0.00038 0.00050 1.91694 A53 1.92800 0.00004 0.00095 -0.00002 0.00092 1.92892 A54 1.99722 0.00009 0.00000 -0.00066 -0.00069 1.99653 A55 1.89945 -0.00004 0.00090 -0.00064 0.00025 1.89970 A56 1.95304 -0.00005 -0.00030 0.00076 0.00047 1.95351 A57 1.77680 -0.00001 0.00001 0.00062 0.00065 1.77745 A58 1.90165 -0.00002 -0.00007 -0.00046 -0.00050 1.90116 A59 1.92781 0.00004 -0.00054 0.00038 -0.00017 1.92764 A60 1.89844 0.00006 -0.00034 0.00089 0.00057 1.89900 A61 1.91583 -0.00013 0.00066 -0.00094 -0.00030 1.91553 A62 1.94373 -0.00001 0.00063 -0.00033 0.00031 1.94404 A63 1.78888 0.00018 -0.00116 0.00043 -0.00072 1.78817 A64 1.96054 -0.00010 0.00013 0.00023 0.00032 1.96087 A65 1.95003 0.00001 -0.00005 -0.00021 -0.00026 1.94977 A66 2.06269 0.00012 -0.00029 0.00012 -0.00018 2.06250 A67 2.15734 -0.00021 -0.00004 0.00025 0.00020 2.15755 A68 2.06307 0.00010 0.00039 -0.00035 0.00003 2.06310 A69 2.03854 0.00000 -0.00005 -0.00001 -0.00006 2.03848 A70 2.09441 0.00005 0.00019 -0.00010 0.00009 2.09450 A71 2.15004 -0.00005 -0.00011 0.00011 -0.00001 2.15004 A72 2.10632 0.00008 0.00004 -0.00000 0.00004 2.10635 A73 2.01816 0.00007 -0.00014 0.00042 0.00028 2.01844 A74 2.15871 -0.00015 0.00010 -0.00042 -0.00032 2.15839 A75 2.03521 -0.00003 -0.00014 -0.00009 -0.00023 2.03497 A76 2.13605 0.00004 0.00002 0.00005 0.00008 2.13613 A77 2.11186 -0.00001 0.00012 0.00004 0.00016 2.11202 D1 -1.24056 0.01001 0.01964 0.00765 0.02727 -1.21329 D2 3.11470 0.00699 0.02046 0.00528 0.02574 3.14043 D3 0.85143 0.00453 0.01894 0.00633 0.02528 0.87671 D4 -1.09136 0.00823 -0.02461 -0.00553 -0.03014 -1.12150 D5 0.81710 0.00379 -0.02180 -0.00512 -0.02692 0.79018 D6 3.11148 0.00834 -0.02335 -0.00404 -0.02737 3.08411 D7 1.28245 -0.00578 0.01083 0.00722 0.01804 1.30049 D8 -0.60176 0.00618 0.01262 0.00565 0.01828 -0.58348 D9 -2.82410 0.00125 0.01332 0.00509 0.01842 -2.80568 D10 -2.70442 -0.00041 -0.00767 0.00110 -0.00656 -2.71098 D11 -0.81551 0.00066 -0.00832 0.00156 -0.00675 -0.82226 D12 1.42360 0.00040 -0.00922 0.00067 -0.00857 1.41503 D13 -2.14356 0.00295 0.06871 0.01138 0.08007 -2.06348 D14 2.24844 0.00043 0.06820 0.01224 0.08046 2.32890 D15 -0.05117 -0.00197 0.07093 0.01194 0.08287 0.03171 D16 0.42138 -0.00237 -0.01860 -0.00468 -0.02326 0.39812 D17 2.29168 -0.00015 -0.01546 -0.00511 -0.02058 2.27110 D18 -1.72446 0.00200 -0.01813 -0.00430 -0.02243 -1.74689 D19 -2.62180 -0.00003 0.01111 0.00334 0.01446 -2.60734 D20 1.75579 0.00076 0.00911 0.00327 0.01236 1.76815 D21 -0.49543 0.00190 0.01229 0.00428 0.01659 -0.47884 D22 -1.45868 0.00347 -0.04223 -0.00270 -0.04493 -1.50361 D23 0.44611 -0.00336 -0.04329 -0.00229 -0.04560 0.40050 D24 2.75509 0.00014 -0.04345 -0.00369 -0.04711 2.70798 D25 -0.42142 0.00103 0.03951 -0.00324 0.03622 -0.38520 D26 -2.32781 0.00086 0.04071 -0.00395 0.03674 -2.29107 D27 1.70882 -0.00151 0.03826 -0.00334 0.03499 1.74381 D28 2.42714 -0.00017 -0.07251 -0.01356 -0.08605 2.34109 D29 0.31128 -0.00012 -0.07480 -0.01308 -0.08787 0.22341 D30 -1.75109 -0.00006 -0.07281 -0.01274 -0.08558 -1.83667 D31 0.80659 0.00021 0.00942 -0.00339 0.00602 0.81261 D32 2.78051 0.00022 0.00999 -0.00340 0.00660 2.78711 D33 -1.36730 0.00021 0.00973 -0.00287 0.00686 -1.36044 D34 2.51999 0.00005 -0.00229 -0.00040 -0.00267 2.51732 D35 0.57557 -0.00012 -0.00108 -0.00089 -0.00197 0.57360 D36 -1.59329 -0.00003 -0.00193 0.00029 -0.00165 -1.59494 D37 -2.32164 -0.00007 0.01502 -0.00363 0.01139 -2.31025 D38 -0.16711 -0.00009 0.01366 -0.00368 0.00999 -0.15712 D39 1.91496 -0.00006 0.01470 -0.00357 0.01114 1.92610 D40 1.92001 0.00014 -0.01519 0.00430 -0.01088 1.90913 D41 -0.21582 0.00012 -0.01469 0.00470 -0.00994 -0.22576 D42 -2.27574 0.00009 -0.01428 0.00407 -0.01023 -2.28597 D43 0.17125 -0.00005 -0.00036 -0.00111 -0.00148 0.16977 D44 -2.99080 0.00001 0.00082 -0.00120 -0.00039 -2.99119 D45 2.89678 0.00001 0.00314 0.00184 0.00499 2.90177 D46 -0.26527 0.00007 0.00432 0.00176 0.00608 -0.25919 D47 -3.05193 0.00036 0.00323 0.00330 0.00656 -3.04537 D48 1.15331 0.00048 0.00210 0.00390 0.00598 1.15929 D49 -0.96827 0.00035 0.00340 0.00347 0.00686 -0.96141 D50 0.00594 0.00033 0.00790 0.00322 0.01115 0.01709 D51 -2.07201 0.00045 0.00677 0.00382 0.01057 -2.06143 D52 2.08961 0.00031 0.00806 0.00339 0.01145 2.10105 D53 -0.08056 -0.00009 0.00099 0.00024 0.00123 -0.07932 D54 3.04748 0.00032 0.00439 0.00117 0.00556 3.05304 D55 -3.13925 -0.00008 -0.00366 0.00033 -0.00334 3.14060 D56 -0.01121 0.00034 -0.00026 0.00125 0.00099 -0.01022 D57 -3.06982 -0.00014 -0.00541 0.00024 -0.00516 -3.07498 D58 0.06992 -0.00007 -0.00573 -0.00055 -0.00627 0.06365 D59 -0.01554 -0.00018 -0.00055 0.00014 -0.00042 -0.01595 D60 3.12420 -0.00010 -0.00088 -0.00065 -0.00153 3.12267 D61 -3.13031 0.00018 0.00454 -0.00057 0.00398 -3.12633 D62 0.02563 -0.00026 0.00095 -0.00155 -0.00060 0.02503 D63 3.10583 0.00011 0.00036 0.00044 0.00081 3.10664 D64 -0.01459 0.00005 -0.00086 0.00053 -0.00033 -0.01492 D65 0.95204 0.00026 -0.00088 -0.00008 -0.00097 0.95106 D66 3.01917 0.00015 -0.00180 -0.00006 -0.00185 3.01733 D67 -1.10737 0.00014 -0.00026 -0.00060 -0.00086 -1.10824 D68 3.05913 0.00009 0.00186 -0.00055 0.00130 3.06042 D69 -1.15692 -0.00002 0.00094 -0.00054 0.00042 -1.15650 D70 0.99972 -0.00003 0.00248 -0.00108 0.00141 1.00112 D71 -1.09859 0.00010 0.00165 0.00007 0.00170 -1.09689 D72 0.96855 -0.00001 0.00073 0.00008 0.00082 0.96937 D73 3.12519 -0.00002 0.00227 -0.00046 0.00181 3.12699 D74 2.51823 -0.00002 -0.00595 0.00060 -0.00536 2.51287 D75 0.47270 -0.00001 -0.00701 0.00129 -0.00574 0.46696 D76 -1.56405 -0.00004 -0.00640 0.00074 -0.00567 -1.56971 D77 -1.66818 0.00010 -0.00480 0.00052 -0.00428 -1.67246 D78 2.56948 0.00011 -0.00586 0.00121 -0.00466 2.56482 D79 0.53272 0.00008 -0.00524 0.00066 -0.00458 0.52814 D80 0.42782 0.00010 -0.00650 0.00062 -0.00589 0.42194 D81 -1.61771 0.00011 -0.00756 0.00132 -0.00626 -1.62397 D82 2.62873 0.00009 -0.00695 0.00077 -0.00619 2.62254 D83 -1.52425 -0.00003 0.00922 -0.00314 0.00605 -1.51819 D84 0.50351 -0.00007 0.00926 -0.00364 0.00560 0.50911 D85 2.59902 0.00000 0.00857 -0.00352 0.00503 2.60404 D86 2.64721 -0.00007 0.00851 -0.00261 0.00589 2.65310 D87 -1.60821 -0.00011 0.00855 -0.00311 0.00544 -1.60278 D88 0.48729 -0.00004 0.00786 -0.00299 0.00486 0.49216 D89 0.49700 0.00005 0.00701 -0.00187 0.00514 0.50214 D90 2.52476 0.00001 0.00705 -0.00237 0.00469 2.52945 D91 -1.66292 0.00008 0.00636 -0.00225 0.00411 -1.65880 D92 -0.67786 -0.00003 -0.00229 0.00282 0.00053 -0.67733 D93 -2.69305 -0.00013 -0.00158 0.00198 0.00037 -2.69268 D94 1.48734 -0.00013 -0.00102 0.00157 0.00054 1.48787 D95 1.43710 0.00005 -0.00188 0.00210 0.00020 1.43729 D96 -0.57809 -0.00005 -0.00117 0.00126 0.00003 -0.57806 D97 -2.68089 -0.00005 -0.00061 0.00085 0.00020 -2.68069 D98 -2.82842 0.00003 -0.00215 0.00205 -0.00010 -2.82852 D99 1.43958 -0.00007 -0.00144 0.00121 -0.00027 1.43931 D100 -0.66322 -0.00007 -0.00089 0.00079 -0.00010 -0.66332 D101 -3.13167 0.00005 -0.00121 0.00094 -0.00027 -3.13194 D102 0.02200 -0.00003 -0.00095 0.00066 -0.00028 0.02172 D103 -0.01190 0.00012 0.00006 0.00084 0.00090 -0.01100 D104 -3.14141 0.00003 0.00032 0.00057 0.00089 -3.14052 D105 0.02625 -0.00004 0.00064 -0.00114 -0.00049 0.02576 D106 -3.12724 0.00004 0.00038 -0.00087 -0.00048 -3.12772 D107 -3.11333 -0.00013 0.00100 -0.00029 0.00072 -3.11261 D108 0.01636 -0.00005 0.00074 -0.00002 0.00073 0.01709 Item Value Threshold Converged? Maximum Force 0.012665 0.002500 NO RMS Force 0.002105 0.001667 NO Maximum Displacement 0.189069 0.010000 NO RMS Displacement 0.061769 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883369 0.000000 3 P 2.913646 4.161690 0.000000 4 O 1.633855 1.650726 3.337876 0.000000 5 O 1.627403 3.346102 1.644699 2.543074 0.000000 6 O 4.056712 1.584281 5.386635 2.528001 4.768752 7 O 1.571163 4.125228 3.221400 2.538027 2.555702 8 O 3.147695 1.582253 5.079914 2.550411 3.831024 9 O 4.071733 5.484330 1.592952 4.800895 2.557175 10 O 3.716431 3.747448 1.584342 3.503820 2.548065 11 O 9.497148 7.175501 10.103997 7.868588 10.084922 12 O 7.903626 6.027526 8.096761 6.323411 8.361428 13 O 6.266237 4.330667 7.508701 4.710371 7.171352 14 O 1.478835 3.275272 4.147011 2.566709 2.576757 15 O 3.542255 1.489277 3.706993 2.577472 3.282735 16 O 3.148854 4.742179 1.483862 3.515552 2.548577 17 O 10.215219 7.987238 11.479869 8.683577 11.116463 18 N 10.525685 8.580606 12.622123 9.387258 11.681855 19 N 8.082068 5.938612 9.616238 6.615372 9.075094 20 N 10.135701 7.992269 11.867466 8.768358 11.193082 21 C 5.255758 2.666059 6.003572 3.663972 5.709710 22 C 7.651985 5.557844 8.839773 6.090898 8.529355 23 C 5.913333 3.789088 6.635788 4.283524 6.521242 24 C 8.197473 5.816075 8.953800 6.573147 8.815658 25 C 7.344303 5.103753 7.725797 5.715895 7.795215 26 C 9.502899 7.311606 11.009619 8.038092 10.486981 27 C 9.573658 7.550124 11.535526 8.331942 10.698720 28 C 7.370975 5.348565 9.218164 6.039185 8.467403 29 C 8.176921 6.246749 10.230164 6.988049 9.330037 30 H 2.137475 4.411926 2.659920 2.835908 2.550198 31 H 2.577997 2.172108 4.850422 2.515379 3.403308 32 H 4.579522 5.585651 2.164300 5.181212 2.966660 33 H 3.448065 2.851889 2.200307 2.939589 2.546969 34 H 9.975306 7.669456 10.802742 8.365492 10.675838 35 H 8.828647 6.866341 9.067044 7.235180 9.313610 36 H 11.474847 9.494848 13.522435 10.299238 12.626357 37 H 10.384399 8.610410 12.637813 9.370559 11.591447 38 H 5.240426 2.711131 5.457025 3.722059 5.380178 39 H 6.011239 3.237067 6.878951 4.486771 6.466063 40 H 8.244578 6.391855 9.410337 6.716725 9.179796 41 H 5.461756 3.793235 6.000330 3.883479 6.048078 42 H 8.265486 5.664759 9.072691 6.666853 8.825765 43 H 7.542560 5.155060 7.615122 5.942089 7.777396 44 H 6.290106 4.352921 8.181950 4.969530 7.405296 45 H 7.896236 6.155888 10.144987 6.873788 9.098545 6 7 8 9 10 6 O 0.000000 7 O 4.983641 0.000000 8 O 2.494973 4.558475 0.000000 9 O 6.831053 4.346513 6.198981 0.000000 10 O 4.860778 4.364329 4.907178 2.511729 0.000000 11 O 5.708347 9.964185 8.055830 11.567892 9.180099 12 O 4.788426 8.136514 7.272614 9.563900 7.262795 13 O 2.789015 6.683273 5.107065 9.065075 6.985749 14 O 4.447011 2.629307 2.766660 5.035630 4.864052 15 O 2.599355 4.796469 2.640880 4.848701 2.811691 16 O 5.687457 2.720877 5.757102 2.578922 2.652259 17 O 6.417710 10.699929 8.425313 12.998635 10.762283 18 N 7.343224 11.238311 8.148138 14.029681 12.186051 19 N 4.389041 8.641173 6.245543 11.131865 9.039637 20 N 6.529533 10.746819 7.991361 13.352039 11.290517 21 C 1.453519 6.099781 3.742485 7.428260 5.153208 22 C 3.979049 8.089520 6.230644 10.381167 8.207604 23 C 2.418482 6.414599 4.912702 8.152815 5.905222 24 C 4.331365 8.755626 6.656351 10.426487 8.072432 25 C 3.795733 7.832865 6.241207 9.181072 6.798769 26 C 5.770145 10.054512 7.563423 12.520025 10.376606 27 C 6.210520 10.249356 7.309034 12.982010 11.061091 28 C 3.929633 8.018648 5.354647 10.697943 8.772302 29 C 4.980701 8.882346 5.941658 11.661637 9.835856 30 H 5.258617 0.999634 5.116387 3.811325 3.874165 31 H 3.248312 3.998974 0.994766 5.876516 4.980513 32 H 6.974495 5.099373 6.267620 0.972229 2.494434 33 H 3.978215 4.359493 4.054533 3.289023 0.998624 34 H 6.141508 10.438164 8.405757 12.292052 9.942219 35 H 5.550799 9.070214 8.038352 10.526638 8.201613 36 H 8.205956 12.153425 9.120683 14.947676 13.051045 37 H 7.492356 11.107463 8.010495 14.008802 12.297293 38 H 2.095461 6.120757 4.008608 6.799472 4.397946 39 H 2.053183 6.980670 3.958093 8.235416 5.964107 40 H 4.837639 8.498579 7.111400 10.978490 8.855859 41 H 2.693863 5.750068 5.085033 7.546981 5.393437 42 H 4.244295 9.004637 6.351254 10.487766 8.113863 43 H 4.051213 8.155210 6.345680 8.973622 6.504544 44 H 2.973287 6.948233 4.397427 9.661433 7.806761 45 H 5.093250 8.655667 5.588998 11.518789 9.856582 11 12 13 14 15 11 O 0.000000 12 O 2.622625 0.000000 13 O 3.561524 3.031969 0.000000 14 O 10.081653 8.795299 6.759554 0.000000 15 O 7.480263 6.214447 5.171702 4.125655 0.000000 16 O 10.055837 7.853547 7.382912 4.559027 4.599024 17 O 2.677694 4.808941 4.073199 10.481300 8.673249 18 N 6.860393 8.487364 6.197037 10.142737 9.617905 19 N 3.358084 4.456130 2.353495 8.246215 6.823196 20 N 4.690616 6.520149 4.733973 10.076477 8.894699 21 C 4.552607 3.698837 2.435773 5.803879 3.011593 22 C 2.483509 2.997568 1.409781 8.078686 6.294972 23 C 3.602691 2.393473 1.441060 6.611332 4.263584 24 C 1.401462 2.414433 2.380165 8.723787 6.200784 25 C 2.394671 1.409371 2.376222 8.083398 5.290098 26 C 3.401013 5.180274 3.665247 9.629226 8.130883 27 C 5.614289 7.136211 4.866458 9.341923 8.566247 28 C 4.617850 5.366879 2.666708 7.330034 6.412644 29 C 5.639453 6.677483 4.025035 7.913322 7.352788 30 H 9.968294 7.949916 6.869473 3.435397 4.835149 31 H 8.895455 7.977570 5.774691 1.857270 3.187459 32 H 11.654311 9.749396 9.315141 5.421257 4.737291 33 H 8.476116 6.740346 6.244090 4.467048 1.815728 34 H 0.987136 3.443674 3.823575 10.458842 8.105938 35 H 2.000379 0.977411 3.526861 9.669750 7.063067 36 H 7.096145 8.925719 6.852365 11.128116 10.497739 37 H 7.672012 9.118155 6.616174 9.873324 9.719707 38 H 5.042174 3.895502 3.383188 5.938303 2.492372 39 H 4.332148 4.132677 2.743364 6.355924 3.544162 40 H 2.558466 3.004588 2.065767 8.738820 7.158477 41 H 4.327814 2.460240 2.049589 6.352642 4.242461 42 H 2.081251 3.347026 2.877166 8.662063 5.982847 43 H 2.889338 2.081363 3.301778 8.304086 5.038552 44 H 4.947258 5.165162 2.210335 6.282539 5.505236 45 H 6.630084 7.477571 4.653188 7.448544 7.341180 16 17 18 19 20 16 O 0.000000 17 O 11.420215 0.000000 18 N 12.776901 4.573289 0.000000 19 N 9.612927 2.287197 4.057316 0.000000 20 N 11.917972 2.287093 2.286732 2.386456 0.000000 21 C 6.303220 5.706530 7.404359 4.026159 6.227217 22 C 8.735454 2.688118 5.536006 1.483604 3.715435 23 C 6.609417 4.921775 7.342804 3.482672 5.836476 24 C 8.981409 2.930795 6.345382 2.543714 4.399875 25 C 7.714720 4.405272 7.640296 3.692886 5.820344 26 C 11.004754 1.238454 3.542870 1.425111 1.355688 27 C 11.645800 3.474729 1.359117 2.698527 1.325679 28 C 9.287597 3.528129 3.623910 1.360060 2.768584 29 C 10.360479 4.027719 2.417006 2.364773 2.425650 30 H 1.821761 10.933059 11.833254 8.974291 11.175723 31 H 5.491439 9.207260 8.742409 6.980204 8.705032 32 H 3.384860 13.143421 14.161327 11.309136 13.493722 33 H 3.222589 9.959103 11.261298 8.199166 10.406292 34 H 10.738421 1.773572 6.172061 3.016441 3.931237 35 H 8.828844 4.334918 8.377232 4.461369 6.275410 36 H 13.648296 4.628346 1.010479 4.597078 2.438624 37 H 12.811757 5.471412 1.008103 4.665128 3.202069 38 H 5.875401 6.547158 8.424441 5.040925 7.215479 39 H 7.295177 5.258822 6.728666 3.646573 5.617483 40 H 9.148102 2.597267 5.884559 2.087133 3.935354 41 H 5.790708 5.748381 8.206631 4.340815 6.722049 42 H 9.272391 3.127918 5.967947 2.603761 4.204812 43 H 7.761756 5.105109 8.252106 4.487025 6.491126 44 H 8.251932 4.358892 4.559202 2.072616 3.848041 45 H 10.330386 5.110859 2.704183 3.351220 3.404373 21 22 23 24 25 21 C 0.000000 22 C 3.343754 0.000000 23 C 1.522148 2.352780 0.000000 24 C 3.221459 1.551640 2.396591 0.000000 25 C 2.541599 2.400830 1.532849 1.541132 0.000000 26 C 5.285097 2.476174 4.700077 3.123889 4.551448 27 C 6.181414 4.177818 6.019360 5.034417 6.306166 28 C 3.999038 2.488448 3.831075 3.592928 4.473910 29 C 5.180096 3.737117 5.169148 4.747770 5.763591 30 H 6.196851 8.271703 6.435550 8.820107 7.757971 31 H 4.584292 6.966321 5.639194 7.499581 7.037812 32 H 7.480480 10.583615 8.329375 10.513841 9.280238 33 H 4.285705 7.445094 5.185771 7.310805 6.125324 34 H 5.117983 2.513104 4.191375 1.908984 3.205683 35 H 4.410944 3.085389 3.139935 2.333531 1.909183 36 H 8.163414 6.035627 8.003504 6.769398 8.154469 37 H 7.736409 6.136131 7.778327 7.039835 8.239115 38 H 1.093077 4.244518 2.165324 3.840731 2.849902 39 H 1.094071 3.272416 2.179550 2.991908 2.782955 40 H 4.257565 1.095678 3.028942 2.181270 2.917874 41 H 2.154741 3.128891 1.093750 3.300503 2.172838 42 H 3.119486 2.175075 2.827270 1.101883 2.185320 43 H 2.631305 3.358160 2.201661 2.201088 1.101592 44 H 3.307538 2.631931 3.278185 3.739895 4.251027 45 H 5.551616 4.618185 5.739130 5.641206 6.516874 26 27 28 29 30 26 C 0.000000 27 C 2.324515 0.000000 28 C 2.425494 2.376206 0.000000 29 C 2.791328 1.431405 1.361199 0.000000 30 H 10.384602 10.777525 8.481452 9.444176 0.000000 31 H 8.315557 7.956523 6.024860 6.552111 4.669659 32 H 12.672532 13.128909 10.885322 11.829595 4.633079 33 H 9.530336 10.153536 7.897932 8.933680 4.056884 34 H 2.693810 4.982410 4.354377 5.216894 10.515636 35 H 4.921202 7.052503 5.552420 6.789595 8.905329 36 H 3.792175 2.028808 4.401340 3.312773 12.725653 37 H 4.372900 2.064808 3.968632 2.630365 11.770236 38 H 6.236599 7.214274 5.079438 6.239666 6.078204 39 H 4.779666 5.560390 3.606801 4.654945 7.154984 40 H 2.678010 4.562043 3.167501 4.301992 8.643681 41 H 5.572395 6.883323 4.627976 5.972138 5.660930 42 H 3.117810 4.730892 3.452659 4.455399 9.126718 43 H 5.277439 6.960245 5.194816 6.422851 8.021667 44 H 3.376341 3.394940 1.082395 2.158234 7.420214 45 H 3.874271 2.209822 2.131971 1.083167 9.307600 31 32 33 34 35 31 H 0.000000 32 H 6.027200 0.000000 33 H 4.259170 3.216301 0.000000 34 H 9.234834 12.399044 9.204629 0.000000 35 H 8.778398 10.692250 7.662537 2.807130 0.000000 36 H 9.732106 15.077543 12.129279 6.313638 8.712232 37 H 8.519771 14.155278 11.374930 7.033950 9.089391 38 H 4.819000 6.769468 3.557205 5.740736 4.664388 39 H 4.898390 8.206057 5.039845 4.797639 4.660645 40 H 7.778625 11.246424 8.164049 2.443707 2.921071 41 H 5.673643 7.814756 4.808409 4.959144 3.371329 42 H 7.261183 10.491483 7.277182 2.410701 3.312172 43 H 7.189895 8.966045 5.832394 3.785695 2.497595 44 H 5.035061 9.875544 6.947532 4.880496 5.537095 45 H 6.100532 11.689953 8.951727 6.262656 7.680660 36 37 38 39 40 36 H 0.000000 37 H 1.730801 0.000000 38 H 9.171560 8.764389 0.000000 39 H 7.471176 7.095688 1.781163 0.000000 40 H 6.268742 6.519072 5.097180 4.317120 0.000000 41 H 8.878158 8.594848 2.483293 3.077023 3.539098 42 H 6.425396 6.651988 3.729066 2.530804 3.035219 43 H 8.770199 8.854279 2.562413 2.762516 3.964153 44 H 5.399471 4.755952 4.394275 3.118310 3.387773 45 H 3.699682 2.501195 6.587701 5.056922 5.218565 41 42 43 44 45 41 H 0.000000 42 H 3.871633 0.000000 43 H 2.779128 2.427732 0.000000 44 H 3.958172 3.663812 4.952376 0.000000 45 H 6.475483 5.298201 7.131562 2.519464 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.751083 -1.494883 0.769241 2 15 0 -1.565207 -0.664109 -0.917643 3 15 0 -5.342462 0.821768 0.001145 4 8 0 -2.384307 -0.636456 0.515260 5 8 0 -4.828495 -0.729937 -0.180749 6 8 0 -0.091281 -0.275352 -0.485953 7 8 0 -4.162355 -1.161645 2.248552 8 8 0 -1.465502 -2.201952 -1.276280 9 8 0 -6.835153 0.810337 -0.554949 10 8 0 -4.521694 1.632548 -1.084725 11 8 0 4.496666 3.110112 -0.212834 12 8 0 2.164828 3.746111 0.805105 13 8 0 2.110321 0.716437 0.909721 14 8 0 -3.569867 -2.908628 0.374983 15 8 0 -2.209047 0.254943 -1.896805 16 8 0 -5.238169 1.200387 1.432095 17 8 0 6.129628 1.063363 0.347790 18 7 0 6.533612 -3.439649 -0.341165 19 7 0 4.213962 -0.186144 0.362928 20 7 0 6.353103 -1.190604 0.030800 21 6 0 0.580451 0.917262 -0.974997 22 6 0 3.465999 1.047367 0.709456 23 6 0 1.241866 1.622005 0.200929 24 6 0 3.505445 2.136296 -0.395199 25 6 0 2.122567 2.797809 -0.236655 26 6 0 5.628773 -0.064416 0.242786 27 6 0 5.744555 -2.362319 -0.088285 28 6 0 3.601363 -1.395747 0.256417 29 6 0 4.325725 -2.522221 0.013066 30 1 0 -4.547222 -0.240876 2.306260 31 1 0 -2.167638 -2.749263 -0.832416 32 1 0 -6.880336 0.945240 -1.516713 33 1 0 -3.676380 1.194966 -1.386746 34 1 0 5.312844 2.600430 0.007423 35 1 0 3.072815 4.106845 0.777462 36 1 0 7.532447 -3.303615 -0.271231 37 1 0 6.174374 -4.376162 -0.240354 38 1 0 -0.140578 1.576657 -1.465029 39 1 0 1.315286 0.580764 -1.712408 40 1 0 3.904563 1.440686 1.633291 41 1 0 0.479019 1.957271 0.909414 42 1 0 3.586846 1.645358 -1.378307 43 1 0 1.777407 3.251649 -1.179204 44 1 0 2.526077 -1.388843 0.380076 45 1 0 3.841955 -3.486336 -0.085417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2739276 0.0587820 0.0518865 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3744.5218431987 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31151232 A.U. after 12 cycles Convg = 0.4468D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012158245 RMS 0.002038590 Step number 62 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00140 0.00440 0.00473 0.00574 0.00891 Eigenvalues --- 0.01063 0.01223 0.01336 0.01908 0.02201 Eigenvalues --- 0.02325 0.02521 0.02565 0.02644 0.02753 Eigenvalues --- 0.02882 0.02909 0.03240 0.03396 0.03765 Eigenvalues --- 0.03807 0.04056 0.04435 0.04699 0.05193 Eigenvalues --- 0.05312 0.05359 0.05580 0.05880 0.05945 Eigenvalues --- 0.06150 0.06373 0.06392 0.06774 0.07364 Eigenvalues --- 0.07611 0.07850 0.09139 0.11924 0.12024 Eigenvalues --- 0.12608 0.13842 0.14049 0.14461 0.14522 Eigenvalues --- 0.15123 0.15536 0.15921 0.15938 0.15993 Eigenvalues --- 0.15999 0.16049 0.16174 0.16253 0.16773 Eigenvalues --- 0.17024 0.17247 0.17526 0.18548 0.18724 Eigenvalues --- 0.19044 0.19582 0.19705 0.20243 0.20622 Eigenvalues --- 0.22337 0.22526 0.22625 0.23140 0.23639 Eigenvalues --- 0.24545 0.24628 0.24920 0.25041 0.25206 Eigenvalues --- 0.26314 0.27369 0.28740 0.29876 0.29945 Eigenvalues --- 0.32650 0.33761 0.33972 0.34244 0.34327 Eigenvalues --- 0.34399 0.34588 0.35658 0.37803 0.39274 Eigenvalues --- 0.39756 0.42142 0.42947 0.44955 0.47673 Eigenvalues --- 0.48471 0.49272 0.50253 0.51533 0.52717 Eigenvalues --- 0.53139 0.55586 0.56393 0.57271 0.60550 Eigenvalues --- 0.61066 0.61745 0.65256 0.67655 0.70139 Eigenvalues --- 0.72390 0.76937 0.77167 0.77989 0.80526 Eigenvalues --- 0.86477 0.87922 0.91547 0.92723 0.96925 Eigenvalues --- 0.97738 0.99698 0.99911 1.00854 1.03251 Eigenvalues --- 1.09758 1.20425 2.25653 5.899201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.12049 -1.36878 -0.15943 0.92501 -0.62217 DIIS coeff's: -0.04617 0.09928 -0.00838 0.05446 0.03869 DIIS coeff's: -0.08719 0.07451 0.08241 -0.10561 -0.16054 DIIS coeff's: 0.16343 Cosine: 0.735 > 0.000 Length: 0.837 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04647056 RMS(Int)= 0.00045767 Iteration 2 RMS(Cart)= 0.00251088 RMS(Int)= 0.00003993 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00003992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08754 -0.00176 -0.00133 0.00037 -0.00095 3.08658 R2 3.07535 -0.00264 0.00040 0.00043 0.00083 3.07618 R3 2.96907 -0.00011 0.00293 -0.00081 0.00212 2.97118 R4 2.79459 -0.00006 0.00025 -0.00004 0.00022 2.79481 R5 3.11942 -0.00510 0.00123 0.00000 0.00124 3.12066 R6 2.99386 -0.00023 -0.00057 0.00017 -0.00040 2.99346 R7 2.99002 0.00110 -0.00130 0.00046 -0.00084 2.98918 R8 2.81433 0.00275 0.00056 0.00019 0.00075 2.81508 R9 3.10803 -0.00234 0.00067 -0.00037 0.00030 3.10833 R10 3.01024 -0.00038 0.00205 -0.00070 0.00135 3.01159 R11 2.99397 0.00258 -0.00020 -0.00090 -0.00110 2.99287 R12 2.80409 0.00063 0.00016 0.00047 0.00062 2.80471 R13 2.74675 0.00012 0.00032 0.00026 0.00058 2.74734 R14 1.88903 0.00054 -0.00004 0.00036 0.00032 1.88936 R15 1.87984 -0.00034 0.00018 -0.00049 -0.00032 1.87952 R16 1.83725 0.00011 0.00000 0.00005 0.00005 1.83729 R17 1.88713 0.00184 0.00396 -0.00003 0.00393 1.89106 R18 2.64838 0.00001 -0.00005 0.00008 0.00003 2.64841 R19 1.86542 0.00001 0.00021 0.00022 0.00044 1.86585 R20 2.66333 0.00014 -0.00002 -0.00010 -0.00012 2.66320 R21 1.84704 -0.00001 -0.00028 -0.00004 -0.00032 1.84672 R22 2.66410 0.00030 -0.00005 -0.00001 -0.00004 2.66406 R23 2.72321 -0.00002 -0.00007 0.00004 -0.00003 2.72318 R24 2.34034 0.00035 0.00061 0.00043 0.00104 2.34138 R25 2.56836 0.00007 -0.00037 -0.00003 -0.00039 2.56797 R26 1.90953 0.00006 -0.00011 0.00009 -0.00002 1.90951 R27 1.90504 0.00005 -0.00009 0.00006 -0.00003 1.90501 R28 2.80360 -0.00011 0.00053 -0.00049 0.00003 2.80364 R29 2.69307 -0.00000 -0.00109 -0.00006 -0.00115 2.69192 R30 2.57014 0.00011 -0.00045 0.00009 -0.00035 2.56979 R31 2.56188 0.00002 -0.00020 -0.00002 -0.00022 2.56166 R32 2.50517 -0.00002 0.00025 0.00006 0.00031 2.50548 R33 2.87644 0.00041 -0.00001 0.00097 0.00096 2.87741 R34 2.06562 0.00007 -0.00002 0.00008 0.00006 2.06568 R35 2.06749 -0.00009 -0.00024 -0.00032 -0.00056 2.06693 R36 2.93217 0.00004 -0.00014 -0.00046 -0.00058 2.93159 R37 2.07053 0.00002 -0.00030 0.00007 -0.00024 2.07029 R38 2.89666 -0.00009 -0.00009 0.00075 0.00065 2.89731 R39 2.06689 0.00004 -0.00010 0.00022 0.00011 2.06700 R40 2.91232 0.00022 0.00016 0.00010 0.00024 2.91256 R41 2.08226 -0.00007 0.00016 -0.00018 -0.00002 2.08224 R42 2.08171 -0.00003 0.00007 -0.00010 -0.00003 2.08168 R43 2.70496 0.00003 0.00003 0.00008 0.00010 2.70507 R44 2.57229 0.00007 0.00027 0.00010 0.00036 2.57265 R45 2.04543 0.00004 0.00014 0.00008 0.00022 2.04565 R46 2.04689 0.00003 -0.00007 0.00011 0.00005 2.04693 A1 1.78864 -0.01216 -0.00035 0.00168 0.00137 1.79001 A2 1.82751 -0.00201 -0.00015 -0.00171 -0.00187 1.82564 A3 1.93727 0.00655 0.00048 -0.00123 -0.00073 1.93653 A4 1.85108 0.00727 -0.00097 0.00295 0.00196 1.85303 A5 1.95503 -0.00125 -0.00044 -0.00099 -0.00142 1.95361 A6 2.07813 -0.00033 0.00119 -0.00034 0.00084 2.07897 A7 1.79364 0.00152 -0.00009 0.00240 0.00233 1.79597 A8 1.81760 0.00181 0.00152 -0.00151 0.00003 1.81763 A9 1.92395 -0.00496 0.00368 0.00078 0.00446 1.92842 A10 1.81485 -0.00038 -0.00018 -0.00102 -0.00122 1.81362 A11 2.01521 0.00074 -0.00138 -0.00001 -0.00144 2.01376 A12 2.06918 0.00156 -0.00304 -0.00041 -0.00345 2.06574 A13 1.82085 0.00236 -0.00258 0.00133 -0.00118 1.81967 A14 1.81844 -0.00718 -0.00399 0.00068 -0.00334 1.81511 A15 1.90225 0.00144 0.00018 -0.00050 -0.00042 1.90183 A16 1.82332 0.00085 0.00170 -0.00250 -0.00078 1.82254 A17 1.98705 -0.00019 0.00057 0.00138 0.00198 1.98903 A18 2.08742 0.00224 0.00306 -0.00021 0.00281 2.09023 A19 2.14269 -0.00450 -0.00702 0.00026 -0.00676 2.13593 A20 2.19666 -0.01040 0.00094 0.00053 0.00147 2.19813 A21 2.14077 -0.00027 -0.00194 0.00000 -0.00194 2.13883 A22 1.92890 -0.00039 -0.00353 0.00242 -0.00112 1.92778 A23 1.97049 -0.00010 0.00078 -0.00052 0.00026 1.97075 A24 1.96914 0.00011 -0.00114 0.00011 -0.00103 1.96811 A25 2.00596 0.00204 -0.00183 -0.00075 -0.00258 2.00338 A26 1.82869 -0.00004 0.00051 0.00095 0.00145 1.83015 A27 1.82894 0.00010 0.00078 0.00081 0.00159 1.83053 A28 1.94136 0.00018 -0.00102 0.00052 -0.00018 1.94119 A29 2.04237 0.00000 0.00081 0.00053 0.00132 2.04369 A30 2.10701 0.00001 0.00097 0.00037 0.00131 2.10833 A31 2.06052 -0.00000 0.00073 0.00049 0.00119 2.06172 A32 2.03665 -0.00028 -0.00056 -0.00149 -0.00202 2.03462 A33 2.13018 0.00035 0.00075 0.00140 0.00218 2.13235 A34 2.11359 -0.00008 0.00029 0.00007 0.00041 2.11400 A35 2.09788 -0.00001 -0.00006 -0.00020 -0.00025 2.09763 A36 1.89734 0.00047 0.00166 0.00438 0.00605 1.90340 A37 1.91873 -0.00027 0.00004 -0.00098 -0.00096 1.91777 A38 1.85961 -0.00014 -0.00282 -0.00206 -0.00486 1.85475 A39 1.93228 -0.00007 -0.00006 -0.00040 -0.00047 1.93181 A40 1.95115 -0.00005 0.00031 -0.00045 -0.00010 1.95105 A41 1.90331 0.00005 0.00072 -0.00056 0.00016 1.90347 A42 1.89950 0.00014 0.00146 -0.00101 0.00040 1.89990 A43 1.86535 -0.00015 0.00015 -0.00036 -0.00005 1.86530 A44 1.92772 -0.00001 0.00019 0.00067 0.00081 1.92853 A45 1.98711 0.00005 -0.00137 0.00027 -0.00114 1.98596 A46 1.86879 -0.00009 -0.00087 0.00089 0.00005 1.86884 A47 1.91577 0.00006 0.00050 -0.00044 -0.00001 1.91576 A48 1.92933 0.00013 0.00020 0.00051 0.00064 1.92997 A49 1.85062 -0.00013 -0.00101 0.00051 -0.00036 1.85026 A50 1.86957 0.00009 -0.00021 0.00046 0.00024 1.86981 A51 1.96521 0.00005 -0.00087 -0.00121 -0.00215 1.96306 A52 1.91694 -0.00016 0.00037 0.00016 0.00055 1.91749 A53 1.92892 0.00004 0.00150 -0.00034 0.00116 1.93008 A54 1.99653 0.00001 -0.00057 0.00077 0.00012 1.99664 A55 1.89970 0.00005 0.00135 0.00045 0.00176 1.90145 A56 1.95351 -0.00008 -0.00041 0.00067 0.00028 1.95379 A57 1.77745 -0.00006 -0.00048 -0.00010 -0.00048 1.77697 A58 1.90116 0.00001 -0.00009 -0.00140 -0.00145 1.89971 A59 1.92764 0.00007 0.00022 -0.00048 -0.00029 1.92735 A60 1.89900 0.00001 0.00022 0.00044 0.00068 1.89968 A61 1.91553 -0.00005 0.00034 0.00034 0.00065 1.91618 A62 1.94404 -0.00004 0.00049 -0.00117 -0.00066 1.94338 A63 1.78817 0.00015 -0.00166 0.00096 -0.00064 1.78752 A64 1.96087 -0.00010 0.00017 -0.00019 -0.00009 1.96078 A65 1.94977 0.00003 0.00029 -0.00016 0.00012 1.94990 A66 2.06250 0.00002 -0.00009 -0.00050 -0.00061 2.06190 A67 2.15755 -0.00009 0.00011 0.00033 0.00042 2.15796 A68 2.06310 0.00007 0.00004 0.00019 0.00023 2.06333 A69 2.03848 -0.00002 0.00005 -0.00026 -0.00021 2.03826 A70 2.09450 0.00002 0.00007 0.00020 0.00026 2.09476 A71 2.15004 0.00000 -0.00011 0.00007 -0.00003 2.15000 A72 2.10635 0.00001 0.00000 -0.00022 -0.00022 2.10614 A73 2.01844 0.00009 0.00026 0.00083 0.00108 2.01952 A74 2.15839 -0.00010 -0.00026 -0.00061 -0.00088 2.15751 A75 2.03497 0.00000 -0.00027 0.00011 -0.00016 2.03482 A76 2.13613 0.00003 -0.00020 0.00021 0.00000 2.13613 A77 2.11202 -0.00003 0.00046 -0.00032 0.00014 2.11216 D1 -1.21329 0.00953 0.02476 0.01013 0.03491 -1.17838 D2 3.14043 0.00672 0.02606 0.00689 0.03291 -3.10984 D3 0.87671 0.00425 0.02432 0.00935 0.03368 0.91039 D4 -1.12150 0.00810 -0.00569 -0.00668 -0.01240 -1.13390 D5 0.79018 0.00369 -0.00635 -0.00690 -0.01325 0.77693 D6 3.08411 0.00809 -0.00595 -0.00574 -0.01166 3.07245 D7 1.30049 -0.00562 0.00390 0.01071 0.01456 1.31504 D8 -0.58348 0.00590 0.00459 0.00842 0.01305 -0.57044 D9 -2.80568 0.00123 0.00519 0.00735 0.01256 -2.79312 D10 -2.71098 -0.00025 -0.00968 0.00275 -0.00690 -2.71789 D11 -0.82226 0.00044 -0.00944 0.00198 -0.00742 -0.82969 D12 1.41503 0.00053 -0.00979 0.00094 -0.00891 1.40612 D13 -2.06348 0.00259 0.03751 0.01033 0.04785 -2.01563 D14 2.32890 0.00025 0.03592 0.01148 0.04743 2.37633 D15 0.03171 -0.00207 0.04128 0.01292 0.05416 0.08587 D16 0.39812 -0.00213 -0.01260 -0.00715 -0.01971 0.37841 D17 2.27110 0.00001 -0.01217 -0.00540 -0.01760 2.25350 D18 -1.74689 0.00190 -0.01667 -0.00667 -0.02335 -1.77023 D19 -2.60734 -0.00023 0.01910 0.00093 0.02004 -2.58730 D20 1.76815 0.00058 0.01959 0.00293 0.02250 1.79065 D21 -0.47884 0.00162 0.01844 0.00304 0.02149 -0.45736 D22 -1.50361 0.00349 -0.01856 -0.00158 -0.02013 -1.52374 D23 0.40050 -0.00321 -0.02319 -0.00125 -0.02448 0.37602 D24 2.70798 0.00032 -0.01739 -0.00256 -0.01992 2.68806 D25 -0.38520 0.00091 -0.02010 -0.00266 -0.02291 -0.40811 D26 -2.29107 0.00063 -0.01672 -0.00347 -0.02015 -2.31122 D27 1.74381 -0.00167 -0.02161 -0.00289 -0.02440 1.71941 D28 2.34109 -0.00029 -0.05830 -0.01966 -0.07794 2.26315 D29 0.22341 -0.00033 -0.05927 -0.02133 -0.08060 0.14281 D30 -1.83667 -0.00017 -0.05854 -0.01897 -0.07754 -1.91421 D31 0.81261 0.00008 0.00187 -0.00553 -0.00369 0.80892 D32 2.78711 0.00004 0.00180 -0.00494 -0.00310 2.78401 D33 -1.36044 0.00012 0.00273 -0.00479 -0.00206 -1.36250 D34 2.51732 0.00008 0.00067 0.00397 0.00469 2.52201 D35 0.57360 -0.00008 0.00236 0.00245 0.00477 0.57837 D36 -1.59494 -0.00006 0.00139 0.00323 0.00461 -1.59033 D37 -2.31025 -0.00016 0.00823 -0.00851 -0.00026 -2.31051 D38 -0.15712 -0.00011 0.00754 -0.00900 -0.00144 -0.15856 D39 1.92610 -0.00013 0.00831 -0.00938 -0.00103 1.92507 D40 1.90913 0.00014 -0.01190 0.00924 -0.00264 1.90649 D41 -0.22576 0.00010 -0.01035 0.01009 -0.00018 -0.22594 D42 -2.28597 0.00007 -0.01145 0.01000 -0.00146 -2.28743 D43 0.16977 -0.00004 -0.00189 -0.00142 -0.00332 0.16645 D44 -2.99119 -0.00002 -0.00101 -0.00119 -0.00221 -2.99339 D45 2.90177 0.00001 0.00492 0.00235 0.00728 2.90904 D46 -0.25919 0.00003 0.00580 0.00259 0.00839 -0.25079 D47 -3.04537 0.00020 0.01172 0.00314 0.01493 -3.03044 D48 1.15929 0.00026 0.01138 0.00413 0.01544 1.17473 D49 -0.96141 0.00022 0.01226 0.00389 0.01613 -0.94527 D50 0.01709 0.00016 0.02049 0.00284 0.02340 0.04049 D51 -2.06143 0.00022 0.02014 0.00383 0.02391 -2.03752 D52 2.10105 0.00018 0.02102 0.00359 0.02461 2.12566 D53 -0.07932 -0.00007 -0.00007 -0.00114 -0.00119 -0.08051 D54 3.05304 0.00017 0.00444 0.00117 0.00563 3.05867 D55 3.14060 -0.00005 -0.00874 -0.00091 -0.00965 3.13095 D56 -0.01022 0.00019 -0.00423 0.00140 -0.00283 -0.01306 D57 -3.07498 -0.00004 -0.00650 -0.00001 -0.00648 -3.08146 D58 0.06365 -0.00001 -0.00920 -0.00040 -0.00959 0.05405 D59 -0.01595 -0.00009 0.00265 -0.00039 0.00226 -0.01369 D60 3.12267 -0.00006 -0.00005 -0.00078 -0.00085 3.12182 D61 -3.12633 0.00009 0.00764 0.00110 0.00876 -3.11757 D62 0.02503 -0.00016 0.00287 -0.00134 0.00154 0.02657 D63 3.10664 0.00006 0.00085 0.00056 0.00141 3.10805 D64 -0.01492 0.00004 -0.00006 0.00032 0.00025 -0.01467 D65 0.95106 0.00013 -0.00326 -0.00579 -0.00910 0.94197 D66 3.01733 0.00007 -0.00495 -0.00559 -0.01051 3.00681 D67 -1.10824 0.00004 -0.00335 -0.00676 -0.01013 -1.11836 D68 3.06042 0.00005 -0.00221 -0.00443 -0.00667 3.05375 D69 -1.15650 -0.00000 -0.00390 -0.00423 -0.00809 -1.16459 D70 1.00112 -0.00003 -0.00230 -0.00541 -0.00770 0.99342 D71 -1.09689 0.00003 -0.00109 -0.00574 -0.00686 -1.10375 D72 0.96937 -0.00002 -0.00279 -0.00553 -0.00828 0.96109 D73 3.12699 -0.00005 -0.00119 -0.00671 -0.00789 3.11910 D74 2.51287 0.00005 -0.00074 0.00504 0.00431 2.51718 D75 0.46696 0.00002 -0.00175 0.00421 0.00245 0.46942 D76 -1.56971 -0.00004 -0.00175 0.00538 0.00360 -1.56611 D77 -1.67246 0.00015 0.00037 0.00370 0.00408 -1.66838 D78 2.56482 0.00012 -0.00065 0.00287 0.00222 2.56704 D79 0.52814 0.00006 -0.00065 0.00403 0.00337 0.53151 D80 0.42194 0.00011 -0.00132 0.00470 0.00337 0.42531 D81 -1.62397 0.00008 -0.00234 0.00387 0.00152 -1.62245 D82 2.62254 0.00003 -0.00234 0.00504 0.00267 2.62521 D83 -1.51819 -0.00006 0.00882 -0.00787 0.00091 -1.51728 D84 0.50911 -0.00004 0.00848 -0.00685 0.00161 0.51072 D85 2.60404 0.00004 0.00791 -0.00655 0.00132 2.60537 D86 2.65310 -0.00016 0.00975 -0.00813 0.00162 2.65472 D87 -1.60278 -0.00014 0.00941 -0.00710 0.00231 -1.60046 D88 0.49216 -0.00005 0.00884 -0.00681 0.00203 0.49418 D89 0.50214 -0.00001 0.00879 -0.00721 0.00158 0.50373 D90 2.52945 0.00001 0.00845 -0.00619 0.00228 2.53173 D91 -1.65880 0.00009 0.00788 -0.00589 0.00199 -1.65681 D92 -0.67733 -0.00001 -0.00397 0.00165 -0.00231 -0.67964 D93 -2.69268 -0.00008 -0.00351 0.00053 -0.00303 -2.69571 D94 1.48787 -0.00007 -0.00286 0.00027 -0.00261 1.48527 D95 1.43729 -0.00000 -0.00428 0.00268 -0.00164 1.43565 D96 -0.57806 -0.00007 -0.00382 0.00156 -0.00236 -0.58041 D97 -2.68069 -0.00006 -0.00317 0.00130 -0.00193 -2.68262 D98 -2.82852 0.00001 -0.00450 0.00083 -0.00366 -2.83218 D99 1.43931 -0.00006 -0.00404 -0.00029 -0.00438 1.43493 D100 -0.66332 -0.00005 -0.00340 -0.00055 -0.00395 -0.66727 D101 -3.13194 0.00004 -0.00249 0.00046 -0.00204 -3.13398 D102 0.02172 0.00000 -0.00127 0.00030 -0.00097 0.02075 D103 -0.01100 0.00006 -0.00155 0.00070 -0.00085 -0.01185 D104 -3.14052 0.00002 -0.00033 0.00055 0.00022 -3.14030 D105 0.02576 -0.00003 0.00018 -0.00063 -0.00045 0.02531 D106 -3.12772 0.00001 -0.00103 -0.00047 -0.00150 -3.12922 D107 -3.11261 -0.00006 0.00312 -0.00021 0.00291 -3.10970 D108 0.01709 -0.00003 0.00191 -0.00005 0.00186 0.01895 Item Value Threshold Converged? Maximum Force 0.012158 0.002500 NO RMS Force 0.002039 0.001667 NO Maximum Displacement 0.184239 0.010000 NO RMS Displacement 0.046433 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878167 0.000000 3 P 2.915273 4.139072 0.000000 4 O 1.633349 1.651382 3.348476 0.000000 5 O 1.627842 3.319849 1.644857 2.544422 0.000000 6 O 4.057470 1.584070 5.381251 2.530703 4.753248 7 O 1.572283 4.122313 3.220904 2.536671 2.558822 8 O 3.143532 1.581808 5.047877 2.550620 3.794560 9 O 4.067147 5.463601 1.593665 4.809795 2.556692 10 O 3.725969 3.732443 1.583760 3.530298 2.544427 11 O 9.433894 7.166909 10.016289 7.805909 10.014467 12 O 7.809022 5.995938 7.975219 6.241813 8.255413 13 O 6.195436 4.311506 7.428372 4.636821 7.095014 14 O 1.478950 3.281976 4.146872 2.565731 2.575990 15 O 3.536434 1.489674 3.667178 2.582331 3.252531 16 O 3.145010 4.714723 1.484191 3.513950 2.548593 17 O 10.161933 7.995834 11.408910 8.623681 11.062631 18 N 10.535010 8.611664 12.613124 9.370473 11.687586 19 N 8.041584 5.944695 9.561100 6.564160 9.030568 20 N 10.113161 8.013854 11.828377 8.729392 11.169264 21 C 5.235432 2.664730 5.967609 3.642863 5.675681 22 C 7.587331 5.547925 8.759782 6.022607 8.459532 23 C 5.844943 3.763735 6.551983 4.216645 6.442512 24 C 8.142435 5.809525 8.877243 6.515591 8.753181 25 C 7.277403 5.085095 7.635229 5.653455 7.717553 26 C 9.463550 7.324970 10.954370 7.987651 10.446338 27 C 9.568604 7.574329 11.513084 8.305346 10.689601 28 C 7.350826 5.356148 9.182415 6.002519 8.439155 29 C 8.177205 6.265423 10.212555 6.966011 9.322071 30 H 2.137838 4.405606 2.655311 2.841050 2.548974 31 H 2.574507 2.171754 4.829469 2.511209 3.377480 32 H 4.586748 5.574195 2.164288 5.200614 2.975137 33 H 3.457612 2.833823 2.199665 2.961412 2.544858 34 H 9.913880 7.664554 10.718434 8.302135 10.608913 35 H 8.737668 6.840592 8.946776 7.155985 9.211686 36 H 11.477145 9.525763 13.507261 10.276987 12.627175 37 H 10.402165 8.638716 12.636739 9.359304 11.603260 38 H 5.219180 2.700497 5.418230 3.707363 5.342535 39 H 6.019069 3.264125 6.865191 4.486982 6.461211 40 H 8.161184 6.373972 9.311419 6.634683 9.092039 41 H 5.364270 3.747059 5.888541 3.794436 5.939059 42 H 8.231049 5.668309 9.017344 6.624789 8.784474 43 H 7.491562 5.142873 7.537397 5.896279 7.713951 44 H 6.268381 4.349832 8.146186 4.932270 7.372173 45 H 7.915201 6.176405 10.143769 6.865645 9.105655 6 7 8 9 10 6 O 0.000000 7 O 4.994228 0.000000 8 O 2.493265 4.566284 0.000000 9 O 6.825474 4.336408 6.160550 0.000000 10 O 4.864249 4.373110 4.874787 2.511075 0.000000 11 O 5.705742 9.868338 8.087430 11.492403 9.122153 12 O 4.796344 8.011084 7.270955 9.449902 7.177920 13 O 2.792276 6.594865 5.124703 8.991086 6.934534 14 O 4.449121 2.631028 2.775234 5.027367 4.870685 15 O 2.598325 4.781549 2.638127 4.818421 2.772332 16 O 5.679773 2.715905 5.731014 2.581456 2.654193 17 O 6.416746 10.609642 8.486369 12.940910 10.722813 18 N 7.331429 11.230297 8.236931 14.033669 12.186385 19 N 4.383025 8.577873 6.300554 11.086560 9.007786 20 N 6.523183 10.696628 8.069539 13.326134 11.272501 21 C 1.453827 6.072754 3.757250 7.400469 5.131666 22 C 3.977693 7.999699 6.263776 10.309973 8.156735 23 C 2.424386 6.330780 4.915742 8.077375 5.848451 24 C 4.326960 8.673366 6.688725 10.362245 8.022185 25 C 3.798417 7.741285 6.252736 9.101367 6.736151 26 C 5.766481 9.984736 7.630034 12.477232 10.347428 27 C 6.199208 10.225641 7.389469 12.971184 11.051918 28 C 3.914272 7.987745 5.410867 10.669381 8.750221 29 C 4.964323 8.873416 6.012787 11.652285 9.826541 30 H 5.272508 0.999805 5.117026 3.795676 3.880830 31 H 3.240855 4.005825 0.994599 5.849365 4.961619 32 H 6.974281 5.098124 6.236439 0.972254 2.487695 33 H 3.971706 4.365604 4.022526 3.295561 1.000704 34 H 6.137474 10.342925 8.445455 12.220064 9.888020 35 H 5.558005 8.944801 8.046573 10.414076 8.117994 36 H 8.195934 12.133669 9.210324 14.946694 13.048748 37 H 7.476036 11.115357 8.093776 14.018817 12.300177 38 H 2.095071 6.094140 4.003243 6.769429 4.371639 39 H 2.049619 6.976185 4.008799 8.232904 5.959233 40 H 4.839820 8.385206 7.137441 10.886104 8.791890 41 H 2.706070 5.638435 5.063291 7.441589 5.315360 42 H 4.230846 8.945312 6.393329 10.447419 8.078838 43 H 4.052211 8.080846 6.357731 8.908603 6.449611 44 H 2.951933 6.924999 4.436400 9.629595 7.781812 45 H 5.072653 8.674341 5.659686 11.523973 9.855819 11 12 13 14 15 11 O 0.000000 12 O 2.626572 0.000000 13 O 3.562550 3.031885 0.000000 14 O 10.051055 8.728999 6.712180 0.000000 15 O 7.471104 6.170237 5.150129 4.139329 0.000000 16 O 9.926251 7.693050 7.274939 4.555231 4.550499 17 O 2.682063 4.804931 4.069349 10.463776 8.689836 18 N 6.850647 8.484562 6.198392 10.185399 9.660517 19 N 3.354900 4.454950 2.353829 8.234965 6.834085 20 N 4.686226 6.517511 4.733228 10.088303 8.926888 21 C 4.550021 3.699056 2.436725 5.800430 3.009137 22 C 2.483350 2.996398 1.409762 8.042519 6.284825 23 C 3.604254 2.394284 1.441043 6.565906 4.231751 24 C 1.401477 2.415032 2.379853 8.699374 6.195046 25 C 2.396287 1.409305 2.376168 8.044098 5.265234 26 C 3.400424 5.177893 3.663300 9.623457 8.152788 27 C 5.605715 7.133832 4.867742 9.368747 8.599885 28 C 4.608813 5.365304 2.670142 7.335019 6.423217 29 C 5.628672 6.675582 4.028374 7.940744 7.376936 30 H 9.863117 7.815039 6.779759 3.434920 4.810552 31 H 8.903681 7.950895 5.764020 1.865569 3.193430 32 H 11.597129 9.650581 9.256605 5.428029 4.717446 33 H 8.422191 6.660225 6.191028 4.477969 1.774610 34 H 0.987367 3.446238 3.824115 10.431235 8.102727 35 H 2.007518 0.977243 3.530172 9.609531 7.026294 36 H 7.089543 8.923785 6.853254 11.165306 10.541825 37 H 7.662117 9.116771 6.618951 9.921642 9.758095 38 H 5.044002 3.897275 3.383513 5.930961 2.476339 39 H 4.323910 4.128363 2.747301 6.386540 3.576141 40 H 2.558981 3.002172 2.066220 8.684362 7.137129 41 H 4.331918 2.462970 2.049800 6.277005 4.182367 42 H 2.081450 3.347772 2.874063 8.658552 5.993561 43 H 2.889909 2.080838 3.301990 8.279778 5.021363 44 H 4.939052 5.165328 2.216909 6.280001 5.501919 45 H 6.617500 7.475849 4.657762 7.492254 7.365832 16 17 18 19 20 16 O 0.000000 17 O 11.303036 0.000000 18 N 12.738011 4.573626 0.000000 19 N 9.524674 2.286712 4.056801 0.000000 20 N 11.840527 2.287721 2.286545 2.385996 0.000000 21 C 6.250423 5.713392 7.402185 4.026015 6.230345 22 C 8.620768 2.684550 5.535652 1.483622 3.714144 23 C 6.499932 4.923524 7.342292 3.482921 5.837607 24 C 8.867742 2.940124 6.340090 2.542525 4.400672 25 C 7.590104 4.409972 7.637198 3.692548 5.821313 26 C 10.909146 1.239005 3.542502 1.424505 1.355572 27 C 11.592924 3.475295 1.358909 2.698192 1.325844 28 C 9.229313 3.527877 3.623972 1.359873 2.768596 29 C 10.321217 4.027966 2.417059 2.364630 2.425821 30 H 1.814783 10.834982 11.818293 8.906520 11.118911 31 H 5.473249 9.239458 8.815559 7.008499 8.759032 32 H 3.383464 13.109242 14.184561 11.282376 13.489695 33 H 3.215550 9.924175 11.260180 8.167318 10.389714 34 H 10.610955 1.776762 6.161872 3.012871 3.925292 35 H 8.666383 4.334275 8.377138 4.463853 6.275889 36 H 13.598835 4.629875 1.010470 4.597247 2.439275 37 H 12.787304 5.473102 1.008087 4.665476 3.202928 38 H 5.822910 6.558882 8.423836 5.042790 7.221939 39 H 7.259427 5.271038 6.730129 3.649967 5.625898 40 H 9.011153 2.581011 5.885952 2.087095 3.930508 41 H 5.654942 5.746725 8.207520 4.341401 6.722202 42 H 9.181531 3.149152 5.959959 2.601548 4.209377 43 H 7.651675 5.115891 8.248465 4.487466 6.494803 44 H 8.201821 4.359078 4.559009 2.073235 3.848182 45 H 10.315177 5.111116 2.704414 3.351171 3.404580 21 22 23 24 25 21 C 0.000000 22 C 3.343096 0.000000 23 C 1.522658 2.352609 0.000000 24 C 3.218274 1.551332 2.396336 0.000000 25 C 2.540486 2.400217 1.533192 1.541258 0.000000 26 C 5.289941 2.474134 4.701749 3.128379 4.554343 27 C 6.178934 4.177720 6.018737 5.029522 6.303326 28 C 3.988643 2.489797 3.827575 3.583160 4.467272 29 C 5.170725 3.738205 5.166340 4.738065 5.757094 30 H 6.167181 8.177278 6.348212 8.730145 7.658556 31 H 4.588309 6.971291 5.620624 7.509515 7.028810 32 H 7.462504 10.530199 8.267014 10.466865 9.215145 33 H 4.258663 7.394917 5.126244 7.262381 6.064175 34 H 5.115859 2.512931 4.192657 1.910178 3.207284 35 H 4.411586 3.088318 3.142448 2.337275 1.910117 36 H 8.163970 6.035691 8.004224 6.767573 8.153900 37 H 7.729370 6.137475 7.776642 7.032643 8.234360 38 H 1.093110 4.245499 2.165461 3.841681 2.851749 39 H 1.093774 3.273035 2.179704 2.985362 2.777528 40 H 4.257262 1.095553 3.028737 2.180901 2.916356 41 H 2.155636 3.129422 1.093811 3.301504 2.174026 42 H 3.112118 2.173720 2.824340 1.101872 2.185215 43 H 2.629674 3.358033 2.201891 2.201277 1.101578 44 H 3.289771 2.635166 3.272973 3.728549 4.242623 45 H 5.537822 4.619809 5.735134 5.628974 6.508181 26 27 28 29 30 26 C 0.000000 27 C 2.324390 0.000000 28 C 2.425081 2.376299 0.000000 29 C 2.791132 1.431460 1.361389 0.000000 30 H 10.308520 10.747746 8.447069 9.430366 0.000000 31 H 8.354915 8.017287 6.059094 6.605760 4.670519 32 H 12.651615 13.136990 10.871453 11.835156 4.623257 33 H 9.503476 10.143301 7.872526 8.920812 4.059918 34 H 2.691479 4.973449 4.346506 5.206995 10.411460 35 H 4.922323 7.053128 5.554141 6.790706 8.769216 36 H 3.792701 2.029410 4.402035 3.313416 12.698688 37 H 4.373536 2.065356 3.969364 2.630825 11.771627 38 H 6.245151 7.213411 5.069276 6.230147 6.048636 39 H 4.790021 5.561342 3.596769 4.646361 7.144465 40 H 2.669047 4.563931 3.176468 4.310003 8.525598 41 H 5.572107 6.884079 4.628711 5.973270 5.546464 42 H 3.129024 4.723047 3.433017 4.436359 9.059544 43 H 5.284200 6.956907 5.184735 6.412713 7.938361 44 H 3.376378 3.394861 1.082511 2.158008 7.395406 45 H 3.874101 2.209894 2.132246 1.083191 9.320993 31 32 33 34 35 31 H 0.000000 32 H 6.010803 0.000000 33 H 4.242875 3.225604 0.000000 34 H 9.249472 12.346832 9.154473 0.000000 35 H 8.760868 10.596052 7.585245 2.813199 0.000000 36 H 9.804202 15.097903 12.126769 6.306284 8.713279 37 H 8.591381 14.181947 11.374501 7.024688 9.091138 38 H 4.810501 6.746899 3.524463 5.742995 4.666417 39 H 4.938732 8.215250 5.032566 4.791639 4.656583 40 H 7.773079 11.172811 8.102439 2.443841 2.923070 41 H 5.628334 7.721479 4.727367 4.962442 3.375241 42 H 7.285261 10.468528 7.243179 2.412923 3.316255 43 H 7.187523 8.914087 5.779322 3.787157 2.496284 44 H 5.053717 9.854964 6.916691 4.874230 5.540475 45 H 6.160307 11.706953 8.945251 6.251606 7.681742 36 37 38 39 40 36 H 0.000000 37 H 1.731398 0.000000 38 H 9.174641 8.757459 0.000000 39 H 7.476292 7.090636 1.781052 0.000000 40 H 6.268585 6.525817 5.097688 4.317383 0.000000 41 H 8.879178 8.596198 2.481141 3.077381 3.540062 42 H 6.423685 6.638029 3.727790 2.519564 3.034532 43 H 8.770562 8.846545 2.565023 2.754743 3.962806 44 H 5.399887 4.756084 4.375884 3.098843 3.401491 45 H 3.700261 2.501328 6.572214 5.042361 5.229405 41 42 43 44 45 41 H 0.000000 42 H 3.869626 0.000000 43 H 2.779462 2.428746 0.000000 44 H 3.959832 3.638863 4.938108 0.000000 45 H 6.477028 5.273573 7.117074 2.519077 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.722831 -1.490615 0.798658 2 15 0 -1.576313 -0.693787 -0.945294 3 15 0 -5.302910 0.830426 0.014478 4 8 0 -2.345974 -0.658853 0.515344 5 8 0 -4.800088 -0.726702 -0.153090 6 8 0 -0.081168 -0.333360 -0.565935 7 8 0 -4.109282 -1.125264 2.278269 8 8 0 -1.515328 -2.230969 -1.313355 9 8 0 -6.809128 0.814705 -0.505934 10 8 0 -4.505823 1.613291 -1.108051 11 8 0 4.445371 3.121458 -0.205149 12 8 0 2.088226 3.725918 0.783474 13 8 0 2.073438 0.695660 0.881682 14 8 0 -3.567539 -2.913347 0.425816 15 8 0 -2.234159 0.237716 -1.903766 16 8 0 -5.160427 1.233048 1.435892 17 8 0 6.095729 1.100600 0.416071 18 7 0 6.579401 -3.387299 -0.320734 19 7 0 4.198647 -0.175195 0.366308 20 7 0 6.358852 -1.146845 0.079278 21 6 0 0.572539 0.879807 -1.029083 22 6 0 3.427101 1.046491 0.702962 23 6 0 1.203240 1.590058 0.160979 24 6 0 3.467962 2.136227 -0.400413 25 6 0 2.074282 2.779310 -0.260499 26 6 0 5.613913 -0.033632 0.287599 27 6 0 5.769194 -2.324167 -0.075895 28 6 0 3.604620 -1.389879 0.221631 29 6 0 4.350136 -2.503324 -0.018842 30 1 0 -4.490463 -0.202009 2.322005 31 1 0 -2.199575 -2.771243 -0.834672 32 1 0 -6.876811 0.950902 -1.466220 33 1 0 -3.659288 1.171290 -1.407087 34 1 0 5.264637 2.622514 0.028844 35 1 0 2.989672 4.102973 0.768347 36 1 0 7.574188 -3.240292 -0.221552 37 1 0 6.229062 -4.330008 -0.251437 38 1 0 -0.154899 1.528101 -1.524500 39 1 0 1.324115 0.563702 -1.758160 40 1 0 3.846060 1.445391 1.633332 41 1 0 0.423729 1.912028 0.857485 42 1 0 3.568311 1.645445 -1.381833 43 1 0 1.736839 3.230974 -1.206863 44 1 0 2.526297 -1.399551 0.316263 45 1 0 3.881940 -3.471750 -0.146307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2741240 0.0591973 0.0523252 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3750.2742256804 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31205074 A.U. after 11 cycles Convg = 0.8199D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009938940 RMS 0.001697319 Step number 63 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 2.01D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00168 0.00444 0.00469 0.00562 0.00771 Eigenvalues --- 0.01019 0.01185 0.01232 0.01761 0.02138 Eigenvalues --- 0.02299 0.02529 0.02576 0.02644 0.02807 Eigenvalues --- 0.02900 0.02921 0.03229 0.03374 0.03618 Eigenvalues --- 0.03766 0.03995 0.04263 0.04455 0.05145 Eigenvalues --- 0.05305 0.05359 0.05565 0.05885 0.05938 Eigenvalues --- 0.06138 0.06373 0.06381 0.06767 0.07360 Eigenvalues --- 0.07538 0.07825 0.09136 0.11939 0.12022 Eigenvalues --- 0.12499 0.13885 0.14083 0.14466 0.14534 Eigenvalues --- 0.15008 0.15549 0.15779 0.15938 0.15995 Eigenvalues --- 0.15999 0.16055 0.16111 0.16230 0.16740 Eigenvalues --- 0.17010 0.17240 0.17573 0.18560 0.18606 Eigenvalues --- 0.18996 0.19638 0.19681 0.20221 0.20592 Eigenvalues --- 0.22065 0.22503 0.22679 0.23179 0.23371 Eigenvalues --- 0.24440 0.24808 0.24920 0.25049 0.25561 Eigenvalues --- 0.26269 0.27326 0.28718 0.29919 0.30014 Eigenvalues --- 0.32293 0.33712 0.33775 0.34085 0.34309 Eigenvalues --- 0.34333 0.34529 0.34767 0.37370 0.39204 Eigenvalues --- 0.39736 0.42189 0.42957 0.45053 0.47647 Eigenvalues --- 0.48471 0.49273 0.50255 0.51505 0.52732 Eigenvalues --- 0.53151 0.55542 0.56412 0.57555 0.60630 Eigenvalues --- 0.61067 0.61743 0.65294 0.67626 0.69551 Eigenvalues --- 0.72256 0.76825 0.77240 0.77876 0.80532 Eigenvalues --- 0.86794 0.87626 0.91519 0.92657 0.97093 Eigenvalues --- 0.97551 0.99545 0.99910 1.01102 1.03521 Eigenvalues --- 1.09596 1.20119 2.02905 5.890971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.72464 -0.25656 -1.47237 0.79181 0.12667 DIIS coeff's: 0.38351 -0.18769 -0.10095 -0.07180 0.09499 DIIS coeff's: -0.01742 -0.02236 0.00626 0.09499 -0.09047 DIIS coeff's: -0.16175 0.15850 Cosine: 0.527 > 0.000 Length: 0.595 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03544129 RMS(Int)= 0.00026794 Iteration 2 RMS(Cart)= 0.00057490 RMS(Int)= 0.00004251 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08658 -0.00032 0.00506 0.00043 0.00549 3.09207 R2 3.07618 -0.00237 -0.00040 0.00011 -0.00029 3.07588 R3 2.97118 -0.00109 0.00053 -0.00116 -0.00063 2.97055 R4 2.79481 -0.00020 -0.00035 -0.00004 -0.00039 2.79442 R5 3.12066 -0.00507 -0.00567 -0.00081 -0.00648 3.11418 R6 2.99346 -0.00007 0.00002 -0.00017 -0.00015 2.99331 R7 2.98918 0.00134 0.00223 0.00021 0.00244 2.99162 R8 2.81508 0.00237 0.00185 -0.00011 0.00174 2.81682 R9 3.10833 -0.00130 0.00595 -0.00030 0.00565 3.11398 R10 3.01159 -0.00081 -0.00040 -0.00079 -0.00119 3.01040 R11 2.99287 0.00177 -0.00373 -0.00065 -0.00438 2.98849 R12 2.80471 0.00054 0.00055 0.00034 0.00089 2.80560 R13 2.74734 0.00016 0.00002 0.00045 0.00048 2.74781 R14 1.88936 0.00061 0.00052 0.00044 0.00095 1.89031 R15 1.87952 -0.00028 -0.00083 -0.00038 -0.00121 1.87831 R16 1.83729 0.00006 0.00005 0.00002 0.00007 1.83736 R17 1.89106 0.00145 0.00408 0.00026 0.00435 1.89540 R18 2.64841 -0.00012 -0.00027 0.00026 -0.00001 2.64840 R19 1.86585 -0.00023 -0.00058 0.00042 -0.00016 1.86570 R20 2.66320 0.00008 0.00065 -0.00022 0.00043 2.66363 R21 1.84672 0.00005 0.00005 0.00013 0.00018 1.84690 R22 2.66406 0.00035 0.00037 0.00005 0.00044 2.66450 R23 2.72318 0.00001 -0.00077 0.00035 -0.00040 2.72278 R24 2.34138 -0.00020 0.00002 0.00027 0.00029 2.34167 R25 2.56797 0.00004 -0.00005 0.00004 -0.00001 2.56796 R26 1.90951 0.00001 -0.00014 0.00020 0.00006 1.90957 R27 1.90501 0.00001 -0.00013 0.00017 0.00004 1.90505 R28 2.80364 -0.00028 -0.00082 -0.00064 -0.00146 2.80218 R29 2.69192 0.00035 0.00011 0.00035 0.00045 2.69237 R30 2.56979 0.00004 0.00027 -0.00033 -0.00006 2.56973 R31 2.56166 0.00004 0.00018 -0.00020 -0.00002 2.56163 R32 2.50548 -0.00008 -0.00013 0.00013 0.00001 2.50549 R33 2.87741 0.00029 0.00052 0.00008 0.00060 2.87800 R34 2.06568 0.00002 0.00024 -0.00016 0.00008 2.06576 R35 2.06693 -0.00004 -0.00032 0.00004 -0.00027 2.06666 R36 2.93159 -0.00004 -0.00034 -0.00056 -0.00090 2.93070 R37 2.07029 -0.00003 -0.00017 0.00008 -0.00010 2.07020 R38 2.89731 -0.00020 -0.00054 0.00082 0.00028 2.89759 R39 2.06700 0.00003 0.00016 0.00003 0.00020 2.06720 R40 2.91256 -0.00006 -0.00076 0.00026 -0.00054 2.91202 R41 2.08224 -0.00001 -0.00011 0.00005 -0.00006 2.08218 R42 2.08168 -0.00000 0.00001 0.00003 0.00004 2.08172 R43 2.70507 0.00005 0.00003 0.00016 0.00020 2.70527 R44 2.57265 -0.00005 0.00010 -0.00014 -0.00003 2.57262 R45 2.04565 0.00001 0.00020 -0.00003 0.00017 2.04582 R46 2.04693 0.00001 -0.00015 0.00022 0.00007 2.04701 A1 1.79001 -0.00994 0.00102 -0.00023 0.00077 1.79078 A2 1.82564 -0.00176 -0.00421 -0.00066 -0.00490 1.82074 A3 1.93653 0.00525 -0.00018 -0.00137 -0.00154 1.93499 A4 1.85303 0.00602 0.00266 0.00137 0.00400 1.85703 A5 1.95361 -0.00109 -0.00114 -0.00063 -0.00176 1.95185 A6 2.07897 -0.00009 0.00172 0.00135 0.00308 2.08205 A7 1.79597 0.00155 -0.00042 0.00349 0.00311 1.79908 A8 1.81763 0.00134 0.00125 -0.00054 0.00073 1.81836 A9 1.92842 -0.00445 0.00187 -0.00031 0.00158 1.92999 A10 1.81362 -0.00033 -0.00022 -0.00074 -0.00096 1.81266 A11 2.01376 0.00053 -0.00057 -0.00165 -0.00221 2.01156 A12 2.06574 0.00162 -0.00171 0.00029 -0.00146 2.06427 A13 1.81967 0.00219 -0.00035 0.00176 0.00142 1.82109 A14 1.81511 -0.00541 0.00070 0.00107 0.00172 1.81682 A15 1.90183 0.00090 -0.00140 -0.00211 -0.00356 1.89827 A16 1.82254 0.00032 -0.00422 -0.00023 -0.00449 1.81806 A17 1.98903 -0.00045 -0.00065 -0.00129 -0.00194 1.98709 A18 2.09023 0.00212 0.00553 0.00118 0.00669 2.09692 A19 2.13593 -0.00356 -0.00381 0.00043 -0.00338 2.13255 A20 2.19813 -0.00922 -0.00767 0.00065 -0.00703 2.19110 A21 2.13883 0.00056 -0.00268 0.00394 0.00126 2.14010 A22 1.92778 -0.00040 -0.00535 0.00255 -0.00280 1.92499 A23 1.97075 0.00015 -0.00113 0.00163 0.00050 1.97125 A24 1.96811 -0.00003 0.00051 -0.00083 -0.00032 1.96779 A25 2.00338 0.00208 0.00398 -0.00027 0.00371 2.00710 A26 1.83015 -0.00012 -0.00051 0.00087 0.00036 1.83051 A27 1.83053 -0.00014 -0.00017 0.00039 0.00022 1.83075 A28 1.94119 0.00008 -0.00021 0.00017 0.00035 1.94153 A29 2.04369 -0.00002 0.00006 0.00020 0.00029 2.04397 A30 2.10833 0.00002 0.00037 0.00004 0.00045 2.10877 A31 2.06172 0.00001 0.00017 0.00021 0.00042 2.06214 A32 2.03462 0.00007 -0.00091 -0.00016 -0.00103 2.03360 A33 2.13235 0.00003 0.00080 0.00025 0.00109 2.13345 A34 2.11400 -0.00010 0.00014 -0.00017 -0.00005 2.11395 A35 2.09763 -0.00002 0.00020 -0.00042 -0.00025 2.09739 A36 1.90340 0.00008 0.00220 0.00107 0.00328 1.90668 A37 1.91777 -0.00004 -0.00092 0.00128 0.00035 1.91812 A38 1.85475 -0.00007 -0.00163 -0.00157 -0.00319 1.85156 A39 1.93181 -0.00003 -0.00067 0.00059 -0.00008 1.93173 A40 1.95105 0.00006 0.00054 -0.00115 -0.00059 1.95046 A41 1.90347 -0.00001 0.00038 -0.00026 0.00013 1.90360 A42 1.89990 0.00013 0.00024 -0.00048 -0.00030 1.89959 A43 1.86530 -0.00019 -0.00118 -0.00016 -0.00115 1.86415 A44 1.92853 0.00005 0.00005 0.00133 0.00132 1.92985 A45 1.98596 0.00016 0.00096 -0.00047 0.00043 1.98640 A46 1.86884 -0.00013 -0.00023 0.00002 -0.00017 1.86867 A47 1.91576 -0.00000 0.00016 -0.00017 -0.00006 1.91570 A48 1.92997 0.00010 0.00008 -0.00044 -0.00044 1.92953 A49 1.85026 -0.00006 -0.00016 0.00111 0.00111 1.85138 A50 1.86981 0.00005 0.00144 -0.00046 0.00096 1.87078 A51 1.96306 0.00006 -0.00108 -0.00071 -0.00188 1.96118 A52 1.91749 -0.00012 -0.00084 0.00155 0.00074 1.91823 A53 1.93008 -0.00001 0.00072 -0.00109 -0.00038 1.92970 A54 1.99664 -0.00007 -0.00047 0.00024 -0.00032 1.99633 A55 1.90145 -0.00010 0.00020 -0.00014 0.00002 1.90148 A56 1.95379 0.00002 0.00050 -0.00064 -0.00012 1.95368 A57 1.77697 0.00006 -0.00021 0.00020 0.00011 1.77708 A58 1.89971 0.00002 -0.00049 0.00054 0.00009 1.89980 A59 1.92735 0.00007 0.00041 -0.00012 0.00025 1.92761 A60 1.89968 -0.00003 0.00066 -0.00055 0.00013 1.89981 A61 1.91618 -0.00011 -0.00040 0.00053 0.00010 1.91628 A62 1.94338 0.00002 -0.00057 -0.00011 -0.00065 1.94274 A63 1.78752 0.00013 -0.00021 0.00087 0.00075 1.78827 A64 1.96078 -0.00006 0.00028 -0.00046 -0.00026 1.96052 A65 1.94990 0.00005 0.00027 -0.00021 0.00004 1.94994 A66 2.06190 0.00007 -0.00016 -0.00013 -0.00026 2.06163 A67 2.15796 -0.00009 0.00036 -0.00036 0.00002 2.15798 A68 2.06333 0.00001 -0.00022 0.00049 0.00025 2.06357 A69 2.03826 0.00000 -0.00006 0.00005 -0.00000 2.03826 A70 2.09476 -0.00005 -0.00001 0.00002 0.00001 2.09477 A71 2.15000 0.00004 0.00006 -0.00006 -0.00000 2.15000 A72 2.10614 0.00001 -0.00005 -0.00017 -0.00023 2.10590 A73 2.01952 0.00001 0.00087 0.00009 0.00097 2.02049 A74 2.15751 -0.00002 -0.00083 0.00008 -0.00074 2.15677 A75 2.03482 0.00006 -0.00003 0.00033 0.00029 2.03511 A76 2.13613 0.00002 -0.00000 0.00009 0.00009 2.13622 A77 2.11216 -0.00008 0.00004 -0.00043 -0.00039 2.11177 D1 -1.17838 0.00768 0.01258 0.00405 0.01666 -1.16172 D2 -3.10984 0.00533 0.01085 0.00287 0.01369 -3.09615 D3 0.91039 0.00326 0.01177 0.00254 0.01431 0.92470 D4 -1.13390 0.00679 0.01258 -0.00347 0.00908 -1.12482 D5 0.77693 0.00306 0.00918 -0.00382 0.00538 0.78230 D6 3.07245 0.00692 0.01270 -0.00142 0.01129 3.08374 D7 1.31504 -0.00471 -0.00778 0.00860 0.00083 1.31587 D8 -0.57044 0.00473 -0.00817 0.00860 0.00042 -0.57001 D9 -2.79312 0.00076 -0.01043 0.00715 -0.00328 -2.79640 D10 -2.71789 -0.00020 -0.00774 0.00341 -0.00435 -2.72223 D11 -0.82969 0.00040 -0.00767 0.00362 -0.00408 -0.83377 D12 1.40612 0.00057 -0.00791 0.00343 -0.00443 1.40169 D13 -2.01563 0.00215 -0.00925 0.00749 -0.00177 -2.01740 D14 2.37633 0.00028 -0.01046 0.00714 -0.00329 2.37303 D15 0.08587 -0.00199 -0.00749 0.00860 0.00110 0.08697 D16 0.37841 -0.00197 0.00814 -0.00891 -0.00078 0.37763 D17 2.25350 0.00005 0.00810 -0.00556 0.00252 2.25602 D18 -1.77023 0.00172 0.00575 -0.00825 -0.00247 -1.77270 D19 -2.58730 0.00001 0.01234 0.00147 0.01384 -2.57346 D20 1.79065 0.00081 0.01694 0.00072 0.01762 1.80827 D21 -0.45736 0.00118 0.01066 -0.00014 0.01052 -0.44683 D22 -1.52374 0.00269 0.01493 -0.00127 0.01365 -1.51009 D23 0.37602 -0.00232 0.01395 0.00046 0.01443 0.39045 D24 2.68806 0.00043 0.01725 0.00085 0.01810 2.70616 D25 -0.40811 0.00089 -0.04971 -0.00056 -0.05033 -0.45844 D26 -2.31122 0.00033 -0.04817 -0.00278 -0.05091 -2.36213 D27 1.71941 -0.00103 -0.04759 -0.00169 -0.04925 1.67016 D28 2.26315 -0.00035 -0.01898 -0.00919 -0.02816 2.23499 D29 0.14281 -0.00034 -0.01896 -0.01141 -0.03037 0.11244 D30 -1.91421 -0.00027 -0.01801 -0.01088 -0.02891 -1.94312 D31 0.80892 -0.00013 -0.00617 -0.00430 -0.01052 0.79839 D32 2.78401 -0.00015 -0.00658 -0.00402 -0.01055 2.77345 D33 -1.36250 -0.00012 -0.00560 -0.00470 -0.01029 -1.37279 D34 2.52201 -0.00000 0.00625 -0.00934 -0.00303 2.51899 D35 0.57837 -0.00008 0.00636 -0.01035 -0.00403 0.57434 D36 -1.59033 -0.00008 0.00670 -0.01039 -0.00370 -1.59403 D37 -2.31051 -0.00023 -0.00391 -0.00895 -0.01285 -2.32336 D38 -0.15856 -0.00008 -0.00331 -0.00990 -0.01321 -0.17177 D39 1.92507 -0.00017 -0.00381 -0.00945 -0.01323 1.91184 D40 1.90649 0.00020 0.00104 0.01107 0.01213 1.91862 D41 -0.22594 0.00011 0.00240 0.01149 0.01396 -0.21198 D42 -2.28743 0.00014 0.00095 0.01242 0.01336 -2.27407 D43 0.16645 -0.00001 -0.00136 -0.00010 -0.00146 0.16499 D44 -2.99339 -0.00004 -0.00157 0.00028 -0.00129 -2.99468 D45 2.90904 0.00001 0.00064 0.00118 0.00182 2.91087 D46 -0.25079 -0.00001 0.00044 0.00156 0.00199 -0.24880 D47 -3.03044 -0.00003 0.00932 0.00279 0.01219 -3.01825 D48 1.17473 0.00003 0.01003 0.00363 0.01358 1.18831 D49 -0.94527 0.00002 0.00939 0.00412 0.01350 -0.93177 D50 0.04049 -0.00007 0.01089 0.00156 0.01253 0.05302 D51 -2.03752 -0.00001 0.01160 0.00240 0.01393 -2.02359 D52 2.12566 -0.00001 0.01096 0.00289 0.01385 2.13951 D53 -0.08051 0.00003 -0.00245 0.00026 -0.00218 -0.08268 D54 3.05867 -0.00006 0.00004 0.00133 0.00138 3.06006 D55 3.13095 0.00006 -0.00402 0.00146 -0.00257 3.12838 D56 -0.01306 -0.00002 -0.00154 0.00253 0.00099 -0.01206 D57 -3.08146 0.00005 0.00020 -0.00124 -0.00101 -3.08247 D58 0.05405 0.00005 -0.00180 0.00035 -0.00144 0.05261 D59 -0.01369 0.00002 0.00184 -0.00252 -0.00069 -0.01438 D60 3.12182 0.00002 -0.00017 -0.00093 -0.00111 3.12071 D61 -3.11757 -0.00008 0.00282 0.00011 0.00294 -3.11463 D62 0.02657 0.00001 0.00018 -0.00102 -0.00083 0.02574 D63 3.10805 -0.00002 0.00064 -0.00007 0.00058 3.10863 D64 -0.01467 0.00001 0.00086 -0.00046 0.00040 -0.01426 D65 0.94197 0.00002 -0.00754 -0.00075 -0.00834 0.93362 D66 3.00681 0.00005 -0.00839 -0.00011 -0.00845 2.99837 D67 -1.11836 -0.00001 -0.00885 -0.00088 -0.00972 -1.12809 D68 3.05375 0.00001 -0.00768 0.00191 -0.00583 3.04793 D69 -1.16459 0.00004 -0.00853 0.00255 -0.00593 -1.17052 D70 0.99342 -0.00003 -0.00899 0.00178 -0.00720 0.98622 D71 -1.10375 0.00003 -0.00727 0.00120 -0.00613 -1.10988 D72 0.96109 0.00005 -0.00812 0.00184 -0.00623 0.95486 D73 3.11910 -0.00001 -0.00858 0.00107 -0.00751 3.11159 D74 2.51718 -0.00010 0.00271 0.00432 0.00703 2.52421 D75 0.46942 0.00001 0.00283 0.00426 0.00708 0.47650 D76 -1.56611 -0.00010 0.00265 0.00408 0.00671 -1.55940 D77 -1.66838 0.00003 0.00279 0.00332 0.00612 -1.66226 D78 2.56704 0.00014 0.00291 0.00326 0.00617 2.57321 D79 0.53151 0.00002 0.00273 0.00308 0.00580 0.53731 D80 0.42531 -0.00004 0.00325 0.00291 0.00615 0.43147 D81 -1.62245 0.00007 0.00338 0.00285 0.00621 -1.61624 D82 2.62521 -0.00005 0.00319 0.00267 0.00583 2.63104 D83 -1.51728 0.00002 -0.00019 -0.00904 -0.00926 -1.52654 D84 0.51072 -0.00006 -0.00048 -0.00823 -0.00873 0.50200 D85 2.60537 0.00004 -0.00014 -0.00819 -0.00835 2.59702 D86 2.65472 -0.00010 0.00046 -0.00881 -0.00836 2.64636 D87 -1.60046 -0.00018 0.00017 -0.00800 -0.00783 -1.60829 D88 0.49418 -0.00007 0.00050 -0.00796 -0.00745 0.48673 D89 0.50373 0.00003 0.00181 -0.00951 -0.00769 0.49604 D90 2.53173 -0.00005 0.00153 -0.00870 -0.00716 2.52458 D91 -1.65681 0.00006 0.00186 -0.00865 -0.00678 -1.66359 D92 -0.67964 0.00002 -0.00036 0.00219 0.00184 -0.67781 D93 -2.69571 0.00003 -0.00084 0.00216 0.00126 -2.69445 D94 1.48527 0.00000 -0.00117 0.00229 0.00111 1.48638 D95 1.43565 -0.00007 -0.00092 0.00250 0.00154 1.43719 D96 -0.58041 -0.00006 -0.00140 0.00247 0.00097 -0.57945 D97 -2.68262 -0.00009 -0.00173 0.00260 0.00081 -2.68181 D98 -2.83218 0.00001 -0.00139 0.00317 0.00180 -2.83038 D99 1.43493 0.00003 -0.00187 0.00314 0.00123 1.43616 D100 -0.66727 -0.00000 -0.00220 0.00327 0.00107 -0.66620 D101 -3.13398 0.00002 -0.00037 0.00011 -0.00026 -3.13424 D102 0.02075 0.00003 0.00014 0.00016 0.00030 0.02105 D103 -0.01185 -0.00001 -0.00059 0.00051 -0.00008 -0.01193 D104 -3.14030 -0.00000 -0.00009 0.00057 0.00048 -3.13982 D105 0.02531 0.00000 -0.00078 0.00100 0.00023 0.02554 D106 -3.12922 -0.00001 -0.00128 0.00095 -0.00032 -3.12955 D107 -3.10970 -0.00000 0.00140 -0.00072 0.00068 -3.10902 D108 0.01895 -0.00001 0.00090 -0.00077 0.00013 0.01908 Item Value Threshold Converged? Maximum Force 0.009939 0.002500 NO RMS Force 0.001697 0.001667 NO Maximum Displacement 0.146441 0.010000 NO RMS Displacement 0.035591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875023 0.000000 3 P 2.912553 4.111440 0.000000 4 O 1.636255 1.647953 3.340596 0.000000 5 O 1.627687 3.307358 1.647847 2.547360 0.000000 6 O 4.060050 1.583989 5.360065 2.531052 4.747219 7 O 1.571947 4.115336 3.221907 2.533926 2.562266 8 O 3.141617 1.583099 5.022512 2.549607 3.777920 9 O 4.063725 5.448820 1.593034 4.806490 2.559995 10 O 3.733359 3.715446 1.581442 3.542034 2.546713 11 O 9.424975 7.167331 9.981624 7.793988 10.002400 12 O 7.802224 5.985054 7.927600 6.233496 8.235048 13 O 6.172963 4.300672 7.376207 4.608597 7.066179 14 O 1.478743 3.283345 4.145895 2.566657 2.574165 15 O 3.532357 1.490597 3.628788 2.581591 3.237213 16 O 3.131539 4.669904 1.484660 3.484901 2.548225 17 O 10.144134 8.011844 11.370404 8.602746 11.049532 18 N 10.529457 8.648242 12.600501 9.359064 11.694927 19 N 8.026517 5.958061 9.525807 6.544004 9.017961 20 N 10.100895 8.041601 11.802669 8.712579 11.166304 21 C 5.238876 2.665795 5.945258 3.645065 5.671421 22 C 7.567709 5.546868 8.712452 5.998404 8.436717 23 C 5.837673 3.756060 6.511441 4.206203 6.425334 24 C 8.134849 5.811413 8.845756 6.504530 8.742979 25 C 7.275142 5.080436 7.603036 5.649032 7.707229 26 C 9.448348 7.345095 10.921390 7.968345 10.437114 27 C 9.560196 7.605336 11.493922 8.291352 10.691210 28 C 7.340175 5.373410 9.154733 5.985471 8.431563 29 C 8.170710 6.292733 10.194065 6.952989 9.322759 30 H 2.135973 4.392146 2.654401 2.835982 2.551219 31 H 2.574261 2.172786 4.811481 2.511866 3.363786 32 H 4.581001 5.564535 2.163527 5.202185 2.971508 33 H 3.473116 2.816584 2.201724 2.972155 2.562599 34 H 9.897848 7.665977 10.678142 8.282915 10.592258 35 H 8.728978 6.831792 8.900898 7.145537 9.192182 36 H 11.468278 9.561735 13.491182 10.262992 12.632085 37 H 10.396233 8.674158 12.625177 9.347227 11.610287 38 H 5.230388 2.700660 5.404434 3.720964 5.344853 39 H 6.025199 3.274331 6.851294 4.490616 6.463676 40 H 8.130736 6.364760 9.246648 6.600343 9.055779 41 H 5.357925 3.734997 5.838658 3.785893 5.916979 42 H 8.229882 5.677742 9.000662 6.619943 8.784979 43 H 7.499064 5.140876 7.521927 5.902582 7.715255 44 H 6.257761 4.358570 8.116406 4.914363 7.360797 45 H 7.912838 6.205900 10.131802 6.855933 9.110828 6 7 8 9 10 6 O 0.000000 7 O 4.995602 0.000000 8 O 2.493281 4.566199 0.000000 9 O 6.813411 4.326681 6.147490 0.000000 10 O 4.856577 4.386648 4.850001 2.504377 0.000000 11 O 5.706988 9.848296 8.095673 11.463552 9.113410 12 O 4.799774 8.001169 7.270509 9.399220 7.151228 13 O 2.791350 6.561997 5.131023 8.944128 6.907160 14 O 4.451308 2.632931 2.777443 5.031053 4.871696 15 O 2.597214 4.769702 2.638879 4.797405 2.737002 16 O 5.639805 2.708480 5.695655 2.579677 2.657692 17 O 6.429828 10.565614 8.520877 12.913201 10.718435 18 N 7.350427 11.194226 8.297020 14.041114 12.202965 19 N 4.393523 8.542138 6.332222 11.062390 9.001045 20 N 6.540541 10.655133 8.118671 13.316176 11.279275 21 C 1.454079 6.073389 3.756984 7.387038 5.124900 22 C 3.981439 7.964710 6.279354 10.269258 8.136814 23 C 2.427678 6.318715 4.917881 8.041066 5.828568 24 C 4.328110 8.655276 6.697459 10.338444 8.015489 25 C 3.799314 7.734956 6.252756 9.072618 6.724874 26 C 5.781076 9.943381 7.669598 12.456981 10.346856 27 C 6.216555 10.189216 7.442922 12.969417 11.062030 28 C 3.924681 7.958158 5.447647 10.654554 8.747302 29 C 4.978674 8.843897 6.062075 11.649949 9.833060 30 H 5.268814 1.000310 5.110609 3.779576 3.894449 31 H 3.241439 4.008997 0.993961 5.841789 4.943309 32 H 6.968592 5.087900 6.221178 0.972290 2.482570 33 H 3.954413 4.379876 4.003880 3.308549 1.003004 34 H 6.138451 10.310839 8.458255 12.187171 9.876737 35 H 5.560467 8.930455 8.047832 10.366159 8.095297 36 H 8.215124 12.091884 9.270152 14.950681 13.064388 37 H 7.492984 11.079895 8.153521 14.027754 12.315597 38 H 2.095573 6.106048 3.994686 6.762952 4.370475 39 H 2.047352 6.977087 4.014345 8.231784 5.960470 40 H 4.841221 8.336940 7.150319 10.824339 8.756741 41 H 2.715145 5.629762 5.065308 7.391368 5.285433 42 H 4.230749 8.933570 6.403587 10.442960 8.086046 43 H 4.050225 8.088106 6.351828 8.897884 6.452247 44 H 2.956253 6.901703 4.462872 9.610803 7.772818 45 H 5.085868 8.650553 5.712071 11.529383 9.865313 11 12 13 14 15 11 O 0.000000 12 O 2.625773 0.000000 13 O 3.563422 3.038776 0.000000 14 O 10.046555 8.727242 6.698600 0.000000 15 O 7.471692 6.141587 5.134361 4.143182 0.000000 16 O 9.861137 7.623883 7.192991 4.546536 4.496787 17 O 2.686586 4.799628 4.067471 10.457619 8.715635 18 N 6.844079 8.483913 6.197864 10.192171 9.718414 19 N 3.350903 4.454992 2.353122 8.230075 6.854991 20 N 4.683330 6.515344 4.732126 10.088215 8.970965 21 C 4.553312 3.696651 2.436450 5.803622 3.008339 22 C 2.482683 2.997254 1.409995 8.032385 6.283133 23 C 3.604445 2.394700 1.440832 6.563197 4.214036 24 C 1.401471 2.415057 2.378629 8.695608 6.198962 25 C 2.396066 1.409531 2.377117 8.043629 5.253001 26 C 3.399750 5.175400 3.661886 9.619732 8.184746 27 C 5.599545 7.133360 4.867210 9.372115 8.648455 28 C 4.601488 5.367538 2.670695 7.333887 6.449384 29 C 5.620365 6.677049 4.028592 7.944712 7.418492 30 H 9.836268 7.795316 6.738334 3.435538 4.789460 31 H 8.908252 7.951459 5.765360 1.869038 3.194934 32 H 11.586301 9.613616 9.223265 5.424775 4.704844 33 H 8.396630 6.613964 6.150741 4.490815 1.738789 34 H 0.987284 3.441195 3.820857 10.422090 8.107755 35 H 2.005865 0.977336 3.534831 9.606008 7.004048 36 H 7.085061 8.922304 6.852385 11.169537 10.599930 37 H 7.655108 9.117312 6.618654 9.927933 9.814882 38 H 5.050315 3.892860 3.383066 5.937861 2.470717 39 H 4.327268 4.123832 2.749174 6.392054 3.594551 40 H 2.559381 2.998603 2.067309 8.667288 7.122046 41 H 4.329071 2.460983 2.050404 6.277215 4.149280 42 H 2.081342 3.347698 2.869564 8.658123 6.014021 43 H 2.890250 2.080600 3.300774 8.283924 5.015155 44 H 4.932160 5.170743 2.219803 6.277082 5.515399 45 H 6.607925 7.478312 4.658337 7.499888 7.410398 16 17 18 19 20 16 O 0.000000 17 O 11.220073 0.000000 18 N 12.678381 4.573719 0.000000 19 N 9.450532 2.286870 4.056912 0.000000 20 N 11.768178 2.287855 2.286542 2.386366 0.000000 21 C 6.207366 5.734255 7.427242 4.041875 6.255231 22 C 8.539100 2.682942 5.534943 1.482847 3.713200 23 C 6.435247 4.927788 7.350274 3.487350 5.844632 24 C 8.806176 2.950702 6.339702 2.541837 4.404522 25 C 7.534829 4.415019 7.639571 3.693423 5.825200 26 C 10.832079 1.239158 3.542394 1.424743 1.355558 27 C 11.528886 3.475301 1.358904 2.698303 1.325848 28 C 9.165124 3.528018 3.624187 1.359842 2.769043 29 C 10.262992 4.027829 2.417156 2.364429 2.425916 30 H 1.807038 10.783047 11.778008 8.863958 11.071451 31 H 5.447407 9.262070 8.860025 7.029177 8.793463 32 H 3.384833 13.104458 14.212360 11.276082 13.501715 33 H 3.205238 9.910500 11.274991 8.152075 10.391160 34 H 10.535358 1.779188 6.153703 3.005882 3.919985 35 H 8.596447 4.325249 8.370955 4.460093 6.268899 36 H 13.533260 4.630310 1.010501 4.597685 2.439444 37 H 12.730371 5.473565 1.008107 4.665809 3.203232 38 H 5.793735 6.582982 8.453111 5.059675 7.250416 39 H 7.222152 5.304481 6.765804 3.674489 5.663627 40 H 8.910206 2.569191 5.884741 2.086263 3.925620 41 H 5.582989 5.741192 8.212428 4.342032 6.722827 42 H 9.134346 3.172441 5.963102 2.602872 4.221237 43 H 7.617694 5.127154 8.252504 4.488805 6.502410 44 H 8.141380 4.359890 4.558858 2.073901 3.848771 45 H 10.265731 5.111015 2.704636 3.350906 3.404738 21 22 23 24 25 21 C 0.000000 22 C 3.349678 0.000000 23 C 1.522974 2.352906 0.000000 24 C 3.222797 1.550857 2.396950 0.000000 25 C 2.539275 2.399734 1.533339 1.540973 0.000000 26 C 5.312120 2.472886 4.707557 3.134266 4.558479 27 C 6.202237 4.177026 6.026038 5.029017 6.305367 28 C 4.002032 2.489832 3.832540 3.577381 4.465959 29 C 5.188594 3.737830 5.172730 4.733195 5.756680 30 H 6.162376 8.133812 6.327891 8.705837 7.645562 31 H 4.588830 6.979807 5.622095 7.514323 7.029071 32 H 7.459057 10.506176 8.242999 10.459755 9.200322 33 H 4.237700 7.362765 5.089628 7.239911 6.033693 34 H 5.121028 2.508493 4.190484 1.910365 3.205502 35 H 4.410455 3.086984 3.142236 2.336368 1.910535 36 H 8.190294 6.035127 8.012078 6.769558 8.157355 37 H 7.751544 6.137291 7.783992 7.030646 8.235687 38 H 1.093152 4.252257 2.165712 3.849680 2.852911 39 H 1.093630 3.284709 2.179458 2.990271 2.772600 40 H 4.259105 1.095501 3.024092 2.180402 2.912530 41 H 2.156529 3.125864 1.093915 3.299960 2.173961 42 H 3.119084 2.173348 2.825813 1.101842 2.185124 43 H 2.625477 3.357395 2.201852 2.201070 1.101597 44 H 3.294516 2.636910 3.277006 3.720593 4.239934 45 H 5.553045 4.619590 5.741328 5.622149 6.506654 26 27 28 29 30 26 C 0.000000 27 C 2.324218 0.000000 28 C 2.425231 2.376591 0.000000 29 C 2.790892 1.431567 1.361371 0.000000 30 H 10.260274 10.706422 8.411948 9.396318 0.000000 31 H 8.381528 8.055753 6.084237 6.641308 4.668374 32 H 12.652763 13.154872 10.871579 11.848720 4.609450 33 H 9.495282 10.149945 7.863442 8.923959 4.070567 34 H 2.687575 4.965253 4.337202 5.196893 10.372074 35 H 4.915635 7.047480 5.552019 6.787137 8.745668 36 H 3.792848 2.029603 4.402539 3.313723 12.652267 37 H 4.373691 2.065622 3.969733 2.631116 11.732546 38 H 6.270109 7.239945 5.083373 6.249941 6.056487 39 H 4.824624 5.595279 3.615328 4.670941 7.141016 40 H 2.661821 4.562858 3.180693 4.312738 8.466168 41 H 5.570526 6.888112 4.634565 5.980079 5.526607 42 H 3.144236 4.725777 3.423295 4.429252 9.044061 43 H 5.292349 6.960288 5.181002 6.410704 7.942010 44 H 3.377057 3.394967 1.082602 2.157649 7.366681 45 H 3.873902 2.210076 2.132029 1.083229 9.293565 31 32 33 34 35 31 H 0.000000 32 H 5.998093 0.000000 33 H 4.234226 3.245287 0.000000 34 H 9.255887 12.333860 9.128661 0.000000 35 H 8.761885 10.563588 7.543353 2.806442 0.000000 36 H 9.847910 15.124209 12.140385 6.300380 8.706494 37 H 8.635817 14.209395 11.389547 7.016430 9.086300 38 H 4.806476 6.749315 3.506580 5.751448 4.665039 39 H 4.942966 8.225304 5.022493 4.800971 4.653658 40 H 7.778747 11.128721 8.055619 2.439150 2.918325 41 H 5.631643 7.682459 4.679805 4.955121 3.372121 42 H 7.291061 10.481058 7.235815 2.417107 3.315483 43 H 7.184396 8.916414 5.760584 3.788169 2.497689 44 H 5.071239 9.847523 6.900652 4.865751 5.541887 45 H 6.199443 11.725823 8.953264 6.240668 7.678999 36 37 38 39 40 36 H 0.000000 37 H 1.731661 0.000000 38 H 9.205668 8.783413 0.000000 39 H 7.514695 7.121691 1.781049 0.000000 40 H 6.266144 6.527129 5.097887 4.325905 0.000000 41 H 8.882158 8.602202 2.479527 3.077612 3.528875 42 H 6.431478 6.636961 3.741228 2.526643 3.035140 43 H 8.777057 8.848023 2.566068 2.742315 3.959577 44 H 5.400107 4.755861 4.380725 3.102801 3.409987 45 H 3.700641 2.501597 6.589401 5.061504 5.233792 41 42 43 44 45 41 H 0.000000 42 H 3.870377 0.000000 43 H 2.781757 2.428460 0.000000 44 H 3.969380 3.622401 4.930161 0.000000 45 H 6.486214 5.262062 7.112429 2.518098 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.713126 -1.512574 0.783857 2 15 0 -1.594038 -0.678180 -0.970853 3 15 0 -5.276562 0.834549 0.056085 4 8 0 -2.332791 -0.680292 0.502235 5 8 0 -4.796152 -0.728873 -0.144709 6 8 0 -0.088942 -0.334395 -0.616568 7 8 0 -4.076356 -1.170208 2.274450 8 8 0 -1.547032 -2.205847 -1.383439 9 8 0 -6.796715 0.844485 -0.420143 10 8 0 -4.509651 1.622181 -1.080771 11 8 0 4.437231 3.116834 -0.201242 12 8 0 2.072188 3.722357 0.765502 13 8 0 2.055077 0.684853 0.851748 14 8 0 -3.566108 -2.927991 0.381788 15 8 0 -2.265630 0.281763 -1.892457 16 8 0 -5.091014 1.212029 1.479916 17 8 0 6.083094 1.102725 0.471250 18 7 0 6.593852 -3.377956 -0.291327 19 7 0 4.190368 -0.176455 0.366086 20 7 0 6.359308 -1.141564 0.123179 21 6 0 0.562165 0.886664 -1.063133 22 6 0 3.410082 1.041240 0.693515 23 6 0 1.190769 1.587136 0.134216 24 6 0 3.461178 2.132463 -0.407293 25 6 0 2.066829 2.775820 -0.278919 26 6 0 5.607118 -0.031825 0.323748 27 6 0 5.775866 -2.318434 -0.056949 28 6 0 3.602472 -1.390818 0.196179 29 6 0 4.356078 -2.500519 -0.036142 30 1 0 -4.451562 -0.245003 2.336389 31 1 0 -2.222942 -2.756966 -0.906604 32 1 0 -6.889630 0.981579 -1.378224 33 1 0 -3.651722 1.200227 -1.383971 34 1 0 5.251602 2.617926 0.048998 35 1 0 2.974990 4.096670 0.760667 36 1 0 7.585810 -3.230088 -0.167770 37 1 0 6.243743 -4.321959 -0.240725 38 1 0 -0.165616 1.538524 -1.553435 39 1 0 1.315279 0.578695 -1.793887 40 1 0 3.815001 1.440458 1.629884 41 1 0 0.410063 1.908618 0.829772 42 1 0 3.570507 1.643400 -1.388577 43 1 0 1.737725 3.228476 -1.227765 44 1 0 2.522134 -1.404382 0.264822 45 1 0 3.892896 -3.468608 -0.183283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2735130 0.0593945 0.0524918 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3752.8190899699 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31256147 A.U. after 11 cycles Convg = 0.7766D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007452281 RMS 0.001352178 Step number 64 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.30D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00169 0.00437 0.00457 0.00516 0.00734 Eigenvalues --- 0.01008 0.01108 0.01231 0.01693 0.02157 Eigenvalues --- 0.02291 0.02526 0.02565 0.02643 0.02755 Eigenvalues --- 0.02892 0.02911 0.03234 0.03418 0.03629 Eigenvalues --- 0.03824 0.03928 0.04144 0.04465 0.05186 Eigenvalues --- 0.05317 0.05447 0.05554 0.05873 0.05940 Eigenvalues --- 0.06148 0.06372 0.06377 0.06763 0.07357 Eigenvalues --- 0.07485 0.07817 0.09133 0.11941 0.12028 Eigenvalues --- 0.12444 0.13896 0.14018 0.14475 0.14521 Eigenvalues --- 0.15103 0.15555 0.15743 0.15944 0.15994 Eigenvalues --- 0.15999 0.16042 0.16078 0.16228 0.16733 Eigenvalues --- 0.17024 0.17244 0.17532 0.18558 0.18607 Eigenvalues --- 0.19010 0.19638 0.19741 0.20252 0.20594 Eigenvalues --- 0.21951 0.22521 0.22752 0.23127 0.23245 Eigenvalues --- 0.24332 0.24792 0.24927 0.25050 0.25601 Eigenvalues --- 0.26309 0.27300 0.28671 0.29909 0.29939 Eigenvalues --- 0.31395 0.33556 0.33791 0.34008 0.34320 Eigenvalues --- 0.34330 0.34498 0.34641 0.37548 0.39192 Eigenvalues --- 0.39810 0.41858 0.42985 0.45002 0.47637 Eigenvalues --- 0.48471 0.49292 0.50236 0.51492 0.52760 Eigenvalues --- 0.53190 0.55220 0.56614 0.57294 0.60402 Eigenvalues --- 0.61066 0.61736 0.65698 0.67182 0.68787 Eigenvalues --- 0.72240 0.76823 0.77263 0.77999 0.80611 Eigenvalues --- 0.83315 0.87450 0.91591 0.92671 0.97055 Eigenvalues --- 0.98133 0.99560 0.99909 1.00934 1.04133 Eigenvalues --- 1.09994 1.23457 2.25778 5.885291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.23316 0.20024 -0.13388 -0.69007 0.07726 DIIS coeff's: 0.32925 0.36623 -0.18930 -0.24765 0.09676 DIIS coeff's: -0.01691 -0.04597 0.04235 -0.01425 0.08799 DIIS coeff's: -0.09960 -0.13715 0.14154 Cosine: 0.485 > 0.000 Length: 0.464 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03636726 RMS(Int)= 0.00025481 Iteration 2 RMS(Cart)= 0.00108671 RMS(Int)= 0.00003389 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00003389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09207 -0.00005 0.00379 0.00076 0.00454 3.09662 R2 3.07588 -0.00189 -0.00031 0.00020 -0.00011 3.07577 R3 2.97055 -0.00114 -0.00018 -0.00157 -0.00175 2.96880 R4 2.79442 -0.00005 -0.00010 0.00000 -0.00010 2.79432 R5 3.11418 -0.00351 -0.00295 -0.00074 -0.00369 3.11049 R6 2.99331 -0.00015 -0.00009 -0.00026 -0.00035 2.99296 R7 2.99162 0.00048 0.00091 -0.00011 0.00079 2.99242 R8 2.81682 0.00171 0.00154 -0.00027 0.00127 2.81809 R9 3.11398 -0.00128 0.00382 -0.00021 0.00361 3.11759 R10 3.01040 -0.00039 -0.00058 -0.00055 -0.00113 3.00927 R11 2.98849 0.00154 -0.00304 -0.00042 -0.00346 2.98503 R12 2.80560 0.00036 0.00036 0.00039 0.00075 2.80635 R13 2.74781 -0.00005 0.00017 -0.00010 0.00007 2.74788 R14 1.89031 0.00057 0.00062 0.00061 0.00123 1.89154 R15 1.87831 0.00001 -0.00019 -0.00019 -0.00038 1.87794 R16 1.83736 0.00004 -0.00011 0.00017 0.00006 1.83742 R17 1.89540 0.00098 0.00319 0.00002 0.00321 1.89861 R18 2.64840 0.00018 -0.00005 0.00033 0.00028 2.64868 R19 1.86570 -0.00005 -0.00037 0.00075 0.00038 1.86608 R20 2.66363 -0.00004 0.00043 -0.00029 0.00014 2.66377 R21 1.84690 0.00001 0.00012 0.00000 0.00012 1.84702 R22 2.66450 0.00023 0.00008 0.00013 0.00021 2.66472 R23 2.72278 0.00009 -0.00033 0.00034 0.00002 2.72279 R24 2.34167 -0.00033 0.00005 0.00027 0.00032 2.34199 R25 2.56796 -0.00004 -0.00011 -0.00001 -0.00012 2.56784 R26 1.90957 -0.00003 -0.00012 0.00011 -0.00001 1.90956 R27 1.90505 -0.00003 -0.00012 0.00010 -0.00003 1.90502 R28 2.80218 -0.00026 -0.00062 -0.00017 -0.00079 2.80138 R29 2.69237 0.00014 0.00000 0.00009 0.00009 2.69246 R30 2.56973 0.00001 0.00003 -0.00002 0.00001 2.56974 R31 2.56163 -0.00001 0.00014 -0.00024 -0.00011 2.56153 R32 2.50549 -0.00002 -0.00002 0.00013 0.00012 2.50561 R33 2.87800 0.00013 0.00014 0.00026 0.00040 2.87841 R34 2.06576 -0.00002 0.00016 -0.00021 -0.00004 2.06571 R35 2.06666 0.00004 -0.00032 0.00020 -0.00012 2.06654 R36 2.93070 -0.00015 -0.00055 -0.00016 -0.00071 2.92998 R37 2.07020 -0.00002 -0.00016 0.00009 -0.00006 2.07013 R38 2.89759 -0.00010 -0.00008 0.00060 0.00053 2.89812 R39 2.06720 -0.00000 0.00014 -0.00008 0.00006 2.06726 R40 2.91202 0.00011 -0.00074 0.00079 0.00003 2.91204 R41 2.08218 0.00002 -0.00005 0.00015 0.00009 2.08227 R42 2.08172 -0.00001 0.00004 -0.00010 -0.00006 2.08166 R43 2.70527 0.00000 0.00003 -0.00000 0.00004 2.70531 R44 2.57262 -0.00003 0.00006 -0.00004 0.00002 2.57264 R45 2.04582 -0.00004 0.00004 -0.00003 0.00001 2.04583 R46 2.04701 -0.00001 -0.00008 0.00010 0.00002 2.04703 A1 1.79078 -0.00745 0.00066 0.00038 0.00103 1.79181 A2 1.82074 -0.00165 -0.00223 -0.00037 -0.00262 1.81812 A3 1.93499 0.00440 -0.00094 -0.00052 -0.00145 1.93355 A4 1.85703 0.00454 0.00308 -0.00049 0.00255 1.85958 A5 1.95185 -0.00090 -0.00163 0.00058 -0.00103 1.95082 A6 2.08205 -0.00016 0.00112 0.00037 0.00147 2.08352 A7 1.79908 0.00101 0.00145 0.00115 0.00262 1.80170 A8 1.81836 0.00133 0.00061 -0.00072 -0.00009 1.81826 A9 1.92999 -0.00348 0.00143 0.00010 0.00153 1.93153 A10 1.81266 -0.00024 -0.00136 -0.00010 -0.00145 1.81121 A11 2.01156 0.00030 -0.00083 -0.00151 -0.00234 2.00921 A12 2.06427 0.00129 -0.00094 0.00115 0.00016 2.06444 A13 1.82109 0.00181 0.00057 0.00072 0.00133 1.82242 A14 1.81682 -0.00514 0.00055 -0.00127 -0.00079 1.81604 A15 1.89827 0.00107 -0.00159 0.00068 -0.00101 1.89726 A16 1.81806 0.00060 -0.00178 0.00029 -0.00148 1.81658 A17 1.98709 -0.00050 -0.00116 -0.00082 -0.00197 1.98511 A18 2.09692 0.00183 0.00343 0.00040 0.00381 2.10073 A19 2.13255 -0.00138 -0.00241 0.00071 -0.00169 2.13086 A20 2.19110 -0.00737 -0.00376 0.00054 -0.00321 2.18789 A21 2.14010 0.00062 -0.00012 0.00301 0.00289 2.14298 A22 1.92499 -0.00052 -0.00218 -0.00051 -0.00269 1.92230 A23 1.97125 0.00004 -0.00044 0.00083 0.00039 1.97164 A24 1.96779 -0.00000 -0.00048 0.00069 0.00020 1.96799 A25 2.00710 0.00121 -0.00029 -0.00011 -0.00039 2.00670 A26 1.83051 0.00022 -0.00020 0.00106 0.00086 1.83136 A27 1.83075 -0.00023 -0.00010 -0.00052 -0.00062 1.83013 A28 1.94153 -0.00002 -0.00007 -0.00020 0.00000 1.94153 A29 2.04397 -0.00001 0.00016 0.00018 0.00034 2.04432 A30 2.10877 0.00001 0.00037 -0.00003 0.00035 2.10912 A31 2.06214 0.00001 0.00030 0.00008 0.00038 2.06252 A32 2.03360 -0.00009 -0.00065 0.00007 -0.00054 2.03306 A33 2.13345 0.00008 0.00042 0.00025 0.00070 2.13415 A34 2.11395 0.00000 0.00021 -0.00033 -0.00013 2.11382 A35 2.09739 -0.00002 0.00009 -0.00015 -0.00008 2.09731 A36 1.90668 -0.00028 0.00275 -0.00082 0.00193 1.90861 A37 1.91812 -0.00000 -0.00067 0.00022 -0.00047 1.91765 A38 1.85156 0.00016 -0.00252 0.00027 -0.00223 1.84933 A39 1.93173 0.00007 -0.00038 0.00061 0.00023 1.93196 A40 1.95046 0.00006 0.00045 -0.00064 -0.00015 1.95031 A41 1.90360 -0.00001 0.00024 0.00035 0.00059 1.90419 A42 1.89959 0.00011 0.00018 -0.00043 -0.00029 1.89930 A43 1.86415 -0.00002 -0.00096 -0.00005 -0.00088 1.86327 A44 1.92985 0.00006 0.00053 0.00080 0.00129 1.93115 A45 1.98640 -0.00001 0.00037 0.00003 0.00037 1.98677 A46 1.86867 -0.00005 -0.00038 0.00015 -0.00020 1.86847 A47 1.91570 -0.00008 0.00030 -0.00047 -0.00021 1.91549 A48 1.92953 -0.00005 0.00016 -0.00100 -0.00090 1.92864 A49 1.85138 -0.00003 -0.00012 0.00056 0.00057 1.85195 A50 1.87078 0.00007 0.00098 -0.00012 0.00084 1.87162 A51 1.96118 0.00022 -0.00111 0.00077 -0.00041 1.96077 A52 1.91823 -0.00011 0.00021 0.00052 0.00076 1.91899 A53 1.92970 -0.00011 -0.00004 -0.00079 -0.00083 1.92887 A54 1.99633 -0.00011 -0.00058 0.00075 0.00011 1.99643 A55 1.90148 0.00001 0.00028 0.00038 0.00064 1.90212 A56 1.95368 0.00003 0.00039 -0.00037 0.00004 1.95372 A57 1.77708 0.00002 0.00003 -0.00060 -0.00050 1.77658 A58 1.89980 -0.00000 -0.00028 -0.00024 -0.00048 1.89932 A59 1.92761 0.00007 0.00012 0.00006 0.00016 1.92776 A60 1.89981 -0.00002 0.00034 -0.00004 0.00031 1.90012 A61 1.91628 -0.00007 0.00007 -0.00027 -0.00023 1.91605 A62 1.94274 0.00002 -0.00033 -0.00019 -0.00049 1.94225 A63 1.78827 0.00005 -0.00014 0.00020 0.00013 1.78840 A64 1.96052 -0.00003 0.00011 -0.00011 -0.00006 1.96046 A65 1.94994 0.00004 -0.00003 0.00043 0.00039 1.95033 A66 2.06163 -0.00013 -0.00003 -0.00036 -0.00037 2.06126 A67 2.15798 0.00015 0.00018 -0.00003 0.00016 2.15814 A68 2.06357 -0.00002 -0.00016 0.00039 0.00020 2.06377 A69 2.03826 0.00001 -0.00007 0.00010 0.00004 2.03830 A70 2.09477 -0.00006 0.00003 -0.00001 0.00003 2.09480 A71 2.15000 0.00005 0.00003 -0.00009 -0.00006 2.14994 A72 2.10590 -0.00001 -0.00008 0.00009 -0.00001 2.10590 A73 2.02049 -0.00007 0.00076 -0.00033 0.00044 2.02093 A74 2.15677 0.00008 -0.00069 0.00025 -0.00043 2.15634 A75 2.03511 0.00000 -0.00000 0.00010 0.00010 2.03521 A76 2.13622 0.00002 0.00005 0.00010 0.00015 2.13637 A77 2.11177 -0.00002 -0.00005 -0.00020 -0.00026 2.11151 D1 -1.16172 0.00601 0.01415 0.00457 0.01879 -1.14293 D2 -3.09615 0.00430 0.01146 0.00509 0.01654 -3.07961 D3 0.92470 0.00282 0.01230 0.00522 0.01748 0.94217 D4 -1.12482 0.00586 0.00166 -0.00468 -0.00303 -1.12785 D5 0.78230 0.00269 0.00045 -0.00510 -0.00464 0.77766 D6 3.08374 0.00544 0.00314 -0.00457 -0.00143 3.08230 D7 1.31587 -0.00382 -0.00042 0.00298 0.00257 1.31844 D8 -0.57001 0.00340 -0.00134 0.00288 0.00154 -0.56847 D9 -2.79640 0.00055 -0.00281 0.00223 -0.00059 -2.79699 D10 -2.72223 -0.00006 -0.00243 -0.00064 -0.00306 -2.72529 D11 -0.83377 0.00046 -0.00315 -0.00059 -0.00377 -0.83754 D12 1.40169 0.00081 -0.00311 0.00041 -0.00268 1.39901 D13 -2.01740 0.00193 0.01139 0.00822 0.01959 -1.99781 D14 2.37303 0.00024 0.01060 0.00864 0.01928 2.39231 D15 0.08697 -0.00150 0.01370 0.00831 0.02199 0.10896 D16 0.37763 -0.00148 0.00243 -0.00715 -0.00471 0.37292 D17 2.25602 -0.00002 0.00380 -0.00618 -0.00239 2.25363 D18 -1.77270 0.00116 0.00070 -0.00746 -0.00676 -1.77946 D19 -2.57346 0.00019 0.01113 0.00164 0.01278 -2.56068 D20 1.80827 0.00073 0.01273 0.00152 0.01421 1.82248 D21 -0.44683 0.00117 0.00923 0.00143 0.01069 -0.43614 D22 -1.51009 0.00255 0.00042 0.00382 0.00422 -1.50588 D23 0.39045 -0.00220 0.00049 0.00280 0.00330 0.39376 D24 2.70616 0.00036 0.00267 0.00296 0.00564 2.71180 D25 -0.45844 0.00099 -0.02434 0.00131 -0.02315 -0.48159 D26 -2.36213 0.00062 -0.02469 0.00087 -0.02380 -2.38593 D27 1.67016 -0.00071 -0.02416 0.00142 -0.02264 1.64752 D28 2.23499 -0.00031 -0.03493 -0.01111 -0.04601 2.18898 D29 0.11244 -0.00022 -0.03576 -0.01147 -0.04723 0.06521 D30 -1.94312 -0.00029 -0.03425 -0.01216 -0.04644 -1.98955 D31 0.79839 -0.00021 -0.00285 -0.00496 -0.00784 0.79056 D32 2.77345 -0.00025 -0.00298 -0.00502 -0.00798 2.76547 D33 -1.37279 -0.00015 -0.00239 -0.00492 -0.00731 -1.38010 D34 2.51899 -0.00001 0.00367 -0.00389 -0.00017 2.51882 D35 0.57434 -0.00003 0.00364 -0.00397 -0.00036 0.57398 D36 -1.59403 -0.00004 0.00385 -0.00419 -0.00036 -1.59439 D37 -2.32336 -0.00009 -0.00406 -0.00690 -0.01094 -2.33430 D38 -0.17177 -0.00004 -0.00408 -0.00715 -0.01120 -0.18297 D39 1.91184 -0.00013 -0.00401 -0.00729 -0.01127 1.90057 D40 1.91862 0.00026 0.00220 0.00755 0.00976 1.92838 D41 -0.21198 0.00004 0.00351 0.00684 0.01042 -0.20156 D42 -2.27407 0.00014 0.00316 0.00753 0.01068 -2.26339 D43 0.16499 0.00001 -0.00125 0.00019 -0.00106 0.16393 D44 -2.99468 -0.00004 -0.00114 0.00012 -0.00102 -2.99569 D45 2.91087 0.00003 0.00116 0.00085 0.00201 2.91287 D46 -0.24880 -0.00002 0.00127 0.00078 0.00205 -0.24675 D47 -3.01825 -0.00019 0.00818 0.00031 0.00853 -3.00972 D48 1.18831 -0.00024 0.00902 0.00065 0.00962 1.19793 D49 -0.93177 -0.00009 0.00869 0.00112 0.00979 -0.92198 D50 0.05302 -0.00016 0.00894 0.00003 0.00902 0.06205 D51 -2.02359 -0.00021 0.00978 0.00037 0.01011 -2.01348 D52 2.13951 -0.00006 0.00945 0.00083 0.01028 2.14979 D53 -0.08268 0.00006 -0.00182 0.00046 -0.00135 -0.08404 D54 3.06006 -0.00014 0.00065 0.00122 0.00188 3.06194 D55 3.12838 0.00003 -0.00258 0.00071 -0.00187 3.12651 D56 -0.01206 -0.00017 -0.00011 0.00148 0.00136 -0.01070 D57 -3.08247 0.00008 -0.00020 -0.00094 -0.00112 -3.08360 D58 0.05261 0.00004 -0.00194 0.00033 -0.00160 0.05101 D59 -0.01438 0.00010 0.00060 -0.00122 -0.00062 -0.01500 D60 3.12071 0.00007 -0.00114 0.00005 -0.00110 3.11961 D61 -3.11463 -0.00009 0.00213 0.00007 0.00220 -3.11244 D62 0.02574 0.00012 -0.00050 -0.00074 -0.00123 0.02451 D63 3.10863 -0.00006 0.00074 -0.00029 0.00046 3.10909 D64 -0.01426 -0.00001 0.00063 -0.00022 0.00041 -0.01385 D65 0.93362 0.00007 -0.00571 -0.00067 -0.00642 0.92720 D66 2.99837 0.00015 -0.00647 -0.00013 -0.00657 2.99180 D67 -1.12809 0.00008 -0.00715 -0.00023 -0.00738 -1.13546 D68 3.04793 -0.00006 -0.00502 -0.00054 -0.00560 3.04233 D69 -1.17052 0.00001 -0.00578 -0.00000 -0.00574 -1.17626 D70 0.98622 -0.00005 -0.00646 -0.00010 -0.00655 0.97966 D71 -1.10988 0.00001 -0.00465 -0.00010 -0.00479 -1.11467 D72 0.95486 0.00009 -0.00541 0.00043 -0.00493 0.94993 D73 3.11159 0.00002 -0.00608 0.00033 -0.00575 3.10585 D74 2.52421 -0.00003 0.00304 0.00482 0.00786 2.53207 D75 0.47650 0.00001 0.00298 0.00438 0.00735 0.48385 D76 -1.55940 -0.00008 0.00292 0.00470 0.00761 -1.55180 D77 -1.66226 0.00009 0.00284 0.00426 0.00711 -1.65515 D78 2.57321 0.00013 0.00277 0.00382 0.00660 2.57981 D79 0.53731 0.00004 0.00272 0.00414 0.00686 0.54417 D80 0.43147 -0.00004 0.00281 0.00414 0.00695 0.43841 D81 -1.61624 -0.00000 0.00275 0.00370 0.00644 -1.60981 D82 2.63104 -0.00008 0.00269 0.00402 0.00669 2.63773 D83 -1.52654 0.00003 -0.00166 -0.00348 -0.00517 -1.53171 D84 0.50200 -0.00003 -0.00151 -0.00370 -0.00524 0.49676 D85 2.59702 0.00003 -0.00158 -0.00313 -0.00473 2.59229 D86 2.64636 -0.00002 -0.00114 -0.00307 -0.00421 2.64215 D87 -1.60829 -0.00008 -0.00099 -0.00329 -0.00427 -1.61256 D88 0.48673 -0.00001 -0.00105 -0.00271 -0.00376 0.48297 D89 0.49604 0.00005 -0.00058 -0.00371 -0.00428 0.49176 D90 2.52458 -0.00002 -0.00043 -0.00393 -0.00435 2.52023 D91 -1.66359 0.00005 -0.00049 -0.00336 -0.00384 -1.66743 D92 -0.67781 0.00006 -0.00000 -0.00102 -0.00102 -0.67883 D93 -2.69445 0.00008 -0.00033 -0.00097 -0.00135 -2.69579 D94 1.48638 0.00007 -0.00036 -0.00116 -0.00154 1.48483 D95 1.43719 -0.00005 -0.00053 -0.00030 -0.00087 1.43632 D96 -0.57945 -0.00003 -0.00086 -0.00025 -0.00120 -0.58065 D97 -2.68181 -0.00005 -0.00090 -0.00044 -0.00139 -2.68320 D98 -2.83038 -0.00002 -0.00076 -0.00086 -0.00161 -2.83199 D99 1.43616 0.00000 -0.00109 -0.00080 -0.00193 1.43423 D100 -0.66620 -0.00001 -0.00112 -0.00100 -0.00213 -0.66833 D101 -3.13424 0.00000 -0.00026 0.00057 0.00030 -3.13394 D102 0.02105 0.00004 0.00028 0.00053 0.00081 0.02187 D103 -0.01193 -0.00005 -0.00015 0.00050 0.00035 -0.01158 D104 -3.13982 -0.00002 0.00040 0.00046 0.00086 -3.13896 D105 0.02554 0.00000 -0.00047 0.00025 -0.00022 0.02532 D106 -3.12955 -0.00003 -0.00101 0.00029 -0.00072 -3.13027 D107 -3.10902 0.00004 0.00143 -0.00113 0.00030 -3.10872 D108 0.01908 0.00001 0.00088 -0.00109 -0.00021 0.01887 Item Value Threshold Converged? Maximum Force 0.007452 0.002500 NO RMS Force 0.001352 0.001667 YES Maximum Displacement 0.132804 0.010000 NO RMS Displacement 0.036464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874071 0.000000 3 P 2.911790 4.096213 0.000000 4 O 1.638659 1.646001 3.342903 0.000000 5 O 1.627629 3.296221 1.649757 2.550247 0.000000 6 O 4.063041 1.583804 5.353505 2.531994 4.742065 7 O 1.571023 4.111161 3.220191 2.532544 2.563923 8 O 3.141166 1.583519 5.003833 2.548286 3.760510 9 O 4.061076 5.439460 1.592435 4.809746 2.562371 10 O 3.738271 3.706544 1.579609 3.555374 2.546033 11 O 9.390117 7.164976 9.936303 7.758255 9.971017 12 O 7.754225 5.965387 7.859822 6.190624 8.182646 13 O 6.123970 4.281963 7.318906 4.557376 7.017298 14 O 1.478688 3.288886 4.145671 2.567365 2.573176 15 O 3.531442 1.491268 3.604683 2.581852 3.225499 16 O 3.125319 4.647229 1.485056 3.476829 2.549214 17 O 10.104627 8.022113 11.323880 8.561629 11.018955 18 N 10.526840 8.684264 12.596223 9.346221 11.703660 19 N 7.996230 5.967861 9.489835 6.509319 8.993778 20 N 10.079084 8.066036 11.777447 8.684908 11.155248 21 C 5.235065 2.667759 5.930594 3.638025 5.663146 22 C 7.522951 5.539794 8.658378 5.951955 8.394779 23 C 5.802833 3.740194 6.463624 4.170072 6.386909 24 C 8.105084 5.810631 8.807023 6.471958 8.716325 25 C 7.244689 5.071462 7.559484 5.618485 7.675439 26 C 9.417302 7.360807 10.885313 7.933496 10.415184 27 C 9.549649 7.635021 11.480722 8.272482 10.690584 28 C 7.323384 5.389753 9.133318 5.961719 8.419583 29 C 8.165255 6.320295 10.185096 6.938411 9.324074 30 H 2.133757 4.381773 2.649429 2.833635 2.550832 31 H 2.574552 2.173280 4.797834 2.510458 3.349458 32 H 4.579658 5.559671 2.163139 5.209778 2.971897 33 H 3.480892 2.806805 2.201085 2.983612 2.566745 34 H 9.858207 7.664973 10.629306 8.242174 10.558050 35 H 8.680618 6.815281 8.834564 7.101900 9.141651 36 H 11.460007 9.596455 13.481459 10.245640 12.636446 37 H 10.398497 8.710475 12.625784 9.338091 11.622813 38 H 5.234283 2.701491 5.397711 3.724867 5.343133 39 H 6.034211 3.292643 6.850659 4.492589 6.471389 40 H 8.067585 6.347256 9.170404 6.539365 8.994296 41 H 5.310445 3.707433 5.772760 3.741112 5.861799 42 H 8.214956 5.686937 8.981171 6.598833 8.775743 43 H 7.484872 5.139297 7.497372 5.887307 7.700558 44 H 6.242133 4.367633 8.095429 4.891722 7.346406 45 H 7.919232 6.237763 10.134343 6.850942 9.122483 6 7 8 9 10 6 O 0.000000 7 O 4.999039 0.000000 8 O 2.492047 4.568521 0.000000 9 O 6.810198 4.318360 6.132381 0.000000 10 O 4.858130 4.391088 4.831106 2.501016 0.000000 11 O 5.707416 9.787472 8.111839 11.425878 9.096331 12 O 4.802344 7.933349 7.265672 9.332738 7.109961 13 O 2.789341 6.496837 5.131360 8.890692 6.874683 14 O 4.454763 2.633211 2.784458 5.030804 4.874550 15 O 2.595686 4.759608 2.639944 4.784135 2.714382 16 O 5.626492 2.702260 5.675788 2.577837 2.659333 17 O 6.438677 10.490299 8.559564 12.876025 10.705760 18 N 7.364960 11.161143 8.366662 14.050987 12.222479 19 N 4.401247 8.485506 6.367818 11.034746 8.992079 20 N 6.553222 10.599574 8.174652 13.302783 11.283555 21 C 1.454114 6.061975 3.763748 7.379013 5.123214 22 C 3.983257 7.895911 6.294702 10.220948 8.110668 23 C 2.429544 6.271360 4.915876 7.997777 5.801783 24 C 4.327934 8.602813 6.714120 10.308100 8.002445 25 C 3.800167 7.687009 6.256658 9.034863 6.704435 26 C 5.791526 9.879427 7.714207 12.430935 10.341602 27 C 6.229802 10.149116 7.504490 12.968466 11.073783 28 C 3.933167 7.920552 5.489743 10.641481 8.747434 29 C 4.990266 8.815540 6.119143 11.651499 9.844450 30 H 5.268646 1.000961 5.106107 3.766911 3.895663 31 H 3.239535 4.013242 0.993761 5.830781 4.929472 32 H 6.969642 5.081041 6.206103 0.972322 2.479972 33 H 3.950278 4.384042 3.987050 3.313773 1.004700 34 H 6.138752 10.241691 8.479128 12.146553 9.858484 35 H 5.562104 8.858936 8.047500 10.301837 8.057474 36 H 8.229653 12.049798 9.339279 14.955416 13.081317 37 H 7.506299 11.055015 8.223030 14.042192 12.336830 38 H 2.095252 6.104775 3.992896 6.762383 4.374289 39 H 2.045667 6.974397 4.039757 8.241304 5.971881 40 H 4.841153 8.245765 7.158051 10.750939 8.712301 41 H 2.721468 5.572208 5.051755 7.326978 5.241556 42 H 4.227633 8.896897 6.428149 10.435446 8.089695 43 H 4.050140 8.058847 6.357675 8.881055 6.447523 44 H 2.960751 6.872825 4.493118 9.595992 7.769343 45 H 5.097120 8.638348 5.773405 11.542571 9.883401 11 12 13 14 15 11 O 0.000000 12 O 2.626808 0.000000 13 O 3.565018 3.042977 0.000000 14 O 10.026612 8.692517 6.661568 0.000000 15 O 7.473109 6.111843 5.114824 4.153598 0.000000 16 O 9.783508 7.530851 7.113020 4.541817 4.463521 17 O 2.688286 4.792910 4.065980 10.437643 8.736055 18 N 6.837136 8.481633 6.197452 10.208287 9.771490 19 N 3.347132 4.453294 2.352621 8.215427 6.872766 20 N 4.679215 6.511529 4.731255 10.085446 9.009648 21 C 4.555858 3.696041 2.435880 5.806021 3.010191 22 C 2.482566 2.995791 1.410109 8.002691 6.278409 23 C 3.605576 2.395258 1.440841 6.538924 4.193000 24 C 1.401620 2.414939 2.377629 8.679556 6.203011 25 C 2.396743 1.409606 2.377862 8.024722 5.241383 26 C 3.397808 5.171324 3.660812 9.607033 8.211785 27 C 5.593268 7.131305 4.866835 9.379279 8.692673 28 C 4.595277 5.368054 2.671078 7.330421 6.473823 29 C 5.613068 6.676959 4.028759 7.954114 7.457596 30 H 9.766487 7.716768 6.667360 3.434830 4.769604 31 H 8.912325 7.936598 5.752374 1.876579 3.198553 32 H 11.568248 9.562907 9.183490 5.424594 4.698678 33 H 8.378591 6.571191 6.116246 4.499095 1.714957 34 H 0.987487 3.438754 3.819832 10.398976 8.112951 35 H 2.006267 0.977401 3.538306 9.571809 6.980719 36 H 7.079563 8.919233 6.851865 11.181162 10.652592 37 H 7.647952 9.116108 6.618515 9.947879 9.867761 38 H 5.056307 3.892369 3.382545 5.944922 2.468818 39 H 4.329267 4.121665 2.750429 6.409714 3.620471 40 H 2.560493 2.992069 2.068286 8.621480 7.102903 41 H 4.328459 2.459702 2.051052 6.240846 4.107737 42 H 2.081538 3.347955 2.864495 8.655805 6.034968 43 H 2.890486 2.080302 3.300284 8.278794 5.013697 44 H 4.926528 5.173870 2.221565 6.271103 5.529151 45 H 6.599787 7.479201 4.658650 7.519983 7.453649 16 17 18 19 20 16 O 0.000000 17 O 11.132609 0.000000 18 N 12.637309 4.573906 0.000000 19 N 9.382384 2.286796 4.056982 0.000000 20 N 11.703639 2.288049 2.286565 2.386501 0.000000 21 C 6.178372 5.749460 7.446672 4.054392 6.274047 22 C 8.455162 2.681790 5.534611 1.482429 3.712658 23 C 6.368110 4.930632 7.356744 3.491179 5.850049 24 C 8.737930 2.958405 6.339231 2.541477 4.407209 25 C 7.467255 4.418083 7.641888 3.694543 5.828185 26 C 10.757683 1.239325 3.542317 1.424789 1.355501 27 C 11.480135 3.475476 1.358840 2.698439 1.325910 28 C 9.116535 3.527971 3.624212 1.359846 2.769143 29 C 10.224753 4.027822 2.417137 2.364437 2.425945 30 H 1.798767 10.699018 11.739246 8.800975 11.009090 31 H 5.432889 9.282198 8.914134 7.047915 8.831205 32 H 3.384426 13.090796 14.242046 11.266532 13.510264 33 H 3.199602 9.900947 11.297125 8.144167 10.398441 34 H 10.450957 1.779074 6.144846 2.999792 3.913442 35 H 8.501678 4.316075 8.364693 4.455997 6.261744 36 H 13.483652 4.630863 1.010495 4.598050 2.439700 37 H 12.697233 5.474057 1.008093 4.666111 3.203510 38 H 5.776121 6.601153 8.475894 5.073306 7.272274 39 H 7.202747 5.329510 6.793626 3.694019 5.692490 40 H 8.801473 2.560599 5.884387 2.085725 3.922480 41 H 5.500485 5.736390 8.216296 4.342639 6.723131 42 H 9.085363 3.191190 5.965664 2.604168 4.230776 43 H 7.571333 5.135469 8.257703 4.491464 6.509423 44 H 8.100039 4.360097 4.558653 2.074187 3.848898 45 H 10.242803 5.111024 2.704809 3.350833 3.404853 21 22 23 24 25 21 C 0.000000 22 C 3.354385 0.000000 23 C 1.523188 2.353008 0.000000 24 C 3.225770 1.550480 2.397301 0.000000 25 C 2.539336 2.398965 1.533620 1.540987 0.000000 26 C 5.328880 2.472154 4.712031 3.138716 4.561595 27 C 6.220451 4.176763 6.032076 5.028648 6.307533 28 C 4.013510 2.489945 3.837262 3.573270 4.466052 29 C 5.203421 3.737775 5.178489 4.729801 5.757521 30 H 6.145139 8.057536 6.273187 8.645439 7.589172 31 H 4.592244 6.979908 5.611553 7.519440 7.024583 32 H 7.460042 10.475172 8.211968 10.447169 9.177667 33 H 4.230807 7.336626 5.058657 7.225188 6.009852 34 H 5.125097 2.506291 4.190198 1.911236 3.205319 35 H 4.410182 3.084792 3.142453 2.335503 1.910215 36 H 8.210485 6.035027 8.018391 6.770859 8.160305 37 H 7.769042 6.137410 7.790180 7.028986 8.237391 38 H 1.093129 4.257535 2.166046 3.856223 2.855728 39 H 1.093566 3.293619 2.179489 2.993621 2.770258 40 H 4.259986 1.095467 3.020089 2.179890 2.908159 41 H 2.157291 3.122871 1.093946 3.298747 2.173629 42 H 3.121882 2.172699 2.825227 1.101891 2.185288 43 H 2.624324 3.357101 2.202035 2.201337 1.101567 44 H 3.300041 2.637877 3.281169 3.714682 4.239072 45 H 5.566309 4.619556 5.747093 5.617353 6.506918 26 27 28 29 30 26 C 0.000000 27 C 2.324170 0.000000 28 C 2.425186 2.376689 0.000000 29 C 2.790765 1.431586 1.361381 0.000000 30 H 10.189009 10.660603 8.369501 9.363169 0.000000 31 H 8.407770 8.100605 6.110752 6.683172 4.666902 32 H 12.648376 13.173249 10.873290 11.865759 4.598615 33 H 9.492635 10.164054 7.863865 8.936473 4.069692 34 H 2.682815 4.956825 4.329212 5.187729 10.293993 35 H 4.908786 7.041784 5.549594 6.783515 8.663447 36 H 3.793040 2.029748 4.402817 3.313885 12.604010 37 H 4.373840 2.065750 3.969928 2.631205 11.702611 38 H 6.289402 7.260816 5.095491 6.266335 6.049888 39 H 4.851162 5.621958 3.631312 4.691435 7.131901 40 H 2.656784 4.562567 3.183839 4.315031 8.365960 41 H 5.569106 6.891359 4.639541 5.985748 5.460304 42 H 3.156700 4.728219 3.415791 4.424046 9.000663 43 H 5.299530 6.965032 5.180871 6.412139 7.905286 44 H 3.377231 3.394916 1.082605 2.157415 7.333921 45 H 3.873796 2.210195 2.131896 1.083242 9.277089 31 32 33 34 35 31 H 0.000000 32 H 5.986255 0.000000 33 H 4.224182 3.254774 0.000000 34 H 9.262392 12.314463 9.110778 0.000000 35 H 8.750409 10.516851 7.504770 2.802963 0.000000 36 H 9.900487 15.150783 12.160600 6.293101 8.699628 37 H 8.691470 14.241574 11.413030 7.007664 9.081233 38 H 4.806014 6.756426 3.503645 5.759014 4.665901 39 H 4.963693 8.245614 5.030582 4.807506 4.651905 40 H 7.769380 11.073970 8.013036 2.437881 2.912404 41 H 5.609818 7.629210 4.631586 4.951510 3.370435 42 H 7.305534 10.491383 7.237188 2.420923 3.315279 43 H 7.185490 8.913969 5.750865 3.789476 2.497152 44 H 5.088187 9.843804 6.895788 4.858742 5.542316 45 H 6.248249 11.751822 8.971924 6.230941 7.676175 36 37 38 39 40 36 H 0.000000 37 H 1.731843 0.000000 38 H 9.229598 8.803829 0.000000 39 H 7.544305 7.146226 1.781353 0.000000 40 H 6.265098 6.528747 5.097819 4.332225 0.000000 41 H 8.884550 8.607134 2.478276 3.077998 3.519674 42 H 6.437730 6.636067 3.750086 2.529586 3.035645 43 H 8.783738 8.851547 2.569948 2.735847 3.955901 44 H 5.400191 4.755700 4.386211 3.108363 3.415779 45 H 3.700900 2.501698 6.604182 5.078419 5.237124 41 42 43 44 45 41 H 0.000000 42 H 3.869386 0.000000 43 H 2.782797 2.429573 0.000000 44 H 3.977254 3.609147 4.927009 0.000000 45 H 6.493786 5.253443 7.112380 2.517483 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.691196 -1.521132 0.787970 2 15 0 -1.607335 -0.679169 -1.003371 3 15 0 -5.252818 0.835322 0.090126 4 8 0 -2.307883 -0.696226 0.486012 5 8 0 -4.783756 -0.731738 -0.124360 6 8 0 -0.090569 -0.351119 -0.686768 7 8 0 -4.025370 -1.177122 2.283998 8 8 0 -1.581159 -2.201887 -1.437168 9 8 0 -6.784606 0.853748 -0.344770 10 8 0 -4.515375 1.618165 -1.066811 11 8 0 4.413374 3.119180 -0.190671 12 8 0 2.032732 3.709850 0.749418 13 8 0 2.028236 0.667569 0.814353 14 8 0 -3.557403 -2.936574 0.381595 15 8 0 -2.293346 0.298324 -1.896554 16 8 0 -5.029944 1.209079 1.509994 17 8 0 6.058996 1.118978 0.529052 18 7 0 6.622248 -3.350940 -0.260379 19 7 0 4.179264 -0.173065 0.365753 20 7 0 6.360866 -1.120286 0.168856 21 6 0 0.554237 0.880472 -1.113213 22 6 0 3.382901 1.036389 0.682964 23 6 0 1.168500 1.573618 0.096056 24 6 0 3.443740 2.131736 -0.412710 25 6 0 2.044954 2.768317 -0.299561 26 6 0 5.595598 -0.018143 0.361285 27 6 0 5.790866 -2.299628 -0.036787 28 6 0 3.604891 -1.390014 0.170014 29 6 0 4.372367 -2.492056 -0.053243 30 1 0 -4.394771 -0.249164 2.350020 31 1 0 -2.245393 -2.755934 -0.947897 32 1 0 -6.902673 0.988491 -1.300445 33 1 0 -3.655894 1.202335 -1.379538 34 1 0 5.224983 2.623515 0.075297 35 1 0 2.934206 4.087456 0.757806 36 1 0 7.609836 -3.197196 -0.111604 37 1 0 6.277948 -4.297898 -0.229113 38 1 0 -0.174884 1.531511 -1.602561 39 1 0 1.315321 0.585069 -1.840793 40 1 0 3.767819 1.435908 1.627564 41 1 0 0.380248 1.888291 0.786243 42 1 0 3.567644 1.646370 -1.394153 43 1 0 1.726119 3.224619 -1.250131 44 1 0 2.523318 -1.412550 0.211567 45 1 0 3.920023 -3.462076 -0.220151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731458 0.0596341 0.0527520 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3755.8398306037 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31281578 A.U. after 11 cycles Convg = 0.6759D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006148176 RMS 0.001111627 Step number 65 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.17D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00154 0.00400 0.00446 0.00522 0.00755 Eigenvalues --- 0.00996 0.01115 0.01238 0.01649 0.02141 Eigenvalues --- 0.02279 0.02518 0.02551 0.02643 0.02697 Eigenvalues --- 0.02881 0.02908 0.03236 0.03421 0.03595 Eigenvalues --- 0.03832 0.03870 0.04117 0.04468 0.05182 Eigenvalues --- 0.05319 0.05429 0.05550 0.05906 0.05943 Eigenvalues --- 0.06198 0.06370 0.06452 0.06768 0.07352 Eigenvalues --- 0.07462 0.07831 0.09133 0.11928 0.12028 Eigenvalues --- 0.12396 0.13905 0.13977 0.14452 0.14535 Eigenvalues --- 0.15089 0.15560 0.15848 0.15928 0.15993 Eigenvalues --- 0.15999 0.16056 0.16086 0.16219 0.16727 Eigenvalues --- 0.17023 0.17286 0.17489 0.18571 0.18797 Eigenvalues --- 0.19027 0.19623 0.19720 0.20374 0.20631 Eigenvalues --- 0.21898 0.22520 0.22736 0.22943 0.23370 Eigenvalues --- 0.24328 0.24720 0.24926 0.25046 0.25425 Eigenvalues --- 0.26299 0.27305 0.28624 0.29912 0.29931 Eigenvalues --- 0.30964 0.33736 0.33928 0.34001 0.34328 Eigenvalues --- 0.34336 0.34572 0.34766 0.37727 0.39175 Eigenvalues --- 0.39694 0.41728 0.42994 0.45058 0.47626 Eigenvalues --- 0.48474 0.49280 0.50156 0.51474 0.52748 Eigenvalues --- 0.53195 0.54912 0.56567 0.57000 0.60288 Eigenvalues --- 0.61066 0.61741 0.65401 0.67019 0.68931 Eigenvalues --- 0.72337 0.76891 0.77240 0.77983 0.80607 Eigenvalues --- 0.81717 0.87440 0.91661 0.92654 0.97035 Eigenvalues --- 0.98194 0.99645 0.99934 1.00845 1.03654 Eigenvalues --- 1.09767 1.23742 2.37848 5.883761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.48920 -0.45378 -0.08468 0.33914 -0.55279 DIIS coeff's: 0.14069 0.20205 -0.10332 0.11083 -0.02356 DIIS coeff's: -0.01938 -0.01210 -0.00281 0.02131 -0.03950 DIIS coeff's: 0.05378 -0.07060 -0.10565 0.11116 Cosine: 0.468 > 0.000 Length: 0.455 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.03020429 RMS(Int)= 0.00014811 Iteration 2 RMS(Cart)= 0.00071526 RMS(Int)= 0.00002488 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002488 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09662 -0.00032 0.00414 0.00028 0.00442 3.10104 R2 3.07577 -0.00149 -0.00038 0.00025 -0.00013 3.07564 R3 2.96880 -0.00054 -0.00146 -0.00030 -0.00177 2.96704 R4 2.79432 -0.00007 -0.00009 -0.00004 -0.00013 2.79419 R5 3.11049 -0.00271 -0.00335 -0.00036 -0.00371 3.10679 R6 2.99296 -0.00023 -0.00016 -0.00031 -0.00047 2.99249 R7 2.99242 0.00025 0.00107 -0.00032 0.00076 2.99317 R8 2.81809 0.00113 0.00119 -0.00025 0.00093 2.81902 R9 3.11759 -0.00120 0.00346 0.00023 0.00369 3.12128 R10 3.00927 0.00005 -0.00108 0.00005 -0.00103 3.00824 R11 2.98503 0.00178 -0.00293 0.00027 -0.00265 2.98238 R12 2.80635 0.00015 0.00062 -0.00004 0.00058 2.80693 R13 2.74788 -0.00022 0.00021 -0.00045 -0.00024 2.74763 R14 1.89154 0.00051 0.00129 0.00031 0.00159 1.89314 R15 1.87794 -0.00005 -0.00020 -0.00013 -0.00033 1.87761 R16 1.83742 0.00001 0.00006 -0.00002 0.00003 1.83746 R17 1.89861 0.00067 0.00223 0.00005 0.00228 1.90089 R18 2.64868 0.00015 -0.00012 0.00039 0.00027 2.64894 R19 1.86608 -0.00014 -0.00016 0.00041 0.00025 1.86633 R20 2.66377 -0.00002 0.00017 0.00004 0.00021 2.66398 R21 1.84702 0.00001 0.00005 0.00011 0.00015 1.84717 R22 2.66472 0.00015 0.00019 -0.00014 0.00005 2.66477 R23 2.72279 0.00010 -0.00029 0.00033 0.00005 2.72285 R24 2.34199 -0.00048 -0.00006 0.00006 0.00000 2.34199 R25 2.56784 -0.00007 0.00013 -0.00019 -0.00006 2.56778 R26 1.90956 -0.00004 -0.00002 -0.00002 -0.00004 1.90952 R27 1.90502 -0.00004 -0.00002 -0.00003 -0.00004 1.90497 R28 2.80138 -0.00024 -0.00056 -0.00010 -0.00067 2.80072 R29 2.69246 0.00014 0.00036 -0.00001 0.00035 2.69281 R30 2.56974 -0.00002 0.00004 0.00004 0.00008 2.56981 R31 2.56153 -0.00003 0.00016 -0.00039 -0.00023 2.56129 R32 2.50561 -0.00004 -0.00008 0.00009 0.00001 2.50562 R33 2.87841 0.00009 0.00038 -0.00012 0.00026 2.87867 R34 2.06571 0.00001 -0.00005 0.00008 0.00003 2.06574 R35 2.06654 0.00000 -0.00013 -0.00011 -0.00024 2.06630 R36 2.92998 -0.00019 -0.00014 -0.00018 -0.00033 2.92966 R37 2.07013 -0.00001 -0.00012 0.00013 0.00001 2.07014 R38 2.89812 -0.00012 -0.00014 0.00016 0.00002 2.89815 R39 2.06726 0.00002 0.00004 0.00002 0.00006 2.06732 R40 2.91204 0.00001 -0.00024 0.00024 -0.00003 2.91201 R41 2.08227 0.00002 0.00005 0.00004 0.00009 2.08236 R42 2.08166 0.00000 0.00004 -0.00008 -0.00004 2.08162 R43 2.70531 -0.00001 -0.00000 -0.00006 -0.00006 2.70525 R44 2.57264 -0.00004 -0.00005 0.00002 -0.00003 2.57261 R45 2.04583 -0.00003 0.00003 -0.00010 -0.00007 2.04575 R46 2.04703 -0.00002 -0.00003 -0.00002 -0.00006 2.04697 A1 1.79181 -0.00611 -0.00047 -0.00073 -0.00122 1.79059 A2 1.81812 -0.00131 -0.00159 0.00002 -0.00158 1.81654 A3 1.93355 0.00360 -0.00091 -0.00022 -0.00113 1.93242 A4 1.85958 0.00358 0.00258 0.00017 0.00271 1.86229 A5 1.95082 -0.00072 -0.00053 -0.00001 -0.00054 1.95028 A6 2.08352 -0.00007 0.00077 0.00059 0.00136 2.08488 A7 1.80170 0.00088 0.00199 0.00118 0.00319 1.80489 A8 1.81826 0.00112 0.00060 -0.00039 0.00023 1.81849 A9 1.93153 -0.00280 0.00020 0.00030 0.00048 1.93201 A10 1.81121 -0.00021 -0.00169 0.00017 -0.00150 1.80971 A11 2.00921 0.00026 -0.00133 -0.00054 -0.00187 2.00734 A12 2.06444 0.00095 0.00056 -0.00050 0.00003 2.06447 A13 1.82242 0.00137 0.00099 -0.00026 0.00073 1.82315 A14 1.81604 -0.00433 -0.00059 -0.00040 -0.00105 1.81499 A15 1.89726 0.00088 -0.00078 0.00028 -0.00057 1.89669 A16 1.81658 0.00064 -0.00046 0.00056 0.00009 1.81666 A17 1.98511 -0.00038 -0.00177 -0.00022 -0.00197 1.98314 A18 2.10073 0.00153 0.00271 -0.00002 0.00266 2.10339 A19 2.13086 -0.00090 -0.00267 0.00082 -0.00185 2.12901 A20 2.18789 -0.00615 -0.00320 -0.00045 -0.00365 2.18424 A21 2.14298 0.00030 0.00225 -0.00018 0.00207 2.14506 A22 1.92230 -0.00014 -0.00209 0.00161 -0.00047 1.92183 A23 1.97164 0.00002 -0.00042 0.00017 -0.00024 1.97140 A24 1.96799 -0.00001 -0.00012 0.00062 0.00050 1.96849 A25 2.00670 0.00114 0.00025 0.00098 0.00122 2.00792 A26 1.83136 0.00030 -0.00069 0.00138 0.00068 1.83205 A27 1.83013 -0.00011 -0.00066 0.00038 -0.00028 1.82985 A28 1.94153 -0.00008 0.00001 -0.00021 0.00001 1.94154 A29 2.04432 -0.00001 -0.00016 0.00012 -0.00004 2.04427 A30 2.10912 0.00002 -0.00003 -0.00009 -0.00013 2.10899 A31 2.06252 0.00000 -0.00004 -0.00003 -0.00008 2.06244 A32 2.03306 0.00000 -0.00002 -0.00011 -0.00012 2.03294 A33 2.13415 -0.00004 0.00013 0.00005 0.00018 2.13433 A34 2.11382 0.00004 -0.00014 0.00004 -0.00012 2.11370 A35 2.09731 -0.00001 0.00005 0.00008 0.00011 2.09742 A36 1.90861 -0.00015 0.00107 0.00036 0.00144 1.91005 A37 1.91765 -0.00003 -0.00014 -0.00030 -0.00045 1.91720 A38 1.84933 0.00007 -0.00171 -0.00079 -0.00250 1.84683 A39 1.93196 0.00006 -0.00013 0.00080 0.00066 1.93262 A40 1.95031 0.00005 0.00054 -0.00060 -0.00004 1.95027 A41 1.90419 -0.00001 0.00029 0.00046 0.00075 1.90494 A42 1.89930 0.00006 0.00035 -0.00061 -0.00029 1.89901 A43 1.86327 0.00003 -0.00066 0.00010 -0.00047 1.86279 A44 1.93115 0.00006 0.00012 0.00068 0.00077 1.93191 A45 1.98677 -0.00002 0.00015 -0.00001 0.00012 1.98689 A46 1.86847 0.00000 -0.00016 0.00007 -0.00008 1.86839 A47 1.91549 -0.00012 0.00022 -0.00019 -0.00000 1.91549 A48 1.92864 -0.00011 0.00010 -0.00143 -0.00138 1.92726 A49 1.85195 0.00001 -0.00016 0.00049 0.00043 1.85238 A50 1.87162 0.00007 0.00053 0.00038 0.00089 1.87251 A51 1.96077 0.00024 -0.00001 0.00063 0.00058 1.96135 A52 1.91899 -0.00010 -0.00007 0.00033 0.00028 1.91927 A53 1.92887 -0.00012 -0.00037 -0.00043 -0.00081 1.92806 A54 1.99643 -0.00011 -0.00055 0.00057 -0.00003 1.99640 A55 1.90212 -0.00004 -0.00006 0.00015 0.00008 1.90220 A56 1.95372 0.00007 0.00016 -0.00005 0.00012 1.95384 A57 1.77658 0.00002 0.00008 -0.00043 -0.00030 1.77627 A58 1.89932 -0.00001 0.00011 -0.00021 -0.00006 1.89926 A59 1.92776 0.00005 0.00025 -0.00007 0.00016 1.92793 A60 1.90012 -0.00003 -0.00005 -0.00003 -0.00006 1.90006 A61 1.91605 -0.00005 -0.00030 0.00012 -0.00020 1.91586 A62 1.94225 0.00004 0.00014 -0.00031 -0.00016 1.94209 A63 1.78840 0.00003 -0.00019 0.00055 0.00040 1.78880 A64 1.96046 -0.00001 0.00019 -0.00036 -0.00022 1.96024 A65 1.95033 0.00002 0.00017 0.00010 0.00026 1.95059 A66 2.06126 -0.00012 -0.00003 -0.00025 -0.00027 2.06099 A67 2.15814 0.00018 0.00000 0.00025 0.00027 2.15841 A68 2.06377 -0.00006 0.00003 -0.00000 -0.00000 2.06377 A69 2.03830 -0.00001 0.00008 -0.00012 -0.00003 2.03826 A70 2.09480 -0.00005 -0.00010 0.00016 0.00006 2.09486 A71 2.14994 0.00006 0.00002 -0.00004 -0.00003 2.14991 A72 2.10590 -0.00003 0.00012 -0.00008 0.00003 2.10592 A73 2.02093 -0.00009 0.00015 0.00003 0.00018 2.02110 A74 2.15634 0.00012 -0.00027 0.00006 -0.00020 2.15614 A75 2.03521 -0.00001 0.00006 -0.00000 0.00005 2.03526 A76 2.13637 0.00000 0.00009 0.00001 0.00010 2.13648 A77 2.11151 0.00000 -0.00014 -0.00002 -0.00015 2.11136 D1 -1.14293 0.00468 0.00700 0.00137 0.00840 -1.13454 D2 -3.07961 0.00341 0.00500 0.00144 0.00642 -3.07320 D3 0.94217 0.00210 0.00573 0.00083 0.00655 0.94873 D4 -1.12785 0.00496 -0.00047 -0.00258 -0.00305 -1.13090 D5 0.77766 0.00234 -0.00154 -0.00279 -0.00433 0.77333 D6 3.08230 0.00460 0.00113 -0.00189 -0.00076 3.08154 D7 1.31844 -0.00325 -0.00186 0.00202 0.00018 1.31862 D8 -0.56847 0.00271 -0.00158 0.00276 0.00117 -0.56731 D9 -2.79699 0.00041 -0.00388 0.00215 -0.00174 -2.79873 D10 -2.72529 0.00004 -0.00242 0.00099 -0.00142 -2.72671 D11 -0.83754 0.00048 -0.00330 0.00146 -0.00188 -0.83941 D12 1.39901 0.00068 -0.00218 0.00076 -0.00139 1.39762 D13 -1.99781 0.00161 0.01614 0.00583 0.02195 -1.97586 D14 2.39231 0.00018 0.01530 0.00580 0.02113 2.41344 D15 0.10896 -0.00109 0.01700 0.00671 0.02370 0.13265 D16 0.37292 -0.00131 0.00386 -0.00539 -0.00152 0.37140 D17 2.25363 -0.00004 0.00569 -0.00418 0.00150 2.25513 D18 -1.77946 0.00083 0.00278 -0.00514 -0.00236 -1.78182 D19 -2.56068 0.00034 0.00814 0.00131 0.00947 -2.55121 D20 1.82248 0.00070 0.00858 0.00093 0.00949 1.83197 D21 -0.43614 0.00110 0.00619 0.00105 0.00727 -0.42888 D22 -1.50588 0.00215 -0.00032 0.00504 0.00470 -1.50118 D23 0.39376 -0.00186 -0.00087 0.00471 0.00384 0.39760 D24 2.71180 0.00042 0.00097 0.00498 0.00596 2.71776 D25 -0.48159 0.00090 -0.00681 0.00159 -0.00528 -0.48687 D26 -2.38593 0.00071 -0.00754 0.00182 -0.00573 -2.39166 D27 1.64752 -0.00059 -0.00685 0.00161 -0.00516 1.64236 D28 2.18898 -0.00025 -0.03251 -0.00662 -0.03911 2.14987 D29 0.06521 -0.00022 -0.03292 -0.00765 -0.04057 0.02464 D30 -1.98955 -0.00023 -0.03220 -0.00760 -0.03983 -2.02938 D31 0.79056 -0.00029 -0.00060 -0.00534 -0.00596 0.78459 D32 2.76547 -0.00034 -0.00087 -0.00545 -0.00630 2.75917 D33 -1.38010 -0.00025 -0.00049 -0.00546 -0.00595 -1.38605 D34 2.51882 -0.00001 0.00104 -0.00225 -0.00117 2.51764 D35 0.57398 -0.00001 0.00146 -0.00295 -0.00152 0.57246 D36 -1.59439 -0.00002 0.00135 -0.00294 -0.00160 -1.59599 D37 -2.33430 -0.00004 -0.00114 -0.00555 -0.00668 -2.34099 D38 -0.18297 -0.00001 -0.00114 -0.00586 -0.00700 -0.18997 D39 1.90057 -0.00011 -0.00122 -0.00565 -0.00686 1.89372 D40 1.92838 0.00025 0.00072 0.00647 0.00720 1.93558 D41 -0.20156 0.00002 0.00076 0.00622 0.00702 -0.19453 D42 -2.26339 0.00011 0.00103 0.00628 0.00730 -2.25609 D43 0.16393 0.00002 -0.00002 0.00041 0.00039 0.16432 D44 -2.99569 -0.00004 -0.00015 0.00044 0.00029 -2.99540 D45 2.91287 0.00004 -0.00074 0.00041 -0.00033 2.91254 D46 -0.24675 -0.00002 -0.00087 0.00044 -0.00043 -0.24719 D47 -3.00972 -0.00030 0.00336 0.00093 0.00432 -3.00541 D48 1.19793 -0.00036 0.00384 0.00123 0.00504 1.20297 D49 -0.92198 -0.00019 0.00360 0.00143 0.00502 -0.91695 D50 0.06205 -0.00024 0.00264 0.00061 0.00328 0.06533 D51 -2.01348 -0.00030 0.00312 0.00091 0.00401 -2.00948 D52 2.14979 -0.00013 0.00288 0.00111 0.00399 2.15378 D53 -0.08404 0.00010 -0.00043 -0.00020 -0.00063 -0.08467 D54 3.06194 -0.00023 0.00104 -0.00029 0.00076 3.06270 D55 3.12651 0.00004 0.00026 0.00011 0.00037 3.12688 D56 -0.01070 -0.00029 0.00174 0.00003 0.00177 -0.00893 D57 -3.08360 0.00011 -0.00003 0.00025 0.00023 -3.08336 D58 0.05101 0.00005 -0.00009 0.00033 0.00025 0.05127 D59 -0.01500 0.00017 -0.00076 -0.00009 -0.00085 -0.01585 D60 3.11961 0.00011 -0.00081 -0.00001 -0.00083 3.11878 D61 -3.11244 -0.00013 0.00011 -0.00004 0.00007 -3.11236 D62 0.02451 0.00021 -0.00146 0.00005 -0.00141 0.02310 D63 3.10909 -0.00010 0.00012 -0.00003 0.00009 3.10917 D64 -0.01385 -0.00003 0.00026 -0.00007 0.00019 -0.01366 D65 0.92720 0.00004 -0.00369 0.00297 -0.00075 0.92645 D66 2.99180 0.00013 -0.00382 0.00304 -0.00075 2.99105 D67 -1.13546 0.00008 -0.00435 0.00317 -0.00118 -1.13664 D68 3.04233 -0.00005 -0.00326 0.00334 0.00005 3.04238 D69 -1.17626 0.00004 -0.00340 0.00341 0.00005 -1.17621 D70 0.97966 -0.00001 -0.00393 0.00354 -0.00038 0.97928 D71 -1.11467 0.00002 -0.00259 0.00407 0.00145 -1.11322 D72 0.94993 0.00011 -0.00273 0.00415 0.00145 0.95137 D73 3.10585 0.00006 -0.00326 0.00428 0.00102 3.10687 D74 2.53207 -0.00009 0.00076 0.00318 0.00394 2.53601 D75 0.48385 -0.00001 0.00105 0.00300 0.00404 0.48789 D76 -1.55180 -0.00008 0.00068 0.00336 0.00403 -1.54777 D77 -1.65515 -0.00001 0.00084 0.00247 0.00332 -1.65183 D78 2.57981 0.00007 0.00113 0.00229 0.00342 2.58324 D79 0.54417 0.00000 0.00076 0.00266 0.00341 0.54758 D80 0.43841 -0.00010 0.00089 0.00241 0.00330 0.44171 D81 -1.60981 -0.00003 0.00118 0.00223 0.00340 -1.60641 D82 2.63773 -0.00010 0.00080 0.00260 0.00339 2.64112 D83 -1.53171 0.00003 0.00036 -0.00432 -0.00399 -1.53570 D84 0.49676 -0.00003 -0.00010 -0.00392 -0.00404 0.49272 D85 2.59229 0.00001 0.00008 -0.00365 -0.00360 2.58869 D86 2.64215 0.00002 0.00034 -0.00325 -0.00292 2.63924 D87 -1.61256 -0.00004 -0.00011 -0.00285 -0.00297 -1.61553 D88 0.48297 -0.00000 0.00006 -0.00259 -0.00252 0.48045 D89 0.49176 0.00006 0.00071 -0.00382 -0.00310 0.48865 D90 2.52023 0.00000 0.00026 -0.00342 -0.00315 2.51708 D91 -1.66743 0.00004 0.00043 -0.00315 -0.00271 -1.67014 D92 -0.67883 0.00008 -0.00025 0.00048 0.00023 -0.67860 D93 -2.69579 0.00012 0.00003 0.00018 0.00018 -2.69562 D94 1.48483 0.00011 -0.00015 0.00023 0.00007 1.48491 D95 1.43632 -0.00005 -0.00086 0.00097 0.00008 1.43639 D96 -0.58065 -0.00000 -0.00058 0.00067 0.00002 -0.58062 D97 -2.68320 -0.00002 -0.00076 0.00072 -0.00008 -2.68329 D98 -2.83199 -0.00002 -0.00058 0.00049 -0.00009 -2.83208 D99 1.43423 0.00002 -0.00029 0.00019 -0.00014 1.43409 D100 -0.66833 0.00000 -0.00048 0.00024 -0.00024 -0.66857 D101 -3.13394 -0.00002 0.00087 -0.00002 0.00085 -3.13309 D102 0.02187 0.00004 0.00078 0.00037 0.00115 0.02302 D103 -0.01158 -0.00009 0.00073 0.00001 0.00074 -0.01084 D104 -3.13896 -0.00003 0.00063 0.00041 0.00104 -3.13792 D105 0.02532 0.00001 -0.00044 0.00006 -0.00038 0.02495 D106 -3.13027 -0.00004 -0.00035 -0.00032 -0.00067 -3.13094 D107 -3.10872 0.00008 -0.00038 -0.00002 -0.00040 -3.10913 D108 0.01887 0.00002 -0.00029 -0.00041 -0.00070 0.01817 Item Value Threshold Converged? Maximum Force 0.006148 0.002500 NO RMS Force 0.001112 0.001667 YES Maximum Displacement 0.112665 0.010000 NO RMS Displacement 0.030169 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872931 0.000000 3 P 2.910716 4.087296 0.000000 4 O 1.641000 1.644040 3.341866 0.000000 5 O 1.627559 3.288381 1.651708 2.550780 0.000000 6 O 4.065956 1.583556 5.348722 2.533437 4.738164 7 O 1.570089 4.107944 3.218311 2.532133 2.565715 8 O 3.139959 1.583920 4.994811 2.547257 3.750578 9 O 4.058637 5.434057 1.591890 4.809410 2.564227 10 O 3.740454 3.701789 1.578205 3.559872 2.545459 11 O 9.357545 7.162644 9.886326 7.725164 9.937555 12 O 7.704363 5.945577 7.787335 6.145811 8.126461 13 O 6.085378 4.267096 7.269852 4.517215 6.977080 14 O 1.478619 3.289439 4.145635 2.568285 2.572593 15 O 3.529826 1.491761 3.591622 2.581029 3.216160 16 O 3.120017 4.633951 1.485361 3.469589 2.550566 17 O 10.074748 8.029332 11.279372 8.529983 10.991974 18 N 10.535941 8.713861 12.595907 9.344783 11.718100 19 N 7.976509 5.976094 9.458680 6.485471 8.975750 20 N 10.068357 8.085307 11.755349 8.668115 11.148998 21 C 5.229965 2.668928 5.915677 3.629725 5.653560 22 C 7.487543 5.534134 8.609486 5.915209 8.358989 23 C 5.770301 3.725635 6.417487 4.136358 6.349915 24 C 8.079075 5.810361 8.766305 6.443543 8.689564 25 C 7.213104 5.062180 7.511152 5.586902 7.639990 26 C 9.396839 7.373006 10.852441 7.909148 10.398024 27 C 9.550660 7.659509 11.471829 8.265051 10.695921 28 C 7.318075 5.404855 9.118506 5.949976 8.415575 29 C 8.171510 6.344389 10.182157 6.935748 9.332952 30 H 2.133201 4.376396 2.646240 2.832827 2.552843 31 H 2.573323 2.173352 4.791261 2.509551 3.341340 32 H 4.577866 5.557356 2.162990 5.212152 2.971667 33 H 3.486433 2.803043 2.201522 2.990595 2.567822 34 H 9.824127 7.664525 10.578519 8.207258 10.524547 35 H 8.631216 6.798691 8.763015 7.057328 9.087418 36 H 11.463900 9.624557 13.475445 10.239919 12.646375 37 H 10.413752 8.741501 12.632373 9.341462 11.643120 38 H 5.234859 2.702342 5.389260 3.724511 5.338006 39 H 6.040089 3.307032 6.848236 4.492151 6.475864 40 H 8.016113 6.332665 9.102771 6.490126 8.941804 41 H 5.263327 3.680875 5.709354 3.696150 5.807694 42 H 8.204578 5.697325 8.959069 6.582839 8.766369 43 H 7.464932 5.135780 7.462308 5.866430 7.676993 44 H 6.238448 4.378376 8.083073 4.881982 7.341961 45 H 7.937588 6.266423 10.143998 6.858093 9.142811 6 7 8 9 10 6 O 0.000000 7 O 5.002263 0.000000 8 O 2.490699 4.567594 0.000000 9 O 6.807340 4.312021 6.126381 0.000000 10 O 4.856981 4.392374 4.823534 2.499568 0.000000 11 O 5.709994 9.731913 8.127944 11.380032 9.064524 12 O 4.803310 7.866028 7.258766 9.259636 7.055158 13 O 2.789106 6.445028 5.130319 8.844049 6.840868 14 O 4.456331 2.633381 2.784894 5.031165 4.875967 15 O 2.594343 4.753775 2.640730 4.776618 2.703588 16 O 5.618463 2.696394 5.664202 2.575967 2.660389 17 O 6.446963 10.431488 8.591232 12.837267 10.682145 18 N 7.377710 11.146091 8.424738 14.061709 12.234477 19 N 4.409125 8.444342 6.397497 11.009349 8.976803 20 N 6.564391 10.561965 8.220764 13.289102 11.278430 21 C 1.453984 6.050919 3.770371 7.368334 5.115443 22 C 3.986523 7.840518 6.307265 10.175636 8.079122 23 C 2.430788 6.228634 4.912588 7.954361 5.768472 24 C 4.330522 8.557175 6.730914 10.272503 7.977593 25 C 3.801246 7.640312 6.260070 8.989631 6.670470 26 C 5.801189 9.832544 7.750984 12.404809 10.327081 27 C 6.241720 10.126471 7.555839 12.968886 11.078434 28 C 3.942345 7.897931 5.525785 10.633007 8.744466 29 C 5.001532 8.802973 6.167623 11.656896 9.852037 30 H 5.270345 1.001804 5.103201 3.758237 3.895668 31 H 3.238577 4.012679 0.993587 5.826752 4.924259 32 H 6.969474 5.075515 6.201068 0.972341 2.480155 33 H 3.948646 4.388632 3.980235 3.315576 1.005906 34 H 6.141925 10.181795 8.499618 12.100462 9.827423 35 H 5.563049 8.788904 8.045459 10.229925 8.005215 36 H 8.242219 12.026990 9.396647 14.960474 13.089625 37 H 7.518593 11.048513 8.281919 14.060132 12.353421 38 H 2.094828 6.102250 3.993728 6.757252 4.370933 39 H 2.043593 6.970377 4.062615 8.246033 5.976701 40 H 4.842418 8.171064 7.162533 10.684554 8.665332 41 H 2.723797 5.517279 5.034965 7.264280 5.192433 42 H 4.230335 8.867571 6.455796 10.421226 8.081198 43 H 4.050342 8.025733 6.364205 8.850193 6.424316 44 H 2.967681 6.857445 4.520234 9.588482 7.766220 45 H 5.108400 8.641019 5.826244 11.561201 9.900021 11 12 13 14 15 11 O 0.000000 12 O 2.626665 0.000000 13 O 3.565795 3.045838 0.000000 14 O 10.008798 8.654954 6.632610 0.000000 15 O 7.472635 6.086593 5.100238 4.155600 0.000000 16 O 9.709037 7.439993 7.048151 4.537824 4.446841 17 O 2.689732 4.789581 4.065281 10.425640 8.748154 18 N 6.834003 8.480545 6.196786 10.235237 9.808815 19 N 3.345201 4.452486 2.352108 8.209784 6.884593 20 N 4.677472 6.509615 4.730514 10.092405 9.035493 21 C 4.558493 3.695855 2.434853 5.804905 3.011793 22 C 2.482512 2.995310 1.410138 7.980521 6.274032 23 C 3.605996 2.395304 1.440869 6.514903 4.176339 24 C 1.401761 2.414848 2.377094 8.666537 6.205165 25 C 2.396912 1.409716 2.378282 8.003789 5.230762 26 C 3.397159 5.169391 3.660260 9.603373 8.229263 27 C 5.590511 7.130360 4.866182 9.396937 8.723686 28 C 4.592408 5.368533 2.670717 7.337204 6.492252 29 C 5.609852 6.677128 4.028253 7.974335 7.486536 30 H 9.701207 7.638974 6.610319 3.435455 4.760170 31 H 8.918346 7.919780 5.741895 1.877015 3.199906 32 H 11.537471 9.502195 9.146843 5.424541 4.695347 33 H 8.355936 6.526732 6.088531 4.503221 1.703059 34 H 0.987618 3.436052 3.818750 10.381158 8.115659 35 H 2.005361 0.977483 3.540115 9.535855 6.960596 36 H 7.077019 8.917520 6.851027 11.204013 10.689014 37 H 7.644677 9.115465 6.617769 9.980312 9.906286 38 H 5.059321 3.891974 3.382146 5.946471 2.468516 39 H 4.333826 4.122629 2.748407 6.421602 3.640293 40 H 2.561088 2.989005 2.068852 8.584909 7.087740 41 H 4.327153 2.458070 2.051756 6.202372 4.074857 42 H 2.081780 3.348050 2.861950 8.657828 6.051171 43 H 2.890853 2.080272 3.299703 8.267676 5.010232 44 H 4.923775 5.175687 2.221777 6.275913 5.541438 45 H 6.596231 7.479890 4.658074 7.551573 7.486876 16 17 18 19 20 16 O 0.000000 17 O 11.057948 0.000000 18 N 12.609486 4.573913 0.000000 19 N 9.327668 2.286773 4.057018 0.000000 20 N 11.652518 2.288102 2.286519 2.386553 0.000000 21 C 6.154801 5.758652 7.457942 4.061627 6.284912 22 C 8.384459 2.681354 5.534292 1.482075 3.712306 23 C 6.309267 4.932308 7.360469 3.493335 5.853066 24 C 8.675482 2.962630 6.339098 2.541137 4.408611 25 C 7.402021 4.419817 7.643070 3.694916 5.829639 26 C 10.696658 1.239327 3.542202 1.424971 1.355377 27 C 11.444775 3.475534 1.358809 2.698515 1.325915 28 C 9.081567 3.527972 3.624196 1.359887 2.769131 29 C 10.199828 4.027826 2.417128 2.364478 2.425906 30 H 1.791751 10.630806 11.717467 8.753061 10.963742 31 H 5.423406 9.301483 8.965830 7.067178 8.867149 32 H 3.384136 13.069156 14.266685 11.254198 13.512222 33 H 3.200433 9.887715 11.314682 8.136194 10.401326 34 H 10.372953 1.779647 6.141372 2.996767 3.910981 35 H 8.408820 4.310771 8.360780 4.453175 6.257351 36 H 13.447852 4.630827 1.010476 4.598064 2.439615 37 H 12.678193 5.473978 1.008069 4.666126 3.203383 38 H 5.762865 6.610698 8.488051 5.080372 7.283646 39 H 7.187290 5.343933 6.806794 3.703120 5.707106 40 H 8.709808 2.556381 5.883942 2.085365 3.920833 41 H 5.426848 5.733440 8.218532 4.342936 6.723167 42 H 9.041522 3.201050 5.967363 2.604858 4.235789 43 H 7.521429 5.140045 8.260289 4.492462 6.512896 44 H 8.072568 4.360185 4.558508 2.074306 3.848863 45 H 10.232923 5.111005 2.704924 3.350789 3.404832 21 22 23 24 25 21 C 0.000000 22 C 3.357264 0.000000 23 C 1.523325 2.353062 0.000000 24 C 3.228675 1.550307 2.397687 0.000000 25 C 2.539953 2.398522 1.533633 1.540971 0.000000 26 C 5.338787 2.471911 4.714668 3.141122 4.563246 27 C 6.231103 4.176476 6.035575 5.028642 6.308688 28 C 4.020508 2.489792 3.840215 3.571425 4.466229 29 C 5.212414 3.737543 5.182036 4.728449 5.758180 30 H 6.130388 7.994708 6.224421 8.591636 7.534420 31 H 4.595813 6.981624 5.601011 7.527069 7.020083 32 H 7.455794 10.442690 8.177661 10.424936 9.143917 33 H 4.224239 7.313200 5.030251 7.207612 5.982626 34 H 5.128799 2.504636 4.189648 1.911928 3.204866 35 H 4.410449 3.083203 3.142134 2.334630 1.910171 36 H 8.222083 6.034666 8.021826 6.771468 8.161646 37 H 7.779467 6.137109 7.793796 7.028318 8.238323 38 H 1.093145 4.260236 2.166654 3.859615 2.856985 39 H 1.093437 3.297952 2.179484 2.998108 2.771561 40 H 4.260454 1.095473 3.017645 2.179741 2.905899 41 H 2.157639 3.120975 1.093977 3.297875 2.173079 42 H 3.125713 2.172534 2.825709 1.101937 2.185429 43 H 2.624264 3.356804 2.201873 2.201494 1.101544 44 H 3.303618 2.638085 3.283867 3.711823 4.238713 45 H 5.574615 4.619257 5.750746 5.615414 6.507409 26 27 28 29 30 26 C 0.000000 27 C 2.324137 0.000000 28 C 2.425297 2.376688 0.000000 29 C 2.790784 1.431557 1.361368 0.000000 30 H 10.134086 10.631336 8.341694 9.345195 0.000000 31 H 8.433214 8.143874 6.138465 6.724857 4.664991 32 H 12.637840 13.187355 10.875399 11.882133 4.591284 33 H 9.486885 10.174899 7.866039 8.948710 4.072883 34 H 2.680981 4.953499 4.325608 5.183926 10.224201 35 H 4.904636 7.038196 5.547808 6.781110 8.582543 36 H 3.792831 2.029679 4.402769 3.313814 12.573836 37 H 4.373657 2.065630 3.969890 2.631140 11.690018 38 H 6.299550 7.272028 5.102453 6.275699 6.044590 39 H 4.865196 5.634698 3.637587 4.700320 7.123787 40 H 2.654368 4.562095 3.184903 4.315598 8.282445 41 H 5.568272 6.893211 4.642568 5.989153 5.398600 42 H 3.163267 4.730007 3.412779 4.422406 8.964172 43 H 5.303233 6.967469 5.180831 6.413091 7.864995 44 H 3.377415 3.394811 1.082567 2.157254 7.314651 45 H 3.873787 2.210203 2.131767 1.083211 9.274971 31 32 33 34 35 31 H 0.000000 32 H 5.982565 0.000000 33 H 4.220544 3.258207 0.000000 34 H 9.271713 12.284600 9.089613 0.000000 35 H 8.737713 10.458789 7.463593 2.798979 0.000000 36 H 9.950496 15.171241 12.175491 6.290263 8.695180 37 H 8.745852 14.271984 11.434056 7.004083 9.077794 38 H 4.806696 6.756298 3.499713 5.763180 4.666347 39 H 4.982702 8.258492 5.036872 4.814510 4.653585 40 H 7.761220 11.021613 7.976666 2.435909 2.908873 41 H 5.585164 7.575004 4.588464 4.948079 3.368371 42 H 7.325536 10.490389 7.234067 2.424086 3.314775 43 H 7.186335 8.893941 5.732547 3.790575 2.497599 44 H 5.108510 9.844217 6.896256 4.855337 5.542031 45 H 6.297285 11.779466 8.991508 6.226924 7.674215 36 37 38 39 40 36 H 0.000000 37 H 1.731763 0.000000 38 H 9.242170 8.815193 0.000000 39 H 7.558763 7.157528 1.781736 0.000000 40 H 6.264140 6.528824 5.097632 4.335199 0.000000 41 H 8.885695 8.609948 2.479115 3.078152 3.513871 42 H 6.441127 6.636362 3.755020 2.535150 3.036100 43 H 8.786989 8.853476 2.571152 2.736082 3.954046 44 H 5.400040 4.755517 4.389905 3.107999 3.418090 45 H 3.700920 2.501739 6.613129 5.085120 5.237986 41 42 43 44 45 41 H 0.000000 42 H 3.869394 0.000000 43 H 2.783102 2.430039 0.000000 44 H 3.982059 3.603126 4.925302 0.000000 45 H 6.498346 5.250373 7.112778 2.517102 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.677001 -1.524605 0.794270 2 15 0 -1.616602 -0.692102 -1.026561 3 15 0 -5.229967 0.841107 0.113113 4 8 0 -2.290578 -0.707638 0.472900 5 8 0 -4.774056 -0.730859 -0.108718 6 8 0 -0.091732 -0.374835 -0.740618 7 8 0 -3.987942 -1.174642 2.292943 8 8 0 -1.607121 -2.214435 -1.463843 9 8 0 -6.769314 0.869387 -0.291518 10 8 0 -4.510522 1.616025 -1.058480 11 8 0 4.384140 3.126238 -0.181081 12 8 0 1.988593 3.695982 0.733314 13 8 0 2.006317 0.650624 0.784418 14 8 0 -3.555437 -2.941269 0.388563 15 8 0 -2.311302 0.291858 -1.906656 16 8 0 -4.979742 1.213536 1.529087 17 8 0 6.036207 1.140614 0.569004 18 7 0 6.653818 -3.319638 -0.234362 19 7 0 4.171438 -0.167209 0.365118 20 7 0 6.364694 -1.093868 0.202130 21 6 0 0.548363 0.863487 -1.154026 22 6 0 3.359069 1.033243 0.674179 23 6 0 1.147435 1.555549 0.063628 24 6 0 3.424501 2.132166 -0.417398 25 6 0 2.019707 2.757736 -0.318364 26 6 0 5.586369 0.000184 0.387353 27 6 0 5.809120 -2.277199 -0.019493 28 6 0 3.611696 -1.388358 0.153517 29 6 0 4.392955 -2.482330 -0.061382 30 1 0 -4.350668 -0.243302 2.361108 31 1 0 -2.265135 -2.765470 -0.963251 32 1 0 -6.905625 0.999810 -1.245381 33 1 0 -3.656372 1.196812 -1.384877 34 1 0 5.195041 2.636673 0.098483 35 1 0 2.887615 4.079149 0.753716 36 1 0 7.637195 -3.157784 -0.067527 37 1 0 6.317703 -4.269798 -0.213711 38 1 0 -0.180740 1.511357 -1.647625 39 1 0 1.317837 0.574863 -1.875281 40 1 0 3.726750 1.433791 1.625196 41 1 0 0.351240 1.862689 0.748116 42 1 0 3.563435 1.650590 -1.398747 43 1 0 1.708075 3.214689 -1.270981 44 1 0 2.529852 -1.421046 0.175823 45 1 0 3.952319 -3.455578 -0.240196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2729611 0.0598382 0.0529772 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3758.5031981997 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31295886 A.U. after 11 cycles Convg = 0.5850D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005421632 RMS 0.000987470 Step number 66 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 8.81D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00144 0.00354 0.00445 0.00516 0.00771 Eigenvalues --- 0.01005 0.01064 0.01236 0.01635 0.02153 Eigenvalues --- 0.02192 0.02408 0.02533 0.02620 0.02645 Eigenvalues --- 0.02871 0.02907 0.03236 0.03347 0.03470 Eigenvalues --- 0.03762 0.03835 0.04145 0.04470 0.05193 Eigenvalues --- 0.05313 0.05346 0.05592 0.05900 0.05950 Eigenvalues --- 0.06116 0.06208 0.06375 0.06770 0.07347 Eigenvalues --- 0.07476 0.07831 0.09133 0.11940 0.12024 Eigenvalues --- 0.12494 0.13878 0.13963 0.14417 0.14548 Eigenvalues --- 0.15113 0.15570 0.15906 0.15923 0.15993 Eigenvalues --- 0.15999 0.16048 0.16097 0.16215 0.16720 Eigenvalues --- 0.17018 0.17303 0.17578 0.18567 0.18825 Eigenvalues --- 0.19005 0.19477 0.19712 0.20299 0.20655 Eigenvalues --- 0.22109 0.22533 0.22764 0.23018 0.23418 Eigenvalues --- 0.24390 0.24661 0.24927 0.25037 0.25290 Eigenvalues --- 0.26285 0.27413 0.28588 0.29902 0.29943 Eigenvalues --- 0.30865 0.33756 0.33984 0.34209 0.34329 Eigenvalues --- 0.34370 0.34584 0.35823 0.38432 0.39182 Eigenvalues --- 0.39824 0.42191 0.42959 0.45029 0.47606 Eigenvalues --- 0.48476 0.49268 0.50058 0.51505 0.52741 Eigenvalues --- 0.53229 0.54511 0.56696 0.56901 0.60347 Eigenvalues --- 0.61066 0.61750 0.64485 0.67340 0.70175 Eigenvalues --- 0.72615 0.77016 0.77202 0.78009 0.80589 Eigenvalues --- 0.81161 0.87684 0.91886 0.92673 0.96979 Eigenvalues --- 0.98046 0.99781 0.99976 1.00847 1.03865 Eigenvalues --- 1.09820 1.24949 2.34063 5.883231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.83716 -0.66900 -0.50716 0.57009 -0.16637 DIIS coeff's: -0.52490 0.39598 0.17593 -0.06343 0.00488 DIIS coeff's: -0.04664 -0.02978 0.02393 -0.00831 0.03243 DIIS coeff's: -0.01796 0.04332 -0.05595 -0.08140 0.08716 Cosine: 0.467 > 0.000 Length: 0.559 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03006870 RMS(Int)= 0.00016417 Iteration 2 RMS(Cart)= 0.00058544 RMS(Int)= 0.00002694 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10104 -0.00074 0.00464 -0.00020 0.00444 3.10548 R2 3.07564 -0.00132 -0.00025 0.00027 0.00001 3.07565 R3 2.96704 -0.00011 -0.00111 -0.00032 -0.00144 2.96560 R4 2.79419 -0.00004 -0.00013 -0.00010 -0.00023 2.79396 R5 3.10679 -0.00174 -0.00353 -0.00014 -0.00367 3.10312 R6 2.99249 -0.00018 -0.00034 -0.00009 -0.00043 2.99206 R7 2.99317 -0.00006 0.00065 -0.00012 0.00054 2.99371 R8 2.81902 0.00086 0.00107 -0.00040 0.00068 2.81970 R9 3.12128 -0.00154 0.00377 -0.00033 0.00344 3.12471 R10 3.00824 0.00045 -0.00063 0.00014 -0.00049 3.00775 R11 2.98238 0.00202 -0.00225 0.00047 -0.00177 2.98060 R12 2.80693 -0.00006 0.00013 -0.00001 0.00012 2.80704 R13 2.74763 -0.00026 -0.00059 -0.00027 -0.00086 2.74677 R14 1.89314 0.00019 0.00072 0.00024 0.00096 1.89409 R15 1.87761 -0.00001 0.00010 -0.00038 -0.00029 1.87732 R16 1.83746 -0.00001 -0.00003 0.00001 -0.00001 1.83745 R17 1.90089 0.00042 0.00216 -0.00018 0.00197 1.90286 R18 2.64894 0.00011 0.00030 -0.00019 0.00011 2.64906 R19 1.86633 -0.00023 0.00008 0.00008 0.00016 1.86649 R20 2.66398 -0.00004 0.00049 -0.00030 0.00018 2.66416 R21 1.84717 -0.00001 0.00024 -0.00016 0.00008 1.84726 R22 2.66477 0.00010 0.00003 -0.00005 -0.00001 2.66476 R23 2.72285 0.00010 -0.00001 0.00032 0.00033 2.72318 R24 2.34199 -0.00045 -0.00013 0.00008 -0.00005 2.34193 R25 2.56778 -0.00004 -0.00012 0.00003 -0.00009 2.56769 R26 1.90952 -0.00002 -0.00011 0.00010 -0.00002 1.90951 R27 1.90497 -0.00001 -0.00011 0.00010 -0.00001 1.90497 R28 2.80072 -0.00019 -0.00060 -0.00021 -0.00081 2.79991 R29 2.69281 0.00007 0.00027 0.00014 0.00040 2.69321 R30 2.56981 -0.00006 0.00025 -0.00015 0.00010 2.56991 R31 2.56129 0.00002 -0.00008 -0.00018 -0.00026 2.56103 R32 2.50562 -0.00002 -0.00004 0.00009 0.00005 2.50566 R33 2.87867 0.00007 0.00028 0.00007 0.00035 2.87902 R34 2.06574 0.00001 0.00008 0.00004 0.00011 2.06586 R35 2.06630 0.00003 -0.00010 0.00003 -0.00007 2.06622 R36 2.92966 -0.00020 -0.00046 -0.00021 -0.00068 2.92898 R37 2.07014 -0.00002 -0.00004 0.00012 0.00008 2.07022 R38 2.89815 -0.00007 -0.00016 0.00030 0.00015 2.89829 R39 2.06732 0.00003 0.00005 0.00013 0.00019 2.06750 R40 2.91201 0.00001 -0.00022 0.00014 -0.00010 2.91191 R41 2.08236 -0.00001 0.00008 -0.00003 0.00005 2.08241 R42 2.08162 0.00001 -0.00001 -0.00001 -0.00002 2.08160 R43 2.70525 0.00001 -0.00004 -0.00001 -0.00004 2.70521 R44 2.57261 -0.00001 -0.00005 0.00004 -0.00001 2.57260 R45 2.04575 0.00000 -0.00010 -0.00002 -0.00011 2.04564 R46 2.04697 0.00001 -0.00010 0.00009 -0.00001 2.04696 A1 1.79059 -0.00542 -0.00016 -0.00038 -0.00053 1.79006 A2 1.81654 -0.00111 -0.00193 -0.00039 -0.00233 1.81421 A3 1.93242 0.00331 -0.00004 -0.00026 -0.00028 1.93214 A4 1.86229 0.00310 0.00183 -0.00017 0.00164 1.86393 A5 1.95028 -0.00063 -0.00067 0.00053 -0.00012 1.95016 A6 2.08488 -0.00015 0.00079 0.00048 0.00127 2.08615 A7 1.80489 0.00064 0.00124 0.00054 0.00180 1.80668 A8 1.81849 0.00127 0.00031 0.00120 0.00152 1.82001 A9 1.93201 -0.00247 0.00140 -0.00012 0.00128 1.93329 A10 1.80971 -0.00033 -0.00151 -0.00047 -0.00197 1.80774 A11 2.00734 0.00032 -0.00138 -0.00034 -0.00173 2.00561 A12 2.06447 0.00076 0.00014 -0.00056 -0.00044 2.06403 A13 1.82315 0.00112 0.00027 -0.00053 -0.00024 1.82291 A14 1.81499 -0.00410 -0.00281 0.00070 -0.00214 1.81285 A15 1.89669 0.00098 0.00010 0.00021 0.00026 1.89695 A16 1.81666 0.00082 0.00013 0.00041 0.00055 1.81722 A17 1.98314 -0.00031 -0.00194 -0.00019 -0.00212 1.98102 A18 2.10339 0.00120 0.00383 -0.00056 0.00326 2.10665 A19 2.12901 -0.00018 0.00091 0.00113 0.00204 2.13105 A20 2.18424 -0.00504 -0.00485 0.00051 -0.00433 2.17990 A21 2.14506 0.00007 0.00043 0.00031 0.00074 2.14580 A22 1.92183 -0.00018 -0.00175 0.00085 -0.00090 1.92093 A23 1.97140 0.00005 0.00013 0.00100 0.00113 1.97253 A24 1.96849 -0.00001 0.00112 0.00019 0.00131 1.96980 A25 2.00792 0.00072 0.00076 0.00064 0.00140 2.00932 A26 1.83205 0.00028 0.00037 -0.00001 0.00035 1.83240 A27 1.82985 -0.00006 -0.00088 0.00040 -0.00048 1.82937 A28 1.94154 -0.00011 -0.00033 0.00001 -0.00007 1.94147 A29 2.04427 -0.00002 -0.00010 0.00001 -0.00010 2.04418 A30 2.10899 0.00003 -0.00004 -0.00003 -0.00007 2.10892 A31 2.06244 0.00000 -0.00010 0.00001 -0.00009 2.06235 A32 2.03294 -0.00007 0.00013 0.00006 0.00021 2.03314 A33 2.13433 -0.00000 -0.00013 0.00002 -0.00009 2.13424 A34 2.11370 0.00008 -0.00009 -0.00002 -0.00012 2.11358 A35 2.09742 -0.00003 0.00026 -0.00005 0.00020 2.09762 A36 1.91005 -0.00005 0.00102 0.00073 0.00175 1.91180 A37 1.91720 -0.00003 -0.00102 0.00040 -0.00063 1.91657 A38 1.84683 0.00004 -0.00129 -0.00051 -0.00178 1.84505 A39 1.93262 0.00004 0.00053 0.00032 0.00084 1.93346 A40 1.95027 0.00002 -0.00021 -0.00077 -0.00096 1.94931 A41 1.90494 -0.00001 0.00086 -0.00020 0.00066 1.90560 A42 1.89901 0.00004 -0.00028 -0.00037 -0.00069 1.89832 A43 1.86279 0.00006 -0.00099 -0.00010 -0.00099 1.86180 A44 1.93191 0.00007 0.00072 0.00070 0.00139 1.93330 A45 1.98689 -0.00004 0.00078 -0.00009 0.00067 1.98755 A46 1.86839 0.00002 -0.00028 0.00022 -0.00004 1.86835 A47 1.91549 -0.00015 0.00008 -0.00032 -0.00027 1.91522 A48 1.92726 -0.00008 -0.00171 -0.00059 -0.00235 1.92491 A49 1.85238 0.00003 0.00017 0.00063 0.00091 1.85329 A50 1.87251 0.00003 0.00141 -0.00013 0.00127 1.87378 A51 1.96135 0.00019 0.00083 -0.00008 0.00070 1.96205 A52 1.91927 -0.00008 0.00001 0.00061 0.00064 1.91992 A53 1.92806 -0.00009 -0.00069 -0.00046 -0.00117 1.92689 A54 1.99640 -0.00013 -0.00033 0.00051 0.00013 1.99654 A55 1.90220 -0.00001 0.00025 0.00016 0.00039 1.90259 A56 1.95384 0.00007 0.00019 -0.00045 -0.00025 1.95359 A57 1.77627 0.00003 -0.00056 0.00017 -0.00033 1.77595 A58 1.89926 -0.00000 0.00008 -0.00001 0.00009 1.89935 A59 1.92793 0.00004 0.00031 -0.00034 -0.00005 1.92788 A60 1.90006 -0.00002 0.00026 -0.00041 -0.00014 1.89992 A61 1.91586 -0.00003 -0.00049 0.00044 -0.00007 1.91578 A62 1.94209 0.00002 -0.00015 -0.00013 -0.00026 1.94184 A63 1.78880 -0.00000 -0.00001 0.00051 0.00057 1.78937 A64 1.96024 0.00001 -0.00019 -0.00019 -0.00042 1.95982 A65 1.95059 0.00002 0.00056 -0.00017 0.00038 1.95097 A66 2.06099 -0.00014 -0.00028 0.00008 -0.00020 2.06079 A67 2.15841 0.00020 0.00042 -0.00016 0.00026 2.15867 A68 2.06377 -0.00006 -0.00014 0.00008 -0.00007 2.06370 A69 2.03826 -0.00000 0.00003 -0.00003 -0.00001 2.03826 A70 2.09486 -0.00006 0.00003 0.00007 0.00010 2.09496 A71 2.14991 0.00006 -0.00006 -0.00004 -0.00010 2.14981 A72 2.10592 -0.00004 0.00009 -0.00005 0.00003 2.10595 A73 2.02110 -0.00009 0.00009 0.00005 0.00015 2.02125 A74 2.15614 0.00013 -0.00018 -0.00000 -0.00018 2.15596 A75 2.03526 -0.00001 0.00001 0.00007 0.00007 2.03533 A76 2.13648 -0.00001 -0.00002 0.00011 0.00009 2.13657 A77 2.11136 0.00002 0.00001 -0.00017 -0.00017 2.11119 D1 -1.13454 0.00414 0.00356 0.00051 0.00412 -1.13042 D2 -3.07320 0.00308 0.00238 0.00095 0.00331 -3.06988 D3 0.94873 0.00193 0.00278 0.00079 0.00354 0.95227 D4 -1.13090 0.00454 0.00475 -0.00035 0.00439 -1.12651 D5 0.77333 0.00223 0.00315 -0.00099 0.00217 0.77550 D6 3.08154 0.00407 0.00516 -0.00008 0.00509 3.08663 D7 1.31862 -0.00299 -0.00346 0.00104 -0.00241 1.31621 D8 -0.56731 0.00232 -0.00316 0.00168 -0.00149 -0.56879 D9 -2.79873 0.00039 -0.00461 0.00070 -0.00391 -2.80264 D10 -2.72671 0.00012 0.00147 0.00214 0.00362 -2.72309 D11 -0.83941 0.00041 0.00041 0.00222 0.00262 -0.83680 D12 1.39762 0.00068 0.00162 0.00228 0.00390 1.40152 D13 -1.97586 0.00152 0.00280 0.00862 0.01141 -1.96445 D14 2.41344 0.00004 0.00252 0.00729 0.00982 2.42326 D15 0.13265 -0.00092 0.00461 0.00866 0.01326 0.14591 D16 0.37140 -0.00110 0.00269 -0.00519 -0.00249 0.36890 D17 2.25513 -0.00009 0.00365 -0.00436 -0.00071 2.25441 D18 -1.78182 0.00061 0.00053 -0.00565 -0.00512 -1.78694 D19 -2.55121 0.00021 0.00562 0.00022 0.00585 -2.54536 D20 1.83197 0.00039 0.00641 -0.00029 0.00610 1.83807 D21 -0.42888 0.00097 0.00354 -0.00019 0.00337 -0.42551 D22 -1.50118 0.00207 0.01310 0.00525 0.01835 -1.48283 D23 0.39760 -0.00171 0.01015 0.00597 0.01612 0.41372 D24 2.71776 0.00033 0.01386 0.00544 0.01931 2.73707 D25 -0.48687 0.00076 -0.01674 0.00027 -0.01653 -0.50340 D26 -2.39166 0.00069 -0.01617 0.00046 -0.01571 -2.40737 D27 1.64236 -0.00062 -0.01668 0.00077 -0.01585 1.62651 D28 2.14987 -0.00022 -0.02075 -0.00731 -0.02806 2.12181 D29 0.02464 -0.00022 -0.02140 -0.00843 -0.02983 -0.00518 D30 -2.02938 -0.00021 -0.02116 -0.00812 -0.02929 -2.05867 D31 0.78459 -0.00030 -0.00709 -0.00275 -0.00986 0.77473 D32 2.75917 -0.00034 -0.00782 -0.00215 -0.00994 2.74923 D33 -1.38605 -0.00025 -0.00713 -0.00277 -0.00989 -1.39595 D34 2.51764 -0.00001 0.00150 -0.00024 0.00130 2.51895 D35 0.57246 0.00003 0.00163 -0.00085 0.00074 0.57320 D36 -1.59599 0.00000 0.00136 -0.00086 0.00049 -1.59550 D37 -2.34099 -0.00000 -0.00830 -0.00486 -0.01315 -2.35414 D38 -0.18997 0.00001 -0.00810 -0.00525 -0.01335 -0.20332 D39 1.89372 -0.00009 -0.00821 -0.00531 -0.01349 1.88022 D40 1.93558 0.00018 0.00728 0.00629 0.01357 1.94916 D41 -0.19453 -0.00001 0.00714 0.00633 0.01351 -0.18102 D42 -2.25609 0.00006 0.00718 0.00661 0.01378 -2.24231 D43 0.16432 0.00003 0.00010 0.00056 0.00066 0.16498 D44 -2.99540 -0.00004 -0.00010 0.00042 0.00032 -2.99508 D45 2.91254 0.00005 -0.00060 0.00052 -0.00008 2.91246 D46 -0.24719 -0.00002 -0.00080 0.00038 -0.00042 -0.24760 D47 -3.00541 -0.00035 0.00476 -0.00009 0.00471 -3.00069 D48 1.20297 -0.00043 0.00570 0.00035 0.00602 1.20899 D49 -0.91695 -0.00023 0.00531 0.00066 0.00596 -0.91099 D50 0.06533 -0.00026 0.00392 0.00082 0.00479 0.07012 D51 -2.00948 -0.00034 0.00486 0.00127 0.00609 -2.00338 D52 2.15378 -0.00014 0.00447 0.00158 0.00604 2.15982 D53 -0.08467 0.00011 -0.00130 0.00055 -0.00074 -0.08541 D54 3.06270 -0.00026 -0.00005 0.00064 0.00060 3.06330 D55 3.12688 0.00003 -0.00047 -0.00035 -0.00082 3.12606 D56 -0.00893 -0.00034 0.00079 -0.00026 0.00052 -0.00841 D57 -3.08336 0.00011 0.00093 -0.00107 -0.00012 -3.08348 D58 0.05127 0.00004 0.00035 -0.00046 -0.00011 0.05116 D59 -0.01585 0.00020 0.00008 -0.00011 -0.00003 -0.01588 D60 3.11878 0.00012 -0.00050 0.00049 -0.00001 3.11877 D61 -3.11236 -0.00014 0.00020 0.00049 0.00069 -3.11167 D62 0.02310 0.00026 -0.00113 0.00039 -0.00074 0.02237 D63 3.10917 -0.00011 0.00046 -0.00031 0.00014 3.10932 D64 -0.01366 -0.00004 0.00066 -0.00017 0.00049 -0.01317 D65 0.92645 -0.00000 -0.00130 -0.00092 -0.00226 0.92419 D66 2.99105 0.00010 -0.00169 -0.00057 -0.00223 2.98881 D67 -1.13664 0.00005 -0.00200 -0.00078 -0.00278 -1.13942 D68 3.04238 -0.00005 -0.00158 0.00027 -0.00135 3.04103 D69 -1.17621 0.00005 -0.00198 0.00062 -0.00132 -1.17754 D70 0.97928 0.00001 -0.00228 0.00041 -0.00187 0.97741 D71 -1.11322 -0.00003 -0.00025 -0.00030 -0.00058 -1.11380 D72 0.95137 0.00007 -0.00065 0.00005 -0.00056 0.95081 D73 3.10687 0.00003 -0.00095 -0.00016 -0.00110 3.10576 D74 2.53601 -0.00006 0.00544 0.00255 0.00799 2.54400 D75 0.48789 -0.00001 0.00564 0.00202 0.00766 0.49555 D76 -1.54777 -0.00006 0.00552 0.00233 0.00784 -1.53993 D77 -1.65183 0.00001 0.00488 0.00196 0.00686 -1.64498 D78 2.58324 0.00006 0.00509 0.00143 0.00653 2.58976 D79 0.54758 0.00000 0.00497 0.00174 0.00670 0.55428 D80 0.44171 -0.00009 0.00511 0.00195 0.00706 0.44877 D81 -1.60641 -0.00004 0.00532 0.00142 0.00673 -1.59968 D82 2.64112 -0.00010 0.00520 0.00173 0.00690 2.64802 D83 -1.53570 0.00004 -0.00274 -0.00531 -0.00807 -1.54378 D84 0.49272 -0.00001 -0.00318 -0.00474 -0.00794 0.48478 D85 2.58869 0.00002 -0.00261 -0.00473 -0.00736 2.58134 D86 2.63924 0.00001 -0.00123 -0.00495 -0.00619 2.63305 D87 -1.61553 -0.00004 -0.00168 -0.00438 -0.00605 -1.62158 D88 0.48045 -0.00001 -0.00111 -0.00437 -0.00547 0.47497 D89 0.48865 0.00004 -0.00132 -0.00535 -0.00666 0.48199 D90 2.51708 -0.00000 -0.00177 -0.00477 -0.00652 2.51055 D91 -1.67014 0.00003 -0.00120 -0.00476 -0.00594 -1.67608 D92 -0.67860 0.00010 -0.00075 0.00089 0.00015 -0.67845 D93 -2.69562 0.00014 -0.00084 0.00092 0.00005 -2.69556 D94 1.48491 0.00012 -0.00089 0.00093 0.00003 1.48494 D95 1.43639 -0.00004 -0.00131 0.00164 0.00030 1.43670 D96 -0.58062 0.00000 -0.00140 0.00167 0.00021 -0.58041 D97 -2.68329 -0.00001 -0.00145 0.00167 0.00019 -2.68310 D98 -2.83208 -0.00001 -0.00136 0.00158 0.00022 -2.83185 D99 1.43409 0.00003 -0.00145 0.00160 0.00013 1.43422 D100 -0.66857 0.00001 -0.00150 0.00161 0.00011 -0.66847 D101 -3.13309 -0.00004 0.00042 -0.00005 0.00037 -3.13272 D102 0.02302 0.00003 0.00098 -0.00007 0.00092 0.02393 D103 -0.01084 -0.00011 0.00021 -0.00020 0.00001 -0.01082 D104 -3.13792 -0.00004 0.00078 -0.00022 0.00056 -3.13735 D105 0.02495 0.00003 -0.00057 0.00033 -0.00024 0.02471 D106 -3.13094 -0.00004 -0.00113 0.00035 -0.00077 -3.13171 D107 -3.10913 0.00011 0.00007 -0.00033 -0.00025 -3.10938 D108 0.01817 0.00004 -0.00049 -0.00030 -0.00079 0.01738 Item Value Threshold Converged? Maximum Force 0.005422 0.002500 NO RMS Force 0.000987 0.001667 YES Maximum Displacement 0.117651 0.010000 NO RMS Displacement 0.030135 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874911 0.000000 3 P 2.909059 4.078467 0.000000 4 O 1.643350 1.642098 3.336640 0.000000 5 O 1.627566 3.288079 1.653528 2.552081 0.000000 6 O 4.068164 1.583329 5.343051 2.533512 4.739741 7 O 1.569329 4.105801 3.217090 2.531113 2.566677 8 O 3.142806 1.584205 4.985990 2.547435 3.747209 9 O 4.056258 5.431372 1.591633 4.806044 2.565238 10 O 3.739583 3.692426 1.577266 3.558131 2.544054 11 O 9.335024 7.161740 9.852629 7.702559 9.920896 12 O 7.672401 5.930064 7.735909 6.116737 8.092950 13 O 6.053948 4.254057 7.229252 4.485935 6.948708 14 O 1.478499 3.293960 4.145631 2.569919 2.572397 15 O 3.535392 1.492119 3.584074 2.580819 3.220990 16 O 3.115736 4.617820 1.485423 3.457557 2.552368 17 O 10.049193 8.040241 11.244023 8.506195 10.976111 18 N 10.540605 8.749595 12.597431 9.346288 11.736275 19 N 7.959936 5.988734 9.434636 6.468751 8.967509 20 N 10.057341 8.109660 11.738498 8.656672 11.150073 21 C 5.228339 2.668869 5.906123 3.624274 5.654041 22 C 7.458493 5.530901 8.569752 5.887012 8.335125 23 C 5.749196 3.714863 6.384254 4.114014 6.329706 24 C 8.061002 5.811237 8.739032 6.423968 8.677627 25 C 7.194377 5.055378 7.480345 5.567209 7.623744 26 C 9.378772 7.389611 10.826800 7.891614 10.390319 27 C 9.549281 7.689704 11.466170 8.261681 10.706660 28 C 7.313359 5.425081 9.108156 5.943724 8.418954 29 C 8.175289 6.374189 10.181643 6.936800 9.346783 30 H 2.132266 4.370731 2.644152 2.829541 2.554009 31 H 2.577418 2.174253 4.785657 2.511456 3.338658 32 H 4.569868 5.555435 2.163615 5.208761 2.964444 33 H 3.487740 2.792955 2.202377 2.988629 2.570970 34 H 9.796433 7.664477 10.540269 8.180263 10.504336 35 H 8.599105 6.786006 8.712234 7.028249 9.055241 36 H 11.463403 9.658559 13.471445 10.237251 12.660120 37 H 10.422695 8.778689 12.638758 9.346510 11.665145 38 H 5.240317 2.701854 5.387980 3.726441 5.344974 39 H 6.045172 3.316668 6.848269 4.491294 6.486426 40 H 7.971170 6.319655 9.042614 6.449271 8.900076 41 H 5.234862 3.663052 5.663788 3.668891 5.776297 42 H 8.198205 5.706823 8.948083 6.572277 8.769009 43 H 7.457300 5.133085 7.446481 5.855875 7.673275 44 H 6.236147 4.394069 8.074821 4.877950 7.345065 45 H 7.951210 6.301024 10.153940 6.867355 9.165894 6 7 8 9 10 6 O 0.000000 7 O 5.001043 0.000000 8 O 2.488818 4.569752 0.000000 9 O 6.806169 4.305955 6.123709 0.000000 10 O 4.854460 4.393911 4.808757 2.499163 0.000000 11 O 5.713342 9.687622 8.138381 11.351148 9.051362 12 O 4.804033 7.818986 7.252240 9.207560 7.022304 13 O 2.787300 6.399201 5.127716 8.806309 6.816459 14 O 4.457849 2.633587 2.791477 5.033118 4.873078 15 O 2.593018 4.753392 2.640934 4.777909 2.691692 16 O 5.604196 2.693664 5.652090 2.574016 2.662088 17 O 6.460162 10.374490 8.621125 12.808150 10.671581 18 N 7.400321 11.120223 8.484390 14.075372 12.253117 19 N 4.422728 8.403016 6.426648 10.991852 8.971655 20 N 6.583430 10.519355 8.266745 13.281495 11.282998 21 C 1.453527 6.041606 3.771813 7.364814 5.113435 22 C 3.991215 7.790017 6.317812 10.139923 8.058887 23 C 2.432079 6.196408 4.909403 7.924448 5.748959 24 C 4.333990 8.519629 6.742022 10.251179 7.968466 25 C 3.802252 7.607479 6.260320 8.962563 6.655608 26 C 5.817133 9.784522 7.786876 12.386597 10.323661 27 C 6.262644 10.095889 7.608133 12.973584 11.090590 28 C 3.958806 7.871608 5.562519 10.630106 8.748582 29 C 5.021632 8.782531 6.217560 11.665950 9.865391 30 H 5.266664 1.002312 5.101873 3.749884 3.897602 31 H 3.237017 4.017730 0.993436 5.826098 4.912069 32 H 6.971548 5.065995 6.193041 0.972335 2.484902 33 H 3.944139 4.390399 3.965347 3.321114 1.006950 34 H 6.145496 10.128404 8.513675 12.067547 9.811970 35 H 5.564447 8.738882 8.042801 10.178774 7.974674 36 H 8.264329 11.993349 9.455277 14.968491 13.105204 37 H 7.540792 11.028727 8.343203 14.078992 12.374522 38 H 2.094027 6.103108 3.989847 6.761482 4.375255 39 H 2.041837 6.964655 4.074458 8.255130 5.984288 40 H 4.843252 8.101578 7.165949 10.625589 8.627973 41 H 2.727372 5.479896 5.025104 7.219363 5.161470 42 H 4.234055 8.842149 6.473951 10.419482 8.086354 43 H 4.049781 8.006631 6.364610 8.839805 6.422170 44 H 2.980854 6.839501 4.548524 9.586325 7.768718 45 H 5.128919 8.632970 5.881572 11.581548 9.920034 11 12 13 14 15 11 O 0.000000 12 O 2.627000 0.000000 13 O 3.567164 3.051664 0.000000 14 O 9.995507 8.630952 6.607811 0.000000 15 O 7.472018 6.062528 5.085717 4.165311 0.000000 16 O 9.648301 7.368443 6.988528 4.535696 4.430928 17 O 2.690661 4.784385 4.064863 10.413831 8.762970 18 N 6.828819 8.479392 6.195328 10.253973 9.853669 19 N 3.341770 4.451737 2.351173 8.203817 6.900229 20 N 4.674125 6.506876 4.729259 10.095196 9.066691 21 C 4.563019 3.694954 2.433164 5.805380 3.011155 22 C 2.482358 2.994912 1.410132 7.961217 6.270441 23 C 3.606682 2.395324 1.441043 6.499334 4.161353 24 C 1.401820 2.414818 2.375922 8.656546 6.207301 25 C 2.397247 1.409813 2.379292 7.991154 5.220757 26 C 3.395151 5.166473 3.659524 9.598253 8.250712 27 C 5.585752 7.129384 4.864811 9.408547 8.761215 28 C 4.587410 5.369906 2.669499 7.341523 6.515734 29 C 5.604262 6.677994 4.026853 7.988839 7.521895 30 H 9.649375 7.582882 6.559423 3.435869 4.755169 31 H 8.921888 7.908685 5.732691 1.884769 3.202576 32 H 11.528207 9.467408 9.120923 5.416918 4.700513 33 H 8.346278 6.497364 6.065806 4.502749 1.689824 34 H 0.987705 3.432053 3.816354 10.364457 8.117600 35 H 2.005456 0.977528 3.545950 9.512569 6.940989 36 H 7.072714 8.915204 6.849376 11.218606 10.732636 37 H 7.639287 9.115074 6.616112 10.002919 9.952633 38 H 5.065191 3.890309 3.381383 5.951374 2.465774 39 H 4.339911 4.121978 2.745700 6.429917 3.654394 40 H 2.562223 2.983491 2.069848 8.552163 7.071520 41 H 4.324794 2.455132 2.052909 6.180015 4.047935 42 H 2.081682 3.348027 2.856984 8.658435 6.066387 43 H 2.891482 2.080171 3.298694 8.263702 5.006354 44 H 4.918864 5.179099 2.220984 6.279588 5.558260 45 H 6.590106 7.481695 4.656504 7.575380 7.527230 16 17 18 19 20 16 O 0.000000 17 O 10.987973 0.000000 18 N 12.577577 4.573894 0.000000 19 N 9.275440 2.286802 4.057092 0.000000 20 N 11.601242 2.288113 2.286495 2.386572 0.000000 21 C 6.131692 5.774332 7.479707 4.075861 6.304932 22 C 8.319248 2.681403 5.533968 1.481648 3.712033 23 C 6.259299 4.935160 7.367595 3.497684 5.858614 24 C 8.623183 2.968769 6.339695 2.541027 4.411197 25 C 7.351262 4.422168 7.645959 3.696200 5.832399 26 C 10.637984 1.239298 3.542126 1.425185 1.355240 27 C 11.407077 3.475610 1.358762 2.698642 1.325940 28 C 9.046282 3.528010 3.624207 1.359939 2.769085 29 C 10.172098 4.027832 2.417138 2.364538 2.425840 30 H 1.788479 10.565625 11.686346 8.705831 10.914677 31 H 5.416314 9.319545 9.014528 7.085838 8.900921 32 H 3.385995 13.060848 14.295240 11.251931 13.522575 33 H 3.198067 9.883729 11.337987 8.135318 10.411639 34 H 10.304361 1.778690 6.134679 2.990457 3.905687 35 H 8.335332 4.304306 8.356963 4.451123 6.252565 36 H 13.407995 4.630723 1.010467 4.598037 2.439527 37 H 12.653017 5.473962 1.008066 4.666206 3.203332 38 H 5.751107 6.627242 8.512132 5.094655 7.305098 39 H 7.170197 5.368146 6.834434 3.722100 5.734980 40 H 8.622251 2.552114 5.883691 2.084996 3.919175 41 H 5.366801 5.728245 8.222251 4.343354 6.722984 42 H 9.005136 3.215989 5.971981 2.607074 4.244888 43 H 7.487623 5.146450 8.265706 4.494780 6.518888 44 H 8.044853 4.360299 4.558381 2.074398 3.848775 45 H 10.218123 5.111009 2.705079 3.350783 3.404820 21 22 23 24 25 21 C 0.000000 22 C 3.362778 0.000000 23 C 1.523511 2.353142 0.000000 24 C 3.233910 1.549947 2.398253 0.000000 25 C 2.540765 2.397882 1.533710 1.540917 0.000000 26 C 5.356446 2.471885 4.719282 3.144781 4.565875 27 C 6.251512 4.176199 6.042218 5.029222 6.311343 28 C 4.035018 2.489397 3.846036 3.568793 4.467304 29 C 5.230265 3.737146 5.188810 4.726673 5.760037 30 H 6.117455 7.937407 6.186388 8.547670 7.495118 31 H 4.596194 6.983443 5.594092 7.531667 7.016461 32 H 7.461156 10.422592 8.159953 10.420832 9.132717 33 H 4.221145 7.296820 5.011339 7.201042 5.969127 34 H 5.134545 2.501204 4.188106 1.912289 3.203706 35 H 4.410742 3.083212 3.142316 2.334404 1.909951 36 H 8.244162 6.034284 8.028342 6.773193 8.164639 37 H 7.800091 6.136773 7.800838 7.028070 8.240894 38 H 1.093205 4.265567 2.167467 3.866405 2.859259 39 H 1.093398 3.306383 2.178936 3.004783 2.771441 40 H 4.261182 1.095515 3.012737 2.179259 2.901508 41 H 2.158342 3.117128 1.094076 3.296112 2.172374 42 H 3.132604 2.172306 2.826358 1.101963 2.185367 43 H 2.623499 3.356306 2.201633 2.201707 1.101534 44 H 3.312718 2.637896 3.289236 3.707290 4.238826 45 H 5.591512 4.618751 5.757796 5.612669 6.509066 26 27 28 29 30 26 C 0.000000 27 C 2.324175 0.000000 28 C 2.425450 2.376714 0.000000 29 C 2.790842 1.431534 1.361362 0.000000 30 H 10.079151 10.595422 8.310956 9.320427 0.000000 31 H 8.457268 8.184739 6.165297 6.764550 4.667217 32 H 12.638018 13.207024 10.883914 11.902558 4.582383 33 H 9.489194 10.191763 7.873183 8.965418 4.074185 34 H 2.676260 4.946827 4.318270 5.176267 10.162907 35 H 4.900132 7.034867 5.547312 6.779638 8.523227 36 H 3.792604 2.029570 4.402695 3.313744 12.534320 37 H 4.373579 2.065544 3.969922 2.631168 11.665565 38 H 6.318012 7.294040 5.117226 6.294716 6.042779 39 H 4.890605 5.661064 3.653739 4.721016 7.114637 40 H 2.651923 4.561885 3.186470 4.316688 8.204131 41 H 5.566523 6.896261 4.647708 5.994919 5.353975 42 H 3.173900 4.734378 3.408926 4.420908 8.933779 43 H 5.308930 6.972318 5.181642 6.415518 7.841032 44 H 3.377615 3.394717 1.082508 2.157098 7.293224 45 H 3.873843 2.210231 2.131659 1.083206 9.263275 31 32 33 34 35 31 H 0.000000 32 H 5.973530 0.000000 33 H 4.208994 3.268624 0.000000 34 H 9.276899 12.272315 9.078895 0.000000 35 H 8.729595 10.426479 7.437226 2.794708 0.000000 36 H 9.997437 15.196145 12.196569 6.284675 8.690380 37 H 8.797176 14.303520 11.459218 6.997180 9.074796 38 H 4.804898 6.769248 3.501861 5.770426 4.666108 39 H 4.992065 8.277658 5.044028 4.824638 4.654470 40 H 7.754809 10.979799 7.945156 2.432948 2.905645 41 H 5.572088 7.541972 4.558530 4.941504 3.365271 42 H 7.337649 10.505421 7.240774 2.428191 3.314359 43 H 7.185093 8.899442 5.730052 3.791918 2.497006 44 H 5.128926 9.850071 6.900164 4.848232 5.543650 45 H 6.343954 11.808214 9.013890 6.218915 7.673475 36 37 38 39 40 36 H 0.000000 37 H 1.731706 0.000000 38 H 9.266698 8.838213 0.000000 39 H 7.588023 7.182709 1.782170 0.000000 40 H 6.263162 6.529271 5.096997 4.340756 0.000000 41 H 8.887439 8.614709 2.480004 3.078192 3.502275 42 H 6.448422 6.638738 3.764976 2.543658 3.036963 43 H 8.793310 8.857956 2.573495 2.732501 3.950400 44 H 5.399853 4.755399 4.399287 3.113778 3.421046 45 H 3.700989 2.501901 6.631682 5.102706 5.239521 41 42 43 44 45 41 H 0.000000 42 H 3.869215 0.000000 43 H 2.784331 2.430277 0.000000 44 H 3.990185 3.594007 4.923372 0.000000 45 H 6.506233 5.246438 7.114376 2.516743 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.664075 -1.533287 0.792872 2 15 0 -1.628794 -0.690426 -1.054378 3 15 0 -5.212461 0.842900 0.145678 4 8 0 -2.278903 -0.716830 0.453318 5 8 0 -4.772239 -0.733302 -0.090852 6 8 0 -0.097584 -0.384846 -0.791799 7 8 0 -3.947940 -1.187419 2.297063 8 8 0 -1.632596 -2.208244 -1.508161 9 8 0 -6.760467 0.882281 -0.222318 10 8 0 -4.515088 1.612431 -1.041445 11 8 0 4.366396 3.127086 -0.174147 12 8 0 1.959441 3.685544 0.717939 13 8 0 1.988407 0.634193 0.750681 14 8 0 -3.551546 -2.948282 0.379249 15 8 0 -2.329947 0.306169 -1.915541 16 8 0 -4.929566 1.209391 1.557108 17 8 0 6.017575 1.153601 0.612376 18 7 0 6.679855 -3.297848 -0.204019 19 7 0 4.165645 -0.164872 0.364495 20 7 0 6.367648 -1.076633 0.239589 21 6 0 0.540236 0.858547 -1.191676 22 6 0 3.339603 1.028153 0.663871 23 6 0 1.132132 1.544460 0.033178 24 6 0 3.412443 2.130569 -0.423194 25 6 0 2.004456 2.750609 -0.336311 26 6 0 5.578964 0.011260 0.416066 27 6 0 5.824300 -2.262228 0.000309 28 6 0 3.618164 -1.388343 0.134676 29 6 0 4.410614 -2.476048 -0.070818 30 1 0 -4.304672 -0.253887 2.373799 31 1 0 -2.283294 -2.763185 -1.002644 32 1 0 -6.919567 0.999600 -1.174347 33 1 0 -3.663263 1.195258 -1.379541 34 1 0 5.173428 2.640108 0.121002 35 1 0 2.856769 4.072171 0.747640 36 1 0 7.658595 -3.130697 -0.016472 37 1 0 6.349621 -4.250248 -0.195351 38 1 0 -0.188698 1.506967 -1.684936 39 1 0 1.314435 0.576434 -1.910389 40 1 0 3.689644 1.429132 1.621388 41 1 0 0.332389 1.846966 0.715749 42 1 0 3.563002 1.652727 -1.404683 43 1 0 1.700338 3.209540 -1.290393 44 1 0 2.536390 -1.428207 0.135058 45 1 0 3.979770 -3.451064 -0.263311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2725612 0.0599648 0.0531404 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3760.0344512542 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31309809 A.U. after 11 cycles Convg = 0.5609D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004564824 RMS 0.000821480 Step number 67 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 8.71D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00128 0.00346 0.00445 0.00524 0.00779 Eigenvalues --- 0.00993 0.01052 0.01235 0.01604 0.01959 Eigenvalues --- 0.02171 0.02354 0.02532 0.02608 0.02644 Eigenvalues --- 0.02864 0.02907 0.03148 0.03237 0.03416 Eigenvalues --- 0.03742 0.03769 0.04135 0.04469 0.05072 Eigenvalues --- 0.05187 0.05323 0.05580 0.05904 0.05951 Eigenvalues --- 0.06105 0.06215 0.06386 0.06770 0.07340 Eigenvalues --- 0.07490 0.07833 0.09136 0.11960 0.12031 Eigenvalues --- 0.12467 0.13922 0.14011 0.14415 0.14550 Eigenvalues --- 0.15118 0.15642 0.15880 0.15939 0.15993 Eigenvalues --- 0.15999 0.16053 0.16202 0.16444 0.16724 Eigenvalues --- 0.17018 0.17313 0.17585 0.18565 0.18821 Eigenvalues --- 0.18977 0.19407 0.19711 0.20210 0.20648 Eigenvalues --- 0.22085 0.22538 0.22825 0.23021 0.23374 Eigenvalues --- 0.24478 0.24572 0.24916 0.25011 0.25208 Eigenvalues --- 0.26252 0.27397 0.28844 0.29894 0.29985 Eigenvalues --- 0.31074 0.33749 0.33979 0.34196 0.34327 Eigenvalues --- 0.34364 0.34578 0.35759 0.38389 0.38678 Eigenvalues --- 0.39316 0.42179 0.43267 0.44988 0.47700 Eigenvalues --- 0.48492 0.49266 0.50038 0.51501 0.52621 Eigenvalues --- 0.53146 0.54295 0.56157 0.56968 0.60417 Eigenvalues --- 0.61066 0.61731 0.64038 0.67516 0.71043 Eigenvalues --- 0.72882 0.76957 0.77087 0.77984 0.80559 Eigenvalues --- 0.82504 0.87790 0.91847 0.92656 0.96997 Eigenvalues --- 0.97429 0.99526 0.99946 1.00602 1.03111 Eigenvalues --- 1.10402 1.22211 2.18652 5.880211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.31144 0.50596 -0.92206 -0.29263 0.63447 DIIS coeff's: -0.03249 -0.62514 0.35597 0.13303 0.03500 DIIS coeff's: -0.03822 -0.04238 -0.04950 0.04289 -0.00726 DIIS coeff's: -0.00732 0.00096 0.04300 -0.05225 -0.07292 DIIS coeff's: 0.07943 Cosine: 0.336 > 0.000 Length: 0.548 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03545689 RMS(Int)= 0.00020471 Iteration 2 RMS(Cart)= 0.00116073 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10548 -0.00144 0.00363 -0.00034 0.00330 3.10878 R2 3.07565 -0.00106 -0.00013 0.00040 0.00027 3.07593 R3 2.96560 0.00040 -0.00168 0.00004 -0.00165 2.96396 R4 2.79396 -0.00008 -0.00005 -0.00012 -0.00017 2.79379 R5 3.10312 -0.00128 -0.00208 0.00019 -0.00188 3.10123 R6 2.99206 0.00000 -0.00044 0.00013 -0.00031 2.99175 R7 2.99371 -0.00016 0.00014 -0.00023 -0.00009 2.99362 R8 2.81970 0.00060 0.00066 -0.00029 0.00038 2.82007 R9 3.12471 -0.00146 0.00244 -0.00046 0.00199 3.12670 R10 3.00775 0.00060 -0.00054 0.00035 -0.00020 3.00755 R11 2.98060 0.00195 -0.00139 0.00049 -0.00090 2.97970 R12 2.80704 -0.00010 0.00013 -0.00005 0.00008 2.80712 R13 2.74677 -0.00009 -0.00076 -0.00002 -0.00078 2.74599 R14 1.89409 -0.00003 0.00115 -0.00004 0.00112 1.89521 R15 1.87732 -0.00020 0.00018 -0.00037 -0.00019 1.87713 R16 1.83745 0.00000 -0.00004 0.00004 -0.00000 1.83745 R17 1.90286 0.00028 0.00130 -0.00017 0.00114 1.90400 R18 2.64906 0.00020 0.00014 0.00000 0.00014 2.64920 R19 1.86649 -0.00019 0.00007 0.00011 0.00018 1.86667 R20 2.66416 -0.00004 0.00038 -0.00012 0.00027 2.66443 R21 1.84726 -0.00000 0.00018 -0.00006 0.00013 1.84739 R22 2.66476 0.00009 -0.00010 0.00005 -0.00003 2.66473 R23 2.72318 0.00007 0.00008 0.00026 0.00036 2.72354 R24 2.34193 -0.00038 -0.00023 0.00017 -0.00006 2.34187 R25 2.56769 -0.00001 -0.00010 0.00011 0.00001 2.56770 R26 1.90951 -0.00001 -0.00014 0.00015 0.00001 1.90951 R27 1.90497 -0.00000 -0.00013 0.00015 0.00002 1.90499 R28 2.79991 -0.00014 -0.00041 -0.00020 -0.00061 2.79930 R29 2.69321 -0.00003 0.00035 0.00006 0.00040 2.69361 R30 2.56991 -0.00011 0.00022 -0.00019 0.00004 2.56995 R31 2.56103 0.00006 -0.00016 -0.00007 -0.00023 2.56080 R32 2.50566 -0.00002 -0.00005 0.00007 0.00002 2.50569 R33 2.87902 -0.00002 0.00017 0.00010 0.00027 2.87929 R34 2.06586 -0.00002 0.00009 -0.00006 0.00003 2.06589 R35 2.06622 0.00003 -0.00021 0.00007 -0.00014 2.06608 R36 2.92898 -0.00019 -0.00019 -0.00014 -0.00034 2.92863 R37 2.07022 -0.00002 -0.00001 0.00009 0.00008 2.07030 R38 2.89829 -0.00001 -0.00025 0.00031 0.00006 2.89835 R39 2.06750 0.00001 0.00006 0.00007 0.00013 2.06764 R40 2.91191 0.00001 -0.00025 0.00014 -0.00013 2.91179 R41 2.08241 0.00001 0.00008 0.00001 0.00009 2.08250 R42 2.08160 0.00001 -0.00001 0.00000 -0.00001 2.08159 R43 2.70521 0.00001 -0.00014 0.00008 -0.00005 2.70516 R44 2.57260 -0.00001 -0.00003 0.00004 0.00002 2.57262 R45 2.04564 0.00003 -0.00016 0.00010 -0.00006 2.04558 R46 2.04696 0.00001 -0.00015 0.00013 -0.00002 2.04695 A1 1.79006 -0.00456 -0.00198 -0.00022 -0.00222 1.78784 A2 1.81421 -0.00081 -0.00017 -0.00010 -0.00028 1.81393 A3 1.93214 0.00270 -0.00024 0.00011 -0.00013 1.93201 A4 1.86393 0.00252 0.00177 0.00005 0.00181 1.86573 A5 1.95016 -0.00051 -0.00009 -0.00000 -0.00010 1.95006 A6 2.08615 -0.00011 0.00036 0.00011 0.00048 2.08663 A7 1.80668 0.00069 0.00207 0.00117 0.00325 1.80994 A8 1.82001 0.00081 0.00038 0.00028 0.00067 1.82068 A9 1.93329 -0.00219 0.00001 -0.00020 -0.00020 1.93309 A10 1.80774 -0.00011 -0.00189 -0.00037 -0.00224 1.80550 A11 2.00561 0.00036 -0.00084 -0.00007 -0.00091 2.00471 A12 2.06403 0.00062 0.00052 -0.00056 -0.00006 2.06397 A13 1.82291 0.00090 -0.00022 0.00024 0.00002 1.82293 A14 1.81285 -0.00309 -0.00201 0.00060 -0.00144 1.81141 A15 1.89695 0.00069 0.00103 -0.00011 0.00089 1.89785 A16 1.81722 0.00056 0.00155 0.00014 0.00168 1.81889 A17 1.98102 -0.00015 -0.00169 -0.00021 -0.00191 1.97911 A18 2.10665 0.00090 0.00120 -0.00049 0.00069 2.10734 A19 2.13105 -0.00067 -0.00038 0.00054 0.00017 2.13122 A20 2.17990 -0.00404 -0.00247 -0.00003 -0.00250 2.17741 A21 2.14580 0.00015 0.00063 0.00088 0.00151 2.14731 A22 1.92093 -0.00011 -0.00032 0.00054 0.00021 1.92115 A23 1.97253 -0.00010 -0.00020 0.00044 0.00025 1.97277 A24 1.96980 -0.00010 0.00112 -0.00018 0.00094 1.97075 A25 2.00932 0.00076 0.00069 -0.00011 0.00058 2.00991 A26 1.83240 0.00046 -0.00003 0.00059 0.00056 1.83296 A27 1.82937 0.00000 -0.00061 0.00044 -0.00017 1.82920 A28 1.94147 -0.00013 -0.00034 -0.00011 -0.00020 1.94127 A29 2.04418 -0.00002 -0.00019 -0.00002 -0.00020 2.04398 A30 2.10892 0.00003 -0.00022 -0.00003 -0.00024 2.10868 A31 2.06235 0.00000 -0.00022 -0.00000 -0.00022 2.06213 A32 2.03314 -0.00015 0.00034 -0.00006 0.00030 2.03344 A33 2.13424 0.00005 -0.00037 0.00014 -0.00021 2.13403 A34 2.11358 0.00011 -0.00009 0.00001 -0.00008 2.11350 A35 2.09762 -0.00007 0.00038 -0.00018 0.00018 2.09780 A36 1.91180 -0.00017 0.00151 0.00071 0.00222 1.91402 A37 1.91657 0.00008 -0.00087 0.00110 0.00022 1.91680 A38 1.84505 0.00009 -0.00202 -0.00034 -0.00235 1.84269 A39 1.93346 -0.00000 0.00044 -0.00017 0.00027 1.93373 A40 1.94931 0.00005 0.00009 -0.00071 -0.00060 1.94871 A41 1.90560 -0.00004 0.00071 -0.00057 0.00014 1.90574 A42 1.89832 0.00003 -0.00015 -0.00042 -0.00061 1.89771 A43 1.86180 0.00011 -0.00062 -0.00010 -0.00061 1.86119 A44 1.93330 0.00005 0.00036 0.00053 0.00086 1.93416 A45 1.98755 -0.00008 0.00041 -0.00004 0.00034 1.98789 A46 1.86835 0.00005 -0.00019 0.00030 0.00013 1.86848 A47 1.91522 -0.00016 0.00020 -0.00025 -0.00008 1.91515 A48 1.92491 -0.00002 -0.00158 -0.00004 -0.00167 1.92325 A49 1.85329 0.00003 0.00004 0.00037 0.00052 1.85381 A50 1.87378 -0.00000 0.00110 -0.00034 0.00074 1.87452 A51 1.96205 0.00012 0.00105 -0.00039 0.00061 1.96266 A52 1.91992 -0.00007 -0.00003 0.00064 0.00063 1.92055 A53 1.92689 -0.00006 -0.00060 -0.00025 -0.00087 1.92602 A54 1.99654 -0.00010 -0.00016 0.00049 0.00028 1.99682 A55 1.90259 -0.00002 0.00013 0.00013 0.00024 1.90284 A56 1.95359 0.00009 0.00018 -0.00015 0.00004 1.95364 A57 1.77595 -0.00000 -0.00032 -0.00009 -0.00034 1.77561 A58 1.89935 -0.00002 0.00000 -0.00005 -0.00003 1.89932 A59 1.92788 0.00004 0.00012 -0.00035 -0.00025 1.92764 A60 1.89992 -0.00000 0.00016 -0.00007 0.00009 1.90001 A61 1.91578 -0.00005 -0.00033 0.00024 -0.00011 1.91567 A62 1.94184 0.00003 -0.00001 -0.00013 -0.00012 1.94171 A63 1.78937 -0.00000 -0.00003 0.00030 0.00034 1.78971 A64 1.95982 0.00001 -0.00013 -0.00010 -0.00028 1.95954 A65 1.95097 0.00001 0.00033 -0.00020 0.00012 1.95108 A66 2.06079 -0.00018 -0.00020 0.00002 -0.00017 2.06062 A67 2.15867 0.00022 0.00043 -0.00019 0.00026 2.15893 A68 2.06370 -0.00004 -0.00024 0.00016 -0.00009 2.06361 A69 2.03826 -0.00000 -0.00001 -0.00000 -0.00001 2.03825 A70 2.09496 -0.00006 0.00005 0.00001 0.00006 2.09503 A71 2.14981 0.00007 -0.00005 -0.00000 -0.00005 2.14975 A72 2.10595 -0.00005 0.00015 -0.00010 0.00004 2.10599 A73 2.02125 -0.00010 0.00001 -0.00008 -0.00006 2.02119 A74 2.15596 0.00015 -0.00016 0.00018 0.00002 2.15598 A75 2.03533 -0.00002 -0.00006 0.00009 0.00002 2.03535 A76 2.13657 -0.00002 0.00007 -0.00001 0.00005 2.13662 A77 2.11119 0.00003 -0.00001 -0.00008 -0.00008 2.11111 D1 -1.13042 0.00338 0.00378 0.00037 0.00415 -1.12627 D2 -3.06988 0.00252 0.00266 0.00043 0.00307 -3.06681 D3 0.95227 0.00150 0.00244 0.00029 0.00274 0.95501 D4 -1.12651 0.00374 -0.00365 -0.00044 -0.00409 -1.13060 D5 0.77550 0.00190 -0.00404 -0.00062 -0.00466 0.77084 D6 3.08663 0.00343 -0.00219 -0.00044 -0.00262 3.08401 D7 1.31621 -0.00260 -0.00216 0.00009 -0.00206 1.31415 D8 -0.56879 0.00185 -0.00049 0.00036 -0.00015 -0.56894 D9 -2.80264 0.00025 -0.00237 0.00023 -0.00214 -2.80478 D10 -2.72309 0.00010 0.00099 0.00234 0.00332 -2.71977 D11 -0.83680 0.00048 -0.00017 0.00244 0.00224 -0.83455 D12 1.40152 0.00043 0.00067 0.00181 0.00251 1.40403 D13 -1.96445 0.00129 0.02282 0.01026 0.03306 -1.93139 D14 2.42326 0.00023 0.02230 0.00968 0.03199 2.45526 D15 0.14591 -0.00075 0.02377 0.01077 0.03454 0.18045 D16 0.36890 -0.00118 0.00004 -0.00643 -0.00639 0.36251 D17 2.25441 -0.00020 0.00179 -0.00519 -0.00341 2.25101 D18 -1.78694 0.00064 -0.00063 -0.00602 -0.00664 -1.79357 D19 -2.54536 0.00020 0.00631 0.00048 0.00681 -2.53855 D20 1.83807 0.00038 0.00547 0.00004 0.00549 1.84356 D21 -0.42551 0.00086 0.00472 0.00032 0.00504 -0.42047 D22 -1.48283 0.00158 0.00446 0.00629 0.01074 -1.47209 D23 0.41372 -0.00127 0.00269 0.00707 0.00977 0.42350 D24 2.73707 0.00026 0.00427 0.00638 0.01065 2.74771 D25 -0.50340 0.00065 0.00408 0.00046 0.00450 -0.49890 D26 -2.40737 0.00056 0.00446 -0.00007 0.00440 -2.40296 D27 1.62651 -0.00048 0.00440 0.00050 0.00492 1.63143 D28 2.12181 -0.00021 -0.03637 -0.01088 -0.04723 2.07458 D29 -0.00518 -0.00015 -0.03731 -0.01184 -0.04915 -0.05433 D30 -2.05867 -0.00019 -0.03657 -0.01154 -0.04813 -2.10679 D31 0.77473 -0.00028 -0.00410 -0.00192 -0.00604 0.76869 D32 2.74923 -0.00035 -0.00450 -0.00167 -0.00615 2.74308 D33 -1.39595 -0.00025 -0.00415 -0.00211 -0.00626 -1.40221 D34 2.51895 -0.00001 0.00280 -0.00103 0.00181 2.52076 D35 0.57320 0.00001 0.00292 -0.00147 0.00142 0.57462 D36 -1.59550 0.00002 0.00274 -0.00129 0.00144 -1.59406 D37 -2.35414 0.00004 -0.00439 -0.00389 -0.00827 -2.36241 D38 -0.20332 0.00003 -0.00434 -0.00424 -0.00858 -0.21190 D39 1.88022 -0.00007 -0.00428 -0.00431 -0.00857 1.87166 D40 1.94916 0.00012 0.00422 0.00436 0.00859 1.95775 D41 -0.18102 -0.00004 0.00382 0.00462 0.00848 -0.17254 D42 -2.24231 0.00002 0.00396 0.00490 0.00885 -2.23346 D43 0.16498 0.00003 0.00072 0.00042 0.00114 0.16612 D44 -2.99508 -0.00004 0.00049 0.00044 0.00093 -2.99415 D45 2.91246 0.00005 -0.00102 0.00029 -0.00073 2.91173 D46 -0.24760 -0.00002 -0.00125 0.00031 -0.00094 -0.24854 D47 -3.00069 -0.00037 0.00203 -0.00013 0.00194 -2.99876 D48 1.20899 -0.00048 0.00265 0.00031 0.00292 1.21191 D49 -0.91099 -0.00027 0.00227 0.00044 0.00271 -0.90828 D50 0.07012 -0.00027 0.00066 0.00130 0.00201 0.07213 D51 -2.00338 -0.00038 0.00128 0.00174 0.00299 -2.00039 D52 2.15982 -0.00016 0.00091 0.00187 0.00278 2.16260 D53 -0.08541 0.00013 -0.00059 0.00063 0.00004 -0.08537 D54 3.06330 -0.00030 0.00035 0.00056 0.00092 3.06422 D55 3.12606 0.00003 0.00077 -0.00080 -0.00002 3.12604 D56 -0.00841 -0.00040 0.00172 -0.00086 0.00086 -0.00755 D57 -3.08348 0.00012 0.00098 -0.00127 -0.00028 -3.08376 D58 0.05116 0.00003 0.00071 -0.00103 -0.00031 0.05085 D59 -0.01588 0.00022 -0.00041 0.00023 -0.00019 -0.01606 D60 3.11877 0.00013 -0.00068 0.00047 -0.00022 3.11855 D61 -3.11167 -0.00014 -0.00075 0.00076 0.00002 -3.11165 D62 0.02237 0.00031 -0.00175 0.00084 -0.00091 0.02145 D63 3.10932 -0.00013 0.00031 -0.00019 0.00013 3.10944 D64 -0.01317 -0.00005 0.00055 -0.00021 0.00034 -0.01283 D65 0.92419 -0.00001 -0.00083 -0.00213 -0.00299 0.92120 D66 2.98881 0.00009 -0.00115 -0.00194 -0.00305 2.98576 D67 -1.13942 0.00005 -0.00120 -0.00207 -0.00327 -1.14270 D68 3.04103 -0.00003 -0.00065 -0.00039 -0.00107 3.03996 D69 -1.17754 0.00007 -0.00097 -0.00020 -0.00113 -1.17867 D70 0.97741 0.00003 -0.00102 -0.00034 -0.00135 0.97606 D71 -1.11380 -0.00004 0.00065 -0.00173 -0.00111 -1.11492 D72 0.95081 0.00006 0.00033 -0.00154 -0.00118 0.94964 D73 3.10576 0.00002 0.00028 -0.00167 -0.00140 3.10437 D74 2.54400 -0.00008 0.00291 0.00244 0.00535 2.54934 D75 0.49555 -0.00001 0.00303 0.00210 0.00514 0.50069 D76 -1.53993 -0.00005 0.00304 0.00256 0.00559 -1.53434 D77 -1.64498 -0.00002 0.00255 0.00182 0.00438 -1.64060 D78 2.58976 0.00005 0.00267 0.00149 0.00416 2.59393 D79 0.55428 0.00001 0.00268 0.00194 0.00462 0.55890 D80 0.44877 -0.00012 0.00273 0.00200 0.00472 0.45348 D81 -1.59968 -0.00005 0.00285 0.00166 0.00450 -1.59517 D82 2.64802 -0.00009 0.00286 0.00212 0.00496 2.65298 D83 -1.54378 0.00007 -0.00137 -0.00344 -0.00483 -1.54861 D84 0.48478 0.00001 -0.00170 -0.00305 -0.00475 0.48003 D85 2.58134 0.00003 -0.00138 -0.00315 -0.00455 2.57679 D86 2.63305 0.00001 -0.00007 -0.00341 -0.00348 2.62956 D87 -1.62158 -0.00005 -0.00040 -0.00301 -0.00340 -1.62498 D88 0.47497 -0.00004 -0.00008 -0.00312 -0.00320 0.47177 D89 0.48199 0.00006 -0.00034 -0.00377 -0.00410 0.47789 D90 2.51055 -0.00001 -0.00067 -0.00337 -0.00402 2.50653 D91 -1.67608 0.00001 -0.00035 -0.00348 -0.00382 -1.67990 D92 -0.67845 0.00011 -0.00043 0.00022 -0.00020 -0.67865 D93 -2.69556 0.00013 -0.00045 0.00004 -0.00043 -2.69600 D94 1.48494 0.00012 -0.00043 0.00009 -0.00036 1.48457 D95 1.43670 -0.00002 -0.00072 0.00079 0.00006 1.43675 D96 -0.58041 0.00001 -0.00074 0.00062 -0.00018 -0.58059 D97 -2.68310 -0.00001 -0.00072 0.00066 -0.00010 -2.68320 D98 -2.83185 -0.00002 -0.00082 0.00055 -0.00026 -2.83211 D99 1.43422 0.00001 -0.00084 0.00037 -0.00049 1.43373 D100 -0.66847 -0.00001 -0.00082 0.00041 -0.00042 -0.66888 D101 -3.13272 -0.00005 0.00100 -0.00044 0.00056 -3.13217 D102 0.02393 0.00002 0.00124 -0.00039 0.00086 0.02479 D103 -0.01082 -0.00013 0.00076 -0.00042 0.00033 -0.01049 D104 -3.13735 -0.00005 0.00100 -0.00037 0.00063 -3.13672 D105 0.02471 0.00004 -0.00078 0.00039 -0.00039 0.02432 D106 -3.13171 -0.00004 -0.00102 0.00034 -0.00068 -3.13240 D107 -3.10938 0.00013 -0.00048 0.00013 -0.00035 -3.10973 D108 0.01738 0.00006 -0.00073 0.00008 -0.00065 0.01674 Item Value Threshold Converged? Maximum Force 0.004565 0.002500 NO RMS Force 0.000821 0.001667 YES Maximum Displacement 0.127800 0.010000 NO RMS Displacement 0.035503 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875701 0.000000 3 P 2.908223 4.074664 0.000000 4 O 1.645094 1.641102 3.335351 0.000000 5 O 1.627711 3.283837 1.654578 2.551287 0.000000 6 O 4.071059 1.583163 5.343766 2.535833 4.738498 7 O 1.568458 4.105032 3.214862 2.531554 2.567822 8 O 3.142867 1.584155 4.980123 2.547268 3.739953 9 O 4.054191 5.429197 1.591529 4.804940 2.566018 10 O 3.740072 3.689393 1.576787 3.558028 2.543088 11 O 9.285910 7.155899 9.795368 7.656032 9.877874 12 O 7.604812 5.906040 7.653689 6.057584 8.024398 13 O 5.997159 4.233022 7.171591 4.431825 6.895924 14 O 1.478410 3.296235 4.145550 2.571208 2.572363 15 O 3.537249 1.492318 3.579581 2.579965 3.217972 16 O 3.113589 4.613106 1.485465 3.454908 2.554092 17 O 9.999081 8.042051 11.188309 8.460099 10.935487 18 N 10.534939 8.775706 12.589776 9.335951 11.741534 19 N 7.922729 5.992616 9.395168 6.432626 8.938384 20 N 10.028644 8.124270 11.706994 8.627893 11.132149 21 C 5.218860 2.669454 5.893496 3.610611 5.644607 22 C 7.403906 5.519868 8.511099 5.835873 8.286454 23 C 5.702962 3.696115 6.332757 4.068200 6.284113 24 C 8.020186 5.807661 8.692563 6.383088 8.642777 25 C 7.149479 5.043243 7.427215 5.523694 7.580979 26 C 9.339492 7.396852 10.784063 7.854154 10.360808 27 C 9.534604 7.710351 11.449613 8.244370 10.702176 28 C 7.293358 5.436795 9.087216 5.922449 8.406113 29 C 8.167898 6.395154 10.172832 6.925912 9.347504 30 H 2.132059 4.368323 2.641503 2.829038 2.555999 31 H 2.577344 2.174295 4.782231 2.510723 3.333813 32 H 4.565245 5.553401 2.164141 5.207493 2.960526 33 H 3.489649 2.790583 2.202780 2.990987 2.568540 34 H 9.743848 7.659644 10.480374 8.131017 10.459369 35 H 8.531893 6.765677 8.630437 6.969683 8.988625 36 H 11.450988 9.682724 13.456767 10.221525 12.659540 37 H 10.424573 8.806790 12.638791 9.342443 11.677158 38 H 5.240020 2.704166 5.384993 3.722498 5.343558 39 H 6.049971 3.333047 6.850127 4.488147 6.494572 40 H 7.895654 6.297887 8.960367 6.382750 8.829643 41 H 5.171190 3.631318 5.591829 3.609927 5.709817 42 H 8.176532 5.714886 8.923369 6.545849 8.755262 43 H 7.428966 5.128863 7.411434 5.825977 7.647628 44 H 6.219571 4.402205 8.057947 4.860124 7.333208 45 H 7.958574 6.327468 10.159370 6.868731 9.179982 6 7 8 9 10 6 O 0.000000 7 O 5.004625 0.000000 8 O 2.486449 4.570210 0.000000 9 O 6.807510 4.301066 6.118615 0.000000 10 O 4.855897 4.392702 4.802589 2.500336 0.000000 11 O 5.715157 9.607889 8.153087 11.299300 9.015886 12 O 4.805768 7.727571 7.241665 9.126296 6.960503 13 O 2.786383 6.325192 5.120135 8.751096 6.775762 14 O 4.458890 2.633120 2.793699 5.032468 4.874040 15 O 2.592293 4.751728 2.641014 4.776740 2.686793 16 O 5.605239 2.690137 5.646800 2.572356 2.662225 17 O 6.467153 10.287655 8.648814 12.757972 10.640893 18 N 7.411639 11.084406 8.540533 14.077211 12.261111 19 N 4.429914 8.338159 6.452961 10.957761 8.951198 20 N 6.593084 10.456834 8.309661 13.257489 11.272236 21 C 1.453113 6.023800 3.780156 7.356574 5.106952 22 C 3.993796 7.709242 6.325661 10.085031 8.020606 23 C 2.433764 6.136357 4.902756 7.876392 5.711048 24 C 4.335662 8.452624 6.757742 10.210882 7.940656 25 C 3.803376 7.541884 6.262606 8.913994 6.618796 26 C 5.825505 9.711737 7.820038 12.350103 10.303001 27 C 6.273216 10.051518 7.656979 12.965100 11.090834 28 C 3.967440 7.829346 5.595875 10.614650 8.741887 29 C 5.031929 8.751398 6.263849 11.664196 9.869604 30 H 5.269534 1.002904 5.100684 3.744660 3.895485 31 H 3.233761 4.017900 0.993333 5.823547 4.908847 32 H 6.973482 5.059526 6.185121 0.972335 2.489863 33 H 3.946884 4.392014 3.958090 3.321609 1.007552 34 H 6.147559 10.042008 8.531687 12.013165 9.775854 35 H 5.566533 8.643905 8.038107 10.097975 7.915246 36 H 8.275382 11.947578 9.510343 14.963325 13.108677 37 H 7.551929 11.003457 8.400510 14.088538 12.387611 38 H 2.093839 6.097274 3.994609 6.762370 4.376015 39 H 2.039664 6.956009 4.103992 8.264401 5.992506 40 H 4.843772 7.995571 7.163109 10.544583 8.570377 41 H 2.731617 5.405391 5.002631 7.149103 5.104429 42 H 4.234657 8.795290 6.502788 10.403736 8.077573 43 H 4.049832 7.959788 6.373084 8.810933 6.400500 44 H 2.988015 6.807398 4.573276 9.573424 7.762694 45 H 5.139433 8.620679 5.932976 11.594325 9.934369 11 12 13 14 15 11 O 0.000000 12 O 2.627269 0.000000 13 O 3.568263 3.055380 0.000000 14 O 9.963526 8.577852 6.561373 0.000000 15 O 7.472498 6.037283 5.068619 4.170262 0.000000 16 O 9.562485 7.264653 6.915523 4.533973 4.424777 17 O 2.690970 4.780899 4.064764 10.383093 8.773005 18 N 6.825413 8.478356 6.194167 10.266646 9.889299 19 N 3.339696 4.450971 2.350384 8.181670 6.910944 20 N 4.671753 6.504845 4.728380 10.085103 9.090516 21 C 4.565762 3.694774 2.432027 5.801615 3.014631 22 C 2.482489 2.994427 1.410114 7.921205 6.264455 23 C 3.607208 2.395541 1.441233 6.463301 4.144152 24 C 1.401894 2.414781 2.375219 8.631009 6.210347 25 C 2.397457 1.409954 2.379934 7.959234 5.211584 26 C 3.393736 5.164402 3.659114 9.576941 8.266299 27 C 5.582669 7.128448 4.863678 9.411052 8.790567 28 C 4.584502 5.370475 2.668222 7.333985 6.533374 29 C 5.600931 6.678251 4.025516 7.995600 7.549692 30 H 9.559749 7.480444 6.481244 3.436233 4.750979 31 H 8.921009 7.883173 5.709866 1.886902 3.205164 32 H 11.495755 9.402761 9.076879 5.411997 4.701265 33 H 8.327314 6.453923 6.036730 4.503697 1.683803 34 H 0.987800 3.429631 3.815486 10.330258 8.120162 35 H 2.005888 0.977595 3.550318 9.461237 6.920990 36 H 7.069740 8.913385 6.848110 11.225757 10.767081 37 H 7.635789 9.114437 6.614673 10.022145 9.989641 38 H 5.068766 3.889642 3.380730 5.954062 2.470086 39 H 4.343265 4.121570 2.744191 6.443548 3.677371 40 H 2.563406 2.979590 2.070466 8.492738 7.052931 41 H 4.323415 2.453426 2.053669 6.126616 4.013317 42 H 2.081814 3.347992 2.853516 8.651810 6.084158 43 H 2.891610 2.080204 3.298085 8.246816 5.006754 44 H 4.916023 5.180817 2.219593 6.271603 5.570410 45 H 6.586548 7.482556 4.654958 7.595812 7.559573 16 17 18 19 20 16 O 0.000000 17 O 10.899293 0.000000 18 N 12.541635 4.573926 0.000000 19 N 9.211121 2.286843 4.057172 0.000000 20 N 11.539011 2.288133 2.286503 2.386584 0.000000 21 C 6.110805 5.783469 7.492267 4.084387 6.316441 22 C 8.237238 2.681614 5.533779 1.481327 3.711920 23 C 6.194928 4.936758 7.371592 3.500200 5.861680 24 C 8.551980 2.972166 6.339720 2.540886 4.412328 25 C 7.278585 4.423258 7.647352 3.696825 5.833643 26 C 10.565094 1.239266 3.542096 1.425395 1.355119 27 C 11.363192 3.475678 1.358767 2.698722 1.325952 28 C 9.005089 3.528042 3.624238 1.359957 2.769035 29 C 10.141326 4.027872 2.417162 2.364590 2.425791 30 H 1.784161 10.469608 11.644395 8.634975 10.844972 31 H 5.412429 9.328086 9.057921 7.095157 8.926903 32 H 3.386621 13.030925 14.311645 11.232671 13.516047 33 H 3.200788 9.870364 11.355797 8.127855 10.414494 34 H 10.213361 1.778013 6.130710 2.987021 3.902453 35 H 8.228433 4.300670 8.354982 4.450265 6.249957 36 H 13.362270 4.630611 1.010470 4.597969 2.439425 37 H 12.627228 5.473863 1.008075 4.666176 3.203214 38 H 5.742779 6.636864 8.526109 5.103220 7.317462 39 H 7.158273 5.382451 6.850999 3.733969 5.751464 40 H 8.513995 2.550379 5.884008 2.084847 3.918838 41 H 5.285249 5.724895 8.224154 4.343316 6.722561 42 H 8.955617 3.224820 5.974330 2.608427 4.249865 43 H 7.434395 5.149801 8.268542 4.496100 6.521926 44 H 8.013637 4.360288 4.558398 2.074348 3.848694 45 H 10.204819 5.111045 2.705181 3.350789 3.404797 21 22 23 24 25 21 C 0.000000 22 C 3.366079 0.000000 23 C 1.523656 2.353126 0.000000 24 C 3.237042 1.549765 2.398554 0.000000 25 C 2.541431 2.397357 1.533741 1.540850 0.000000 26 C 5.366807 2.472016 4.721948 3.146720 4.567189 27 C 6.263384 4.176001 6.045957 5.029297 6.312646 28 C 4.043972 2.488984 3.849484 3.567316 4.467983 29 C 5.241011 3.736793 5.192754 4.725624 5.761116 30 H 6.096215 7.849756 6.120649 8.472532 7.421324 31 H 4.599038 6.974099 5.575872 7.533054 7.006492 32 H 7.459772 10.382888 8.122683 10.397240 9.099030 33 H 4.220080 7.273102 4.984214 7.187172 5.945957 34 H 5.138297 2.499713 4.187533 1.912810 3.203156 35 H 4.411375 3.083749 3.142935 2.334667 1.910000 36 H 8.256846 6.034015 8.031926 6.773813 8.166012 37 H 7.812154 6.136433 7.804793 7.027656 8.242161 38 H 1.093222 4.268705 2.167802 3.870520 2.860795 39 H 1.093324 3.311697 2.178580 3.008630 2.771207 40 H 4.261455 1.095556 3.009544 2.179073 2.898543 41 H 2.158982 3.114540 1.094147 3.294913 2.171828 42 H 3.136169 2.172158 2.826265 1.102011 2.185166 43 H 2.623285 3.355900 2.201458 2.201728 1.101530 44 H 3.318866 2.637387 3.292433 3.704745 4.239004 45 H 5.601886 4.618293 5.761952 5.611159 6.510149 26 27 28 29 30 26 C 0.000000 27 C 2.324201 0.000000 28 C 2.425593 2.376716 0.000000 29 C 2.790927 1.431507 1.361371 0.000000 30 H 9.998824 10.545134 8.264519 9.284778 0.000000 31 H 8.472364 8.218979 6.183940 6.797780 4.666573 32 H 12.619413 13.213158 10.879622 11.911966 4.576870 33 H 9.483455 10.202846 7.876080 8.978192 4.075412 34 H 2.673508 4.942942 4.314297 5.172039 10.066574 35 H 4.897761 7.033184 5.547421 6.779157 8.416599 36 H 3.792373 2.029459 4.402582 3.313632 12.481702 37 H 4.373432 2.065418 3.969866 2.631099 11.634830 38 H 6.328849 7.306915 5.126391 6.306249 6.034261 39 H 4.905850 5.677026 3.664597 4.734333 7.101582 40 H 2.651126 4.562109 3.187113 4.317260 8.089744 41 H 5.565258 6.897750 4.650480 5.998047 5.272923 42 H 3.180086 4.736705 3.406854 4.420129 8.879761 43 H 5.311990 6.974922 5.182398 6.417130 7.786814 44 H 3.377732 3.394692 1.082475 2.157090 7.258403 45 H 3.873921 2.210232 2.131610 1.083198 9.247046 31 32 33 34 35 31 H 0.000000 32 H 5.967438 0.000000 33 H 4.204673 3.270442 0.000000 34 H 9.277650 12.238283 9.060036 0.000000 35 H 8.708951 10.364099 7.397199 2.792466 0.000000 36 H 10.038486 15.207481 12.211378 6.281217 8.687717 37 H 8.843760 14.325550 11.480374 6.993087 9.073249 38 H 4.808313 6.776083 3.506605 5.775057 4.666230 39 H 5.015299 8.295705 5.057671 4.830863 4.655066 40 H 7.732127 10.915715 7.905462 2.432041 2.904155 41 H 5.537287 7.481895 4.513785 4.937749 3.363746 42 H 7.354409 10.505916 7.243186 2.431250 3.314467 43 H 7.184734 8.885186 5.719737 3.792650 2.496398 44 H 5.140709 9.845037 6.901602 4.844381 5.544912 45 H 6.385700 11.829318 9.034121 6.214551 7.673461 36 37 38 39 40 36 H 0.000000 37 H 1.731603 0.000000 38 H 9.280867 8.851782 0.000000 39 H 7.605420 7.198183 1.782214 0.000000 40 H 6.263052 6.529662 5.096322 4.344208 0.000000 41 H 8.888106 8.617177 2.480499 3.078313 3.494718 42 H 6.452343 6.639925 3.770562 2.548047 3.037672 43 H 8.796570 8.860432 2.575261 2.730021 3.947919 44 H 5.399728 4.755358 4.405617 3.119192 3.422023 45 H 3.700957 2.501923 6.643178 5.114564 5.240174 41 42 43 44 45 41 H 0.000000 42 H 3.868619 0.000000 43 H 2.785027 2.430218 0.000000 44 H 3.994644 3.588912 4.922730 0.000000 45 H 6.510623 5.244374 7.115729 2.516667 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.637926 -1.533548 0.804409 2 15 0 -1.636302 -0.704961 -1.086781 3 15 0 -5.187347 0.845421 0.173887 4 8 0 -2.255291 -0.723171 0.433001 5 8 0 -4.757294 -0.734190 -0.065928 6 8 0 -0.097313 -0.409822 -0.861368 7 8 0 -3.891524 -1.177086 2.310624 8 8 0 -1.658102 -2.223670 -1.536882 9 8 0 -6.742939 0.888424 -0.159653 10 8 0 -4.511846 1.605831 -1.030992 11 8 0 4.330788 3.134923 -0.161561 12 8 0 1.906597 3.670311 0.698206 13 8 0 1.960238 0.615439 0.713196 14 8 0 -3.537961 -2.951309 0.397394 15 8 0 -2.348871 0.293941 -1.936165 16 8 0 -4.874596 1.217309 1.577629 17 8 0 5.985630 1.176971 0.656512 18 7 0 6.708194 -3.263054 -0.171060 19 7 0 4.152113 -0.158208 0.364686 20 7 0 6.365115 -1.047568 0.278396 21 6 0 0.533274 0.842456 -1.243074 22 6 0 3.308349 1.024623 0.653307 23 6 0 1.106167 1.525567 -0.007485 24 6 0 3.388397 2.131844 -0.428094 25 6 0 1.974342 2.740050 -0.359146 26 6 0 5.562519 0.031430 0.445578 27 6 0 5.838453 -2.237169 0.022221 28 6 0 3.621518 -1.385770 0.117611 29 6 0 4.428653 -2.464526 -0.077705 30 1 0 -4.241956 -0.240626 2.388447 31 1 0 -2.297272 -2.775051 -1.013288 32 1 0 -6.923783 0.992773 -1.109306 33 1 0 -3.670687 1.181294 -1.387897 34 1 0 5.135778 2.653932 0.148903 35 1 0 2.799975 4.064903 0.741397 36 1 0 7.681196 -3.087330 0.037358 37 1 0 6.387332 -4.218700 -0.173280 38 1 0 -0.195372 1.487905 -1.740675 39 1 0 1.317988 0.571201 -1.954413 40 1 0 3.636748 1.425820 1.618418 41 1 0 0.296867 1.819056 0.667833 42 1 0 3.556691 1.659098 -1.409225 43 1 0 1.680258 3.200589 -1.315591 44 1 0 2.540431 -1.436230 0.096248 45 1 0 4.011319 -3.442749 -0.283204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720456 0.0602761 0.0534829 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3763.4374114839 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31318641 A.U. after 11 cycles Convg = 0.5475D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004182658 RMS 0.000747983 Step number 68 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00080 0.00298 0.00445 0.00517 0.00758 Eigenvalues --- 0.00966 0.01023 0.01234 0.01430 0.01759 Eigenvalues --- 0.02192 0.02333 0.02531 0.02607 0.02644 Eigenvalues --- 0.02855 0.02909 0.03029 0.03236 0.03420 Eigenvalues --- 0.03734 0.03775 0.04181 0.04468 0.04848 Eigenvalues --- 0.05182 0.05324 0.05556 0.05894 0.05929 Eigenvalues --- 0.05972 0.06208 0.06381 0.06766 0.07336 Eigenvalues --- 0.07483 0.07828 0.09138 0.11982 0.12069 Eigenvalues --- 0.12559 0.13940 0.14051 0.14408 0.14562 Eigenvalues --- 0.15216 0.15664 0.15864 0.15916 0.15994 Eigenvalues --- 0.15999 0.16050 0.16188 0.16421 0.16711 Eigenvalues --- 0.17022 0.17318 0.17692 0.18577 0.18766 Eigenvalues --- 0.18977 0.19385 0.19709 0.20193 0.20675 Eigenvalues --- 0.22038 0.22533 0.22831 0.23052 0.23519 Eigenvalues --- 0.24526 0.24660 0.24915 0.25012 0.25139 Eigenvalues --- 0.26260 0.27366 0.29062 0.29901 0.30106 Eigenvalues --- 0.31965 0.33745 0.33976 0.34236 0.34325 Eigenvalues --- 0.34367 0.34584 0.36340 0.38209 0.38884 Eigenvalues --- 0.39433 0.42645 0.44176 0.45038 0.47795 Eigenvalues --- 0.48509 0.49253 0.50015 0.51500 0.52467 Eigenvalues --- 0.53054 0.54168 0.55875 0.57033 0.60456 Eigenvalues --- 0.61066 0.61708 0.63693 0.67624 0.71727 Eigenvalues --- 0.73747 0.76598 0.77173 0.78066 0.80534 Eigenvalues --- 0.84000 0.88886 0.91572 0.92709 0.96599 Eigenvalues --- 0.97253 0.99217 0.99922 1.00572 1.03091 Eigenvalues --- 1.11236 1.18447 2.37682 5.884451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.702 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.43250 -0.47777 -1.95473 Cosine: 0.880 > 0.840 Length: 1.078 GDIIS step was calculated using 3 of the last 22 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.15101945 RMS(Int)= 0.00494095 Iteration 2 RMS(Cart)= 0.03611008 RMS(Int)= 0.00013268 Iteration 3 RMS(Cart)= 0.00040287 RMS(Int)= 0.00005448 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005448 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10878 -0.00205 0.01554 -0.00219 0.01335 3.12212 R2 3.07593 -0.00100 0.00064 0.00062 0.00126 3.07719 R3 2.96396 0.00086 -0.00634 0.00184 -0.00450 2.95945 R4 2.79379 -0.00007 -0.00079 -0.00009 -0.00088 2.79291 R5 3.10123 -0.00083 -0.01094 0.00154 -0.00940 3.09183 R6 2.99175 0.00005 -0.00149 0.00025 -0.00124 2.99050 R7 2.99362 -0.00014 0.00077 -0.00084 -0.00007 2.99355 R8 2.82007 0.00051 0.00208 0.00000 0.00209 2.82216 R9 3.12670 -0.00158 0.01075 -0.00060 0.01015 3.13685 R10 3.00755 0.00069 -0.00133 0.00126 -0.00007 3.00749 R11 2.97970 0.00187 -0.00528 0.00001 -0.00527 2.97443 R12 2.80712 -0.00009 0.00039 0.00036 0.00075 2.80787 R13 2.74599 -0.00008 -0.00334 0.00030 -0.00305 2.74294 R14 1.89521 -0.00025 0.00428 -0.00005 0.00423 1.89944 R15 1.87713 -0.00025 -0.00096 -0.00072 -0.00168 1.87545 R16 1.83745 0.00000 -0.00002 0.00010 0.00008 1.83753 R17 1.90400 0.00023 0.00617 0.00131 0.00747 1.91147 R18 2.64920 0.00017 0.00052 -0.00020 0.00032 2.64951 R19 1.86667 -0.00023 0.00071 0.00019 0.00090 1.86757 R20 2.66443 -0.00011 0.00093 -0.00015 0.00079 2.66522 R21 1.84739 -0.00004 0.00044 -0.00009 0.00036 1.84775 R22 2.66473 0.00010 -0.00010 0.00025 0.00013 2.66486 R23 2.72354 0.00002 0.00141 -0.00019 0.00118 2.72471 R24 2.34187 -0.00034 -0.00024 0.00055 0.00031 2.34219 R25 2.56770 0.00001 -0.00014 0.00013 -0.00001 2.56769 R26 1.90951 -0.00000 -0.00002 0.00009 0.00007 1.90959 R27 1.90499 -0.00000 0.00003 0.00007 0.00010 1.90508 R28 2.79930 -0.00006 -0.00284 0.00023 -0.00262 2.79669 R29 2.69361 -0.00012 0.00163 -0.00068 0.00095 2.69456 R30 2.56995 -0.00012 0.00026 -0.00032 -0.00006 2.56989 R31 2.56080 0.00011 -0.00099 0.00003 -0.00096 2.55984 R32 2.50569 -0.00003 0.00014 0.00005 0.00019 2.50588 R33 2.87929 -0.00000 0.00126 0.00018 0.00144 2.88073 R34 2.06589 0.00001 0.00028 0.00009 0.00037 2.06626 R35 2.06608 0.00003 -0.00045 -0.00023 -0.00068 2.06541 R36 2.92863 -0.00019 -0.00202 0.00001 -0.00199 2.92664 R37 2.07030 -0.00003 0.00032 -0.00013 0.00019 2.07049 R38 2.89835 0.00001 0.00040 0.00004 0.00044 2.89879 R39 2.06764 0.00001 0.00064 -0.00009 0.00055 2.06819 R40 2.91179 0.00002 -0.00047 0.00009 -0.00033 2.91145 R41 2.08250 0.00000 0.00030 0.00019 0.00048 2.08298 R42 2.08159 0.00002 -0.00005 0.00004 -0.00001 2.08158 R43 2.70516 0.00001 -0.00020 0.00011 -0.00009 2.70507 R44 2.57262 -0.00001 0.00002 0.00013 0.00014 2.57276 R45 2.04558 0.00004 -0.00034 0.00030 -0.00004 2.04554 R46 2.04695 0.00002 -0.00005 -0.00001 -0.00006 2.04688 A1 1.78784 -0.00418 -0.00599 -0.00062 -0.00660 1.78124 A2 1.81393 -0.00062 -0.00488 0.00108 -0.00378 1.81015 A3 1.93201 0.00239 -0.00080 -0.00064 -0.00145 1.93057 A4 1.86573 0.00219 0.00707 -0.00007 0.00697 1.87270 A5 1.95006 -0.00038 -0.00044 0.00056 0.00007 1.95014 A6 2.08663 -0.00010 0.00339 -0.00033 0.00304 2.08966 A7 1.80994 0.00049 0.01063 0.00145 0.01209 1.82203 A8 1.82068 0.00080 0.00429 0.00019 0.00450 1.82519 A9 1.93309 -0.00197 0.00188 0.00010 0.00199 1.93508 A10 1.80550 -0.00009 -0.00866 0.00033 -0.00839 1.79711 A11 2.00471 0.00038 -0.00520 0.00008 -0.00520 1.99951 A12 2.06397 0.00054 -0.00093 -0.00175 -0.00276 2.06121 A13 1.82293 0.00076 -0.00039 -0.00008 -0.00047 1.82246 A14 1.81141 -0.00267 -0.00716 0.00101 -0.00614 1.80527 A15 1.89785 0.00058 0.00249 -0.00052 0.00197 1.89982 A16 1.81889 0.00048 0.00480 0.00015 0.00495 1.82384 A17 1.97911 -0.00003 -0.00817 0.00138 -0.00680 1.97231 A18 2.10734 0.00070 0.00749 -0.00176 0.00573 2.11307 A19 2.13122 -0.00080 0.00410 -0.00590 -0.00180 2.12942 A20 2.17741 -0.00346 -0.01354 0.00028 -0.01326 2.16415 A21 2.14731 -0.00013 0.00477 -0.00223 0.00254 2.14985 A22 1.92115 -0.00012 -0.00115 -0.00130 -0.00245 1.91870 A23 1.97277 -0.00006 0.00262 -0.00085 0.00177 1.97454 A24 1.97075 -0.00015 0.00452 -0.00160 0.00292 1.97367 A25 2.00991 0.00062 0.00387 -0.00100 0.00287 2.01277 A26 1.83296 0.00047 0.00191 0.00089 0.00280 1.83576 A27 1.82920 0.00001 -0.00127 0.00057 -0.00070 1.82850 A28 1.94127 -0.00011 -0.00058 -0.00023 -0.00136 1.93991 A29 2.04398 -0.00002 -0.00062 0.00021 -0.00042 2.04355 A30 2.10868 0.00003 -0.00068 0.00002 -0.00067 2.10801 A31 2.06213 0.00001 -0.00066 0.00009 -0.00058 2.06156 A32 2.03344 -0.00021 0.00106 -0.00116 -0.00010 2.03334 A33 2.13403 0.00010 -0.00064 0.00116 0.00052 2.13455 A34 2.11350 0.00012 -0.00040 0.00029 -0.00011 2.11339 A35 2.09780 -0.00010 0.00078 -0.00038 0.00041 2.09821 A36 1.91402 -0.00010 0.00821 0.00250 0.01070 1.92471 A37 1.91680 0.00002 -0.00064 -0.00014 -0.00082 1.91597 A38 1.84269 0.00003 -0.00858 -0.00250 -0.01106 1.83163 A39 1.93373 -0.00001 0.00214 -0.00154 0.00058 1.93431 A40 1.94871 0.00010 -0.00311 0.00198 -0.00110 1.94760 A41 1.90574 -0.00004 0.00152 -0.00035 0.00116 1.90690 A42 1.89771 0.00005 -0.00263 0.00064 -0.00189 1.89582 A43 1.86119 0.00011 -0.00318 0.00059 -0.00282 1.85837 A44 1.93416 0.00003 0.00448 -0.00081 0.00373 1.93789 A45 1.98789 -0.00008 0.00198 -0.00090 0.00116 1.98905 A46 1.86848 0.00005 0.00023 0.00012 0.00031 1.86879 A47 1.91515 -0.00016 -0.00066 0.00032 -0.00031 1.91484 A48 1.92325 0.00005 -0.00804 0.00196 -0.00600 1.91724 A49 1.85381 0.00002 0.00284 -0.00039 0.00224 1.85605 A50 1.87452 -0.00003 0.00399 -0.00112 0.00293 1.87746 A51 1.96266 0.00007 0.00265 -0.00154 0.00122 1.96388 A52 1.92055 -0.00008 0.00260 -0.00020 0.00236 1.92291 A53 1.92602 -0.00002 -0.00409 0.00131 -0.00276 1.92327 A54 1.99682 -0.00009 0.00088 0.00015 0.00112 1.99794 A55 1.90284 -0.00002 0.00126 0.00024 0.00156 1.90440 A56 1.95364 0.00008 -0.00035 0.00052 0.00013 1.95377 A57 1.77561 -0.00002 -0.00136 -0.00002 -0.00156 1.77405 A58 1.89932 -0.00002 0.00009 -0.00094 -0.00083 1.89849 A59 1.92764 0.00005 -0.00064 0.00000 -0.00060 1.92704 A60 1.90001 -0.00002 -0.00005 0.00060 0.00058 1.90059 A61 1.91567 -0.00005 -0.00038 -0.00017 -0.00053 1.91515 A62 1.94171 0.00004 -0.00075 -0.00015 -0.00093 1.94078 A63 1.78971 0.00001 0.00181 -0.00050 0.00115 1.79087 A64 1.95954 0.00002 -0.00141 0.00054 -0.00079 1.95874 A65 1.95108 0.00001 0.00094 -0.00033 0.00067 1.95176 A66 2.06062 -0.00019 -0.00075 -0.00039 -0.00114 2.05948 A67 2.15893 0.00021 0.00105 0.00019 0.00123 2.16016 A68 2.06361 -0.00002 -0.00034 0.00019 -0.00015 2.06346 A69 2.03825 -0.00001 -0.00003 -0.00004 -0.00007 2.03817 A70 2.09503 -0.00007 0.00032 -0.00009 0.00024 2.09526 A71 2.14975 0.00007 -0.00031 0.00014 -0.00017 2.14958 A72 2.10599 -0.00005 0.00015 -0.00018 -0.00003 2.10596 A73 2.02119 -0.00010 0.00013 0.00006 0.00019 2.02138 A74 2.15598 0.00015 -0.00027 0.00011 -0.00017 2.15581 A75 2.03535 -0.00002 0.00018 -0.00011 0.00007 2.03543 A76 2.13662 -0.00002 0.00029 -0.00024 0.00005 2.13667 A77 2.11111 0.00004 -0.00049 0.00034 -0.00015 2.11095 D1 -1.12627 0.00301 0.01689 0.01204 0.02894 -1.09733 D2 -3.06681 0.00231 0.01298 0.01198 0.02495 -3.04186 D3 0.95501 0.00135 0.01266 0.01205 0.02471 0.97972 D4 -1.13060 0.00337 -0.00127 -0.00393 -0.00518 -1.13578 D5 0.77084 0.00177 -0.00660 -0.00302 -0.00964 0.76120 D6 3.08401 0.00314 0.00332 -0.00308 0.00024 3.08425 D7 1.31415 -0.00238 -0.00905 -0.00335 -0.01241 1.30174 D8 -0.56894 0.00170 -0.00303 -0.00307 -0.00608 -0.57502 D9 -2.80478 0.00021 -0.01195 -0.00352 -0.01549 -2.82027 D10 -2.71977 0.00005 0.01411 -0.00643 0.00768 -2.71209 D11 -0.83455 0.00040 0.00983 -0.00551 0.00435 -0.83021 D12 1.40403 0.00037 0.01278 -0.00748 0.00528 1.40931 D13 -1.93139 0.00120 0.09561 0.04371 0.13930 -1.79209 D14 2.45526 0.00020 0.09030 0.04292 0.13329 2.58854 D15 0.18045 -0.00070 0.10232 0.04488 0.14715 0.32760 D16 0.36251 -0.00103 -0.01900 -0.01300 -0.03199 0.33052 D17 2.25101 -0.00026 -0.00901 -0.01125 -0.02030 2.23070 D18 -1.79357 0.00056 -0.02434 -0.01213 -0.03645 -1.83002 D19 -2.53855 0.00002 0.02606 0.00906 0.03512 -2.50343 D20 1.84356 0.00018 0.02352 0.00856 0.03208 1.87564 D21 -0.42047 0.00070 0.01754 0.01036 0.02790 -0.39257 D22 -1.47209 0.00138 0.05770 -0.00406 0.05365 -1.41844 D23 0.42350 -0.00110 0.05146 -0.00294 0.04854 0.47203 D24 2.74771 0.00021 0.05923 -0.00410 0.05511 2.80282 D25 -0.49890 0.00047 -0.01989 0.00180 -0.01809 -0.51698 D26 -2.40296 0.00041 -0.01861 0.00149 -0.01710 -2.42007 D27 1.63143 -0.00058 -0.01770 0.00080 -0.01692 1.61451 D28 2.07458 -0.00026 -0.15799 -0.06147 -0.21943 1.85515 D29 -0.05433 -0.00020 -0.16554 -0.06109 -0.22662 -0.28095 D30 -2.10679 -0.00018 -0.16225 -0.05923 -0.22151 -2.32830 D31 0.76869 -0.00027 -0.03163 0.00244 -0.02912 0.73957 D32 2.74308 -0.00035 -0.03200 0.00266 -0.02941 2.71367 D33 -1.40221 -0.00024 -0.03217 0.00317 -0.02899 -1.43120 D34 2.52076 -0.00002 0.00648 0.00016 0.00655 2.52732 D35 0.57462 0.00001 0.00457 0.00052 0.00516 0.57979 D36 -1.59406 0.00001 0.00415 0.00117 0.00532 -1.58874 D37 -2.36241 0.00004 -0.04266 0.00648 -0.03617 -2.39858 D38 -0.21190 0.00004 -0.04372 0.00611 -0.03755 -0.24945 D39 1.87166 -0.00006 -0.04394 0.00641 -0.03756 1.83410 D40 1.95775 0.00007 0.04414 -0.00776 0.03637 1.99412 D41 -0.17254 -0.00005 0.04379 -0.00678 0.03696 -0.13558 D42 -2.23346 -0.00002 0.04510 -0.00755 0.03755 -2.19591 D43 0.16612 0.00003 0.00378 -0.00019 0.00359 0.16971 D44 -2.99415 -0.00005 0.00270 0.00067 0.00337 -2.99078 D45 2.91173 0.00006 -0.00180 0.00069 -0.00111 2.91062 D46 -0.24854 -0.00002 -0.00288 0.00154 -0.00134 -0.24988 D47 -2.99876 -0.00037 0.01296 0.00594 0.01881 -2.97994 D48 1.21191 -0.00049 0.01755 0.00532 0.02294 1.23485 D49 -0.90828 -0.00028 0.01698 0.00540 0.02238 -0.88590 D50 0.07213 -0.00026 0.01326 0.01070 0.02388 0.09601 D51 -2.00039 -0.00038 0.01785 0.01008 0.02801 -1.97238 D52 2.16260 -0.00017 0.01728 0.01016 0.02745 2.19005 D53 -0.08537 0.00013 -0.00126 -0.00109 -0.00234 -0.08771 D54 3.06422 -0.00034 0.00318 0.00046 0.00364 3.06787 D55 3.12604 0.00003 -0.00155 -0.00583 -0.00737 3.11867 D56 -0.00755 -0.00044 0.00289 -0.00428 -0.00139 -0.00894 D57 -3.08376 0.00014 -0.00085 -0.00241 -0.00325 -3.08701 D58 0.05085 0.00005 -0.00090 -0.00381 -0.00471 0.04614 D59 -0.01606 0.00024 -0.00047 0.00251 0.00204 -0.01402 D60 3.11855 0.00015 -0.00052 0.00112 0.00059 3.11914 D61 -3.11165 -0.00015 0.00131 0.00472 0.00603 -3.10562 D62 0.02145 0.00034 -0.00341 0.00308 -0.00033 0.02112 D63 3.10944 -0.00014 0.00055 0.00064 0.00119 3.11063 D64 -0.01283 -0.00006 0.00166 -0.00025 0.00141 -0.01142 D65 0.92120 -0.00001 -0.01088 -0.00630 -0.01711 0.90409 D66 2.98576 0.00009 -0.01097 -0.00646 -0.01752 2.96824 D67 -1.14270 0.00005 -0.01247 -0.00600 -0.01848 -1.16118 D68 3.03996 -0.00006 -0.00487 -0.00581 -0.01060 3.02936 D69 -1.17867 0.00004 -0.00497 -0.00598 -0.01101 -1.18968 D70 0.97606 0.00000 -0.00646 -0.00551 -0.01197 0.96409 D71 -1.11492 -0.00005 -0.00358 -0.00597 -0.00947 -1.12439 D72 0.94964 0.00005 -0.00368 -0.00613 -0.00988 0.93976 D73 3.10437 0.00002 -0.00517 -0.00567 -0.01084 3.09353 D74 2.54934 -0.00010 0.02665 -0.00259 0.02402 2.57337 D75 0.50069 -0.00003 0.02557 -0.00294 0.02260 0.52329 D76 -1.53434 -0.00007 0.02692 -0.00255 0.02437 -1.50998 D77 -1.64060 -0.00002 0.02238 -0.00193 0.02044 -1.62016 D78 2.59393 0.00006 0.02130 -0.00227 0.01901 2.61294 D79 0.55890 0.00001 0.02265 -0.00189 0.02078 0.57968 D80 0.45348 -0.00012 0.02352 -0.00215 0.02139 0.47487 D81 -1.59517 -0.00005 0.02244 -0.00249 0.01996 -1.57521 D82 2.65298 -0.00009 0.02379 -0.00211 0.02173 2.67471 D83 -1.54861 0.00008 -0.02563 0.00471 -0.02090 -1.56951 D84 0.48003 0.00002 -0.02520 0.00452 -0.02069 0.45934 D85 2.57679 0.00004 -0.02368 0.00410 -0.01959 2.55720 D86 2.62956 -0.00003 -0.01915 0.00345 -0.01569 2.61387 D87 -1.62498 -0.00009 -0.01872 0.00326 -0.01548 -1.64047 D88 0.47177 -0.00007 -0.01720 0.00284 -0.01438 0.45739 D89 0.47789 0.00004 -0.02141 0.00383 -0.01759 0.46030 D90 2.50653 -0.00002 -0.02098 0.00365 -0.01738 2.48915 D91 -1.67990 0.00000 -0.01946 0.00322 -0.01628 -1.69618 D92 -0.67865 0.00010 -0.00019 -0.00082 -0.00102 -0.67967 D93 -2.69600 0.00014 -0.00089 -0.00119 -0.00204 -2.69803 D94 1.48457 0.00011 -0.00076 -0.00137 -0.00212 1.48246 D95 1.43675 -0.00003 0.00068 -0.00055 0.00015 1.43690 D96 -0.58059 0.00001 -0.00002 -0.00092 -0.00087 -0.58146 D97 -2.68320 -0.00001 0.00010 -0.00110 -0.00095 -2.68416 D98 -2.83211 -0.00003 -0.00018 -0.00163 -0.00184 -2.83395 D99 1.43373 0.00001 -0.00087 -0.00200 -0.00286 1.43088 D100 -0.66888 -0.00002 -0.00075 -0.00218 -0.00294 -0.67182 D101 -3.13217 -0.00007 0.00193 -0.00246 -0.00054 -3.13270 D102 0.02479 0.00001 0.00360 -0.00215 0.00145 0.02624 D103 -0.01049 -0.00015 0.00078 -0.00155 -0.00077 -0.01127 D104 -3.13672 -0.00006 0.00245 -0.00124 0.00121 -3.13551 D105 0.02432 0.00005 -0.00131 0.00034 -0.00097 0.02335 D106 -3.13240 -0.00003 -0.00296 0.00003 -0.00293 -3.13533 D107 -3.10973 0.00015 -0.00126 0.00185 0.00059 -3.10914 D108 0.01674 0.00007 -0.00290 0.00154 -0.00136 0.01538 Item Value Threshold Converged? Maximum Force 0.004183 0.002500 NO RMS Force 0.000748 0.001667 YES Maximum Displacement 0.659287 0.010000 NO RMS Displacement 0.172466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876102 0.000000 3 P 2.903411 4.037378 0.000000 4 O 1.652157 1.636128 3.324147 0.000000 5 O 1.628379 3.259248 1.659947 2.550537 0.000000 6 O 4.081363 1.582506 5.326063 2.543340 4.727743 7 O 1.566075 4.098295 3.206803 2.531607 2.573079 8 O 3.144127 1.584117 4.937198 2.547710 3.701833 9 O 4.042610 5.407664 1.591493 4.796909 2.569815 10 O 3.745389 3.660226 1.574001 3.565071 2.539085 11 O 9.027092 7.109875 9.499748 7.419987 9.653232 12 O 7.294688 5.789523 7.265391 5.791708 7.708731 13 O 5.701895 4.115771 6.864888 4.153225 6.620978 14 O 1.477942 3.307417 4.145477 2.575508 2.572614 15 O 3.542113 1.493421 3.532564 2.578436 3.198102 16 O 3.098038 4.557260 1.485860 3.421250 2.560687 17 O 9.693137 8.014978 10.861851 8.192791 10.681851 18 N 10.404878 8.852095 12.462213 9.210720 11.672865 19 N 7.682590 5.975593 9.148307 6.211804 8.743354 20 N 9.804263 8.150789 11.479238 8.426413 10.968102 21 C 5.171264 2.669306 5.818315 3.546938 5.598205 22 C 7.105353 5.442699 8.191695 5.563255 8.019784 23 C 5.481223 3.600071 6.073475 3.851646 6.064320 24 C 7.798445 5.771345 8.443655 6.170276 8.454285 25 C 6.934213 4.978831 7.166919 5.320321 7.377966 26 C 9.078063 7.392511 10.513416 7.620874 10.153820 27 C 9.372031 7.762850 11.288223 8.092338 10.596990 28 C 7.129755 5.452459 8.922918 5.765606 8.282754 29 C 8.048221 6.449928 10.053791 6.807817 9.273938 30 H 2.129841 4.346422 2.630504 2.820423 2.563299 31 H 2.581661 2.174778 4.759559 2.509637 3.311798 32 H 4.539824 5.536707 2.166062 5.202068 2.939656 33 H 3.504610 2.763612 2.205130 3.006878 2.568903 34 H 9.454746 7.611842 10.159615 7.871228 10.211881 35 H 8.214805 6.662480 8.239643 6.699474 8.675441 36 H 11.285015 9.748865 13.292944 10.069166 12.559524 37 H 10.326338 8.890226 12.543536 9.243460 11.635794 38 H 5.251144 2.723375 5.369376 3.719934 5.351141 39 H 6.052590 3.398281 6.831743 4.459121 6.516850 40 H 7.501001 6.171379 8.530775 6.041618 8.460976 41 H 4.884482 3.479826 5.243997 3.347396 5.402310 42 H 8.036480 5.730109 8.771562 6.393920 8.659942 43 H 7.299676 5.107510 7.247124 5.694067 7.535540 44 H 6.085357 4.403729 7.921460 4.726951 7.225159 45 H 7.905971 6.407019 10.104554 6.806044 9.166141 6 7 8 9 10 6 O 0.000000 7 O 5.018066 0.000000 8 O 2.477652 4.576188 0.000000 9 O 6.799607 4.272237 6.087656 0.000000 10 O 4.849111 4.397636 4.753157 2.502918 0.000000 11 O 5.721136 9.208031 8.188156 11.023987 8.849628 12 O 4.814734 7.313497 7.179023 8.736666 6.688097 13 O 2.782970 5.951373 5.062799 8.453991 6.569558 14 O 4.464243 2.632961 2.809565 5.032150 4.876531 15 O 2.588344 4.737897 2.639741 4.755831 2.638200 16 O 5.570936 2.674728 5.598789 2.566902 2.664444 17 O 6.497011 9.804879 8.726863 12.448287 10.466667 18 N 7.460071 10.805835 8.739794 13.986151 12.240972 19 N 4.459232 7.966314 6.528496 10.731381 8.822011 20 N 6.634886 10.067455 8.451473 13.056570 11.176776 21 C 1.451502 5.939075 3.809988 7.306403 5.073205 22 C 4.003872 7.288412 6.327401 9.778767 7.822622 23 C 2.442221 5.854627 4.858652 7.632870 5.532496 24 C 4.340742 8.110079 6.798572 9.988144 7.804519 25 C 3.807994 7.234277 6.255405 8.673196 6.455751 26 C 5.861163 9.288383 7.921417 12.101132 10.169376 27 C 6.317621 9.744393 7.824674 12.834718 11.040425 28 C 3.999965 7.561332 5.701266 10.473304 8.668706 29 C 5.072619 8.518408 6.422590 11.574241 9.838225 30 H 5.271418 1.005143 5.091645 3.711739 3.896791 31 H 3.218933 4.026709 0.992443 5.812097 4.881214 32 H 6.973614 5.022122 6.140526 0.972378 2.509154 33 H 3.939612 4.407653 3.907057 3.333151 1.011506 34 H 6.154190 9.595328 8.574942 11.711358 9.596138 35 H 5.575871 8.203211 7.996880 9.705219 7.652274 36 H 8.322912 11.616752 9.702509 14.834102 13.066847 37 H 7.597266 10.771632 8.603600 14.030106 12.385668 38 H 2.091997 6.083105 4.016894 6.770499 4.388291 39 H 2.029698 6.896833 4.220525 8.285835 6.019200 40 H 4.845722 7.458460 7.116154 10.112879 8.283413 41 H 2.752946 5.076797 4.893476 6.807026 4.839756 42 H 4.232990 8.538154 6.599370 10.293442 8.025890 43 H 4.049311 7.748013 6.398783 8.676026 6.318615 44 H 3.010342 6.603744 4.645276 9.455215 7.695598 45 H 5.179776 8.475006 6.115245 11.571011 9.944988 11 12 13 14 15 11 O 0.000000 12 O 2.629015 0.000000 13 O 3.572730 3.071343 0.000000 14 O 9.774664 8.328628 6.312942 0.000000 15 O 7.459679 5.909606 4.969276 4.194529 0.000000 16 O 9.114201 6.760497 6.518763 4.523899 4.356219 17 O 2.697607 4.762817 4.061641 10.156663 8.790004 18 N 6.807397 8.472532 6.190430 10.206880 10.020451 19 N 3.329272 4.447054 2.347708 8.003580 6.931905 20 N 4.661701 6.494517 4.724295 9.934572 9.168852 21 C 4.576721 3.693088 2.428064 5.779072 3.030165 22 C 2.482613 2.991949 1.410182 7.684912 6.212835 23 C 3.609564 2.396560 1.441856 6.286616 4.052168 24 C 1.402062 2.414522 2.371920 8.472611 6.209193 25 C 2.398771 1.410372 2.382609 7.798180 5.161038 26 C 3.389361 5.153781 3.656136 9.388515 8.308008 27 C 5.565927 7.123076 4.860026 9.315296 8.893023 28 C 4.565940 5.372285 2.666168 7.220327 6.583655 29 C 5.580112 6.678408 4.022828 7.930588 7.644881 30 H 9.113438 7.011764 6.084009 3.437986 4.717062 31 H 8.878444 7.755056 5.576866 1.904712 3.217662 32 H 11.320729 9.096843 8.838191 5.387639 4.696264 33 H 8.223655 6.248555 5.873249 4.512529 1.630634 34 H 0.988275 3.418266 3.810924 10.116283 8.110758 35 H 2.008243 0.977785 3.568360 9.210105 6.816425 36 H 7.056109 8.904291 6.842965 11.134880 10.891576 37 H 7.616410 9.110622 6.610015 9.988999 10.124553 38 H 5.086601 3.886327 3.378106 5.977328 2.502043 39 H 4.356442 4.117831 2.742243 6.484107 3.780800 40 H 2.568394 2.962043 2.073197 8.167430 6.939607 41 H 4.318364 2.447380 2.056571 5.886597 3.836127 42 H 2.082250 3.348081 2.837628 8.572895 6.153339 43 H 2.892489 2.079918 3.295464 8.163602 5.010483 44 H 4.896828 5.188511 2.219499 6.172188 5.596282 45 H 6.563126 7.485609 4.652538 7.592306 7.675078 16 17 18 19 20 16 O 0.000000 17 O 10.397000 0.000000 18 N 12.261686 4.574322 0.000000 19 N 8.828073 2.286642 4.057258 0.000000 20 N 11.146167 2.288576 2.286533 2.386480 0.000000 21 C 5.977886 5.826711 7.549892 4.122290 6.370735 22 C 7.789334 2.680130 5.532610 1.479943 3.710511 23 C 5.857848 4.943165 7.389663 3.511025 5.875693 24 C 8.167456 2.992757 6.338924 2.539803 4.419652 25 C 6.908586 4.430349 7.653277 3.699410 5.840706 26 C 10.132066 1.239431 3.541825 1.425898 1.354610 27 C 11.054137 3.476118 1.358761 2.698803 1.326053 28 C 8.728431 3.527917 3.624409 1.359925 2.768979 29 C 9.901875 4.027949 2.417281 2.364606 2.425729 30 H 1.765926 9.945160 11.341160 8.235517 10.424995 31 H 5.382310 9.301673 9.170041 7.077644 8.967968 32 H 3.390946 12.827086 14.299798 11.084786 13.408175 33 H 3.201503 9.768576 11.381941 8.051763 10.378674 34 H 9.727774 1.780357 6.110166 2.970500 3.887953 35 H 7.704601 4.281735 8.343558 4.445026 6.236165 36 H 13.032526 4.631035 1.010509 4.597599 2.439273 37 H 12.392855 5.474120 1.008127 4.665801 3.203002 38 H 5.682273 6.684983 8.591655 5.142617 7.377829 39 H 7.055387 5.454437 6.931348 3.790875 5.833911 40 H 7.944938 2.532672 5.884141 2.083951 3.912749 41 H 4.878686 5.706561 8.232210 4.342569 6.719164 42 H 8.666754 3.274624 5.983664 2.613315 4.276953 43 H 7.166067 5.170278 8.281380 4.502008 6.539014 44 H 7.794611 4.360176 4.558467 2.074421 3.848623 45 H 10.046449 5.111088 2.705442 3.350722 3.404765 21 22 23 24 25 21 C 0.000000 22 C 3.380434 0.000000 23 C 1.524418 2.352602 0.000000 24 C 3.249828 1.548713 2.399704 0.000000 25 C 2.543293 2.394884 1.533975 1.540673 0.000000 26 C 5.415241 2.471175 4.733642 3.158618 4.574684 27 C 6.316868 4.174851 6.062450 5.028230 6.317703 28 C 4.079044 2.488081 3.863223 3.554838 4.467136 29 C 5.285393 3.735804 5.209212 4.715634 5.762458 30 H 5.989637 7.395086 5.807041 8.090648 7.072535 31 H 4.603282 6.888247 5.478974 7.501864 6.942973 32 H 7.448819 10.155602 7.935530 10.261907 8.935546 33 H 4.202054 7.131785 4.842075 7.103337 5.831064 34 H 5.153775 2.492275 4.184399 1.915248 3.200649 35 H 4.412914 3.084969 3.145280 2.335363 1.910009 36 H 8.316191 6.032375 8.048325 6.777874 8.173254 37 H 7.864912 6.134988 7.821762 7.023257 8.246135 38 H 1.093419 4.283310 2.169042 3.890651 2.868593 39 H 1.092966 3.337968 2.178197 3.025039 2.768104 40 H 4.262193 1.095655 2.994872 2.177994 2.885171 41 H 2.161585 3.102825 1.094440 3.289974 2.170255 42 H 3.150639 2.170806 2.825632 1.102267 2.184764 43 H 2.621110 3.354110 2.201099 2.202051 1.101526 44 H 3.336593 2.637174 3.304209 3.685378 4.234079 45 H 5.642450 4.617322 5.779116 5.597321 6.510144 26 27 28 29 30 26 C 0.000000 27 C 2.324117 0.000000 28 C 2.425934 2.376794 0.000000 29 C 2.791020 1.431462 1.361446 0.000000 30 H 9.541936 10.213522 7.977454 9.032686 0.000000 31 H 8.472271 8.294983 6.205525 6.874777 4.665841 32 H 12.464856 13.161531 10.798251 11.882767 4.542661 33 H 9.412881 10.201051 7.842214 8.984425 4.086247 34 H 2.662624 4.922700 4.292128 5.148211 9.573737 35 H 4.885230 7.023190 5.545784 6.774466 7.919618 36 H 3.791656 2.029229 4.402324 3.313401 12.123415 37 H 4.372873 2.065076 3.969636 2.630869 11.381639 38 H 6.381640 7.366282 5.162757 6.354451 6.001594 39 H 4.981739 5.753218 3.709522 4.792057 7.017414 40 H 2.641546 4.562440 3.195044 4.323592 7.511557 41 H 5.557510 6.903861 4.663528 6.012641 4.906289 42 H 3.214026 4.744875 3.386131 4.406465 8.588608 43 H 5.329429 6.985913 5.179502 6.418634 7.538587 44 H 3.378203 3.394670 1.082452 2.157042 7.040624 45 H 3.873980 2.210193 2.131558 1.083164 9.084809 31 32 33 34 35 31 H 0.000000 32 H 5.936972 0.000000 33 H 4.177076 3.293264 0.000000 34 H 9.232323 12.041419 8.947996 0.000000 35 H 8.595436 10.064597 7.206306 2.781543 0.000000 36 H 10.136724 15.167203 12.222780 6.265158 8.673866 37 H 8.967782 14.335599 11.517937 6.971691 9.064078 38 H 4.827555 6.819655 3.528270 5.797317 4.667082 39 H 5.098554 8.367314 5.102813 4.858211 4.655391 40 H 7.586389 10.570157 7.689489 2.426640 2.896338 41 H 5.376708 7.190609 4.290051 4.920961 3.358008 42 H 7.386875 10.482157 7.233485 2.445399 3.315042 43 H 7.170941 8.827497 5.675607 3.796188 2.493673 44 H 5.141067 9.769430 6.862900 4.822533 5.549096 45 H 6.500200 11.852560 9.071964 6.189033 7.670813 36 37 38 39 40 36 H 0.000000 37 H 1.731383 0.000000 38 H 9.348978 8.912137 0.000000 39 H 7.691676 7.269926 1.782815 0.000000 40 H 6.259720 6.532477 5.093113 4.361565 0.000000 41 H 8.889875 8.627763 2.479851 3.079346 3.461152 42 H 6.472582 6.640416 3.798465 2.566298 3.040103 43 H 8.813836 8.868999 2.585405 2.714798 3.936701 44 H 5.399344 4.754977 4.423904 3.132252 3.434923 45 H 3.700850 2.501833 6.688202 5.161880 5.248924 41 42 43 44 45 41 H 0.000000 42 H 3.866046 0.000000 43 H 2.789012 2.431012 0.000000 44 H 4.016671 3.549931 4.909855 0.000000 45 H 6.531835 5.221233 7.113239 2.516410 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.479022 -1.544667 -0.851569 2 15 0 1.668818 -0.744923 1.235422 3 15 0 5.038566 0.845659 -0.318692 4 8 0 2.123865 -0.752519 -0.336133 5 8 0 4.659440 -0.749619 -0.060284 6 8 0 0.108097 -0.486900 1.191840 7 8 0 3.585970 -1.152053 -2.363855 8 8 0 1.766090 -2.260507 1.685944 9 8 0 6.622242 0.905277 -0.172862 10 8 0 4.496609 1.564146 0.972640 11 8 0 -4.165015 3.160003 0.109250 12 8 0 -1.673459 3.612816 -0.597028 13 8 0 -1.816403 0.545467 -0.533107 14 8 0 3.426318 -2.970594 -0.466514 15 8 0 2.444491 0.270027 2.009060 16 8 0 4.564725 1.238792 -1.670987 17 8 0 -5.801523 1.253183 -0.872053 18 7 0 -6.768042 -3.129329 0.013303 19 7 0 -4.057027 -0.134089 -0.361228 20 7 0 -6.299329 -0.943898 -0.468809 21 6 0 -0.492555 0.801294 1.486168 22 6 0 -3.146777 1.008763 -0.596953 23 6 0 -0.981037 1.462184 0.202245 24 6 0 -3.269572 2.138222 0.455546 25 6 0 -1.837479 2.706159 0.470782 26 6 0 -5.444904 0.100324 -0.589333 27 6 0 -5.845615 -2.141040 -0.123251 28 6 0 -3.600033 -1.368969 -0.021194 29 6 0 -4.462357 -2.412155 0.126096 30 1 0 3.908951 -0.204102 -2.449777 31 1 0 2.333534 -2.810174 1.085264 32 1 0 6.918602 0.946679 0.752327 33 1 0 3.696282 1.125112 1.408380 34 1 0 -4.950767 2.697362 -0.271860 35 1 0 -2.549660 4.033515 -0.703553 36 1 0 -7.707253 -2.928751 -0.300991 37 1 0 -6.484342 -4.094608 0.077100 38 1 0 0.232148 1.438649 2.000124 39 1 0 -1.320569 0.577993 2.163741 40 1 0 -3.378098 1.404298 -1.592193 41 1 0 -0.130733 1.719665 -0.436884 42 1 0 -3.515189 1.688548 1.431486 43 1 0 -1.594619 3.178922 1.435600 44 1 0 -2.529125 -1.455491 0.110612 45 1 0 -4.104075 -3.396287 0.402435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2674113 0.0624760 0.0557296 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3786.0039784073 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31352621 A.U. after 15 cycles Convg = 0.9776D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003093885 RMS 0.000423792 Step number 69 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00067 0.00298 0.00444 0.00512 0.00733 Eigenvalues --- 0.00963 0.01023 0.01231 0.01432 0.01763 Eigenvalues --- 0.02202 0.02331 0.02531 0.02611 0.02644 Eigenvalues --- 0.02856 0.02909 0.03056 0.03234 0.03390 Eigenvalues --- 0.03721 0.03760 0.04144 0.04459 0.04848 Eigenvalues --- 0.05177 0.05327 0.05505 0.05875 0.05926 Eigenvalues --- 0.05969 0.06200 0.06383 0.06766 0.07319 Eigenvalues --- 0.07478 0.07837 0.09144 0.12015 0.12109 Eigenvalues --- 0.12588 0.13968 0.14063 0.14395 0.14600 Eigenvalues --- 0.15333 0.15676 0.15816 0.15908 0.15993 Eigenvalues --- 0.15999 0.16041 0.16178 0.16387 0.16685 Eigenvalues --- 0.17030 0.17345 0.17704 0.18564 0.18770 Eigenvalues --- 0.18945 0.19455 0.19725 0.20201 0.20642 Eigenvalues --- 0.22017 0.22532 0.22836 0.23072 0.23729 Eigenvalues --- 0.24431 0.24603 0.24899 0.24995 0.25144 Eigenvalues --- 0.26242 0.27375 0.29042 0.29901 0.30066 Eigenvalues --- 0.31712 0.33743 0.33973 0.34234 0.34325 Eigenvalues --- 0.34356 0.34580 0.36216 0.38071 0.38728 Eigenvalues --- 0.39391 0.42715 0.43520 0.44866 0.47755 Eigenvalues --- 0.48498 0.49255 0.50021 0.51509 0.52470 Eigenvalues --- 0.53055 0.54184 0.55965 0.57043 0.60479 Eigenvalues --- 0.61066 0.61708 0.63688 0.67620 0.71700 Eigenvalues --- 0.73602 0.76586 0.77218 0.78114 0.80534 Eigenvalues --- 0.84239 0.88991 0.91558 0.92712 0.96483 Eigenvalues --- 0.97248 0.99281 0.99907 1.00423 1.03058 Eigenvalues --- 1.11591 1.19203 2.37208 5.875901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.37316 -0.37316 Cosine: 0.954 > 0.500 Length: 1.143 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.14954261 RMS(Int)= 0.00324905 Iteration 2 RMS(Cart)= 0.01559704 RMS(Int)= 0.00003415 Iteration 3 RMS(Cart)= 0.00005836 RMS(Int)= 0.00002830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12212 -0.00309 0.00498 0.00206 0.00704 3.12916 R2 3.07719 -0.00017 0.00047 0.00077 0.00124 3.07843 R3 2.95945 0.00206 -0.00168 -0.00042 -0.00210 2.95735 R4 2.79291 0.00001 -0.00033 -0.00019 -0.00052 2.79239 R5 3.09183 0.00184 -0.00351 -0.00025 -0.00376 3.08807 R6 2.99050 0.00031 -0.00046 0.00022 -0.00025 2.99026 R7 2.99355 -0.00016 -0.00003 -0.00086 -0.00089 2.99266 R8 2.82216 -0.00044 0.00078 0.00030 0.00108 2.82324 R9 3.13685 -0.00091 0.00379 0.00217 0.00595 3.14280 R10 3.00749 0.00089 -0.00003 0.00036 0.00034 3.00783 R11 2.97443 0.00065 -0.00196 -0.00063 -0.00259 2.97184 R12 2.80787 0.00001 0.00028 0.00021 0.00049 2.80836 R13 2.74294 0.00007 -0.00114 -0.00124 -0.00238 2.74056 R14 1.89944 -0.00096 0.00158 0.00063 0.00221 1.90165 R15 1.87545 -0.00022 -0.00063 -0.00030 -0.00092 1.87452 R16 1.83753 -0.00003 0.00003 0.00000 0.00003 1.83756 R17 1.91147 0.00005 0.00279 0.00218 0.00497 1.91644 R18 2.64951 0.00024 0.00012 0.00012 0.00024 2.64975 R19 1.86757 -0.00042 0.00034 0.00047 0.00081 1.86838 R20 2.66522 -0.00034 0.00029 -0.00023 0.00007 2.66529 R21 1.84775 -0.00012 0.00013 -0.00001 0.00013 1.84787 R22 2.66486 0.00016 0.00005 0.00027 0.00030 2.66516 R23 2.72471 -0.00010 0.00044 0.00031 0.00074 2.72545 R24 2.34219 -0.00048 0.00012 -0.00003 0.00009 2.34228 R25 2.56769 0.00003 -0.00000 0.00009 0.00009 2.56778 R26 1.90959 -0.00001 0.00003 0.00002 0.00005 1.90963 R27 1.90508 -0.00002 0.00004 0.00002 0.00005 1.90514 R28 2.79669 0.00001 -0.00098 -0.00088 -0.00185 2.79484 R29 2.69456 -0.00037 0.00035 -0.00028 0.00007 2.69463 R30 2.56989 -0.00032 -0.00002 -0.00028 -0.00031 2.56958 R31 2.55984 0.00028 -0.00036 -0.00001 -0.00037 2.55947 R32 2.50588 -0.00004 0.00007 0.00001 0.00009 2.50596 R33 2.88073 0.00004 0.00054 0.00054 0.00107 2.88181 R34 2.06626 0.00007 0.00014 0.00046 0.00059 2.06686 R35 2.06541 0.00004 -0.00025 -0.00020 -0.00045 2.06495 R36 2.92664 -0.00031 -0.00074 -0.00091 -0.00165 2.92499 R37 2.07049 -0.00008 0.00007 0.00006 0.00013 2.07061 R38 2.89879 0.00015 0.00016 0.00064 0.00082 2.89961 R39 2.06819 0.00002 0.00021 0.00023 0.00043 2.06862 R40 2.91145 0.00013 -0.00012 0.00012 0.00001 2.91146 R41 2.08298 -0.00003 0.00018 0.00022 0.00040 2.08339 R42 2.08158 0.00008 -0.00000 0.00023 0.00023 2.08181 R43 2.70507 0.00007 -0.00003 0.00014 0.00011 2.70518 R44 2.57276 -0.00008 0.00005 -0.00007 -0.00002 2.57274 R45 2.04554 0.00001 -0.00002 -0.00014 -0.00015 2.04539 R46 2.04688 0.00003 -0.00002 -0.00004 -0.00006 2.04682 A1 1.78124 0.00136 -0.00246 -0.00344 -0.00590 1.77534 A2 1.81015 -0.00007 -0.00141 -0.00021 -0.00160 1.80855 A3 1.93057 -0.00042 -0.00054 0.00013 -0.00041 1.93016 A4 1.87270 -0.00095 0.00260 0.00391 0.00650 1.87920 A5 1.95014 0.00020 0.00003 -0.00026 -0.00026 1.94988 A6 2.08966 0.00009 0.00113 -0.00063 0.00049 2.09015 A7 1.82203 -0.00093 0.00451 -0.00032 0.00419 1.82622 A8 1.82519 -0.00002 0.00168 0.00187 0.00355 1.82874 A9 1.93508 0.00041 0.00074 -0.00002 0.00073 1.93581 A10 1.79711 0.00052 -0.00313 -0.00037 -0.00353 1.79358 A11 1.99951 -0.00005 -0.00194 -0.00196 -0.00393 1.99558 A12 2.06121 -0.00006 -0.00103 0.00094 -0.00012 2.06109 A13 1.82246 -0.00026 -0.00018 -0.00038 -0.00055 1.82190 A14 1.80527 0.00078 -0.00229 -0.00105 -0.00333 1.80194 A15 1.89982 -0.00030 0.00074 0.00232 0.00306 1.90288 A16 1.82384 -0.00040 0.00185 0.00225 0.00410 1.82794 A17 1.97231 0.00036 -0.00254 -0.00273 -0.00527 1.96705 A18 2.11307 -0.00017 0.00214 -0.00035 0.00180 2.11487 A19 2.12942 0.00122 -0.00067 0.00443 0.00376 2.13318 A20 2.16415 0.00011 -0.00495 -0.00754 -0.01249 2.15165 A21 2.14985 -0.00113 0.00095 -0.00491 -0.00396 2.14589 A22 1.91870 -0.00005 -0.00091 -0.00022 -0.00113 1.91757 A23 1.97454 -0.00019 0.00066 -0.00010 0.00056 1.97510 A24 1.97367 -0.00040 0.00109 -0.00006 0.00103 1.97469 A25 2.01277 0.00001 0.00107 0.00049 0.00156 2.01433 A26 1.83576 0.00066 0.00104 0.00147 0.00251 1.83827 A27 1.82850 0.00003 -0.00026 -0.00071 -0.00097 1.82753 A28 1.93991 -0.00011 -0.00051 -0.00106 -0.00184 1.93807 A29 2.04355 -0.00003 -0.00016 -0.00012 -0.00028 2.04327 A30 2.10801 0.00003 -0.00025 -0.00047 -0.00072 2.10729 A31 2.06156 0.00001 -0.00021 -0.00021 -0.00042 2.06113 A32 2.03334 -0.00045 -0.00004 0.00085 0.00080 2.03414 A33 2.13455 0.00015 0.00019 -0.00093 -0.00074 2.13380 A34 2.11339 0.00030 -0.00004 0.00038 0.00034 2.11373 A35 2.09821 -0.00025 0.00015 -0.00005 0.00011 2.09831 A36 1.92471 -0.00031 0.00399 0.00175 0.00574 1.93045 A37 1.91597 0.00001 -0.00031 -0.00243 -0.00275 1.91323 A38 1.83163 0.00020 -0.00413 -0.00004 -0.00417 1.82746 A39 1.93431 -0.00001 0.00022 -0.00143 -0.00122 1.93310 A40 1.94760 0.00019 -0.00041 0.00120 0.00080 1.94840 A41 1.90690 -0.00006 0.00043 0.00097 0.00140 1.90829 A42 1.89582 0.00013 -0.00071 -0.00051 -0.00116 1.89466 A43 1.85837 0.00017 -0.00105 -0.00147 -0.00265 1.85572 A44 1.93789 0.00002 0.00139 0.00053 0.00196 1.93985 A45 1.98905 -0.00012 0.00043 0.00111 0.00160 1.99065 A46 1.86879 0.00003 0.00011 0.00060 0.00068 1.86948 A47 1.91484 -0.00022 -0.00011 -0.00025 -0.00035 1.91449 A48 1.91724 0.00030 -0.00224 -0.00011 -0.00232 1.91492 A49 1.85605 -0.00000 0.00084 0.00026 0.00101 1.85706 A50 1.87746 -0.00016 0.00109 -0.00017 0.00095 1.87841 A51 1.96388 -0.00005 0.00046 0.00052 0.00103 1.96491 A52 1.92291 -0.00014 0.00088 0.00014 0.00100 1.92391 A53 1.92327 0.00005 -0.00103 -0.00067 -0.00169 1.92158 A54 1.99794 -0.00016 0.00042 0.00070 0.00117 1.99910 A55 1.90440 -0.00001 0.00058 0.00091 0.00153 1.90593 A56 1.95377 0.00008 0.00005 -0.00005 -0.00002 1.95374 A57 1.77405 -0.00006 -0.00058 -0.00145 -0.00214 1.77191 A58 1.89849 0.00001 -0.00031 -0.00104 -0.00134 1.89715 A59 1.92704 0.00014 -0.00022 0.00087 0.00067 1.92770 A60 1.90059 -0.00002 0.00022 0.00047 0.00070 1.90129 A61 1.91515 -0.00009 -0.00020 -0.00083 -0.00102 1.91413 A62 1.94078 0.00007 -0.00035 0.00022 -0.00015 1.94064 A63 1.79087 -0.00002 0.00043 -0.00115 -0.00080 1.79007 A64 1.95874 0.00004 -0.00030 0.00068 0.00041 1.95916 A65 1.95176 0.00002 0.00025 0.00050 0.00079 1.95254 A66 2.05948 -0.00030 -0.00043 -0.00028 -0.00072 2.05876 A67 2.16016 0.00034 0.00046 0.00042 0.00088 2.16104 A68 2.06346 -0.00003 -0.00006 -0.00018 -0.00024 2.06322 A69 2.03817 -0.00001 -0.00003 0.00010 0.00007 2.03824 A70 2.09526 -0.00012 0.00009 -0.00014 -0.00005 2.09521 A71 2.14958 0.00013 -0.00006 0.00004 -0.00002 2.14956 A72 2.10596 -0.00012 -0.00001 -0.00012 -0.00014 2.10583 A73 2.02138 -0.00018 0.00007 -0.00074 -0.00067 2.02071 A74 2.15581 0.00030 -0.00006 0.00086 0.00079 2.15661 A75 2.03543 -0.00004 0.00003 -0.00008 -0.00005 2.03538 A76 2.13667 -0.00003 0.00002 -0.00001 0.00001 2.13668 A77 2.11095 0.00007 -0.00006 0.00009 0.00003 2.11098 D1 -1.09733 -0.00111 0.01080 -0.00183 0.00897 -1.08837 D2 -3.04186 -0.00052 0.00931 -0.00480 0.00451 -3.03736 D3 0.97972 -0.00032 0.00922 -0.00396 0.00526 0.98499 D4 -1.13578 0.00031 -0.00193 0.00181 -0.00011 -1.13589 D5 0.76120 0.00046 -0.00360 0.00150 -0.00211 0.75908 D6 3.08425 -0.00006 0.00009 0.00372 0.00382 3.08806 D7 1.30174 0.00029 -0.00463 -0.00858 -0.01322 1.28852 D8 -0.57502 -0.00085 -0.00227 -0.00608 -0.00834 -0.58335 D9 -2.82027 -0.00028 -0.00578 -0.00900 -0.01480 -2.83507 D10 -2.71209 0.00019 0.00286 0.01470 0.01756 -2.69454 D11 -0.83021 0.00042 0.00162 0.01483 0.01647 -0.81374 D12 1.40931 0.00060 0.00197 0.01728 0.01925 1.42855 D13 -1.79209 0.00024 0.05198 0.05450 0.10648 -1.68561 D14 2.58854 0.00039 0.04974 0.05272 0.10248 2.69103 D15 0.32760 0.00008 0.05491 0.05312 0.10801 0.43561 D16 0.33052 0.00024 -0.01194 -0.01077 -0.02270 0.30782 D17 2.23070 -0.00060 -0.00758 -0.01063 -0.01822 2.21248 D18 -1.83002 -0.00025 -0.01360 -0.01290 -0.02649 -1.85651 D19 -2.50343 0.00005 0.01311 0.01036 0.02347 -2.47995 D20 1.87564 0.00030 0.01197 0.00842 0.02039 1.89603 D21 -0.39257 0.00017 0.01041 0.00813 0.01854 -0.37404 D22 -1.41844 -0.00030 0.02002 0.02186 0.04188 -1.37656 D23 0.47203 0.00032 0.01811 0.02138 0.03950 0.51153 D24 2.80282 0.00004 0.02056 0.02072 0.04127 2.84409 D25 -0.51698 -0.00043 -0.00675 -0.00736 -0.01411 -0.53109 D26 -2.42007 -0.00028 -0.00638 -0.00734 -0.01371 -2.43378 D27 1.61451 -0.00027 -0.00631 -0.00537 -0.01170 1.60281 D28 1.85515 -0.00053 -0.08188 -0.09067 -0.17254 1.68261 D29 -0.28095 -0.00031 -0.08456 -0.08842 -0.17297 -0.45392 D30 -2.32830 -0.00035 -0.08266 -0.08835 -0.17103 -2.49933 D31 0.73957 -0.00030 -0.01087 -0.00341 -0.01424 0.72533 D32 2.71367 -0.00047 -0.01097 -0.00422 -0.01524 2.69843 D33 -1.43120 -0.00024 -0.01082 -0.00252 -0.01334 -1.44453 D34 2.52732 -0.00008 0.00245 0.00284 0.00524 2.53256 D35 0.57979 0.00000 0.00193 0.00437 0.00634 0.58612 D36 -1.58874 -0.00000 0.00199 0.00417 0.00616 -1.58258 D37 -2.39858 0.00004 -0.01350 -0.01335 -0.02684 -2.42542 D38 -0.24945 0.00006 -0.01401 -0.01318 -0.02715 -0.27661 D39 1.83410 -0.00009 -0.01401 -0.01407 -0.02810 1.80600 D40 1.99412 -0.00002 0.01357 0.01014 0.02371 2.01782 D41 -0.13558 -0.00013 0.01379 0.00942 0.02318 -0.11239 D42 -2.19591 -0.00011 0.01401 0.01014 0.02415 -2.17176 D43 0.16971 0.00002 0.00134 0.00088 0.00222 0.17193 D44 -2.99078 -0.00008 0.00126 0.00072 0.00198 -2.98881 D45 2.91062 0.00007 -0.00042 -0.00134 -0.00175 2.90886 D46 -0.24988 -0.00004 -0.00050 -0.00150 -0.00200 -0.25188 D47 -2.97994 -0.00057 0.00702 0.00556 0.01253 -2.96741 D48 1.23485 -0.00079 0.00856 0.00707 0.01567 1.25053 D49 -0.88590 -0.00046 0.00835 0.00625 0.01461 -0.87129 D50 0.09601 -0.00042 0.00891 0.01090 0.01976 0.11577 D51 -1.97238 -0.00064 0.01045 0.01240 0.02290 -1.94948 D52 2.19005 -0.00031 0.01024 0.01159 0.02184 2.21189 D53 -0.08771 0.00014 -0.00087 -0.00314 -0.00400 -0.09172 D54 3.06787 -0.00057 0.00136 -0.00000 0.00136 3.06922 D55 3.11867 -0.00001 -0.00275 -0.00835 -0.01110 3.10757 D56 -0.00894 -0.00071 -0.00052 -0.00522 -0.00573 -0.01468 D57 -3.08701 0.00026 -0.00121 -0.00068 -0.00189 -3.08890 D58 0.04614 0.00013 -0.00176 -0.00135 -0.00311 0.04304 D59 -0.01402 0.00039 0.00076 0.00492 0.00568 -0.00834 D60 3.11914 0.00026 0.00022 0.00424 0.00446 3.12360 D61 -3.10562 -0.00020 0.00225 0.00515 0.00740 -3.09821 D62 0.02112 0.00054 -0.00012 0.00181 0.00169 0.02281 D63 3.11063 -0.00019 0.00044 0.00165 0.00209 3.11272 D64 -0.01142 -0.00008 0.00053 0.00182 0.00235 -0.00907 D65 0.90409 0.00001 -0.00639 -0.00917 -0.01552 0.88858 D66 2.96824 0.00018 -0.00654 -0.00858 -0.01515 2.95309 D67 -1.16118 0.00011 -0.00690 -0.00897 -0.01587 -1.17705 D68 3.02936 -0.00019 -0.00395 -0.01201 -0.01592 3.01344 D69 -1.18968 -0.00003 -0.00411 -0.01142 -0.01556 -1.20523 D70 0.96409 -0.00009 -0.00447 -0.01181 -0.01628 0.94782 D71 -1.12439 -0.00015 -0.00353 -0.01093 -0.01443 -1.13882 D72 0.93976 0.00002 -0.00369 -0.01034 -0.01407 0.92569 D73 3.09353 -0.00005 -0.00405 -0.01074 -0.01479 3.07874 D74 2.57337 -0.00013 0.00896 0.01200 0.02094 2.59431 D75 0.52329 -0.00001 0.00843 0.01148 0.01990 0.54319 D76 -1.50998 -0.00014 0.00909 0.01162 0.02071 -1.48927 D77 -1.62016 0.00007 0.00763 0.01103 0.01865 -1.60152 D78 2.61294 0.00019 0.00710 0.01051 0.01760 2.63054 D79 0.57968 0.00006 0.00775 0.01065 0.01841 0.59808 D80 0.47487 -0.00013 0.00798 0.01236 0.02035 0.49522 D81 -1.57521 -0.00001 0.00745 0.01184 0.01930 -1.55590 D82 2.67471 -0.00015 0.00811 0.01198 0.02011 2.69482 D83 -1.56951 0.00022 -0.00780 -0.00049 -0.00828 -1.57779 D84 0.45934 0.00009 -0.00772 -0.00180 -0.00954 0.44980 D85 2.55720 0.00012 -0.00731 -0.00157 -0.00888 2.54832 D86 2.61387 -0.00013 -0.00586 -0.00083 -0.00668 2.60719 D87 -1.64047 -0.00025 -0.00578 -0.00215 -0.00794 -1.64841 D88 0.45739 -0.00022 -0.00537 -0.00191 -0.00728 0.45011 D89 0.46030 0.00005 -0.00656 -0.00089 -0.00746 0.45284 D90 2.48915 -0.00008 -0.00649 -0.00220 -0.00872 2.48043 D91 -1.69618 -0.00005 -0.00607 -0.00196 -0.00806 -1.70423 D92 -0.67967 0.00012 -0.00038 -0.00639 -0.00677 -0.68644 D93 -2.69803 0.00019 -0.00076 -0.00600 -0.00674 -2.70477 D94 1.48246 0.00015 -0.00079 -0.00637 -0.00714 1.47531 D95 1.43690 -0.00011 0.00006 -0.00594 -0.00587 1.43103 D96 -0.58146 -0.00003 -0.00033 -0.00555 -0.00584 -0.58731 D97 -2.68416 -0.00008 -0.00036 -0.00592 -0.00625 -2.69040 D98 -2.83395 -0.00007 -0.00068 -0.00752 -0.00822 -2.84217 D99 1.43088 0.00000 -0.00107 -0.00713 -0.00819 1.42269 D100 -0.67182 -0.00004 -0.00110 -0.00749 -0.00859 -0.68041 D101 -3.13270 -0.00013 -0.00020 -0.00200 -0.00220 -3.13490 D102 0.02624 -0.00001 0.00054 -0.00201 -0.00147 0.02478 D103 -0.01127 -0.00025 -0.00029 -0.00217 -0.00246 -0.01372 D104 -3.13551 -0.00013 0.00045 -0.00218 -0.00173 -3.13723 D105 0.02335 0.00007 -0.00036 -0.00128 -0.00164 0.02170 D106 -3.13533 -0.00004 -0.00109 -0.00127 -0.00236 -3.13769 D107 -3.10914 0.00022 0.00022 -0.00054 -0.00032 -3.10945 D108 0.01538 0.00011 -0.00051 -0.00053 -0.00104 0.01434 Item Value Threshold Converged? Maximum Force 0.003094 0.002500 NO RMS Force 0.000424 0.001667 YES Maximum Displacement 0.581041 0.010000 NO RMS Displacement 0.154990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880619 0.000000 3 P 2.897067 4.018063 0.000000 4 O 1.655881 1.634138 3.308349 0.000000 5 O 1.629035 3.252404 1.663097 2.547851 0.000000 6 O 4.084421 1.582376 5.317635 2.545778 4.726108 7 O 1.564963 4.097862 3.201366 2.532131 2.578860 8 O 3.145341 1.583646 4.908585 2.549245 3.679243 9 O 4.032637 5.401406 1.591672 4.784397 2.571923 10 O 3.747116 3.647491 1.572628 3.562370 2.537200 11 O 8.771046 7.049982 9.246253 7.200328 9.443964 12 O 7.033689 5.691177 6.962132 5.573848 7.455749 13 O 5.415484 3.998784 6.589655 3.896196 6.364432 14 O 1.477668 3.315642 4.143424 2.578067 2.572720 15 O 3.558146 1.493992 3.520202 2.577869 3.207805 16 O 3.084997 4.521445 1.486118 3.389476 2.566312 17 O 9.356258 7.950203 10.539065 7.923142 10.403879 18 N 10.169073 8.855975 12.265027 9.030295 11.506427 19 N 7.400507 5.920967 8.892336 5.977498 8.516878 20 N 9.509156 8.119963 11.216362 8.194367 10.740946 21 C 5.125221 2.665239 5.770825 3.488953 5.569581 22 C 6.800693 5.350694 7.896185 5.302860 7.757010 23 C 5.284442 3.511794 5.864061 3.664571 5.881128 24 C 7.570006 5.716991 8.223953 5.965147 8.271963 25 C 6.740389 4.917527 6.962045 5.142997 7.210634 26 C 8.767768 7.342548 10.228369 7.371545 9.905984 27 C 9.120971 7.751106 11.074038 7.895941 10.412456 28 C 6.903521 5.421474 8.728696 5.578168 8.109400 29 C 7.840306 6.443676 9.881351 6.642456 9.124105 30 H 2.128902 4.337171 2.625836 2.813022 2.572887 31 H 2.582329 2.174360 4.738356 2.509456 3.293400 32 H 4.517829 5.534356 2.166912 5.190417 2.921757 33 H 3.513548 2.752704 2.206910 3.011283 2.570804 34 H 9.162883 7.545101 9.874398 7.627058 9.971784 35 H 7.938275 6.570187 7.928237 6.471661 8.416484 36 H 11.017198 9.743162 13.063029 9.866199 12.363709 37 H 10.112973 8.899605 12.368241 9.082726 11.487559 38 H 5.269214 2.745581 5.388432 3.720762 5.385000 39 H 6.031712 3.439066 6.819492 4.417458 6.531496 40 H 7.118783 6.041166 8.140886 5.730141 8.111661 41 H 4.652603 3.352532 4.967724 3.137937 5.156392 42 H 7.864628 5.710222 8.625738 6.228533 8.546780 43 H 7.186716 5.088729 7.135522 5.580760 7.456731 44 H 5.897635 4.367963 7.760647 4.566487 7.077925 45 H 7.749606 6.420752 9.980673 6.684126 9.061651 6 7 8 9 10 6 O 0.000000 7 O 5.020042 0.000000 8 O 2.473698 4.579660 0.000000 9 O 6.800609 4.251439 6.070517 0.000000 10 O 4.854539 4.402201 4.721523 2.505941 0.000000 11 O 5.720557 8.832440 8.179665 10.779016 8.720790 12 O 4.820614 6.970478 7.113652 8.427756 6.486499 13 O 2.778905 5.597622 4.985532 8.181218 6.389423 14 O 4.460516 2.632127 2.818100 5.032288 4.876701 15 O 2.585442 4.742152 2.639721 4.764861 2.624189 16 O 5.543685 2.665387 5.564221 2.562788 2.664809 17 O 6.513309 9.312843 8.726836 12.122866 10.294933 18 N 7.489946 10.430834 8.818446 13.799036 12.170021 19 N 4.476744 7.565182 6.531764 10.480600 8.688028 20 N 6.659949 9.622410 8.491043 12.797597 11.055291 21 C 1.450243 5.861805 3.828160 7.279070 5.068135 22 C 4.007730 6.876635 6.285797 9.485140 7.645422 23 C 2.446538 5.611015 4.806402 7.433511 5.395696 24 C 4.338668 7.778255 6.794810 9.783292 7.695721 25 C 3.810083 6.964614 6.232275 8.480800 6.341763 26 C 5.881933 8.832949 7.936612 11.818194 10.025308 27 C 6.344602 9.359194 7.883131 12.628771 10.951683 28 C 4.019195 7.238018 5.726040 10.287668 8.575743 29 C 5.097192 8.203495 6.479856 11.412378 9.769250 30 H 5.267667 1.006310 5.086248 3.690117 3.901319 31 H 3.208856 4.030490 0.991954 5.800907 4.857547 32 H 6.983304 4.992999 6.114014 0.972395 2.525034 33 H 3.946981 4.420040 3.874456 3.342458 1.014135 34 H 6.154442 9.169371 8.564637 11.430519 9.447063 35 H 5.580750 7.826463 7.942446 9.386199 7.455844 36 H 8.351889 11.196059 9.773123 14.610289 12.975951 37 H 7.624772 10.430492 8.685521 13.865148 12.325831 38 H 2.089177 6.079609 4.041692 6.810842 4.437377 39 H 2.025295 6.821848 4.300769 8.305408 6.058636 40 H 4.844210 6.951939 7.035200 9.709824 8.027851 41 H 2.766778 4.820465 4.794947 6.533100 4.627849 42 H 4.221199 8.264938 6.633909 10.175765 7.984251 43 H 4.050298 7.566471 6.412752 8.587442 6.286854 44 H 3.022405 6.349947 4.654468 9.302821 7.613735 45 H 5.204257 8.227848 6.191579 11.460339 9.907192 11 12 13 14 15 11 O 0.000000 12 O 2.632555 0.000000 13 O 3.576493 3.078420 0.000000 14 O 9.561632 8.107974 6.058815 0.000000 15 O 7.430528 5.803363 4.867711 4.220276 0.000000 16 O 8.732622 6.362803 6.169389 4.515497 4.322217 17 O 2.701149 4.744378 4.060451 9.867558 8.761717 18 N 6.793791 8.463309 6.186796 10.003762 10.073500 19 N 3.320600 4.438954 2.346054 7.757821 6.911857 20 N 4.653914 6.481854 4.721314 9.678947 9.183248 21 C 4.581717 3.693238 2.426873 5.746324 3.041672 22 C 2.482896 2.984434 1.410343 7.420846 6.143320 23 C 3.611854 2.397546 1.442246 6.119837 3.966953 24 C 1.402189 2.413694 2.368984 8.283736 6.187327 25 C 2.400176 1.410408 2.384165 7.639295 5.113666 26 C 3.385340 5.140574 3.654290 9.120284 8.297840 27 C 5.552507 7.113856 4.856672 9.096855 8.926510 28 C 4.549610 5.368071 2.663986 7.019507 6.586628 29 C 5.562523 6.673118 4.019905 7.747408 7.677614 30 H 8.710039 6.630530 5.717947 3.439161 4.710183 31 H 8.801139 7.636450 5.434428 1.913413 3.227167 32 H 11.159286 8.854192 8.612961 5.368208 4.718216 33 H 8.148088 6.100761 5.732215 4.516918 1.613803 34 H 0.988704 3.413662 3.811205 9.869791 8.077677 35 H 2.012607 0.977852 3.577442 8.976498 6.725297 36 H 7.046377 8.892563 6.838381 10.902972 10.936832 37 H 7.601183 9.102025 6.604771 9.803432 10.180731 38 H 5.100382 3.887525 3.376367 5.999092 2.540292 39 H 4.360244 4.114367 2.747706 6.485668 3.856186 40 H 2.573488 2.939196 2.074747 7.832704 6.818624 41 H 4.318194 2.445159 2.057773 5.687825 3.680937 42 H 2.082512 3.348998 2.823424 8.437050 6.183479 43 H 2.891278 2.079942 3.295008 8.078859 5.017254 44 H 4.878117 5.187522 2.217515 6.001248 5.586681 45 H 6.543072 7.482524 4.649642 7.454864 7.724920 16 17 18 19 20 16 O 0.000000 17 O 9.929014 0.000000 18 N 11.935810 4.574758 0.000000 19 N 8.457155 2.286226 4.057038 0.000000 20 N 10.745291 2.288978 2.286660 2.386175 0.000000 21 C 5.878075 5.855121 7.592264 4.150216 6.409441 22 C 7.386371 2.680065 5.531547 1.478963 3.709797 23 C 5.584862 4.946859 7.401699 3.518450 5.884993 24 C 7.832595 3.007588 6.340057 2.539566 4.426485 25 C 6.610732 4.434061 7.659335 3.701822 5.846664 26 C 9.711486 1.239479 3.541819 1.425937 1.354415 27 C 10.715304 3.476331 1.358808 2.698497 1.326098 28 C 8.438118 3.527538 3.624445 1.359763 2.768984 29 C 9.626399 4.027826 2.417335 2.364366 2.425805 30 H 1.756669 9.430245 10.961257 7.823319 9.968768 31 H 5.355928 9.206267 9.157112 6.994719 8.909975 32 H 3.392989 12.590112 14.184551 10.901649 13.229927 33 H 3.200412 9.663669 11.361767 7.969048 10.316497 34 H 9.306150 1.781269 6.092290 2.957733 3.875163 35 H 7.283792 4.262269 8.330200 4.435669 6.220831 36 H 12.663819 4.631780 1.010534 4.596999 2.439328 37 H 12.099452 5.474239 1.008156 4.664749 3.202766 38 H 5.656526 6.718918 8.642354 5.173189 7.423333 39 H 6.966353 5.505702 6.998700 3.838817 5.899083 40 H 7.440467 2.523721 5.884501 2.083663 3.909698 41 H 4.561633 5.693444 8.234922 4.340878 6.714988 42 H 8.402636 3.311194 5.994266 2.618042 4.300026 43 H 6.962776 5.183870 8.297166 4.509720 6.555329 44 H 7.561961 4.359129 4.558813 2.073785 3.848515 45 H 9.832705 5.110913 2.705449 3.350482 3.404820 21 22 23 24 25 21 C 0.000000 22 C 3.390328 0.000000 23 C 1.524986 2.351568 0.000000 24 C 3.255761 1.547837 2.399282 0.000000 25 C 2.544998 2.392121 1.534409 1.540679 0.000000 26 C 5.448984 2.470983 4.741173 3.168095 4.580028 27 C 6.355745 4.173732 6.073226 5.028380 6.322415 28 C 4.104952 2.486564 3.871773 3.544373 4.466418 29 C 5.318028 3.734388 5.219651 4.707856 5.763952 30 H 5.901150 6.964236 5.543332 7.736225 6.776849 31 H 4.599154 6.769248 5.383542 7.433846 6.871800 32 H 7.455491 9.927756 7.780964 10.130678 8.806737 33 H 4.211496 7.006313 4.735897 7.040252 5.756884 34 H 5.162259 2.490338 4.184551 1.917414 3.200427 35 H 4.414131 3.080283 3.147043 2.335344 1.909409 36 H 8.359397 6.031121 8.059133 6.783010 8.180209 37 H 7.903825 6.132936 7.832289 7.021050 8.250256 38 H 1.093734 4.294201 2.168907 3.905528 2.876878 39 H 1.092726 3.360333 2.179087 3.033228 2.764780 40 H 4.261438 1.095722 2.982603 2.177019 2.871714 41 H 2.162980 3.094014 1.094669 3.286588 2.169582 42 H 3.153958 2.169198 2.821243 1.102480 2.185415 43 H 2.621834 3.353359 2.201871 2.202710 1.101648 44 H 3.349424 2.634769 3.309923 3.667220 4.228405 45 H 5.672519 4.615793 5.789849 5.586116 6.510514 26 27 28 29 30 26 C 0.000000 27 C 2.324057 0.000000 28 C 2.426059 2.376797 0.000000 29 C 2.791088 1.431519 1.361435 0.000000 30 H 9.071370 9.822868 7.651004 8.716157 0.000000 31 H 8.392656 8.261329 6.150054 6.849361 4.663438 32 H 12.262468 13.026021 10.666560 11.776991 4.518642 33 H 9.329157 10.163441 7.790009 8.956717 4.097555 34 H 2.653272 4.904890 4.273242 5.127420 9.120850 35 H 4.870383 7.010426 5.538710 6.765344 7.504278 36 H 3.791429 2.029121 4.402078 3.313276 11.695566 37 H 4.372326 2.064730 3.969004 2.630442 11.038272 38 H 6.420640 7.411696 5.190756 6.391510 5.989541 39 H 5.040042 5.816483 3.751128 4.843396 6.929724 40 H 2.636466 4.563161 3.200888 4.328380 6.978017 41 H 5.550792 6.905527 4.670302 6.019974 4.622083 42 H 3.240797 4.753292 3.368920 4.396152 8.298779 43 H 5.344100 6.999034 5.180962 6.424507 7.335783 44 H 3.377935 3.394855 1.082371 2.157417 6.785961 45 H 3.874014 2.210225 2.131539 1.083132 8.838067 31 32 33 34 35 31 H 0.000000 32 H 5.911115 0.000000 33 H 4.153837 3.311410 0.000000 34 H 9.143254 11.847463 8.857687 0.000000 35 H 8.480734 9.820574 7.068359 2.777354 0.000000 36 H 10.109992 15.022559 12.188738 6.251175 8.658754 37 H 8.963163 14.234456 11.504084 6.952865 9.051557 38 H 4.848399 6.891427 3.585811 5.813921 4.670774 39 H 5.147562 8.432739 5.160343 4.872425 4.653274 40 H 7.419999 10.237104 7.497960 2.431339 2.881022 41 H 5.240093 6.952694 4.110085 4.914961 3.356342 42 H 7.361543 10.439482 7.229492 2.452938 3.317055 43 H 7.149781 8.804194 5.673937 3.797237 2.490661 44 H 5.082307 9.656455 6.811718 4.802964 5.545135 45 H 6.503273 11.787570 9.067569 6.166491 7.663211 36 37 38 39 40 36 H 0.000000 37 H 1.731209 0.000000 38 H 9.401205 8.958851 0.000000 39 H 7.762308 7.332133 1.783759 0.000000 40 H 6.257760 6.533787 5.088933 4.376173 0.000000 41 H 8.888179 8.631113 2.474820 3.080393 3.435755 42 H 6.491986 6.643701 3.817340 2.571638 3.041908 43 H 8.832479 8.881662 2.598768 2.702964 3.925395 44 H 5.399315 4.754827 4.437268 3.150864 3.443211 45 H 3.700734 2.501577 6.722853 5.206506 5.255448 41 42 43 44 45 41 H 0.000000 42 H 3.861266 0.000000 43 H 2.791711 2.434876 0.000000 44 H 4.028667 3.515206 4.901883 0.000000 45 H 6.543451 5.202720 7.116329 2.517083 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.296967 -1.558575 -0.873997 2 15 0 1.684792 -0.746101 1.370718 3 15 0 4.898128 0.820671 -0.463546 4 8 0 1.998491 -0.755440 -0.233001 5 8 0 4.545599 -0.779024 -0.176162 6 8 0 0.124730 -0.501236 1.471519 7 8 0 3.270245 -1.155088 -2.385816 8 8 0 1.831468 -2.257624 1.819850 9 8 0 6.488587 0.876397 -0.491066 10 8 0 4.496484 1.525741 0.883568 11 8 0 -4.028117 3.173356 0.065812 12 8 0 -1.494035 3.578975 -0.520917 13 8 0 -1.683658 0.509608 -0.380572 14 8 0 3.263389 -2.986504 -0.495323 15 8 0 2.515525 0.279557 2.070663 16 8 0 4.287514 1.226713 -1.756152 17 8 0 -5.615141 1.285333 -1.035521 18 7 0 -6.733199 -3.055810 -0.122925 19 7 0 -3.943757 -0.119164 -0.356776 20 7 0 -6.185488 -0.892543 -0.622029 21 6 0 -0.455425 0.809673 1.690929 22 6 0 -2.995587 0.999917 -0.546415 23 6 0 -0.873722 1.439950 0.366784 24 6 0 -3.163155 2.149130 0.476831 25 6 0 -1.726941 2.700858 0.557933 26 6 0 -5.304334 0.133011 -0.701065 27 6 0 -5.784335 -2.086948 -0.208495 28 6 0 -3.540314 -1.350019 0.056968 29 6 0 -4.431701 -2.373669 0.162207 30 1 0 3.582178 -0.204208 -2.491578 31 1 0 2.329533 -2.812521 1.165639 32 1 0 6.886505 0.873019 0.396177 33 1 0 3.736237 1.089229 1.393424 34 1 0 -4.792481 2.714179 -0.361318 35 1 0 -2.356953 4.010273 -0.680760 36 1 0 -7.638687 -2.849161 -0.521130 37 1 0 -6.473049 -4.023467 -0.011837 38 1 0 0.263810 1.446807 2.213438 39 1 0 -1.315506 0.627304 2.339814 40 1 0 -3.148738 1.383829 -1.561188 41 1 0 0.008948 1.671151 -0.237980 42 1 0 -3.465628 1.718488 1.445603 43 1 0 -1.530942 3.194846 1.522913 44 1 0 -2.485745 -1.449573 0.279458 45 1 0 -4.116246 -3.355049 0.494706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2610756 0.0651253 0.0583725 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3810.3691568089 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31357030 A.U. after 12 cycles Convg = 0.7179D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004230266 RMS 0.000675199 Step number 70 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.59D-01 RLast= 3.83D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00190 0.00294 0.00438 0.00515 0.00709 Eigenvalues --- 0.00949 0.01024 0.01199 0.01407 0.01763 Eigenvalues --- 0.02185 0.02322 0.02529 0.02607 0.02644 Eigenvalues --- 0.02854 0.02905 0.03046 0.03232 0.03373 Eigenvalues --- 0.03713 0.03758 0.04144 0.04454 0.04834 Eigenvalues --- 0.05157 0.05333 0.05517 0.05834 0.05917 Eigenvalues --- 0.05986 0.06188 0.06404 0.06790 0.07320 Eigenvalues --- 0.07458 0.07859 0.09162 0.12015 0.12127 Eigenvalues --- 0.12592 0.14037 0.14065 0.14375 0.14594 Eigenvalues --- 0.15253 0.15614 0.15799 0.15912 0.15993 Eigenvalues --- 0.15999 0.16048 0.16177 0.16386 0.16672 Eigenvalues --- 0.17003 0.17372 0.17643 0.18325 0.18815 Eigenvalues --- 0.18903 0.19515 0.19720 0.20199 0.20649 Eigenvalues --- 0.21979 0.22524 0.22899 0.23084 0.23482 Eigenvalues --- 0.23869 0.24521 0.24896 0.25002 0.25198 Eigenvalues --- 0.26241 0.27382 0.29089 0.29894 0.30153 Eigenvalues --- 0.31927 0.33740 0.33981 0.34231 0.34326 Eigenvalues --- 0.34355 0.34580 0.36284 0.38003 0.38816 Eigenvalues --- 0.39401 0.42507 0.44252 0.44821 0.47841 Eigenvalues --- 0.48509 0.49256 0.50018 0.51452 0.52446 Eigenvalues --- 0.53059 0.54207 0.55787 0.57037 0.60391 Eigenvalues --- 0.61066 0.61727 0.63891 0.67637 0.71696 Eigenvalues --- 0.72761 0.76563 0.77036 0.78057 0.80505 Eigenvalues --- 0.80927 0.88545 0.91642 0.92608 0.96455 Eigenvalues --- 0.97267 0.99266 0.99894 1.00376 1.03045 Eigenvalues --- 1.10067 1.14302 2.38714 5.873991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.62251 0.06450 0.31299 Cosine: 0.864 > 0.840 Length: 1.614 GDIIS step was calculated using 3 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.12438189 RMS(Int)= 0.00210651 Iteration 2 RMS(Cart)= 0.01035832 RMS(Int)= 0.00002672 Iteration 3 RMS(Cart)= 0.00004181 RMS(Int)= 0.00002451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12916 -0.00423 -0.00683 -0.00200 -0.00883 3.12033 R2 3.07843 0.00032 -0.00086 0.00007 -0.00079 3.07764 R3 2.95735 0.00240 0.00220 0.00262 0.00483 2.96218 R4 2.79239 0.00023 0.00047 0.00000 0.00048 2.79287 R5 3.08807 0.00274 0.00436 -0.00020 0.00416 3.09223 R6 2.99026 0.00081 0.00048 0.00107 0.00155 2.99181 R7 2.99266 0.00008 0.00036 0.00009 0.00045 2.99311 R8 2.82324 -0.00079 -0.00106 -0.00005 -0.00111 2.82213 R9 3.14280 -0.00056 -0.00542 0.00206 -0.00336 3.13943 R10 3.00783 0.00091 -0.00011 0.00072 0.00062 3.00844 R11 2.97184 0.00020 0.00263 0.00041 0.00304 2.97487 R12 2.80836 -0.00025 -0.00042 -0.00035 -0.00077 2.80759 R13 2.74056 0.00053 0.00185 0.00028 0.00213 2.74270 R14 1.90165 -0.00137 -0.00216 -0.00156 -0.00371 1.89794 R15 1.87452 -0.00010 0.00088 -0.00023 0.00064 1.87516 R16 1.83756 -0.00001 -0.00004 -0.00003 -0.00006 1.83750 R17 1.91644 -0.00066 -0.00421 0.00043 -0.00378 1.91266 R18 2.64975 0.00017 -0.00019 -0.00010 -0.00029 2.64946 R19 1.86838 -0.00070 -0.00059 -0.00012 -0.00071 1.86767 R20 2.66529 -0.00033 -0.00027 -0.00048 -0.00076 2.66453 R21 1.84787 -0.00015 -0.00016 -0.00007 -0.00023 1.84764 R22 2.66516 0.00023 -0.00015 0.00046 0.00033 2.66549 R23 2.72545 -0.00010 -0.00065 0.00015 -0.00049 2.72496 R24 2.34228 -0.00049 -0.00013 -0.00003 -0.00017 2.34211 R25 2.56778 0.00004 -0.00003 0.00008 0.00005 2.56783 R26 1.90963 -0.00002 -0.00004 0.00002 -0.00002 1.90961 R27 1.90514 -0.00003 -0.00005 0.00003 -0.00002 1.90511 R28 2.79484 0.00024 0.00152 0.00036 0.00188 2.79671 R29 2.69463 -0.00035 -0.00033 -0.00056 -0.00089 2.69374 R30 2.56958 -0.00013 0.00013 -0.00015 -0.00001 2.56957 R31 2.55947 0.00036 0.00044 0.00008 0.00052 2.55999 R32 2.50596 -0.00007 -0.00009 0.00001 -0.00009 2.50588 R33 2.88181 0.00014 -0.00086 -0.00019 -0.00104 2.88076 R34 2.06686 0.00002 -0.00034 0.00024 -0.00010 2.06676 R35 2.06495 -0.00010 0.00038 -0.00011 0.00027 2.06523 R36 2.92499 -0.00035 0.00125 -0.00000 0.00125 2.92624 R37 2.07061 -0.00015 -0.00011 0.00002 -0.00009 2.07053 R38 2.89961 0.00007 -0.00045 0.00015 -0.00031 2.89930 R39 2.06862 -0.00008 -0.00034 -0.00013 -0.00047 2.06815 R40 2.91146 -0.00002 0.00010 0.00048 0.00056 2.91202 R41 2.08339 -0.00012 -0.00030 -0.00009 -0.00040 2.08299 R42 2.08181 0.00006 -0.00008 0.00012 0.00004 2.08185 R43 2.70518 0.00002 -0.00001 -0.00005 -0.00007 2.70511 R44 2.57274 -0.00006 -0.00004 -0.00004 -0.00008 2.57266 R45 2.04539 0.00005 0.00007 -0.00015 -0.00008 2.04531 R46 2.04682 0.00006 0.00004 0.00002 0.00006 2.04688 A1 1.77534 0.00245 0.00429 0.00065 0.00494 1.78028 A2 1.80855 0.00077 0.00179 -0.00195 -0.00017 1.80837 A3 1.93016 -0.00148 0.00061 0.00254 0.00315 1.93331 A4 1.87920 -0.00197 -0.00463 0.00025 -0.00437 1.87483 A5 1.94988 0.00040 0.00008 -0.00041 -0.00032 1.94955 A6 2.09015 0.00023 -0.00113 -0.00091 -0.00204 2.08812 A7 1.82622 0.00001 -0.00537 -0.00257 -0.00794 1.81828 A8 1.82874 -0.00098 -0.00275 0.00084 -0.00191 1.82683 A9 1.93581 0.00084 -0.00090 -0.00042 -0.00132 1.93449 A10 1.79358 0.00040 0.00396 0.00301 0.00699 1.80056 A11 1.99558 -0.00010 0.00311 -0.00025 0.00287 1.99845 A12 2.06109 -0.00024 0.00091 -0.00065 0.00027 2.06136 A13 1.82190 -0.00083 0.00036 -0.00135 -0.00099 1.82091 A14 1.80194 0.00198 0.00318 0.00032 0.00349 1.80543 A15 1.90288 -0.00046 -0.00177 0.00013 -0.00164 1.90124 A16 1.82794 -0.00057 -0.00310 -0.00197 -0.00507 1.82287 A17 1.96705 0.00055 0.00412 0.00094 0.00506 1.97210 A18 2.11487 -0.00063 -0.00247 0.00147 -0.00100 2.11387 A19 2.13318 -0.00072 -0.00085 0.00287 0.00202 2.13519 A20 2.15165 0.00318 0.00887 -0.00592 0.00295 2.15461 A21 2.14589 -0.00154 0.00070 -0.00857 -0.00787 2.13802 A22 1.91757 -0.00015 0.00119 -0.00253 -0.00133 1.91623 A23 1.97510 -0.00029 -0.00077 -0.00108 -0.00184 1.97326 A24 1.97469 -0.00037 -0.00130 -0.00018 -0.00149 1.97321 A25 2.01433 -0.00061 -0.00149 0.00202 0.00053 2.01486 A26 1.83827 0.00073 -0.00182 0.00080 -0.00103 1.83724 A27 1.82753 0.00014 0.00059 -0.00068 -0.00010 1.82743 A28 1.93807 -0.00014 0.00112 -0.00030 0.00107 1.93914 A29 2.04327 -0.00003 0.00024 -0.00027 -0.00003 2.04324 A30 2.10729 0.00006 0.00048 -0.00035 0.00014 2.10743 A31 2.06113 0.00001 0.00034 -0.00036 -0.00001 2.06112 A32 2.03414 -0.00064 -0.00027 0.00064 0.00037 2.03452 A33 2.13380 0.00042 0.00012 -0.00055 -0.00042 2.13339 A34 2.11373 0.00023 -0.00009 0.00012 0.00003 2.11376 A35 2.09831 -0.00027 -0.00017 -0.00014 -0.00031 2.09801 A36 1.93045 0.00059 -0.00552 -0.00004 -0.00556 1.92489 A37 1.91323 -0.00027 0.00129 -0.00182 -0.00052 1.91271 A38 1.82746 -0.00008 0.00504 0.00337 0.00840 1.83586 A39 1.93310 0.00002 0.00028 -0.00013 0.00015 1.93325 A40 1.94840 -0.00026 0.00004 -0.00155 -0.00152 1.94688 A41 1.90829 -0.00001 -0.00089 0.00031 -0.00057 1.90772 A42 1.89466 0.00020 0.00103 -0.00013 0.00085 1.89552 A43 1.85572 0.00012 0.00188 -0.00109 0.00092 1.85664 A44 1.93985 0.00007 -0.00190 0.00017 -0.00177 1.93808 A45 1.99065 -0.00017 -0.00097 0.00157 0.00055 1.99120 A46 1.86948 0.00007 -0.00035 -0.00014 -0.00047 1.86900 A47 1.91449 -0.00029 0.00023 -0.00037 -0.00016 1.91433 A48 1.91492 0.00029 0.00275 0.00014 0.00286 1.91779 A49 1.85706 0.00003 -0.00108 -0.00038 -0.00138 1.85568 A50 1.87841 -0.00013 -0.00128 0.00028 -0.00103 1.87738 A51 1.96491 -0.00022 -0.00077 -0.00012 -0.00093 1.96398 A52 1.92391 0.00002 -0.00112 0.00021 -0.00089 1.92302 A53 1.92158 0.00002 0.00150 -0.00013 0.00136 1.92294 A54 1.99910 -0.00017 -0.00079 0.00066 -0.00017 1.99893 A55 1.90593 -0.00016 -0.00107 -0.00057 -0.00167 1.90426 A56 1.95374 0.00021 -0.00003 0.00042 0.00041 1.95416 A57 1.77191 0.00001 0.00129 -0.00140 -0.00001 1.77191 A58 1.89715 -0.00004 0.00077 -0.00053 0.00023 1.89738 A59 1.92770 0.00014 -0.00006 0.00131 0.00123 1.92893 A60 1.90129 -0.00003 -0.00044 0.00042 -0.00003 1.90126 A61 1.91413 -0.00008 0.00055 -0.00062 -0.00008 1.91405 A62 1.94064 0.00008 0.00035 -0.00007 0.00028 1.94092 A63 1.79007 -0.00002 -0.00006 -0.00033 -0.00033 1.78974 A64 1.95916 0.00006 0.00009 0.00037 0.00043 1.95959 A65 1.95254 -0.00002 -0.00051 0.00021 -0.00033 1.95221 A66 2.05876 -0.00028 0.00063 0.00026 0.00089 2.05965 A67 2.16104 0.00029 -0.00072 -0.00024 -0.00096 2.16008 A68 2.06322 0.00001 0.00014 0.00001 0.00015 2.06336 A69 2.03824 -0.00003 -0.00000 0.00009 0.00009 2.03833 A70 2.09521 -0.00013 -0.00005 -0.00011 -0.00016 2.09504 A71 2.14956 0.00016 0.00006 0.00001 0.00007 2.14963 A72 2.10583 -0.00014 0.00006 -0.00002 0.00004 2.10587 A73 2.02071 -0.00005 0.00019 -0.00040 -0.00021 2.02050 A74 2.15661 0.00019 -0.00025 0.00042 0.00018 2.15678 A75 2.03538 0.00000 -0.00000 -0.00008 -0.00009 2.03529 A76 2.13668 -0.00006 -0.00002 -0.00019 -0.00021 2.13647 A77 2.11098 0.00006 0.00004 0.00028 0.00032 2.11130 D1 -1.08837 -0.00231 -0.01244 -0.01195 -0.02440 -1.11276 D2 -3.03736 -0.00128 -0.00951 -0.01182 -0.02133 -3.05869 D3 0.98499 -0.00117 -0.00972 -0.01094 -0.02066 0.96433 D4 -1.13589 -0.00160 0.00166 0.01904 0.02069 -1.11520 D5 0.75908 -0.00040 0.00382 0.01724 0.02106 0.78015 D6 3.08806 -0.00143 -0.00152 0.01589 0.01437 3.10243 D7 1.28852 0.00077 0.00887 -0.01482 -0.00594 1.28258 D8 -0.58335 -0.00156 0.00505 -0.01483 -0.00979 -0.59315 D9 -2.83507 -0.00039 0.01044 -0.01370 -0.00326 -2.83833 D10 -2.69454 0.00017 -0.00903 0.00746 -0.00156 -2.69610 D11 -0.81374 0.00026 -0.00758 0.01013 0.00255 -0.81119 D12 1.42855 -0.00020 -0.00892 0.00964 0.00072 1.42927 D13 -1.68561 -0.00055 -0.08380 -0.01603 -0.09983 -1.78543 D14 2.69103 0.00037 -0.08040 -0.01716 -0.09757 2.59345 D15 0.43561 0.00044 -0.08683 -0.01847 -0.10528 0.33033 D16 0.30782 -0.00020 0.01858 -0.00019 0.01839 0.32621 D17 2.21248 -0.00037 0.01323 -0.00162 0.01162 2.22410 D18 -1.85651 -0.00033 0.02141 0.00011 0.02152 -1.83500 D19 -2.47995 -0.00074 -0.01985 -0.00515 -0.02501 -2.50496 D20 1.89603 -0.00055 -0.01774 -0.00266 -0.02040 1.87563 D21 -0.37404 -0.00079 -0.01573 -0.00473 -0.02046 -0.39450 D22 -1.37656 -0.00090 -0.03260 0.03062 -0.00199 -1.37855 D23 0.51153 0.00076 -0.03010 0.02978 -0.00033 0.51121 D24 2.84409 -0.00012 -0.03283 0.03081 -0.00201 2.84208 D25 -0.53109 -0.00119 0.01099 -0.02986 -0.01887 -0.54997 D26 -2.43378 -0.00080 0.01053 -0.02784 -0.01731 -2.45109 D27 1.60281 -0.00051 0.00971 -0.02844 -0.01872 1.58409 D28 1.68261 0.00003 0.13381 0.01614 0.14995 1.83256 D29 -0.45392 -0.00020 0.13622 0.01755 0.15377 -0.30015 D30 -2.49933 -0.00002 0.13389 0.01626 0.15016 -2.34917 D31 0.72533 -0.00048 0.01449 -0.00179 0.01266 0.73799 D32 2.69843 -0.00067 0.01496 -0.00351 0.01148 2.70992 D33 -1.44453 -0.00046 0.01411 -0.00196 0.01215 -1.43239 D34 2.53256 -0.00011 -0.00403 -0.00453 -0.00853 2.52403 D35 0.58612 -0.00003 -0.00401 -0.00404 -0.00808 0.57804 D36 -1.58258 -0.00001 -0.00399 -0.00382 -0.00781 -1.59039 D37 -2.42542 0.00013 0.02145 -0.00829 0.01316 -2.41226 D38 -0.27661 0.00011 0.02200 -0.00712 0.01485 -0.26176 D39 1.80600 -0.00012 0.02236 -0.00814 0.01423 1.82024 D40 2.01782 -0.00023 -0.02033 0.00418 -0.01614 2.00168 D41 -0.11239 -0.00014 -0.02032 0.00448 -0.01582 -0.12821 D42 -2.17176 -0.00012 -0.02087 0.00468 -0.01618 -2.18794 D43 0.17193 0.00002 -0.00196 0.00039 -0.00158 0.17036 D44 -2.98881 -0.00014 -0.00180 -0.00002 -0.00181 -2.99062 D45 2.90886 0.00010 0.00101 -0.00234 -0.00133 2.90753 D46 -0.25188 -0.00006 0.00117 -0.00274 -0.00157 -0.25344 D47 -2.96741 -0.00086 -0.01062 -0.00231 -0.01288 -2.98029 D48 1.25053 -0.00105 -0.01310 -0.00183 -0.01497 1.23555 D49 -0.87129 -0.00062 -0.01252 -0.00226 -0.01478 -0.88607 D50 0.11577 -0.00067 -0.01493 0.00176 -0.01312 0.10265 D51 -1.94948 -0.00086 -0.01741 0.00224 -0.01521 -1.96469 D52 2.21189 -0.00043 -0.01683 0.00182 -0.01502 2.19687 D53 -0.09172 0.00023 0.00224 -0.00217 0.00008 -0.09164 D54 3.06922 -0.00070 -0.00165 -0.00366 -0.00531 3.06391 D55 3.10757 0.00004 0.00650 -0.00617 0.00033 3.10790 D56 -0.01468 -0.00088 0.00260 -0.00766 -0.00506 -0.01974 D57 -3.08890 0.00031 0.00173 0.00067 0.00240 -3.08650 D58 0.04304 0.00014 0.00265 0.00047 0.00311 0.04615 D59 -0.00834 0.00047 -0.00278 0.00494 0.00216 -0.00618 D60 3.12360 0.00030 -0.00187 0.00474 0.00287 3.12647 D61 -3.09821 -0.00029 -0.00468 0.00340 -0.00129 -3.09950 D62 0.02281 0.00069 -0.00053 0.00499 0.00446 0.02727 D63 3.11272 -0.00029 -0.00116 -0.00024 -0.00140 3.11132 D64 -0.00907 -0.00012 -0.00133 0.00018 -0.00115 -0.01022 D65 0.88858 0.00004 0.01121 0.00778 0.01896 0.90754 D66 2.95309 0.00012 0.01120 0.00732 0.01855 2.97164 D67 -1.17705 0.00001 0.01178 0.00723 0.01900 -1.15804 D68 3.01344 0.00011 0.00933 0.00536 0.01466 3.02810 D69 -1.20523 0.00019 0.00932 0.00491 0.01425 -1.19098 D70 0.94782 0.00008 0.00989 0.00481 0.01470 0.96252 D71 -1.13882 -0.00007 0.00841 0.00459 0.01297 -1.12585 D72 0.92569 0.00001 0.00840 0.00413 0.01257 0.93826 D73 3.07874 -0.00010 0.00897 0.00404 0.01302 3.09176 D74 2.59431 -0.00031 -0.01543 0.00540 -0.01001 2.58430 D75 0.54319 -0.00004 -0.01459 0.00663 -0.00794 0.53525 D76 -1.48927 -0.00019 -0.01544 0.00604 -0.00941 -1.49868 D77 -1.60152 -0.00007 -0.01343 0.00543 -0.00800 -1.60951 D78 2.63054 0.00019 -0.01260 0.00667 -0.00592 2.62462 D79 0.59808 0.00004 -0.01345 0.00607 -0.00739 0.59069 D80 0.49522 -0.00031 -0.01438 0.00604 -0.00835 0.48688 D81 -1.55590 -0.00004 -0.01354 0.00727 -0.00627 -1.56218 D82 2.69482 -0.00019 -0.01439 0.00667 -0.00774 2.68708 D83 -1.57779 0.00019 0.00967 0.00075 0.01041 -1.56738 D84 0.44980 0.00008 0.01008 0.00006 0.01015 0.45995 D85 2.54832 0.00007 0.00948 0.00029 0.00978 2.55810 D86 2.60719 -0.00005 0.00743 0.00090 0.00833 2.61552 D87 -1.64841 -0.00016 0.00784 0.00021 0.00807 -1.64034 D88 0.45011 -0.00017 0.00725 0.00044 0.00769 0.45781 D89 0.45284 0.00006 0.00832 0.00081 0.00913 0.46197 D90 2.48043 -0.00005 0.00873 0.00012 0.00887 2.48930 D91 -1.70423 -0.00006 0.00814 0.00035 0.00850 -1.69574 D92 -0.68644 0.00017 0.00287 -0.00371 -0.00084 -0.68728 D93 -2.70477 0.00025 0.00318 -0.00376 -0.00060 -2.70537 D94 1.47531 0.00020 0.00336 -0.00410 -0.00075 1.47456 D95 1.43103 -0.00009 0.00217 -0.00394 -0.00178 1.42924 D96 -0.58731 -0.00002 0.00248 -0.00399 -0.00155 -0.58885 D97 -2.69040 -0.00006 0.00266 -0.00434 -0.00170 -2.69210 D98 -2.84217 -0.00008 0.00368 -0.00473 -0.00104 -2.84320 D99 1.42269 0.00000 0.00399 -0.00478 -0.00080 1.42188 D100 -0.68041 -0.00004 0.00416 -0.00512 -0.00095 -0.68137 D101 -3.13490 -0.00013 0.00100 -0.00254 -0.00154 -3.13644 D102 0.02478 0.00002 0.00010 -0.00303 -0.00293 0.02185 D103 -0.01372 -0.00030 0.00117 -0.00296 -0.00179 -0.01552 D104 -3.13723 -0.00016 0.00027 -0.00345 -0.00318 -3.14041 D105 0.02170 0.00011 0.00092 0.00027 0.00119 0.02289 D106 -3.13769 -0.00003 0.00181 0.00074 0.00255 -3.13514 D107 -3.10945 0.00030 -0.00007 0.00049 0.00042 -3.10904 D108 0.01434 0.00015 0.00082 0.00096 0.00178 0.01612 Item Value Threshold Converged? Maximum Force 0.004230 0.002500 NO RMS Force 0.000675 0.001667 YES Maximum Displacement 0.468533 0.010000 NO RMS Displacement 0.120814 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880046 0.000000 3 P 2.897433 4.029645 0.000000 4 O 1.651208 1.636340 3.301337 0.000000 5 O 1.628618 3.272712 1.661317 2.548989 0.000000 6 O 4.076817 1.583197 5.314367 2.540351 4.737292 7 O 1.567518 4.100496 3.208259 2.530199 2.576436 8 O 3.143323 1.583885 4.927350 2.549317 3.706789 9 O 4.039441 5.411031 1.591999 4.779640 2.569761 10 O 3.741042 3.652496 1.574236 3.548297 2.540521 11 O 8.988688 7.097033 9.424446 7.388487 9.619261 12 O 7.245832 5.765545 7.172787 5.751467 7.656366 13 O 5.663248 4.105368 6.798897 4.123068 6.589180 14 O 1.477921 3.308978 4.142969 2.577120 2.572290 15 O 3.557059 1.493408 3.539984 2.578078 3.227874 16 O 3.089279 4.533077 1.485711 3.386022 2.563004 17 O 9.654884 8.018366 10.784771 8.166498 10.650997 18 N 10.394909 8.889393 12.433629 9.211104 11.684781 19 N 7.655034 5.988290 9.093356 6.194846 8.728389 20 N 9.779279 8.172945 11.426426 8.413393 10.958748 21 C 5.158815 2.661239 5.793804 3.532917 5.598847 22 C 7.065307 5.437018 8.118231 5.533097 7.986377 23 C 5.445905 3.581603 6.010874 3.819714 6.034170 24 C 7.762558 5.760140 8.377377 6.139713 8.426375 25 C 6.897218 4.960715 7.097207 5.287301 7.344822 26 C 9.046921 7.404943 10.450426 7.601403 10.134489 27 C 9.357664 7.794040 11.252519 8.088578 10.601780 28 C 7.116944 5.477122 8.890043 5.762003 8.286230 29 C 8.042450 6.484104 10.030763 6.810917 9.287762 30 H 2.128844 4.341857 2.636195 2.806944 2.570838 31 H 2.577008 2.173603 4.745417 2.509753 3.308269 32 H 4.519675 5.537622 2.166207 5.179819 2.919680 33 H 3.504555 2.755580 2.207187 2.991260 2.581773 34 H 9.416043 7.603522 10.082987 7.841210 10.178355 35 H 8.164269 6.639460 8.145771 6.658394 8.622796 36 H 11.268483 9.782863 13.254536 10.064478 12.563791 37 H 10.320895 8.931175 12.522993 9.247771 11.653882 38 H 5.242259 2.708877 5.352761 3.706833 5.354815 39 H 6.048025 3.401809 6.817210 4.451761 6.529598 40 H 7.446553 6.156901 8.431987 6.001029 8.406755 41 H 4.838852 3.452004 5.164066 3.306870 5.354939 42 H 8.005340 5.720185 8.719910 6.365155 8.643006 43 H 7.271966 5.091658 7.192039 5.666990 7.513906 44 H 6.079114 4.428117 7.897750 4.728569 7.234342 45 H 7.912699 6.449170 10.098633 6.819503 9.194510 6 7 8 9 10 6 O 0.000000 7 O 5.006845 0.000000 8 O 2.481416 4.574240 0.000000 9 O 6.797996 4.267935 6.091806 0.000000 10 O 4.847253 4.405066 4.737915 2.502563 0.000000 11 O 5.722339 9.146288 8.196999 10.945974 8.800290 12 O 4.815112 7.250577 7.169019 8.635071 6.621215 13 O 2.785602 5.890448 5.071725 8.389965 6.528019 14 O 4.457383 2.633019 2.807054 5.038068 4.868671 15 O 2.588040 4.753218 2.639648 4.775928 2.639689 16 O 5.534947 2.676328 5.577289 2.567029 2.665117 17 O 6.509899 9.726858 8.762752 12.370401 10.421513 18 N 7.487575 10.743469 8.818585 13.970611 12.243211 19 N 4.477163 7.900765 6.571604 10.681319 8.795994 20 N 6.657157 9.994642 8.511215 13.010177 11.156508 21 C 1.451373 5.919222 3.810283 7.290523 5.062401 22 C 4.011009 7.218675 6.346702 9.705904 7.776929 23 C 2.442280 5.807543 4.854300 7.572420 5.490316 24 C 4.341615 8.051462 6.808517 9.923549 7.763027 25 C 3.808585 7.183094 6.252766 8.602700 6.407991 26 C 5.878770 9.214809 7.967726 12.041519 10.137924 27 C 6.342890 9.681478 7.894834 12.809609 11.034828 28 C 4.021671 7.510361 5.757859 10.449806 8.660977 29 C 5.097719 8.468783 6.493795 11.563647 9.840916 30 H 5.251913 1.004346 5.085139 3.710497 3.908599 31 H 3.219400 4.022345 0.992293 5.810708 4.860656 32 H 6.977086 5.005393 6.132767 0.972361 2.518079 33 H 3.936867 4.415209 3.894435 3.342775 1.012134 34 H 6.158175 9.528078 8.591640 11.632218 9.547595 35 H 5.575041 8.134829 7.989755 9.601484 7.586229 36 H 8.349408 11.545507 9.778756 14.806838 13.061758 37 H 7.624715 10.713011 8.686969 14.024867 12.394434 38 H 2.089751 6.074213 4.004262 6.761722 4.382047 39 H 2.032709 6.878963 4.236867 8.283734 6.018756 40 H 4.849218 7.371322 7.128672 10.008929 8.215382 41 H 2.751684 5.025293 4.876282 6.725549 4.781130 42 H 4.228247 8.484420 6.610173 10.248917 7.997618 43 H 4.050497 7.710288 6.395337 8.622039 6.281774 44 H 3.029570 6.565534 4.697640 9.441504 7.692557 45 H 5.205839 8.438441 6.195844 11.580965 9.961165 11 12 13 14 15 11 O 0.000000 12 O 2.630875 0.000000 13 O 3.574975 3.070343 0.000000 14 O 9.750376 8.291371 6.287002 0.000000 15 O 7.429308 5.864702 4.947288 4.206627 0.000000 16 O 8.997835 6.634620 6.415683 4.519753 4.345762 17 O 2.693952 4.749942 4.063330 10.140812 8.778699 18 N 6.804284 8.465131 6.188557 10.221108 10.057059 19 N 3.326229 4.439561 2.347729 7.994958 6.934969 20 N 4.659010 6.484806 4.723641 9.933210 9.183778 21 C 4.575372 3.693855 2.428645 5.767415 3.015400 22 C 2.483202 2.983548 1.410516 7.661842 6.193132 23 C 3.610805 2.397062 1.441986 6.259403 4.019856 24 C 1.402036 2.413558 2.370470 8.449437 6.183787 25 C 2.398885 1.410008 2.382599 7.770796 5.125549 26 C 3.386070 5.143206 3.656395 9.379405 8.309729 27 C 5.561887 7.115277 4.858475 9.323737 8.920614 28 C 4.559930 5.366883 2.664825 7.224942 6.602314 29 C 5.574113 6.672665 4.021076 7.944676 7.676288 30 H 9.027395 6.924184 6.002192 3.438285 4.728049 31 H 8.880227 7.736918 5.577981 1.900427 3.218486 32 H 11.269919 9.021712 8.790491 5.368749 4.719873 33 H 8.179343 6.186852 5.835630 4.509236 1.631241 34 H 0.988329 3.416859 3.813717 10.094257 8.085699 35 H 2.008710 0.977730 3.564923 9.172306 6.773347 36 H 7.054075 8.895021 6.840676 11.144145 10.923795 37 H 7.612481 9.102674 6.606455 10.007745 10.167199 38 H 5.085033 3.887029 3.378267 5.964652 2.478075 39 H 4.352146 4.116868 2.742917 6.482533 3.779825 40 H 2.571662 2.942588 2.073636 8.134232 6.906593 41 H 4.320899 2.448355 2.056614 5.849394 3.791646 42 H 2.082499 3.349328 2.829654 8.551980 6.134680 43 H 2.889331 2.079807 3.296221 8.142161 4.977651 44 H 4.888762 5.184086 2.216854 6.179708 5.614559 45 H 6.556077 7.481276 4.650748 7.618209 7.717357 16 17 18 19 20 16 O 0.000000 17 O 10.268438 0.000000 18 N 12.174737 4.574387 0.000000 19 N 8.724160 2.286350 4.056971 0.000000 20 N 11.037168 2.288564 2.286709 2.386106 0.000000 21 C 5.925356 5.835188 7.573081 4.136546 6.389056 22 C 7.672164 2.681568 5.532345 1.479957 3.710731 23 C 5.763940 4.944570 7.396730 3.515680 5.880893 24 C 8.060253 2.995259 6.343332 2.541407 4.424361 25 C 6.804618 4.428826 7.659933 3.702082 5.844879 26 C 10.016323 1.239392 3.541975 1.425466 1.354690 27 C 10.962813 3.475936 1.358836 2.698388 1.326053 28 C 8.648233 3.527526 3.624294 1.359757 2.768896 29 C 9.827838 4.027632 2.417213 2.364350 2.425781 30 H 1.771116 9.839314 11.258496 8.147273 10.328099 31 H 5.361054 9.328353 9.240144 7.111102 9.017815 32 H 3.395287 12.775570 14.304816 11.055509 13.385466 33 H 3.192946 9.733404 11.394577 8.033711 10.368932 34 H 9.606635 1.775756 6.103366 2.965821 3.882111 35 H 7.574644 4.262749 8.329503 4.431948 6.220103 36 H 12.933712 4.631269 1.010525 4.596877 2.439280 37 H 12.314525 5.473825 1.008143 4.664632 3.202730 38 H 5.643635 6.692527 8.618246 5.156725 7.397480 39 H 7.007017 5.467445 6.964299 3.810885 5.860767 40 H 7.801408 2.536336 5.883619 2.084138 3.912796 41 H 4.772451 5.703603 8.233144 4.342773 6.718263 42 H 8.573258 3.284691 5.995425 2.617823 4.290426 43 H 7.079795 5.171733 8.297765 4.509847 6.550727 44 H 7.729148 4.359062 4.558692 2.073613 3.848377 45 H 9.991148 5.110725 2.705032 3.350608 3.404733 21 22 23 24 25 21 C 0.000000 22 C 3.384529 0.000000 23 C 1.524434 2.352362 0.000000 24 C 3.249135 1.548498 2.399064 0.000000 25 C 2.543611 2.392858 1.534243 1.540976 0.000000 26 C 5.428880 2.471722 4.737193 3.161940 4.576395 27 C 6.337481 4.174502 6.068621 5.031224 6.322783 28 C 4.094635 2.487154 3.868288 3.552350 4.469468 29 C 5.304369 3.735074 5.215196 4.714975 5.766408 30 H 5.958713 7.300956 5.741362 8.010156 7.000693 31 H 4.599759 6.898765 5.468083 7.504430 6.933455 32 H 7.446674 10.104111 7.892862 10.221723 8.888957 33 H 4.189165 7.092684 4.800538 7.065710 5.785449 34 H 5.154696 2.493993 4.186188 1.916301 3.200873 35 H 4.412270 3.073190 3.144309 2.332334 1.908907 36 H 8.338855 6.031834 8.054503 6.783438 8.179465 37 H 7.887811 6.133438 7.827817 7.026231 8.251995 38 H 1.093682 4.286245 2.168488 3.890651 2.868742 39 H 1.092870 3.344475 2.177628 3.023289 2.767080 40 H 4.261044 1.095677 2.988608 2.177449 2.875682 41 H 2.161664 3.099773 1.094419 3.289399 2.170240 42 H 3.145947 2.169791 2.821359 1.102271 2.186413 43 H 2.622506 3.354345 2.202046 2.202755 1.101667 44 H 3.347214 2.634732 3.307133 3.678206 4.233387 45 H 5.661292 4.616575 5.785337 5.595143 6.514025 26 27 28 29 30 26 C 0.000000 27 C 2.324051 0.000000 28 C 2.425661 2.376669 0.000000 29 C 2.790886 1.431484 1.361393 0.000000 30 H 9.443121 10.129608 7.907612 8.964933 0.000000 31 H 8.508888 8.356014 6.253480 6.937902 4.657573 32 H 12.429224 13.156773 10.790783 11.888195 4.535315 33 H 9.391087 10.205232 7.841462 8.995122 4.094584 34 H 2.657043 4.915413 4.284621 5.139785 9.480736 35 H 4.868543 7.008877 5.534535 6.762345 7.825852 36 H 3.791701 2.029120 4.401948 3.313256 12.030002 37 H 4.372449 2.064822 3.968913 2.630545 11.304543 38 H 6.395363 7.389129 5.179067 6.375490 5.985303 39 H 5.001904 5.782654 3.730156 4.817903 6.988049 40 H 2.642779 4.562478 3.196555 4.324784 7.395034 41 H 5.555889 6.904518 4.665900 6.015049 4.834394 42 H 3.224763 4.753958 3.381843 4.406640 8.516753 43 H 5.336562 6.999317 5.187217 6.429654 7.483750 44 H 3.377385 3.394750 1.082330 2.157442 6.985911 45 H 3.873839 2.210096 2.131717 1.083165 9.032765 31 32 33 34 35 31 H 0.000000 32 H 5.917499 0.000000 33 H 4.160898 3.310866 0.000000 34 H 9.241449 11.989422 8.906012 0.000000 35 H 8.579855 9.989312 7.146279 2.776808 0.000000 36 H 10.203668 15.162715 12.229214 6.259504 8.658131 37 H 9.043373 14.348505 11.536915 6.964313 9.049571 38 H 4.813339 6.825315 3.516859 5.797924 4.667299 39 H 5.110403 8.381137 5.101816 4.857574 4.652684 40 H 7.589681 10.488984 7.630937 2.434492 2.874697 41 H 5.352528 7.126062 4.232085 4.922996 3.358045 42 H 7.390821 10.461658 7.207500 2.447230 3.315767 43 H 7.161889 8.798373 5.638847 3.794674 2.493443 44 H 5.186126 9.767573 6.864904 4.814116 5.539257 45 H 6.574847 11.874939 9.095285 6.179754 7.659949 36 37 38 39 40 36 H 0.000000 37 H 1.731182 0.000000 38 H 9.374904 8.938969 0.000000 39 H 7.724770 7.302791 1.783472 0.000000 40 H 6.258268 6.530655 5.088688 4.364368 0.000000 41 H 8.888970 8.627725 2.478601 3.078928 3.450071 42 H 6.487618 6.649631 3.797291 2.560368 3.041028 43 H 8.830118 8.885046 2.586928 2.714539 3.928700 44 H 5.399227 4.754826 4.435291 3.144113 3.436185 45 H 3.700584 2.501665 6.709978 5.186300 5.250825 41 42 43 44 45 41 H 0.000000 42 H 3.862444 0.000000 43 H 2.789505 2.436203 0.000000 44 H 4.019792 3.536013 4.912847 0.000000 45 H 6.535717 5.217537 7.124021 2.517496 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.461437 -1.557687 -0.840306 2 15 0 1.682898 -0.746617 1.274790 3 15 0 4.995990 0.854203 -0.368023 4 8 0 2.118156 -0.762153 -0.302523 5 8 0 4.658112 -0.748207 -0.088568 6 8 0 0.118189 -0.507469 1.243003 7 8 0 3.526470 -1.185237 -2.361543 8 8 0 1.807836 -2.255400 1.740252 9 8 0 6.582922 0.943786 -0.278127 10 8 0 4.487704 1.568822 0.939334 11 8 0 -4.128843 3.160147 0.122083 12 8 0 -1.630887 3.590506 -0.582549 13 8 0 -1.793684 0.525600 -0.499721 14 8 0 3.425552 -2.978968 -0.436672 15 8 0 2.452429 0.288101 2.028080 16 8 0 4.468145 1.232220 -1.704368 17 8 0 -5.767848 1.276851 -0.889962 18 7 0 -6.787211 -3.101192 -0.042227 19 7 0 -4.044003 -0.129472 -0.362694 20 7 0 -6.291267 -0.918162 -0.508549 21 6 0 -0.479090 0.784710 1.525871 22 6 0 -3.118038 1.004014 -0.581946 23 6 0 -0.955735 1.440686 0.234979 24 6 0 -3.240610 2.132952 0.470822 25 6 0 -1.804994 2.692616 0.490578 26 6 0 -5.425747 0.119070 -0.609602 27 6 0 -5.854328 -2.119924 -0.157454 28 6 0 -3.604584 -1.367561 -0.012001 29 6 0 -4.478683 -2.402976 0.119368 30 1 0 3.826456 -0.232433 -2.465864 31 1 0 2.372703 -2.803158 1.135658 32 1 0 6.912224 0.959889 0.636633 33 1 0 3.693302 1.134301 1.391587 34 1 0 -4.915372 2.703774 -0.265074 35 1 0 -2.505068 4.013264 -0.696734 36 1 0 -7.718086 -2.892121 -0.375277 37 1 0 -6.512091 -4.068956 0.021748 38 1 0 0.248307 1.420618 2.038370 39 1 0 -1.312682 0.573343 2.200269 40 1 0 -3.330350 1.404850 -1.579324 41 1 0 -0.100161 1.688309 -0.400969 42 1 0 -3.493126 1.682467 1.444628 43 1 0 -1.564537 3.170939 1.453417 44 1 0 -2.537258 -1.462245 0.140599 45 1 0 -4.134945 -3.389851 0.404266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661922 0.0628703 0.0561538 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3790.0199035895 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31365256 A.U. after 12 cycles Convg = 0.5843D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002995120 RMS 0.000405940 Step number 71 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00327 0.00447 0.00518 0.00603 Eigenvalues --- 0.00917 0.01025 0.01172 0.01381 0.01768 Eigenvalues --- 0.02146 0.02325 0.02524 0.02594 0.02644 Eigenvalues --- 0.02821 0.02875 0.02950 0.03225 0.03317 Eigenvalues --- 0.03647 0.03753 0.04148 0.04460 0.04827 Eigenvalues --- 0.05131 0.05323 0.05585 0.05857 0.05970 Eigenvalues --- 0.06011 0.06219 0.06379 0.06783 0.07335 Eigenvalues --- 0.07619 0.07854 0.09159 0.11978 0.12094 Eigenvalues --- 0.12619 0.13219 0.14146 0.14277 0.14586 Eigenvalues --- 0.15304 0.15545 0.15789 0.15903 0.15994 Eigenvalues --- 0.15999 0.16056 0.16169 0.16427 0.16737 Eigenvalues --- 0.16905 0.17231 0.17382 0.18017 0.18807 Eigenvalues --- 0.18887 0.19618 0.19787 0.20180 0.20780 Eigenvalues --- 0.22205 0.22518 0.23029 0.23096 0.23836 Eigenvalues --- 0.24100 0.24726 0.24991 0.25125 0.25552 Eigenvalues --- 0.26365 0.27381 0.29069 0.29899 0.30291 Eigenvalues --- 0.32094 0.33743 0.33974 0.34259 0.34327 Eigenvalues --- 0.34382 0.34587 0.36526 0.37603 0.38828 Eigenvalues --- 0.39363 0.41869 0.43947 0.45062 0.47873 Eigenvalues --- 0.48537 0.49256 0.50039 0.51259 0.52409 Eigenvalues --- 0.53085 0.54360 0.55785 0.56993 0.59744 Eigenvalues --- 0.61066 0.61748 0.62716 0.65164 0.67693 Eigenvalues --- 0.71837 0.76040 0.76994 0.77816 0.78340 Eigenvalues --- 0.80572 0.87739 0.91948 0.92468 0.96371 Eigenvalues --- 0.97272 0.99184 0.99877 1.00288 1.02950 Eigenvalues --- 1.03297 1.14601 2.52322 5.884351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20985 0.49723 -1.02546 0.31838 Cosine: 0.795 > 0.710 Length: 0.789 GDIIS step was calculated using 4 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03678725 RMS(Int)= 0.00024264 Iteration 2 RMS(Cart)= 0.00093249 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12033 -0.00300 -0.00113 -0.00609 -0.00721 3.11312 R2 3.07764 0.00018 0.00031 -0.00002 0.00028 3.07793 R3 2.96218 0.00113 0.00096 0.00223 0.00319 2.96537 R4 2.79287 0.00008 0.00002 0.00037 0.00038 2.79325 R5 3.09223 0.00172 0.00121 0.00252 0.00373 3.09596 R6 2.99181 0.00055 0.00055 0.00099 0.00154 2.99335 R7 2.99311 -0.00013 -0.00051 -0.00089 -0.00140 2.99171 R8 2.82213 -0.00041 -0.00013 -0.00029 -0.00042 2.82171 R9 3.13943 -0.00069 0.00027 -0.00132 -0.00104 3.13839 R10 3.00844 0.00053 0.00039 0.00104 0.00143 3.00987 R11 2.97487 0.00037 0.00048 0.00097 0.00145 2.97632 R12 2.80759 -0.00010 -0.00005 -0.00019 -0.00024 2.80734 R13 2.74270 0.00064 -0.00026 0.00147 0.00120 2.74390 R14 1.89794 -0.00075 -0.00057 -0.00170 -0.00226 1.89568 R15 1.87516 0.00016 0.00002 0.00060 0.00062 1.87578 R16 1.83750 0.00005 -0.00002 0.00013 0.00011 1.83760 R17 1.91266 -0.00044 0.00034 -0.00029 0.00005 1.91270 R18 2.64946 0.00011 0.00001 -0.00082 -0.00082 2.64865 R19 1.86767 -0.00039 0.00014 -0.00061 -0.00047 1.86720 R20 2.66453 -0.00004 -0.00036 -0.00057 -0.00094 2.66359 R21 1.84764 0.00003 -0.00007 -0.00029 -0.00036 1.84728 R22 2.66549 0.00002 0.00024 0.00036 0.00061 2.66610 R23 2.72496 -0.00005 0.00004 0.00022 0.00027 2.72523 R24 2.34211 -0.00045 -0.00007 0.00043 0.00036 2.34247 R25 2.56783 0.00004 0.00008 0.00027 0.00035 2.56818 R26 1.90961 -0.00001 0.00001 0.00018 0.00018 1.90980 R27 1.90511 -0.00002 0.00000 0.00018 0.00018 1.90529 R28 2.79671 0.00003 -0.00008 0.00101 0.00093 2.79764 R29 2.69374 -0.00009 -0.00044 -0.00046 -0.00090 2.69284 R30 2.56957 -0.00005 -0.00020 0.00015 -0.00005 2.56952 R31 2.55999 0.00025 0.00016 0.00029 0.00044 2.56043 R32 2.50588 -0.00009 -0.00002 -0.00002 -0.00003 2.50584 R33 2.88076 0.00005 0.00008 0.00072 0.00080 2.88156 R34 2.06676 -0.00016 0.00028 -0.00033 -0.00005 2.06671 R35 2.06523 0.00005 -0.00005 -0.00038 -0.00043 2.06479 R36 2.92624 -0.00024 -0.00027 -0.00016 -0.00044 2.92580 R37 2.07053 -0.00008 0.00001 -0.00010 -0.00009 2.07044 R38 2.89930 0.00008 0.00037 -0.00030 0.00007 2.89937 R39 2.06815 0.00007 0.00003 -0.00020 -0.00017 2.06799 R40 2.91202 -0.00010 0.00023 0.00003 0.00025 2.91227 R41 2.08299 -0.00001 0.00005 -0.00023 -0.00018 2.08281 R42 2.08185 -0.00002 0.00017 -0.00005 0.00012 2.08197 R43 2.70511 0.00002 0.00009 -0.00004 0.00005 2.70517 R44 2.57266 -0.00006 -0.00008 0.00003 -0.00004 2.57262 R45 2.04531 0.00008 -0.00011 0.00001 -0.00010 2.04521 R46 2.04688 0.00003 -0.00001 0.00018 0.00017 2.04706 A1 1.78028 0.00163 -0.00103 0.00198 0.00095 1.78123 A2 1.80837 0.00019 0.00003 0.00043 0.00046 1.80884 A3 1.93331 -0.00077 0.00083 0.00165 0.00249 1.93580 A4 1.87483 -0.00120 0.00146 -0.00209 -0.00062 1.87421 A5 1.94955 0.00020 -0.00028 -0.00016 -0.00042 1.94913 A6 2.08812 0.00019 -0.00105 -0.00126 -0.00230 2.08581 A7 1.81828 -0.00004 -0.00255 0.00126 -0.00130 1.81699 A8 1.82683 -0.00016 0.00068 0.00001 0.00068 1.82752 A9 1.93449 -0.00004 -0.00040 -0.00166 -0.00206 1.93243 A10 1.80056 -0.00019 0.00164 0.00030 0.00196 1.80253 A11 1.99845 0.00031 -0.00052 0.00116 0.00065 1.99910 A12 2.06136 0.00008 0.00085 -0.00080 0.00007 2.06143 A13 1.82091 -0.00017 -0.00045 -0.00078 -0.00123 1.81967 A14 1.80543 0.00094 0.00033 0.00041 0.00074 1.80617 A15 1.90124 -0.00042 0.00119 -0.00029 0.00090 1.90214 A16 1.82287 -0.00050 0.00026 -0.00222 -0.00196 1.82090 A17 1.97210 0.00026 -0.00050 0.00203 0.00154 1.97364 A18 2.11387 -0.00007 -0.00077 0.00052 -0.00025 2.11362 A19 2.13519 0.00029 0.00365 -0.00208 0.00157 2.13676 A20 2.15461 0.00166 -0.00399 0.00076 -0.00323 2.15137 A21 2.13802 0.00121 -0.00526 -0.00232 -0.00758 2.13044 A22 1.91623 -0.00002 -0.00030 -0.00284 -0.00314 1.91309 A23 1.97326 0.00028 -0.00055 0.00089 0.00033 1.97359 A24 1.97321 -0.00026 -0.00052 -0.00041 -0.00093 1.97228 A25 2.01486 0.00023 0.00030 0.00005 0.00035 2.01522 A26 1.83724 0.00047 0.00067 -0.00168 -0.00101 1.83623 A27 1.82743 0.00022 -0.00049 0.00067 0.00019 1.82761 A28 1.93914 -0.00014 -0.00065 0.00056 0.00009 1.93922 A29 2.04324 -0.00004 -0.00007 -0.00023 -0.00030 2.04294 A30 2.10743 0.00005 -0.00027 -0.00031 -0.00058 2.10684 A31 2.06112 0.00001 -0.00012 -0.00049 -0.00061 2.06051 A32 2.03452 -0.00020 0.00068 -0.00064 0.00004 2.03456 A33 2.13339 0.00010 -0.00078 0.00078 0.00000 2.13339 A34 2.11376 0.00010 0.00028 -0.00012 0.00015 2.11391 A35 2.09801 -0.00014 -0.00012 -0.00022 -0.00035 2.09766 A36 1.92489 -0.00028 -0.00052 0.00306 0.00254 1.92743 A37 1.91271 0.00039 -0.00179 0.00263 0.00084 1.91355 A38 1.83586 -0.00027 0.00234 -0.00349 -0.00116 1.83470 A39 1.93325 -0.00009 -0.00101 0.00093 -0.00009 1.93316 A40 1.94688 0.00037 0.00060 -0.00228 -0.00169 1.94520 A41 1.90772 -0.00012 0.00050 -0.00099 -0.00048 1.90724 A42 1.89552 -0.00004 -0.00004 0.00018 0.00012 1.89563 A43 1.85664 0.00016 -0.00078 -0.00011 -0.00083 1.85581 A44 1.93808 0.00005 -0.00017 0.00003 -0.00016 1.93792 A45 1.99120 -0.00003 0.00088 -0.00007 0.00078 1.99198 A46 1.86900 0.00008 0.00029 -0.00001 0.00029 1.86929 A47 1.91433 -0.00022 -0.00018 -0.00002 -0.00021 1.91412 A48 1.91779 0.00012 0.00087 0.00047 0.00132 1.91911 A49 1.85568 0.00004 -0.00029 -0.00056 -0.00079 1.85489 A50 1.87738 -0.00011 -0.00048 -0.00014 -0.00064 1.87674 A51 1.96398 0.00005 0.00014 -0.00138 -0.00127 1.96271 A52 1.92302 -0.00013 -0.00023 0.00080 0.00058 1.92361 A53 1.92294 0.00003 -0.00003 0.00082 0.00078 1.92373 A54 1.99893 -0.00015 0.00044 -0.00022 0.00019 1.99913 A55 1.90426 -0.00006 0.00023 -0.00160 -0.00138 1.90288 A56 1.95416 0.00018 0.00003 0.00064 0.00068 1.95484 A57 1.77191 0.00002 -0.00102 0.00027 -0.00069 1.77121 A58 1.89738 -0.00002 -0.00064 0.00038 -0.00026 1.89712 A59 1.92893 0.00002 0.00092 0.00049 0.00140 1.93033 A60 1.90126 -0.00001 0.00030 0.00056 0.00085 1.90211 A61 1.91405 -0.00008 -0.00057 -0.00026 -0.00084 1.91322 A62 1.94092 0.00004 0.00025 -0.00018 0.00008 1.94100 A63 1.78974 -0.00003 -0.00100 0.00051 -0.00045 1.78929 A64 1.95959 0.00004 0.00064 0.00000 0.00062 1.96021 A65 1.95221 0.00004 0.00027 -0.00056 -0.00030 1.95191 A66 2.05965 -0.00015 0.00004 0.00056 0.00061 2.06027 A67 2.16008 0.00019 0.00003 -0.00073 -0.00070 2.15938 A68 2.06336 -0.00003 -0.00009 0.00019 0.00009 2.06345 A69 2.03833 -0.00003 0.00009 0.00000 0.00009 2.03843 A70 2.09504 -0.00009 -0.00015 -0.00008 -0.00023 2.09482 A71 2.14963 0.00012 0.00005 0.00008 0.00013 2.14977 A72 2.10587 -0.00005 -0.00008 0.00007 -0.00002 2.10585 A73 2.02050 -0.00010 -0.00058 0.00021 -0.00036 2.02013 A74 2.15678 0.00015 0.00065 -0.00027 0.00039 2.15717 A75 2.03529 -0.00001 -0.00008 -0.00009 -0.00017 2.03512 A76 2.13647 -0.00003 -0.00005 -0.00022 -0.00028 2.13620 A77 2.11130 0.00004 0.00014 0.00032 0.00046 2.11176 D1 -1.11276 -0.00116 -0.00799 -0.00121 -0.00921 -1.12197 D2 -3.05869 -0.00049 -0.00923 0.00021 -0.00902 -3.06770 D3 0.96433 -0.00038 -0.00848 0.00044 -0.00804 0.95628 D4 -1.11520 -0.00011 0.00592 0.00784 0.01375 -1.10145 D5 0.78015 0.00036 0.00599 0.00843 0.01443 0.79458 D6 3.10243 -0.00022 0.00564 0.00486 0.01049 3.11293 D7 1.28258 0.00044 -0.00664 -0.00927 -0.01591 1.26667 D8 -0.59315 -0.00101 -0.00602 -0.01090 -0.01692 -0.61007 D9 -2.83833 -0.00029 -0.00621 -0.00754 -0.01375 -2.85208 D10 -2.69610 0.00034 0.00964 0.00055 0.01020 -2.68590 D11 -0.81119 0.00006 0.01079 0.00133 0.01212 -0.79908 D12 1.42927 0.00001 0.01208 -0.00071 0.01137 1.44064 D13 -1.78543 0.00017 0.00999 0.02351 0.03350 -1.75193 D14 2.59345 0.00043 0.00955 0.02297 0.03251 2.62596 D15 0.33033 0.00026 0.00743 0.02298 0.03043 0.36075 D16 0.32621 -0.00033 -0.00201 -0.01066 -0.01267 0.31354 D17 2.22410 -0.00049 -0.00398 -0.00918 -0.01315 2.21094 D18 -1.83500 -0.00019 -0.00261 -0.00794 -0.01056 -1.84556 D19 -2.50496 0.00005 0.00017 -0.00224 -0.00207 -2.50704 D20 1.87563 0.00032 -0.00008 0.00030 0.00022 1.87586 D21 -0.39450 0.00005 -0.00007 -0.00043 -0.00050 -0.39500 D22 -1.37855 -0.00052 0.01212 0.01433 0.02644 -1.35211 D23 0.51121 0.00027 0.01241 0.01371 0.02612 0.53733 D24 2.84208 -0.00004 0.01122 0.01410 0.02532 2.86740 D25 -0.54997 -0.00036 -0.00818 -0.01013 -0.01831 -0.56828 D26 -2.45109 -0.00034 -0.00788 -0.00867 -0.01656 -2.46765 D27 1.58409 -0.00016 -0.00681 -0.00981 -0.01662 1.56747 D28 1.83256 -0.00042 -0.02067 -0.01879 -0.03946 1.79310 D29 -0.30015 -0.00038 -0.01789 -0.02368 -0.04158 -0.34174 D30 -2.34917 -0.00028 -0.01890 -0.02193 -0.04081 -2.38998 D31 0.73799 -0.00042 0.00186 0.00007 0.00191 0.73990 D32 2.70992 -0.00052 0.00100 -0.00074 0.00028 2.71019 D33 -1.43239 -0.00042 0.00235 -0.00080 0.00154 -1.43084 D34 2.52403 0.00001 -0.00017 -0.00623 -0.00638 2.51765 D35 0.57804 0.00009 0.00114 -0.00698 -0.00586 0.57218 D36 -1.59039 0.00008 0.00102 -0.00595 -0.00494 -1.59533 D37 -2.41226 0.00008 -0.00470 0.00196 -0.00274 -2.41501 D38 -0.26176 0.00011 -0.00413 0.00192 -0.00223 -0.26399 D39 1.82024 -0.00003 -0.00492 0.00184 -0.00307 1.81716 D40 2.00168 0.00005 0.00179 -0.00311 -0.00131 2.00037 D41 -0.12821 -0.00010 0.00130 -0.00137 -0.00005 -0.12826 D42 -2.18794 -0.00010 0.00173 -0.00196 -0.00024 -2.18818 D43 0.17036 0.00002 0.00010 0.00061 0.00071 0.17107 D44 -2.99062 -0.00008 -0.00006 0.00078 0.00072 -2.98990 D45 2.90753 0.00008 -0.00116 -0.00225 -0.00342 2.90411 D46 -0.25344 -0.00003 -0.00132 -0.00209 -0.00341 -0.25685 D47 -2.98029 -0.00053 0.00017 -0.00022 -0.00003 -2.98032 D48 1.23555 -0.00069 0.00064 -0.00017 0.00045 1.23600 D49 -0.88607 -0.00044 0.00010 -0.00009 0.00001 -0.88606 D50 0.10265 -0.00043 0.00362 0.00012 0.00376 0.10641 D51 -1.96469 -0.00058 0.00408 0.00018 0.00424 -1.96046 D52 2.19687 -0.00034 0.00355 0.00025 0.00380 2.20067 D53 -0.09164 0.00023 -0.00207 -0.00102 -0.00309 -0.09473 D54 3.06391 -0.00055 -0.00131 -0.00224 -0.00355 3.06037 D55 3.10790 0.00013 -0.00543 -0.00140 -0.00683 3.10107 D56 -0.01974 -0.00065 -0.00467 -0.00261 -0.00729 -0.02702 D57 -3.08650 0.00023 0.00020 0.00010 0.00030 -3.08620 D58 0.04615 0.00010 -0.00005 0.00110 0.00106 0.04721 D59 -0.00618 0.00032 0.00382 0.00044 0.00426 -0.00193 D60 3.12647 0.00019 0.00357 0.00145 0.00501 3.13148 D61 -3.09950 -0.00029 0.00304 0.00137 0.00441 -3.09509 D62 0.02727 0.00053 0.00223 0.00267 0.00491 0.03217 D63 3.11132 -0.00022 0.00081 -0.00053 0.00028 3.11160 D64 -0.01022 -0.00011 0.00097 -0.00069 0.00027 -0.00995 D65 0.90754 -0.00032 -0.00155 0.00140 -0.00017 0.90737 D66 2.97164 -0.00015 -0.00124 0.00013 -0.00109 2.97056 D67 -1.15804 -0.00017 -0.00135 0.00080 -0.00054 -1.15859 D68 3.02810 -0.00007 -0.00481 0.00738 0.00255 3.03065 D69 -1.19098 0.00009 -0.00450 0.00612 0.00163 -1.18935 D70 0.96252 0.00007 -0.00461 0.00679 0.00217 0.96469 D71 -1.12585 -0.00004 -0.00447 0.00519 0.00071 -1.12514 D72 0.93826 0.00013 -0.00416 0.00393 -0.00021 0.93804 D73 3.09176 0.00011 -0.00427 0.00460 0.00033 3.09209 D74 2.58430 -0.00020 0.00506 -0.00356 0.00151 2.58581 D75 0.53525 -0.00006 0.00521 -0.00172 0.00349 0.53875 D76 -1.49868 -0.00009 0.00491 -0.00256 0.00235 -1.49633 D77 -1.60951 -0.00015 0.00500 -0.00345 0.00155 -1.60796 D78 2.62462 -0.00002 0.00515 -0.00161 0.00354 2.62816 D79 0.59069 -0.00004 0.00485 -0.00245 0.00240 0.59309 D80 0.48688 -0.00023 0.00583 -0.00352 0.00230 0.48917 D81 -1.56218 -0.00010 0.00598 -0.00168 0.00429 -1.55789 D82 2.68708 -0.00012 0.00568 -0.00252 0.00314 2.69022 D83 -1.56738 0.00013 0.00298 0.00010 0.00308 -1.56430 D84 0.45995 0.00002 0.00197 0.00029 0.00226 0.46221 D85 2.55810 0.00006 0.00201 -0.00007 0.00194 2.56004 D86 2.61552 -0.00007 0.00202 0.00070 0.00271 2.61823 D87 -1.64034 -0.00018 0.00101 0.00088 0.00190 -1.63844 D88 0.45781 -0.00014 0.00105 0.00053 0.00157 0.45938 D89 0.46197 0.00004 0.00224 0.00004 0.00229 0.46426 D90 2.48930 -0.00007 0.00123 0.00022 0.00147 2.49077 D91 -1.69574 -0.00003 0.00127 -0.00013 0.00115 -1.69459 D92 -0.68728 0.00019 -0.00464 0.00217 -0.00247 -0.68974 D93 -2.70537 0.00025 -0.00424 0.00139 -0.00287 -2.70824 D94 1.47456 0.00020 -0.00454 0.00136 -0.00318 1.47138 D95 1.42924 -0.00000 -0.00458 0.00135 -0.00323 1.42601 D96 -0.58885 0.00006 -0.00418 0.00057 -0.00363 -0.59248 D97 -2.69210 0.00002 -0.00447 0.00054 -0.00394 -2.69605 D98 -2.84320 -0.00001 -0.00545 0.00212 -0.00331 -2.84652 D99 1.42188 0.00005 -0.00505 0.00134 -0.00371 1.41817 D100 -0.68137 0.00001 -0.00534 0.00131 -0.00403 -0.68540 D101 -3.13644 -0.00011 -0.00171 -0.00164 -0.00335 -3.13979 D102 0.02185 0.00002 -0.00211 -0.00247 -0.00459 0.01726 D103 -0.01552 -0.00022 -0.00187 -0.00147 -0.00334 -0.01886 D104 -3.14041 -0.00009 -0.00227 -0.00230 -0.00458 3.13820 D105 0.02289 0.00010 -0.00060 0.00152 0.00092 0.02382 D106 -3.13514 -0.00003 -0.00020 0.00234 0.00213 -3.13300 D107 -3.10904 0.00025 -0.00032 0.00044 0.00011 -3.10892 D108 0.01612 0.00012 0.00008 0.00125 0.00132 0.01744 Item Value Threshold Converged? Maximum Force 0.002995 0.002500 NO RMS Force 0.000406 0.001667 YES Maximum Displacement 0.169057 0.010000 NO RMS Displacement 0.037093 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879668 0.000000 3 P 2.894554 4.024420 0.000000 4 O 1.647390 1.638314 3.288838 0.000000 5 O 1.628768 3.279116 1.660765 2.547101 0.000000 6 O 4.072458 1.584011 5.309091 2.541274 4.742439 7 O 1.569205 4.102464 3.210690 2.528916 2.577320 8 O 3.139494 1.583145 4.918444 2.550988 3.706658 9 O 4.038013 5.411762 1.592756 4.769961 2.568679 10 O 3.740098 3.649630 1.575002 3.542852 2.541414 11 O 8.917705 7.080167 9.340412 7.331014 9.561043 12 O 7.164655 5.740279 7.074271 5.687008 7.581357 13 O 5.594140 4.086040 6.727801 4.067677 6.533105 14 O 1.478124 3.307720 4.141235 2.576261 2.572212 15 O 3.561232 1.493184 3.539836 2.577730 3.241269 16 O 3.085849 4.517608 1.485582 3.365238 2.563263 17 O 9.583503 8.007776 10.703452 8.113388 10.593960 18 N 10.357616 8.898522 12.393279 9.187053 11.665549 19 N 7.595804 5.982087 9.030394 6.150808 8.685190 20 N 9.723179 8.172576 11.365177 8.373760 10.919847 21 C 5.136189 2.656970 5.768021 3.511191 5.589269 22 C 6.994019 5.421281 8.040744 5.477523 7.928716 23 C 5.384805 3.559748 5.943445 3.766373 5.983646 24 C 7.699818 5.745772 8.305485 6.087341 8.377875 25 C 6.833736 4.942071 7.021800 5.233186 7.292105 26 C 8.983260 7.398580 10.380375 7.554607 10.086804 27 C 9.314365 7.799072 11.206024 8.059339 10.575965 28 C 7.074500 5.477936 8.846219 5.732305 8.259867 29 C 8.009055 6.490986 9.995474 6.789339 9.270840 30 H 2.127305 4.336768 2.641952 2.795350 2.574028 31 H 2.572070 2.173396 4.738590 2.509096 3.308158 32 H 4.505783 5.535642 2.166330 5.166069 2.905165 33 H 3.505908 2.753420 2.208135 2.987758 2.589085 34 H 9.342894 7.587486 9.997730 7.783483 10.118610 35 H 8.079402 6.614523 8.045439 6.591520 8.546450 36 H 11.223796 9.789709 13.205890 10.035025 12.537282 37 H 10.290272 8.942426 12.490121 9.229299 11.640849 38 H 5.232347 2.708448 5.339715 3.695405 5.357312 39 H 6.035849 3.410184 6.801657 4.438029 6.534360 40 H 7.359708 6.135103 8.335724 5.936151 8.330638 41 H 4.762297 3.419179 5.078595 3.241317 5.283773 42 H 7.956650 5.711930 8.664908 6.322158 8.611651 43 H 7.223373 5.079278 7.131344 5.623460 7.477067 44 H 6.044059 4.428535 7.862318 4.704643 7.213856 45 H 7.894959 6.461589 10.078744 6.810604 9.191954 6 7 8 9 10 6 O 0.000000 7 O 5.003086 0.000000 8 O 2.483405 4.572461 0.000000 9 O 6.798025 4.266011 6.089514 0.000000 10 O 4.850133 4.413063 4.727426 2.501860 0.000000 11 O 5.721725 9.045131 8.200340 10.862553 8.753799 12 O 4.818755 7.146302 7.154516 8.533242 6.562007 13 O 2.790656 5.801567 5.064849 8.320318 6.488802 14 O 4.451305 2.632903 2.802343 5.040160 4.864693 15 O 2.589085 4.759902 2.638873 4.783482 2.638419 16 O 5.515148 2.681237 5.562404 2.568867 2.665492 17 O 6.513571 9.619119 8.774846 12.288537 10.379401 18 N 7.493943 10.671486 8.855129 13.936314 12.231771 19 N 4.482371 7.811480 6.586154 10.620999 8.766155 20 N 6.662743 9.902103 8.536266 12.951796 11.130073 21 C 1.452009 5.889117 3.818009 7.272340 5.053440 22 C 4.015088 7.119556 6.348151 9.629229 7.735094 23 C 2.445304 5.733283 4.844390 7.508496 5.451454 24 C 4.341215 7.962496 6.813937 9.855126 7.724846 25 C 3.810152 7.099385 6.249291 8.529987 6.364925 26 C 5.883053 9.116242 7.984627 11.973071 10.104046 27 C 6.348680 9.604826 7.925682 12.768064 11.018221 28 C 4.026809 7.442409 5.779569 10.410622 8.643678 29 C 5.103004 8.407854 6.524598 11.534289 9.830370 30 H 5.239916 1.003149 5.077945 3.713187 3.918855 31 H 3.217068 4.017845 0.992620 5.810653 4.852561 32 H 6.978703 4.994010 6.121091 0.972419 2.522862 33 H 3.939848 4.423600 3.886150 3.346858 1.012159 34 H 6.157719 9.422052 8.596851 11.546911 9.501097 35 H 5.576226 8.022225 7.977337 9.497160 7.528084 36 H 8.355657 11.463133 9.813390 14.763002 13.045216 37 H 7.630617 10.649564 8.725199 13.998869 12.387462 38 H 2.090890 6.060581 4.011122 6.756600 4.382086 39 H 2.032215 6.852667 4.264774 8.279026 6.020012 40 H 4.853946 7.252501 7.121878 9.908941 8.159909 41 H 2.755728 4.940608 4.849595 6.641296 4.727105 42 H 4.223836 8.410550 6.625045 10.201369 7.972072 43 H 4.051475 7.643826 6.399052 8.566421 6.248939 44 H 3.033630 6.511581 4.715592 9.410916 7.679051 45 H 5.210777 8.396901 6.232266 11.568561 9.960225 11 12 13 14 15 11 O 0.000000 12 O 2.629009 0.000000 13 O 3.574610 3.068297 0.000000 14 O 9.696231 8.224602 6.229144 0.000000 15 O 7.413535 5.837556 4.930017 4.210480 0.000000 16 O 8.869064 6.496361 6.313275 4.518799 4.333470 17 O 2.693618 4.745235 4.064495 10.086601 8.769888 18 N 6.805914 8.462265 6.188844 10.198979 10.071234 19 N 3.326110 4.436444 2.348494 7.949595 6.931804 20 N 4.660444 6.480977 4.723986 9.893162 9.187315 21 C 4.572110 3.694311 2.430232 5.751125 3.013675 22 C 2.482802 2.979606 1.410840 7.604808 6.179092 23 C 3.610157 2.397428 1.442130 6.209236 3.998888 24 C 1.401605 2.412562 2.369802 8.401994 6.171685 25 C 2.397475 1.409513 2.382041 7.721184 5.107163 26 C 3.386295 5.138775 3.656674 9.331712 8.306285 27 C 5.562429 7.112015 4.858785 9.295023 8.929892 28 C 4.558349 5.364468 2.665813 7.193786 6.606185 29 C 5.573022 6.670135 4.021856 7.923389 7.686685 30 H 8.905293 6.798643 5.898546 3.437361 4.729348 31 H 8.864096 7.703516 5.551213 1.894383 3.221970 32 H 11.213658 8.946320 8.735378 5.353110 4.729676 33 H 8.144632 6.140011 5.804516 4.507944 1.629931 34 H 0.988078 3.414169 3.813318 10.038266 8.071063 35 H 2.005322 0.977539 3.559104 9.102486 6.748589 36 H 7.056483 8.891342 6.840355 11.115633 10.935850 37 H 7.613479 9.099103 6.605650 9.991322 10.183616 38 H 5.079958 3.887513 3.379569 5.958500 2.479542 39 H 4.345345 4.114516 2.742901 6.480102 3.792767 40 H 2.571755 2.934896 2.073768 8.062592 6.884528 41 H 4.321586 2.450539 2.056205 5.783609 3.756914 42 H 2.082516 3.349433 2.827505 8.518309 6.130977 43 H 2.886224 2.079481 3.296602 8.106724 4.965956 44 H 4.885464 5.181874 2.217805 6.153000 5.617170 45 H 6.554200 7.479425 4.652130 7.611375 7.732788 16 17 18 19 20 16 O 0.000000 17 O 10.142385 0.000000 18 N 12.095069 4.574466 0.000000 19 N 8.622747 2.286510 4.056952 0.000000 20 N 10.933461 2.288511 2.286918 2.385958 0.000000 21 C 5.874044 5.836065 7.580256 4.140226 6.394063 22 C 7.556223 2.682329 5.532726 1.480448 3.711003 23 C 5.666410 4.945521 7.399626 3.517559 5.883066 24 C 7.946898 2.995684 6.346132 2.542261 4.426869 25 C 6.691211 4.428252 7.663251 3.703275 5.846985 26 C 9.903870 1.239581 3.542264 1.424992 1.354923 27 C 10.877490 3.475789 1.359022 2.698152 1.326035 28 C 8.571284 3.527571 3.624292 1.359729 2.768885 29 C 9.758904 4.027602 2.417240 2.364297 2.425878 30 H 1.778928 9.711675 11.171717 8.041945 10.218588 31 H 5.349242 9.317899 9.258082 7.104336 9.021158 32 H 3.398971 12.717206 14.284607 11.012382 13.345901 33 H 3.187510 9.704055 11.392641 8.013812 10.353781 34 H 9.476040 1.775065 6.103057 2.964432 3.882000 35 H 7.431175 4.252521 8.321071 4.423456 6.210723 36 H 12.843309 4.631394 1.010622 4.596546 2.439363 37 H 12.245047 5.473597 1.008237 4.663889 3.202539 38 H 5.607231 6.691865 8.625758 5.159727 7.401979 39 H 6.959540 5.466064 6.973418 3.813824 5.866231 40 H 7.665433 2.538558 5.883295 2.084744 3.912508 41 H 4.661320 5.704477 8.233647 4.343507 6.718633 42 H 8.476709 3.286215 6.000941 2.619230 4.295732 43 H 6.981574 5.171319 8.304924 4.512827 6.555542 44 H 7.666117 4.358852 4.558813 2.073313 3.848303 45 H 9.941684 5.110721 2.704656 3.350811 3.404776 21 22 23 24 25 21 C 0.000000 22 C 3.385598 0.000000 23 C 1.524856 2.352816 0.000000 24 C 3.246877 1.548266 2.398764 0.000000 25 C 2.542916 2.392101 1.534281 1.541107 0.000000 26 C 5.431500 2.471773 4.738357 3.163005 4.576894 27 C 6.343266 4.174712 6.070935 5.032919 6.325034 28 C 4.098557 2.487568 3.870012 3.551367 4.470231 29 C 5.309322 3.735490 5.217235 4.714794 5.767832 30 H 5.916759 7.184222 5.651500 7.902300 6.898232 31 H 4.598582 6.878893 5.442622 7.491522 6.913625 32 H 7.440434 10.046730 7.845392 10.176733 8.839685 33 H 4.182923 7.061267 4.768035 7.037279 5.751481 34 H 5.151504 2.493405 4.185468 1.915044 3.199212 35 H 4.411254 3.064414 3.142866 2.329204 1.908473 36 H 8.345892 6.031798 8.057021 6.786837 8.182707 37 H 7.894899 6.132927 7.829874 7.028288 8.254697 38 H 1.093657 4.286396 2.168780 3.887301 2.866991 39 H 1.092641 3.343564 2.176626 3.017974 2.764381 40 H 4.261086 1.095630 2.987532 2.177056 2.872398 41 H 2.162390 3.099856 1.094331 3.289871 2.170777 42 H 3.141816 2.169324 2.819961 1.102175 2.187477 43 H 2.622218 3.354411 2.202569 2.202704 1.101732 44 H 3.349047 2.634648 3.307656 3.674838 4.232450 45 H 5.666000 4.617335 5.787477 5.594080 6.515218 26 27 28 29 30 26 C 0.000000 27 C 2.324005 0.000000 28 C 2.425321 2.376552 0.000000 29 C 2.790745 1.431513 1.361372 0.000000 30 H 9.326716 10.037932 7.826263 8.890781 0.000000 31 H 8.503684 8.367204 6.256197 6.951064 4.649551 32 H 12.380955 13.129965 10.763356 11.869472 4.532606 33 H 9.368707 10.198224 7.831905 8.992206 4.102031 34 H 2.656165 4.914228 4.281898 5.137253 9.353818 35 H 4.858578 7.000017 5.526838 6.754322 7.691815 36 H 3.791980 2.029185 4.401746 3.313250 11.931864 37 H 4.372214 2.064736 3.968362 2.630347 11.227547 38 H 6.397039 7.394850 5.182783 6.380513 5.961520 39 H 5.003636 5.789563 3.733772 4.823478 6.948572 40 H 2.643229 4.562530 3.198234 4.326173 7.256843 41 H 5.556043 6.904922 4.666761 6.015826 4.733547 42 H 3.227559 4.757601 3.379704 4.406226 8.425398 43 H 5.338658 7.004667 5.189883 6.433570 7.399629 44 H 3.376795 3.394731 1.082277 2.157597 6.920182 45 H 3.873770 2.210034 2.132048 1.083255 8.979224 31 32 33 34 35 31 H 0.000000 32 H 5.905041 0.000000 33 H 4.155911 3.318956 0.000000 34 H 9.225909 11.930541 8.871780 0.000000 35 H 8.547061 9.913779 7.101317 2.770933 0.000000 36 H 10.218282 15.135152 12.223405 6.260075 8.648965 37 H 9.064568 14.333670 11.538556 6.963428 9.040454 38 H 4.816216 6.833099 3.518055 5.793044 4.667212 39 H 5.128231 8.390976 5.106996 4.850677 4.648526 40 H 7.559281 10.409856 7.588247 2.436127 2.861349 41 H 5.309919 7.057402 4.184554 4.923607 3.358611 42 H 7.389560 10.436763 7.189994 2.445814 3.314944 43 H 7.152586 8.767583 5.613774 3.791663 2.495069 44 H 5.187071 9.745008 6.857250 4.810248 5.532144 45 H 6.597214 11.868984 9.100208 6.176581 7.652589 36 37 38 39 40 36 H 0.000000 37 H 1.731032 0.000000 38 H 9.382205 8.946787 0.000000 39 H 7.733914 7.312527 1.782961 0.000000 40 H 6.256971 6.529304 5.087346 4.362540 0.000000 41 H 8.888762 8.627050 2.480128 3.078433 3.448546 42 H 6.494683 6.654346 3.792554 2.553247 3.040966 43 H 8.837454 8.892019 2.584682 2.713098 3.925731 44 H 5.399120 4.754500 4.437279 3.144652 3.438320 45 H 3.700393 2.501526 6.715073 5.191419 5.253232 41 42 43 44 45 41 H 0.000000 42 H 3.861606 0.000000 43 H 2.790065 2.438468 0.000000 44 H 4.020472 3.529544 4.913097 0.000000 45 H 6.537066 5.215040 7.127409 2.518277 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.422077 -1.554141 -0.853866 2 15 0 1.687793 -0.765060 1.305323 3 15 0 4.955971 0.856912 -0.392965 4 8 0 2.095627 -0.762483 -0.281415 5 8 0 4.637961 -0.751124 -0.126079 6 8 0 0.120693 -0.534249 1.301500 7 8 0 3.452741 -1.172361 -2.375611 8 8 0 1.831641 -2.276203 1.754882 9 8 0 6.545063 0.955235 -0.348364 10 8 0 4.484900 1.550690 0.940225 11 8 0 -4.079198 3.168411 0.122786 12 8 0 -1.573839 3.573122 -0.563565 13 8 0 -1.762514 0.511989 -0.472388 14 8 0 3.396544 -2.978890 -0.461069 15 8 0 2.465008 0.268218 2.052231 16 8 0 4.384707 1.251010 -1.706471 17 8 0 -5.725924 1.301535 -0.906118 18 7 0 -6.794922 -3.068907 -0.080152 19 7 0 -4.021186 -0.121710 -0.361718 20 7 0 -6.273236 -0.889845 -0.537894 21 6 0 -0.467595 0.766150 1.568352 22 6 0 -3.081489 1.003103 -0.570267 23 6 0 -0.923508 1.420983 0.268920 24 6 0 -3.204194 2.133567 0.480505 25 6 0 -1.764082 2.681416 0.511328 26 6 0 -5.397021 0.139968 -0.624788 27 6 0 -5.852108 -2.095214 -0.179975 28 6 0 -3.598284 -1.362793 -0.001538 29 6 0 -4.483587 -2.389919 0.119235 30 1 0 3.736991 -0.215692 -2.477076 31 1 0 2.380350 -2.817648 1.129540 32 1 0 6.901680 0.937119 0.556121 33 1 0 3.697519 1.114506 1.403088 34 1 0 -4.866193 2.718257 -0.270022 35 1 0 -2.444875 3.998242 -0.690654 36 1 0 -7.718319 -2.852079 -0.428978 37 1 0 -6.528346 -4.039070 -0.014869 38 1 0 0.258337 1.398486 2.087255 39 1 0 -1.311728 0.566198 2.232674 40 1 0 -3.277946 1.405945 -1.570031 41 1 0 -0.058955 1.657833 -0.358783 42 1 0 -3.469585 1.685673 1.451972 43 1 0 -1.529022 3.162099 1.474398 44 1 0 -2.534351 -1.466153 0.167831 45 1 0 -4.153830 -3.378913 0.413502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2651780 0.0634825 0.0567683 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3796.2522168585 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31377003 A.U. after 11 cycles Convg = 0.6644D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002212847 RMS 0.000437499 Step number 72 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00353 0.00461 0.00524 0.00621 Eigenvalues --- 0.00904 0.01035 0.01166 0.01365 0.01768 Eigenvalues --- 0.02158 0.02336 0.02523 0.02578 0.02645 Eigenvalues --- 0.02734 0.02865 0.02932 0.03222 0.03304 Eigenvalues --- 0.03621 0.03762 0.04150 0.04462 0.04765 Eigenvalues --- 0.05128 0.05320 0.05585 0.05865 0.05967 Eigenvalues --- 0.06009 0.06217 0.06364 0.06766 0.07335 Eigenvalues --- 0.07665 0.07875 0.09176 0.12027 0.12123 Eigenvalues --- 0.12573 0.12788 0.14145 0.14234 0.14633 Eigenvalues --- 0.15299 0.15555 0.15844 0.15911 0.15997 Eigenvalues --- 0.15999 0.16058 0.16178 0.16405 0.16748 Eigenvalues --- 0.17096 0.17248 0.17414 0.17982 0.18866 Eigenvalues --- 0.18877 0.19586 0.19795 0.20178 0.20863 Eigenvalues --- 0.22213 0.22518 0.22980 0.23281 0.23815 Eigenvalues --- 0.24185 0.24738 0.24994 0.25097 0.26038 Eigenvalues --- 0.26801 0.27505 0.29233 0.29896 0.30316 Eigenvalues --- 0.32197 0.33746 0.33961 0.34254 0.34335 Eigenvalues --- 0.34374 0.34586 0.35905 0.37304 0.38823 Eigenvalues --- 0.39244 0.41878 0.43741 0.45345 0.48032 Eigenvalues --- 0.48608 0.49427 0.50204 0.51370 0.52513 Eigenvalues --- 0.53270 0.53976 0.55267 0.56702 0.58256 Eigenvalues --- 0.61066 0.61179 0.61852 0.64523 0.67686 Eigenvalues --- 0.71877 0.75886 0.77462 0.77674 0.78490 Eigenvalues --- 0.80563 0.87575 0.91967 0.92476 0.96589 Eigenvalues --- 0.97260 0.99109 0.99887 1.00264 1.02683 Eigenvalues --- 1.03228 1.14483 2.50607 5.889651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.483 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.82718 -1.40165 0.42042 -0.30455 0.45860 Cosine: 0.525 > 0.500 Length: 1.208 GDIIS step was calculated using 5 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01754554 RMS(Int)= 0.00006572 Iteration 2 RMS(Cart)= 0.00012555 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11312 -0.00144 -0.00810 -0.00158 -0.00968 3.10343 R2 3.07793 0.00044 -0.00008 -0.00013 -0.00022 3.07771 R3 2.96537 0.00029 0.00225 0.00074 0.00299 2.96836 R4 2.79325 0.00003 0.00053 0.00006 0.00058 2.79383 R5 3.09596 0.00154 0.00558 0.00048 0.00607 3.10203 R6 2.99335 0.00028 0.00099 0.00013 0.00112 2.99447 R7 2.99171 -0.00010 -0.00124 -0.00049 -0.00173 2.98998 R8 2.82171 -0.00051 -0.00084 -0.00013 -0.00097 2.82074 R9 3.13839 -0.00001 -0.00450 0.00080 -0.00370 3.13469 R10 3.00987 0.00007 0.00081 0.00007 0.00087 3.01075 R11 2.97632 -0.00021 0.00227 -0.00019 0.00208 2.97840 R12 2.80734 -0.00023 -0.00018 -0.00042 -0.00060 2.80675 R13 2.74390 0.00053 0.00153 0.00032 0.00185 2.74575 R14 1.89568 -0.00028 -0.00202 -0.00064 -0.00266 1.89302 R15 1.87578 0.00025 0.00106 0.00022 0.00128 1.87706 R16 1.83760 0.00001 0.00008 -0.00002 0.00006 1.83767 R17 1.91270 -0.00073 -0.00198 -0.00071 -0.00268 1.91002 R18 2.64865 0.00053 -0.00069 0.00069 0.00000 2.64865 R19 1.86720 -0.00008 -0.00052 0.00053 0.00001 1.86720 R20 2.66359 0.00021 -0.00071 0.00019 -0.00053 2.66307 R21 1.84728 0.00025 -0.00035 0.00010 -0.00025 1.84703 R22 2.66610 -0.00017 0.00021 -0.00026 -0.00003 2.66608 R23 2.72523 -0.00013 -0.00015 -0.00060 -0.00074 2.72449 R24 2.34247 -0.00069 0.00023 -0.00005 0.00018 2.34265 R25 2.56818 -0.00005 0.00025 0.00005 0.00030 2.56848 R26 1.90980 -0.00008 0.00012 -0.00003 0.00010 1.90990 R27 1.90529 -0.00008 0.00011 -0.00002 0.00009 1.90538 R28 2.79764 -0.00031 0.00117 -0.00020 0.00097 2.79861 R29 2.69284 0.00001 -0.00068 -0.00029 -0.00096 2.69188 R30 2.56952 0.00001 0.00004 0.00010 0.00014 2.56966 R31 2.56043 0.00015 0.00056 -0.00008 0.00049 2.56092 R32 2.50584 -0.00011 -0.00008 -0.00012 -0.00020 2.50564 R33 2.88156 -0.00012 0.00043 -0.00032 0.00011 2.88167 R34 2.06671 -0.00018 -0.00024 -0.00000 -0.00025 2.06647 R35 2.06479 0.00014 -0.00013 0.00015 0.00002 2.06481 R36 2.92580 -0.00015 0.00009 0.00066 0.00075 2.92655 R37 2.07044 -0.00007 -0.00013 0.00008 -0.00005 2.07039 R38 2.89937 0.00009 -0.00009 -0.00023 -0.00033 2.89904 R39 2.06799 0.00011 -0.00019 -0.00001 -0.00019 2.06779 R40 2.91227 -0.00001 0.00003 0.00057 0.00058 2.91285 R41 2.08281 0.00004 -0.00021 0.00013 -0.00007 2.08274 R42 2.08197 -0.00005 0.00005 -0.00008 -0.00003 2.08194 R43 2.70517 0.00005 0.00010 0.00001 0.00011 2.70528 R44 2.57262 -0.00009 -0.00005 0.00000 -0.00005 2.57257 R45 2.04521 0.00013 0.00001 0.00013 0.00013 2.04534 R46 2.04706 -0.00003 0.00014 -0.00009 0.00005 2.04711 A1 1.78123 0.00221 0.00188 0.00109 0.00297 1.78420 A2 1.80884 0.00039 0.00246 0.00080 0.00326 1.81209 A3 1.93580 -0.00134 0.00097 -0.00035 0.00063 1.93643 A4 1.87421 -0.00155 -0.00220 -0.00068 -0.00288 1.87133 A5 1.94913 0.00028 -0.00016 -0.00033 -0.00048 1.94865 A6 2.08581 0.00033 -0.00220 -0.00025 -0.00245 2.08337 A7 1.81699 0.00043 -0.00270 0.00439 0.00169 1.81867 A8 1.82752 -0.00043 -0.00095 -0.00008 -0.00103 1.82648 A9 1.93243 0.00017 -0.00197 -0.00152 -0.00350 1.92894 A10 1.80253 -0.00058 0.00200 -0.00213 -0.00011 1.80242 A11 1.99910 0.00021 0.00188 -0.00026 0.00163 2.00073 A12 2.06143 0.00018 0.00118 0.00018 0.00139 2.06282 A13 1.81967 -0.00014 -0.00015 0.00015 -0.00000 1.81967 A14 1.80617 0.00115 0.00194 -0.00032 0.00161 1.80778 A15 1.90214 -0.00056 0.00032 -0.00051 -0.00019 1.90195 A16 1.82090 -0.00038 -0.00161 0.00020 -0.00141 1.81949 A17 1.97364 0.00000 0.00229 -0.00084 0.00146 1.97510 A18 2.11362 -0.00001 -0.00254 0.00125 -0.00129 2.11233 A19 2.13676 0.00024 0.00039 -0.00081 -0.00042 2.13634 A20 2.15137 0.00202 0.00364 -0.00212 0.00152 2.15289 A21 2.13044 0.00215 -0.00231 0.00035 -0.00195 2.12849 A22 1.91309 0.00030 -0.00054 0.00070 0.00016 1.91325 A23 1.97359 0.00028 0.00044 -0.00073 -0.00030 1.97330 A24 1.97228 -0.00022 -0.00141 -0.00022 -0.00163 1.97065 A25 2.01522 0.00018 -0.00157 0.00094 -0.00063 2.01459 A26 1.83623 0.00081 -0.00192 0.00235 0.00043 1.83666 A27 1.82761 0.00019 0.00068 0.00068 0.00136 1.82898 A28 1.93922 -0.00023 0.00036 -0.00029 0.00030 1.93952 A29 2.04294 -0.00005 0.00001 -0.00045 -0.00044 2.04250 A30 2.10684 0.00006 -0.00014 -0.00024 -0.00038 2.10646 A31 2.06051 0.00002 -0.00016 -0.00036 -0.00053 2.05999 A32 2.03456 -0.00018 -0.00026 -0.00011 -0.00036 2.03420 A33 2.13339 0.00009 0.00012 0.00021 0.00034 2.13373 A34 2.11391 0.00009 0.00010 -0.00011 0.00000 2.11391 A35 2.09766 -0.00010 -0.00031 -0.00007 -0.00038 2.09727 A36 1.92743 -0.00029 -0.00050 0.00204 0.00155 1.92898 A37 1.91355 0.00031 0.00180 -0.00249 -0.00068 1.91287 A38 1.83470 -0.00034 -0.00007 -0.00093 -0.00100 1.83370 A39 1.93316 -0.00005 -0.00024 0.00065 0.00041 1.93357 A40 1.94520 0.00048 -0.00014 0.00032 0.00017 1.94536 A41 1.90724 -0.00012 -0.00081 0.00026 -0.00055 1.90669 A42 1.89563 -0.00017 0.00065 -0.00117 -0.00056 1.89507 A43 1.85581 0.00029 0.00049 0.00094 0.00154 1.85736 A44 1.93792 0.00008 -0.00113 0.00024 -0.00091 1.93700 A45 1.99198 -0.00007 -0.00045 0.00036 -0.00013 1.99185 A46 1.86929 0.00009 0.00026 -0.00036 -0.00008 1.86922 A47 1.91412 -0.00022 0.00011 -0.00001 0.00008 1.91421 A48 1.91911 -0.00012 0.00255 -0.00107 0.00146 1.92056 A49 1.85489 0.00018 -0.00104 0.00086 -0.00011 1.85479 A50 1.87674 -0.00007 -0.00143 0.00031 -0.00115 1.87560 A51 1.96271 0.00015 -0.00123 -0.00075 -0.00202 1.96069 A52 1.92361 -0.00008 -0.00025 0.00099 0.00076 1.92437 A53 1.92373 -0.00007 0.00139 -0.00032 0.00106 1.92479 A54 1.99913 -0.00017 -0.00043 0.00078 0.00030 1.99943 A55 1.90288 0.00014 -0.00114 0.00105 -0.00013 1.90275 A56 1.95484 0.00013 0.00027 -0.00030 -0.00001 1.95482 A57 1.77121 -0.00005 0.00047 -0.00003 0.00054 1.77175 A58 1.89712 -0.00000 0.00024 -0.00010 0.00014 1.89726 A59 1.93033 -0.00006 0.00063 -0.00146 -0.00085 1.92948 A60 1.90211 -0.00007 0.00035 -0.00095 -0.00061 1.90150 A61 1.91322 0.00006 -0.00025 0.00124 0.00098 1.91419 A62 1.94100 -0.00001 0.00035 0.00018 0.00054 1.94154 A63 1.78929 -0.00011 -0.00059 0.00033 -0.00020 1.78909 A64 1.96021 0.00007 0.00056 -0.00054 -0.00001 1.96020 A65 1.95191 0.00004 -0.00049 -0.00023 -0.00075 1.95117 A66 2.06027 -0.00030 0.00063 -0.00032 0.00031 2.06058 A67 2.15938 0.00035 -0.00073 0.00012 -0.00061 2.15877 A68 2.06345 -0.00004 0.00010 0.00024 0.00034 2.06379 A69 2.03843 -0.00003 0.00005 0.00004 0.00009 2.03851 A70 2.09482 -0.00008 -0.00019 0.00009 -0.00011 2.09471 A71 2.14977 0.00010 0.00015 -0.00013 0.00003 2.14979 A72 2.10585 -0.00009 -0.00000 -0.00013 -0.00013 2.10572 A73 2.02013 -0.00004 -0.00016 0.00025 0.00008 2.02022 A74 2.15717 0.00013 0.00017 -0.00013 0.00005 2.15721 A75 2.03512 0.00002 -0.00012 0.00016 0.00005 2.03517 A76 2.13620 -0.00000 -0.00013 -0.00012 -0.00025 2.13594 A77 2.11176 -0.00002 0.00027 -0.00005 0.00021 2.11197 D1 -1.12197 -0.00153 -0.00825 -0.00282 -0.01107 -1.13304 D2 -3.06770 -0.00074 -0.00734 -0.00272 -0.01006 -3.07776 D3 0.95628 -0.00058 -0.00693 -0.00275 -0.00968 0.94660 D4 -1.10145 -0.00077 0.00188 0.00411 0.00599 -1.09547 D5 0.79458 0.00003 0.00458 0.00521 0.00980 0.80438 D6 3.11293 -0.00059 -0.00028 0.00405 0.00378 3.11670 D7 1.26667 0.00089 -0.00202 -0.00306 -0.00508 1.26160 D8 -0.61007 -0.00117 -0.00430 -0.00435 -0.00865 -0.61872 D9 -2.85208 -0.00034 -0.00012 -0.00301 -0.00313 -2.85521 D10 -2.68590 0.00053 0.00311 0.00514 0.00825 -2.67765 D11 -0.79908 -0.00010 0.00403 0.00436 0.00837 -0.79070 D12 1.44064 -0.00007 0.00361 0.00357 0.00718 1.44782 D13 -1.75193 -0.00015 0.00477 0.01041 0.01518 -1.73675 D14 2.62596 0.00038 0.00603 0.00976 0.01578 2.64174 D15 0.36075 0.00046 0.00153 0.01139 0.01294 0.37369 D16 0.31354 -0.00037 -0.00288 -0.00347 -0.00635 0.30719 D17 2.21094 -0.00026 -0.00544 0.00052 -0.00491 2.20603 D18 -1.84556 -0.00035 -0.00030 -0.00153 -0.00183 -1.84739 D19 -2.50704 0.00022 -0.00707 -0.00096 -0.00803 -2.51507 D20 1.87586 0.00027 -0.00595 -0.00111 -0.00706 1.86879 D21 -0.39500 -0.00014 -0.00431 -0.00212 -0.00643 -0.40142 D22 -1.35211 -0.00080 -0.00804 0.01574 0.00770 -1.34441 D23 0.53733 0.00028 -0.00655 0.01551 0.00896 0.54629 D24 2.86740 -0.00004 -0.00953 0.01670 0.00718 2.87458 D25 -0.56828 -0.00036 0.00616 -0.00822 -0.00205 -0.57033 D26 -2.46765 -0.00049 0.00620 -0.00833 -0.00213 -2.46979 D27 1.56747 -0.00011 0.00657 -0.00835 -0.00178 1.56570 D28 1.79310 -0.00041 0.00842 -0.00981 -0.00140 1.79170 D29 -0.34174 -0.00036 0.00784 -0.01031 -0.00248 -0.34421 D30 -2.38998 -0.00019 0.00792 -0.00890 -0.00097 -2.39095 D31 0.73990 -0.00047 0.00986 -0.00025 0.00957 0.74947 D32 2.71019 -0.00055 0.00947 0.00083 0.01033 2.72052 D33 -1.43084 -0.00044 0.00965 -0.00049 0.00915 -1.42169 D34 2.51765 0.00009 -0.00419 0.00643 0.00227 2.51992 D35 0.57218 0.00022 -0.00355 0.00590 0.00232 0.57450 D36 -1.59533 0.00013 -0.00299 0.00519 0.00220 -1.59312 D37 -2.41501 0.00013 0.01089 0.00140 0.01229 -2.40271 D38 -0.26399 0.00013 0.01103 0.00173 0.01273 -0.25126 D39 1.81716 0.00007 0.01083 0.00241 0.01326 1.83042 D40 2.00037 0.00012 -0.01214 -0.00134 -0.01347 1.98690 D41 -0.12826 -0.00011 -0.01147 -0.00034 -0.01180 -0.14006 D42 -2.18818 -0.00009 -0.01184 -0.00057 -0.01241 -2.20058 D43 0.17107 0.00002 -0.00050 0.00068 0.00018 0.17125 D44 -2.98990 -0.00009 -0.00021 0.00074 0.00053 -2.98937 D45 2.90411 0.00009 -0.00128 -0.00223 -0.00352 2.90060 D46 -0.25685 -0.00002 -0.00100 -0.00217 -0.00316 -0.26002 D47 -2.98032 -0.00052 -0.00318 -0.00372 -0.00685 -2.98717 D48 1.23600 -0.00072 -0.00397 -0.00432 -0.00833 1.22767 D49 -0.88606 -0.00046 -0.00402 -0.00427 -0.00829 -0.89436 D50 0.10641 -0.00043 -0.00334 -0.00385 -0.00715 0.09926 D51 -1.96046 -0.00064 -0.00413 -0.00445 -0.00862 -1.96908 D52 2.20067 -0.00038 -0.00418 -0.00440 -0.00859 2.19208 D53 -0.09473 0.00026 -0.00091 0.00159 0.00067 -0.09406 D54 3.06037 -0.00052 -0.00176 -0.00119 -0.00295 3.05741 D55 3.10107 0.00018 -0.00075 0.00171 0.00095 3.10202 D56 -0.02702 -0.00061 -0.00160 -0.00107 -0.00267 -0.02970 D57 -3.08620 0.00023 0.00066 0.00041 0.00107 -3.08513 D58 0.04721 0.00006 0.00172 -0.00100 0.00072 0.04793 D59 -0.00193 0.00031 0.00047 0.00028 0.00075 -0.00118 D60 3.13148 0.00014 0.00154 -0.00113 0.00040 3.13189 D61 -3.09509 -0.00033 0.00048 -0.00163 -0.00114 -3.09623 D62 0.03217 0.00050 0.00139 0.00132 0.00271 0.03488 D63 3.11160 -0.00023 0.00017 -0.00075 -0.00058 3.11102 D64 -0.00995 -0.00011 -0.00012 -0.00082 -0.00095 -0.01090 D65 0.90737 -0.00036 -0.00080 -0.00045 -0.00127 0.90610 D66 2.97056 -0.00011 -0.00119 -0.00056 -0.00172 2.96883 D67 -1.15859 -0.00015 -0.00045 -0.00078 -0.00123 -1.15982 D68 3.03065 -0.00020 0.00100 -0.00178 -0.00081 3.02984 D69 -1.18935 0.00005 0.00061 -0.00189 -0.00126 -1.19061 D70 0.96469 0.00001 0.00135 -0.00211 -0.00076 0.96393 D71 -1.12514 -0.00005 -0.00030 -0.00077 -0.00110 -1.12624 D72 0.93804 0.00020 -0.00069 -0.00088 -0.00155 0.93649 D73 3.09209 0.00016 0.00005 -0.00110 -0.00106 3.09103 D74 2.58581 -0.00004 -0.00725 -0.00097 -0.00820 2.57761 D75 0.53875 -0.00009 -0.00598 -0.00256 -0.00852 0.53022 D76 -1.49633 0.00000 -0.00702 -0.00086 -0.00788 -1.50420 D77 -1.60796 -0.00009 -0.00637 -0.00157 -0.00792 -1.61589 D78 2.62816 -0.00014 -0.00510 -0.00316 -0.00825 2.61991 D79 0.59309 -0.00005 -0.00614 -0.00146 -0.00760 0.58549 D80 0.48917 -0.00018 -0.00625 -0.00180 -0.00805 0.48112 D81 -1.55789 -0.00023 -0.00498 -0.00339 -0.00838 -1.56627 D82 2.69022 -0.00014 -0.00602 -0.00169 -0.00773 2.68249 D83 -1.56430 0.00002 0.00743 -0.00239 0.00503 -1.55927 D84 0.46221 0.00001 0.00700 -0.00122 0.00579 0.46800 D85 2.56004 0.00003 0.00634 -0.00156 0.00478 2.56481 D86 2.61823 -0.00004 0.00569 -0.00120 0.00448 2.62271 D87 -1.63844 -0.00006 0.00526 -0.00003 0.00524 -1.63320 D88 0.45938 -0.00003 0.00460 -0.00037 0.00423 0.46361 D89 0.46426 0.00000 0.00586 -0.00171 0.00415 0.46841 D90 2.49077 -0.00001 0.00543 -0.00054 0.00492 2.49569 D91 -1.69459 0.00001 0.00477 -0.00088 0.00390 -1.69069 D92 -0.68974 0.00022 -0.00005 0.00079 0.00074 -0.68900 D93 -2.70824 0.00033 -0.00005 0.00120 0.00112 -2.70712 D94 1.47138 0.00028 -0.00013 0.00176 0.00162 1.47300 D95 1.42601 0.00005 -0.00081 0.00214 0.00132 1.42733 D96 -0.59248 0.00016 -0.00081 0.00254 0.00170 -0.59078 D97 -2.69605 0.00011 -0.00089 0.00310 0.00220 -2.69385 D98 -2.84652 -0.00000 -0.00004 0.00143 0.00140 -2.84511 D99 1.41817 0.00011 -0.00004 0.00183 0.00179 1.41996 D100 -0.68540 0.00006 -0.00011 0.00239 0.00228 -0.68311 D101 -3.13979 -0.00008 -0.00130 -0.00006 -0.00137 -3.14115 D102 0.01726 0.00007 -0.00255 0.00062 -0.00194 0.01533 D103 -0.01886 -0.00019 -0.00100 0.00001 -0.00099 -0.01984 D104 3.13820 -0.00004 -0.00225 0.00069 -0.00156 3.13664 D105 0.02382 0.00008 0.00078 0.00025 0.00103 0.02485 D106 -3.13300 -0.00006 0.00201 -0.00042 0.00159 -3.13141 D107 -3.10892 0.00027 -0.00037 0.00178 0.00140 -3.10752 D108 0.01744 0.00012 0.00086 0.00110 0.00196 0.01940 Item Value Threshold Converged? Maximum Force 0.002213 0.002500 YES RMS Force 0.000437 0.001667 YES Maximum Displacement 0.064292 0.010000 NO RMS Displacement 0.017541 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877654 0.000000 3 P 2.893908 4.032535 0.000000 4 O 1.642267 1.641525 3.286872 0.000000 5 O 1.628654 3.286769 1.658806 2.546067 0.000000 6 O 4.069667 1.584603 5.318926 2.545965 4.749786 7 O 1.570788 4.106188 3.212647 2.529286 2.575762 8 O 3.133152 1.582229 4.921150 2.551821 3.709763 9 O 4.039944 5.418944 1.593219 4.768609 2.567471 10 O 3.738045 3.657746 1.576104 3.540323 2.542314 11 O 8.906627 7.077955 9.348286 7.325728 9.562257 12 O 7.150640 5.742023 7.083152 5.677441 7.582215 13 O 5.585485 4.087973 6.737629 4.067608 6.536162 14 O 1.478433 3.300921 4.139910 2.572743 2.571949 15 O 3.559793 1.492670 3.551112 2.576908 3.250731 16 O 3.087026 4.526119 1.485266 3.364762 2.561200 17 O 9.579534 7.996842 10.719615 8.114810 10.598798 18 N 10.342986 8.871530 12.391049 9.181298 11.653392 19 N 7.584706 5.968468 9.036644 6.147654 8.682415 20 N 9.713907 8.152843 11.372095 8.371721 10.916173 21 C 5.127487 2.656905 5.773310 3.506804 5.592566 22 C 6.986720 5.418772 8.053463 5.477685 7.932715 23 C 5.372542 3.560352 5.950378 3.759500 5.984773 24 C 7.689203 5.742847 8.312274 6.082741 8.378865 25 C 6.820206 4.941441 7.026736 5.224318 7.291833 26 C 8.975427 7.383109 10.390384 7.553400 10.086362 27 C 9.300671 7.775078 11.206096 8.054256 10.566357 28 C 7.057114 5.458152 8.843601 5.724633 8.249282 29 C 7.990837 6.465882 9.989966 6.781089 9.256922 30 H 2.127827 4.342196 2.647497 2.793892 2.574428 31 H 2.563527 2.172868 4.738016 2.507143 3.308860 32 H 4.501594 5.537900 2.165704 5.160090 2.899431 33 H 3.502422 2.761983 2.207642 2.984600 2.590971 34 H 9.337954 7.586623 10.011977 7.784419 10.124853 35 H 8.066858 6.616349 8.054429 6.583888 8.547829 36 H 11.212274 9.764329 13.207746 10.031520 12.528442 37 H 10.273792 8.914645 12.484641 9.222658 11.625923 38 H 5.221067 2.707122 5.341239 3.685830 5.358419 39 H 6.029920 3.410160 6.806555 4.437024 6.538916 40 H 7.359316 6.139712 8.360254 5.943104 8.343243 41 H 4.747550 3.420837 5.086551 3.230875 5.283743 42 H 7.946350 5.706638 8.667542 6.317818 8.610991 43 H 7.207654 5.076973 7.130573 5.611347 7.473920 44 H 6.022033 4.409917 7.855084 4.693542 7.199912 45 H 7.873174 6.433136 10.067398 6.799970 9.172865 6 7 8 9 10 6 O 0.000000 7 O 5.006104 0.000000 8 O 2.483044 4.568572 0.000000 9 O 6.807142 4.269863 6.091356 0.000000 10 O 4.861196 4.415353 4.732631 2.501719 0.000000 11 O 5.719072 9.037935 8.196898 10.872580 8.766063 12 O 4.820585 7.132779 7.153510 8.545576 6.579241 13 O 2.793751 5.796539 5.061743 8.330647 6.503179 14 O 4.443192 2.632669 2.789776 5.040810 4.861983 15 O 2.590518 4.765339 2.638736 4.793647 2.650189 16 O 5.525551 2.685776 5.564970 2.570232 2.665217 17 O 6.498232 9.628477 8.755580 12.306102 10.393319 18 N 7.466851 10.673210 8.816231 13.931773 12.225129 19 N 4.466273 7.810985 6.565271 10.627184 8.772296 20 N 6.640214 9.908103 8.506416 12.958246 11.133385 21 C 1.452990 5.884170 3.821621 7.278412 5.062234 22 C 4.010786 7.118835 6.339778 9.642891 7.750632 23 C 2.447460 5.723998 4.843098 7.516779 5.464242 24 C 4.338123 7.956473 6.810303 9.863314 7.735269 25 C 3.810541 7.088061 6.248892 8.537146 6.375976 26 C 5.863980 9.122026 7.960487 11.983394 10.111636 27 C 6.323544 9.606164 7.890987 12.766518 11.014898 28 C 4.006398 7.435465 5.752040 10.406779 8.641221 29 C 5.078136 8.402557 6.489520 11.526660 9.823136 30 H 5.244504 1.001742 5.075944 3.721419 3.924152 31 H 3.215465 4.009167 0.993295 5.810100 4.855268 32 H 6.983766 4.993156 6.117482 0.972453 2.523064 33 H 3.950812 4.424113 3.893736 3.345911 1.010739 34 H 6.155175 9.423630 8.592647 11.563019 9.517564 35 H 5.578224 8.010713 7.976793 9.509458 7.544375 36 H 8.329276 11.468888 9.775790 14.763083 13.041904 37 H 7.604046 10.648666 8.684942 13.990375 12.378108 38 H 2.091159 6.052298 4.016575 6.759800 4.387599 39 H 2.032304 6.850392 4.271377 8.284342 6.026869 40 H 4.855055 7.258672 7.116980 9.935284 8.187871 41 H 2.759121 4.927901 4.846642 6.651059 4.742733 42 H 4.219160 8.405621 6.622205 10.204553 7.976436 43 H 4.051265 7.629691 6.400824 8.568035 6.253894 44 H 3.016604 6.497081 4.690908 9.402394 7.674354 45 H 5.184863 8.387896 6.192846 11.554077 9.947252 11 12 13 14 15 11 O 0.000000 12 O 2.629882 0.000000 13 O 3.573993 3.064090 0.000000 14 O 9.680950 8.207873 6.215103 0.000000 15 O 7.416980 5.849724 4.937364 4.204541 0.000000 16 O 8.874804 6.498978 6.322837 4.519843 4.343832 17 O 2.691319 4.754060 4.064602 10.071986 8.762438 18 N 6.813950 8.466607 6.189173 10.171370 10.042696 19 N 3.331041 4.439710 2.348431 7.929127 6.921296 20 N 4.665305 6.487027 4.724306 9.871911 9.168463 21 C 4.567666 3.693590 2.431204 5.740377 3.016819 22 C 2.483386 2.982191 1.410826 7.590163 6.182213 23 C 3.609739 2.396544 1.441740 6.193892 4.006669 24 C 1.401606 2.413426 2.371484 8.387244 6.173232 25 C 2.397626 1.409234 2.381496 7.705466 5.113462 26 C 3.388673 5.144802 3.656535 9.313035 8.293136 27 C 5.569627 7.115927 4.858986 9.269212 8.905671 28 C 4.566018 5.365125 2.665609 7.166826 6.588437 29 C 5.581394 6.671506 4.021860 7.893965 7.661692 30 H 8.899917 6.787408 5.895638 3.436780 4.738078 31 H 8.855904 7.695552 5.542521 1.879522 3.222771 32 H 11.224701 8.962498 8.744053 5.346179 4.736160 33 H 8.153798 6.153834 5.817100 4.504604 1.643184 34 H 0.988082 3.420312 3.816900 10.027168 8.074876 35 H 2.008280 0.977405 3.557365 9.086979 6.759442 36 H 7.062827 8.896624 6.840534 11.090737 10.909103 37 H 7.621877 9.101989 6.605597 9.961780 10.153831 38 H 5.076313 3.888614 3.380192 5.947131 2.482144 39 H 4.337770 4.112131 2.744853 6.472518 3.792458 40 H 2.570651 2.944072 2.073100 8.052680 6.897620 41 H 4.323393 2.451600 2.054953 5.766141 3.768700 42 H 2.082478 3.349412 2.833241 8.504875 6.126506 43 H 2.886573 2.079603 3.297169 8.090761 4.968905 44 H 4.893563 5.180029 2.217238 6.122987 5.601594 45 H 6.563418 7.479624 4.652396 7.578066 7.703291 16 17 18 19 20 16 O 0.000000 17 O 10.166424 0.000000 18 N 12.105915 4.574519 0.000000 19 N 8.635246 2.286355 4.057083 0.000000 20 N 10.951175 2.288451 2.287026 2.385976 0.000000 21 C 5.876426 5.818923 7.558953 4.125230 6.373691 22 C 7.570992 2.682001 5.533241 1.480963 3.711211 23 C 5.670189 4.942458 7.393042 3.513047 5.877725 24 C 7.952434 2.987405 6.347273 2.542917 4.424681 25 C 6.691440 4.425713 7.661713 3.702386 5.844964 26 C 9.922613 1.239677 3.542458 1.424482 1.355180 27 C 10.888895 3.475590 1.359181 2.698115 1.325930 28 C 8.575593 3.527500 3.624444 1.359805 2.768979 29 C 9.763170 4.027403 2.417353 2.364254 2.425856 30 H 1.786377 9.725026 11.176001 8.044315 10.227809 31 H 5.347688 9.297999 9.221121 7.081869 8.992169 32 H 3.400001 12.729592 14.269677 11.013385 13.344346 33 H 3.185216 9.711257 11.381320 8.015781 10.351343 34 H 9.491207 1.775023 6.113311 2.973277 3.889675 35 H 7.434738 4.266081 8.332071 4.431694 6.222636 36 H 12.858845 4.631165 1.010673 4.596361 2.439176 37 H 12.252706 5.473204 1.008282 4.663624 3.202255 38 H 5.603744 6.675737 8.603061 5.145760 7.381565 39 H 6.962149 5.438605 6.947409 3.794040 5.837925 40 H 7.692548 2.544195 5.882748 2.085114 3.913862 41 H 4.665172 5.710104 8.230332 4.342974 6.719187 42 H 8.478919 3.267597 5.998876 2.617593 4.286908 43 H 6.974500 5.163613 8.299944 4.509770 6.549262 44 H 7.663374 4.358876 4.558991 2.073488 3.848456 45 H 9.940775 5.110528 2.704443 3.350900 3.404661 21 22 23 24 25 21 C 0.000000 22 C 3.379783 0.000000 23 C 1.524914 2.352722 0.000000 24 C 3.241765 1.548664 2.398680 0.000000 25 C 2.541097 2.393173 1.534105 1.541416 0.000000 26 C 5.412496 2.471511 4.733415 3.158444 4.574236 27 C 6.322891 4.175083 6.064576 5.033692 6.323373 28 C 4.083652 2.488323 3.864068 3.555891 4.469909 29 C 5.291314 3.736085 5.210485 4.718383 5.766806 30 H 5.912810 7.186492 5.644167 7.897865 6.888299 31 H 4.598595 6.866492 5.435683 7.483737 6.907627 32 H 7.445663 10.058087 7.853960 10.184744 8.848931 33 H 4.191719 7.073160 4.779296 7.045178 5.760565 34 H 5.146711 2.497875 4.187948 1.915347 3.201469 35 H 4.410493 3.069715 3.143250 2.332271 1.909088 36 H 8.324110 6.031808 8.050740 6.786145 8.180698 37 H 7.875333 6.132985 7.823208 7.030634 8.253510 38 H 1.093527 4.282026 2.169029 3.882593 2.865721 39 H 1.092650 3.334176 2.176803 3.009890 2.761570 40 H 4.260667 1.095605 2.992771 2.177449 2.878033 41 H 2.162917 3.103473 1.094228 3.291631 2.171317 42 H 3.135366 2.169747 2.820229 1.102137 2.187103 43 H 2.620566 3.354636 2.202395 2.202431 1.101716 44 H 3.339922 2.635560 3.302250 3.682114 4.233432 45 H 5.649082 4.618196 5.780511 5.598987 6.514471 26 27 28 29 30 26 C 0.000000 27 C 2.323882 0.000000 28 C 2.424940 2.376620 0.000000 29 C 2.790385 1.431572 1.361347 0.000000 30 H 9.335895 10.041900 7.821589 8.887635 0.000000 31 H 8.479381 8.333706 6.227449 6.916434 4.642664 32 H 12.384960 13.119438 10.753190 11.853450 4.537533 33 H 9.370499 10.190263 7.826610 8.981773 4.104331 34 H 2.662382 4.924184 4.292774 5.148557 9.357819 35 H 4.869944 7.010220 5.533114 6.761935 7.682304 36 H 3.792046 2.029104 4.401661 3.313221 11.940510 37 H 4.371975 2.064699 3.968224 2.630417 11.228904 38 H 6.378729 7.373784 5.167958 6.361663 5.953951 39 H 4.975999 5.764138 3.718710 4.804294 6.946441 40 H 2.646193 4.562051 3.196191 4.324359 7.267798 41 H 5.557910 6.902086 4.661207 6.009860 4.723589 42 H 3.215103 4.755208 3.386578 4.410659 8.420952 43 H 5.331694 6.999777 5.188693 6.430831 7.385850 44 H 3.376470 3.394861 1.082347 2.157660 6.907678 45 H 3.873425 2.209960 2.132173 1.083283 8.971956 31 32 33 34 35 31 H 0.000000 32 H 5.899183 0.000000 33 H 4.161123 3.317242 0.000000 34 H 9.218190 11.945757 8.884048 0.000000 35 H 8.539872 9.929693 7.114173 2.779775 0.000000 36 H 10.182796 15.124698 12.214589 6.268278 8.660642 37 H 9.026001 14.314305 11.525348 6.973872 9.049983 38 H 4.817954 6.837203 3.523969 5.788785 4.667502 39 H 5.132412 8.394855 5.114134 4.840248 4.645821 40 H 7.549468 10.434266 7.610980 2.439140 2.871460 41 H 5.300145 7.068287 4.197817 4.930292 3.360691 42 H 7.384068 10.438719 7.192727 2.442483 3.316901 43 H 7.149138 8.772406 5.617807 3.791608 2.495190 44 H 5.159358 9.731318 6.851347 4.821184 5.535633 45 H 6.558546 11.845161 9.084976 6.188473 7.659227 36 37 38 39 40 36 H 0.000000 37 H 1.730841 0.000000 38 H 9.359193 8.925535 0.000000 39 H 7.705832 7.290489 1.782517 0.000000 40 H 6.256545 6.526901 5.089708 4.356505 0.000000 41 H 8.887124 8.622123 2.480836 3.078854 3.460094 42 H 6.489154 6.655750 3.784820 2.543660 3.040125 43 H 8.831382 8.888383 2.582559 2.711483 3.930393 44 H 5.399052 4.754370 4.427574 3.141443 3.434972 45 H 3.700214 2.501613 6.696350 5.176084 5.251031 41 42 43 44 45 41 H 0.000000 42 H 3.862442 0.000000 43 H 2.789125 2.436603 0.000000 44 H 4.011644 3.543178 4.915134 0.000000 45 H 6.528983 5.222524 7.125530 2.518552 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.414905 -1.540811 -0.863399 2 15 0 1.676219 -0.775509 1.298123 3 15 0 4.965474 0.852803 -0.372430 4 8 0 2.096272 -0.748499 -0.288519 5 8 0 4.637282 -0.754773 -0.128245 6 8 0 0.109017 -0.541486 1.289423 7 8 0 3.456306 -1.147015 -2.383460 8 8 0 1.814450 -2.293377 1.722878 9 8 0 6.555291 0.941447 -0.317945 10 8 0 4.492758 1.534679 0.967603 11 8 0 -4.076282 3.175867 0.117954 12 8 0 -1.569615 3.577717 -0.568641 13 8 0 -1.762907 0.520696 -0.491790 14 8 0 3.379569 -2.969634 -0.485272 15 8 0 2.453314 0.244222 2.062541 16 8 0 4.401752 1.267174 -1.682593 17 8 0 -5.732732 1.303130 -0.878155 18 7 0 -6.782666 -3.074819 -0.067335 19 7 0 -4.018683 -0.119710 -0.363391 20 7 0 -6.271100 -0.891613 -0.517223 21 6 0 -0.475358 0.761755 1.556346 22 6 0 -3.083844 1.008577 -0.578557 23 6 0 -0.923974 1.422664 0.257383 24 6 0 -3.203038 2.138784 0.473483 25 6 0 -1.761604 2.684038 0.503935 26 6 0 -5.397841 0.140825 -0.606689 27 6 0 -5.843247 -2.098098 -0.171645 28 6 0 -3.588846 -1.362087 -0.015819 29 6 0 -4.470668 -2.391570 0.109955 30 1 0 3.743002 -0.191622 -2.475755 31 1 0 2.362334 -2.826543 1.088691 32 1 0 6.905765 0.902698 0.588328 33 1 0 3.700498 1.099592 1.419947 34 1 0 -4.868794 2.727782 -0.266041 35 1 0 -2.438480 4.007466 -0.693977 36 1 0 -7.710310 -2.857723 -0.404686 37 1 0 -6.512803 -4.044861 -0.014187 38 1 0 0.251075 1.389152 2.080244 39 1 0 -1.322547 0.563120 2.217178 40 1 0 -3.288729 1.410763 -1.576865 41 1 0 -0.056748 1.659190 -0.366564 42 1 0 -3.467846 1.690811 1.445029 43 1 0 -1.525103 3.161267 1.468351 44 1 0 -2.522573 -1.464445 0.139298 45 1 0 -4.135847 -3.381403 0.395660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2656223 0.0635410 0.0567879 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3796.8159326417 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31385395 A.U. after 11 cycles Convg = 0.5155D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002197032 RMS 0.000299920 Step number 73 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.43D+00 RLast= 6.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00337 0.00454 0.00530 0.00601 Eigenvalues --- 0.00886 0.01033 0.01226 0.01329 0.01768 Eigenvalues --- 0.02179 0.02365 0.02439 0.02541 0.02645 Eigenvalues --- 0.02648 0.02861 0.02923 0.03220 0.03294 Eigenvalues --- 0.03606 0.03772 0.04152 0.04465 0.04698 Eigenvalues --- 0.05125 0.05283 0.05591 0.05926 0.05997 Eigenvalues --- 0.06002 0.06214 0.06332 0.06748 0.07324 Eigenvalues --- 0.07592 0.07870 0.09181 0.11806 0.12047 Eigenvalues --- 0.12153 0.12720 0.14155 0.14257 0.14618 Eigenvalues --- 0.15268 0.15648 0.15845 0.15918 0.15999 Eigenvalues --- 0.16000 0.16059 0.16213 0.16446 0.16740 Eigenvalues --- 0.17083 0.17200 0.17376 0.18176 0.18877 Eigenvalues --- 0.18895 0.19590 0.20064 0.20148 0.20671 Eigenvalues --- 0.22375 0.22532 0.22934 0.23254 0.23797 Eigenvalues --- 0.24137 0.24704 0.24997 0.25083 0.26044 Eigenvalues --- 0.27237 0.27853 0.28883 0.29908 0.30575 Eigenvalues --- 0.30766 0.32518 0.33821 0.34043 0.34288 Eigenvalues --- 0.34360 0.34424 0.34586 0.37656 0.38801 Eigenvalues --- 0.38955 0.42267 0.43474 0.46068 0.46680 Eigenvalues --- 0.48225 0.48694 0.49538 0.51370 0.51733 Eigenvalues --- 0.52661 0.53406 0.56004 0.56942 0.59871 Eigenvalues --- 0.61065 0.61412 0.62227 0.64119 0.67711 Eigenvalues --- 0.71931 0.75783 0.77439 0.77967 0.79410 Eigenvalues --- 0.80574 0.87244 0.91804 0.92887 0.96701 Eigenvalues --- 0.97739 0.99081 0.99884 1.00220 1.01437 Eigenvalues --- 1.04697 1.14366 2.22609 5.889241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.76161 -0.07242 -1.64360 0.51775 -0.01251 DIIS coeff's: -0.01369 1.52431 -0.52300 -0.65287 0.11442 Cosine: 0.627 > 0.500 Length: 0.855 GDIIS step was calculated using 10 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02596511 RMS(Int)= 0.00014148 Iteration 2 RMS(Cart)= 0.00042177 RMS(Int)= 0.00001979 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001979 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10343 0.00024 -0.00794 0.00094 -0.00699 3.09644 R2 3.07771 0.00041 -0.00050 0.00060 0.00011 3.07782 R3 2.96836 -0.00063 0.00130 -0.00073 0.00056 2.96892 R4 2.79383 0.00007 0.00066 0.00009 0.00074 2.79458 R5 3.10203 0.00073 0.00449 0.00071 0.00520 3.10723 R6 2.99447 -0.00019 0.00057 -0.00016 0.00042 2.99488 R7 2.98998 0.00010 -0.00136 -0.00003 -0.00139 2.98859 R8 2.82074 -0.00021 -0.00048 -0.00042 -0.00090 2.81984 R9 3.13469 0.00033 -0.00318 0.00067 -0.00252 3.13217 R10 3.01075 -0.00023 0.00010 -0.00039 -0.00029 3.01046 R11 2.97840 -0.00021 0.00068 -0.00013 0.00055 2.97896 R12 2.80675 -0.00006 -0.00013 -0.00008 -0.00021 2.80654 R13 2.74575 0.00017 0.00192 -0.00035 0.00157 2.74732 R14 1.89302 0.00030 -0.00168 0.00072 -0.00096 1.89206 R15 1.87706 0.00030 0.00160 0.00005 0.00165 1.87870 R16 1.83767 0.00003 0.00014 0.00009 0.00023 1.83790 R17 1.91002 -0.00054 -0.00150 -0.00096 -0.00245 1.90757 R18 2.64865 0.00019 -0.00037 -0.00008 -0.00044 2.64821 R19 1.86720 -0.00022 -0.00022 0.00014 -0.00009 1.86712 R20 2.66307 0.00028 -0.00054 0.00026 -0.00028 2.66279 R21 1.84703 0.00027 -0.00034 0.00029 -0.00005 1.84698 R22 2.66608 -0.00013 -0.00009 -0.00030 -0.00041 2.66567 R23 2.72449 -0.00003 -0.00055 -0.00010 -0.00066 2.72383 R24 2.34265 -0.00084 0.00030 -0.00038 -0.00008 2.34257 R25 2.56848 -0.00010 0.00027 0.00010 0.00037 2.56885 R26 1.90990 -0.00011 0.00013 -0.00004 0.00009 1.90998 R27 1.90538 -0.00010 0.00011 -0.00002 0.00009 1.90547 R28 2.79861 -0.00032 0.00073 -0.00003 0.00070 2.79931 R29 2.69188 0.00027 -0.00054 0.00050 -0.00004 2.69184 R30 2.56966 0.00001 0.00037 -0.00008 0.00029 2.56995 R31 2.56092 0.00006 0.00049 -0.00005 0.00044 2.56136 R32 2.50564 -0.00008 -0.00018 -0.00003 -0.00022 2.50542 R33 2.88167 -0.00011 0.00085 -0.00071 0.00014 2.88181 R34 2.06647 -0.00009 -0.00043 0.00035 -0.00008 2.06639 R35 2.06481 0.00011 -0.00017 0.00010 -0.00008 2.06473 R36 2.92655 -0.00018 0.00004 0.00059 0.00064 2.92719 R37 2.07039 -0.00005 -0.00009 0.00007 -0.00002 2.07037 R38 2.89904 0.00008 -0.00038 0.00019 -0.00018 2.89886 R39 2.06779 0.00014 -0.00009 0.00002 -0.00007 2.06772 R40 2.91285 -0.00012 0.00015 -0.00001 0.00017 2.91302 R41 2.08274 0.00005 -0.00015 0.00017 0.00002 2.08276 R42 2.08194 -0.00003 -0.00010 0.00007 -0.00003 2.08191 R43 2.70528 0.00002 0.00012 -0.00009 0.00002 2.70530 R44 2.57257 -0.00009 -0.00008 -0.00002 -0.00010 2.57247 R45 2.04534 0.00007 0.00006 0.00006 0.00013 2.04546 R46 2.04711 -0.00005 0.00012 -0.00006 0.00006 2.04717 A1 1.78420 0.00089 0.00343 -0.00069 0.00275 1.78695 A2 1.81209 0.00005 0.00246 0.00050 0.00297 1.81506 A3 1.93643 -0.00056 -0.00067 0.00025 -0.00041 1.93602 A4 1.87133 -0.00068 -0.00235 -0.00113 -0.00350 1.86784 A5 1.94865 0.00015 -0.00052 0.00100 0.00046 1.94911 A6 2.08337 0.00024 -0.00140 -0.00009 -0.00150 2.08187 A7 1.81867 0.00005 0.00252 0.00026 0.00278 1.82145 A8 1.82648 0.00007 -0.00064 -0.00027 -0.00091 1.82558 A9 1.92894 -0.00021 -0.00250 -0.00070 -0.00320 1.92574 A10 1.80242 -0.00062 -0.00178 -0.00095 -0.00273 1.79969 A11 2.00073 0.00031 0.00085 0.00053 0.00137 2.00210 A12 2.06282 0.00036 0.00169 0.00101 0.00269 2.06551 A13 1.81967 0.00010 0.00052 0.00025 0.00077 1.82044 A14 1.80778 0.00040 0.00054 0.00119 0.00173 1.80952 A15 1.90195 -0.00029 -0.00051 -0.00060 -0.00111 1.90084 A16 1.81949 -0.00018 -0.00158 0.00038 -0.00120 1.81829 A17 1.97510 -0.00010 0.00049 -0.00027 0.00021 1.97531 A18 2.11233 0.00012 0.00058 -0.00070 -0.00012 2.11221 A19 2.13634 0.00062 -0.00071 -0.00016 -0.00087 2.13547 A20 2.15289 0.00138 0.00248 0.00043 0.00291 2.15580 A21 2.12849 0.00220 0.00226 0.00034 0.00260 2.13108 A22 1.91325 0.00024 -0.00017 -0.00022 -0.00039 1.91287 A23 1.97330 0.00042 0.00164 -0.00148 0.00016 1.97346 A24 1.97065 -0.00003 -0.00102 0.00101 -0.00001 1.97064 A25 2.01459 0.00035 -0.00079 0.00021 -0.00058 2.01401 A26 1.83666 0.00028 -0.00136 -0.00040 -0.00175 1.83491 A27 1.82898 0.00001 0.00148 -0.00110 0.00039 1.82937 A28 1.93952 -0.00011 0.00070 0.00028 0.00077 1.94030 A29 2.04250 -0.00006 -0.00027 -0.00054 -0.00081 2.04169 A30 2.10646 0.00005 -0.00028 -0.00019 -0.00047 2.10599 A31 2.05999 0.00003 -0.00044 -0.00015 -0.00060 2.05939 A32 2.03420 -0.00001 -0.00083 0.00056 -0.00026 2.03394 A33 2.13373 -0.00004 0.00078 -0.00051 0.00028 2.13401 A34 2.11391 0.00005 -0.00016 -0.00011 -0.00025 2.11366 A35 2.09727 -0.00003 -0.00027 0.00011 -0.00014 2.09713 A36 1.92898 -0.00060 0.00231 -0.00072 0.00159 1.93057 A37 1.91287 0.00043 0.00117 -0.00156 -0.00041 1.91246 A38 1.83370 -0.00023 -0.00469 0.00102 -0.00366 1.83004 A39 1.93357 -0.00002 0.00148 -0.00005 0.00142 1.93499 A40 1.94536 0.00055 -0.00019 0.00097 0.00079 1.94615 A41 1.90669 -0.00013 -0.00036 0.00036 -0.00000 1.90669 A42 1.89507 0.00003 -0.00038 0.00109 0.00075 1.89582 A43 1.85736 0.00012 0.00124 0.00044 0.00159 1.85895 A44 1.93700 0.00004 -0.00031 -0.00070 -0.00100 1.93600 A45 1.99185 -0.00008 -0.00074 -0.00024 -0.00095 1.99089 A46 1.86922 0.00003 0.00003 -0.00063 -0.00062 1.86860 A47 1.91421 -0.00014 0.00014 0.00004 0.00019 1.91440 A48 1.92056 -0.00014 0.00063 -0.00024 0.00042 1.92099 A49 1.85479 0.00007 0.00013 -0.00006 0.00000 1.85479 A50 1.87560 -0.00001 -0.00068 0.00011 -0.00055 1.87505 A51 1.96069 0.00035 -0.00171 0.00125 -0.00042 1.96027 A52 1.92437 -0.00017 0.00078 -0.00019 0.00058 1.92495 A53 1.92479 -0.00011 0.00084 -0.00092 -0.00007 1.92472 A54 1.99943 -0.00024 -0.00050 -0.00028 -0.00075 1.99868 A55 1.90275 0.00004 -0.00055 0.00021 -0.00032 1.90244 A56 1.95482 0.00016 -0.00020 0.00001 -0.00021 1.95462 A57 1.77175 0.00007 0.00127 0.00043 0.00165 1.77339 A58 1.89726 -0.00002 0.00080 -0.00010 0.00071 1.89797 A59 1.92948 -0.00002 -0.00074 -0.00026 -0.00098 1.92851 A60 1.90150 0.00001 -0.00067 0.00019 -0.00047 1.90103 A61 1.91419 -0.00003 0.00081 -0.00019 0.00063 1.91483 A62 1.94154 -0.00001 0.00044 0.00000 0.00043 1.94197 A63 1.78909 -0.00009 0.00034 -0.00007 0.00022 1.78931 A64 1.96020 0.00005 -0.00025 0.00003 -0.00020 1.96000 A65 1.95117 0.00007 -0.00067 0.00004 -0.00061 1.95055 A66 2.06058 -0.00019 0.00040 0.00001 0.00040 2.06098 A67 2.15877 0.00031 -0.00069 0.00011 -0.00059 2.15818 A68 2.06379 -0.00011 0.00030 -0.00011 0.00021 2.06400 A69 2.03851 -0.00002 0.00002 0.00003 0.00005 2.03857 A70 2.09471 -0.00008 -0.00005 -0.00003 -0.00009 2.09462 A71 2.14979 0.00010 0.00004 -0.00001 0.00003 2.14983 A72 2.10572 -0.00004 -0.00005 0.00009 0.00005 2.10578 A73 2.02022 -0.00007 0.00045 -0.00008 0.00036 2.02058 A74 2.15721 0.00011 -0.00039 -0.00001 -0.00041 2.15680 A75 2.03517 0.00001 0.00007 0.00004 0.00011 2.03529 A76 2.13594 0.00002 -0.00010 0.00025 0.00015 2.13609 A77 2.11197 -0.00004 0.00004 -0.00029 -0.00026 2.11172 D1 -1.13304 -0.00058 -0.00358 -0.00010 -0.00367 -1.13672 D2 -3.07776 -0.00018 -0.00303 0.00119 -0.00184 -3.07960 D3 0.94660 -0.00016 -0.00258 0.00079 -0.00179 0.94482 D4 -1.09547 0.00001 0.00192 0.00186 0.00378 -1.09169 D5 0.80438 0.00020 0.00522 0.00176 0.00697 0.81135 D6 3.11670 0.00009 0.00098 0.00149 0.00247 3.11918 D7 1.26160 0.00032 0.00038 -0.00635 -0.00597 1.25562 D8 -0.61872 -0.00045 -0.00359 -0.00539 -0.00896 -0.62768 D9 -2.85521 -0.00022 0.00063 -0.00564 -0.00503 -2.86024 D10 -2.67765 0.00036 0.00558 0.00097 0.00655 -2.67110 D11 -0.79070 -0.00028 0.00431 -0.00007 0.00424 -0.78646 D12 1.44782 0.00007 0.00438 0.00056 0.00495 1.45277 D13 -1.73675 0.00017 0.02725 0.00732 0.03457 -1.70218 D14 2.64174 0.00030 0.02771 0.00786 0.03557 2.67731 D15 0.37369 0.00012 0.02638 0.00693 0.03330 0.40699 D16 0.30719 -0.00023 -0.00681 -0.00060 -0.00742 0.29977 D17 2.20603 -0.00038 -0.00491 -0.00075 -0.00567 2.20036 D18 -1.84739 -0.00024 -0.00413 -0.00014 -0.00427 -1.85166 D19 -2.51507 0.00020 -0.00300 0.00008 -0.00292 -2.51799 D20 1.86879 0.00022 -0.00165 -0.00084 -0.00249 1.86630 D21 -0.40142 -0.00001 -0.00240 -0.00040 -0.00281 -0.40423 D22 -1.34441 -0.00046 0.00015 0.00848 0.00863 -1.33577 D23 0.54629 -0.00005 0.00037 0.01000 0.01037 0.55666 D24 2.87458 -0.00012 0.00020 0.00919 0.00938 2.88396 D25 -0.57033 -0.00021 -0.00171 -0.00511 -0.00681 -0.57714 D26 -2.46979 -0.00039 -0.00192 -0.00593 -0.00784 -2.47763 D27 1.56570 -0.00017 -0.00152 -0.00535 -0.00688 1.55882 D28 1.79170 -0.00047 -0.02119 -0.00720 -0.02839 1.76331 D29 -0.34421 -0.00033 -0.02533 -0.00562 -0.03095 -0.37517 D30 -2.39095 -0.00027 -0.02295 -0.00583 -0.02878 -2.41973 D31 0.74947 -0.00047 0.00584 -0.00026 0.00560 0.75507 D32 2.72052 -0.00049 0.00677 0.00026 0.00701 2.72753 D33 -1.42169 -0.00039 0.00532 0.00009 0.00541 -1.41628 D34 2.51992 0.00005 0.00018 -0.00050 -0.00035 2.51958 D35 0.57450 0.00018 -0.00029 -0.00042 -0.00068 0.57382 D36 -1.59312 0.00012 -0.00031 -0.00033 -0.00064 -1.59376 D37 -2.40271 0.00015 0.01040 0.00390 0.01431 -2.38841 D38 -0.25126 0.00014 0.01003 0.00450 0.01454 -0.23672 D39 1.83042 0.00007 0.01077 0.00442 0.01518 1.84560 D40 1.98690 0.00029 -0.00926 -0.00246 -0.01172 1.97518 D41 -0.14006 -0.00010 -0.00764 -0.00380 -0.01145 -0.15152 D42 -2.20058 -0.00001 -0.00834 -0.00276 -0.01111 -2.21169 D43 0.17125 0.00003 0.00005 0.00126 0.00132 0.17256 D44 -2.98937 -0.00008 0.00045 0.00052 0.00097 -2.98839 D45 2.90060 0.00009 -0.00266 -0.00111 -0.00377 2.89682 D46 -0.26002 -0.00001 -0.00226 -0.00185 -0.00412 -0.26413 D47 -2.98717 -0.00044 -0.00141 -0.00298 -0.00443 -2.99160 D48 1.22767 -0.00056 -0.00225 -0.00414 -0.00636 1.22132 D49 -0.89436 -0.00035 -0.00197 -0.00358 -0.00555 -0.89991 D50 0.09926 -0.00038 -0.00479 -0.00419 -0.00901 0.09025 D51 -1.96908 -0.00050 -0.00563 -0.00534 -0.01094 -1.98002 D52 2.19208 -0.00030 -0.00535 -0.00479 -0.01014 2.18194 D53 -0.09406 0.00022 0.00012 0.00103 0.00114 -0.09292 D54 3.05741 -0.00043 -0.00144 -0.00070 -0.00215 3.05526 D55 3.10202 0.00017 0.00341 0.00224 0.00565 3.10767 D56 -0.02970 -0.00048 0.00185 0.00050 0.00236 -0.02734 D57 -3.08513 0.00019 0.00127 0.00075 0.00202 -3.08311 D58 0.04793 0.00007 0.00213 0.00066 0.00278 0.05071 D59 -0.00118 0.00025 -0.00228 -0.00049 -0.00277 -0.00395 D60 3.13189 0.00012 -0.00142 -0.00059 -0.00201 3.12988 D61 -3.09623 -0.00029 -0.00203 -0.00180 -0.00383 -3.10006 D62 0.03488 0.00039 -0.00037 0.00004 -0.00033 0.03455 D63 3.11102 -0.00020 -0.00027 -0.00136 -0.00163 3.10940 D64 -0.01090 -0.00009 -0.00068 -0.00059 -0.00127 -0.01216 D65 0.90610 -0.00033 -0.00541 0.00145 -0.00394 0.90216 D66 2.96883 -0.00011 -0.00590 0.00201 -0.00392 2.96491 D67 -1.15982 -0.00013 -0.00544 0.00157 -0.00388 -1.16369 D68 3.02984 -0.00021 -0.00140 -0.00105 -0.00242 3.02743 D69 -1.19061 0.00001 -0.00190 -0.00048 -0.00240 -1.19301 D70 0.96393 -0.00001 -0.00144 -0.00092 -0.00236 0.96157 D71 -1.12624 -0.00001 -0.00095 0.00004 -0.00088 -1.12712 D72 0.93649 0.00021 -0.00144 0.00061 -0.00086 0.93563 D73 3.09103 0.00019 -0.00099 0.00017 -0.00082 3.09021 D74 2.57761 -0.00010 -0.00836 -0.00286 -0.01124 2.56637 D75 0.53022 -0.00008 -0.00826 -0.00326 -0.01153 0.51869 D76 -1.50420 -0.00009 -0.00836 -0.00314 -0.01150 -1.51571 D77 -1.61589 -0.00003 -0.00843 -0.00135 -0.00979 -1.62568 D78 2.61991 -0.00002 -0.00833 -0.00175 -0.01008 2.60983 D79 0.58549 -0.00002 -0.00843 -0.00163 -0.01005 0.57543 D80 0.48112 -0.00015 -0.00879 -0.00230 -0.01108 0.47004 D81 -1.56627 -0.00013 -0.00868 -0.00269 -0.01138 -1.57764 D82 2.68249 -0.00013 -0.00879 -0.00258 -0.01135 2.67115 D83 -1.55927 0.00008 0.00113 0.00170 0.00284 -1.55643 D84 0.46800 -0.00000 0.00194 0.00153 0.00347 0.47147 D85 2.56481 0.00005 0.00123 0.00154 0.00277 2.56758 D86 2.62271 -0.00000 0.00125 0.00130 0.00256 2.62527 D87 -1.63320 -0.00008 0.00207 0.00113 0.00319 -1.63001 D88 0.46361 -0.00003 0.00135 0.00115 0.00249 0.46611 D89 0.46841 0.00005 0.00083 0.00133 0.00216 0.47057 D90 2.49569 -0.00003 0.00164 0.00116 0.00279 2.49847 D91 -1.69069 0.00002 0.00093 0.00118 0.00209 -1.68860 D92 -0.68900 0.00026 0.00356 0.00116 0.00472 -0.68428 D93 -2.70712 0.00031 0.00382 0.00106 0.00489 -2.70223 D94 1.47300 0.00027 0.00424 0.00104 0.00530 1.47829 D95 1.42733 0.00005 0.00341 0.00116 0.00458 1.43191 D96 -0.59078 0.00010 0.00367 0.00106 0.00475 -0.58603 D97 -2.69385 0.00006 0.00409 0.00105 0.00516 -2.68869 D98 -2.84511 0.00006 0.00468 0.00117 0.00584 -2.83927 D99 1.41996 0.00010 0.00493 0.00107 0.00601 1.42597 D100 -0.68311 0.00006 0.00536 0.00106 0.00642 -0.67670 D101 -3.14115 -0.00004 -0.00012 0.00138 0.00126 -3.13990 D102 0.01533 0.00009 -0.00075 0.00171 0.00096 0.01629 D103 -0.01984 -0.00015 0.00030 0.00059 0.00089 -0.01896 D104 3.13664 -0.00002 -0.00033 0.00092 0.00059 3.13723 D105 0.02485 0.00006 0.00119 -0.00003 0.00116 0.02601 D106 -3.13141 -0.00006 0.00181 -0.00036 0.00145 -3.12996 D107 -3.10752 0.00020 0.00026 0.00007 0.00033 -3.10719 D108 0.01940 0.00007 0.00088 -0.00026 0.00062 0.02003 Item Value Threshold Converged? Maximum Force 0.002197 0.002500 YES RMS Force 0.000300 0.001667 YES Maximum Displacement 0.113618 0.010000 NO RMS Displacement 0.026138 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876136 0.000000 3 P 2.895048 4.036779 0.000000 4 O 1.638566 1.644277 3.288649 0.000000 5 O 1.628711 3.290238 1.657475 2.546045 0.000000 6 O 4.068715 1.584824 5.328128 2.551087 4.754698 7 O 1.571084 4.108669 3.214126 2.529502 2.572723 8 O 3.128952 1.581496 4.920342 2.552558 3.709085 9 O 4.041659 5.423031 1.593065 4.770053 2.567057 10 O 3.739502 3.664413 1.576396 3.544939 2.543209 11 O 8.852951 7.069263 9.326989 7.283755 9.532151 12 O 7.094853 5.731467 7.058280 5.632998 7.547646 13 O 5.530247 4.070094 6.714009 4.024838 6.498944 14 O 1.478826 3.297156 4.140580 2.569576 2.572714 15 O 3.557749 1.492193 3.553623 2.575987 3.254665 16 O 3.088717 4.529647 1.485156 3.365851 2.558992 17 O 9.521863 7.974069 10.699351 8.072230 10.561737 18 N 10.290370 8.834882 12.363276 9.143886 11.609755 19 N 7.527845 5.940962 9.011964 6.104821 8.642449 20 N 9.657355 8.121495 11.347414 8.330504 10.874739 21 C 5.113871 2.659724 5.775590 3.494955 5.592378 22 C 6.930049 5.400272 8.031793 5.434775 7.896308 23 C 5.330275 3.549424 5.934533 3.723560 5.959793 24 C 7.643723 5.735101 8.296038 6.046532 8.354451 25 C 6.777487 4.935490 7.011307 5.188557 7.269546 26 C 8.918015 7.355426 10.367098 7.510803 10.046647 27 C 9.246042 7.740361 11.178895 8.014875 10.523237 28 C 7.001480 5.425799 8.815564 5.683428 8.206624 29 C 7.937284 6.430220 9.960905 6.742538 9.213103 30 H 2.127459 4.343312 2.650999 2.791525 2.572734 31 H 2.558282 2.172956 4.737243 2.505607 3.308487 32 H 4.498429 5.539945 2.165647 5.159386 2.895153 33 H 3.503848 2.769624 2.206541 2.988592 2.594144 34 H 9.281370 7.574421 9.989957 7.741403 10.091577 35 H 8.008691 6.606101 8.028736 6.538502 8.512233 36 H 11.158423 9.728446 13.181016 9.993369 12.484859 37 H 10.223143 8.877457 12.455917 9.187715 11.581576 38 H 5.217657 2.716316 5.350695 3.681016 5.368760 39 H 6.021323 3.417964 6.812412 4.429386 6.544772 40 H 7.297239 6.123173 8.340864 5.899343 8.304267 41 H 4.697050 3.404735 5.063341 3.187677 5.248965 42 H 7.915985 5.707051 8.659984 6.293630 8.599574 43 H 7.177325 5.078135 7.123142 5.584190 7.464014 44 H 5.966875 4.377807 7.825733 4.652523 7.156830 45 H 7.822725 6.395258 10.036355 6.764566 9.128050 6 7 8 9 10 6 O 0.000000 7 O 5.011515 0.000000 8 O 2.479956 4.566960 0.000000 9 O 6.815576 4.270070 6.089814 0.000000 10 O 4.873984 4.418598 4.734226 2.500660 0.000000 11 O 5.716867 8.967024 8.188986 10.856034 8.775168 12 O 4.822742 7.060906 7.140843 8.525382 6.585637 13 O 2.794310 5.737144 5.037549 8.307033 6.501636 14 O 4.436959 2.632108 2.782693 5.041975 4.862661 15 O 2.591447 4.765572 2.639815 4.797922 2.655140 16 O 5.535217 2.689533 5.564621 2.570191 2.665292 17 O 6.482354 9.564667 8.724106 12.286868 10.397067 18 N 7.436641 10.628581 8.766152 13.899978 12.209055 19 N 4.447348 7.753169 6.529118 10.601869 8.767049 20 N 6.615285 9.853155 8.463833 12.931978 11.126264 21 C 1.453821 5.868099 3.828744 7.284010 5.076921 22 C 4.004201 7.055244 6.314377 9.622063 7.753322 23 C 2.449546 5.676500 4.831131 7.503778 5.469597 24 C 4.336032 7.898722 6.803624 9.851167 7.744598 25 C 3.811588 7.032989 6.244592 8.526952 6.386556 26 C 5.843285 9.062777 7.923259 11.959764 10.108694 27 C 6.295618 9.557091 7.843864 12.736252 11.001677 28 C 3.983205 7.383945 5.709309 10.376356 8.628443 29 C 5.050492 8.356347 6.441294 11.493918 9.806369 30 H 5.249080 1.001234 5.073373 3.725172 3.928220 31 H 3.211456 4.004341 0.994167 5.809106 4.857575 32 H 6.990597 4.989479 6.111722 0.972574 2.524464 33 H 3.962382 4.426157 3.898859 3.345664 1.009441 34 H 6.150107 9.351662 8.578667 11.544511 9.525168 35 H 5.579569 7.934232 7.964688 9.488414 7.551487 36 H 8.299730 11.421889 9.726258 14.732653 13.028234 37 H 7.574413 10.608294 8.632904 13.956310 12.359115 38 H 2.091556 6.044820 4.032093 6.774387 4.408421 39 H 2.030218 6.836685 4.288002 8.294638 6.044891 40 H 4.853478 7.187033 7.088200 9.915939 8.196950 41 H 2.763588 4.873607 4.826708 6.630278 4.741970 42 H 4.219462 8.364154 6.628518 10.201687 7.989975 43 H 4.052294 7.586042 6.408192 8.568108 6.270630 44 H 2.996660 6.447311 4.648802 9.370340 7.659439 45 H 5.155866 8.348299 6.140781 11.517909 9.925086 11 12 13 14 15 11 O 0.000000 12 O 2.628181 0.000000 13 O 3.571621 3.061582 0.000000 14 O 9.627417 8.153689 6.155261 0.000000 15 O 7.427949 5.857131 4.933190 4.202577 0.000000 16 O 8.830863 6.451341 6.291423 4.521700 4.343186 17 O 2.691346 4.765733 4.065086 10.004333 8.756756 18 N 6.821766 8.473112 6.190980 10.102777 10.013995 19 N 3.335053 4.445154 2.349190 7.862215 6.907697 20 N 4.670434 6.495450 4.725630 9.801802 9.149781 21 C 4.566093 3.693574 2.431342 5.727644 3.029179 22 C 2.482886 2.987692 1.410612 7.527098 6.180153 23 C 3.608351 2.395943 1.441389 6.151602 4.009654 24 C 1.401370 2.413917 2.373001 8.341500 6.182614 25 C 2.397243 1.409087 2.381142 7.664780 5.124710 26 C 3.391577 5.153385 3.657240 9.244306 8.280089 27 C 5.576937 7.122152 4.860475 9.199806 8.880851 28 C 4.573611 5.368196 2.666775 7.099142 6.567152 29 C 5.589961 6.675189 4.023215 7.825925 7.634647 30 H 8.828869 6.714268 5.839683 3.436452 4.737141 31 H 8.830799 7.666896 5.502296 1.870802 3.226011 32 H 11.223947 8.958072 8.726440 5.340591 4.741225 33 H 8.163321 6.159349 5.815349 4.506960 1.649725 34 H 0.988037 3.422694 3.815390 9.967931 8.081927 35 H 2.006713 0.977377 3.555198 9.029874 6.768320 36 H 7.068789 8.904061 6.842013 11.020557 10.882205 37 H 7.630135 9.107442 6.607400 9.894041 10.122673 38 H 5.077577 3.891521 3.380689 5.946585 2.502757 39 H 4.336515 4.112033 2.746173 6.466178 3.810104 40 H 2.567579 2.958869 2.072210 7.980997 6.900133 41 H 4.322048 2.451332 2.054220 5.716449 3.764525 42 H 2.082141 3.348580 2.841070 8.476160 6.141193 43 H 2.888218 2.079758 3.297341 8.064948 4.987641 44 H 4.901840 5.181010 2.218617 6.056665 5.580019 45 H 6.572949 7.481801 4.653637 7.512027 7.670983 16 17 18 19 20 16 O 0.000000 17 O 10.136936 0.000000 18 N 12.083250 4.574478 0.000000 19 N 8.606186 2.286573 4.057516 0.000000 20 N 10.925138 2.288264 2.287133 2.386306 0.000000 21 C 5.868550 5.804715 7.536389 4.109677 6.353505 22 C 7.539069 2.682226 5.533922 1.481331 3.711638 23 C 5.642269 4.940587 7.386691 3.508607 5.872800 24 C 7.918061 2.981129 6.347523 2.542724 4.422232 25 C 6.655960 4.425222 7.659200 3.701072 5.842827 26 C 9.894368 1.239634 3.542725 1.424460 1.355414 27 C 10.864203 3.475392 1.359378 2.698365 1.325813 28 C 8.548008 3.527742 3.624609 1.359960 2.769071 29 C 9.738050 4.027382 2.417470 2.364379 2.425788 30 H 1.791443 9.666598 11.136397 7.991381 10.178555 31 H 5.346386 9.250240 9.159890 7.031022 8.935645 32 H 3.400902 12.718407 14.235299 10.992281 13.320505 33 H 3.181577 9.712407 11.363213 8.008964 10.341810 34 H 9.449657 1.776056 6.123215 2.978810 3.897103 35 H 7.384808 4.280678 8.342889 4.439799 6.234718 36 H 12.836334 4.630384 1.010720 4.596382 2.438712 37 H 12.231690 5.472660 1.008331 4.663868 3.201921 38 H 5.600003 6.663999 8.578787 5.131798 7.361798 39 H 6.955549 5.416243 6.918652 3.773495 5.809841 40 H 7.662579 2.547727 5.881891 2.084965 3.914400 41 H 4.631568 5.715642 8.228559 4.343097 6.720502 42 H 8.453729 3.250079 5.994521 2.614742 4.276430 43 H 6.944019 5.158003 8.291382 4.504729 6.541189 44 H 7.635230 4.359544 4.558965 2.073911 3.848637 45 H 9.917162 5.110557 2.704632 3.350959 3.404667 21 22 23 24 25 21 C 0.000000 22 C 3.374261 0.000000 23 C 1.524988 2.352880 0.000000 24 C 3.239591 1.549002 2.398880 0.000000 25 C 2.540720 2.395110 1.534009 1.541503 0.000000 26 C 5.394734 2.471610 4.729222 3.154321 4.572230 27 C 6.301937 4.175557 6.058645 5.034109 6.321277 28 C 4.068147 2.488974 3.858862 3.560581 4.469626 29 C 5.272577 3.736605 5.204385 4.722048 5.765572 30 H 5.894827 7.127016 5.596815 7.840033 6.831761 31 H 4.599073 6.824478 5.411407 7.462102 6.889797 32 H 7.457084 10.045180 7.849297 10.184985 8.852286 33 H 4.206580 7.074851 4.783913 7.054646 5.770877 34 H 5.142640 2.497532 4.186889 1.913888 3.201583 35 H 4.410265 3.075668 3.142834 2.333085 1.909212 36 H 8.301213 6.031924 8.044579 6.784361 8.177684 37 H 7.854382 6.133393 7.817135 7.032339 8.251606 38 H 1.093486 4.279097 2.170083 3.882198 2.867568 39 H 1.092610 3.325942 2.177398 3.007036 2.761434 40 H 4.260862 1.095595 2.999025 2.177879 2.886276 41 H 2.163372 3.107145 1.094190 3.292531 2.171155 42 H 3.135143 2.170582 2.823024 1.102149 2.186477 43 H 2.620393 3.354991 2.202156 2.202055 1.101698 44 H 3.329949 2.636721 3.298204 3.690132 4.235021 45 H 5.630926 4.618665 5.773965 5.604064 6.513329 26 27 28 29 30 26 C 0.000000 27 C 2.323888 0.000000 28 C 2.424885 2.376669 0.000000 29 C 2.790269 1.431585 1.361293 0.000000 30 H 9.282078 9.998059 7.774766 8.846031 0.000000 31 H 8.427171 8.274210 6.171551 6.856569 4.637743 32 H 12.366266 13.088562 10.723411 11.818815 4.538875 33 H 9.365233 10.175137 7.812909 8.963849 4.105094 34 H 2.667567 4.933530 4.301388 5.158582 9.287400 35 H 4.881676 7.020421 5.539481 6.769532 7.604925 36 H 3.791839 2.028827 4.401451 3.313012 11.899101 37 H 4.371860 2.064649 3.968263 2.630540 11.193347 38 H 6.362491 7.352129 5.152566 6.341840 5.943427 39 H 4.950467 5.737173 3.701723 4.782831 6.929957 40 H 2.647861 4.560816 3.193230 4.321506 7.203152 41 H 5.560291 6.900623 4.657489 6.005763 4.669548 42 H 3.202142 4.751623 3.394455 4.415542 8.377605 43 H 5.324328 6.992335 5.185784 6.425860 7.338941 44 H 3.376667 3.394830 1.082413 2.157434 6.862146 45 H 3.873345 2.210086 2.132000 1.083316 8.936145 31 32 33 34 35 31 H 0.000000 32 H 5.893592 0.000000 33 H 4.167387 3.319310 0.000000 34 H 9.186454 11.941306 8.891523 0.000000 35 H 8.510550 9.925696 7.120777 2.783436 0.000000 36 H 10.121284 15.092556 12.198482 6.276255 8.672155 37 H 8.963447 14.275546 11.504789 6.983736 9.059653 38 H 4.829624 6.859489 3.545229 5.787435 4.670281 39 H 5.141996 8.412040 5.133138 4.834558 4.645465 40 H 7.501238 10.423785 7.618212 2.434534 2.884856 41 H 5.267623 7.055393 4.195088 4.931019 3.360622 42 H 7.377992 10.447300 7.207089 2.438714 3.315684 43 H 7.145529 8.787939 5.634583 3.791787 2.495845 44 H 5.104176 9.699233 6.836299 4.829722 5.539711 45 H 6.496636 11.804280 9.062127 6.199233 7.665607 36 37 38 39 40 36 H 0.000000 37 H 1.730612 0.000000 38 H 9.334937 8.902332 0.000000 39 H 7.675530 7.265029 1.782449 0.000000 40 H 6.255741 6.524395 5.094331 4.352014 0.000000 41 H 8.886723 8.619447 2.481802 3.079514 3.472292 42 H 6.480718 6.655440 3.783965 2.542760 3.039071 43 H 8.821797 8.881277 2.584446 2.712045 3.937340 44 H 5.398729 4.754163 4.416858 3.135179 3.431344 45 H 3.700239 2.502054 6.675807 5.157527 5.247398 41 42 43 44 45 41 H 0.000000 42 H 3.864994 0.000000 43 H 2.788047 2.433420 0.000000 44 H 4.005692 3.559133 4.916052 0.000000 45 H 6.522737 5.231155 7.121221 2.517946 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.377178 -1.522666 -0.888256 2 15 0 1.663808 -0.790330 1.302681 3 15 0 4.961924 0.841250 -0.357427 4 8 0 2.074124 -0.730711 -0.288461 5 8 0 4.616125 -0.766364 -0.149529 6 8 0 0.097515 -0.548949 1.314045 7 8 0 3.416069 -1.099330 -2.400731 8 8 0 1.794303 -2.317849 1.690994 9 8 0 6.552892 0.910442 -0.313949 10 8 0 4.509492 1.498690 1.002022 11 8 0 -4.053654 3.187993 0.095187 12 8 0 -1.539326 3.582004 -0.560740 13 8 0 -1.743438 0.528024 -0.491276 14 8 0 3.328502 -2.959133 -0.540232 15 8 0 2.454547 0.208302 2.079923 16 8 0 4.392414 1.292487 -1.652701 17 8 0 -5.714722 1.306304 -0.876123 18 7 0 -6.762209 -3.071105 -0.059472 19 7 0 -3.999144 -0.115166 -0.361699 20 7 0 -6.251916 -0.887886 -0.511285 21 6 0 -0.480705 0.759459 1.573516 22 6 0 -3.064907 1.013252 -0.581275 23 6 0 -0.910423 1.424571 0.270230 24 6 0 -3.189039 2.148920 0.464791 25 6 0 -1.745833 2.688741 0.509290 26 6 0 -5.378866 0.144912 -0.602146 27 6 0 -5.822972 -2.094319 -0.167327 28 6 0 -3.568062 -1.358358 -0.017991 29 6 0 -4.449452 -2.387920 0.109577 30 1 0 3.707739 -0.144391 -2.474814 31 1 0 2.328952 -2.841825 1.036802 32 1 0 6.910499 0.838130 0.587599 33 1 0 3.712671 1.067644 1.447271 34 1 0 -4.845713 2.739905 -0.289619 35 1 0 -2.405085 4.015145 -0.695340 36 1 0 -7.690588 -2.853576 -0.394655 37 1 0 -6.491908 -4.041301 -0.010608 38 1 0 0.243565 1.380731 2.107524 39 1 0 -1.336211 0.563545 2.224303 40 1 0 -3.268948 1.409436 -1.582142 41 1 0 -0.034944 1.658882 -0.342864 42 1 0 -3.465968 1.707286 1.435874 43 1 0 -1.517273 3.164156 1.476492 44 1 0 -2.501256 -1.461375 0.133437 45 1 0 -4.113492 -3.377909 0.393527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2654110 0.0639757 0.0571760 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3800.8666632182 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31393993 A.U. after 11 cycles Convg = 0.6564D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001617448 RMS 0.000245990 Step number 74 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 1.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00316 0.00450 0.00525 0.00564 Eigenvalues --- 0.00891 0.01031 0.01228 0.01288 0.01758 Eigenvalues --- 0.02189 0.02305 0.02455 0.02550 0.02630 Eigenvalues --- 0.02645 0.02858 0.02924 0.03204 0.03273 Eigenvalues --- 0.03576 0.03785 0.04135 0.04453 0.04725 Eigenvalues --- 0.05107 0.05241 0.05574 0.05911 0.05975 Eigenvalues --- 0.05993 0.06209 0.06350 0.06746 0.07332 Eigenvalues --- 0.07603 0.07859 0.09169 0.11706 0.12138 Eigenvalues --- 0.12201 0.12701 0.14172 0.14216 0.14612 Eigenvalues --- 0.15290 0.15625 0.15846 0.15929 0.15997 Eigenvalues --- 0.15999 0.16064 0.16244 0.16477 0.16728 Eigenvalues --- 0.16943 0.17276 0.17360 0.18112 0.18798 Eigenvalues --- 0.18905 0.19530 0.19860 0.20129 0.20478 Eigenvalues --- 0.22347 0.22498 0.22873 0.23109 0.23781 Eigenvalues --- 0.23995 0.24703 0.24995 0.25100 0.25957 Eigenvalues --- 0.26062 0.27354 0.28057 0.29476 0.29943 Eigenvalues --- 0.30673 0.32264 0.33818 0.34017 0.34288 Eigenvalues --- 0.34355 0.34432 0.34587 0.37092 0.38768 Eigenvalues --- 0.38905 0.42340 0.43377 0.44653 0.45941 Eigenvalues --- 0.48105 0.48632 0.49525 0.51322 0.51602 Eigenvalues --- 0.52706 0.53474 0.56029 0.57229 0.60251 Eigenvalues --- 0.61064 0.61655 0.62101 0.65573 0.67796 Eigenvalues --- 0.71938 0.75538 0.77208 0.78105 0.79176 Eigenvalues --- 0.80733 0.86916 0.91012 0.93639 0.96583 Eigenvalues --- 0.97623 0.99142 0.99917 1.00295 1.01484 Eigenvalues --- 1.05686 1.14291 2.17355 5.863991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.463 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.06839 -1.67038 0.59191 -0.14032 0.36495 DIIS coeff's: -0.61425 0.98299 -0.93564 1.15348 -1.20925 DIIS coeff's: 0.32610 0.68958 -1.27230 0.66473 Cosine: 0.565 > 0.500 Length: 0.756 GDIIS step was calculated using 14 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01953900 RMS(Int)= 0.00006973 Iteration 2 RMS(Cart)= 0.00019767 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09644 0.00162 -0.00009 0.00082 0.00073 3.09717 R2 3.07782 0.00025 0.00016 0.00009 0.00025 3.07806 R3 2.96892 -0.00061 -0.00078 0.00011 -0.00067 2.96825 R4 2.79458 -0.00008 0.00033 -0.00012 0.00020 2.79478 R5 3.10723 0.00010 0.00044 0.00050 0.00093 3.10817 R6 2.99488 -0.00061 -0.00023 -0.00038 -0.00062 2.99426 R7 2.98859 0.00021 0.00016 0.00006 0.00022 2.98881 R8 2.81984 0.00001 -0.00003 -0.00005 -0.00007 2.81976 R9 3.13217 0.00049 0.00106 0.00053 0.00159 3.13376 R10 3.01046 -0.00013 -0.00104 0.00009 -0.00094 3.00952 R11 2.97896 -0.00009 -0.00139 0.00020 -0.00120 2.97776 R12 2.80654 0.00003 0.00022 -0.00014 0.00008 2.80662 R13 2.74732 -0.00032 0.00041 -0.00034 0.00007 2.74739 R14 1.89206 0.00046 0.00055 -0.00001 0.00054 1.89260 R15 1.87870 -0.00000 0.00078 -0.00017 0.00061 1.87932 R16 1.83790 -0.00008 0.00021 -0.00013 0.00008 1.83798 R17 1.90757 -0.00013 -0.00046 -0.00016 -0.00062 1.90695 R18 2.64821 0.00036 0.00001 0.00027 0.00028 2.64849 R19 1.86712 -0.00020 0.00005 0.00002 0.00007 1.86719 R20 2.66279 0.00029 0.00031 0.00015 0.00046 2.66325 R21 1.84698 0.00024 0.00008 0.00029 0.00038 1.84735 R22 2.66567 -0.00011 -0.00039 -0.00019 -0.00059 2.66508 R23 2.72383 -0.00002 -0.00059 -0.00007 -0.00067 2.72317 R24 2.34257 -0.00081 -0.00024 -0.00018 -0.00042 2.34215 R25 2.56885 -0.00016 0.00017 -0.00005 0.00011 2.56896 R26 1.90998 -0.00012 -0.00001 -0.00002 -0.00003 1.90996 R27 1.90547 -0.00012 -0.00001 -0.00002 -0.00004 1.90543 R28 2.79931 -0.00041 -0.00011 -0.00012 -0.00023 2.79908 R29 2.69184 0.00017 0.00036 0.00010 0.00046 2.69230 R30 2.56995 -0.00012 0.00031 -0.00022 0.00009 2.57004 R31 2.56136 -0.00003 0.00017 -0.00018 -0.00000 2.56136 R32 2.50542 -0.00002 -0.00021 0.00009 -0.00011 2.50531 R33 2.88181 -0.00007 0.00054 -0.00051 0.00003 2.88184 R34 2.06639 -0.00001 0.00021 -0.00003 0.00019 2.06658 R35 2.06473 0.00008 -0.00013 0.00004 -0.00009 2.06464 R36 2.92719 -0.00017 0.00028 0.00059 0.00087 2.92805 R37 2.07037 -0.00003 0.00006 -0.00001 0.00005 2.07043 R38 2.89886 0.00008 0.00003 -0.00010 -0.00006 2.89880 R39 2.06772 0.00012 0.00012 0.00004 0.00016 2.06788 R40 2.91302 -0.00002 0.00012 -0.00015 -0.00003 2.91299 R41 2.08276 0.00002 -0.00000 -0.00006 -0.00006 2.08270 R42 2.08191 0.00001 -0.00004 0.00008 0.00003 2.08194 R43 2.70530 0.00003 0.00003 -0.00001 0.00001 2.70532 R44 2.57247 -0.00006 -0.00008 0.00006 -0.00002 2.57245 R45 2.04546 0.00003 0.00008 0.00011 0.00019 2.04565 R46 2.04717 -0.00008 -0.00003 -0.00005 -0.00009 2.04708 A1 1.78695 0.00028 0.00115 -0.00005 0.00111 1.78806 A2 1.81506 -0.00025 -0.00001 -0.00040 -0.00042 1.81464 A3 1.93602 -0.00012 -0.00051 -0.00041 -0.00092 1.93510 A4 1.86784 -0.00012 -0.00091 0.00002 -0.00087 1.86696 A5 1.94911 -0.00003 0.00022 -0.00018 0.00006 1.94917 A6 2.08187 0.00023 0.00016 0.00088 0.00105 2.08291 A7 1.82145 -0.00026 0.00110 0.00100 0.00210 1.82355 A8 1.82558 0.00020 -0.00035 0.00053 0.00018 1.82575 A9 1.92574 -0.00010 -0.00037 -0.00136 -0.00172 1.92402 A10 1.79969 -0.00029 -0.00266 0.00047 -0.00220 1.79748 A11 2.00210 0.00014 0.00019 -0.00037 -0.00019 2.00191 A12 2.06551 0.00027 0.00198 0.00000 0.00198 2.06748 A13 1.82044 0.00016 0.00100 0.00013 0.00111 1.82155 A14 1.80952 -0.00013 0.00009 -0.00043 -0.00034 1.80917 A15 1.90084 -0.00006 -0.00161 0.00032 -0.00129 1.89955 A16 1.81829 -0.00002 -0.00113 0.00038 -0.00076 1.81753 A17 1.97531 -0.00006 -0.00066 0.00018 -0.00048 1.97483 A18 2.11221 0.00012 0.00231 -0.00054 0.00178 2.11399 A19 2.13547 0.00102 0.00048 -0.00000 0.00048 2.13595 A20 2.15580 0.00040 -0.00127 0.00008 -0.00119 2.15460 A21 2.13108 0.00112 0.00189 -0.00024 0.00165 2.13273 A22 1.91287 0.00028 0.00017 -0.00079 -0.00062 1.91224 A23 1.97346 0.00032 -0.00044 0.00143 0.00099 1.97445 A24 1.97064 0.00002 0.00142 -0.00030 0.00112 1.97176 A25 2.01401 0.00030 0.00151 -0.00014 0.00137 2.01538 A26 1.83491 0.00042 -0.00058 0.00053 -0.00005 1.83486 A27 1.82937 -0.00001 0.00060 -0.00051 0.00009 1.82945 A28 1.94030 -0.00010 0.00056 -0.00029 0.00023 1.94053 A29 2.04169 -0.00003 -0.00055 -0.00004 -0.00059 2.04110 A30 2.10599 0.00003 -0.00027 -0.00005 -0.00032 2.10567 A31 2.05939 0.00003 -0.00031 -0.00004 -0.00034 2.05905 A32 2.03394 -0.00018 -0.00029 -0.00010 -0.00039 2.03355 A33 2.13401 0.00002 0.00021 -0.00004 0.00017 2.13417 A34 2.11366 0.00016 -0.00014 0.00017 0.00002 2.11368 A35 2.09713 -0.00003 0.00006 0.00006 0.00012 2.09725 A36 1.93057 -0.00055 0.00074 0.00020 0.00094 1.93151 A37 1.91246 0.00035 -0.00084 0.00065 -0.00020 1.91227 A38 1.83004 -0.00005 -0.00268 0.00046 -0.00221 1.82782 A39 1.93499 -0.00007 0.00103 -0.00085 0.00018 1.93518 A40 1.94615 0.00044 0.00100 0.00022 0.00121 1.94736 A41 1.90669 -0.00010 0.00054 -0.00060 -0.00006 1.90663 A42 1.89582 0.00006 0.00051 -0.00008 0.00045 1.89627 A43 1.85895 0.00014 0.00074 0.00029 0.00101 1.85996 A44 1.93600 0.00002 -0.00067 -0.00029 -0.00096 1.93505 A45 1.99089 -0.00014 -0.00044 -0.00009 -0.00053 1.99037 A46 1.86860 0.00002 -0.00007 -0.00021 -0.00028 1.86832 A47 1.91440 -0.00011 -0.00011 0.00036 0.00026 1.91466 A48 1.92099 -0.00005 -0.00005 0.00015 0.00010 1.92109 A49 1.85479 0.00004 -0.00009 0.00037 0.00026 1.85505 A50 1.87505 -0.00003 0.00026 -0.00065 -0.00039 1.87465 A51 1.96027 0.00031 0.00079 0.00006 0.00085 1.96112 A52 1.92495 -0.00018 -0.00044 0.00010 -0.00035 1.92460 A53 1.92472 -0.00008 -0.00046 -0.00005 -0.00051 1.92421 A54 1.99868 -0.00021 -0.00054 -0.00003 -0.00057 1.99812 A55 1.90244 0.00009 0.00041 -0.00018 0.00025 1.90268 A56 1.95462 0.00007 -0.00027 -0.00028 -0.00056 1.95406 A57 1.77339 -0.00000 0.00075 -0.00003 0.00069 1.77408 A58 1.89797 0.00001 0.00022 0.00031 0.00053 1.89850 A59 1.92851 0.00005 -0.00049 0.00025 -0.00024 1.92826 A60 1.90103 0.00004 -0.00027 0.00035 0.00008 1.90111 A61 1.91483 -0.00004 0.00058 -0.00029 0.00029 1.91512 A62 1.94197 -0.00002 -0.00003 -0.00000 -0.00004 1.94193 A63 1.78931 -0.00007 0.00006 -0.00005 -0.00000 1.78931 A64 1.96000 0.00002 -0.00029 -0.00017 -0.00045 1.95955 A65 1.95055 0.00006 -0.00003 0.00015 0.00013 1.95068 A66 2.06098 -0.00031 0.00008 -0.00045 -0.00036 2.06062 A67 2.15818 0.00045 -0.00009 0.00058 0.00050 2.15868 A68 2.06400 -0.00014 -0.00001 -0.00013 -0.00013 2.06387 A69 2.03857 -0.00002 -0.00010 0.00008 -0.00002 2.03855 A70 2.09462 -0.00007 0.00003 -0.00004 -0.00002 2.09460 A71 2.14983 0.00009 0.00006 -0.00003 0.00003 2.14986 A72 2.10578 -0.00008 0.00001 -0.00008 -0.00007 2.10571 A73 2.02058 -0.00010 0.00042 -0.00034 0.00008 2.02066 A74 2.15680 0.00018 -0.00043 0.00041 -0.00001 2.15679 A75 2.03529 -0.00002 0.00009 0.00000 0.00009 2.03538 A76 2.13609 0.00002 0.00029 -0.00021 0.00008 2.13616 A77 2.11172 0.00000 -0.00038 0.00020 -0.00018 2.11154 D1 -1.13672 -0.00014 -0.00140 -0.00078 -0.00218 -1.13889 D2 -3.07960 -0.00004 -0.00084 -0.00066 -0.00149 -3.08109 D3 0.94482 -0.00008 -0.00069 -0.00121 -0.00192 0.94290 D4 -1.09169 0.00036 0.00586 0.00065 0.00649 -1.08519 D5 0.81135 0.00017 0.00598 0.00019 0.00618 0.81753 D6 3.11918 0.00035 0.00567 0.00124 0.00690 3.12608 D7 1.25562 0.00012 -0.00462 0.00067 -0.00396 1.25167 D8 -0.62768 -0.00005 -0.00559 0.00088 -0.00470 -0.63239 D9 -2.86024 -0.00009 -0.00520 0.00038 -0.00482 -2.86506 D10 -2.67110 0.00018 0.00416 0.00089 0.00506 -2.66604 D11 -0.78646 -0.00016 0.00151 0.00195 0.00346 -0.78300 D12 1.45277 0.00024 0.00348 0.00147 0.00495 1.45772 D13 -1.70218 0.00017 0.01048 0.00459 0.01507 -1.68711 D14 2.67731 0.00014 0.01143 0.00352 0.01495 2.69227 D15 0.40699 -0.00006 0.01089 0.00339 0.01427 0.42127 D16 0.29977 -0.00006 0.00259 -0.00516 -0.00258 0.29719 D17 2.20036 -0.00039 0.00271 -0.00372 -0.00102 2.19935 D18 -1.85166 -0.00027 0.00203 -0.00381 -0.00177 -1.85343 D19 -2.51799 0.00019 0.00219 -0.00058 0.00161 -2.51638 D20 1.86630 0.00020 0.00306 -0.00088 0.00218 1.86848 D21 -0.40423 0.00017 0.00115 -0.00014 0.00102 -0.40322 D22 -1.33577 -0.00021 0.01052 -0.00061 0.00991 -1.32586 D23 0.55666 -0.00031 0.01055 -0.00090 0.00966 0.56632 D24 2.88396 -0.00021 0.01219 -0.00116 0.01102 2.89499 D25 -0.57714 -0.00012 -0.01901 -0.00246 -0.02146 -0.59860 D26 -2.47763 -0.00024 -0.01970 -0.00258 -0.02228 -2.49991 D27 1.55882 -0.00023 -0.01953 -0.00276 -0.02230 1.53652 D28 1.76331 -0.00048 -0.01903 -0.00459 -0.02363 1.73968 D29 -0.37517 -0.00026 -0.02027 -0.00409 -0.02435 -0.39952 D30 -2.41973 -0.00029 -0.01905 -0.00395 -0.02300 -2.44273 D31 0.75507 -0.00033 -0.00013 0.00251 0.00239 0.75746 D32 2.72753 -0.00040 0.00075 0.00234 0.00308 2.73061 D33 -1.41628 -0.00023 0.00023 0.00235 0.00257 -1.41371 D34 2.51958 0.00004 0.00272 -0.00135 0.00136 2.52093 D35 0.57382 0.00012 0.00249 -0.00133 0.00117 0.57499 D36 -1.59376 0.00008 0.00214 -0.00132 0.00082 -1.59294 D37 -2.38841 0.00012 0.00688 0.00091 0.00777 -2.38064 D38 -0.23672 0.00007 0.00708 0.00093 0.00800 -0.22872 D39 1.84560 0.00004 0.00703 0.00138 0.00840 1.85400 D40 1.97518 0.00027 -0.00477 -0.00033 -0.00510 1.97007 D41 -0.15152 -0.00009 -0.00564 -0.00071 -0.00636 -0.15787 D42 -2.21169 0.00000 -0.00518 -0.00052 -0.00570 -2.21739 D43 0.17256 0.00002 0.00083 0.00021 0.00105 0.17361 D44 -2.98839 -0.00006 0.00016 0.00064 0.00080 -2.98760 D45 2.89682 0.00008 -0.00213 -0.00012 -0.00226 2.89457 D46 -0.26413 0.00001 -0.00281 0.00030 -0.00251 -0.26664 D47 -2.99160 -0.00037 -0.00034 -0.00167 -0.00202 -2.99362 D48 1.22132 -0.00050 -0.00135 -0.00193 -0.00327 1.21804 D49 -0.89991 -0.00029 -0.00089 -0.00218 -0.00307 -0.90298 D50 0.09025 -0.00031 -0.00448 -0.00126 -0.00575 0.08450 D51 -1.98002 -0.00044 -0.00550 -0.00152 -0.00700 -1.98702 D52 2.18194 -0.00023 -0.00503 -0.00177 -0.00680 2.17514 D53 -0.09292 0.00014 -0.00012 0.00091 0.00078 -0.09213 D54 3.05526 -0.00033 -0.00107 0.00013 -0.00095 3.05431 D55 3.10767 0.00008 0.00395 0.00051 0.00446 3.11213 D56 -0.02734 -0.00039 0.00300 -0.00027 0.00273 -0.02461 D57 -3.08311 0.00017 0.00215 -0.00008 0.00207 -3.08105 D58 0.05071 0.00006 0.00244 -0.00052 0.00192 0.05263 D59 -0.00395 0.00022 -0.00219 0.00034 -0.00185 -0.00579 D60 3.12988 0.00011 -0.00189 -0.00010 -0.00199 3.12789 D61 -3.10006 -0.00020 -0.00271 -0.00064 -0.00335 -3.10341 D62 0.03455 0.00029 -0.00171 0.00019 -0.00152 0.03303 D63 3.10940 -0.00013 -0.00103 0.00026 -0.00077 3.10863 D64 -0.01216 -0.00005 -0.00033 -0.00018 -0.00050 -0.01267 D65 0.90216 -0.00022 -0.00591 0.00241 -0.00350 0.89867 D66 2.96491 -0.00001 -0.00556 0.00301 -0.00255 2.96236 D67 -1.16369 -0.00003 -0.00592 0.00306 -0.00286 -1.16656 D68 3.02743 -0.00020 -0.00577 0.00279 -0.00298 3.02445 D69 -1.19301 0.00001 -0.00543 0.00339 -0.00204 -1.19504 D70 0.96157 -0.00001 -0.00579 0.00344 -0.00234 0.95923 D71 -1.12712 -0.00008 -0.00367 0.00158 -0.00209 -1.12921 D72 0.93563 0.00013 -0.00333 0.00218 -0.00115 0.93448 D73 3.09021 0.00011 -0.00369 0.00223 -0.00146 3.08875 D74 2.56637 -0.00001 -0.00483 -0.00099 -0.00583 2.56054 D75 0.51869 -0.00002 -0.00554 -0.00074 -0.00629 0.51240 D76 -1.51571 -0.00007 -0.00543 -0.00113 -0.00656 -1.52227 D77 -1.62568 0.00008 -0.00395 -0.00094 -0.00489 -1.63057 D78 2.60983 0.00007 -0.00466 -0.00069 -0.00535 2.60448 D79 0.57543 0.00002 -0.00454 -0.00108 -0.00563 0.56981 D80 0.47004 -0.00006 -0.00442 -0.00101 -0.00542 0.46461 D81 -1.57764 -0.00006 -0.00512 -0.00076 -0.00588 -1.58352 D82 2.67115 -0.00012 -0.00501 -0.00115 -0.00616 2.66499 D83 -1.55643 0.00011 0.00122 0.00045 0.00167 -1.55476 D84 0.47147 0.00004 0.00179 0.00025 0.00204 0.47351 D85 2.56758 0.00009 0.00165 0.00032 0.00197 2.56955 D86 2.62527 -0.00003 0.00088 -0.00000 0.00088 2.62615 D87 -1.63001 -0.00010 0.00145 -0.00020 0.00124 -1.62876 D88 0.46611 -0.00005 0.00131 -0.00013 0.00118 0.46728 D89 0.47057 0.00005 0.00123 -0.00013 0.00109 0.47166 D90 2.49847 -0.00002 0.00180 -0.00034 0.00146 2.49993 D91 -1.68860 0.00003 0.00167 -0.00027 0.00139 -1.68720 D92 -0.68428 0.00022 0.00222 0.00084 0.00306 -0.68122 D93 -2.70223 0.00023 0.00226 0.00059 0.00285 -2.69938 D94 1.47829 0.00021 0.00258 0.00074 0.00332 1.48161 D95 1.43191 0.00002 0.00218 0.00071 0.00289 1.43480 D96 -0.58603 0.00002 0.00222 0.00045 0.00267 -0.58336 D97 -2.68869 0.00001 0.00253 0.00060 0.00314 -2.68555 D98 -2.83927 0.00005 0.00261 0.00114 0.00375 -2.83552 D99 1.42597 0.00005 0.00265 0.00089 0.00354 1.42951 D100 -0.67670 0.00004 0.00297 0.00104 0.00401 -0.67269 D101 -3.13990 -0.00004 0.00189 -0.00022 0.00166 -3.13823 D102 0.01629 0.00007 0.00212 0.00035 0.00247 0.01876 D103 -0.01896 -0.00012 0.00117 0.00023 0.00139 -0.01756 D104 3.13723 -0.00001 0.00140 0.00080 0.00220 3.13943 D105 0.02601 0.00003 0.00014 -0.00030 -0.00016 0.02584 D106 -3.12996 -0.00008 -0.00008 -0.00087 -0.00096 -3.13092 D107 -3.10719 0.00015 -0.00018 0.00017 -0.00001 -3.10720 D108 0.02003 0.00004 -0.00041 -0.00039 -0.00080 0.01923 Item Value Threshold Converged? Maximum Force 0.001617 0.002500 YES RMS Force 0.000246 0.001667 YES Maximum Displacement 0.075084 0.010000 NO RMS Displacement 0.019662 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877285 0.000000 3 P 2.894975 4.035073 0.000000 4 O 1.638953 1.644770 3.285833 0.000000 5 O 1.628842 3.294196 1.658314 2.547587 0.000000 6 O 4.069900 1.584497 5.328826 2.553304 4.759320 7 O 1.570729 4.108997 3.214930 2.529120 2.571717 8 O 3.128844 1.581612 4.917511 2.553218 3.710273 9 O 4.041970 5.425427 1.592567 4.768469 2.568443 10 O 3.739896 3.664479 1.575763 3.546047 2.543047 11 O 8.818990 7.061619 9.301554 7.255173 9.511020 12 O 7.064139 5.720787 7.029116 5.606767 7.523975 13 O 5.490035 4.053040 6.679654 3.989814 6.466998 14 O 1.478934 3.296430 4.141179 2.569179 2.572962 15 O 3.559786 1.492154 3.551720 2.574832 3.260908 16 O 3.086064 4.520381 1.485200 3.356044 2.558556 17 O 9.475515 7.955964 10.664810 8.034951 10.527872 18 N 10.242610 8.812204 12.327189 9.107220 11.572206 19 N 7.482514 5.920792 8.977184 6.067377 8.608185 20 N 9.609242 8.100246 11.311573 8.292493 10.838317 21 C 5.110193 2.660673 5.774607 3.489973 5.596351 22 C 6.887900 5.384001 7.998488 5.399510 7.864803 23 C 5.306496 3.538621 5.913161 3.700933 5.942743 24 C 7.614575 5.727990 8.274420 6.021027 8.337101 25 C 6.754913 4.929242 6.993144 5.167686 7.256425 26 C 8.871451 7.335750 10.332224 7.473306 10.011970 27 C 9.198119 7.718090 11.142841 7.977412 10.486119 28 C 6.955446 5.403909 8.780245 5.645909 8.170964 29 C 7.890501 6.407759 9.925270 6.705784 9.176373 30 H 2.126911 4.341732 2.652097 2.788659 2.572418 31 H 2.558284 2.173964 4.735525 2.506787 3.309284 32 H 4.495563 5.545018 2.165963 5.159112 2.892536 33 H 3.507414 2.770494 2.206605 2.989149 2.601439 34 H 9.242786 7.564660 9.961089 7.709913 10.066109 35 H 7.975716 6.596212 7.998769 6.511059 8.487655 36 H 11.109348 9.705704 13.144046 9.955854 12.446378 37 H 10.175658 8.854964 12.419542 9.152142 11.543309 38 H 5.225182 2.722605 5.361033 3.685439 5.384308 39 H 6.018865 3.423271 6.815157 4.425215 6.552797 40 H 7.248897 6.105850 8.302715 5.861286 8.266587 41 H 4.670030 3.388754 5.033429 3.162336 5.224055 42 H 7.897279 5.707337 8.648828 6.276652 8.593610 43 H 7.166140 5.078244 7.117456 5.572139 7.463714 44 H 5.922090 4.355780 7.790747 4.615412 7.121578 45 H 7.776869 6.372773 10.000956 6.729486 9.091082 6 7 8 9 10 6 O 0.000000 7 O 5.012864 0.000000 8 O 2.477622 4.566599 0.000000 9 O 6.818935 4.267263 6.092071 0.000000 10 O 4.879308 4.421823 4.729840 2.499031 0.000000 11 O 5.716105 8.917389 8.183860 10.831254 8.775910 12 O 4.824234 7.019686 7.131807 8.494458 6.579472 13 O 2.793555 5.688388 5.022342 8.272199 6.486783 14 O 4.434073 2.632697 2.780678 5.045503 4.860466 15 O 2.590977 4.765827 2.641436 4.802187 2.653679 16 O 5.527708 2.689981 5.556578 2.569399 2.666111 17 O 6.472421 9.504338 8.705770 12.251304 10.387390 18 N 7.419695 10.571516 8.740916 13.863621 12.191198 19 N 4.436049 7.697267 6.508892 10.566900 8.753090 20 N 6.600914 9.793444 8.441228 12.895576 11.111955 21 C 1.453857 5.860480 3.830615 7.286686 5.086863 22 C 3.999678 7.001434 6.298909 9.588130 7.742550 23 C 2.450385 5.647130 4.822588 7.483368 5.464785 24 C 4.335011 7.856830 6.799112 9.831123 7.745638 25 C 3.812379 7.000774 6.240597 8.510116 6.388967 26 C 5.831424 9.003964 7.903033 11.924289 10.096399 27 C 6.279872 9.499341 7.819596 12.699972 10.984784 28 C 3.969923 7.329623 5.686455 10.341276 8.611184 29 C 5.035184 8.301538 6.416651 11.458442 9.787916 30 H 5.249005 1.001519 5.071630 3.721722 3.932443 31 H 3.209664 4.004145 0.994491 5.811969 4.853692 32 H 6.997830 4.983921 6.113550 0.972617 2.526477 33 H 3.965044 4.429062 3.899036 3.350074 1.009114 34 H 6.148063 9.296683 8.570890 11.515589 9.523084 35 H 5.581051 7.888418 7.956647 9.456406 7.546427 36 H 8.282946 11.362463 9.701048 14.694967 13.010836 37 H 7.558063 10.552482 8.607254 13.919440 12.339571 38 H 2.091523 6.049465 4.037658 6.789034 4.427987 39 H 2.028539 6.827529 4.295439 8.302849 6.059946 40 H 4.851170 7.124966 7.069889 9.874859 8.184326 41 H 2.765657 4.844395 4.813048 6.599708 4.727166 42 H 4.220595 8.332869 6.632528 10.194238 7.999237 43 H 4.053309 7.565833 6.410676 8.565839 6.284050 44 H 2.985229 6.396238 4.626073 9.335871 7.640795 45 H 5.140449 8.296053 6.115139 11.482799 9.904665 11 12 13 14 15 11 O 0.000000 12 O 2.627688 0.000000 13 O 3.570683 3.060789 0.000000 14 O 9.594376 8.124760 6.115833 0.000000 15 O 7.428325 5.848250 4.919713 4.204371 0.000000 16 O 8.781717 6.402861 6.241508 4.520737 4.332611 17 O 2.690229 4.770686 4.064230 9.955656 8.746800 18 N 6.825256 8.476338 6.191543 10.048883 9.999073 19 N 3.337066 4.448056 2.349221 7.814377 6.894724 20 N 4.672329 6.499513 4.725891 9.749316 9.136718 21 C 4.566755 3.694545 2.431158 5.722179 3.033771 22 C 2.482953 2.991001 1.410301 7.484437 6.169956 23 C 3.607911 2.396181 1.441037 6.128303 4.000727 24 C 1.401521 2.414350 2.374026 8.312866 6.182627 25 C 2.397561 1.409333 2.381075 7.642988 5.122952 26 C 3.392548 5.157665 3.657352 9.194653 8.268323 27 C 5.580393 7.125328 4.860868 9.146550 8.866485 28 C 4.577876 5.370102 2.667051 7.049218 6.552582 29 C 5.594672 6.677376 4.023582 7.773654 7.619678 30 H 8.776731 6.668773 5.789407 3.437228 4.735156 31 H 8.816714 7.651692 5.478829 1.868657 3.229007 32 H 11.215851 8.941489 8.701249 5.338532 4.751089 33 H 8.159056 6.146358 5.797385 4.509912 1.649135 34 H 0.988074 3.424339 3.815268 9.929618 8.080497 35 H 2.006432 0.977576 3.555625 8.998711 6.761657 36 H 7.070863 8.907456 6.842265 10.965485 10.867407 37 H 7.634000 9.110250 6.608042 9.839745 10.107424 38 H 5.080334 3.893807 3.380478 5.951349 2.513184 39 H 4.338688 4.113749 2.748005 6.462308 3.822681 40 H 2.566470 2.967048 2.071297 7.931768 6.888645 41 H 4.321429 2.451295 2.053692 5.691066 3.745088 42 H 2.081863 3.348367 2.845776 8.457848 6.149718 43 H 2.890186 2.079959 3.297476 8.053954 4.993911 44 H 4.906718 5.181926 2.218957 6.008364 5.564842 45 H 6.578585 7.483379 4.653876 7.459566 7.655525 16 17 18 19 20 16 O 0.000000 17 O 10.082718 0.000000 18 N 12.033212 4.574616 0.000000 19 N 8.554802 2.286360 4.057602 0.000000 20 N 10.872569 2.288374 2.287118 2.386421 0.000000 21 C 5.853719 5.796863 7.524386 4.101206 6.342679 22 C 7.487561 2.681381 5.533793 1.481211 3.711404 23 C 5.605889 4.938157 7.382680 3.505528 5.869361 24 C 7.875101 2.977000 6.347441 2.542576 4.420521 25 C 6.618402 4.423832 7.657501 3.700040 5.841111 26 C 9.841659 1.239413 3.542762 1.424704 1.355412 27 C 10.813357 3.475410 1.359438 2.698407 1.325753 28 C 8.498547 3.527665 3.624700 1.360009 2.769173 29 C 9.689147 4.027334 2.417517 2.364366 2.425763 30 H 1.792304 9.606387 11.081454 7.935986 10.120256 31 H 5.340707 9.221515 9.124047 7.001037 8.902384 32 H 3.401763 12.696222 14.206797 10.967715 13.294625 33 H 3.175085 9.698780 11.344932 7.992370 10.325316 34 H 9.397395 1.775836 6.128206 2.982310 3.900635 35 H 7.333839 4.288224 8.349353 4.445273 6.241718 36 H 12.784610 4.630009 1.010705 4.596135 2.438234 37 H 12.182820 5.472361 1.008312 4.663862 3.201596 38 H 5.596876 6.657887 8.566390 5.124450 7.351657 39 H 6.941534 5.406103 6.904833 3.764128 5.796529 40 H 7.605973 2.548593 5.880788 2.084671 3.914267 41 H 4.589952 5.716898 8.227029 4.342496 6.720394 42 H 8.420722 3.240182 5.992236 2.613375 4.270495 43 H 6.918399 5.154523 8.286871 4.501970 6.536702 44 H 7.587600 4.359543 4.559118 2.074088 3.848835 45 H 9.870377 5.110501 2.704728 3.350858 3.404620 21 22 23 24 25 21 C 0.000000 22 C 3.371380 0.000000 23 C 1.525002 2.352516 0.000000 24 C 3.239436 1.549460 2.398844 0.000000 25 C 2.541434 2.396127 1.533978 1.541488 0.000000 26 C 5.385525 2.471414 4.726376 3.151980 4.570793 27 C 6.290888 4.175364 6.054909 5.034293 6.319923 28 C 4.059998 2.489022 3.855733 3.563499 4.469598 29 C 5.263024 3.736512 5.200886 4.724480 5.765146 30 H 5.885419 7.072325 5.564763 7.795927 6.796522 31 H 4.599038 6.799719 5.398235 7.449805 6.880319 32 H 7.468531 10.023018 7.838998 10.179417 8.849231 33 H 4.212050 7.060444 4.773392 7.050919 5.766830 34 H 5.142291 2.498180 4.186879 1.914011 3.202369 35 H 4.411440 3.080487 3.143578 2.334137 1.909626 36 H 8.288841 6.031342 8.040434 6.782852 8.175395 37 H 7.843448 6.133136 7.813489 7.033215 8.250446 38 H 1.093585 4.277700 2.170302 3.883368 2.869589 39 H 1.092563 3.323319 2.178236 3.007930 2.762970 40 H 4.260782 1.095624 3.001818 2.178495 2.890670 41 H 2.163198 3.108627 1.094275 3.292755 2.170821 42 H 3.136757 2.171357 2.824719 1.102116 2.186262 43 H 2.621277 3.355347 2.201823 2.202147 1.101715 44 H 3.324811 2.637051 3.295877 3.695025 4.236198 45 H 5.622301 4.618508 5.770565 5.607721 6.513429 26 27 28 29 30 26 C 0.000000 27 C 2.323913 0.000000 28 C 2.425156 2.376733 0.000000 29 C 2.790391 1.431592 1.361284 0.000000 30 H 9.223972 9.942201 7.721826 8.793207 0.000000 31 H 8.396645 8.239292 6.138638 6.821452 4.636732 32 H 12.342348 13.060935 10.696509 11.790625 4.534457 33 H 9.349929 10.157278 7.794614 8.945217 4.106547 34 H 2.670201 4.938501 4.306734 5.164506 9.230579 35 H 4.888656 7.026712 5.544208 6.774821 7.554983 36 H 3.791378 2.028514 4.401242 3.312770 11.841761 37 H 4.371661 2.064506 3.968308 2.630556 11.139918 38 H 6.354488 7.341185 5.144750 6.332126 5.946558 39 H 4.938990 5.724571 3.694483 4.773502 6.919248 40 H 2.648459 4.559501 3.190992 4.319111 7.140600 41 H 5.560865 6.899257 4.655115 6.003231 4.636336 42 H 3.195218 4.750021 3.399692 4.419355 8.344190 43 H 5.320471 6.988572 5.184680 6.423938 7.316064 44 H 3.377064 3.394972 1.082513 2.157503 6.812348 45 H 3.873432 2.210100 2.131849 1.083270 8.886181 31 32 33 34 35 31 H 0.000000 32 H 5.893940 0.000000 33 H 4.169222 3.329880 0.000000 34 H 9.168696 11.928605 8.885073 0.000000 35 H 8.495291 9.909300 7.109368 2.786148 0.000000 36 H 10.085187 15.063508 12.180260 6.279729 8.678639 37 H 8.926988 14.245110 11.485848 6.988794 9.065646 38 H 4.835877 6.883326 3.559254 5.789057 4.672735 39 H 5.146054 8.430727 5.144873 4.835019 4.647477 40 H 7.472279 10.394923 7.601882 2.432873 2.894084 41 H 5.250413 7.033422 4.173364 4.931665 3.361214 42 H 7.374959 10.454384 7.212219 2.437387 3.315231 43 H 7.144200 8.800488 5.640644 3.793195 2.495892 44 H 5.071670 9.671797 6.817195 4.835222 5.543287 45 H 6.460410 11.774719 9.042800 6.205830 7.670407 36 37 38 39 40 36 H 0.000000 37 H 1.730406 0.000000 38 H 9.322360 8.890697 0.000000 39 H 7.660738 7.253111 1.782451 0.000000 40 H 6.254604 6.522252 5.096581 4.351249 0.000000 41 H 8.885697 8.617635 2.480947 3.079952 3.478024 42 H 6.475779 6.655662 3.785882 2.545410 3.038850 43 H 8.816403 8.877798 2.586916 2.713590 3.941268 44 H 5.398609 4.754292 4.411435 3.133625 3.428567 45 H 3.700091 2.502166 6.666394 5.150430 5.244174 41 42 43 44 45 41 H 0.000000 42 H 3.866510 0.000000 43 H 2.786906 2.432205 0.000000 44 H 4.002220 3.569087 4.917157 0.000000 45 H 6.519201 5.237861 7.120370 2.517786 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.350064 -1.520971 -0.894678 2 15 0 1.658523 -0.790255 1.315189 3 15 0 4.947355 0.834768 -0.365496 4 8 0 2.056435 -0.724673 -0.279375 5 8 0 4.600998 -0.774630 -0.165799 6 8 0 0.092942 -0.547767 1.343204 7 8 0 3.376739 -1.091013 -2.405178 8 8 0 1.788193 -2.319830 1.696085 9 8 0 6.538379 0.902000 -0.345696 10 8 0 4.517747 1.480796 1.006041 11 8 0 -4.039191 3.193653 0.077854 12 8 0 -1.518202 3.586258 -0.550811 13 8 0 -1.724465 0.533195 -0.482311 14 8 0 3.296196 -2.958456 -0.551192 15 8 0 2.457603 0.205147 2.087956 16 8 0 4.359390 1.296142 -1.648949 17 8 0 -5.694398 1.304449 -0.885750 18 7 0 -6.740274 -3.072751 -0.065156 19 7 0 -3.979565 -0.113868 -0.361188 20 7 0 -6.230994 -0.889474 -0.517749 21 6 0 -0.483555 0.762813 1.595657 22 6 0 -3.046208 1.015187 -0.580422 23 6 0 -0.899451 1.428783 0.288314 24 6 0 -3.179155 2.155270 0.460425 25 6 0 -1.735984 2.693899 0.518061 26 6 0 -5.358942 0.144302 -0.607054 27 6 0 -5.801632 -2.095213 -0.172117 28 6 0 -3.547844 -1.356788 -0.017107 29 6 0 -4.428399 -2.387385 0.107743 30 1 0 3.669183 -0.135827 -2.476856 31 1 0 2.314359 -2.843853 1.034600 32 1 0 6.911001 0.813046 0.548297 33 1 0 3.715463 1.060726 1.451229 34 1 0 -4.828795 2.744532 -0.310870 35 1 0 -2.382040 4.021098 -0.693478 36 1 0 -7.667811 -2.856046 -0.403148 37 1 0 -6.469031 -4.042701 -0.017038 38 1 0 0.237587 1.382127 2.136334 39 1 0 -1.344803 0.568119 2.239117 40 1 0 -3.245508 1.406389 -1.584231 41 1 0 -0.017292 1.662526 -0.315505 42 1 0 -3.466692 1.718246 1.430472 43 1 0 -1.515931 3.169780 1.487024 44 1 0 -2.481183 -1.458769 0.136743 45 1 0 -4.091754 -3.377260 0.391099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2645351 0.0644180 0.0575622 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3804.5918001703 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31399293 A.U. after 10 cycles Convg = 0.4477D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001481577 RMS 0.000207004 Step number 75 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.16D+00 RLast= 7.40D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00290 0.00454 0.00507 0.00541 Eigenvalues --- 0.00889 0.01035 0.01190 0.01289 0.01552 Eigenvalues --- 0.02095 0.02280 0.02408 0.02547 0.02640 Eigenvalues --- 0.02653 0.02853 0.02924 0.03148 0.03254 Eigenvalues --- 0.03545 0.03775 0.04109 0.04440 0.04697 Eigenvalues --- 0.04991 0.05223 0.05554 0.05832 0.05978 Eigenvalues --- 0.06020 0.06193 0.06348 0.06742 0.07327 Eigenvalues --- 0.07625 0.07853 0.09134 0.11198 0.12124 Eigenvalues --- 0.12172 0.12626 0.13600 0.14268 0.14596 Eigenvalues --- 0.15289 0.15569 0.15615 0.15913 0.15991 Eigenvalues --- 0.16002 0.16016 0.16078 0.16383 0.16688 Eigenvalues --- 0.16995 0.17120 0.17343 0.18093 0.18401 Eigenvalues --- 0.18907 0.19284 0.19623 0.20182 0.20586 Eigenvalues --- 0.22342 0.22477 0.22724 0.22952 0.23775 Eigenvalues --- 0.23893 0.24746 0.24980 0.25108 0.25736 Eigenvalues --- 0.26006 0.27409 0.27716 0.29499 0.29951 Eigenvalues --- 0.30668 0.32734 0.33803 0.33954 0.34233 Eigenvalues --- 0.34348 0.34427 0.34585 0.35003 0.38570 Eigenvalues --- 0.39192 0.41078 0.43390 0.44085 0.45998 Eigenvalues --- 0.48022 0.48679 0.49509 0.50669 0.51573 Eigenvalues --- 0.52696 0.53452 0.55336 0.56970 0.58742 Eigenvalues --- 0.60301 0.61066 0.61756 0.64663 0.67594 Eigenvalues --- 0.71517 0.75543 0.76601 0.78253 0.78730 Eigenvalues --- 0.80581 0.85519 0.89388 0.92865 0.96150 Eigenvalues --- 0.96759 0.97668 0.99886 0.99963 1.00399 Eigenvalues --- 1.03268 1.14326 2.17111 5.828851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.85278 -0.67152 -0.24269 0.33098 -0.60038 DIIS coeff's: 0.31631 -0.32393 0.71639 -0.29649 0.07746 DIIS coeff's: 0.19418 -0.54743 0.19434 Cosine: 0.917 > 0.500 Length: 0.699 GDIIS step was calculated using 13 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.03815869 RMS(Int)= 0.00024724 Iteration 2 RMS(Cart)= 0.00117590 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09717 0.00148 -0.00084 0.00091 0.00006 3.09723 R2 3.07806 0.00014 0.00024 0.00005 0.00029 3.07836 R3 2.96825 -0.00030 -0.00135 0.00053 -0.00082 2.96742 R4 2.79478 -0.00012 0.00046 -0.00004 0.00042 2.79520 R5 3.10817 -0.00009 0.00259 0.00044 0.00303 3.11119 R6 2.99426 -0.00041 -0.00052 -0.00048 -0.00100 2.99327 R7 2.98881 -0.00005 -0.00051 -0.00035 -0.00086 2.98795 R8 2.81976 0.00002 -0.00018 0.00004 -0.00015 2.81962 R9 3.13376 0.00020 0.00023 0.00029 0.00052 3.13428 R10 3.00952 0.00010 -0.00116 0.00023 -0.00093 3.00859 R11 2.97776 0.00010 -0.00112 0.00037 -0.00075 2.97701 R12 2.80662 0.00003 0.00022 -0.00016 0.00006 2.80669 R13 2.74739 -0.00041 0.00044 -0.00063 -0.00020 2.74720 R14 1.89260 0.00022 0.00061 -0.00009 0.00052 1.89312 R15 1.87932 -0.00023 0.00123 -0.00043 0.00081 1.88012 R16 1.83798 -0.00010 0.00014 -0.00017 -0.00003 1.83795 R17 1.90695 0.00008 -0.00090 0.00004 -0.00086 1.90609 R18 2.64849 0.00019 0.00013 0.00003 0.00016 2.64865 R19 1.86719 -0.00032 0.00012 -0.00038 -0.00026 1.86693 R20 2.66325 0.00005 0.00022 -0.00010 0.00012 2.66338 R21 1.84735 0.00003 0.00027 -0.00016 0.00011 1.84746 R22 2.66508 0.00006 -0.00058 0.00022 -0.00036 2.66472 R23 2.72317 0.00006 -0.00056 0.00007 -0.00049 2.72268 R24 2.34215 -0.00057 -0.00031 -0.00020 -0.00051 2.34164 R25 2.56896 -0.00014 0.00017 -0.00011 0.00006 2.56903 R26 1.90996 -0.00009 -0.00000 -0.00006 -0.00007 1.90989 R27 1.90543 -0.00008 -0.00001 -0.00004 -0.00006 1.90537 R28 2.79908 -0.00021 0.00002 0.00029 0.00030 2.79939 R29 2.69230 0.00015 0.00036 0.00023 0.00058 2.69289 R30 2.57004 -0.00018 0.00019 -0.00022 -0.00003 2.57001 R31 2.56136 -0.00003 0.00015 -0.00017 -0.00003 2.56133 R32 2.50531 0.00001 -0.00012 0.00005 -0.00007 2.50524 R33 2.88184 -0.00001 0.00030 -0.00009 0.00021 2.88205 R34 2.06658 -0.00003 0.00004 0.00004 0.00008 2.06666 R35 2.06464 0.00007 -0.00015 -0.00006 -0.00021 2.06443 R36 2.92805 -0.00020 0.00066 0.00030 0.00096 2.92902 R37 2.07043 -0.00004 0.00002 -0.00001 0.00001 2.07043 R38 2.89880 0.00001 0.00007 -0.00031 -0.00024 2.89856 R39 2.06788 0.00007 0.00011 0.00001 0.00012 2.06800 R40 2.91299 0.00001 0.00002 0.00011 0.00013 2.91312 R41 2.08270 0.00000 -0.00004 -0.00008 -0.00012 2.08258 R42 2.08194 0.00000 0.00000 -0.00000 0.00000 2.08194 R43 2.70532 -0.00001 0.00002 -0.00014 -0.00012 2.70519 R44 2.57245 -0.00004 -0.00005 0.00006 0.00001 2.57247 R45 2.04565 -0.00003 0.00012 -0.00009 0.00002 2.04568 R46 2.04708 -0.00004 -0.00004 -0.00006 -0.00010 2.04699 A1 1.78806 0.00042 0.00135 -0.00022 0.00112 1.78918 A2 1.81464 -0.00038 0.00094 -0.00066 0.00028 1.81493 A3 1.93510 0.00005 -0.00123 0.00091 -0.00032 1.93478 A4 1.86696 0.00000 -0.00100 0.00024 -0.00076 1.86620 A5 1.94917 -0.00014 -0.00002 -0.00082 -0.00084 1.94833 A6 2.08291 0.00009 0.00021 0.00045 0.00067 2.08358 A7 1.82355 -0.00039 0.00252 0.00158 0.00410 1.82766 A8 1.82575 0.00013 -0.00047 -0.00053 -0.00099 1.82477 A9 1.92402 0.00013 -0.00229 0.00046 -0.00183 1.92219 A10 1.79748 -0.00005 -0.00283 -0.00054 -0.00337 1.79412 A11 2.00191 0.00003 -0.00015 -0.00030 -0.00044 2.00146 A12 2.06748 0.00008 0.00324 -0.00048 0.00276 2.07024 A13 1.82155 0.00003 0.00155 -0.00083 0.00072 1.82226 A14 1.80917 -0.00016 -0.00040 -0.00053 -0.00093 1.80824 A15 1.89955 0.00006 -0.00061 -0.00026 -0.00086 1.89869 A16 1.81753 -0.00005 -0.00032 -0.00022 -0.00054 1.81699 A17 1.97483 -0.00000 -0.00087 0.00104 0.00017 1.97499 A18 2.11399 0.00010 0.00087 0.00049 0.00135 2.11534 A19 2.13595 0.00129 0.00058 -0.00019 0.00039 2.13634 A20 2.15460 0.00050 0.00059 0.00095 0.00155 2.15615 A21 2.13273 0.00065 0.00349 -0.00102 0.00247 2.13520 A22 1.91224 0.00021 -0.00065 0.00128 0.00064 1.91288 A23 1.97445 0.00004 0.00117 -0.00117 0.00000 1.97445 A24 1.97176 -0.00003 0.00097 0.00007 0.00104 1.97281 A25 2.01538 0.00003 -0.00031 -0.00024 -0.00055 2.01483 A26 1.83486 0.00024 -0.00072 -0.00018 -0.00090 1.83396 A27 1.82945 -0.00007 -0.00002 -0.00024 -0.00026 1.82920 A28 1.94053 -0.00008 0.00032 0.00027 0.00053 1.94106 A29 2.04110 -0.00001 -0.00057 0.00010 -0.00047 2.04063 A30 2.10567 0.00002 -0.00038 0.00005 -0.00033 2.10534 A31 2.05905 0.00002 -0.00037 0.00007 -0.00030 2.05875 A32 2.03355 -0.00005 -0.00033 0.00044 0.00010 2.03365 A33 2.13417 -0.00008 0.00012 -0.00042 -0.00030 2.13387 A34 2.11368 0.00013 -0.00006 0.00001 -0.00005 2.11363 A35 2.09725 -0.00003 0.00009 0.00012 0.00022 2.09746 A36 1.93151 -0.00048 0.00107 0.00099 0.00205 1.93357 A37 1.91227 0.00026 0.00025 -0.00051 -0.00027 1.91200 A38 1.82782 0.00008 -0.00338 -0.00017 -0.00355 1.82427 A39 1.93518 -0.00003 0.00051 0.00000 0.00051 1.93568 A40 1.94736 0.00025 0.00132 -0.00026 0.00106 1.94842 A41 1.90663 -0.00007 0.00004 -0.00007 -0.00004 1.90659 A42 1.89627 0.00008 0.00058 0.00057 0.00117 1.89744 A43 1.85996 0.00007 0.00105 -0.00002 0.00099 1.86095 A44 1.93505 0.00003 -0.00093 -0.00028 -0.00120 1.93385 A45 1.99037 -0.00009 -0.00076 -0.00024 -0.00098 1.98938 A46 1.86832 0.00002 -0.00023 -0.00001 -0.00025 1.86807 A47 1.91466 -0.00011 0.00024 -0.00003 0.00022 1.91488 A48 1.92109 0.00002 0.00028 0.00020 0.00048 1.92157 A49 1.85505 -0.00000 0.00003 -0.00051 -0.00050 1.85455 A50 1.87465 -0.00003 -0.00057 0.00004 -0.00052 1.87413 A51 1.96112 0.00018 0.00091 -0.00024 0.00069 1.96181 A52 1.92460 -0.00014 -0.00014 0.00015 0.00000 1.92460 A53 1.92421 -0.00003 -0.00057 0.00035 -0.00022 1.92399 A54 1.99812 -0.00016 -0.00071 -0.00006 -0.00076 1.99736 A55 1.90268 0.00002 0.00015 0.00008 0.00024 1.90292 A56 1.95406 0.00007 -0.00046 -0.00003 -0.00049 1.95357 A57 1.77408 0.00002 0.00083 -0.00004 0.00076 1.77485 A58 1.89850 -0.00000 0.00053 -0.00027 0.00026 1.89876 A59 1.92826 0.00005 -0.00023 0.00034 0.00011 1.92838 A60 1.90111 0.00002 0.00015 -0.00016 -0.00001 1.90110 A61 1.91512 -0.00005 0.00012 0.00037 0.00050 1.91562 A62 1.94193 0.00001 0.00012 -0.00014 -0.00003 1.94191 A63 1.78931 -0.00002 -0.00020 -0.00006 -0.00027 1.78903 A64 1.95955 0.00000 -0.00028 -0.00008 -0.00035 1.95920 A65 1.95068 0.00003 0.00008 0.00007 0.00016 1.95084 A66 2.06062 -0.00013 -0.00019 0.00026 0.00007 2.06070 A67 2.15868 0.00025 0.00027 -0.00011 0.00016 2.15884 A68 2.06387 -0.00012 -0.00008 -0.00015 -0.00023 2.06364 A69 2.03855 -0.00002 0.00001 -0.00005 -0.00004 2.03851 A70 2.09460 -0.00007 -0.00006 0.00003 -0.00003 2.09458 A71 2.14986 0.00008 0.00005 0.00000 0.00005 2.14991 A72 2.10571 -0.00003 0.00002 0.00010 0.00012 2.10582 A73 2.02066 -0.00013 0.00003 -0.00014 -0.00011 2.02055 A74 2.15679 0.00016 -0.00005 0.00005 -0.00000 2.15679 A75 2.03538 -0.00004 0.00005 -0.00009 -0.00004 2.03534 A76 2.13616 0.00001 0.00017 -0.00002 0.00015 2.13631 A77 2.11154 0.00002 -0.00022 0.00011 -0.00012 2.11143 D1 -1.13889 -0.00009 0.00046 0.00223 0.00269 -1.13621 D2 -3.08109 -0.00011 0.00076 0.00226 0.00302 -3.07807 D3 0.94290 0.00001 0.00062 0.00157 0.00219 0.94509 D4 -1.08519 0.00038 -0.00004 -0.00112 -0.00115 -1.08635 D5 0.81753 0.00014 0.00119 -0.00184 -0.00065 0.81688 D6 3.12608 0.00015 0.00064 -0.00168 -0.00103 3.12505 D7 1.25167 0.00014 -0.00228 0.00341 0.00113 1.25280 D8 -0.63239 -0.00018 -0.00378 0.00383 0.00005 -0.63234 D9 -2.86506 -0.00005 -0.00297 0.00438 0.00140 -2.86366 D10 -2.66604 0.00017 0.00649 0.00313 0.00963 -2.65641 D11 -0.78300 0.00003 0.00415 0.00292 0.00706 -0.77594 D12 1.45772 0.00030 0.00640 0.00226 0.00866 1.46638 D13 -1.68711 0.00009 0.03572 0.00865 0.04436 -1.64275 D14 2.69227 0.00009 0.03637 0.00888 0.04526 2.73753 D15 0.42127 0.00000 0.03453 0.01015 0.04467 0.46594 D16 0.29719 0.00001 -0.00587 -0.00504 -0.01090 0.28629 D17 2.19935 -0.00038 -0.00429 -0.00369 -0.00797 2.19138 D18 -1.85343 -0.00033 -0.00462 -0.00490 -0.00952 -1.86295 D19 -2.51638 0.00017 0.00320 -0.00030 0.00290 -2.51348 D20 1.86848 0.00027 0.00316 0.00041 0.00358 1.87206 D21 -0.40322 0.00021 0.00274 0.00032 0.00305 -0.40016 D22 -1.32586 -0.00017 0.00370 -0.00522 -0.00152 -1.32738 D23 0.56632 -0.00035 0.00369 -0.00617 -0.00248 0.56384 D24 2.89499 -0.00026 0.00392 -0.00493 -0.00101 2.89397 D25 -0.59860 -0.00007 -0.01065 -0.00208 -0.01273 -0.61132 D26 -2.49991 -0.00003 -0.01208 -0.00092 -0.01299 -2.51290 D27 1.53652 -0.00006 -0.01121 -0.00257 -0.01379 1.52273 D28 1.73968 -0.00037 -0.04581 -0.00936 -0.05517 1.68451 D29 -0.39952 -0.00019 -0.04731 -0.00968 -0.05699 -0.45650 D30 -2.44273 -0.00028 -0.04567 -0.00926 -0.05493 -2.49766 D31 0.75746 -0.00027 0.00410 0.00105 0.00515 0.76261 D32 2.73061 -0.00032 0.00481 0.00102 0.00582 2.73643 D33 -1.41371 -0.00019 0.00432 0.00149 0.00581 -1.40790 D34 2.52093 0.00001 0.00090 -0.00081 0.00008 2.52101 D35 0.57499 0.00005 0.00100 -0.00085 0.00015 0.57514 D36 -1.59294 0.00003 0.00073 -0.00112 -0.00039 -1.59333 D37 -2.38064 0.00007 0.00938 0.00339 0.01277 -2.36786 D38 -0.22872 0.00004 0.00943 0.00342 0.01286 -0.21586 D39 1.85400 -0.00003 0.00985 0.00322 0.01306 1.86706 D40 1.97007 0.00016 -0.00673 -0.00436 -0.01109 1.95899 D41 -0.15787 -0.00006 -0.00801 -0.00387 -0.01189 -0.16976 D42 -2.21739 -0.00001 -0.00708 -0.00404 -0.01112 -2.22851 D43 0.17361 0.00002 0.00104 0.00040 0.00144 0.17505 D44 -2.98760 -0.00005 0.00076 -0.00001 0.00075 -2.98685 D45 2.89457 0.00009 -0.00245 0.00098 -0.00147 2.89310 D46 -0.26664 0.00002 -0.00273 0.00057 -0.00217 -0.26881 D47 -2.99362 -0.00034 -0.00195 -0.00269 -0.00466 -2.99827 D48 1.21804 -0.00042 -0.00320 -0.00291 -0.00610 1.21194 D49 -0.90298 -0.00024 -0.00287 -0.00272 -0.00558 -0.90856 D50 0.08450 -0.00027 -0.00669 -0.00228 -0.00898 0.07552 D51 -1.98702 -0.00035 -0.00794 -0.00250 -0.01043 -1.99745 D52 2.17514 -0.00017 -0.00760 -0.00231 -0.00991 2.16523 D53 -0.09213 0.00011 0.00062 0.00091 0.00153 -0.09060 D54 3.05431 -0.00028 -0.00055 0.00017 -0.00038 3.05393 D55 3.11213 0.00005 0.00529 0.00052 0.00581 3.11795 D56 -0.02461 -0.00034 0.00412 -0.00022 0.00390 -0.02070 D57 -3.08105 0.00013 0.00220 -0.00052 0.00168 -3.07937 D58 0.05263 0.00006 0.00262 0.00001 0.00263 0.05526 D59 -0.00579 0.00019 -0.00276 -0.00008 -0.00284 -0.00863 D60 3.12789 0.00012 -0.00234 0.00045 -0.00189 3.12600 D61 -3.10341 -0.00015 -0.00373 -0.00047 -0.00420 -3.10761 D62 0.03303 0.00025 -0.00249 0.00032 -0.00217 0.03086 D63 3.10863 -0.00011 -0.00068 -0.00056 -0.00124 3.10739 D64 -0.01267 -0.00004 -0.00039 -0.00013 -0.00053 -0.01319 D65 0.89867 -0.00011 -0.00600 0.00277 -0.00322 0.89544 D66 2.96236 0.00002 -0.00520 0.00211 -0.00310 2.95926 D67 -1.16656 -0.00000 -0.00538 0.00250 -0.00288 -1.16944 D68 3.02445 -0.00012 -0.00462 0.00280 -0.00182 3.02263 D69 -1.19504 -0.00000 -0.00382 0.00214 -0.00169 -1.19673 D70 0.95923 -0.00002 -0.00401 0.00253 -0.00148 0.95775 D71 -1.12921 -0.00006 -0.00330 0.00252 -0.00077 -1.12997 D72 0.93448 0.00007 -0.00250 0.00186 -0.00064 0.93384 D73 3.08875 0.00005 -0.00268 0.00226 -0.00043 3.08833 D74 2.56054 -0.00004 -0.00652 -0.00156 -0.00808 2.55246 D75 0.51240 -0.00001 -0.00687 -0.00161 -0.00849 0.50392 D76 -1.52227 -0.00008 -0.00723 -0.00187 -0.00909 -1.53136 D77 -1.63057 0.00005 -0.00552 -0.00101 -0.00653 -1.63710 D78 2.60448 0.00008 -0.00588 -0.00106 -0.00694 2.59754 D79 0.56981 0.00001 -0.00623 -0.00131 -0.00754 0.56227 D80 0.46461 -0.00006 -0.00615 -0.00120 -0.00735 0.45726 D81 -1.58352 -0.00003 -0.00651 -0.00125 -0.00776 -1.59128 D82 2.66499 -0.00010 -0.00686 -0.00150 -0.00836 2.65663 D83 -1.55476 0.00009 0.00306 0.00238 0.00545 -1.54932 D84 0.47351 0.00003 0.00317 0.00271 0.00588 0.47938 D85 2.56955 0.00006 0.00300 0.00272 0.00572 2.57528 D86 2.62615 -0.00003 0.00218 0.00260 0.00478 2.63093 D87 -1.62876 -0.00009 0.00228 0.00294 0.00521 -1.62356 D88 0.46728 -0.00006 0.00211 0.00295 0.00506 0.47234 D89 0.47166 0.00004 0.00212 0.00232 0.00444 0.47611 D90 2.49993 -0.00002 0.00222 0.00265 0.00487 2.50481 D91 -1.68720 0.00001 0.00206 0.00267 0.00472 -1.68248 D92 -0.68122 0.00013 0.00273 -0.00080 0.00193 -0.67929 D93 -2.69938 0.00015 0.00261 -0.00074 0.00187 -2.69751 D94 1.48161 0.00014 0.00302 -0.00065 0.00237 1.48398 D95 1.43480 -0.00003 0.00242 -0.00085 0.00157 1.43638 D96 -0.58336 -0.00002 0.00229 -0.00079 0.00151 -0.58185 D97 -2.68555 -0.00003 0.00271 -0.00070 0.00201 -2.68354 D98 -2.83552 -0.00000 0.00335 -0.00104 0.00231 -2.83321 D99 1.42951 0.00001 0.00323 -0.00099 0.00224 1.43175 D100 -0.67269 0.00000 0.00364 -0.00090 0.00274 -0.66995 D101 -3.13823 -0.00004 0.00208 0.00027 0.00235 -3.13588 D102 0.01876 0.00004 0.00247 0.00032 0.00279 0.02155 D103 -0.01756 -0.00011 0.00178 -0.00017 0.00161 -0.01595 D104 3.13943 -0.00004 0.00217 -0.00013 0.00205 3.14148 D105 0.02584 0.00003 -0.00013 0.00027 0.00014 0.02598 D106 -3.13092 -0.00005 -0.00051 0.00022 -0.00029 -3.13121 D107 -3.10720 0.00011 -0.00058 -0.00031 -0.00089 -3.10809 D108 0.01923 0.00003 -0.00096 -0.00035 -0.00132 0.01791 Item Value Threshold Converged? Maximum Force 0.001482 0.002500 YES RMS Force 0.000207 0.001667 YES Maximum Displacement 0.186256 0.010000 NO RMS Displacement 0.038755 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879028 0.000000 3 P 2.896555 4.037724 0.000000 4 O 1.638986 1.646373 3.289930 0.000000 5 O 1.628996 3.295545 1.658587 2.548883 0.000000 6 O 4.071883 1.583970 5.340314 2.558223 4.763472 7 O 1.570292 4.110482 3.215573 2.529088 2.570770 8 O 3.125947 1.581156 4.910335 2.553172 3.701611 9 O 4.042295 5.428553 1.592077 4.771691 2.568993 10 O 3.741898 3.668821 1.575366 3.552849 2.542025 11 O 8.730994 7.041289 9.253702 7.182113 9.452491 12 O 6.975291 5.693643 6.971981 5.532743 7.457478 13 O 5.395017 4.016298 6.622009 3.909117 6.392698 14 O 1.479157 3.298697 4.141848 2.569105 2.572544 15 O 3.564302 1.492077 3.554090 2.574480 3.267771 16 O 3.086563 4.520373 1.485234 3.357421 2.558027 17 O 9.371631 7.921141 10.606771 7.953582 10.451612 18 N 10.152991 8.772818 12.272869 9.040031 11.499137 19 N 7.384838 5.882844 8.920987 5.988942 8.533832 20 N 9.509967 8.061358 11.254361 8.215993 10.761878 21 C 5.094457 2.661923 5.779391 3.471753 5.595058 22 C 6.788720 5.349705 7.941281 5.318403 7.790640 23 C 5.240190 3.512196 5.875958 3.639257 5.894081 24 C 7.537702 5.708949 8.234599 5.954673 8.286780 25 C 6.687838 4.911802 6.957815 5.107383 7.212694 26 C 8.770550 7.298511 10.274953 7.394104 9.936061 27 C 9.104859 7.678638 11.087546 7.906354 10.411842 28 C 6.863934 5.364632 8.726199 5.573602 8.098513 29 C 7.802550 6.368566 9.872107 6.638684 9.104752 30 H 2.127164 4.343417 2.652772 2.789800 2.571737 31 H 2.553351 2.173870 4.728472 2.504047 3.300611 32 H 4.497462 5.550499 2.166194 5.164437 2.894547 33 H 3.510161 2.774906 2.205538 2.993815 2.603421 34 H 9.147118 7.540350 9.908307 7.632695 10.000201 35 H 7.881403 6.569792 7.939516 6.434042 8.418569 36 H 11.015541 9.666010 13.087758 9.885922 12.370657 37 H 10.090720 8.816413 12.366373 9.090164 11.471446 38 H 5.233475 2.736779 5.387440 3.687042 5.407633 39 H 6.008564 3.435669 6.827459 4.411070 6.561340 40 H 7.134142 6.068502 8.235177 5.773031 8.178594 41 H 4.591767 3.349803 4.979234 3.090579 5.157449 42 H 7.841763 5.700694 8.626766 6.226508 8.564259 43 H 7.123061 5.074537 7.103085 5.529898 7.444904 44 H 5.835078 4.316359 7.738399 4.545811 7.051205 45 H 7.697016 6.334696 9.950323 6.670322 9.022764 6 7 8 9 10 6 O 0.000000 7 O 5.018228 0.000000 8 O 2.473531 4.565965 0.000000 9 O 6.829471 4.265552 6.083377 0.000000 10 O 4.895198 4.423673 4.722152 2.497801 0.000000 11 O 5.713517 8.793619 8.169631 10.788615 8.775995 12 O 4.826806 6.900615 7.106520 8.441548 6.567403 13 O 2.794707 5.577736 4.985357 8.213635 6.463546 14 O 4.430543 2.633022 2.779269 5.044709 4.860915 15 O 2.590095 4.765926 2.643137 4.809127 2.656589 16 O 5.538653 2.690761 5.550799 2.569152 2.666808 17 O 6.457836 9.372078 8.670368 12.192752 10.373610 18 N 7.392080 10.470877 8.697641 13.803929 12.165971 19 N 4.419464 7.580854 6.469787 10.509049 8.733044 20 N 6.578088 9.674896 8.400038 12.835317 11.091375 21 C 1.453754 5.835279 3.837004 7.296235 5.110059 22 C 3.993737 6.878657 6.264360 9.530767 7.725637 23 C 2.452129 5.567077 4.799950 7.449487 5.457671 24 C 4.331870 7.751209 6.786681 9.796412 7.747047 25 C 3.813502 6.908122 6.229095 8.481230 6.392352 26 C 5.813148 8.880385 7.864540 11.865346 10.078533 27 C 6.254665 9.392833 7.776658 12.640285 10.960840 28 C 3.950101 7.227344 5.644043 10.283794 8.586913 29 C 5.011040 8.205228 6.372987 11.400425 9.762017 30 H 5.257935 1.001796 5.070089 3.720001 3.934693 31 H 3.203412 4.001010 0.994918 5.803641 4.846848 32 H 7.009804 4.983351 6.105714 0.972604 2.525312 33 H 3.977906 4.429175 3.895174 3.351550 1.008659 34 H 6.143004 9.165566 8.550901 11.466020 9.518723 35 H 5.582358 7.759232 7.932642 9.401094 7.535938 36 H 8.255890 11.255007 9.657466 14.633242 12.986336 37 H 7.531307 10.460631 8.563229 13.859289 12.312058 38 H 2.091273 6.047592 4.055291 6.822463 4.470252 39 H 2.025679 6.801806 4.318274 8.322513 6.093453 40 H 4.849693 6.981715 7.027276 9.804547 8.162855 41 H 2.769132 4.758029 4.775347 6.547880 4.701226 42 H 4.217766 8.249961 6.636970 10.179407 8.013874 43 H 4.055105 7.496644 6.416252 8.561672 6.305857 44 H 2.969116 6.303488 4.582824 9.279759 7.614655 45 H 5.115716 8.213357 6.070908 11.425847 9.876163 11 12 13 14 15 11 O 0.000000 12 O 2.627888 0.000000 13 O 3.569093 3.056825 0.000000 14 O 9.510098 8.041640 6.020154 0.000000 15 O 7.429346 5.834741 4.896551 4.213087 0.000000 16 O 8.698186 6.313789 6.169417 4.521221 4.327487 17 O 2.688796 4.778207 4.064973 9.846029 8.732137 18 N 6.829659 8.479447 6.193105 9.945423 9.974265 19 N 3.339583 4.450616 2.350183 7.709899 6.874303 20 N 4.674606 6.504269 4.727322 9.639563 9.115676 21 C 4.564890 3.696205 2.431451 5.707839 3.046078 22 C 2.482856 2.993668 1.410109 7.382975 6.153167 23 C 3.607412 2.396125 1.440778 6.065077 3.985839 24 C 1.401605 2.414883 2.375171 8.239304 6.183003 25 C 2.397891 1.409399 2.380322 7.581382 5.121683 26 C 3.393591 5.162850 3.658668 9.086047 8.249793 27 C 5.584861 7.128401 4.862255 9.040736 8.842865 28 C 4.583424 5.370760 2.667871 6.947564 6.528958 29 C 5.600884 6.678618 4.024650 7.672627 7.594825 30 H 8.658305 6.551468 5.688882 3.437878 4.733445 31 H 8.775341 7.603264 5.416209 1.865537 3.234298 32 H 11.195107 8.907003 8.653941 5.339116 4.762802 33 H 8.160684 6.134072 5.775109 4.513783 1.652566 34 H 0.987937 3.427422 3.814898 9.834984 8.077715 35 H 2.006561 0.977635 3.552028 8.909575 6.751556 36 H 7.073585 8.911405 6.843867 10.857799 10.843160 37 H 7.638876 9.112667 6.609806 9.739244 10.081441 38 H 5.080537 3.898362 3.380805 5.961428 2.540006 39 H 4.336466 4.115528 2.749613 6.455452 3.851127 40 H 2.564681 2.975876 2.070295 7.812447 6.868977 41 H 4.322367 2.452128 2.053135 5.617422 3.709961 42 H 2.081551 3.348501 2.851612 8.406847 6.163079 43 H 2.891739 2.079999 3.297970 8.018118 5.008169 44 H 4.912718 5.180550 2.219132 5.911525 5.539814 45 H 6.585908 7.483493 4.654567 7.364729 7.629152 16 17 18 19 20 16 O 0.000000 17 O 10.000487 0.000000 18 N 11.970493 4.574491 0.000000 19 N 8.482421 2.286458 4.057669 0.000000 20 N 10.799715 2.288226 2.287089 2.386514 0.000000 21 C 5.843445 5.783377 7.502984 4.087228 6.323480 22 C 7.409460 2.681809 5.533997 1.481371 3.711707 23 C 5.551628 4.936221 7.376344 3.501592 5.864485 24 C 7.805369 2.971510 6.346719 2.542329 4.417671 25 C 6.553787 4.422527 7.654665 3.698747 5.838469 26 C 9.765370 1.239144 3.542806 1.425014 1.355398 27 C 10.747519 3.475323 1.359471 2.698469 1.325716 28 C 8.434945 3.527705 3.624653 1.359992 2.769090 29 C 9.629018 4.027390 2.417470 2.364438 2.425707 30 H 1.793116 9.485998 10.993511 7.831976 10.014992 31 H 5.334195 9.156109 9.055302 6.934130 8.832723 32 H 3.401874 12.654844 14.156285 10.922662 13.247416 33 H 3.170182 9.686250 11.321868 7.973774 10.306406 34 H 9.311257 1.775431 6.134149 2.986213 3.904722 35 H 7.239340 4.297595 8.355567 4.449626 6.249000 36 H 12.718128 4.629370 1.010670 4.595991 2.437858 37 H 12.125105 5.471888 1.008281 4.663929 3.201309 38 H 5.605495 6.646032 8.543304 5.111661 7.332473 39 H 6.932732 5.385356 6.877843 3.745972 5.770135 40 H 7.516692 2.552603 5.880595 2.084627 3.915731 41 H 4.524641 5.722184 8.224947 4.342775 6.721526 42 H 8.368370 3.225371 5.987246 2.610843 4.260532 43 H 6.871174 5.149543 8.280639 4.499017 6.530294 44 H 7.529067 4.359583 4.559110 2.074011 3.848767 45 H 9.817362 5.110537 2.704796 3.350815 3.404568 21 22 23 24 25 21 C 0.000000 22 C 3.366128 0.000000 23 C 1.525113 2.352570 0.000000 24 C 3.236341 1.549969 2.398538 0.000000 25 C 2.542010 2.397321 1.533854 1.541558 0.000000 26 C 5.369393 2.471892 4.722776 3.148432 4.568753 27 C 6.271401 4.175518 6.049232 5.034123 6.317773 28 C 4.046623 2.488942 3.851103 3.567417 4.469604 29 C 5.246488 3.736538 5.195388 4.727574 5.764401 30 H 5.863594 6.960160 5.489920 7.695992 6.706891 31 H 4.595776 6.737167 5.357672 7.413004 6.848587 32 H 7.487307 9.980312 7.816516 10.163268 8.837678 33 H 4.233623 7.044833 4.764493 7.053243 5.769540 34 H 5.138104 2.498825 4.186851 1.913356 3.203107 35 H 4.412139 3.083363 3.143455 2.334664 1.909546 36 H 8.267004 6.031355 8.034400 6.780382 8.172019 37 H 7.823704 6.133232 7.807622 7.033777 8.248343 38 H 1.093629 4.274414 2.170796 3.881371 2.871537 39 H 1.092449 3.315861 2.179002 3.004267 2.764404 40 H 4.260334 1.095626 3.006869 2.179109 2.896195 41 H 2.163345 3.112270 1.094339 3.293836 2.170601 42 H 3.133936 2.171952 2.825675 1.102054 2.186362 43 H 2.622979 3.356086 2.201466 2.202322 1.101717 44 H 3.316841 2.636737 3.291982 3.701352 4.237598 45 H 5.607034 4.618315 5.764830 5.612330 6.513216 26 27 28 29 30 26 C 0.000000 27 C 2.324014 0.000000 28 C 2.425378 2.376654 0.000000 29 C 2.790631 1.431527 1.361292 0.000000 30 H 9.113077 9.848818 7.632327 8.709562 0.000000 31 H 8.329167 8.169579 6.069801 6.752285 4.632972 32 H 12.297945 13.011553 10.648542 11.740852 4.533799 33 H 9.333499 10.135371 7.772286 8.921568 4.105486 34 H 2.673058 4.944473 4.312998 5.171673 9.106965 35 H 4.895874 7.032630 5.547226 6.778915 7.428341 36 H 3.791017 2.028230 4.400950 3.312464 11.747485 37 H 4.371546 2.064320 3.968271 2.630433 11.060424 38 H 6.339315 7.320948 5.131521 6.314747 5.946442 39 H 4.915974 5.699810 3.680436 4.755092 6.896426 40 H 2.650890 4.558890 3.187695 4.316327 7.010060 41 H 5.563514 6.897672 4.651487 5.999185 4.553940 42 H 3.184214 4.746280 3.406422 4.423596 8.265796 43 H 5.315067 6.983674 5.184586 6.422295 7.247877 44 H 3.377275 3.394918 1.082526 2.157520 6.731800 45 H 3.873630 2.210086 2.131744 1.083218 8.815060 31 32 33 34 35 31 H 0.000000 32 H 5.887069 0.000000 33 H 4.167100 3.334456 0.000000 34 H 9.119579 11.900238 8.882610 0.000000 35 H 8.445737 9.874626 7.099567 2.789958 0.000000 36 H 10.014924 15.012110 12.157869 6.283983 8.685459 37 H 8.858643 14.191984 11.460918 6.994808 9.071064 38 H 4.849974 6.926200 3.599292 5.786836 4.676292 39 H 5.156554 8.463029 5.178454 4.828595 4.648086 40 H 7.397950 10.340046 7.582223 2.431154 2.901726 41 H 5.196167 6.990271 4.143661 4.934696 3.362442 42 H 7.357785 10.458282 7.227889 2.434039 3.314896 43 H 7.133709 8.815255 5.661060 3.793705 2.495939 44 H 5.003204 9.623387 6.793051 4.841350 5.544166 45 H 6.392872 11.723408 9.016969 6.213771 7.673635 36 37 38 39 40 36 H 0.000000 37 H 1.730194 0.000000 38 H 9.299004 8.868873 0.000000 39 H 7.632026 7.229203 1.782371 0.000000 40 H 6.255016 6.520767 5.099536 4.346855 0.000000 41 H 8.885194 8.614943 2.481038 3.080507 3.488970 42 H 6.467153 6.653986 3.782297 2.541988 3.038074 43 H 8.808870 8.873090 2.589230 2.717616 3.946097 44 H 5.398385 4.754363 4.402955 3.129904 3.423734 45 H 3.699900 2.502149 6.649369 5.135760 5.240145 41 42 43 44 45 41 H 0.000000 42 H 3.867766 0.000000 43 H 2.784692 2.431763 0.000000 44 H 3.995987 3.582250 4.920287 0.000000 45 H 6.512998 5.245898 7.120202 2.517659 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.286072 -1.505419 -0.920662 2 15 0 1.646416 -0.798066 1.337652 3 15 0 4.929218 0.815920 -0.371582 4 8 0 2.014534 -0.706174 -0.264406 5 8 0 4.561154 -0.792202 -0.200166 6 8 0 0.083033 -0.552872 1.406016 7 8 0 3.291400 -1.043095 -2.421344 8 8 0 1.775512 -2.334634 1.687432 9 8 0 6.520664 0.858892 -0.384379 10 8 0 4.539601 1.435960 1.023240 11 8 0 -4.000744 3.205480 0.048875 12 8 0 -1.467076 3.585194 -0.536052 13 8 0 -1.686293 0.537124 -0.462614 14 8 0 3.219488 -2.949264 -0.606364 15 8 0 2.464969 0.181808 2.109735 16 8 0 4.321288 1.314059 -1.631820 17 8 0 -5.652665 1.309926 -0.903832 18 7 0 -6.710980 -3.062216 -0.072978 19 7 0 -3.943739 -0.108472 -0.360131 20 7 0 -6.195319 -0.881257 -0.529364 21 6 0 -0.488157 0.763148 1.641035 22 6 0 -3.006814 1.018186 -0.577556 23 6 0 -0.873101 1.429103 0.324109 24 6 0 -3.151891 2.166205 0.453660 25 6 0 -1.707532 2.699030 0.533199 26 6 0 -5.321271 0.150994 -0.616546 27 6 0 -5.769856 -2.086885 -0.178700 28 6 0 -3.515830 -1.351803 -0.012853 29 6 0 -4.398599 -2.380938 0.108452 30 1 0 3.596305 -0.090537 -2.478446 31 1 0 2.277909 -2.850787 1.001106 32 1 0 6.911522 0.745756 0.499017 33 1 0 3.733874 1.025418 1.470064 34 1 0 -4.787241 2.756097 -0.345457 35 1 0 -2.326411 4.023223 -0.695567 36 1 0 -7.636149 -2.844536 -0.416682 37 1 0 -6.441690 -4.032553 -0.022406 38 1 0 0.226129 1.378429 2.195334 39 1 0 -1.362857 0.574228 2.267657 40 1 0 -3.194756 1.401730 -1.586501 41 1 0 0.022764 1.656985 -0.261615 42 1 0 -3.458696 1.737426 1.421412 43 1 0 -1.501650 3.178502 1.503508 44 1 0 -2.450216 -1.455096 0.147328 45 1 0 -4.064773 -3.371064 0.394062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2636407 0.0652201 0.0583245 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3812.0276289336 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31404344 A.U. after 11 cycles Convg = 0.6148D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001123386 RMS 0.000182233 Step number 76 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 1.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00214 0.00287 0.00450 0.00499 0.00548 Eigenvalues --- 0.00900 0.01033 0.01170 0.01267 0.01450 Eigenvalues --- 0.02095 0.02251 0.02401 0.02545 0.02643 Eigenvalues --- 0.02658 0.02853 0.02931 0.03144 0.03254 Eigenvalues --- 0.03544 0.03773 0.04122 0.04435 0.04677 Eigenvalues --- 0.04941 0.05229 0.05541 0.05800 0.05990 Eigenvalues --- 0.06019 0.06190 0.06340 0.06739 0.07324 Eigenvalues --- 0.07592 0.07870 0.09104 0.10843 0.12072 Eigenvalues --- 0.12197 0.12506 0.13284 0.14299 0.14595 Eigenvalues --- 0.15273 0.15456 0.15619 0.15915 0.15986 Eigenvalues --- 0.16001 0.16004 0.16080 0.16383 0.16668 Eigenvalues --- 0.16905 0.17152 0.17341 0.18067 0.18358 Eigenvalues --- 0.18911 0.19245 0.19674 0.20150 0.20565 Eigenvalues --- 0.22292 0.22482 0.22790 0.23096 0.23711 Eigenvalues --- 0.23864 0.24725 0.24908 0.25017 0.25951 Eigenvalues --- 0.26161 0.27332 0.27676 0.29257 0.29934 Eigenvalues --- 0.30666 0.32105 0.33782 0.33873 0.34108 Eigenvalues --- 0.34337 0.34393 0.34561 0.34621 0.38519 Eigenvalues --- 0.39141 0.40754 0.43265 0.44046 0.45986 Eigenvalues --- 0.47977 0.48764 0.49492 0.50158 0.51561 Eigenvalues --- 0.52737 0.53416 0.53754 0.56522 0.58181 Eigenvalues --- 0.60289 0.61066 0.61765 0.64376 0.67586 Eigenvalues --- 0.71484 0.75591 0.76554 0.78162 0.79158 Eigenvalues --- 0.80576 0.85284 0.89222 0.92516 0.95428 Eigenvalues --- 0.96515 0.97792 0.99862 0.99927 1.00393 Eigenvalues --- 1.03514 1.14495 2.13825 5.821051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.499 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.35648 0.09227 -1.20386 0.75365 0.31708 DIIS coeff's: -0.58755 0.07628 0.02977 -0.17414 1.01216 DIIS coeff's: -0.81706 0.13182 -0.11138 0.02419 0.36192 DIIS coeff's: -0.21551 -0.06715 -0.13175 0.14967 0.00311 Cosine: 0.513 > 0.500 Length: 1.447 GDIIS step was calculated using 20 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00900196 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00002503 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09723 0.00112 0.00251 0.00049 0.00301 3.10024 R2 3.07836 -0.00013 0.00014 -0.00044 -0.00030 3.07806 R3 2.96742 0.00001 -0.00024 0.00014 -0.00010 2.96732 R4 2.79520 -0.00024 -0.00007 -0.00017 -0.00025 2.79495 R5 3.11119 -0.00076 -0.00072 -0.00057 -0.00129 3.10991 R6 2.99327 -0.00007 -0.00068 0.00013 -0.00054 2.99273 R7 2.98795 0.00024 0.00056 -0.00008 0.00048 2.98843 R8 2.81962 0.00002 0.00020 -0.00006 0.00014 2.81976 R9 3.13428 -0.00010 0.00118 0.00009 0.00126 3.13554 R10 3.00859 0.00034 -0.00033 0.00018 -0.00014 3.00845 R11 2.97701 0.00050 -0.00048 0.00030 -0.00018 2.97683 R12 2.80669 0.00000 0.00030 -0.00027 0.00003 2.80672 R13 2.74720 -0.00049 -0.00048 -0.00044 -0.00092 2.74628 R14 1.89312 -0.00003 0.00083 -0.00050 0.00033 1.89345 R15 1.88012 -0.00041 -0.00032 -0.00032 -0.00064 1.87949 R16 1.83795 -0.00010 -0.00007 -0.00006 -0.00014 1.83782 R17 1.90609 0.00030 0.00061 -0.00002 0.00059 1.90668 R18 2.64865 0.00009 -0.00000 0.00020 0.00019 2.64884 R19 1.86693 -0.00026 -0.00028 0.00000 -0.00028 1.86665 R20 2.66338 -0.00005 -0.00015 0.00036 0.00021 2.66359 R21 1.84746 -0.00006 -0.00008 0.00015 0.00006 1.84753 R22 2.66472 0.00013 -0.00016 0.00029 0.00014 2.66486 R23 2.72268 0.00008 0.00002 0.00013 0.00014 2.72282 R24 2.34164 -0.00030 -0.00018 0.00002 -0.00016 2.34149 R25 2.56903 -0.00009 -0.00011 -0.00002 -0.00013 2.56890 R26 1.90989 -0.00004 -0.00003 -0.00001 -0.00004 1.90985 R27 1.90537 -0.00003 -0.00003 0.00000 -0.00003 1.90535 R28 2.79939 -0.00011 0.00021 -0.00015 0.00006 2.79944 R29 2.69289 0.00004 0.00018 0.00020 0.00038 2.69326 R30 2.57001 -0.00016 -0.00020 0.00003 -0.00017 2.56984 R31 2.56133 -0.00000 -0.00019 0.00002 -0.00017 2.56116 R32 2.50524 0.00002 0.00012 -0.00005 0.00008 2.50532 R33 2.88205 0.00010 0.00005 -0.00006 -0.00001 2.88204 R34 2.06666 0.00003 0.00001 0.00006 0.00007 2.06673 R35 2.06443 0.00004 -0.00009 0.00012 0.00003 2.06447 R36 2.92902 -0.00016 0.00046 -0.00007 0.00040 2.92942 R37 2.07043 -0.00004 -0.00000 -0.00008 -0.00009 2.07035 R38 2.89856 -0.00003 -0.00009 -0.00034 -0.00044 2.89812 R39 2.06800 -0.00001 0.00010 -0.00011 -0.00002 2.06798 R40 2.91312 -0.00008 -0.00002 -0.00001 -0.00003 2.91309 R41 2.08258 -0.00001 -0.00019 0.00004 -0.00015 2.08243 R42 2.08194 0.00002 0.00001 0.00002 0.00003 2.08197 R43 2.70519 0.00000 -0.00012 0.00008 -0.00005 2.70515 R44 2.57247 -0.00003 0.00013 -0.00007 0.00006 2.57253 R45 2.04568 -0.00004 -0.00001 0.00005 0.00004 2.04572 R46 2.04699 -0.00001 -0.00003 -0.00002 -0.00005 2.04694 A1 1.78918 -0.00031 0.00010 0.00029 0.00039 1.78958 A2 1.81493 -0.00033 -0.00198 -0.00014 -0.00213 1.81280 A3 1.93478 0.00028 -0.00008 -0.00012 -0.00020 1.93458 A4 1.86620 0.00040 0.00046 0.00019 0.00064 1.86684 A5 1.94833 -0.00010 0.00002 0.00001 0.00003 1.94836 A6 2.08358 -0.00001 0.00122 -0.00015 0.00107 2.08465 A7 1.82766 -0.00058 -0.00171 0.00014 -0.00158 1.82608 A8 1.82477 0.00039 0.00068 -0.00008 0.00058 1.82535 A9 1.92219 0.00005 0.00107 0.00034 0.00141 1.92360 A10 1.79412 0.00022 0.00097 0.00004 0.00100 1.79512 A11 2.00146 0.00004 -0.00048 0.00009 -0.00039 2.00107 A12 2.07024 -0.00015 -0.00061 -0.00049 -0.00110 2.06914 A13 1.82226 -0.00001 -0.00032 -0.00017 -0.00049 1.82177 A14 1.80824 -0.00022 -0.00126 0.00081 -0.00044 1.80780 A15 1.89869 0.00018 0.00005 -0.00033 -0.00028 1.89841 A16 1.81699 0.00003 -0.00042 0.00005 -0.00037 1.81662 A17 1.97499 0.00002 0.00102 0.00001 0.00103 1.97602 A18 2.11534 -0.00001 0.00063 -0.00030 0.00032 2.11567 A19 2.13634 0.00097 0.00025 0.00049 0.00074 2.13707 A20 2.15615 -0.00000 0.00049 0.00005 0.00054 2.15669 A21 2.13520 -0.00026 -0.00020 0.00011 -0.00009 2.13511 A22 1.91288 0.00007 -0.00045 0.00057 0.00012 1.91300 A23 1.97445 0.00016 0.00048 0.00007 0.00055 1.97501 A24 1.97281 -0.00010 0.00036 -0.00030 0.00006 1.97286 A25 2.01483 0.00003 -0.00006 0.00001 -0.00005 2.01478 A26 1.83396 0.00023 -0.00048 0.00040 -0.00008 1.83388 A27 1.82920 -0.00000 -0.00013 -0.00002 -0.00015 1.82905 A28 1.94106 -0.00012 0.00008 -0.00043 -0.00024 1.94081 A29 2.04063 0.00001 0.00017 0.00015 0.00033 2.04096 A30 2.10534 0.00001 0.00009 0.00016 0.00026 2.10560 A31 2.05875 0.00001 0.00013 0.00009 0.00023 2.05898 A32 2.03365 -0.00008 -0.00019 0.00016 -0.00003 2.03362 A33 2.13387 -0.00003 0.00001 -0.00008 -0.00007 2.13380 A34 2.11363 0.00011 0.00019 -0.00009 0.00011 2.11374 A35 2.09746 -0.00005 0.00018 -0.00008 0.00011 2.09757 A36 1.93357 -0.00021 -0.00119 0.00031 -0.00087 1.93270 A37 1.91200 0.00007 0.00075 -0.00053 0.00024 1.91223 A38 1.82427 0.00016 0.00063 0.00082 0.00146 1.82573 A39 1.93568 -0.00002 -0.00028 -0.00014 -0.00041 1.93527 A40 1.94842 0.00003 0.00022 -0.00042 -0.00021 1.94821 A41 1.90659 -0.00002 -0.00009 -0.00001 -0.00009 1.90650 A42 1.89744 0.00002 0.00061 -0.00030 0.00029 1.89772 A43 1.86095 0.00007 0.00016 0.00000 0.00023 1.86118 A44 1.93385 0.00002 -0.00058 0.00008 -0.00051 1.93334 A45 1.98938 -0.00002 -0.00051 0.00008 -0.00045 1.98893 A46 1.86807 0.00002 0.00022 -0.00014 0.00010 1.86817 A47 1.91488 -0.00010 0.00007 0.00027 0.00033 1.91521 A48 1.92157 0.00008 0.00057 -0.00034 0.00021 1.92179 A49 1.85455 0.00001 -0.00050 0.00041 -0.00006 1.85449 A50 1.87413 -0.00006 -0.00041 0.00003 -0.00039 1.87374 A51 1.96181 0.00005 0.00100 -0.00014 0.00085 1.96266 A52 1.92460 -0.00008 -0.00090 -0.00004 -0.00094 1.92366 A53 1.92399 -0.00000 0.00021 0.00011 0.00032 1.92431 A54 1.99736 -0.00007 -0.00024 0.00007 -0.00019 1.99717 A55 1.90292 -0.00006 -0.00016 0.00007 -0.00011 1.90281 A56 1.95357 0.00005 -0.00012 0.00000 -0.00011 1.95346 A57 1.77485 0.00001 -0.00006 -0.00011 -0.00012 1.77472 A58 1.89876 0.00000 -0.00006 0.00015 0.00008 1.89884 A59 1.92838 0.00006 0.00070 -0.00019 0.00049 1.92887 A60 1.90110 0.00001 0.00018 -0.00009 0.00009 1.90119 A61 1.91562 -0.00010 -0.00031 -0.00014 -0.00045 1.91517 A62 1.94191 0.00005 -0.00009 0.00011 0.00003 1.94193 A63 1.78903 0.00003 -0.00015 0.00000 -0.00012 1.78891 A64 1.95920 -0.00000 0.00003 0.00019 0.00020 1.95941 A65 1.95084 0.00001 0.00033 -0.00009 0.00023 1.95106 A66 2.06070 -0.00011 -0.00011 0.00003 -0.00007 2.06063 A67 2.15884 0.00018 0.00040 -0.00012 0.00029 2.15913 A68 2.06364 -0.00007 -0.00031 0.00009 -0.00021 2.06343 A69 2.03851 -0.00002 -0.00012 0.00005 -0.00007 2.03844 A70 2.09458 -0.00005 0.00006 -0.00007 -0.00001 2.09456 A71 2.14991 0.00006 0.00007 0.00002 0.00008 2.14999 A72 2.10582 -0.00003 0.00005 -0.00002 0.00003 2.10586 A73 2.02055 -0.00012 -0.00027 -0.00006 -0.00033 2.02022 A74 2.15679 0.00015 0.00023 0.00007 0.00030 2.15709 A75 2.03534 -0.00003 -0.00018 0.00008 -0.00010 2.03523 A76 2.13631 -0.00001 0.00005 -0.00010 -0.00005 2.13626 A77 2.11143 0.00004 0.00013 0.00002 0.00015 2.11158 D1 -1.13621 0.00024 0.00174 0.00069 0.00243 -1.13378 D2 -3.07807 0.00002 0.00188 0.00043 0.00230 -3.07576 D3 0.94509 0.00008 0.00178 0.00080 0.00258 0.94767 D4 -1.08635 0.00047 -0.00006 0.00081 0.00075 -1.08560 D5 0.81688 0.00013 -0.00204 0.00083 -0.00122 0.81566 D6 3.12505 0.00037 -0.00005 0.00079 0.00074 3.12579 D7 1.25280 -0.00020 0.00297 -0.00077 0.00220 1.25500 D8 -0.63234 0.00013 0.00349 -0.00110 0.00239 -0.62995 D9 -2.86366 -0.00010 0.00202 -0.00116 0.00086 -2.86279 D10 -2.65641 -0.00010 -0.00238 0.00070 -0.00168 -2.65809 D11 -0.77594 0.00008 -0.00170 0.00076 -0.00093 -0.77687 D12 1.46638 0.00019 -0.00132 0.00031 -0.00102 1.46536 D13 -1.64275 0.00014 -0.00557 0.00139 -0.00416 -1.64691 D14 2.73753 -0.00018 -0.00603 0.00142 -0.00463 2.73290 D15 0.46594 -0.00019 -0.00569 0.00196 -0.00373 0.46221 D16 0.28629 0.00000 0.00188 -0.00533 -0.00344 0.28284 D17 2.19138 -0.00042 0.00060 -0.00520 -0.00461 2.18677 D18 -1.86295 -0.00028 0.00033 -0.00539 -0.00505 -1.86800 D19 -2.51348 0.00004 0.00077 -0.00115 -0.00038 -2.51386 D20 1.87206 0.00009 0.00179 -0.00144 0.00035 1.87240 D21 -0.40016 0.00014 0.00181 -0.00140 0.00041 -0.39975 D22 -1.32738 -0.00009 -0.00932 -0.00310 -0.01242 -1.33979 D23 0.56384 -0.00032 -0.01096 -0.00225 -0.01320 0.55064 D24 2.89397 -0.00031 -0.00971 -0.00259 -0.01231 2.88167 D25 -0.61132 -0.00006 -0.00468 -0.00073 -0.00540 -0.61673 D26 -2.51290 0.00002 -0.00375 -0.00085 -0.00459 -2.51749 D27 1.52273 -0.00002 -0.00526 -0.00067 -0.00595 1.51678 D28 1.68451 -0.00022 0.00535 -0.00363 0.00171 1.68621 D29 -0.45650 -0.00010 0.00595 -0.00330 0.00264 -0.45386 D30 -2.49766 -0.00019 0.00532 -0.00348 0.00186 -2.49579 D31 0.76261 -0.00016 0.00305 -0.00132 0.00171 0.76432 D32 2.73643 -0.00022 0.00273 -0.00138 0.00137 2.73780 D33 -1.40790 -0.00016 0.00342 -0.00158 0.00184 -1.40606 D34 2.52101 -0.00002 -0.00117 0.00090 -0.00025 2.52076 D35 0.57514 -0.00001 -0.00093 0.00102 0.00008 0.57521 D36 -1.59333 0.00002 -0.00106 0.00115 0.00009 -1.59324 D37 -2.36786 -0.00002 0.00447 -0.00150 0.00297 -2.36489 D38 -0.21586 0.00000 0.00432 -0.00157 0.00273 -0.21313 D39 1.86706 -0.00007 0.00417 -0.00120 0.00298 1.87004 D40 1.95899 0.00010 -0.00334 0.00134 -0.00199 1.95699 D41 -0.16976 -0.00002 -0.00456 0.00145 -0.00310 -0.17286 D42 -2.22851 0.00001 -0.00435 0.00110 -0.00324 -2.23176 D43 0.17505 -0.00000 -0.00001 -0.00028 -0.00028 0.17477 D44 -2.98685 -0.00004 -0.00008 -0.00036 -0.00045 -2.98730 D45 2.89310 0.00007 0.00113 0.00076 0.00188 2.89498 D46 -0.26881 0.00003 0.00106 0.00067 0.00172 -0.26709 D47 -2.99827 -0.00024 -0.00156 -0.00008 -0.00161 -2.99988 D48 1.21194 -0.00033 -0.00186 0.00008 -0.00181 1.21013 D49 -0.90856 -0.00020 -0.00179 -0.00022 -0.00201 -0.91057 D50 0.07552 -0.00018 -0.00133 -0.00015 -0.00146 0.07406 D51 -1.99745 -0.00027 -0.00164 0.00000 -0.00166 -1.99911 D52 2.16523 -0.00013 -0.00156 -0.00029 -0.00185 2.16338 D53 -0.09060 0.00006 0.00070 0.00025 0.00094 -0.08966 D54 3.05393 -0.00023 0.00070 -0.00034 0.00035 3.05429 D55 3.11795 0.00001 0.00048 0.00032 0.00080 3.11874 D56 -0.02070 -0.00028 0.00048 -0.00027 0.00021 -0.02049 D57 -3.07937 0.00011 -0.00014 0.00021 0.00007 -3.07930 D58 0.05526 0.00006 0.00023 0.00015 0.00038 0.05564 D59 -0.00863 0.00017 0.00008 0.00014 0.00022 -0.00841 D60 3.12600 0.00011 0.00045 0.00008 0.00053 3.12653 D61 -3.10761 -0.00010 -0.00049 -0.00055 -0.00104 -3.10865 D62 0.03086 0.00020 -0.00050 0.00008 -0.00042 0.03044 D63 3.10739 -0.00006 -0.00009 0.00014 0.00005 3.10744 D64 -0.01319 -0.00002 -0.00002 0.00024 0.00022 -0.01297 D65 0.89544 -0.00000 0.00285 0.00330 0.00614 0.90158 D66 2.95926 0.00010 0.00324 0.00350 0.00675 2.96601 D67 -1.16944 0.00007 0.00356 0.00351 0.00707 -1.16237 D68 3.02263 -0.00007 0.00283 0.00275 0.00557 3.02820 D69 -1.19673 0.00003 0.00322 0.00294 0.00617 -1.19056 D70 0.95775 0.00000 0.00354 0.00296 0.00650 0.96424 D71 -1.12997 -0.00009 0.00268 0.00234 0.00501 -1.12496 D72 0.93384 0.00001 0.00307 0.00254 0.00562 0.93946 D73 3.08833 -0.00002 0.00339 0.00255 0.00594 3.09427 D74 2.55246 -0.00008 -0.00263 0.00105 -0.00157 2.55088 D75 0.50392 0.00002 -0.00229 0.00101 -0.00127 0.50265 D76 -1.53136 -0.00005 -0.00303 0.00122 -0.00180 -1.53316 D77 -1.63710 -0.00002 -0.00206 0.00073 -0.00133 -1.63843 D78 2.59754 0.00008 -0.00172 0.00068 -0.00103 2.59652 D79 0.56227 0.00001 -0.00246 0.00090 -0.00156 0.56071 D80 0.45726 -0.00008 -0.00207 0.00080 -0.00127 0.45599 D81 -1.59128 0.00001 -0.00172 0.00076 -0.00097 -1.59225 D82 2.65663 -0.00006 -0.00246 0.00097 -0.00150 2.65513 D83 -1.54932 0.00012 0.00326 -0.00053 0.00273 -1.54659 D84 0.47938 0.00002 0.00291 -0.00072 0.00220 0.48158 D85 2.57528 0.00005 0.00322 -0.00073 0.00249 2.57777 D86 2.63093 -0.00002 0.00231 -0.00029 0.00201 2.63294 D87 -1.62356 -0.00011 0.00196 -0.00048 0.00148 -1.62208 D88 0.47234 -0.00008 0.00227 -0.00050 0.00178 0.47412 D89 0.47611 0.00006 0.00261 -0.00022 0.00239 0.47850 D90 2.50481 -0.00004 0.00226 -0.00041 0.00186 2.50666 D91 -1.68248 -0.00001 0.00257 -0.00042 0.00215 -1.68033 D92 -0.67929 0.00006 -0.00003 -0.00031 -0.00034 -0.67963 D93 -2.69751 0.00007 -0.00003 -0.00015 -0.00019 -2.69770 D94 1.48398 0.00005 -0.00014 -0.00033 -0.00047 1.48351 D95 1.43638 -0.00004 -0.00041 -0.00026 -0.00068 1.43570 D96 -0.58185 -0.00003 -0.00041 -0.00010 -0.00053 -0.58238 D97 -2.68354 -0.00005 -0.00052 -0.00028 -0.00081 -2.68435 D98 -2.83321 -0.00001 -0.00023 -0.00023 -0.00045 -2.83366 D99 1.43175 0.00000 -0.00023 -0.00007 -0.00030 1.43145 D100 -0.66995 -0.00002 -0.00034 -0.00025 -0.00058 -0.67053 D101 -3.13588 -0.00005 0.00064 -0.00026 0.00038 -3.13550 D102 0.02155 0.00000 0.00077 -0.00028 0.00049 0.02204 D103 -0.01595 -0.00010 0.00056 -0.00036 0.00020 -0.01575 D104 3.14148 -0.00004 0.00069 -0.00038 0.00031 -3.14139 D105 0.02598 0.00002 -0.00057 0.00016 -0.00041 0.02557 D106 -3.13121 -0.00003 -0.00070 0.00017 -0.00052 -3.13173 D107 -3.10809 0.00008 -0.00097 0.00022 -0.00075 -3.10884 D108 0.01791 0.00002 -0.00110 0.00024 -0.00086 0.01705 Item Value Threshold Converged? Maximum Force 0.001123 0.002500 YES RMS Force 0.000182 0.001667 YES Maximum Displacement 0.043931 0.010000 NO RMS Displacement 0.008991 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880407 0.000000 3 P 2.897423 4.036766 0.000000 4 O 1.640576 1.645693 3.291608 0.000000 5 O 1.628838 3.296191 1.659256 2.550405 0.000000 6 O 4.072063 1.583683 5.338617 2.555896 4.763288 7 O 1.570239 4.109362 3.216725 2.528214 2.571211 8 O 3.128468 1.581411 4.909582 2.553403 3.702190 9 O 4.042483 5.427681 1.592002 4.773104 2.568980 10 O 3.742302 3.666876 1.575272 3.554262 2.542046 11 O 8.734317 7.041633 9.248384 7.183637 9.451745 12 O 6.971489 5.690386 6.963597 5.529076 7.451751 13 O 5.403649 4.021172 6.627121 3.915427 6.399709 14 O 1.479026 3.301479 4.142508 2.570165 2.572327 15 O 3.566483 1.492150 3.553247 2.575230 3.269808 16 O 3.087362 4.518119 1.485250 3.358098 2.558342 17 O 9.384170 7.925168 10.610737 7.961448 10.459689 18 N 10.173725 8.780652 12.284720 9.052569 11.515465 19 N 7.398539 5.888675 8.927612 5.997953 8.543925 20 N 9.527516 8.067690 11.262957 8.226928 10.774786 21 C 5.095636 2.661184 5.778278 3.471285 5.595493 22 C 6.798154 5.353861 7.945029 5.324786 7.797244 23 C 5.241682 3.511639 5.874735 3.639365 5.894434 24 C 7.542118 5.709990 8.231387 5.956994 8.287609 25 C 6.686582 4.909524 6.950461 5.105325 7.208736 26 C 8.785521 7.304037 10.281538 7.403676 9.946671 27 C 9.123959 7.686144 11.098115 7.918195 10.426642 28 C 6.879968 5.372402 8.735536 5.584174 8.111269 29 C 7.821197 6.376968 9.883302 6.650480 9.119783 30 H 2.127325 4.341949 2.653450 2.789677 2.571765 31 H 2.557110 2.174217 4.730647 2.504678 3.303496 32 H 4.503049 5.552178 2.166110 5.168683 2.900377 33 H 3.510651 2.772257 2.205658 2.993731 2.604891 34 H 9.153955 7.542452 9.906375 7.636824 10.002773 35 H 7.879044 6.567209 7.931296 6.431527 8.413594 36 H 11.036956 9.673812 13.099882 9.898947 12.387376 37 H 10.113309 8.825295 12.380540 9.103869 11.489946 38 H 5.234548 2.735683 5.386047 3.686990 5.407989 39 H 6.009972 3.435454 6.826477 4.410558 6.562045 40 H 7.144240 6.072991 8.240751 5.780112 8.186317 41 H 4.588523 3.345445 4.976671 3.086347 5.154567 42 H 7.847408 5.702701 8.623623 6.229684 8.565834 43 H 7.118960 5.070616 7.090918 5.525628 7.437284 44 H 5.850053 4.324878 7.747921 4.555980 7.063708 45 H 7.716812 6.344208 9.963253 6.682683 9.039468 6 7 8 9 10 6 O 0.000000 7 O 5.014993 0.000000 8 O 2.474497 4.567714 0.000000 9 O 6.827937 4.267153 6.082324 0.000000 10 O 4.893528 4.424160 4.718654 2.497304 0.000000 11 O 5.715526 8.793280 8.173844 10.782339 8.769969 12 O 4.825262 6.892104 7.105313 8.432611 6.561565 13 O 2.796917 5.582796 4.992586 8.218696 6.468130 14 O 4.432402 2.633685 2.783957 5.044640 4.860635 15 O 2.589584 4.765447 2.642558 4.808676 2.654396 16 O 5.534996 2.691771 5.550134 2.569969 2.666982 17 O 6.460128 9.383272 8.679274 12.196561 10.374086 18 N 7.395245 10.491901 8.711860 13.816873 12.171468 19 N 4.422542 7.592686 6.480150 10.515810 8.736465 20 N 6.580990 9.692089 8.412099 12.844368 11.094784 21 C 1.453268 5.833133 3.836464 7.295090 5.109240 22 C 3.996164 6.885251 6.271973 9.534380 7.727923 23 C 2.450996 5.564863 4.800800 7.448158 5.457251 24 C 4.334139 7.752120 6.791225 9.792574 7.742854 25 C 3.813420 6.902764 6.229263 8.473327 6.385760 26 C 5.816034 8.894270 7.875178 11.872064 10.081033 27 C 6.257933 9.411605 7.790163 12.651633 10.965896 28 C 3.953954 7.241447 5.656759 10.293590 8.592592 29 C 5.014823 8.222790 6.387183 11.412437 9.768372 30 H 5.254600 1.001973 5.071113 3.721076 3.935201 31 H 3.202582 4.004474 0.994581 5.805788 4.846207 32 H 7.010123 4.989218 6.108834 0.972532 2.520956 33 H 3.974973 4.428300 3.891822 3.352495 1.008971 34 H 6.145700 9.169403 8.557309 11.463322 9.515177 35 H 5.581537 7.752388 7.932601 9.392035 7.529561 36 H 8.259102 11.277130 9.671685 14.646459 12.991772 37 H 7.534699 10.483856 8.578597 13.874919 12.319450 38 H 2.091047 6.045592 4.053550 6.821020 4.469219 39 H 2.026382 6.799851 4.318077 8.321510 6.092545 40 H 4.851652 6.989339 7.035016 9.810087 8.167299 41 H 2.763881 4.751252 4.771788 6.545483 4.701172 42 H 4.221822 8.252164 6.642772 10.175548 8.008912 43 H 4.055577 7.488272 6.414776 8.548581 6.294250 44 H 2.973339 6.315621 4.595803 9.289736 7.621338 45 H 5.119864 8.231991 6.086556 11.439929 9.884071 11 12 13 14 15 11 O 0.000000 12 O 2.627428 0.000000 13 O 3.569032 3.055139 0.000000 14 O 9.516612 8.039663 6.029914 0.000000 15 O 7.423919 5.828653 4.898921 4.216580 0.000000 16 O 8.691283 6.302636 6.172873 4.522019 4.324747 17 O 2.687787 4.777940 4.065216 9.861783 8.730222 18 N 6.829821 8.478511 6.193422 9.970973 9.976593 19 N 3.339999 4.449846 2.350509 7.726461 6.875325 20 N 4.674331 6.503613 4.727752 9.661077 9.116079 21 C 4.564620 3.697178 2.431691 5.710018 3.044052 22 C 2.482967 2.992888 1.410182 7.394433 6.153306 23 C 3.607188 2.396094 1.440855 6.067596 3.983401 24 C 1.401707 2.414576 2.375603 8.246569 6.178738 25 C 2.397859 1.409510 2.380136 7.582410 5.115285 26 C 3.393241 5.162372 3.659216 9.104387 8.249607 27 C 5.585151 7.127539 4.862608 9.064141 8.844971 28 C 4.584234 5.369705 2.668113 6.966833 6.532441 29 C 5.601758 6.677664 4.024976 7.695381 7.598691 30 H 8.655985 6.541971 5.693656 3.438401 4.732173 31 H 8.779339 7.601355 5.422918 1.871255 3.235644 32 H 11.186006 8.895253 8.659004 5.346271 4.763270 33 H 8.152595 6.126030 5.776843 4.514454 1.650074 34 H 0.987788 3.427322 3.815329 9.845075 8.073866 35 H 2.005752 0.977669 3.550330 8.909359 6.745249 36 H 7.073572 8.910840 6.844514 10.883999 10.845065 37 H 7.639215 9.111874 6.610436 9.766833 10.085305 38 H 5.076460 3.898186 3.381113 5.963297 2.537258 39 H 4.337362 4.118413 2.747447 6.458073 3.849636 40 H 2.564748 2.975819 2.069966 7.823967 6.870156 41 H 4.323031 2.452994 2.052906 5.614356 3.706095 42 H 2.081503 3.348528 2.852939 8.415937 6.158927 43 H 2.891643 2.080126 3.298500 8.016940 4.998907 44 H 4.913346 5.178939 2.218863 5.929302 5.544883 45 H 6.587085 7.482520 4.654890 7.389066 7.634815 16 17 18 19 20 16 O 0.000000 17 O 10.004361 0.000000 18 N 11.982693 4.574456 0.000000 19 N 8.488477 2.286517 4.057485 0.000000 20 N 10.808600 2.288247 2.287015 2.386457 0.000000 21 C 5.840540 5.780359 7.498157 4.084450 6.319168 22 C 7.412073 2.681828 5.533858 1.481402 3.711700 23 C 5.548514 4.935398 7.374626 3.500661 5.863100 24 C 7.800654 2.969850 6.345883 2.542162 4.416416 25 C 6.544326 4.421557 7.653516 3.698300 5.837313 26 C 9.771914 1.239061 3.542695 1.425214 1.355306 27 C 10.758202 3.475379 1.359405 2.698354 1.325756 28 C 8.443509 3.527719 3.624543 1.359901 2.769072 29 C 9.639789 4.027513 2.417381 2.364411 2.425773 30 H 1.793918 9.495322 11.012032 7.842286 10.029964 31 H 5.336345 9.165918 9.071359 6.944905 8.846208 32 H 3.401341 12.656826 14.170140 10.929158 13.256015 33 H 3.168366 9.683483 11.324066 7.974120 10.306433 34 H 9.308211 1.774804 6.134710 2.987102 3.904936 35 H 7.228688 4.297119 8.354692 4.448789 6.248283 36 H 12.730905 4.629544 1.010648 4.596049 2.438016 37 H 12.139635 5.472074 1.008265 4.663961 3.201479 38 H 5.602335 6.640142 8.536522 5.107379 7.325775 39 H 6.929908 5.379332 6.867476 3.739058 5.760944 40 H 7.521368 2.553861 5.880700 2.084694 3.916434 41 H 4.520175 5.723297 8.224193 4.342786 6.721664 42 H 8.363841 3.221678 5.985205 2.610135 4.257457 43 H 6.856891 5.147947 8.279420 4.498838 6.528769 44 H 7.537229 4.359379 4.559203 2.073737 3.848757 45 H 9.829607 5.110642 2.704663 3.350807 3.404580 21 22 23 24 25 21 C 0.000000 22 C 3.365201 0.000000 23 C 1.525109 2.352498 0.000000 24 C 3.235738 1.550180 2.398224 0.000000 25 C 2.542531 2.397354 1.533618 1.541540 0.000000 26 C 5.365981 2.472065 4.721820 3.147245 4.567872 27 C 6.267035 4.175445 6.047713 5.033477 6.316829 28 C 4.043743 2.488843 3.849967 3.567828 4.469324 29 C 5.242870 3.736512 5.194060 4.727774 5.763958 30 H 5.861389 6.965776 5.487584 7.695258 6.700261 31 H 4.594655 6.744717 5.358007 7.417271 6.848206 32 H 7.485808 9.983033 7.814173 10.157379 8.827382 33 H 4.230771 7.044129 4.761376 7.046794 5.760858 34 H 5.137367 2.499372 4.186871 1.913283 3.203157 35 H 4.412689 3.082344 3.143272 2.334105 1.909561 36 H 8.262210 6.031491 8.032969 6.779372 8.170923 37 H 7.819046 6.133343 7.806142 7.033207 8.247409 38 H 1.093666 4.272110 2.170525 3.877186 2.869025 39 H 1.092468 3.312595 2.178863 3.004194 2.767374 40 H 4.260253 1.095581 3.007761 2.179501 2.896934 41 H 2.162656 3.113132 1.094330 3.294215 2.170617 42 H 3.133362 2.172138 2.825528 1.101976 2.186646 43 H 2.624462 3.356428 2.201413 2.202480 1.101733 44 H 3.314721 2.636264 3.290697 3.701921 4.237276 45 H 5.603831 4.618308 5.763620 5.612944 6.513052 26 27 28 29 30 26 C 0.000000 27 C 2.324039 0.000000 28 C 2.425549 2.376585 0.000000 29 C 2.790834 1.431501 1.361325 0.000000 30 H 9.125048 9.865317 7.644840 8.725116 0.000000 31 H 8.340792 8.184500 6.082788 6.767354 4.636029 32 H 12.303723 13.023495 10.659353 11.754308 4.537383 33 H 9.332715 10.137187 7.775111 8.924991 4.104281 34 H 2.673221 4.945190 4.314126 5.172877 9.108830 35 H 4.895236 7.031802 5.546223 6.778054 7.420219 36 H 3.791091 2.028352 4.401029 3.312516 11.767042 37 H 4.371707 2.064397 3.968326 2.630386 11.081142 38 H 6.333521 7.314787 5.127995 6.310207 5.944257 39 H 4.908431 5.690061 3.672563 4.746065 6.894378 40 H 2.651887 4.559002 3.187054 4.315920 7.017159 41 H 5.564162 6.897110 4.650480 5.998091 4.548023 42 H 3.181249 4.744559 3.407176 4.423729 8.265976 43 H 5.313850 6.982763 5.185010 6.422402 7.237616 44 H 3.377323 3.394982 1.082548 2.157739 6.742731 45 H 3.873806 2.210013 2.131843 1.083194 8.831685 31 32 33 34 35 31 H 0.000000 32 H 5.894720 0.000000 33 H 4.166575 3.334462 0.000000 34 H 9.126106 11.894977 8.876622 0.000000 35 H 8.445128 9.862386 7.091063 2.789516 0.000000 36 H 10.031247 15.025745 12.159789 6.284384 8.684890 37 H 8.876109 14.209218 11.464976 6.995545 9.070319 38 H 4.848548 6.923358 3.596372 5.782511 4.674942 39 H 5.155293 8.461839 5.175792 4.827606 4.650482 40 H 7.405808 10.344421 7.583237 2.431792 2.901216 41 H 5.192119 6.986765 4.140342 4.935972 3.363410 42 H 7.363268 10.452558 7.221060 2.433128 3.314553 43 H 7.131594 8.799095 5.648192 3.793450 2.495942 44 H 5.015772 9.635067 6.797209 4.842235 5.542660 45 H 6.409359 11.739940 9.022180 6.215171 7.672798 36 37 38 39 40 36 H 0.000000 37 H 1.730281 0.000000 38 H 9.291902 8.862689 0.000000 39 H 7.621698 7.218655 1.782359 0.000000 40 H 6.255702 6.521078 5.098726 4.344390 0.000000 41 H 8.885127 8.614267 2.482111 3.080025 3.491401 42 H 6.464441 6.652358 3.777036 2.542118 3.038096 43 H 8.807385 8.872130 2.585833 2.724047 3.946850 44 H 5.398635 4.754688 4.401151 3.123174 3.422428 45 H 3.699806 2.501881 6.645750 5.127220 5.239461 41 42 43 44 45 41 H 0.000000 42 H 3.867897 0.000000 43 H 2.784056 2.432562 0.000000 44 H 3.994026 3.583999 4.921072 0.000000 45 H 6.511505 5.246933 7.120875 2.518097 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.294462 -1.503206 -0.926062 2 15 0 1.647657 -0.805821 1.331909 3 15 0 4.930211 0.821133 -0.363185 4 8 0 2.017803 -0.709761 -0.268738 5 8 0 4.566043 -0.789449 -0.200290 6 8 0 0.083837 -0.564128 1.395945 7 8 0 3.298855 -1.033047 -2.424255 8 8 0 1.780621 -2.342739 1.679851 9 8 0 6.521505 0.867721 -0.372378 10 8 0 4.536870 1.432456 1.034330 11 8 0 -3.995368 3.207257 0.052821 12 8 0 -1.461725 3.578887 -0.535328 13 8 0 -1.689820 0.533026 -0.467690 14 8 0 3.231277 -2.948372 -0.617805 15 8 0 2.461273 0.174339 2.108973 16 8 0 4.322447 1.323632 -1.621790 17 8 0 -5.655509 1.318091 -0.895432 18 7 0 -6.724098 -3.052565 -0.070123 19 7 0 -3.949053 -0.106733 -0.360605 20 7 0 -6.203588 -0.872132 -0.523133 21 6 0 -0.490497 0.748961 1.636620 22 6 0 -3.009466 1.017637 -0.578597 23 6 0 -0.873645 1.419989 0.321752 24 6 0 -3.149510 2.164405 0.455024 25 6 0 -1.703309 2.692316 0.533477 26 6 0 -5.326897 0.157667 -0.611348 27 6 0 -5.780401 -2.079961 -0.177170 28 6 0 -3.523632 -1.352093 -0.017925 29 6 0 -4.408994 -2.378975 0.103949 30 1 0 3.602339 -0.079573 -2.476543 31 1 0 2.282679 -2.857370 0.992622 32 1 0 6.910449 0.762182 0.512722 33 1 0 3.728490 1.020351 1.475593 34 1 0 -4.784320 2.761137 -0.339934 35 1 0 -2.320019 4.019709 -0.692948 36 1 0 -7.650094 -2.831359 -0.409252 37 1 0 -6.457828 -4.023814 -0.021406 38 1 0 0.221516 1.363365 2.194876 39 1 0 -1.366354 0.556421 2.260549 40 1 0 -3.198419 1.403056 -1.586589 41 1 0 0.023322 1.645563 -0.263163 42 1 0 -3.456919 1.735033 1.422231 43 1 0 -1.494498 3.170157 1.503983 44 1 0 -2.457742 -1.458506 0.138485 45 1 0 -4.077157 -3.370916 0.385458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2641179 0.0651198 0.0582453 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3811.4061671875 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31406176 A.U. after 10 cycles Convg = 0.3869D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000797986 RMS 0.000139870 Step number 77 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+02 RLast= 3.54D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00275 0.00436 0.00472 0.00527 Eigenvalues --- 0.00843 0.00984 0.01033 0.01218 0.01312 Eigenvalues --- 0.02112 0.02140 0.02383 0.02549 0.02616 Eigenvalues --- 0.02648 0.02853 0.02918 0.03128 0.03252 Eigenvalues --- 0.03533 0.03770 0.04114 0.04432 0.04620 Eigenvalues --- 0.04743 0.05227 0.05554 0.05809 0.05895 Eigenvalues --- 0.06021 0.06174 0.06336 0.06788 0.07181 Eigenvalues --- 0.07406 0.07860 0.09123 0.09658 0.11790 Eigenvalues --- 0.12102 0.12237 0.12913 0.14190 0.14624 Eigenvalues --- 0.15074 0.15374 0.15718 0.15867 0.15997 Eigenvalues --- 0.16000 0.16047 0.16111 0.16225 0.16659 Eigenvalues --- 0.16864 0.16929 0.17369 0.17933 0.18393 Eigenvalues --- 0.18889 0.19152 0.19408 0.20145 0.20672 Eigenvalues --- 0.21023 0.22481 0.22566 0.22930 0.23429 Eigenvalues --- 0.24062 0.24705 0.24998 0.25017 0.25891 Eigenvalues --- 0.26038 0.26687 0.27385 0.29070 0.29429 Eigenvalues --- 0.29964 0.30906 0.33792 0.33944 0.34093 Eigenvalues --- 0.34317 0.34349 0.34583 0.34660 0.37775 Eigenvalues --- 0.38818 0.40901 0.42240 0.44070 0.45807 Eigenvalues --- 0.47587 0.48378 0.49509 0.50616 0.51015 Eigenvalues --- 0.51738 0.52848 0.53600 0.56038 0.58603 Eigenvalues --- 0.60287 0.61066 0.61677 0.62789 0.67600 Eigenvalues --- 0.71476 0.73643 0.75874 0.77031 0.78355 Eigenvalues --- 0.80725 0.86037 0.89388 0.90891 0.94625 Eigenvalues --- 0.96489 0.98770 0.99248 0.99927 1.00499 Eigenvalues --- 1.05578 1.14266 2.11839 5.812121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.457 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.76452 -1.21586 -1.12730 0.27431 0.77732 DIIS coeff's: -0.34901 -0.34534 0.24601 -0.25354 0.18938 DIIS coeff's: 0.54255 -0.57522 -0.12080 0.48483 -0.35123 DIIS coeff's: 0.06928 -0.08399 0.14558 -0.21836 0.14382 DIIS coeff's: 0.00305 Cosine: 0.601 > 0.500 Length: 1.044 GDIIS step was calculated using 21 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.01242167 RMS(Int)= 0.00003663 Iteration 2 RMS(Cart)= 0.00006182 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10024 0.00049 0.00379 0.00053 0.00432 3.10456 R2 3.07806 -0.00021 -0.00084 -0.00029 -0.00113 3.07693 R3 2.96732 0.00008 0.00074 -0.00010 0.00065 2.96797 R4 2.79495 -0.00023 -0.00041 -0.00016 -0.00057 2.79439 R5 3.10991 -0.00080 -0.00200 -0.00103 -0.00303 3.10688 R6 2.99273 0.00022 -0.00067 0.00046 -0.00020 2.99252 R7 2.98843 0.00014 0.00084 -0.00005 0.00079 2.98922 R8 2.81976 -0.00003 0.00031 -0.00010 0.00021 2.81997 R9 3.13554 -0.00032 0.00216 -0.00012 0.00203 3.13757 R10 3.00845 0.00034 -0.00019 0.00022 0.00003 3.00847 R11 2.97683 0.00050 -0.00023 0.00041 0.00019 2.97702 R12 2.80672 -0.00002 0.00003 -0.00014 -0.00011 2.80660 R13 2.74628 -0.00028 -0.00129 -0.00038 -0.00167 2.74461 R14 1.89345 -0.00019 -0.00024 -0.00031 -0.00055 1.89291 R15 1.87949 -0.00037 -0.00122 -0.00026 -0.00148 1.87801 R16 1.83782 -0.00005 -0.00028 0.00008 -0.00020 1.83762 R17 1.90668 0.00023 0.00112 -0.00011 0.00100 1.90768 R18 2.64884 0.00003 0.00012 -0.00005 0.00007 2.64892 R19 1.86665 -0.00016 -0.00091 0.00042 -0.00049 1.86616 R20 2.66359 -0.00010 -0.00009 0.00019 0.00011 2.66369 R21 1.84753 -0.00009 -0.00022 0.00004 -0.00019 1.84734 R22 2.66486 0.00009 0.00059 0.00006 0.00065 2.66551 R23 2.72282 0.00005 0.00011 -0.00001 0.00008 2.72290 R24 2.34149 -0.00024 -0.00023 -0.00004 -0.00027 2.34122 R25 2.56890 -0.00007 -0.00011 -0.00007 -0.00017 2.56873 R26 1.90985 -0.00003 -0.00001 -0.00003 -0.00003 1.90981 R27 1.90535 -0.00003 0.00001 -0.00003 -0.00002 1.90533 R28 2.79944 -0.00004 0.00028 0.00000 0.00028 2.79972 R29 2.69326 0.00001 0.00057 -0.00014 0.00043 2.69369 R30 2.56984 -0.00011 -0.00030 0.00006 -0.00024 2.56960 R31 2.56116 0.00004 -0.00012 0.00007 -0.00005 2.56110 R32 2.50532 -0.00000 0.00008 0.00000 0.00008 2.50540 R33 2.88204 0.00012 0.00042 0.00029 0.00070 2.88274 R34 2.06673 0.00001 0.00000 0.00020 0.00020 2.06693 R35 2.06447 0.00004 0.00003 0.00004 0.00007 2.06454 R36 2.92942 -0.00015 0.00057 -0.00020 0.00038 2.92980 R37 2.07035 -0.00002 -0.00017 0.00005 -0.00011 2.07023 R38 2.89812 -0.00000 -0.00101 0.00007 -0.00094 2.89717 R39 2.06798 0.00001 -0.00003 -0.00004 -0.00007 2.06791 R40 2.91309 -0.00006 -0.00006 0.00019 0.00014 2.91323 R41 2.08243 0.00002 -0.00041 0.00018 -0.00022 2.08221 R42 2.08197 -0.00001 0.00003 -0.00009 -0.00006 2.08191 R43 2.70515 0.00000 -0.00005 0.00002 -0.00003 2.70511 R44 2.57253 -0.00004 0.00009 -0.00006 0.00003 2.57256 R45 2.04572 -0.00004 0.00003 0.00003 0.00005 2.04577 R46 2.04694 0.00001 -0.00001 0.00003 0.00001 2.04695 A1 1.78958 -0.00012 0.00148 -0.00080 0.00070 1.79027 A2 1.81280 -0.00013 -0.00429 0.00073 -0.00356 1.80924 A3 1.93458 0.00009 0.00020 -0.00021 -0.00000 1.93458 A4 1.86684 0.00017 0.00152 -0.00033 0.00118 1.86802 A5 1.94836 0.00000 -0.00074 0.00072 -0.00003 1.94832 A6 2.08465 -0.00003 0.00169 -0.00023 0.00144 2.08610 A7 1.82608 -0.00033 -0.00251 0.00007 -0.00244 1.82364 A8 1.82535 0.00015 0.00084 0.00034 0.00117 1.82652 A9 1.92360 0.00006 0.00219 0.00004 0.00224 1.92584 A10 1.79512 0.00018 0.00218 0.00043 0.00260 1.79772 A11 2.00107 0.00003 -0.00071 -0.00003 -0.00074 2.00033 A12 2.06914 -0.00011 -0.00205 -0.00073 -0.00278 2.06636 A13 1.82177 0.00002 -0.00110 0.00051 -0.00059 1.82118 A14 1.80780 0.00001 0.00026 0.00043 0.00069 1.80849 A15 1.89841 0.00002 -0.00079 -0.00026 -0.00106 1.89735 A16 1.81662 -0.00011 -0.00258 -0.00026 -0.00284 1.81377 A17 1.97602 -0.00001 0.00221 -0.00042 0.00179 1.97781 A18 2.11567 0.00006 0.00151 0.00015 0.00165 2.11732 A19 2.13707 0.00071 0.00228 0.00052 0.00279 2.13987 A20 2.15669 -0.00016 -0.00049 0.00009 -0.00040 2.15629 A21 2.13511 -0.00009 -0.00134 -0.00028 -0.00163 2.13348 A22 1.91300 0.00003 0.00015 -0.00075 -0.00060 1.91240 A23 1.97501 0.00002 0.00051 -0.00021 0.00030 1.97530 A24 1.97286 -0.00017 -0.00052 -0.00070 -0.00122 1.97164 A25 2.01478 0.00016 0.00059 0.00115 0.00174 2.01652 A26 1.83388 0.00019 -0.00066 0.00014 -0.00052 1.83336 A27 1.82905 0.00000 0.00005 -0.00023 -0.00018 1.82886 A28 1.94081 -0.00007 -0.00011 -0.00009 -0.00033 1.94048 A29 2.04096 0.00000 0.00057 0.00011 0.00068 2.04164 A30 2.10560 0.00001 0.00033 0.00025 0.00057 2.10617 A31 2.05898 0.00001 0.00027 0.00026 0.00053 2.05951 A32 2.03362 0.00003 -0.00004 0.00038 0.00034 2.03397 A33 2.13380 -0.00009 -0.00019 -0.00015 -0.00033 2.13347 A34 2.11374 0.00006 0.00021 -0.00019 0.00003 2.11377 A35 2.09757 -0.00005 0.00008 -0.00003 0.00005 2.09762 A36 1.93270 -0.00006 -0.00091 0.00099 0.00008 1.93278 A37 1.91223 0.00004 0.00042 -0.00071 -0.00028 1.91195 A38 1.82573 0.00000 0.00243 -0.00081 0.00162 1.82735 A39 1.93527 -0.00003 -0.00061 0.00013 -0.00048 1.93479 A40 1.94821 0.00007 -0.00083 0.00018 -0.00065 1.94756 A41 1.90650 -0.00002 -0.00034 0.00014 -0.00019 1.90631 A42 1.89772 -0.00004 0.00030 -0.00023 0.00009 1.89781 A43 1.86118 0.00004 0.00032 -0.00003 0.00025 1.86143 A44 1.93334 0.00004 -0.00093 0.00008 -0.00085 1.93249 A45 1.98893 0.00009 -0.00062 0.00072 0.00012 1.98905 A46 1.86817 -0.00000 0.00051 -0.00023 0.00027 1.86844 A47 1.91521 -0.00013 0.00036 -0.00031 0.00006 1.91527 A48 1.92179 0.00008 0.00105 -0.00040 0.00068 1.92247 A49 1.85449 -0.00001 -0.00025 -0.00012 -0.00043 1.85406 A50 1.87374 -0.00005 -0.00092 0.00022 -0.00068 1.87306 A51 1.96266 0.00003 0.00037 0.00053 0.00093 1.96358 A52 1.92366 -0.00005 -0.00140 0.00051 -0.00090 1.92276 A53 1.92431 -0.00001 0.00115 -0.00080 0.00036 1.92467 A54 1.99717 -0.00005 -0.00029 0.00013 -0.00015 1.99702 A55 1.90281 -0.00006 -0.00056 0.00006 -0.00050 1.90231 A56 1.95346 0.00006 -0.00014 0.00008 -0.00007 1.95339 A57 1.77472 0.00002 -0.00009 -0.00041 -0.00053 1.77419 A58 1.89884 0.00000 0.00009 0.00012 0.00022 1.89906 A59 1.92887 0.00003 0.00106 -0.00002 0.00104 1.92992 A60 1.90119 -0.00001 -0.00014 -0.00005 -0.00018 1.90101 A61 1.91517 -0.00006 -0.00068 0.00011 -0.00056 1.91461 A62 1.94193 0.00004 0.00006 0.00005 0.00010 1.94203 A63 1.78891 0.00001 -0.00004 -0.00001 -0.00009 1.78882 A64 1.95941 0.00000 0.00053 -0.00009 0.00045 1.95986 A65 1.95106 0.00001 0.00024 -0.00001 0.00024 1.95131 A66 2.06063 -0.00005 0.00024 -0.00017 0.00007 2.06069 A67 2.15913 0.00008 0.00011 0.00002 0.00013 2.15926 A68 2.06343 -0.00003 -0.00036 0.00015 -0.00020 2.06323 A69 2.03844 -0.00001 -0.00015 0.00011 -0.00004 2.03840 A70 2.09456 -0.00003 -0.00006 -0.00000 -0.00006 2.09450 A71 2.14999 0.00004 0.00020 -0.00010 0.00010 2.15009 A72 2.10586 -0.00001 0.00003 0.00011 0.00014 2.10600 A73 2.02022 -0.00009 -0.00058 -0.00002 -0.00060 2.01962 A74 2.15709 0.00009 0.00056 -0.00010 0.00046 2.15755 A75 2.03523 -0.00001 -0.00018 0.00004 -0.00014 2.03510 A76 2.13626 -0.00000 -0.00013 0.00000 -0.00013 2.13614 A77 2.11158 0.00002 0.00031 -0.00004 0.00027 2.11184 D1 -1.13378 0.00007 0.00057 -0.00029 0.00029 -1.13350 D2 -3.07576 -0.00003 -0.00014 0.00010 -0.00004 -3.07581 D3 0.94767 0.00005 0.00064 0.00001 0.00064 0.94831 D4 -1.08560 0.00032 0.00618 0.00021 0.00639 -1.07921 D5 0.81566 0.00018 0.00257 0.00058 0.00315 0.81881 D6 3.12579 0.00028 0.00543 0.00057 0.00600 3.13180 D7 1.25500 -0.00012 0.00295 -0.00111 0.00183 1.25683 D8 -0.62995 0.00001 0.00245 -0.00040 0.00207 -0.62788 D9 -2.86279 -0.00013 0.00073 -0.00093 -0.00021 -2.86301 D10 -2.65809 0.00006 0.00098 0.00285 0.00384 -2.65425 D11 -0.77687 0.00020 0.00275 0.00347 0.00622 -0.77065 D12 1.46536 0.00020 0.00216 0.00282 0.00498 1.47034 D13 -1.64691 0.00001 -0.00805 0.00269 -0.00535 -1.65226 D14 2.73290 -0.00011 -0.00887 0.00214 -0.00673 2.72616 D15 0.46221 -0.00012 -0.00746 0.00277 -0.00468 0.45752 D16 0.28284 -0.00008 -0.00668 -0.00677 -0.01345 0.26939 D17 2.18677 -0.00033 -0.00835 -0.00643 -0.01479 2.17198 D18 -1.86800 -0.00021 -0.00890 -0.00662 -0.01551 -1.88351 D19 -2.51386 0.00014 -0.00248 -0.00199 -0.00447 -2.51833 D20 1.87240 0.00025 0.00061 -0.00203 -0.00142 1.87099 D21 -0.39975 0.00015 -0.00091 -0.00233 -0.00323 -0.40299 D22 -1.33979 -0.00019 -0.01784 -0.00589 -0.02373 -1.36352 D23 0.55064 -0.00020 -0.01886 -0.00533 -0.02419 0.52646 D24 2.88167 -0.00022 -0.01735 -0.00567 -0.02301 2.85865 D25 -0.61673 0.00000 -0.01946 0.00019 -0.01927 -0.63600 D26 -2.51749 0.00001 -0.01746 -0.00043 -0.01790 -2.53539 D27 1.51678 0.00009 -0.01931 0.00031 -0.01899 1.49779 D28 1.68621 -0.00021 0.00398 -0.00327 0.00071 1.68692 D29 -0.45386 -0.00016 0.00507 -0.00362 0.00144 -0.45242 D30 -2.49579 -0.00016 0.00394 -0.00302 0.00093 -2.49486 D31 0.76432 -0.00016 0.00465 -0.00113 0.00353 0.76785 D32 2.73780 -0.00020 0.00401 -0.00153 0.00248 2.74028 D33 -1.40606 -0.00017 0.00487 -0.00146 0.00341 -1.40265 D34 2.52076 -0.00002 -0.00155 0.00057 -0.00100 2.51976 D35 0.57521 0.00000 -0.00108 0.00055 -0.00051 0.57470 D36 -1.59324 0.00000 -0.00094 0.00045 -0.00049 -1.59373 D37 -2.36489 -0.00009 0.00630 -0.00230 0.00400 -2.36089 D38 -0.21313 0.00002 0.00593 -0.00158 0.00435 -0.20877 D39 1.87004 -0.00009 0.00605 -0.00193 0.00411 1.87415 D40 1.95699 0.00005 -0.00559 0.00133 -0.00426 1.95273 D41 -0.17286 -0.00002 -0.00649 0.00098 -0.00551 -0.17837 D42 -2.23176 0.00001 -0.00724 0.00186 -0.00537 -2.23713 D43 0.17477 -0.00001 -0.00051 -0.00084 -0.00135 0.17342 D44 -2.98730 -0.00004 -0.00092 -0.00052 -0.00145 -2.98874 D45 2.89498 0.00006 0.00257 0.00082 0.00339 2.89837 D46 -0.26709 0.00003 0.00215 0.00114 0.00330 -0.26379 D47 -2.99988 -0.00021 -0.00470 -0.00095 -0.00566 -3.00555 D48 1.21013 -0.00029 -0.00493 -0.00121 -0.00612 1.20401 D49 -0.91057 -0.00018 -0.00536 -0.00111 -0.00647 -0.91704 D50 0.07406 -0.00016 -0.00449 -0.00029 -0.00480 0.06927 D51 -1.99911 -0.00024 -0.00472 -0.00055 -0.00526 -2.00436 D52 2.16338 -0.00013 -0.00515 -0.00045 -0.00560 2.15778 D53 -0.08966 0.00005 0.00131 0.00014 0.00145 -0.08821 D54 3.05429 -0.00022 -0.00039 -0.00007 -0.00046 3.05383 D55 3.11874 0.00001 0.00112 -0.00051 0.00061 3.11935 D56 -0.02049 -0.00025 -0.00058 -0.00072 -0.00130 -0.02180 D57 -3.07930 0.00010 0.00056 -0.00013 0.00043 -3.07887 D58 0.05564 0.00004 0.00197 -0.00145 0.00051 0.05616 D59 -0.00841 0.00014 0.00077 0.00058 0.00135 -0.00706 D60 3.12653 0.00009 0.00218 -0.00074 0.00143 3.12797 D61 -3.10865 -0.00009 -0.00185 0.00014 -0.00171 -3.11037 D62 0.03044 0.00019 -0.00004 0.00036 0.00031 0.03075 D63 3.10744 -0.00005 0.00005 0.00046 0.00051 3.10794 D64 -0.01297 -0.00002 0.00048 0.00013 0.00061 -0.01236 D65 0.90158 -0.00005 0.00946 0.00048 0.00996 0.91155 D66 2.96601 0.00001 0.01008 0.00042 0.01047 2.97648 D67 -1.16237 -0.00001 0.01080 0.00014 0.01094 -1.15143 D68 3.02820 -0.00006 0.00895 0.00036 0.00934 3.03753 D69 -1.19056 0.00000 0.00957 0.00029 0.00985 -1.18071 D70 0.96424 -0.00002 0.01030 0.00001 0.01031 0.97456 D71 -1.12496 -0.00006 0.00752 0.00076 0.00830 -1.11666 D72 0.93946 0.00000 0.00814 0.00069 0.00881 0.94828 D73 3.09427 -0.00002 0.00886 0.00042 0.00928 3.10355 D74 2.55088 -0.00008 -0.00388 0.00132 -0.00257 2.54831 D75 0.50265 0.00000 -0.00301 0.00144 -0.00158 0.50107 D76 -1.53316 -0.00004 -0.00421 0.00162 -0.00259 -1.53575 D77 -1.63843 -0.00005 -0.00366 0.00145 -0.00221 -1.64064 D78 2.59652 0.00003 -0.00279 0.00158 -0.00122 2.59530 D79 0.56071 -0.00001 -0.00398 0.00175 -0.00223 0.55848 D80 0.45599 -0.00008 -0.00316 0.00142 -0.00174 0.45425 D81 -1.59225 -0.00000 -0.00229 0.00154 -0.00075 -1.59300 D82 2.65513 -0.00004 -0.00349 0.00172 -0.00176 2.65337 D83 -1.54659 0.00008 0.00524 -0.00009 0.00515 -1.54144 D84 0.48158 0.00002 0.00438 0.00001 0.00439 0.48597 D85 2.57777 0.00004 0.00490 -0.00005 0.00485 2.58262 D86 2.63294 -0.00003 0.00389 0.00016 0.00405 2.63700 D87 -1.62208 -0.00009 0.00303 0.00026 0.00329 -1.61878 D88 0.47412 -0.00007 0.00355 0.00020 0.00375 0.47787 D89 0.47850 0.00001 0.00459 -0.00030 0.00429 0.48279 D90 2.50666 -0.00005 0.00373 -0.00019 0.00353 2.51020 D91 -1.68033 -0.00003 0.00426 -0.00026 0.00399 -1.67634 D92 -0.67963 0.00003 -0.00073 -0.00082 -0.00155 -0.68118 D93 -2.69770 0.00005 -0.00026 -0.00080 -0.00106 -2.69877 D94 1.48351 0.00004 -0.00098 -0.00068 -0.00166 1.48184 D95 1.43570 -0.00005 -0.00137 -0.00086 -0.00223 1.43347 D96 -0.58238 -0.00002 -0.00090 -0.00085 -0.00174 -0.58411 D97 -2.68435 -0.00003 -0.00162 -0.00073 -0.00234 -2.68669 D98 -2.83366 -0.00002 -0.00088 -0.00094 -0.00182 -2.83549 D99 1.43145 0.00001 -0.00041 -0.00093 -0.00133 1.43012 D100 -0.67053 -0.00001 -0.00113 -0.00081 -0.00193 -0.67246 D101 -3.13550 -0.00006 0.00014 -0.00061 -0.00047 -3.13597 D102 0.02204 -0.00001 -0.00026 -0.00045 -0.00071 0.02133 D103 -0.01575 -0.00009 -0.00031 -0.00027 -0.00057 -0.01632 D104 -3.14139 -0.00004 -0.00071 -0.00010 -0.00081 3.14098 D105 0.02557 0.00003 -0.00033 -0.00010 -0.00043 0.02514 D106 -3.13173 -0.00002 0.00006 -0.00026 -0.00019 -3.13192 D107 -3.10884 0.00009 -0.00185 0.00133 -0.00051 -3.10935 D108 0.01705 0.00004 -0.00145 0.00118 -0.00028 0.01677 Item Value Threshold Converged? Maximum Force 0.000798 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.061661 0.010000 NO RMS Displacement 0.012405 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883212 0.000000 3 P 2.897539 4.033270 0.000000 4 O 1.642862 1.644090 3.289559 0.000000 5 O 1.628241 3.300420 1.660332 2.552442 0.000000 6 O 4.071160 1.583575 5.335536 2.552123 4.766060 7 O 1.570581 4.107798 3.219537 2.526774 2.572118 8 O 3.130505 1.581827 4.902476 2.553600 3.700870 9 O 4.043394 5.425739 1.592016 4.772031 2.569260 10 O 3.742407 3.662108 1.575370 3.552937 2.543672 11 O 8.737211 7.041254 9.239615 7.185028 9.452755 12 O 6.964036 5.684349 6.950538 5.521968 7.445400 13 O 5.413897 4.030024 6.632560 3.925031 6.411234 14 O 1.478725 3.305854 4.142683 2.571850 2.571553 15 O 3.574299 1.492264 3.554065 2.575975 3.281999 16 O 3.086882 4.511017 1.485191 3.353696 2.558230 17 O 9.401758 7.931552 10.616036 7.974636 10.473825 18 N 10.197992 8.793683 12.297739 9.070300 11.537196 19 N 7.415153 5.898712 8.934856 6.011372 8.559144 20 N 9.549726 8.078108 11.272995 8.243525 10.793732 21 C 5.095901 2.659136 5.776822 3.468747 5.599925 22 C 6.809874 5.361279 7.948935 5.334726 7.808481 23 C 5.241783 3.510389 5.871741 3.638039 5.897197 24 C 7.546295 5.710858 8.225605 5.959361 8.290923 25 C 6.682688 4.904833 6.938859 5.100385 7.205389 26 C 8.804941 7.312912 10.289296 7.418515 9.963114 27 C 9.146691 7.698729 11.109859 7.935265 10.446979 28 C 6.897893 5.386028 8.745409 5.598877 8.128813 29 C 7.842054 6.391322 9.895224 6.666698 9.139677 30 H 2.127009 4.339116 2.656087 2.787801 2.571974 31 H 2.559858 2.174212 4.728504 2.503927 3.305219 32 H 4.513193 5.554178 2.165240 5.171983 2.911060 33 H 3.514158 2.767476 2.207285 2.991052 2.614571 34 H 9.162111 7.545237 9.902531 7.642749 10.008516 35 H 7.873281 6.562040 7.918264 6.426021 8.407994 36 H 11.063378 9.686905 13.114026 9.918232 12.410497 37 H 10.139562 8.840452 12.396341 9.123151 11.514123 38 H 5.236334 2.732257 5.386215 3.685113 5.414376 39 H 6.010271 3.434737 6.825543 4.408147 6.567052 40 H 7.157702 6.081461 8.247291 5.792046 8.199134 41 H 4.582288 3.338724 4.971656 3.078838 5.152520 42 H 7.852604 5.704162 8.617633 6.232395 8.569963 43 H 7.110985 5.062641 7.072608 5.516596 7.429117 44 H 5.865302 4.340485 7.757466 4.569261 7.080318 45 H 7.738030 6.360496 9.976870 6.699081 9.060675 6 7 8 9 10 6 O 0.000000 7 O 5.007755 0.000000 8 O 2.477298 4.569175 0.000000 9 O 6.826110 4.272014 6.076140 0.000000 10 O 4.893001 4.426993 4.706434 2.494619 0.000000 11 O 5.718843 8.788168 8.182164 10.771650 8.765063 12 O 4.823770 6.875522 7.104141 8.417799 6.557538 13 O 2.802850 5.584071 5.008161 8.224164 6.477699 14 O 4.431937 2.634833 2.789069 5.046551 4.858811 15 O 2.588971 4.768471 2.640835 4.811396 2.651958 16 O 5.526508 2.693842 5.543337 2.571447 2.668255 17 O 6.463604 9.396215 8.696858 12.201460 10.378360 18 N 7.400487 10.511492 8.739097 13.832164 12.180570 19 N 4.428524 7.602343 6.501098 10.523515 8.744116 20 N 6.585665 9.709708 8.435542 12.855379 11.102033 21 C 1.452386 5.826715 3.836206 7.294277 5.112059 22 C 4.001686 6.889132 6.288112 9.537992 7.734687 23 C 2.450658 5.557053 4.803727 7.445024 5.460162 24 C 4.337910 7.748366 6.800193 9.785722 7.740519 25 C 3.813853 6.890577 6.230315 8.460570 6.380226 26 C 5.820582 8.908555 7.895897 11.880133 10.087373 27 C 6.263507 9.429027 7.816358 12.665107 10.974801 28 C 3.961730 7.251460 5.682283 10.304803 8.602641 29 C 5.021765 8.236783 6.414927 11.426360 9.778723 30 H 5.247556 1.001684 5.070321 3.724898 3.938967 31 H 3.199278 4.007041 0.993800 5.805926 4.839339 32 H 7.011231 5.001259 6.109296 0.972427 2.509407 33 H 3.971815 4.430093 3.883421 3.355636 1.009501 34 H 6.150171 9.170260 8.569845 11.457903 9.513840 35 H 5.580818 7.737585 7.933299 9.376798 7.524680 36 H 8.264423 11.299787 9.699097 14.662750 13.001260 37 H 7.540736 10.505468 8.608314 13.893672 12.330882 38 H 2.090156 6.041884 4.049538 6.821688 4.473326 39 H 2.026884 6.792967 4.319276 8.321525 6.095738 40 H 4.857060 6.995352 7.052109 9.816083 8.177221 41 H 2.757902 4.737694 4.767674 6.540375 4.704555 42 H 4.227069 8.249656 6.652719 10.168737 8.004913 43 H 4.056333 7.472197 6.412146 8.528674 6.281431 44 H 2.983257 6.321153 4.622590 9.300803 7.632655 45 H 5.127460 8.245909 6.116859 11.456271 9.895961 11 12 13 14 15 11 O 0.000000 12 O 2.626927 0.000000 13 O 3.568908 3.051157 0.000000 14 O 9.522544 8.033641 6.040639 0.000000 15 O 7.412263 5.816284 4.902355 4.226240 0.000000 16 O 8.676864 6.282135 6.172167 4.522024 4.319806 17 O 2.684986 4.777724 4.066556 9.882173 8.724937 18 N 6.832186 8.476893 6.193647 10.000066 9.980895 19 N 3.341423 4.447976 2.350982 7.745580 6.876630 20 N 4.674893 6.502451 4.728675 9.687102 9.115965 21 C 4.563326 3.698637 2.432610 5.709945 3.039497 22 C 2.483055 2.990580 1.410525 7.407705 6.152690 23 C 3.606764 2.395566 1.440897 6.067867 3.977821 24 C 1.401747 2.414208 2.376261 8.253223 6.169492 25 C 2.397530 1.409566 2.379382 7.580427 5.102316 26 C 3.392813 5.161303 3.660417 9.126871 8.247831 27 C 5.587278 7.125875 4.862984 9.091102 8.848641 28 C 4.586965 5.367281 2.667864 6.987716 6.539096 29 C 5.604893 6.675528 4.024878 7.720193 7.606042 30 H 8.648407 6.524295 5.694613 3.438605 4.733254 31 H 8.783488 7.595940 5.432659 1.877311 3.239143 32 H 11.170222 8.875104 8.664701 5.360841 4.767033 33 H 8.139172 6.112546 5.779485 4.518315 1.647527 34 H 0.987529 3.427255 3.816104 9.856297 8.065109 35 H 2.004797 0.977571 3.545950 8.905394 6.732337 36 H 7.075331 8.909913 6.845611 10.915294 10.848381 37 H 7.641862 9.110176 6.610988 9.798236 10.092910 38 H 5.068927 3.898283 3.382127 5.964400 2.530497 39 H 4.336989 4.122408 2.744233 6.458115 3.846621 40 H 2.564444 2.973606 2.069626 7.838450 6.871245 41 H 4.324163 2.453778 2.052413 5.607375 3.698659 42 H 2.081399 3.348896 2.854931 8.424223 6.149291 43 H 2.890662 2.080218 3.299154 8.011810 4.980644 44 H 4.915835 5.175385 2.217243 5.947057 5.555316 45 H 6.590866 7.480283 4.654629 7.414676 7.645828 16 17 18 19 20 16 O 0.000000 17 O 10.006906 0.000000 18 N 11.992400 4.574357 0.000000 19 N 8.491158 2.286644 4.057337 0.000000 20 N 10.815717 2.288178 2.286947 2.386490 0.000000 21 C 5.832984 5.773671 7.491291 4.080357 6.311860 22 C 7.410698 2.682517 5.533863 1.481549 3.712055 23 C 5.539154 4.934017 7.372275 3.499414 5.861055 24 C 7.789125 2.965426 6.346172 2.542555 4.414823 25 C 6.526043 4.419035 7.652925 3.697926 5.835779 26 C 9.776464 1.238920 3.542625 1.425440 1.355278 27 C 10.766350 3.475355 1.359314 2.698289 1.325800 28 C 8.448071 3.527692 3.624362 1.359774 2.769040 29 C 9.646990 4.027590 2.417245 2.364407 2.425863 30 H 1.796569 9.505868 11.028696 7.850130 10.044815 31 H 5.333672 9.180426 9.094811 6.960741 8.866138 32 H 3.399619 12.658464 14.188359 10.937009 13.266932 33 H 3.164356 9.678748 11.327760 7.974820 10.306406 34 H 9.299477 1.772632 6.137371 2.989077 3.906206 35 H 7.208688 4.296114 8.353059 4.446398 6.246753 36 H 12.742420 4.629889 1.010630 4.596385 2.438437 37 H 12.151955 5.472389 1.008257 4.664136 3.201883 38 H 5.596558 6.628517 8.526724 5.100908 7.314581 39 H 6.922474 5.365948 6.852450 3.728190 5.745306 40 H 7.523135 2.559286 5.880994 2.084978 3.918769 41 H 4.508943 5.725978 8.222718 4.342811 6.722084 42 H 8.352232 3.212298 5.984658 2.610107 4.252933 43 H 6.831842 5.143369 8.279949 4.499418 6.526928 44 H 7.540177 4.359042 4.559306 2.073265 3.848729 45 H 9.838002 5.110725 2.704399 3.350874 3.404613 21 22 23 24 25 21 C 0.000000 22 C 3.363865 0.000000 23 C 1.525480 2.352546 0.000000 24 C 3.234167 1.550383 2.397804 0.000000 25 C 2.543211 2.397050 1.533118 1.541614 0.000000 26 C 5.359413 2.472646 4.720167 3.144810 4.566085 27 C 6.260667 4.175539 6.045605 5.033726 6.316247 28 C 4.040929 2.488640 3.848618 3.570095 4.469970 29 C 5.238600 3.736477 5.192288 4.729756 5.764421 30 H 5.855433 6.968434 5.479871 7.689565 6.686619 31 H 4.590624 6.755794 5.356467 7.421779 6.845163 32 H 7.484322 9.985328 7.809169 10.146937 8.810215 33 H 4.227581 7.043021 4.756273 7.036395 5.746780 34 H 5.135255 2.500178 4.186866 1.912770 3.202902 35 H 4.413220 3.079049 3.142322 2.333179 1.909412 36 H 8.254997 6.032085 8.031106 6.778998 8.170158 37 H 7.813053 6.133625 7.804206 7.034091 8.247267 38 H 1.093770 4.268549 2.170588 3.869878 2.865013 39 H 1.092506 3.306904 2.178758 3.002670 2.771574 40 H 4.260216 1.095520 3.009046 2.179677 2.897013 41 H 2.162300 3.114689 1.094291 3.294969 2.170410 42 H 3.131201 2.172393 2.825128 1.101857 2.187382 43 H 2.626733 3.356772 2.201266 2.202698 1.101701 44 H 3.314794 2.635264 3.289361 3.704816 4.238228 45 H 5.600750 4.618289 5.762060 5.615795 6.514164 26 27 28 29 30 26 C 0.000000 27 C 2.324088 0.000000 28 C 2.425660 2.376483 0.000000 29 C 2.791033 1.431485 1.361340 0.000000 30 H 9.136915 9.880056 7.653188 8.736953 0.000000 31 H 8.357816 8.206441 6.101874 6.789383 4.636951 32 H 12.310516 13.039110 10.673421 11.772054 4.545170 33 H 9.331128 10.140253 7.780103 8.930801 4.105171 34 H 2.673681 4.947720 4.316961 5.176139 9.107208 35 H 4.893542 7.029990 5.543599 6.775870 7.403974 36 H 3.791488 2.028666 4.401261 3.312725 11.786543 37 H 4.372107 2.064635 3.968408 2.630386 11.099843 38 H 6.323005 7.305663 5.124282 6.304687 5.940938 39 H 4.894193 5.675511 3.662941 4.734405 6.888073 40 H 2.655323 4.559431 3.185264 4.314745 7.022305 41 H 5.565446 6.896026 4.648423 5.995782 4.535749 42 H 3.175292 4.743958 3.411381 4.427030 8.261146 43 H 5.311349 6.983219 5.188076 6.425171 7.219263 44 H 3.377229 3.395073 1.082576 2.158038 6.747291 45 H 3.874007 2.209929 2.132022 1.083202 8.843620 31 32 33 34 35 31 H 0.000000 32 H 5.904516 0.000000 33 H 4.164347 3.335117 0.000000 34 H 9.134592 11.885037 8.866627 0.000000 35 H 8.441516 9.841282 7.076770 2.788753 0.000000 36 H 10.055637 15.043950 12.163057 6.286552 8.683785 37 H 8.902099 14.232386 11.471811 6.998409 9.068554 38 H 4.843860 6.921301 3.593744 5.774499 4.672926 39 H 5.151571 8.461743 5.173656 4.824003 4.653394 40 H 7.418224 10.348568 7.584398 2.432934 2.897327 41 H 5.184099 6.979429 4.134558 4.938224 3.364168 42 H 7.368786 10.442601 7.209983 2.431173 3.314481 43 H 7.125499 8.773541 5.627596 3.792222 2.496040 44 H 5.034289 9.650390 6.804720 4.844622 5.539015 45 H 6.433405 11.762117 9.030951 6.218851 7.670634 36 37 38 39 40 36 H 0.000000 37 H 1.730534 0.000000 38 H 9.281060 8.854531 0.000000 39 H 7.605848 7.204424 1.782356 0.000000 40 H 6.257426 6.521238 5.097396 4.339856 0.000000 41 H 8.885049 8.612685 2.484868 3.079647 3.495182 42 H 6.462020 6.652991 3.767332 2.540317 3.037957 43 H 8.806879 8.873493 2.580245 2.734179 3.946934 44 H 5.399093 4.755117 4.401797 3.118044 3.418780 45 H 3.699764 2.501521 6.642336 5.117429 5.237645 41 42 43 44 45 41 H 0.000000 42 H 3.867975 0.000000 43 H 2.782662 2.434319 0.000000 44 H 3.990112 3.590610 4.925534 0.000000 45 H 6.508329 5.252093 7.125056 2.518792 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.303997 -1.501697 -0.931697 2 15 0 1.651057 -0.811894 1.327700 3 15 0 4.930150 0.826142 -0.355052 4 8 0 2.023812 -0.712443 -0.270485 5 8 0 4.574260 -0.788580 -0.204329 6 8 0 0.085787 -0.578671 1.384657 7 8 0 3.302379 -1.023242 -2.427625 8 8 0 1.794959 -2.347879 1.677296 9 8 0 6.521226 0.880387 -0.362357 10 8 0 4.536923 1.425187 1.047912 11 8 0 -3.987102 3.210077 0.057201 12 8 0 -1.453912 3.568392 -0.538871 13 8 0 -1.694570 0.527385 -0.476241 14 8 0 3.243898 -2.947883 -0.629103 15 8 0 2.454880 0.172281 2.110081 16 8 0 4.318796 1.333642 -1.609836 17 8 0 -5.661149 1.329574 -0.875766 18 7 0 -6.739964 -3.041714 -0.067841 19 7 0 -3.956071 -0.104807 -0.361957 20 7 0 -6.214877 -0.860411 -0.510927 21 6 0 -0.494129 0.730155 1.629803 22 6 0 -3.013285 1.016890 -0.580904 23 6 0 -0.874023 1.407256 0.316675 24 6 0 -3.145634 2.162193 0.455654 25 6 0 -1.696655 2.683134 0.530835 26 6 0 -5.335070 0.166635 -0.599782 27 6 0 -5.793548 -2.071983 -0.175782 28 6 0 -3.533007 -1.353537 -0.029280 29 6 0 -4.421257 -2.377859 0.093298 30 1 0 3.604198 -0.069294 -2.475156 31 1 0 2.291726 -2.861363 0.986502 32 1 0 6.908004 0.791121 0.525365 33 1 0 3.720994 1.018576 1.481525 34 1 0 -4.780030 2.768304 -0.331792 35 1 0 -2.310734 4.012565 -0.694470 36 1 0 -7.668129 -2.815183 -0.397334 37 1 0 -6.477347 -4.014195 -0.024296 38 1 0 0.213667 1.344177 2.194014 39 1 0 -1.372298 0.532708 2.248998 40 1 0 -3.203967 1.405035 -1.587457 41 1 0 0.024525 1.628942 -0.267226 42 1 0 -3.453315 1.732485 1.422491 43 1 0 -1.483149 3.160154 1.500687 44 1 0 -2.466337 -1.464205 0.118830 45 1 0 -4.091309 -3.372692 0.366736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647200 0.0649978 0.0581551 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3810.7219689356 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31408486 A.U. after 10 cycles Convg = 0.6473D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000634197 RMS 0.000132854 Step number 78 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 7.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00281 0.00416 0.00461 0.00537 Eigenvalues --- 0.00756 0.00952 0.01033 0.01198 0.01336 Eigenvalues --- 0.02059 0.02118 0.02395 0.02550 0.02608 Eigenvalues --- 0.02648 0.02853 0.02913 0.03130 0.03255 Eigenvalues --- 0.03530 0.03763 0.04096 0.04394 0.04470 Eigenvalues --- 0.04783 0.05240 0.05555 0.05786 0.05895 Eigenvalues --- 0.06033 0.06198 0.06333 0.06758 0.07164 Eigenvalues --- 0.07488 0.07847 0.09029 0.09322 0.11793 Eigenvalues --- 0.12103 0.12235 0.12909 0.14166 0.14628 Eigenvalues --- 0.15087 0.15336 0.15682 0.15809 0.15997 Eigenvalues --- 0.16000 0.16035 0.16108 0.16184 0.16637 Eigenvalues --- 0.16843 0.16924 0.17367 0.17889 0.18350 Eigenvalues --- 0.18892 0.19060 0.19360 0.20150 0.20801 Eigenvalues --- 0.20995 0.22484 0.22604 0.23065 0.23456 Eigenvalues --- 0.24047 0.24742 0.24998 0.25176 0.25737 Eigenvalues --- 0.26108 0.26666 0.27406 0.29399 0.29442 Eigenvalues --- 0.30005 0.30893 0.33793 0.33921 0.34097 Eigenvalues --- 0.34327 0.34349 0.34580 0.34625 0.37744 Eigenvalues --- 0.38836 0.40896 0.42128 0.44063 0.45707 Eigenvalues --- 0.47732 0.48356 0.49509 0.50554 0.51412 Eigenvalues --- 0.52017 0.52928 0.53790 0.56033 0.58539 Eigenvalues --- 0.60307 0.61066 0.61731 0.62905 0.67600 Eigenvalues --- 0.71476 0.73130 0.76033 0.77004 0.78334 Eigenvalues --- 0.80834 0.86726 0.89641 0.91443 0.94729 Eigenvalues --- 0.96512 0.99023 0.99717 0.99937 1.00805 Eigenvalues --- 1.08159 1.14563 2.12339 5.814261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.50347 -1.04570 1.23139 -0.90043 0.21126 Cosine: 0.975 > 0.500 Length: 0.985 GDIIS step was calculated using 5 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.04408966 RMS(Int)= 0.00027774 Iteration 2 RMS(Cart)= 0.00135464 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10456 -0.00039 0.00043 0.00014 0.00057 3.10513 R2 3.07693 -0.00010 -0.00026 -0.00011 -0.00036 3.07657 R3 2.96797 -0.00006 -0.00005 0.00024 0.00019 2.96816 R4 2.79439 -0.00011 0.00010 -0.00023 -0.00013 2.79425 R5 3.10688 -0.00053 0.00106 -0.00123 -0.00016 3.10672 R6 2.99252 0.00056 -0.00036 0.00085 0.00049 2.99301 R7 2.98922 0.00002 -0.00051 -0.00005 -0.00055 2.98867 R8 2.81997 -0.00009 -0.00005 -0.00006 -0.00011 2.81986 R9 3.13757 -0.00063 0.00036 0.00005 0.00041 3.13798 R10 3.00847 0.00030 -0.00035 0.00072 0.00037 3.00885 R11 2.97702 0.00030 -0.00007 0.00041 0.00033 2.97735 R12 2.80660 -0.00000 -0.00005 -0.00003 -0.00008 2.80653 R13 2.74461 0.00018 -0.00049 -0.00024 -0.00073 2.74388 R14 1.89291 -0.00011 -0.00021 -0.00019 -0.00040 1.89251 R15 1.87801 0.00000 0.00003 -0.00014 -0.00011 1.87790 R16 1.83762 0.00005 -0.00006 0.00008 0.00002 1.83764 R17 1.90768 0.00003 -0.00028 0.00075 0.00047 1.90815 R18 2.64892 -0.00001 -0.00002 -0.00005 -0.00007 2.64885 R19 1.86616 0.00004 -0.00029 0.00031 0.00002 1.86618 R20 2.66369 -0.00009 -0.00007 0.00012 0.00005 2.66374 R21 1.84734 0.00000 -0.00013 0.00017 0.00004 1.84738 R22 2.66551 -0.00007 0.00012 0.00004 0.00017 2.66567 R23 2.72290 0.00003 -0.00023 0.00036 0.00012 2.72302 R24 2.34122 -0.00014 -0.00031 0.00028 -0.00003 2.34119 R25 2.56873 -0.00007 0.00000 -0.00008 -0.00008 2.56865 R26 1.90981 -0.00004 -0.00003 0.00001 -0.00003 1.90979 R27 1.90533 -0.00005 -0.00002 -0.00001 -0.00003 1.90530 R28 2.79972 0.00003 0.00037 -0.00030 0.00007 2.79979 R29 2.69369 -0.00003 0.00032 -0.00033 -0.00002 2.69367 R30 2.56960 0.00001 -0.00007 0.00006 -0.00001 2.56959 R31 2.56110 0.00005 0.00005 -0.00003 0.00002 2.56112 R32 2.50540 -0.00004 -0.00002 0.00001 -0.00001 2.50539 R33 2.88274 -0.00008 0.00050 -0.00020 0.00029 2.88303 R34 2.06693 -0.00006 0.00008 0.00005 0.00012 2.06705 R35 2.06454 0.00003 -0.00011 -0.00008 -0.00019 2.06435 R36 2.92980 -0.00003 0.00046 -0.00047 -0.00002 2.92978 R37 2.07023 0.00002 -0.00002 -0.00000 -0.00002 2.07021 R38 2.89717 0.00009 -0.00038 0.00019 -0.00020 2.89698 R39 2.06791 0.00004 0.00002 0.00003 0.00005 2.06796 R40 2.91323 -0.00007 0.00019 -0.00016 0.00003 2.91326 R41 2.08221 0.00007 -0.00010 0.00008 -0.00002 2.08219 R42 2.08191 -0.00001 -0.00005 0.00008 0.00003 2.08194 R43 2.70511 -0.00002 -0.00008 0.00011 0.00003 2.70514 R44 2.57256 -0.00005 -0.00001 -0.00008 -0.00009 2.57247 R45 2.04577 -0.00006 -0.00002 -0.00000 -0.00002 2.04575 R46 2.04695 0.00000 -0.00002 0.00002 -0.00000 2.04695 A1 1.79027 0.00013 0.00068 -0.00127 -0.00060 1.78968 A2 1.80924 0.00012 -0.00036 0.00035 -0.00001 1.80923 A3 1.93458 -0.00015 0.00008 -0.00049 -0.00041 1.93417 A4 1.86802 -0.00012 -0.00010 0.00083 0.00073 1.86876 A5 1.94832 0.00017 -0.00062 0.00129 0.00068 1.94900 A6 2.08610 -0.00011 0.00039 -0.00086 -0.00047 2.08562 A7 1.82364 0.00007 0.00201 -0.00084 0.00117 1.82481 A8 1.82652 -0.00003 -0.00044 0.00159 0.00114 1.82766 A9 1.92584 -0.00007 -0.00053 0.00017 -0.00037 1.92547 A10 1.79772 -0.00005 -0.00109 0.00078 -0.00031 1.79740 A11 2.00033 0.00003 -0.00043 -0.00054 -0.00097 1.99936 A12 2.06636 0.00006 0.00068 -0.00098 -0.00030 2.06606 A13 1.82118 0.00006 0.00023 -0.00050 -0.00027 1.82091 A14 1.80849 0.00004 0.00001 0.00004 0.00005 1.80854 A15 1.89735 -0.00011 -0.00070 0.00064 -0.00006 1.89729 A16 1.81377 -0.00006 -0.00145 0.00069 -0.00076 1.81301 A17 1.97781 -0.00003 0.00056 0.00008 0.00064 1.97845 A18 2.11732 0.00010 0.00121 -0.00094 0.00027 2.11759 A19 2.13987 0.00054 0.00118 0.00173 0.00291 2.14278 A20 2.15629 -0.00015 0.00083 -0.00220 -0.00138 2.15491 A21 2.13348 0.00042 0.00058 -0.00224 -0.00166 2.13182 A22 1.91240 0.00006 0.00021 -0.00033 -0.00012 1.91229 A23 1.97530 0.00008 -0.00036 0.00204 0.00169 1.97699 A24 1.97164 -0.00015 -0.00017 -0.00047 -0.00063 1.97100 A25 2.01652 0.00017 0.00024 0.00019 0.00043 2.01695 A26 1.83336 0.00018 -0.00083 0.00072 -0.00011 1.83324 A27 1.82886 0.00003 -0.00020 0.00020 -0.00000 1.82886 A28 1.94048 0.00000 0.00028 -0.00053 -0.00029 1.94019 A29 2.04164 -0.00001 -0.00004 0.00028 0.00025 2.04188 A30 2.10617 0.00001 -0.00002 0.00017 0.00016 2.10633 A31 2.05951 0.00002 0.00001 0.00018 0.00020 2.05970 A32 2.03397 0.00017 0.00034 -0.00016 0.00019 2.03416 A33 2.13347 -0.00014 -0.00037 0.00017 -0.00020 2.13327 A34 2.11377 -0.00002 -0.00008 0.00014 0.00006 2.11383 A35 2.09762 -0.00002 0.00009 -0.00015 -0.00005 2.09757 A36 1.93278 -0.00013 0.00173 0.00064 0.00237 1.93515 A37 1.91195 0.00015 -0.00041 0.00019 -0.00022 1.91173 A38 1.82735 -0.00011 -0.00195 0.00042 -0.00153 1.82582 A39 1.93479 -0.00003 0.00029 -0.00059 -0.00029 1.93450 A40 1.94756 0.00015 0.00026 -0.00059 -0.00033 1.94723 A41 1.90631 -0.00003 -0.00006 -0.00001 -0.00006 1.90625 A42 1.89781 -0.00012 0.00060 -0.00080 -0.00019 1.89762 A43 1.86143 0.00001 0.00048 -0.00051 -0.00005 1.86138 A44 1.93249 0.00006 -0.00077 0.00047 -0.00030 1.93219 A45 1.98905 0.00021 -0.00026 0.00057 0.00031 1.98937 A46 1.86844 -0.00003 -0.00003 0.00009 0.00005 1.86849 A47 1.91527 -0.00012 -0.00005 0.00020 0.00016 1.91542 A48 1.92247 0.00002 0.00054 -0.00061 -0.00006 1.92240 A49 1.85406 -0.00001 -0.00058 0.00071 0.00011 1.85417 A50 1.87306 -0.00002 -0.00041 0.00018 -0.00022 1.87284 A51 1.96358 0.00004 0.00030 -0.00013 0.00018 1.96376 A52 1.92276 -0.00002 0.00013 -0.00003 0.00010 1.92286 A53 1.92467 -0.00001 -0.00003 -0.00010 -0.00013 1.92455 A54 1.99702 -0.00000 -0.00037 0.00049 0.00013 1.99714 A55 1.90231 -0.00006 -0.00007 -0.00014 -0.00021 1.90210 A56 1.95339 0.00006 -0.00019 0.00013 -0.00007 1.95333 A57 1.77419 0.00006 0.00018 -0.00042 -0.00025 1.77394 A58 1.89906 -0.00001 0.00014 0.00005 0.00018 1.89924 A59 1.92992 -0.00004 0.00039 -0.00018 0.00021 1.93013 A60 1.90101 0.00000 -0.00016 0.00029 0.00013 1.90114 A61 1.91461 -0.00002 0.00024 -0.00076 -0.00052 1.91409 A62 1.94203 0.00001 0.00003 0.00010 0.00012 1.94215 A63 1.78882 -0.00004 -0.00017 0.00005 -0.00013 1.78869 A64 1.95986 0.00002 -0.00003 0.00032 0.00030 1.96015 A65 1.95131 0.00003 0.00008 -0.00002 0.00006 1.95137 A66 2.06069 0.00003 0.00020 -0.00007 0.00013 2.06082 A67 2.15926 -0.00004 -0.00008 0.00001 -0.00007 2.15918 A68 2.06323 0.00001 -0.00011 0.00006 -0.00005 2.06318 A69 2.03840 -0.00001 -0.00000 -0.00001 -0.00001 2.03839 A70 2.09450 -0.00001 -0.00004 -0.00003 -0.00007 2.09443 A71 2.15009 0.00001 0.00003 0.00004 0.00008 2.15017 A72 2.10600 0.00002 0.00015 -0.00014 0.00000 2.10600 A73 2.01962 -0.00003 -0.00022 -0.00006 -0.00027 2.01935 A74 2.15755 0.00001 0.00007 0.00020 0.00027 2.15782 A75 2.03510 0.00000 -0.00006 -0.00000 -0.00006 2.03503 A76 2.13614 0.00001 0.00005 -0.00010 -0.00005 2.13609 A77 2.11184 -0.00001 0.00001 0.00010 0.00011 2.11195 D1 -1.13350 -0.00006 0.00114 -0.00129 -0.00015 -1.13364 D2 -3.07581 -0.00001 0.00112 -0.00186 -0.00073 -3.07654 D3 0.94831 0.00013 0.00084 -0.00072 0.00012 0.94843 D4 -1.07921 0.00020 0.00064 0.00127 0.00192 -1.07730 D5 0.81881 0.00034 0.00049 0.00143 0.00192 0.82073 D6 3.13180 0.00022 0.00045 0.00197 0.00242 3.13422 D7 1.25683 -0.00003 0.00134 -0.00534 -0.00400 1.25283 D8 -0.62788 -0.00018 0.00077 -0.00437 -0.00360 -0.63148 D9 -2.86301 -0.00020 0.00141 -0.00629 -0.00487 -2.86788 D10 -2.65425 0.00029 0.00841 0.00291 0.01131 -2.64294 D11 -0.77065 0.00024 0.00777 0.00402 0.01180 -0.75886 D12 1.47034 0.00025 0.00798 0.00399 0.01196 1.48231 D13 -1.65226 -0.00006 0.02695 0.01056 0.03752 -1.61475 D14 2.72616 -0.00003 0.02716 0.00885 0.03600 2.76217 D15 0.45752 -0.00009 0.02743 0.00988 0.03731 0.49483 D16 0.26939 -0.00021 -0.01188 -0.00996 -0.02184 0.24755 D17 2.17198 -0.00017 -0.01023 -0.01007 -0.02030 2.15168 D18 -1.88351 -0.00013 -0.01126 -0.01082 -0.02208 -1.90559 D19 -2.51833 0.00036 -0.00039 0.00062 0.00023 -2.51810 D20 1.87099 0.00039 0.00110 0.00002 0.00112 1.87211 D21 -0.40299 0.00031 0.00004 0.00076 0.00080 -0.40219 D22 -1.36352 -0.00018 -0.00835 0.00099 -0.00736 -1.37089 D23 0.52646 -0.00014 -0.00877 0.00110 -0.00767 0.51879 D24 2.85865 -0.00007 -0.00794 0.00049 -0.00745 2.85120 D25 -0.63600 0.00023 -0.01101 0.00016 -0.01085 -0.64685 D26 -2.53539 0.00017 -0.01077 0.00045 -0.01031 -2.54571 D27 1.49779 0.00018 -0.01113 0.00043 -0.01070 1.48709 D28 1.68692 -0.00019 -0.03360 -0.02143 -0.05503 1.63189 D29 -0.45242 -0.00017 -0.03484 -0.02124 -0.05608 -0.50850 D30 -2.49486 -0.00015 -0.03354 -0.02155 -0.05509 -2.54995 D31 0.76785 -0.00013 0.00390 -0.00363 0.00028 0.76813 D32 2.74028 -0.00011 0.00386 -0.00395 -0.00009 2.74018 D33 -1.40265 -0.00016 0.00417 -0.00419 -0.00002 -1.40266 D34 2.51976 -0.00001 -0.00060 0.00135 0.00074 2.52051 D35 0.57470 0.00005 -0.00044 0.00152 0.00109 0.57579 D36 -1.59373 0.00002 -0.00073 0.00202 0.00129 -1.59244 D37 -2.36089 -0.00014 0.00756 -0.00879 -0.00123 -2.36212 D38 -0.20877 0.00004 0.00788 -0.00888 -0.00099 -0.20976 D39 1.87415 -0.00007 0.00768 -0.00868 -0.00100 1.87314 D40 1.95273 0.00004 -0.00763 0.00830 0.00068 1.95341 D41 -0.17837 -0.00001 -0.00794 0.00837 0.00043 -0.17794 D42 -2.23713 0.00001 -0.00741 0.00803 0.00063 -2.23650 D43 0.17342 -0.00002 0.00025 -0.00085 -0.00060 0.17282 D44 -2.98874 -0.00003 -0.00014 -0.00045 -0.00059 -2.98934 D45 2.89837 0.00003 0.00015 0.00087 0.00102 2.89939 D46 -0.26379 0.00002 -0.00024 0.00126 0.00102 -0.26277 D47 -3.00555 -0.00009 -0.00476 0.00328 -0.00149 -3.00704 D48 1.20401 -0.00015 -0.00562 0.00412 -0.00149 1.20252 D49 -0.91704 -0.00011 -0.00537 0.00344 -0.00192 -0.91896 D50 0.06927 -0.00009 -0.00660 0.00584 -0.00077 0.06850 D51 -2.00436 -0.00015 -0.00746 0.00668 -0.00077 -2.00514 D52 2.15778 -0.00011 -0.00721 0.00600 -0.00120 2.15657 D53 -0.08821 0.00003 0.00111 -0.00144 -0.00033 -0.08854 D54 3.05383 -0.00017 -0.00049 -0.00061 -0.00109 3.05273 D55 3.11935 0.00003 0.00294 -0.00397 -0.00103 3.11832 D56 -0.02180 -0.00017 0.00134 -0.00314 -0.00179 -0.02359 D57 -3.07887 0.00007 0.00090 -0.00030 0.00061 -3.07827 D58 0.05616 0.00003 0.00146 -0.00069 0.00077 0.05693 D59 -0.00706 0.00008 -0.00101 0.00237 0.00136 -0.00570 D60 3.12797 0.00004 -0.00045 0.00198 0.00153 3.12950 D61 -3.11037 -0.00007 -0.00248 0.00251 0.00002 -3.11034 D62 0.03075 0.00014 -0.00079 0.00162 0.00083 0.03159 D63 3.10794 -0.00004 -0.00047 0.00098 0.00052 3.10846 D64 -0.01236 -0.00003 -0.00007 0.00058 0.00051 -0.01185 D65 0.91155 -0.00015 0.00020 -0.00104 -0.00083 0.91072 D66 2.97648 -0.00012 0.00002 -0.00063 -0.00062 2.97587 D67 -1.15143 -0.00011 0.00029 -0.00087 -0.00058 -1.15201 D68 3.03753 -0.00007 0.00106 -0.00076 0.00031 3.03784 D69 -1.18071 -0.00004 0.00088 -0.00035 0.00052 -1.18020 D70 0.97456 -0.00004 0.00115 -0.00059 0.00055 0.97511 D71 -1.11666 -0.00003 0.00138 -0.00159 -0.00021 -1.11687 D72 0.94828 0.00000 0.00119 -0.00119 0.00000 0.94828 D73 3.10355 0.00001 0.00146 -0.00143 0.00004 3.10359 D74 2.54831 -0.00006 -0.00478 0.00554 0.00076 2.54907 D75 0.50107 -0.00002 -0.00463 0.00573 0.00110 0.50217 D76 -1.53575 0.00001 -0.00521 0.00612 0.00091 -1.53484 D77 -1.64064 -0.00008 -0.00386 0.00453 0.00067 -1.63997 D78 2.59530 -0.00004 -0.00371 0.00473 0.00102 2.59632 D79 0.55848 -0.00002 -0.00429 0.00511 0.00083 0.55930 D80 0.45425 -0.00006 -0.00411 0.00517 0.00107 0.45532 D81 -1.59300 -0.00002 -0.00396 0.00537 0.00141 -1.59159 D82 2.65337 0.00000 -0.00453 0.00575 0.00122 2.65459 D83 -1.54144 0.00002 0.00451 -0.00361 0.00090 -1.54053 D84 0.48597 -0.00002 0.00464 -0.00433 0.00031 0.48628 D85 2.58262 -0.00000 0.00462 -0.00416 0.00046 2.58307 D86 2.63700 -0.00002 0.00406 -0.00325 0.00081 2.63780 D87 -1.61878 -0.00006 0.00418 -0.00397 0.00021 -1.61857 D88 0.47787 -0.00004 0.00416 -0.00380 0.00036 0.47822 D89 0.48279 -0.00001 0.00370 -0.00305 0.00065 0.48344 D90 2.51020 -0.00005 0.00382 -0.00377 0.00005 2.51025 D91 -1.67634 -0.00004 0.00380 -0.00360 0.00020 -1.67614 D92 -0.68118 0.00000 0.00009 -0.00094 -0.00085 -0.68203 D93 -2.69877 0.00003 0.00025 -0.00098 -0.00072 -2.69948 D94 1.48184 0.00002 0.00035 -0.00137 -0.00102 1.48082 D95 1.43347 0.00000 -0.00028 -0.00065 -0.00093 1.43254 D96 -0.58411 0.00003 -0.00011 -0.00069 -0.00080 -0.58491 D97 -2.68669 0.00002 -0.00002 -0.00109 -0.00110 -2.68779 D98 -2.83549 -0.00000 0.00012 -0.00089 -0.00077 -2.83625 D99 1.43012 0.00002 0.00029 -0.00092 -0.00063 1.42948 D100 -0.67246 0.00001 0.00039 -0.00132 -0.00094 -0.67340 D101 -3.13597 -0.00005 0.00083 -0.00179 -0.00096 -3.13693 D102 0.02133 -0.00001 0.00078 -0.00184 -0.00106 0.02027 D103 -0.01632 -0.00006 0.00042 -0.00137 -0.00095 -0.01727 D104 3.14098 -0.00002 0.00037 -0.00142 -0.00105 3.13992 D105 0.02514 0.00003 0.00014 -0.00016 -0.00002 0.02512 D106 -3.13192 -0.00000 0.00019 -0.00011 0.00008 -3.13185 D107 -3.10935 0.00007 -0.00046 0.00026 -0.00020 -3.10955 D108 0.01677 0.00004 -0.00041 0.00031 -0.00010 0.01667 Item Value Threshold Converged? Maximum Force 0.000634 0.002500 YES RMS Force 0.000133 0.001667 YES Maximum Displacement 0.188596 0.010000 NO RMS Displacement 0.044603 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885694 0.000000 3 P 2.896488 4.031440 0.000000 4 O 1.643166 1.644003 3.286304 0.000000 5 O 1.628048 3.302817 1.660548 2.551918 0.000000 6 O 4.070950 1.583833 5.339509 2.553409 4.769501 7 O 1.570683 4.109049 3.219772 2.527088 2.572741 8 O 3.130053 1.581534 4.891968 2.554424 3.693272 9 O 4.042661 5.425730 1.592213 4.769538 2.569318 10 O 3.742319 3.660233 1.575547 3.551197 2.544032 11 O 8.644599 7.019623 9.165842 7.109784 9.382627 12 O 6.870589 5.651244 6.863718 5.445779 7.363697 13 O 5.315715 3.993797 6.555346 3.842638 6.329650 14 O 1.478654 3.308880 4.142561 2.571687 2.571923 15 O 3.583011 1.492205 3.557377 2.575527 3.294559 16 O 3.084880 4.505874 1.485151 3.348213 2.558322 17 O 9.291743 7.907528 10.529413 7.891680 10.387541 18 N 10.115300 8.785753 12.239709 9.013044 11.476981 19 N 7.317921 5.876647 8.862639 5.936543 8.484340 20 N 9.450752 8.061700 11.199881 8.171484 10.718960 21 C 5.077542 2.657816 5.771133 3.447544 5.595305 22 C 6.706005 5.331148 7.866847 5.251633 7.724820 23 C 5.172522 3.481378 5.815709 3.574292 5.840719 24 C 7.464774 5.691741 8.163915 5.890353 8.231487 25 C 6.611602 4.883090 6.881591 5.037562 7.151306 26 C 8.701552 7.291923 10.211006 7.340945 9.883581 27 C 9.059236 7.686959 11.047766 7.872970 10.382307 28 C 6.815030 5.369668 8.687310 5.536822 8.066562 29 C 7.765322 6.381034 9.842550 6.612136 9.083375 30 H 2.126866 4.338203 2.657656 2.785841 2.573971 31 H 2.560705 2.175025 4.724883 2.503590 3.303494 32 H 4.515750 5.556217 2.165009 5.171448 2.914221 33 H 3.516134 2.765680 2.207913 2.988996 2.619014 34 H 9.060539 7.522187 9.821686 7.562704 9.930358 35 H 7.774049 6.530635 7.828262 6.346870 8.323312 36 H 10.973166 9.676989 13.048907 9.855872 12.343508 37 H 10.063882 8.834544 12.343584 9.072454 11.458643 38 H 5.243945 2.742972 5.406182 3.685426 5.436314 39 H 5.996466 3.446058 6.828396 4.390178 6.573049 40 H 7.031532 6.042249 8.141037 5.696001 8.091158 41 H 4.501973 3.296174 4.896190 3.006269 5.076523 42 H 7.790994 5.696993 8.578258 6.177636 8.533442 43 H 7.065223 5.053680 7.042053 5.472579 7.402714 44 H 5.791618 4.323123 7.706714 4.513284 7.024226 45 H 7.675836 6.355604 9.935780 6.657088 9.015920 6 7 8 9 10 6 O 0.000000 7 O 5.007437 0.000000 8 O 2.476963 4.570692 0.000000 9 O 6.830969 4.271553 6.065824 0.000000 10 O 4.900746 4.428610 4.692971 2.494174 0.000000 11 O 5.719424 8.654944 8.174147 10.699640 8.735773 12 O 4.825669 6.752371 7.078315 8.330459 6.508778 13 O 2.805007 5.464338 4.980190 8.146338 6.432766 14 O 4.427068 2.634498 2.791029 5.047737 4.858512 15 O 2.588337 4.772899 2.640293 4.819076 2.653113 16 O 5.526933 2.693646 5.534348 2.572123 2.668578 17 O 6.464680 9.241400 8.687270 12.112660 10.339291 18 N 7.402327 10.392527 8.747831 13.772836 12.160655 19 N 4.430476 7.470779 6.491791 10.450474 8.711028 20 N 6.587249 9.569723 8.434791 12.780514 11.072291 21 C 1.451998 5.797069 3.841827 7.293477 5.122444 22 C 4.003495 6.751770 6.268952 9.455068 7.692350 23 C 2.452472 5.471964 4.783636 7.391582 5.430181 24 C 4.338407 7.632387 6.794613 9.727399 7.717905 25 C 3.814886 6.792731 6.218912 8.407056 6.356588 26 C 5.821975 8.764207 7.889419 11.800279 10.053068 27 C 6.265328 9.305793 7.820112 12.601722 10.951149 28 C 3.963973 7.141659 5.677908 10.245988 8.577230 29 C 5.023792 8.131750 6.418411 11.372821 9.758448 30 H 5.247388 1.001472 5.068787 3.726038 3.941550 31 H 3.192265 4.008530 0.993742 5.803867 4.834065 32 H 7.017850 5.003385 6.100376 0.972437 2.506023 33 H 3.978190 4.431742 3.872475 3.358114 1.009749 34 H 6.150890 9.025025 8.560965 11.377251 9.479921 35 H 5.582585 7.602686 7.910510 9.285356 7.477165 36 H 8.266284 11.169679 9.706130 14.595457 12.977661 37 H 7.542624 10.397426 8.618299 13.839164 12.312704 38 H 2.089708 6.039883 4.062174 6.847616 4.505815 39 H 2.025319 6.760185 4.342992 8.332334 6.119060 40 H 4.858944 6.830019 7.021609 9.704999 8.116064 41 H 2.760559 4.649639 4.731052 6.466248 4.651881 42 H 4.226325 8.154403 6.661795 10.135977 8.001925 43 H 4.056996 7.401146 6.413704 8.505099 6.281530 44 H 2.985739 6.229035 4.614497 9.249320 7.608616 45 H 5.129565 8.160798 6.125395 11.414422 9.881849 11 12 13 14 15 11 O 0.000000 12 O 2.626429 0.000000 13 O 3.569177 3.050795 0.000000 14 O 9.438369 7.949293 5.946434 0.000000 15 O 7.402046 5.784832 4.873325 4.238567 0.000000 16 O 8.564777 6.165251 6.076441 4.520836 4.315318 17 O 2.683771 4.776113 4.067083 9.777096 8.713351 18 N 6.832694 8.475777 6.193119 9.915989 9.987213 19 N 3.341435 4.446853 2.350923 7.650401 6.866487 20 N 4.674827 6.501092 4.728608 9.589384 9.113522 21 C 4.563121 3.699105 2.432737 5.693142 3.045667 22 C 2.483118 2.989279 1.410612 7.308929 6.131956 23 C 3.606618 2.395607 1.440961 6.004145 3.953142 24 C 1.401709 2.413803 2.376278 8.179103 6.162078 25 C 2.397334 1.409591 2.379447 7.517045 5.087592 26 C 3.392292 5.159828 3.660572 9.026388 8.239816 27 C 5.587528 7.124714 4.862586 9.002660 8.850527 28 C 4.587131 5.366445 2.667409 6.903165 6.534248 29 C 5.605189 6.674650 4.024356 7.640561 7.607888 30 H 8.511096 6.393586 5.576638 3.438598 4.734572 31 H 8.745170 7.547331 5.375045 1.879809 3.247331 32 H 11.117492 8.801183 8.597939 5.366482 4.777373 33 H 8.118723 6.071442 5.740935 4.521116 1.648216 34 H 0.987541 3.426471 3.816377 9.762343 8.054188 35 H 2.004336 0.977594 3.546110 8.815411 6.705083 36 H 7.075804 8.908705 6.845312 10.824372 10.853125 37 H 7.642301 9.108994 6.610314 9.719594 10.100217 38 H 5.068223 3.898679 3.382194 5.972221 2.549610 39 H 4.336366 4.122454 2.744115 6.448117 3.871488 40 H 2.564960 2.971149 2.069481 7.717956 6.838764 41 H 4.324088 2.453890 2.052329 5.534045 3.651943 42 H 2.081313 3.348794 2.854615 8.369688 6.157570 43 H 2.890037 2.080337 3.299464 7.973244 4.981354 44 H 4.915613 5.174457 2.216316 5.869967 5.547735 45 H 6.591233 7.479627 4.654081 7.347736 7.651837 16 17 18 19 20 16 O 0.000000 17 O 9.883936 0.000000 18 N 11.906158 4.574265 0.000000 19 N 8.391152 2.286711 4.057191 0.000000 20 N 10.710413 2.288127 2.286896 2.386449 0.000000 21 C 5.811154 5.773470 7.493493 4.081493 6.313030 22 C 7.300613 2.682922 5.533716 1.481586 3.712123 23 C 5.465146 4.933818 7.372853 3.499735 5.861323 24 C 7.693796 2.964531 6.347078 2.542836 4.415098 25 C 6.439795 4.418242 7.653864 3.698212 5.836030 26 C 9.665445 1.238905 3.542567 1.425431 1.355286 27 C 10.676329 3.475288 1.359269 2.698174 1.325793 28 C 8.368227 3.527742 3.624229 1.359767 2.769053 29 C 9.571945 4.027609 2.417171 2.364364 2.425922 30 H 1.797341 9.350768 10.913572 7.721235 9.907576 31 H 5.329484 9.132085 9.063896 6.914273 8.824748 32 H 3.399123 12.590129 14.147899 10.880477 13.211884 33 H 3.161250 9.651266 11.318220 7.951057 10.287774 34 H 9.179787 1.771280 6.137367 2.988845 3.905826 35 H 7.084351 4.294527 8.352067 4.445510 6.245497 36 H 12.646640 4.629972 1.010615 4.596372 2.438562 37 H 12.074503 5.472401 1.008239 4.663973 3.201954 38 H 5.599890 6.627816 8.529282 5.101915 7.315686 39 H 6.901362 5.365306 6.855641 3.729571 5.746826 40 H 7.387540 2.561397 5.880526 2.085042 3.919193 41 H 4.423318 5.725861 8.222507 4.342708 6.721919 42 H 8.278019 3.211181 5.986847 2.610912 4.253923 43 H 6.770752 5.142309 8.282295 4.500354 6.527889 44 H 7.473762 4.358918 4.559303 2.073075 3.848721 45 H 9.778666 5.110736 2.704257 3.350874 3.404636 21 22 23 24 25 21 C 0.000000 22 C 3.364205 0.000000 23 C 1.525636 2.352436 0.000000 24 C 3.234086 1.550375 2.397611 0.000000 25 C 2.543404 2.396812 1.533014 1.541629 0.000000 26 C 5.359922 2.472813 4.720191 3.144539 4.565855 27 C 6.262490 4.175440 6.046075 5.034356 6.316917 28 C 4.042736 2.488526 3.849165 3.570564 4.470618 29 C 5.240665 3.736360 5.192883 4.730406 5.765239 30 H 5.825213 6.831313 5.392951 7.571004 6.584491 31 H 4.584451 6.702916 5.316794 7.387770 6.812407 32 H 7.490955 9.917854 7.764852 10.105654 8.770215 33 H 4.238453 7.009604 4.729189 7.020915 5.727980 34 H 5.135121 2.500286 4.186751 1.912668 3.202704 35 H 4.413574 3.078238 3.142533 2.332936 1.909447 36 H 8.257031 6.032094 8.031677 6.779860 8.170991 37 H 7.815350 6.133389 7.804745 7.034926 8.248171 38 H 1.093836 4.268606 2.170563 3.869456 2.864807 39 H 1.092405 3.307157 2.178584 3.002276 2.771513 40 H 4.260055 1.095510 3.008316 2.179776 2.896108 41 H 2.162527 3.114304 1.094318 3.294791 2.170247 42 H 3.130830 2.172515 2.824745 1.101848 2.187542 43 H 2.627335 3.356842 2.201396 2.202770 1.101717 44 H 3.316409 2.634779 3.289624 3.704784 4.238506 45 H 5.603135 4.618195 5.762815 5.616520 6.515177 26 27 28 29 30 26 C 0.000000 27 C 2.324054 0.000000 28 C 2.425685 2.376412 0.000000 29 C 2.791068 1.431500 1.361295 0.000000 30 H 8.994291 9.760764 7.547978 8.636629 0.000000 31 H 8.312091 8.170442 6.060772 6.755224 4.636935 32 H 12.249892 12.993874 10.628812 11.733702 4.547823 33 H 9.307660 10.126745 7.762769 8.919108 4.106201 34 H 2.672967 4.947540 4.316792 5.176014 8.958960 35 H 4.892184 7.028963 5.542975 6.775161 7.261688 36 H 3.791611 2.028763 4.401266 3.312786 11.659894 37 H 4.372134 2.064671 3.968249 2.630304 10.996025 38 H 6.323260 7.307672 5.126196 6.307035 5.938248 39 H 4.894670 5.678095 3.665400 4.737347 6.854452 40 H 2.656357 4.559195 3.184828 4.314295 6.856320 41 H 5.565269 6.895851 4.648389 5.995712 4.443965 42 H 3.175287 4.745622 3.412512 4.428595 8.164147 43 H 5.311436 6.985033 5.189746 6.427231 7.144186 44 H 3.377118 3.395092 1.082565 2.158142 6.660190 45 H 3.874037 2.209915 2.132046 1.083201 8.763194 31 32 33 34 35 31 H 0.000000 32 H 5.905695 0.000000 33 H 4.161958 3.337551 0.000000 34 H 9.091744 11.824703 8.842922 0.000000 35 H 8.392813 9.765713 7.038375 2.788051 0.000000 36 H 10.021671 14.996912 12.150800 6.286573 8.682683 37 H 8.873694 14.195282 11.463534 6.998348 9.067516 38 H 4.853561 6.953174 3.625110 5.773917 4.672978 39 H 5.158806 8.484282 5.199060 4.823467 4.653254 40 H 7.351155 10.253712 7.534809 2.433967 2.895758 41 H 5.131351 6.910944 4.083653 4.938148 3.364520 42 H 7.350933 10.427799 7.212781 2.431018 3.314395 43 H 7.110898 8.763703 5.630183 3.791743 2.495664 44 H 4.992353 9.609967 6.787048 4.844157 5.538311 45 H 6.406605 11.733641 9.024433 6.218758 7.670120 36 37 38 39 40 36 H 0.000000 37 H 1.730607 0.000000 38 H 9.283342 8.857293 0.000000 39 H 7.608715 7.207813 1.782287 0.000000 40 H 6.257296 6.520575 5.096808 4.339786 0.000000 41 H 8.884890 8.612382 2.485080 3.079586 3.493926 42 H 6.464071 6.655101 3.766742 2.539678 3.038320 43 H 8.808950 8.875913 2.580289 2.734697 3.946204 44 H 5.399198 4.755134 4.403586 3.120243 3.417904 45 H 3.699733 2.501358 6.645199 5.120804 5.237107 41 42 43 44 45 41 H 0.000000 42 H 3.867658 0.000000 43 H 2.782644 2.434853 0.000000 44 H 3.989874 3.590992 4.926834 0.000000 45 H 6.508397 5.253701 7.127469 2.519088 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.239147 -1.497550 -0.946023 2 15 0 1.651710 -0.815377 1.365235 3 15 0 4.895561 0.812529 -0.389720 4 8 0 1.984342 -0.704860 -0.240968 5 8 0 4.534406 -0.801951 -0.246746 6 8 0 0.087680 -0.586269 1.464465 7 8 0 3.199216 -1.003960 -2.436599 8 8 0 1.807804 -2.352508 1.703040 9 8 0 6.486271 0.857369 -0.442385 10 8 0 4.547844 1.397790 1.031164 11 8 0 -3.938519 3.218103 0.040289 12 8 0 -1.394151 3.557390 -0.515773 13 8 0 -1.653018 0.518607 -0.437450 14 8 0 3.174712 -2.946214 -0.656816 15 8 0 2.472197 0.166372 2.133120 16 8 0 4.250659 1.337745 -1.620135 17 8 0 -5.607652 1.343092 -0.908896 18 7 0 -6.725548 -3.018689 -0.103243 19 7 0 -3.920012 -0.099165 -0.360433 20 7 0 -6.180324 -0.842142 -0.545137 21 6 0 -0.487965 0.727889 1.687888 22 6 0 -2.966631 1.015675 -0.568496 23 6 0 -0.841203 1.398899 0.364056 24 6 0 -3.110224 2.167702 0.459063 25 6 0 -1.659725 2.680858 0.555724 26 6 0 -5.293142 0.179479 -0.622586 27 6 0 -5.771928 -2.054694 -0.197780 28 6 0 -3.510249 -1.348665 -0.014298 29 6 0 -4.406471 -2.367227 0.097247 30 1 0 3.503703 -0.051008 -2.482605 31 1 0 2.270941 -2.866265 0.989541 32 1 0 6.897191 0.762262 0.433818 33 1 0 3.736788 0.997948 1.480506 34 1 0 -4.727287 2.778595 -0.359604 35 1 0 -2.245533 4.005868 -0.688126 36 1 0 -7.646529 -2.788352 -0.449770 37 1 0 -6.469364 -3.992402 -0.050335 38 1 0 0.213305 1.341837 2.260395 39 1 0 -1.377942 0.539694 2.292762 40 1 0 -3.136520 1.399119 -1.580548 41 1 0 0.068524 1.611614 -0.205752 42 1 0 -3.436914 1.745541 1.422974 43 1 0 -1.460122 3.163364 1.525842 44 1 0 -2.447048 -1.464412 0.153489 45 1 0 -4.087386 -3.362616 0.381342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632433 0.0658521 0.0590133 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3818.7130724197 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31410478 A.U. after 11 cycles Convg = 0.6732D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000727803 RMS 0.000140707 Step number 79 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.31D-01 RLast= 1.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00252 0.00281 0.00404 0.00450 0.00533 Eigenvalues --- 0.00688 0.00925 0.01034 0.01183 0.01333 Eigenvalues --- 0.02022 0.02109 0.02381 0.02551 0.02586 Eigenvalues --- 0.02648 0.02853 0.02907 0.03126 0.03255 Eigenvalues --- 0.03529 0.03760 0.04044 0.04328 0.04445 Eigenvalues --- 0.04778 0.05260 0.05552 0.05785 0.05900 Eigenvalues --- 0.06072 0.06202 0.06316 0.06723 0.07194 Eigenvalues --- 0.07559 0.07849 0.08848 0.09233 0.11774 Eigenvalues --- 0.12114 0.12262 0.12887 0.14149 0.14639 Eigenvalues --- 0.15070 0.15326 0.15639 0.15786 0.15996 Eigenvalues --- 0.16000 0.16027 0.16093 0.16163 0.16651 Eigenvalues --- 0.16850 0.16937 0.17365 0.17887 0.18328 Eigenvalues --- 0.18904 0.19029 0.19378 0.20152 0.20776 Eigenvalues --- 0.21059 0.22482 0.22658 0.23100 0.23383 Eigenvalues --- 0.24049 0.24751 0.24977 0.25056 0.25809 Eigenvalues --- 0.26286 0.26700 0.27410 0.29418 0.29740 Eigenvalues --- 0.30146 0.31025 0.33789 0.33877 0.34077 Eigenvalues --- 0.34330 0.34351 0.34560 0.34599 0.37780 Eigenvalues --- 0.38905 0.40848 0.42122 0.44075 0.45631 Eigenvalues --- 0.47863 0.48347 0.49507 0.50412 0.51463 Eigenvalues --- 0.52112 0.52917 0.53755 0.56039 0.58402 Eigenvalues --- 0.60306 0.61066 0.61778 0.63147 0.67603 Eigenvalues --- 0.71467 0.73100 0.75959 0.76995 0.78294 Eigenvalues --- 0.80933 0.86694 0.89585 0.91640 0.94749 Eigenvalues --- 0.96596 0.99040 0.99734 0.99993 1.00930 Eigenvalues --- 1.10431 1.14449 2.10746 5.816781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.38307 -0.14098 -1.82473 1.23789 -0.07531 DIIS coeff's: 0.32672 -0.27142 -0.01344 0.02921 -0.08789 DIIS coeff's: 0.04429 0.84448 -0.20213 -0.32548 -0.11199 DIIS coeff's: 0.13921 -0.00480 0.00451 0.18218 -0.14147 DIIS coeff's: -0.03177 -0.16186 0.07181 0.12552 -0.04612 DIIS coeff's: 0.04674 -0.00230 0.00176 -0.00262 -0.00524 DIIS coeff's: 0.01219 Cosine: 0.631 > 0.500 Length: 6.147 GDIIS step was calculated using 31 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.10857508 RMS(Int)= 0.00159657 Iteration 2 RMS(Cart)= 0.00771995 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00002103 RMS(Int)= 0.00001287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10513 -0.00062 -0.00046 0.00008 -0.00038 3.10475 R2 3.07657 0.00003 -0.00069 -0.00005 -0.00075 3.07582 R3 2.96816 -0.00014 0.00026 0.00040 0.00066 2.96882 R4 2.79425 -0.00003 -0.00035 0.00004 -0.00030 2.79395 R5 3.10672 -0.00073 -0.00331 -0.00026 -0.00357 3.10314 R6 2.99301 0.00068 0.00053 0.00021 0.00074 2.99375 R7 2.98867 0.00012 0.00151 0.00013 0.00164 2.99031 R8 2.81986 -0.00008 -0.00040 0.00022 -0.00017 2.81968 R9 3.13798 -0.00056 -0.00313 0.00028 -0.00285 3.13513 R10 3.00885 0.00014 0.00041 0.00026 0.00068 3.00952 R11 2.97735 0.00018 0.00165 -0.00016 0.00149 2.97884 R12 2.80653 0.00001 -0.00006 -0.00006 -0.00013 2.80640 R13 2.74388 0.00035 0.00060 0.00023 0.00082 2.74470 R14 1.89251 -0.00002 -0.00039 -0.00006 -0.00045 1.89206 R15 1.87790 -0.00004 -0.00068 0.00020 -0.00048 1.87742 R16 1.83764 0.00005 0.00014 -0.00004 0.00010 1.83774 R17 1.90815 -0.00011 -0.00136 0.00017 -0.00119 1.90696 R18 2.64885 -0.00000 -0.00019 0.00011 -0.00008 2.64876 R19 1.86618 0.00006 0.00031 -0.00010 0.00020 1.86639 R20 2.66374 -0.00013 -0.00008 0.00000 -0.00008 2.66366 R21 1.84738 -0.00002 -0.00030 0.00018 -0.00012 1.84726 R22 2.66567 -0.00008 -0.00009 -0.00007 -0.00016 2.66551 R23 2.72302 -0.00002 0.00007 -0.00010 -0.00002 2.72300 R24 2.34119 -0.00015 0.00026 -0.00008 0.00018 2.34137 R25 2.56865 -0.00006 -0.00025 -0.00006 -0.00031 2.56834 R26 1.90979 -0.00004 0.00000 -0.00005 -0.00005 1.90973 R27 1.90530 -0.00004 -0.00001 -0.00006 -0.00007 1.90522 R28 2.79979 0.00008 0.00009 0.00003 0.00012 2.79991 R29 2.69367 -0.00002 -0.00025 -0.00013 -0.00037 2.69330 R30 2.56959 0.00006 0.00023 -0.00000 0.00023 2.56982 R31 2.56112 0.00006 -0.00000 0.00004 0.00003 2.56115 R32 2.50539 -0.00005 0.00003 -0.00001 0.00001 2.50540 R33 2.88303 -0.00002 -0.00075 -0.00042 -0.00116 2.88187 R34 2.06705 -0.00004 -0.00034 0.00007 -0.00026 2.06679 R35 2.06435 0.00001 0.00058 0.00004 0.00062 2.06496 R36 2.92978 0.00003 -0.00037 0.00013 -0.00025 2.92954 R37 2.07021 0.00003 0.00014 0.00005 0.00019 2.07040 R38 2.89698 0.00008 0.00015 0.00011 0.00027 2.89724 R39 2.06796 -0.00000 -0.00009 -0.00004 -0.00013 2.06783 R40 2.91326 -0.00003 0.00013 -0.00005 0.00007 2.91332 R41 2.08219 0.00006 0.00014 -0.00001 0.00013 2.08232 R42 2.08194 -0.00002 -0.00021 0.00008 -0.00013 2.08182 R43 2.70514 -0.00003 0.00003 -0.00003 0.00000 2.70514 R44 2.57247 -0.00002 -0.00001 0.00003 0.00002 2.57250 R45 2.04575 -0.00006 0.00002 -0.00003 -0.00001 2.04574 R46 2.04695 0.00000 0.00012 -0.00005 0.00007 2.04702 A1 1.78968 -0.00019 0.00103 -0.00026 0.00079 1.79047 A2 1.80923 0.00024 0.00068 -0.00029 0.00039 1.80962 A3 1.93417 -0.00009 -0.00027 0.00059 0.00034 1.93451 A4 1.86876 -0.00002 -0.00279 -0.00027 -0.00308 1.86568 A5 1.94900 0.00014 0.00134 0.00028 0.00163 1.95064 A6 2.08562 -0.00009 0.00006 -0.00012 -0.00005 2.08557 A7 1.82481 0.00043 -0.00470 0.00003 -0.00467 1.82013 A8 1.82766 -0.00029 -0.00097 0.00026 -0.00073 1.82693 A9 1.92547 -0.00016 0.00279 -0.00039 0.00241 1.92788 A10 1.79740 -0.00007 0.00344 -0.00013 0.00329 1.80070 A11 1.99936 0.00010 0.00136 0.00052 0.00185 2.00121 A12 2.06606 0.00003 -0.00246 -0.00026 -0.00271 2.06335 A13 1.82091 0.00003 -0.00030 -0.00016 -0.00045 1.82046 A14 1.80854 0.00003 0.00114 0.00017 0.00133 1.80987 A15 1.89729 -0.00006 -0.00038 -0.00035 -0.00072 1.89657 A16 1.81301 -0.00001 -0.00062 0.00021 -0.00041 1.81260 A17 1.97845 -0.00007 0.00118 0.00047 0.00165 1.98010 A18 2.11759 0.00008 -0.00099 -0.00034 -0.00133 2.11626 A19 2.14278 -0.00029 -0.00030 -0.00014 -0.00044 2.14233 A20 2.15491 0.00015 0.00470 0.00018 0.00488 2.15979 A21 2.13182 0.00048 0.00304 0.00032 0.00336 2.13518 A22 1.91229 0.00004 0.00113 0.00014 0.00127 1.91356 A23 1.97699 -0.00012 -0.00073 0.00003 -0.00069 1.97630 A24 1.97100 -0.00010 -0.00072 0.00005 -0.00067 1.97033 A25 2.01695 0.00017 0.00087 -0.00030 0.00058 2.01752 A26 1.83324 0.00020 -0.00013 0.00037 0.00024 1.83348 A27 1.82886 -0.00001 0.00058 -0.00063 -0.00004 1.82881 A28 1.94019 0.00005 0.00021 0.00022 0.00050 1.94069 A29 2.04188 -0.00002 0.00066 -0.00004 0.00064 2.04253 A30 2.10633 0.00002 0.00086 0.00011 0.00098 2.10731 A31 2.05970 0.00002 0.00079 0.00009 0.00089 2.06059 A32 2.03416 0.00021 0.00011 -0.00004 0.00005 2.03421 A33 2.13327 -0.00013 0.00023 -0.00001 0.00019 2.13346 A34 2.11383 -0.00008 -0.00031 0.00008 -0.00023 2.11360 A35 2.09757 0.00001 -0.00009 0.00005 -0.00002 2.09755 A36 1.93515 0.00022 -0.00576 0.00037 -0.00538 1.92976 A37 1.91173 -0.00002 0.00123 -0.00044 0.00084 1.91257 A38 1.82582 -0.00023 0.00460 0.00016 0.00476 1.83058 A39 1.93450 0.00000 0.00065 -0.00009 0.00059 1.93509 A40 1.94723 0.00001 -0.00057 0.00004 -0.00057 1.94667 A41 1.90625 0.00000 0.00002 -0.00004 0.00000 1.90625 A42 1.89762 -0.00012 -0.00060 0.00016 -0.00046 1.89717 A43 1.86138 -0.00002 0.00008 -0.00020 -0.00009 1.86129 A44 1.93219 0.00007 0.00072 0.00002 0.00074 1.93292 A45 1.98937 0.00022 0.00036 -0.00002 0.00033 1.98970 A46 1.86849 -0.00002 0.00007 -0.00010 -0.00003 1.86846 A47 1.91542 -0.00012 -0.00060 0.00015 -0.00045 1.91497 A48 1.92240 -0.00005 -0.00060 -0.00016 -0.00077 1.92163 A49 1.85417 -0.00000 0.00013 0.00009 0.00025 1.85442 A50 1.87284 0.00001 0.00077 0.00021 0.00098 1.87383 A51 1.96376 0.00004 -0.00017 0.00022 0.00004 1.96380 A52 1.92286 0.00006 -0.00035 0.00019 -0.00015 1.92271 A53 1.92455 -0.00006 0.00027 -0.00056 -0.00030 1.92424 A54 1.99714 0.00002 0.00045 -0.00004 0.00041 1.99755 A55 1.90210 -0.00006 0.00003 -0.00007 -0.00005 1.90205 A56 1.95333 0.00006 -0.00011 0.00028 0.00017 1.95350 A57 1.77394 0.00005 0.00027 0.00002 0.00032 1.77426 A58 1.89924 -0.00003 0.00039 -0.00035 0.00004 1.89929 A59 1.93013 -0.00005 -0.00107 0.00013 -0.00094 1.92919 A60 1.90114 -0.00004 -0.00099 0.00010 -0.00090 1.90024 A61 1.91409 0.00004 0.00072 -0.00020 0.00052 1.91461 A62 1.94215 0.00000 0.00013 -0.00021 -0.00007 1.94208 A63 1.78869 -0.00004 0.00068 0.00027 0.00098 1.78967 A64 1.96015 0.00002 -0.00031 0.00010 -0.00022 1.95993 A65 1.95137 0.00001 -0.00021 -0.00002 -0.00024 1.95114 A66 2.06082 0.00004 0.00025 0.00000 0.00024 2.06107 A67 2.15918 -0.00008 -0.00060 0.00009 -0.00052 2.15867 A68 2.06318 0.00003 0.00035 -0.00009 0.00027 2.06345 A69 2.03839 0.00001 -0.00001 0.00002 0.00001 2.03840 A70 2.09443 0.00001 0.00018 -0.00002 0.00016 2.09459 A71 2.15017 -0.00002 -0.00016 -0.00001 -0.00016 2.15001 A72 2.10600 0.00004 0.00004 -0.00001 0.00005 2.10605 A73 2.01935 0.00000 0.00048 -0.00014 0.00034 2.01969 A74 2.15782 -0.00004 -0.00053 0.00014 -0.00039 2.15743 A75 2.03503 0.00002 0.00012 -0.00004 0.00008 2.03511 A76 2.13609 0.00001 0.00010 -0.00010 0.00000 2.13610 A77 2.11195 -0.00003 -0.00022 0.00014 -0.00008 2.11187 D1 -1.13364 0.00015 -0.00454 -0.00054 -0.00506 -1.13870 D2 -3.07654 0.00016 -0.00205 -0.00006 -0.00213 -3.07866 D3 0.94843 0.00016 -0.00246 -0.00009 -0.00254 0.94589 D4 -1.07730 0.00012 -0.00099 0.00035 -0.00066 -1.07796 D5 0.82073 0.00030 -0.00081 -0.00016 -0.00097 0.81977 D6 3.13422 0.00028 -0.00198 -0.00033 -0.00229 3.13193 D7 1.25283 -0.00016 0.01225 -0.00036 0.01188 1.26471 D8 -0.63148 -0.00004 0.01178 0.00015 0.01195 -0.61954 D9 -2.86788 -0.00014 0.01251 0.00011 0.01263 -2.85526 D10 -2.64294 0.00035 -0.01490 0.00169 -0.01320 -2.65614 D11 -0.75886 0.00032 -0.01319 0.00165 -0.01154 -0.77040 D12 1.48231 0.00006 -0.01513 0.00127 -0.01388 1.46843 D13 -1.61475 -0.00028 -0.09668 -0.00008 -0.09673 -1.71148 D14 2.76217 -0.00008 -0.09517 -0.00033 -0.09553 2.66664 D15 0.49483 -0.00013 -0.09564 -0.00024 -0.09589 0.39894 D16 0.24755 -0.00039 0.02114 -0.00168 0.01947 0.26702 D17 2.15168 -0.00004 0.01693 -0.00160 0.01532 2.16700 D18 -1.90559 0.00005 0.01990 -0.00121 0.01870 -1.88689 D19 -2.51810 0.00026 -0.01501 -0.00008 -0.01508 -2.53319 D20 1.87211 0.00025 -0.01464 -0.00031 -0.01495 1.85716 D21 -0.40219 0.00016 -0.01396 0.00020 -0.01377 -0.41596 D22 -1.37089 -0.00015 -0.02384 -0.00202 -0.02585 -1.39673 D23 0.51879 -0.00011 -0.02287 -0.00182 -0.02470 0.49409 D24 2.85120 -0.00006 -0.02381 -0.00174 -0.02555 2.82564 D25 -0.64685 0.00018 0.02255 0.00030 0.02286 -0.62399 D26 -2.54571 0.00014 0.02267 0.00035 0.02303 -2.52267 D27 1.48709 0.00018 0.02243 -0.00025 0.02216 1.50925 D28 1.63189 0.00006 0.13757 0.00034 0.13786 1.76975 D29 -0.50850 -0.00008 0.13964 0.00050 0.14012 -0.36838 D30 -2.54995 0.00005 0.13644 0.00067 0.13717 -2.41277 D31 0.76813 -0.00013 -0.00240 -0.00064 -0.00305 0.76508 D32 2.74018 -0.00009 -0.00179 -0.00068 -0.00246 2.73772 D33 -1.40266 -0.00016 -0.00320 -0.00038 -0.00358 -1.40624 D34 2.52051 -0.00001 0.00031 -0.00031 0.00001 2.52052 D35 0.57579 0.00003 -0.00035 -0.00058 -0.00094 0.57486 D36 -1.59244 -0.00001 -0.00069 -0.00026 -0.00095 -1.59339 D37 -2.36212 -0.00013 -0.00220 -0.00170 -0.00390 -2.36602 D38 -0.20976 0.00005 -0.00207 -0.00175 -0.00383 -0.21359 D39 1.87314 -0.00008 -0.00234 -0.00168 -0.00401 1.86913 D40 1.95341 -0.00000 0.00308 0.00240 0.00548 1.95889 D41 -0.17794 -0.00002 0.00355 0.00217 0.00572 -0.17223 D42 -2.23650 0.00004 0.00278 0.00267 0.00545 -2.23105 D43 0.17282 -0.00002 -0.00254 -0.00028 -0.00281 0.17001 D44 -2.98934 -0.00003 -0.00205 -0.00037 -0.00241 -2.99174 D45 2.89939 0.00002 0.00387 0.00015 0.00402 2.90341 D46 -0.26277 0.00002 0.00436 0.00007 0.00443 -0.25834 D47 -3.00704 -0.00008 -0.00097 -0.00003 -0.00099 -3.00803 D48 1.20252 -0.00011 -0.00088 0.00013 -0.00076 1.20175 D49 -0.91896 -0.00008 -0.00041 0.00003 -0.00038 -0.91934 D50 0.06850 -0.00009 -0.00117 0.00043 -0.00074 0.06776 D51 -2.00514 -0.00012 -0.00108 0.00058 -0.00051 -2.00564 D52 2.15657 -0.00009 -0.00060 0.00048 -0.00013 2.15645 D53 -0.08854 0.00003 0.00147 0.00004 0.00150 -0.08703 D54 3.05273 -0.00014 0.00151 -0.00072 0.00078 3.05351 D55 3.11832 0.00004 0.00163 -0.00040 0.00123 3.11956 D56 -0.02359 -0.00013 0.00167 -0.00117 0.00051 -0.02308 D57 -3.07827 0.00005 -0.00144 0.00039 -0.00106 -3.07933 D58 0.05693 0.00002 -0.00175 0.00024 -0.00152 0.05542 D59 -0.00570 0.00005 -0.00164 0.00085 -0.00079 -0.00649 D60 3.12950 0.00002 -0.00194 0.00070 -0.00124 3.12826 D61 -3.11034 -0.00006 -0.00050 0.00004 -0.00046 -3.11080 D62 0.03159 0.00012 -0.00054 0.00085 0.00031 0.03190 D63 3.10846 -0.00004 -0.00010 -0.00034 -0.00043 3.10803 D64 -0.01185 -0.00004 -0.00061 -0.00025 -0.00086 -0.01271 D65 0.91072 -0.00013 0.00495 -0.00037 0.00458 0.91530 D66 2.97587 -0.00015 0.00461 -0.00022 0.00440 2.98027 D67 -1.15201 -0.00015 0.00457 -0.00065 0.00393 -1.14808 D68 3.03784 -0.00000 0.00313 -0.00074 0.00237 3.04022 D69 -1.18020 -0.00002 0.00279 -0.00059 0.00220 -1.17800 D70 0.97511 -0.00002 0.00276 -0.00102 0.00173 0.97684 D71 -1.11687 0.00001 0.00322 -0.00082 0.00240 -1.11447 D72 0.94828 -0.00001 0.00288 -0.00067 0.00222 0.95050 D73 3.10359 -0.00001 0.00285 -0.00111 0.00175 3.10534 D74 2.54907 -0.00007 0.00014 0.00053 0.00068 2.54975 D75 0.50217 -0.00004 -0.00027 0.00062 0.00036 0.50252 D76 -1.53484 0.00000 0.00065 0.00060 0.00125 -1.53359 D77 -1.63997 -0.00010 -0.00034 0.00058 0.00024 -1.63972 D78 2.59632 -0.00007 -0.00075 0.00067 -0.00008 2.59624 D79 0.55930 -0.00003 0.00017 0.00065 0.00082 0.56012 D80 0.45532 -0.00007 -0.00044 0.00054 0.00010 0.45542 D81 -1.59159 -0.00004 -0.00085 0.00063 -0.00022 -1.59181 D82 2.65459 0.00001 0.00007 0.00061 0.00067 2.65526 D83 -1.54053 -0.00004 -0.00426 -0.00157 -0.00583 -1.54637 D84 0.48628 -0.00002 -0.00352 -0.00162 -0.00514 0.48114 D85 2.58307 -0.00003 -0.00351 -0.00144 -0.00494 2.57813 D86 2.63780 0.00001 -0.00351 -0.00156 -0.00507 2.63273 D87 -1.61857 0.00002 -0.00277 -0.00161 -0.00438 -1.62295 D88 0.47822 0.00001 -0.00275 -0.00143 -0.00418 0.47404 D89 0.48344 -0.00006 -0.00314 -0.00155 -0.00469 0.47875 D90 2.51025 -0.00004 -0.00240 -0.00160 -0.00400 2.50625 D91 -1.67614 -0.00005 -0.00238 -0.00142 -0.00380 -1.67994 D92 -0.68203 -0.00003 0.00103 0.00081 0.00184 -0.68020 D93 -2.69948 0.00001 0.00151 0.00064 0.00215 -2.69733 D94 1.48082 0.00001 0.00158 0.00038 0.00195 1.48277 D95 1.43254 -0.00000 0.00171 0.00075 0.00245 1.43499 D96 -0.58491 0.00004 0.00219 0.00058 0.00277 -0.58215 D97 -2.68779 0.00004 0.00225 0.00032 0.00256 -2.68523 D98 -2.83625 -0.00003 0.00186 0.00041 0.00228 -2.83397 D99 1.42948 0.00001 0.00234 0.00025 0.00259 1.43208 D100 -0.67340 0.00001 0.00240 -0.00001 0.00239 -0.67101 D101 -3.13693 -0.00003 0.00014 0.00000 0.00014 -3.13678 D102 0.02027 -0.00000 -0.00014 0.00011 -0.00003 0.02024 D103 -0.01727 -0.00004 0.00067 -0.00009 0.00058 -0.01669 D104 3.13992 -0.00001 0.00038 0.00002 0.00040 3.14033 D105 0.02512 0.00003 0.00048 -0.00022 0.00026 0.02538 D106 -3.13185 0.00000 0.00076 -0.00033 0.00043 -3.13142 D107 -3.10955 0.00006 0.00081 -0.00006 0.00074 -3.10881 D108 0.01667 0.00003 0.00109 -0.00017 0.00092 0.01758 Item Value Threshold Converged? Maximum Force 0.000728 0.002500 YES RMS Force 0.000141 0.001667 YES Maximum Displacement 0.452164 0.010000 NO RMS Displacement 0.106172 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883508 0.000000 3 P 2.898598 4.038549 0.000000 4 O 1.642964 1.642112 3.291422 0.000000 5 O 1.627653 3.304818 1.659038 2.552259 0.000000 6 O 4.068885 1.584223 5.336663 2.547583 4.767563 7 O 1.571034 4.107591 3.219909 2.527585 2.569770 8 O 3.132368 1.582403 4.909577 2.552867 3.708613 9 O 4.047581 5.425217 1.592571 4.773663 2.567938 10 O 3.737819 3.658236 1.576335 3.542857 2.544765 11 O 8.866160 7.073381 9.364067 7.294570 9.562413 12 O 7.100585 5.730614 7.098017 5.634133 7.576493 13 O 5.550087 4.083505 6.756426 4.046410 6.533448 14 O 1.478494 3.306107 4.143789 2.571689 2.572879 15 O 3.575775 1.492112 3.563487 2.576017 3.287798 16 O 3.091975 4.526640 1.485084 3.366966 2.556354 17 O 9.551266 7.970872 10.751834 8.097379 10.599884 18 N 10.303186 8.818312 12.385667 9.157418 11.620194 19 N 7.545864 5.938055 9.048886 6.122966 8.668588 20 N 9.680371 8.111102 11.385718 8.351385 10.900138 21 C 5.122967 2.660995 5.802180 3.498366 5.619987 22 C 6.951804 5.407576 8.078811 5.456425 7.932162 23 C 5.343050 3.553355 5.972201 3.732763 5.991679 24 C 7.660192 5.740588 8.333119 6.060525 8.386345 25 C 6.786376 4.936035 7.044500 5.192767 7.297951 26 C 8.943502 7.349834 10.411265 7.533699 10.078059 27 C 9.260286 7.727660 11.205449 8.029855 10.538151 28 C 7.007836 5.420868 8.837817 5.693661 8.219711 29 C 7.941549 6.419374 9.977670 6.750984 9.219944 30 H 2.127895 4.343715 2.655232 2.793357 2.567201 31 H 2.563570 2.175166 4.737082 2.504580 3.314951 32 H 4.528396 5.552252 2.164932 5.174156 2.925102 33 H 3.505920 2.761394 2.208525 2.977561 2.613453 34 H 9.300778 7.580361 10.033488 7.758804 10.126052 35 H 8.016731 6.606450 8.069249 6.542598 8.541977 36 H 11.179950 9.713995 13.212668 10.013333 12.503420 37 H 10.235467 8.863444 12.475835 9.202104 11.589954 38 H 5.233242 2.718389 5.382192 3.685778 5.405186 39 H 6.025978 3.416868 6.836128 4.430338 6.568081 40 H 7.327458 6.137564 8.406072 5.929668 8.351808 41 H 4.704786 3.402319 5.103212 3.189600 5.278740 42 H 7.938025 5.717851 8.693882 6.312817 8.633719 43 H 7.181130 5.075097 7.144682 5.581587 7.486728 44 H 5.963932 4.377621 7.840021 4.656204 7.163931 45 H 7.817142 6.382968 10.041681 6.766307 9.124106 6 7 8 9 10 6 O 0.000000 7 O 5.002098 0.000000 8 O 2.481189 4.570157 0.000000 9 O 6.823443 4.282930 6.077237 0.000000 10 O 4.883605 4.420406 4.708663 2.494675 0.000000 11 O 5.721322 8.969122 8.195846 10.894365 8.824386 12 O 4.819431 7.050910 7.140897 8.568811 6.645411 13 O 2.800076 5.747553 5.051775 8.348903 6.550709 14 O 4.432351 2.634627 2.790777 5.048703 4.857318 15 O 2.590130 4.771716 2.638831 4.810275 2.653909 16 O 5.537850 2.695025 5.557533 2.573760 2.668220 17 O 6.469671 9.602628 8.718926 12.339881 10.445419 18 N 7.414149 10.659139 8.745496 13.918347 12.217747 19 N 4.436173 7.774864 6.525511 10.637448 8.801816 20 N 6.596119 9.890477 8.450650 12.968455 11.154308 21 C 1.452433 5.865770 3.827633 7.310413 5.110896 22 C 4.003703 7.072900 6.321303 9.669029 7.805351 23 C 2.447761 5.677103 4.834671 7.541607 5.518314 24 C 4.341290 7.905748 6.811208 9.888328 7.790476 25 C 3.812340 7.028226 6.246708 8.561486 6.434297 26 C 5.828332 9.098082 7.915840 12.003045 10.146500 27 C 6.276052 9.585081 7.828130 12.759623 11.017830 28 C 3.972668 7.392758 5.703905 10.396045 8.648623 29 C 5.034830 8.368837 6.428335 11.507030 9.816665 30 H 5.247145 1.001234 5.074784 3.734152 3.932543 31 H 3.201258 4.009543 0.993489 5.810590 4.843905 32 H 7.004609 5.020592 6.116914 0.972492 2.499061 33 H 3.962102 4.420478 3.882984 3.352765 1.009121 34 H 6.154004 9.364231 8.586623 11.589024 9.577048 35 H 5.578167 7.927826 7.966469 9.532646 7.610539 36 H 8.277700 11.464108 9.707563 14.761033 13.043987 37 H 7.554904 10.638902 8.614705 13.971591 12.364533 38 H 2.090586 6.047779 4.031149 6.806837 4.448425 39 H 2.029529 6.831579 4.282199 8.317869 6.075612 40 H 4.855931 7.214400 7.099608 9.982762 8.268926 41 H 2.752856 4.868177 4.823964 6.671068 4.795849 42 H 4.234118 8.377256 6.642927 10.234277 8.028643 43 H 4.054947 7.574380 6.408027 8.591078 6.307386 44 H 2.994108 6.440001 4.650068 9.382278 7.676332 45 H 5.141686 8.350184 6.126007 11.518537 9.924475 11 12 13 14 15 11 O 0.000000 12 O 2.626206 0.000000 13 O 3.569303 3.053861 0.000000 14 O 9.629649 8.149546 6.161181 0.000000 15 O 7.424405 5.856372 4.943276 4.225518 0.000000 16 O 8.862142 6.479557 6.331232 4.525393 4.340710 17 O 2.684435 4.777806 4.067064 10.013087 8.742339 18 N 6.832461 8.477766 6.192961 10.094256 9.984247 19 N 3.341829 4.449094 2.350522 7.861851 6.896385 20 N 4.674846 6.502941 4.728375 9.803438 9.126393 21 C 4.566015 3.696833 2.431565 5.728859 3.029924 22 C 2.483295 2.991610 1.410529 7.532146 6.182440 23 C 3.606891 2.394928 1.440952 6.153589 4.012490 24 C 1.401666 2.414237 2.376021 8.346864 6.179688 25 C 2.397284 1.409550 2.379777 7.664950 5.120723 26 C 3.392489 5.161607 3.660156 9.249376 8.262929 27 C 5.587669 7.126973 4.862531 9.193333 8.856475 28 C 4.587789 5.369103 2.667105 7.088005 6.555894 29 C 5.605566 6.677152 4.024170 7.811213 7.615690 30 H 8.845677 6.719960 5.865678 3.437902 4.741720 31 H 8.827077 7.659507 5.502982 1.880351 3.238834 32 H 11.249207 8.987160 8.766002 5.380320 4.757617 33 H 8.178474 6.179739 5.837341 4.512800 1.649582 34 H 0.987649 3.425720 3.815760 9.973720 8.079263 35 H 2.004014 0.977529 3.548754 9.027392 6.766448 36 H 7.075475 8.910955 6.845773 11.019797 10.852906 37 H 7.642432 9.111971 6.611160 9.885370 10.096344 38 H 5.069879 3.894613 3.381515 5.957141 2.504404 39 H 4.341489 4.121773 2.741373 6.461082 3.809163 40 H 2.564879 2.973741 2.070001 7.990462 6.913735 41 H 4.322115 2.451386 2.052993 5.713359 3.766150 42 H 2.081448 3.348439 2.853820 8.489668 6.138802 43 H 2.890688 2.080198 3.298451 8.064103 4.977132 44 H 4.917061 5.177849 2.216318 6.038926 5.577173 45 H 6.591640 7.482206 4.653890 7.487953 7.652457 16 17 18 19 20 16 O 0.000000 17 O 10.201579 0.000000 18 N 12.125598 4.573922 0.000000 19 N 8.651413 2.286784 4.057257 0.000000 20 N 10.980451 2.287910 2.286767 2.386487 0.000000 21 C 5.886070 5.778187 7.499698 4.086103 6.318715 22 C 7.587851 2.683069 5.533894 1.481650 3.712231 23 C 5.672207 4.934717 7.374857 3.501192 5.862815 24 C 7.950866 2.964870 6.346750 2.543052 4.414921 25 C 6.679295 4.418726 7.653787 3.698594 5.836071 26 C 9.951827 1.239002 3.542425 1.425232 1.355303 27 C 10.907376 3.475202 1.359104 2.698411 1.325800 28 C 8.577649 3.527818 3.624195 1.359890 2.768975 29 C 9.766937 4.027556 2.417140 2.364517 2.425824 30 H 1.797061 9.723171 11.180660 8.029223 10.232015 31 H 5.347248 9.236869 9.126905 7.014909 8.912456 32 H 3.397408 12.758042 14.250958 11.022605 13.348895 33 H 3.168882 9.724019 11.349599 8.015413 10.340069 34 H 9.491890 1.771903 6.137902 2.989203 3.906408 35 H 7.415515 4.296347 8.353781 4.447627 6.247232 36 H 12.890239 4.629876 1.010587 4.596863 2.438796 37 H 12.271911 5.472788 1.008202 4.664810 3.202445 38 H 5.618283 6.631449 8.535054 5.105725 7.320536 39 H 6.972044 5.371888 6.861087 3.734180 5.753026 40 H 7.731286 2.561283 5.881192 2.085148 3.919599 41 H 4.662640 5.724315 8.224004 4.342959 6.721997 42 H 8.483704 3.212213 5.986606 2.611514 4.254100 43 H 6.952239 5.142680 8.280526 4.499650 6.526830 44 H 7.651295 4.359298 4.559077 2.073395 3.848648 45 H 9.934043 5.110722 2.704355 3.351027 3.404605 21 22 23 24 25 21 C 0.000000 22 C 3.366252 0.000000 23 C 1.525020 2.352763 0.000000 24 C 3.237632 1.550243 2.398688 0.000000 25 C 2.543045 2.397047 1.533155 1.541665 0.000000 26 C 5.364733 2.472741 4.721210 3.144381 4.565893 27 C 6.268598 4.175784 6.048157 5.034362 6.317158 28 C 4.048237 2.488821 3.851534 3.571192 4.471409 29 C 5.246670 3.736660 5.195294 4.730712 5.765748 30 H 5.902912 7.162100 5.611615 7.861014 6.840207 31 H 4.591585 6.819254 5.406728 7.459580 6.884382 32 H 7.481206 10.085300 7.880965 10.211758 8.875214 33 H 4.221598 7.095320 4.803454 7.069572 5.785827 34 H 5.138973 2.499712 4.186710 1.912874 3.202460 35 H 4.412548 3.080489 3.141982 2.333194 1.909336 36 H 8.263132 6.032753 8.033764 6.779437 8.170935 37 H 7.821377 6.134499 7.807433 7.034892 8.248514 38 H 1.093697 4.269931 2.170340 3.871973 2.863802 39 H 1.092731 3.309467 2.177885 3.007052 2.771651 40 H 4.260578 1.095611 3.007383 2.179407 2.896231 41 H 2.161829 3.113158 1.094251 3.294386 2.170100 42 H 3.136598 2.172483 2.826648 1.101918 2.186940 43 H 2.625892 3.356329 2.201312 2.202580 1.101650 44 H 3.322069 2.635469 3.292901 3.706395 4.240318 45 H 5.609049 4.618507 5.765417 5.616876 6.515728 26 27 28 29 30 26 C 0.000000 27 C 2.324061 0.000000 28 C 2.425460 2.376483 0.000000 29 C 2.790876 1.431500 1.361308 0.000000 30 H 9.334424 10.040516 7.797921 8.871984 0.000000 31 H 8.410136 8.245697 6.148990 6.826740 4.642053 32 H 12.400001 13.108764 10.744301 11.833911 4.558106 33 H 9.370763 10.167351 7.812352 8.955479 4.098005 34 H 2.673483 4.948290 4.317531 5.176795 9.316039 35 H 4.893980 7.030995 5.545362 6.777371 7.614445 36 H 3.791907 2.028980 4.401638 3.313086 11.955788 37 H 4.372695 2.065047 3.968840 2.630732 11.236471 38 H 6.327110 7.313225 5.131309 6.312785 5.954404 39 H 4.900422 5.683656 3.669413 4.741806 6.936295 40 H 2.656508 4.559931 3.185102 4.314809 7.252108 41 H 5.564549 6.897248 4.650506 5.998054 4.680055 42 H 3.175570 4.745798 3.413483 4.429126 8.401594 43 H 5.310675 6.983732 5.189048 6.426060 7.336914 44 H 3.377056 3.395014 1.082558 2.157925 6.868502 45 H 3.873885 2.209948 2.132040 1.083238 8.950206 31 32 33 34 35 31 H 0.000000 32 H 5.920575 0.000000 33 H 4.165116 3.324167 0.000000 34 H 9.183353 11.973131 8.908734 0.000000 35 H 8.504171 9.954273 7.140154 2.787199 0.000000 36 H 10.092353 15.115335 12.188608 6.287075 8.684651 37 H 8.931699 14.291338 11.491468 6.999293 9.070162 38 H 4.829378 6.886332 3.566714 5.776563 4.670088 39 H 5.127354 8.433477 5.147074 4.830144 4.654154 40 H 7.500368 10.482254 7.653660 2.432107 2.898552 41 H 5.258953 7.088985 4.215104 4.935192 3.361703 42 H 7.382689 10.470522 7.219936 2.432796 3.313858 43 H 7.139937 8.797649 5.641739 3.792488 2.495835 44 H 5.083509 9.717114 6.837266 4.845355 5.541351 45 H 6.461553 11.811596 9.048717 6.219605 7.672364 36 37 38 39 40 36 H 0.000000 37 H 1.731014 0.000000 38 H 9.288774 8.862980 0.000000 39 H 7.614255 7.212034 1.782441 0.000000 40 H 6.258790 6.522689 5.096562 4.341406 0.000000 41 H 8.886312 8.615254 2.485401 3.079023 3.490574 42 H 6.463385 6.654525 3.771373 2.546837 3.038263 43 H 8.807086 8.873997 2.578590 2.733066 3.946167 44 H 5.399403 4.755396 4.409283 3.123184 3.418183 45 H 3.700077 2.501619 6.651250 5.124307 5.237655 41 42 43 44 45 41 H 0.000000 42 H 3.868756 0.000000 43 H 2.783724 2.433117 0.000000 44 H 3.993468 3.593048 4.927208 0.000000 45 H 6.511533 5.254211 7.126148 2.518692 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.387095 -1.510875 -0.905330 2 15 0 1.656365 -0.786891 1.284427 3 15 0 4.989841 0.832415 -0.320462 4 8 0 2.084405 -0.714016 -0.299241 5 8 0 4.631702 -0.778932 -0.154020 6 8 0 0.089693 -0.551840 1.277149 7 8 0 3.432313 -1.059247 -2.409370 8 8 0 1.789688 -2.316866 1.665739 9 8 0 6.580079 0.890661 -0.256950 10 8 0 4.534028 1.459816 1.051920 11 8 0 -4.062451 3.195919 0.074022 12 8 0 -1.548227 3.583617 -0.578148 13 8 0 -1.757077 0.537390 -0.523807 14 8 0 3.320779 -2.951510 -0.579572 15 8 0 2.431614 0.208852 2.080596 16 8 0 4.431880 1.312560 -1.610274 17 8 0 -5.739654 1.303931 -0.827955 18 7 0 -6.757225 -3.081937 -0.022053 19 7 0 -4.009025 -0.116750 -0.363227 20 7 0 -6.263442 -0.893197 -0.463524 21 6 0 -0.502401 0.746363 1.548541 22 6 0 -3.082158 1.015266 -0.597197 23 6 0 -0.925545 1.424302 0.249683 24 6 0 -3.201829 2.154477 0.447376 25 6 0 -1.756725 2.689689 0.491549 26 6 0 -5.395652 0.142779 -0.566202 27 6 0 -5.822984 -2.102603 -0.145597 28 6 0 -3.566519 -1.363358 -0.047857 29 6 0 -4.441921 -2.396767 0.089614 30 1 0 3.739950 -0.108132 -2.466016 31 1 0 2.308935 -2.842490 1.001568 32 1 0 6.924140 0.849485 0.651712 33 1 0 3.707147 1.053610 1.463733 34 1 0 -4.858994 2.748390 -0.301061 35 1 0 -2.412840 4.020021 -0.710653 36 1 0 -7.695734 -2.862279 -0.325761 37 1 0 -6.485192 -4.052079 0.013909 38 1 0 0.211246 1.367177 2.097605 39 1 0 -1.362062 0.534438 2.188956 40 1 0 -3.298824 1.406522 -1.597366 41 1 0 -0.045809 1.659248 -0.357152 42 1 0 -3.482060 1.717544 1.419377 43 1 0 -1.525350 3.163151 1.458985 44 1 0 -2.495664 -1.464839 0.074217 45 1 0 -4.096325 -3.389859 0.349875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2666679 0.0637029 0.0569247 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3798.2912807940 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31401416 A.U. after 12 cycles Convg = 0.6348D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000930362 RMS 0.000196108 Step number 80 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.90D-01 RLast= 3.03D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00227 0.00316 0.00365 0.00456 0.00498 Eigenvalues --- 0.00612 0.00935 0.01034 0.01188 0.01341 Eigenvalues --- 0.01926 0.02133 0.02412 0.02549 0.02593 Eigenvalues --- 0.02648 0.02853 0.02909 0.03126 0.03255 Eigenvalues --- 0.03524 0.03742 0.03871 0.04267 0.04439 Eigenvalues --- 0.04755 0.05246 0.05556 0.05793 0.05893 Eigenvalues --- 0.06056 0.06198 0.06272 0.06676 0.07189 Eigenvalues --- 0.07521 0.07831 0.08767 0.09187 0.11779 Eigenvalues --- 0.12052 0.12223 0.12882 0.14164 0.14647 Eigenvalues --- 0.15042 0.15343 0.15608 0.15720 0.15997 Eigenvalues --- 0.16000 0.16041 0.16087 0.16182 0.16646 Eigenvalues --- 0.16876 0.16916 0.17375 0.17895 0.18311 Eigenvalues --- 0.18922 0.19187 0.19337 0.20154 0.20680 Eigenvalues --- 0.21097 0.22470 0.22639 0.23125 0.23400 Eigenvalues --- 0.23851 0.24630 0.24969 0.25002 0.25731 Eigenvalues --- 0.25877 0.26587 0.27335 0.29059 0.29500 Eigenvalues --- 0.29989 0.30937 0.33779 0.33925 0.34049 Eigenvalues --- 0.34324 0.34351 0.34530 0.34600 0.37860 Eigenvalues --- 0.38927 0.40788 0.42106 0.44045 0.45599 Eigenvalues --- 0.47954 0.48355 0.49506 0.50330 0.51531 Eigenvalues --- 0.52472 0.52936 0.53863 0.56086 0.58329 Eigenvalues --- 0.60325 0.61066 0.61782 0.63413 0.67605 Eigenvalues --- 0.71449 0.72769 0.76286 0.77011 0.78290 Eigenvalues --- 0.80804 0.87064 0.89424 0.91944 0.94652 Eigenvalues --- 0.96534 0.98795 0.99300 0.99937 1.00795 Eigenvalues --- 1.05535 1.14288 2.13450 5.816271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66939 1.55356 -0.77063 -1.98497 1.45963 DIIS coeff's: 0.15440 0.04610 -0.39008 0.14341 0.11920 Cosine: 0.947 > 0.500 Length: 1.028 GDIIS step was calculated using 10 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.09064408 RMS(Int)= 0.00114375 Iteration 2 RMS(Cart)= 0.00591966 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10475 -0.00052 0.00074 -0.00010 0.00064 3.10539 R2 3.07582 0.00010 -0.00021 0.00018 -0.00003 3.07579 R3 2.96882 -0.00036 -0.00063 0.00011 -0.00052 2.96831 R4 2.79395 -0.00006 -0.00006 0.00002 -0.00004 2.79391 R5 3.10314 -0.00005 0.00006 -0.00037 -0.00031 3.10283 R6 2.99375 0.00001 0.00069 0.00014 0.00083 2.99458 R7 2.99031 -0.00018 -0.00108 0.00013 -0.00095 2.98936 R8 2.81968 0.00010 0.00000 0.00007 0.00007 2.81975 R9 3.13513 -0.00029 0.00129 0.00007 0.00137 3.13649 R10 3.00952 -0.00012 0.00002 0.00006 0.00007 3.00960 R11 2.97884 0.00003 -0.00042 -0.00023 -0.00065 2.97819 R12 2.80640 0.00014 0.00001 0.00018 0.00019 2.80659 R13 2.74470 0.00019 -0.00093 0.00042 -0.00050 2.74420 R14 1.89206 0.00019 -0.00025 0.00035 0.00010 1.89216 R15 1.87742 0.00005 0.00012 -0.00004 0.00009 1.87751 R16 1.83774 -0.00004 0.00011 -0.00004 0.00008 1.83782 R17 1.90696 0.00023 0.00092 0.00017 0.00108 1.90804 R18 2.64876 0.00002 -0.00027 0.00021 -0.00006 2.64870 R19 1.86639 -0.00003 0.00024 -0.00013 0.00011 1.86650 R20 2.66366 0.00003 0.00005 0.00003 0.00008 2.66374 R21 1.84726 0.00008 0.00004 0.00004 0.00008 1.84734 R22 2.66551 -0.00013 0.00020 -0.00008 0.00011 2.66562 R23 2.72300 0.00006 0.00003 -0.00004 -0.00001 2.72300 R24 2.34137 -0.00019 -0.00007 -0.00000 -0.00008 2.34130 R25 2.56834 -0.00005 0.00005 -0.00004 0.00001 2.56834 R26 1.90973 -0.00004 -0.00000 -0.00002 -0.00002 1.90972 R27 1.90522 -0.00005 -0.00001 -0.00002 -0.00003 1.90519 R28 2.79991 -0.00012 -0.00024 0.00003 -0.00021 2.79970 R29 2.69330 0.00003 0.00007 -0.00010 -0.00003 2.69326 R30 2.56982 -0.00005 0.00008 -0.00003 0.00005 2.56987 R31 2.56115 0.00004 0.00013 -0.00003 0.00010 2.56125 R32 2.50540 -0.00002 -0.00007 0.00001 -0.00007 2.50533 R33 2.88187 -0.00005 0.00095 -0.00012 0.00084 2.88271 R34 2.06679 -0.00010 0.00029 -0.00012 0.00016 2.06695 R35 2.06496 0.00005 -0.00041 0.00006 -0.00035 2.06461 R36 2.92954 -0.00004 -0.00044 0.00027 -0.00018 2.92936 R37 2.07040 -0.00000 0.00002 0.00004 0.00006 2.07046 R38 2.89724 0.00013 -0.00001 0.00008 0.00008 2.89732 R39 2.06783 0.00010 0.00016 0.00000 0.00016 2.06800 R40 2.91332 -0.00006 -0.00004 0.00022 0.00017 2.91349 R41 2.08232 0.00006 0.00011 -0.00006 0.00005 2.08238 R42 2.08182 -0.00000 -0.00000 0.00006 0.00006 2.08188 R43 2.70514 0.00002 0.00007 -0.00001 0.00006 2.70520 R44 2.57250 -0.00006 -0.00019 0.00009 -0.00010 2.57240 R45 2.04574 -0.00006 -0.00005 -0.00001 -0.00006 2.04567 R46 2.04702 -0.00003 0.00003 -0.00004 -0.00001 2.04701 A1 1.79047 0.00015 -0.00181 -0.00005 -0.00187 1.78860 A2 1.80962 -0.00021 0.00093 -0.00017 0.00075 1.81037 A3 1.93451 0.00002 -0.00088 0.00048 -0.00039 1.93412 A4 1.86568 0.00013 0.00183 -0.00031 0.00153 1.86720 A5 1.95064 -0.00001 0.00054 0.00000 0.00055 1.95119 A6 2.08557 -0.00007 -0.00079 0.00002 -0.00075 2.08481 A7 1.82013 -0.00013 0.00423 -0.00021 0.00402 1.82415 A8 1.82693 -0.00002 0.00143 -0.00032 0.00111 1.82804 A9 1.92788 -0.00029 -0.00165 -0.00011 -0.00176 1.92612 A10 1.80070 0.00006 -0.00232 0.00042 -0.00190 1.79879 A11 2.00121 0.00008 -0.00184 0.00060 -0.00124 1.99997 A12 2.06335 0.00027 0.00089 -0.00042 0.00047 2.06382 A13 1.82046 0.00014 0.00059 -0.00049 0.00010 1.82055 A14 1.80987 0.00021 0.00036 0.00080 0.00116 1.81103 A15 1.89657 -0.00026 -0.00013 -0.00027 -0.00040 1.89618 A16 1.81260 -0.00026 -0.00108 0.00001 -0.00107 1.81153 A17 1.98010 -0.00005 -0.00111 0.00062 -0.00049 1.97961 A18 2.11626 0.00025 0.00142 -0.00065 0.00077 2.11703 A19 2.14233 0.00058 0.00366 -0.00034 0.00332 2.14566 A20 2.15979 -0.00077 -0.00415 -0.00003 -0.00418 2.15561 A21 2.13518 0.00067 -0.00204 0.00074 -0.00130 2.13388 A22 1.91356 0.00004 -0.00083 -0.00001 -0.00084 1.91272 A23 1.97630 0.00001 0.00172 -0.00055 0.00117 1.97747 A24 1.97033 -0.00020 -0.00064 0.00007 -0.00057 1.96976 A25 2.01752 0.00075 0.00139 0.00023 0.00162 2.01915 A26 1.83348 0.00011 -0.00048 0.00090 0.00042 1.83390 A27 1.82881 0.00005 -0.00015 0.00018 0.00004 1.82885 A28 1.94069 0.00004 -0.00031 0.00010 -0.00018 1.94051 A29 2.04253 -0.00001 -0.00008 0.00010 0.00003 2.04255 A30 2.10731 -0.00000 -0.00016 0.00012 -0.00004 2.10727 A31 2.06059 0.00001 -0.00004 0.00009 0.00006 2.06065 A32 2.03421 0.00012 0.00043 -0.00006 0.00037 2.03458 A33 2.13346 -0.00015 -0.00037 0.00004 -0.00033 2.13313 A34 2.11360 0.00003 -0.00005 0.00002 -0.00003 2.11357 A35 2.09755 -0.00001 -0.00008 0.00003 -0.00005 2.09750 A36 1.92976 -0.00057 0.00546 -0.00032 0.00515 1.93491 A37 1.91257 0.00038 -0.00101 0.00056 -0.00045 1.91212 A38 1.83058 -0.00003 -0.00493 0.00025 -0.00468 1.82590 A39 1.93509 -0.00012 -0.00008 -0.00032 -0.00040 1.93469 A40 1.94667 0.00043 0.00009 0.00010 0.00019 1.94685 A41 1.90625 -0.00009 0.00017 -0.00023 -0.00005 1.90620 A42 1.89717 -0.00010 -0.00030 -0.00014 -0.00044 1.89672 A43 1.86129 -0.00001 -0.00036 -0.00019 -0.00054 1.86075 A44 1.93292 0.00005 -0.00007 0.00010 0.00003 1.93295 A45 1.98970 0.00019 0.00087 0.00001 0.00088 1.99057 A46 1.86846 -0.00006 -0.00005 0.00022 0.00017 1.86863 A47 1.91497 -0.00007 -0.00010 0.00001 -0.00010 1.91488 A48 1.92163 0.00013 -0.00036 0.00028 -0.00009 1.92155 A49 1.85442 -0.00005 0.00013 0.00003 0.00018 1.85460 A50 1.87383 -0.00007 0.00002 -0.00022 -0.00020 1.87362 A51 1.96380 0.00006 -0.00003 0.00006 0.00002 1.96382 A52 1.92271 -0.00013 0.00097 -0.00008 0.00090 1.92361 A53 1.92424 0.00005 -0.00078 -0.00007 -0.00086 1.92339 A54 1.99755 -0.00005 0.00006 0.00040 0.00046 1.99801 A55 1.90205 -0.00004 -0.00013 0.00010 -0.00003 1.90202 A56 1.95350 0.00005 -0.00011 0.00017 0.00005 1.95355 A57 1.77426 0.00006 -0.00031 -0.00016 -0.00046 1.77380 A58 1.89929 -0.00000 0.00030 -0.00054 -0.00024 1.89904 A59 1.92919 -0.00001 0.00019 0.00000 0.00019 1.92937 A60 1.90024 0.00007 0.00023 0.00008 0.00032 1.90056 A61 1.91461 -0.00004 -0.00045 0.00033 -0.00013 1.91448 A62 1.94208 -0.00001 0.00008 -0.00008 -0.00000 1.94208 A63 1.78967 -0.00006 -0.00018 -0.00009 -0.00026 1.78941 A64 1.95993 -0.00002 0.00022 -0.00011 0.00010 1.96004 A65 1.95114 0.00006 0.00007 -0.00011 -0.00004 1.95109 A66 2.06107 -0.00004 0.00008 -0.00003 0.00005 2.06112 A67 2.15867 0.00007 -0.00010 0.00004 -0.00005 2.15861 A68 2.06345 -0.00004 0.00001 -0.00001 0.00000 2.06345 A69 2.03840 -0.00000 0.00005 0.00002 0.00007 2.03847 A70 2.09459 -0.00001 -0.00010 0.00001 -0.00009 2.09450 A71 2.15001 0.00002 0.00005 -0.00003 0.00001 2.15003 A72 2.10605 0.00000 0.00003 -0.00001 0.00001 2.10606 A73 2.01969 -0.00005 -0.00013 -0.00016 -0.00028 2.01940 A74 2.15743 0.00004 0.00010 0.00017 0.00027 2.15770 A75 2.03511 -0.00000 0.00002 -0.00002 0.00000 2.03512 A76 2.13610 0.00002 0.00007 -0.00006 0.00001 2.13611 A77 2.11187 -0.00002 -0.00010 0.00008 -0.00002 2.11185 D1 -1.13870 0.00011 0.00107 0.00013 0.00119 -1.13751 D2 -3.07866 -0.00002 -0.00060 0.00054 -0.00006 -3.07873 D3 0.94589 0.00020 0.00027 0.00033 0.00060 0.94649 D4 -1.07796 0.00065 0.00219 0.00071 0.00290 -1.07506 D5 0.81977 0.00053 0.00310 0.00039 0.00350 0.82327 D6 3.13193 0.00055 0.00401 0.00017 0.00418 3.13611 D7 1.26471 -0.00002 -0.00931 -0.00057 -0.00988 1.25483 D8 -0.61954 -0.00016 -0.00832 -0.00033 -0.00866 -0.62820 D9 -2.85526 -0.00022 -0.01023 -0.00006 -0.01028 -2.86553 D10 -2.65614 0.00024 0.01966 0.00014 0.01981 -2.63633 D11 -0.77040 0.00025 0.01915 0.00042 0.01957 -0.75083 D12 1.46843 0.00039 0.02020 -0.00039 0.01980 1.48823 D13 -1.71148 0.00020 0.07624 -0.00074 0.07550 -1.63598 D14 2.66664 0.00025 0.07409 -0.00047 0.07362 2.74026 D15 0.39894 -0.00020 0.07605 -0.00068 0.07537 0.47431 D16 0.26702 -0.00014 -0.03113 -0.00196 -0.03309 0.23394 D17 2.16700 -0.00027 -0.02688 -0.00214 -0.02903 2.13797 D18 -1.88689 0.00007 -0.03072 -0.00127 -0.03199 -1.91888 D19 -2.53319 0.00077 0.00573 -0.00084 0.00489 -2.52830 D20 1.85716 0.00093 0.00657 -0.00096 0.00561 1.86277 D21 -0.41596 0.00065 0.00469 -0.00052 0.00416 -0.41179 D22 -1.39673 -0.00020 0.00469 -0.00425 0.00044 -1.39629 D23 0.49409 -0.00001 0.00491 -0.00355 0.00136 0.49545 D24 2.82564 0.00006 0.00505 -0.00393 0.00112 2.82676 D25 -0.62399 0.00033 -0.02022 0.00130 -0.01892 -0.64291 D26 -2.52267 0.00019 -0.02062 0.00156 -0.01905 -2.54173 D27 1.50925 0.00032 -0.01913 0.00120 -0.01793 1.49132 D28 1.76975 -0.00055 -0.11162 -0.00057 -0.11219 1.65757 D29 -0.36838 -0.00029 -0.11447 -0.00033 -0.11480 -0.48318 D30 -2.41277 -0.00036 -0.11157 -0.00046 -0.11202 -2.52480 D31 0.76508 -0.00008 -0.00188 -0.00043 -0.00231 0.76277 D32 2.73772 -0.00007 -0.00231 -0.00033 -0.00264 2.73508 D33 -1.40624 -0.00008 -0.00224 -0.00015 -0.00239 -1.40863 D34 2.52052 0.00000 0.00106 0.00103 0.00209 2.52261 D35 0.57486 0.00005 0.00138 0.00092 0.00230 0.57716 D36 -1.59339 0.00002 0.00156 0.00089 0.00244 -1.59095 D37 -2.36602 -0.00014 -0.00433 -0.00089 -0.00522 -2.37124 D38 -0.21359 0.00002 -0.00368 -0.00107 -0.00475 -0.21834 D39 1.86913 -0.00004 -0.00405 -0.00112 -0.00518 1.86395 D40 1.95889 0.00009 0.00274 0.00105 0.00378 1.96267 D41 -0.17223 -0.00003 0.00289 0.00080 0.00369 -0.16853 D42 -2.23105 -0.00003 0.00372 0.00098 0.00470 -2.22636 D43 0.17001 -0.00001 0.00004 -0.00048 -0.00044 0.16957 D44 -2.99174 -0.00000 0.00001 -0.00044 -0.00043 -2.99218 D45 2.90341 0.00000 -0.00066 0.00037 -0.00030 2.90311 D46 -0.25834 0.00001 -0.00069 0.00040 -0.00029 -0.25863 D47 -3.00803 -0.00004 -0.00018 -0.00028 -0.00045 -3.00847 D48 1.20175 -0.00007 -0.00007 0.00006 -0.00001 1.20174 D49 -0.91934 -0.00006 -0.00045 -0.00011 -0.00056 -0.91991 D50 0.06776 -0.00006 -0.00017 -0.00014 -0.00031 0.06745 D51 -2.00564 -0.00010 -0.00006 0.00019 0.00013 -2.00552 D52 2.15645 -0.00009 -0.00044 0.00002 -0.00042 2.15602 D53 -0.08703 -0.00001 -0.00140 -0.00028 -0.00167 -0.08871 D54 3.05351 -0.00015 -0.00147 -0.00084 -0.00231 3.05121 D55 3.11956 0.00003 -0.00139 -0.00041 -0.00180 3.11776 D56 -0.02308 -0.00011 -0.00146 -0.00097 -0.00243 -0.02551 D57 -3.07933 0.00008 0.00117 0.00038 0.00155 -3.07778 D58 0.05542 0.00004 0.00110 0.00061 0.00171 0.05712 D59 -0.00649 0.00005 0.00120 0.00051 0.00171 -0.00478 D60 3.12826 0.00002 0.00112 0.00074 0.00186 3.13012 D61 -3.11080 -0.00005 0.00033 0.00029 0.00061 -3.11019 D62 0.03190 0.00010 0.00040 0.00088 0.00128 0.03318 D63 3.10803 -0.00001 0.00087 -0.00034 0.00053 3.10856 D64 -0.01271 -0.00002 0.00090 -0.00038 0.00053 -0.01218 D65 0.91530 -0.00017 -0.00763 -0.00181 -0.00945 0.90585 D66 2.98027 -0.00011 -0.00772 -0.00155 -0.00926 2.97101 D67 -1.14808 -0.00010 -0.00803 -0.00166 -0.00969 -1.15778 D68 3.04022 -0.00015 -0.00523 -0.00154 -0.00677 3.03344 D69 -1.17800 -0.00009 -0.00531 -0.00128 -0.00658 -1.18458 D70 0.97684 -0.00008 -0.00563 -0.00139 -0.00702 0.96982 D71 -1.11447 -0.00004 -0.00500 -0.00198 -0.00699 -1.12146 D72 0.95050 0.00002 -0.00508 -0.00172 -0.00680 0.94370 D73 3.10534 0.00003 -0.00540 -0.00184 -0.00723 3.09810 D74 2.54975 -0.00000 0.00261 0.00107 0.00368 2.55343 D75 0.50252 0.00003 0.00292 0.00087 0.00379 0.50632 D76 -1.53359 0.00002 0.00274 0.00116 0.00390 -1.52969 D77 -1.63972 -0.00002 0.00251 0.00077 0.00328 -1.63644 D78 2.59624 0.00001 0.00283 0.00057 0.00339 2.59963 D79 0.56012 0.00000 0.00265 0.00086 0.00350 0.56362 D80 0.45542 -0.00002 0.00295 0.00107 0.00402 0.45944 D81 -1.59181 0.00001 0.00327 0.00086 0.00413 -1.58768 D82 2.65526 -0.00000 0.00309 0.00115 0.00424 2.65950 D83 -1.54637 0.00007 -0.00040 -0.00057 -0.00098 -1.54734 D84 0.48114 0.00002 -0.00091 -0.00020 -0.00112 0.48002 D85 2.57813 0.00005 -0.00083 -0.00044 -0.00127 2.57686 D86 2.63273 -0.00009 -0.00004 -0.00096 -0.00100 2.63173 D87 -1.62295 -0.00014 -0.00055 -0.00060 -0.00114 -1.62410 D88 0.47404 -0.00012 -0.00046 -0.00084 -0.00130 0.47274 D89 0.47875 -0.00001 -0.00071 -0.00085 -0.00155 0.47720 D90 2.50625 -0.00006 -0.00121 -0.00048 -0.00169 2.50456 D91 -1.67994 -0.00004 -0.00113 -0.00072 -0.00185 -1.68179 D92 -0.68020 0.00005 -0.00103 -0.00061 -0.00164 -0.68183 D93 -2.69733 0.00001 -0.00101 -0.00080 -0.00181 -2.69914 D94 1.48277 0.00004 -0.00120 -0.00056 -0.00176 1.48101 D95 1.43499 0.00000 -0.00118 -0.00019 -0.00137 1.43362 D96 -0.58215 -0.00003 -0.00116 -0.00038 -0.00154 -0.58369 D97 -2.68523 -0.00001 -0.00135 -0.00013 -0.00149 -2.68672 D98 -2.83397 0.00002 -0.00092 -0.00089 -0.00180 -2.83578 D99 1.43208 -0.00001 -0.00091 -0.00107 -0.00198 1.43010 D100 -0.67101 0.00002 -0.00110 -0.00083 -0.00193 -0.67293 D101 -3.13678 -0.00005 -0.00113 -0.00014 -0.00126 -3.13805 D102 0.02024 -0.00001 -0.00118 -0.00006 -0.00124 0.01900 D103 -0.01669 -0.00004 -0.00116 -0.00010 -0.00125 -0.01795 D104 3.14033 -0.00000 -0.00121 -0.00002 -0.00123 3.13910 D105 0.02538 0.00003 0.00007 0.00002 0.00009 0.02546 D106 -3.13142 -0.00001 0.00013 -0.00006 0.00007 -3.13135 D107 -3.10881 0.00006 0.00015 -0.00023 -0.00008 -3.10889 D108 0.01758 0.00002 0.00021 -0.00030 -0.00010 0.01748 Item Value Threshold Converged? Maximum Force 0.000930 0.002500 YES RMS Force 0.000196 0.001667 YES Maximum Displacement 0.374269 0.010000 NO RMS Displacement 0.092975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.886272 0.000000 3 P 2.895977 4.031311 0.000000 4 O 1.643302 1.641948 3.283482 0.000000 5 O 1.627637 3.305256 1.659761 2.550600 0.000000 6 O 4.069232 1.584662 5.341014 2.551767 4.771617 7 O 1.570761 4.109204 3.218923 2.528387 2.570993 8 O 3.128664 1.581901 4.887727 2.553433 3.691180 9 O 4.045062 5.422804 1.592610 4.767410 2.568642 10 O 3.739651 3.654965 1.575992 3.541702 2.546233 11 O 8.688622 7.033066 9.220822 7.148325 9.428190 12 O 6.925892 5.669456 6.928840 5.490457 7.421322 13 O 5.352781 4.007832 6.592801 3.877640 6.365748 14 O 1.478475 3.309848 4.143076 2.571612 2.573327 15 O 3.587644 1.492149 3.562167 2.574339 3.302871 16 O 3.085651 4.511903 1.485185 3.352193 2.556675 17 O 9.328741 7.921861 10.573041 7.926292 10.424720 18 N 10.125006 8.797381 12.257371 9.030246 11.488931 19 N 7.346571 5.890607 8.895700 5.966051 8.513280 20 N 9.474118 8.074984 11.229930 8.197624 10.743321 21 C 5.089300 2.660204 5.786718 3.459677 5.608789 22 C 6.743803 5.345430 7.908115 5.286803 7.762210 23 C 5.209400 3.497377 5.856259 3.609085 5.878936 24 C 7.502339 5.704162 8.210798 5.925156 8.270501 25 C 6.653798 4.897271 6.933860 5.074720 7.196007 26 C 8.731524 7.305531 10.246848 7.371195 9.913917 27 C 9.074380 7.699399 11.069752 7.893641 10.399139 28 C 6.833229 5.382606 8.709983 5.559024 8.086007 29 C 7.776151 6.392788 9.859554 6.629392 9.096299 30 H 2.127103 4.340017 2.656094 2.788542 2.571053 31 H 2.559884 2.175522 4.724311 2.501960 3.304865 32 H 4.527113 5.553179 2.164619 5.170542 2.925168 33 H 3.513870 2.759996 2.209705 2.978923 2.622984 34 H 9.101830 7.535476 9.872603 7.599477 9.972756 35 H 7.830123 6.548470 7.894447 6.392112 8.381200 36 H 10.986660 9.689276 13.070125 9.875753 12.358761 37 H 10.068545 8.845330 12.355894 9.086083 11.465748 38 H 5.249259 2.740399 5.416274 3.689460 5.444177 39 H 6.003458 3.442192 6.839733 4.399498 6.579997 40 H 7.074776 6.056572 8.185167 5.732977 8.132818 41 H 4.552140 3.322114 4.947811 3.051868 5.128848 42 H 7.818145 5.704380 8.616534 6.204859 8.562557 43 H 7.101667 5.063765 7.092529 5.504206 7.443176 44 H 5.807320 4.335975 7.725825 4.533198 7.041480 45 H 7.677878 6.365674 9.944848 6.667924 9.021029 6 7 8 9 10 6 O 0.000000 7 O 5.004911 0.000000 8 O 2.479266 4.570343 0.000000 9 O 6.830283 4.277578 6.057822 0.000000 10 O 4.897343 4.424381 4.686043 2.493390 0.000000 11 O 5.720189 8.715257 8.181571 10.756094 8.768777 12 O 4.824911 6.822426 7.094896 8.398110 6.548125 13 O 2.801176 5.509577 4.994051 8.184763 6.452378 14 O 4.423737 2.633793 2.790642 5.050724 4.858669 15 O 2.589502 4.776519 2.638802 4.818728 2.652544 16 O 5.534900 2.691838 5.536142 2.573461 2.668582 17 O 6.468843 9.291772 8.698077 12.158479 10.364307 18 N 7.413461 10.406628 8.755761 13.789496 12.172049 19 N 4.435816 7.508072 6.503167 10.484156 8.729784 20 N 6.595393 9.601672 8.444500 12.811148 11.090060 21 C 1.452166 5.812805 3.840626 7.305205 5.127263 22 C 4.003940 6.800594 6.281444 9.497692 7.715017 23 C 2.452266 5.514963 4.797223 7.430923 5.453479 24 C 4.339427 7.683139 6.800832 9.773970 7.745838 25 C 3.814584 6.846820 6.228009 8.458628 6.388753 26 C 5.827565 8.804742 7.899693 11.837284 10.073578 27 C 6.275310 9.326534 7.829232 12.623292 10.964584 28 C 3.972003 7.164587 5.688849 10.268380 8.590270 29 C 5.033945 8.146053 6.427691 11.388951 9.768774 30 H 5.248426 1.001288 5.068919 3.730884 3.936948 31 H 3.189405 4.007624 0.993535 5.802041 4.832459 32 H 7.014998 5.016303 6.097258 0.972533 2.497342 33 H 3.974465 4.427766 3.866166 3.357330 1.009693 34 H 6.152399 9.081875 8.569060 11.430163 9.509849 35 H 5.582610 7.675612 7.926059 9.355067 7.516837 36 H 8.277012 11.188947 9.714748 14.616256 12.990983 37 H 7.554109 10.404736 8.626109 13.850026 12.320892 38 H 2.090099 6.048377 4.056527 6.852758 4.506751 39 H 2.025624 6.774877 4.332240 8.338271 6.119211 40 H 4.856827 6.886099 7.037345 9.752933 8.138551 41 H 2.763570 4.702198 4.757371 6.517394 4.684050 42 H 4.227470 8.194150 6.659854 10.171956 8.024531 43 H 4.056167 7.449589 6.415983 8.553412 6.314163 44 H 2.993277 6.247307 4.626588 9.268024 7.619322 45 H 5.140617 8.163887 6.133417 11.421846 9.887752 11 12 13 14 15 11 O 0.000000 12 O 2.626794 0.000000 13 O 3.570111 3.054943 0.000000 14 O 9.469336 7.993779 5.975181 0.000000 15 O 7.412161 5.799341 4.883343 4.244037 0.000000 16 O 8.642154 6.252091 6.127889 4.521047 4.325432 17 O 2.683182 4.774917 4.067561 9.802912 8.724351 18 N 6.832568 8.476740 6.191805 9.915298 9.998710 19 N 3.341066 4.447806 2.350104 7.669542 6.877654 20 N 4.674521 6.501115 4.727844 9.602233 9.124961 21 C 4.566578 3.697257 2.431857 5.699084 3.044542 22 C 2.483552 2.990150 1.410587 7.337074 6.142442 23 C 3.607178 2.395265 1.440948 6.032691 3.965383 24 C 1.401632 2.414238 2.375513 8.204426 6.171495 25 C 2.397304 1.409591 2.379972 7.547904 5.098855 26 C 3.391633 5.159472 3.660030 9.045853 8.250690 27 C 5.587351 7.125808 4.861531 9.007819 8.862035 28 C 4.586925 5.368702 2.666039 6.912963 6.545445 29 C 5.604872 6.676650 4.022940 7.642438 7.619001 30 H 8.582256 6.474241 5.627360 3.437906 4.739440 31 H 8.756248 7.570912 5.390296 1.879668 3.250706 32 H 11.154943 8.848526 8.626934 5.383288 4.772473 33 H 8.142040 6.100011 5.754995 4.521471 1.647601 34 H 0.987708 3.424842 3.816064 9.791114 8.064241 35 H 2.005240 0.977571 3.551024 8.860111 6.718757 36 H 7.075657 8.909319 6.844674 10.827269 10.864781 37 H 7.642311 9.110743 6.609475 9.714404 10.111266 38 H 5.074177 3.896100 3.381381 5.973280 2.543539 39 H 4.340455 4.119812 2.744893 6.446968 3.862666 40 H 2.566122 2.968987 2.070094 7.752958 6.848459 41 H 4.321674 2.450583 2.052903 5.576929 3.674617 42 H 2.081478 3.348797 2.851208 8.383640 6.162792 43 H 2.889875 2.080257 3.298392 7.997659 4.989561 44 H 4.915659 5.177768 2.214815 5.878674 5.558830 45 H 6.590844 7.482119 4.652488 7.341109 7.662316 16 17 18 19 20 16 O 0.000000 17 O 9.945815 0.000000 18 N 11.934662 4.573925 0.000000 19 N 8.438541 2.286767 4.057272 0.000000 20 N 10.754667 2.287887 2.286794 2.386517 0.000000 21 C 5.839105 5.781966 7.509498 4.091701 6.326274 22 C 7.358386 2.683579 5.533713 1.481538 3.712271 23 C 5.519843 4.935209 7.377771 3.502708 5.864827 24 C 7.760720 2.965441 6.349188 2.543602 4.416839 25 C 6.511728 4.418395 7.656796 3.699525 5.837862 26 C 9.717159 1.238961 3.542476 1.425214 1.355354 27 C 10.710053 3.475121 1.359110 2.698405 1.325765 28 C 8.401847 3.527784 3.624141 1.359915 2.768993 29 C 9.598837 4.027465 2.417112 2.364500 2.425831 30 H 1.794994 9.409549 10.934930 7.765256 9.947008 31 H 5.331708 9.142577 9.062157 6.922923 8.829321 32 H 3.397125 12.622764 14.162281 10.905715 13.235094 33 H 3.164236 9.669243 11.327939 7.965153 10.301383 34 H 9.251824 1.770182 6.136977 2.987763 3.905246 35 H 7.173471 4.293904 8.353071 4.447036 6.245824 36 H 12.679743 4.629949 1.010578 4.596854 2.438851 37 H 12.096046 5.472703 1.008185 4.664612 3.202407 38 H 5.621744 6.637907 8.548075 5.112957 7.331032 39 H 6.928727 5.379468 6.879803 3.746005 5.767806 40 H 7.448251 2.563098 5.880307 2.085200 3.919499 41 H 4.485754 5.722561 8.224370 4.342585 6.721414 42 H 8.336259 3.215067 5.992338 2.613174 4.259225 43 H 6.841363 5.142997 8.286519 4.501726 6.530702 44 H 7.501969 4.359086 4.559106 2.073208 3.848624 45 H 9.795504 5.110615 2.704295 3.351003 3.404604 21 22 23 24 25 21 C 0.000000 22 C 3.368416 0.000000 23 C 1.525462 2.352664 0.000000 24 C 3.238547 1.550149 2.398540 0.000000 25 C 2.543466 2.396593 1.533197 1.541753 0.000000 26 C 5.370368 2.472913 4.722502 3.145480 4.566664 27 C 6.277366 4.175602 6.050709 5.036229 6.319551 28 C 4.055247 2.488515 3.853749 3.571499 4.472973 29 C 5.255111 3.736342 5.197905 4.731734 5.767962 30 H 5.846319 6.887203 5.442564 7.631506 6.648432 31 H 4.583383 6.716345 5.332953 7.396253 6.825974 32 H 7.493010 9.948736 7.792010 10.136127 8.804128 33 H 4.240357 7.025884 4.747113 7.040994 5.751690 34 H 5.140352 2.499648 4.186759 1.913177 3.202287 35 H 4.413278 3.080423 3.142834 2.333907 1.909426 36 H 8.272616 6.032564 8.036351 6.781994 8.173658 37 H 7.831204 6.133930 7.810103 7.036959 8.251315 38 H 1.093784 4.273170 2.170509 3.876612 2.867026 39 H 1.092546 3.315172 2.178270 3.007534 2.769330 40 H 4.260790 1.095641 3.005062 2.179275 2.893492 41 H 2.162932 3.111401 1.094337 3.293509 2.169581 42 H 3.136561 2.172240 2.825553 1.101946 2.187176 43 H 2.625993 3.356257 2.201447 2.202651 1.101681 44 H 3.327567 2.634781 3.294589 3.705395 4.241071 45 H 5.617709 4.618125 5.768197 5.617663 6.518097 26 27 28 29 30 26 C 0.000000 27 C 2.324043 0.000000 28 C 2.425445 2.376469 0.000000 29 C 2.790839 1.431533 1.361255 0.000000 30 H 9.042402 9.788510 7.576837 8.657266 0.000000 31 H 8.319790 8.171738 6.065486 6.755554 4.636741 32 H 12.276976 13.011479 10.647127 11.747949 4.555895 33 H 9.322768 10.137681 7.773230 8.927898 4.102730 34 H 2.671914 4.947019 4.315956 5.175231 9.025942 35 H 4.892376 7.030209 5.545471 6.777250 7.345507 36 H 3.792001 2.028992 4.401598 3.313101 11.686544 37 H 4.372630 2.065017 3.968624 2.630652 11.010139 38 H 6.335275 7.324706 5.139421 6.323073 5.951755 39 H 4.911818 5.700909 3.684364 4.759021 6.875478 40 H 2.657164 4.559338 3.184862 4.314286 6.918610 41 H 5.563531 6.897458 4.651402 5.999041 4.502153 42 H 3.179137 4.750449 3.414128 4.431524 8.213993 43 H 5.312766 6.988569 5.192046 6.430370 7.203328 44 H 3.376898 3.395057 1.082524 2.158003 6.683571 45 H 3.873839 2.209982 2.131978 1.083234 8.772475 31 32 33 34 35 31 H 0.000000 32 H 5.913246 0.000000 33 H 4.160779 3.331030 0.000000 34 H 9.102054 11.860356 8.864001 0.000000 35 H 8.415273 9.814092 7.066720 2.786951 0.000000 36 H 10.021664 15.014143 12.161744 6.286304 8.683366 37 H 8.870364 14.206305 11.471052 6.998144 9.069297 38 H 4.849169 6.946849 3.623490 5.781485 4.672369 39 H 5.148219 8.479087 5.195747 4.831846 4.652514 40 H 7.369374 10.289183 7.550125 2.433588 2.896223 41 H 5.161989 6.950393 4.110793 4.933895 3.361336 42 H 7.349706 10.448459 7.228504 2.434104 3.314859 43 H 7.118094 8.792523 5.653991 3.792219 2.494989 44 H 4.997722 9.626209 6.795890 4.843456 5.541739 45 H 6.402939 11.742328 9.030236 6.217951 7.672568 36 37 38 39 40 36 H 0.000000 37 H 1.731022 0.000000 38 H 9.301698 8.875717 0.000000 39 H 7.632372 7.231302 1.782329 0.000000 40 H 6.257893 6.521275 5.096707 4.345526 0.000000 41 H 8.886022 8.615464 2.483883 3.079725 3.485438 42 H 6.469691 6.659640 3.776960 2.546166 3.038755 43 H 8.812825 8.879937 2.583508 2.727689 3.943838 44 H 5.399428 4.755316 4.414808 3.135945 3.417830 45 H 3.700097 2.501618 6.661572 5.141877 5.237079 41 42 43 44 45 41 H 0.000000 42 H 3.867552 0.000000 43 H 2.783996 2.433887 0.000000 44 H 3.994923 3.590876 4.928878 0.000000 45 H 6.513140 5.255874 7.130703 2.518849 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.256260 -1.510028 -0.925892 2 15 0 1.658299 -0.784838 1.365655 3 15 0 4.915689 0.804246 -0.399477 4 8 0 2.002177 -0.701255 -0.237702 5 8 0 4.550607 -0.806385 -0.233972 6 8 0 0.092540 -0.555316 1.448566 7 8 0 3.225146 -1.040434 -2.424492 8 8 0 1.815121 -2.315815 1.731620 9 8 0 6.507411 0.845681 -0.432764 10 8 0 4.553174 1.417297 1.006404 11 8 0 -3.975310 3.209505 0.034607 12 8 0 -1.436272 3.568865 -0.534772 13 8 0 -1.671040 0.524399 -0.441033 14 8 0 3.184467 -2.953623 -0.614818 15 8 0 2.472605 0.209502 2.123746 16 8 0 4.285774 1.308139 -1.646502 17 8 0 -5.632509 1.321021 -0.907087 18 7 0 -6.716730 -3.047642 -0.094660 19 7 0 -3.933034 -0.107902 -0.360034 20 7 0 -6.188181 -0.867781 -0.539929 21 6 0 -0.487823 0.757157 1.670778 22 6 0 -2.987783 1.013007 -0.572203 23 6 0 -0.860307 1.417628 0.347120 24 6 0 -3.136318 2.167150 0.451933 25 6 0 -1.689580 2.692697 0.539989 26 6 0 -5.308537 0.160268 -0.619481 27 6 0 -5.770557 -2.076759 -0.191198 28 6 0 -3.513790 -1.353904 -0.012067 29 6 0 -4.402449 -2.378652 0.102789 30 1 0 3.535750 -0.090475 -2.485161 31 1 0 2.273589 -2.843663 1.025718 32 1 0 6.905450 0.787308 0.452662 33 1 0 3.738573 1.026689 1.457326 34 1 0 -4.760599 2.762958 -0.364748 35 1 0 -2.291763 4.010905 -0.703237 36 1 0 -7.640586 -2.824341 -0.438018 37 1 0 -6.454021 -4.019308 -0.037323 38 1 0 0.216278 1.378684 2.231413 39 1 0 -1.369943 0.567809 2.286950 40 1 0 -3.161740 1.392949 -1.585027 41 1 0 0.041372 1.637360 -0.232764 42 1 0 -3.454028 1.745223 1.419054 43 1 0 -1.489417 3.179169 1.507967 44 1 0 -2.449552 -1.461843 0.154086 45 1 0 -4.075727 -3.371050 0.388787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630792 0.0654663 0.0586507 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3814.4163265361 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31413072 A.U. after 11 cycles Convg = 0.8782D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000639899 RMS 0.000115218 Step number 81 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.48D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00222 0.00269 0.00384 0.00448 0.00504 Eigenvalues --- 0.00622 0.00949 0.01034 0.01199 0.01291 Eigenvalues --- 0.01809 0.02126 0.02376 0.02535 0.02562 Eigenvalues --- 0.02648 0.02847 0.02895 0.03122 0.03251 Eigenvalues --- 0.03520 0.03661 0.03769 0.04235 0.04436 Eigenvalues --- 0.04765 0.05224 0.05562 0.05757 0.05908 Eigenvalues --- 0.05976 0.06176 0.06234 0.06615 0.07219 Eigenvalues --- 0.07468 0.07855 0.08810 0.09194 0.11864 Eigenvalues --- 0.12024 0.12240 0.12989 0.14170 0.14651 Eigenvalues --- 0.15082 0.15225 0.15488 0.15705 0.15993 Eigenvalues --- 0.15998 0.16010 0.16082 0.16215 0.16641 Eigenvalues --- 0.16860 0.16942 0.17374 0.17881 0.18362 Eigenvalues --- 0.18934 0.19003 0.19303 0.20134 0.20585 Eigenvalues --- 0.21331 0.22238 0.22551 0.22954 0.23134 Eigenvalues --- 0.23924 0.24454 0.24980 0.25019 0.25481 Eigenvalues --- 0.25784 0.26603 0.27281 0.29245 0.29465 Eigenvalues --- 0.30064 0.30934 0.33797 0.33932 0.34074 Eigenvalues --- 0.34324 0.34358 0.34545 0.34591 0.37944 Eigenvalues --- 0.38891 0.40728 0.42268 0.44042 0.45360 Eigenvalues --- 0.47835 0.48455 0.49505 0.49854 0.51363 Eigenvalues --- 0.51868 0.52886 0.53402 0.56425 0.58434 Eigenvalues --- 0.60375 0.61066 0.61701 0.63989 0.67613 Eigenvalues --- 0.71440 0.72794 0.76273 0.77048 0.78300 Eigenvalues --- 0.79980 0.84225 0.89345 0.90581 0.93434 Eigenvalues --- 0.95443 0.97127 0.99084 0.99963 1.00276 Eigenvalues --- 1.02263 1.14590 2.08058 5.811821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.166 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42819 -0.15634 0.11311 -0.73275 0.12133 DIIS coeff's: 0.45855 -0.37033 -0.18991 0.41188 -0.17376 DIIS coeff's: 0.12208 -0.13504 0.18347 -0.72946 0.93747 DIIS coeff's: -0.17395 -0.19694 0.04388 -0.14278 0.49879 DIIS coeff's: -0.36918 0.00731 0.04394 0.01494 -0.05922 DIIS coeff's: 0.04090 -0.03123 0.02702 -0.00199 0.00410 DIIS coeff's: 0.00593 Cosine: 0.579 > 0.500 Length: 1.168 GDIIS step was calculated using 31 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00766794 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10539 -0.00064 -0.00106 -0.00026 -0.00132 3.10407 R2 3.07579 0.00035 -0.00003 0.00018 0.00015 3.07594 R3 2.96831 -0.00028 0.00019 -0.00005 0.00014 2.96845 R4 2.79391 0.00004 0.00005 0.00003 0.00007 2.79398 R5 3.10283 0.00014 -0.00043 0.00018 -0.00025 3.10259 R6 2.99458 -0.00003 0.00065 -0.00019 0.00046 2.99504 R7 2.98936 -0.00003 -0.00025 0.00005 -0.00019 2.98917 R8 2.81975 0.00002 -0.00011 0.00007 -0.00003 2.81972 R9 3.13649 -0.00024 -0.00103 0.00003 -0.00100 3.13549 R10 3.00960 -0.00012 0.00039 -0.00005 0.00035 3.00994 R11 2.97819 -0.00009 0.00043 -0.00021 0.00022 2.97841 R12 2.80659 0.00007 0.00009 0.00004 0.00013 2.80672 R13 2.74420 0.00014 0.00039 0.00004 0.00043 2.74463 R14 1.89216 0.00020 -0.00001 0.00011 0.00010 1.89226 R15 1.87751 0.00006 0.00024 0.00007 0.00031 1.87782 R16 1.83782 -0.00007 0.00008 -0.00012 -0.00004 1.83778 R17 1.90804 0.00002 -0.00004 0.00007 0.00003 1.90807 R18 2.64870 -0.00003 -0.00011 -0.00010 -0.00020 2.64850 R19 1.86650 -0.00004 0.00019 -0.00014 0.00005 1.86654 R20 2.66374 -0.00009 -0.00019 0.00003 -0.00016 2.66358 R21 1.84734 0.00002 -0.00005 0.00002 -0.00002 1.84732 R22 2.66562 -0.00008 -0.00017 0.00006 -0.00010 2.66553 R23 2.72300 0.00001 0.00003 -0.00001 0.00002 2.72302 R24 2.34130 -0.00017 0.00008 -0.00005 0.00003 2.34133 R25 2.56834 -0.00005 -0.00018 -0.00001 -0.00018 2.56816 R26 1.90972 -0.00004 -0.00006 -0.00000 -0.00007 1.90965 R27 1.90519 -0.00004 -0.00008 0.00001 -0.00008 1.90512 R28 2.79970 -0.00002 0.00014 -0.00015 -0.00000 2.79970 R29 2.69326 0.00004 -0.00037 0.00006 -0.00031 2.69295 R30 2.56987 0.00001 0.00007 0.00005 0.00012 2.56998 R31 2.56125 0.00001 -0.00001 0.00004 0.00003 2.56128 R32 2.50533 -0.00001 0.00001 -0.00002 -0.00002 2.50532 R33 2.88271 -0.00007 -0.00052 0.00026 -0.00026 2.88245 R34 2.06695 -0.00003 -0.00010 0.00004 -0.00006 2.06689 R35 2.06461 -0.00002 -0.00001 -0.00008 -0.00009 2.06452 R36 2.92936 0.00003 -0.00017 0.00014 -0.00003 2.92933 R37 2.07046 0.00000 0.00010 -0.00002 0.00008 2.07054 R38 2.89732 0.00006 0.00029 0.00001 0.00029 2.89761 R39 2.06800 0.00002 0.00001 0.00004 0.00005 2.06805 R40 2.91349 -0.00010 0.00001 -0.00005 -0.00004 2.91345 R41 2.08238 0.00003 0.00013 -0.00007 0.00006 2.08244 R42 2.08188 0.00002 0.00000 0.00005 0.00005 2.08193 R43 2.70520 -0.00002 -0.00003 0.00004 0.00001 2.70522 R44 2.57240 -0.00003 -0.00003 -0.00001 -0.00005 2.57235 R45 2.04567 -0.00006 -0.00013 0.00001 -0.00012 2.04555 R46 2.04701 -0.00002 -0.00001 -0.00001 -0.00002 2.04699 A1 1.78860 0.00003 -0.00068 0.00024 -0.00043 1.78817 A2 1.81037 -0.00005 0.00141 -0.00025 0.00116 1.81153 A3 1.93412 -0.00007 -0.00010 -0.00000 -0.00010 1.93402 A4 1.86720 0.00024 -0.00087 0.00034 -0.00054 1.86666 A5 1.95119 -0.00010 0.00087 -0.00029 0.00058 1.95177 A6 2.08481 -0.00004 -0.00064 0.00001 -0.00063 2.08419 A7 1.82415 0.00030 0.00054 0.00010 0.00063 1.82478 A8 1.82804 -0.00018 0.00013 0.00007 0.00018 1.82822 A9 1.92612 -0.00020 -0.00041 0.00010 -0.00031 1.92582 A10 1.79879 -0.00001 0.00036 -0.00029 0.00006 1.79885 A11 1.99997 -0.00003 -0.00018 0.00023 0.00005 2.00002 A12 2.06382 0.00013 -0.00028 -0.00019 -0.00046 2.06336 A13 1.82055 -0.00000 -0.00038 -0.00010 -0.00048 1.82008 A14 1.81103 -0.00011 0.00045 0.00017 0.00063 1.81166 A15 1.89618 0.00006 -0.00017 0.00012 -0.00004 1.89613 A16 1.81153 0.00002 -0.00004 0.00029 0.00026 1.81179 A17 1.97961 -0.00009 0.00050 -0.00000 0.00049 1.98010 A18 2.11703 0.00011 -0.00039 -0.00043 -0.00082 2.11621 A19 2.14566 -0.00020 0.00055 -0.00023 0.00032 2.14598 A20 2.15561 0.00030 0.00086 -0.00033 0.00052 2.15613 A21 2.13388 0.00005 0.00011 -0.00040 -0.00029 2.13359 A22 1.91272 0.00004 0.00023 -0.00035 -0.00012 1.91260 A23 1.97747 -0.00006 0.00045 -0.00008 0.00037 1.97784 A24 1.96976 -0.00012 -0.00055 -0.00018 -0.00073 1.96902 A25 2.01915 0.00030 0.00026 0.00063 0.00089 2.02004 A26 1.83390 0.00007 0.00027 -0.00001 0.00026 1.83416 A27 1.82885 -0.00003 -0.00009 -0.00005 -0.00014 1.82871 A28 1.94051 0.00002 0.00008 0.00002 0.00017 1.94068 A29 2.04255 -0.00000 0.00022 0.00003 0.00025 2.04280 A30 2.10727 0.00000 0.00028 0.00007 0.00035 2.10762 A31 2.06065 0.00001 0.00031 0.00003 0.00035 2.06100 A32 2.03458 0.00013 0.00022 -0.00002 0.00020 2.03478 A33 2.13313 -0.00012 -0.00015 0.00002 -0.00013 2.13300 A34 2.11357 -0.00002 -0.00006 0.00003 -0.00003 2.11354 A35 2.09750 0.00001 -0.00000 0.00002 0.00002 2.09752 A36 1.93491 -0.00012 0.00005 -0.00046 -0.00040 1.93451 A37 1.91212 0.00007 -0.00012 0.00007 -0.00003 1.91209 A38 1.82590 -0.00004 -0.00054 -0.00001 -0.00055 1.82534 A39 1.93469 0.00002 0.00018 0.00038 0.00057 1.93526 A40 1.94685 0.00008 0.00012 -0.00009 0.00002 1.94688 A41 1.90620 -0.00002 0.00024 0.00009 0.00034 1.90654 A42 1.89672 -0.00006 -0.00008 -0.00004 -0.00014 1.89658 A43 1.86075 -0.00003 -0.00024 -0.00018 -0.00038 1.86037 A44 1.93295 0.00004 0.00029 0.00013 0.00041 1.93336 A45 1.99057 0.00012 0.00033 0.00009 0.00041 1.99098 A46 1.86863 -0.00002 -0.00015 -0.00002 -0.00017 1.86846 A47 1.91488 -0.00005 -0.00013 0.00002 -0.00012 1.91476 A48 1.92155 -0.00001 -0.00042 -0.00023 -0.00065 1.92090 A49 1.85460 -0.00000 0.00004 0.00006 0.00012 1.85472 A50 1.87362 -0.00001 0.00035 -0.00003 0.00032 1.87394 A51 1.96382 0.00002 -0.00006 0.00014 0.00007 1.96389 A52 1.92361 0.00000 0.00047 -0.00020 0.00027 1.92389 A53 1.92339 -0.00000 -0.00039 0.00026 -0.00013 1.92326 A54 1.99801 0.00001 0.00032 0.00013 0.00043 1.99845 A55 1.90202 -0.00007 -0.00008 0.00003 -0.00007 1.90195 A56 1.95355 0.00005 0.00013 -0.00001 0.00012 1.95367 A57 1.77380 0.00006 -0.00001 0.00000 0.00002 1.77382 A58 1.89904 -0.00003 -0.00007 -0.00018 -0.00026 1.89878 A59 1.92937 -0.00003 -0.00031 0.00004 -0.00027 1.92910 A60 1.90056 0.00003 -0.00018 0.00017 -0.00002 1.90054 A61 1.91448 -0.00002 0.00006 -0.00002 0.00003 1.91451 A62 1.94208 0.00000 0.00010 -0.00009 0.00001 1.94209 A63 1.78941 -0.00004 0.00014 -0.00004 0.00013 1.78954 A64 1.96004 0.00001 -0.00003 0.00002 -0.00002 1.96002 A65 1.95109 0.00001 -0.00009 -0.00003 -0.00013 1.95097 A66 2.06112 -0.00001 0.00018 -0.00014 0.00004 2.06116 A67 2.15861 0.00003 -0.00025 0.00018 -0.00007 2.15854 A68 2.06345 -0.00002 0.00007 -0.00004 0.00003 2.06349 A69 2.03847 0.00000 0.00003 0.00003 0.00006 2.03853 A70 2.09450 -0.00001 0.00005 -0.00002 0.00003 2.09453 A71 2.15003 0.00000 -0.00008 -0.00000 -0.00008 2.14995 A72 2.10606 0.00002 0.00004 -0.00004 0.00000 2.10607 A73 2.01940 -0.00001 0.00002 -0.00001 0.00001 2.01941 A74 2.15770 -0.00000 -0.00006 0.00005 -0.00001 2.15769 A75 2.03512 0.00000 -0.00003 0.00003 0.00000 2.03512 A76 2.13611 0.00001 0.00002 0.00002 0.00004 2.13615 A77 2.11185 -0.00002 0.00001 -0.00005 -0.00005 2.11181 D1 -1.13751 0.00032 -0.00090 0.00038 -0.00051 -1.13802 D2 -3.07873 0.00006 -0.00017 0.00002 -0.00016 -3.07888 D3 0.94649 0.00019 -0.00030 0.00018 -0.00012 0.94637 D4 -1.07506 0.00029 -0.00108 0.00001 -0.00107 -1.07613 D5 0.82327 0.00033 -0.00010 -0.00006 -0.00016 0.82311 D6 3.13611 0.00040 -0.00100 0.00001 -0.00098 3.13513 D7 1.25483 -0.00002 0.00090 -0.00012 0.00078 1.25560 D8 -0.62820 -0.00012 0.00138 -0.00040 0.00098 -0.62722 D9 -2.86553 -0.00018 0.00152 -0.00033 0.00120 -2.86434 D10 -2.63633 0.00025 0.00430 0.00089 0.00519 -2.63115 D11 -0.75083 0.00029 0.00491 0.00062 0.00554 -0.74529 D12 1.48823 0.00021 0.00442 0.00050 0.00491 1.49313 D13 -1.63598 -0.00007 0.00392 -0.00056 0.00338 -1.63260 D14 2.74026 0.00002 0.00353 -0.00056 0.00295 2.74321 D15 0.47431 -0.00012 0.00370 -0.00024 0.00346 0.47777 D16 0.23394 -0.00027 -0.00774 -0.00058 -0.00832 0.22562 D17 2.13797 -0.00000 -0.00699 -0.00056 -0.00755 2.13042 D18 -1.91888 0.00005 -0.00712 -0.00064 -0.00775 -1.92663 D19 -2.52830 0.00042 -0.00326 -0.00033 -0.00359 -2.53189 D20 1.86277 0.00044 -0.00325 -0.00068 -0.00392 1.85885 D21 -0.41179 0.00035 -0.00296 -0.00033 -0.00330 -0.41509 D22 -1.39629 -0.00000 -0.01038 -0.00150 -0.01187 -1.40817 D23 0.49545 -0.00012 -0.01002 -0.00124 -0.01126 0.48418 D24 2.82676 -0.00002 -0.01019 -0.00158 -0.01177 2.81499 D25 -0.64291 0.00017 0.00543 0.00063 0.00606 -0.63685 D26 -2.54173 0.00021 0.00568 0.00058 0.00627 -2.53546 D27 1.49132 0.00023 0.00534 0.00066 0.00599 1.49731 D28 1.65757 -0.00006 -0.00421 0.00026 -0.00396 1.65361 D29 -0.48318 -0.00005 -0.00443 0.00004 -0.00438 -0.48756 D30 -2.52480 -0.00004 -0.00439 -0.00009 -0.00447 -2.52927 D31 0.76277 -0.00007 -0.00159 -0.00153 -0.00313 0.75964 D32 2.73508 -0.00004 -0.00148 -0.00144 -0.00291 2.73217 D33 -1.40863 -0.00008 -0.00185 -0.00138 -0.00323 -1.41186 D34 2.52261 -0.00003 -0.00063 0.00078 0.00016 2.52277 D35 0.57716 0.00001 -0.00074 0.00075 0.00000 0.57716 D36 -1.59095 0.00001 -0.00073 0.00086 0.00013 -1.59082 D37 -2.37124 -0.00006 -0.00279 -0.00063 -0.00342 -2.37466 D38 -0.21834 0.00003 -0.00258 -0.00065 -0.00323 -0.22157 D39 1.86395 -0.00002 -0.00272 -0.00065 -0.00337 1.86058 D40 1.96267 0.00001 0.00256 0.00063 0.00319 1.96586 D41 -0.16853 -0.00001 0.00285 0.00056 0.00341 -0.16512 D42 -2.22636 -0.00000 0.00310 0.00024 0.00335 -2.22301 D43 0.16957 -0.00001 -0.00111 -0.00035 -0.00146 0.16811 D44 -2.99218 -0.00001 -0.00083 -0.00033 -0.00117 -2.99334 D45 2.90311 0.00001 0.00115 0.00001 0.00117 2.90428 D46 -0.25863 0.00001 0.00143 0.00003 0.00146 -0.25717 D47 -3.00847 -0.00005 0.00053 -0.00004 0.00050 -3.00797 D48 1.20174 -0.00005 0.00068 0.00015 0.00082 1.20256 D49 -0.91991 -0.00004 0.00075 0.00008 0.00082 -0.91908 D50 0.06745 -0.00006 0.00085 0.00031 0.00118 0.06863 D51 -2.00552 -0.00006 0.00100 0.00050 0.00149 -2.00403 D52 2.15602 -0.00005 0.00107 0.00043 0.00150 2.15752 D53 -0.08871 0.00002 -0.00055 0.00005 -0.00050 -0.08920 D54 3.05121 -0.00009 -0.00081 -0.00030 -0.00112 3.05009 D55 3.11776 0.00003 -0.00086 -0.00029 -0.00115 3.11661 D56 -0.02551 -0.00008 -0.00113 -0.00065 -0.00178 -0.02729 D57 -3.07778 0.00003 0.00001 0.00012 0.00013 -3.07765 D58 0.05712 0.00002 0.00013 0.00004 0.00017 0.05730 D59 -0.00478 0.00003 0.00035 0.00048 0.00083 -0.00394 D60 3.13012 0.00002 0.00048 0.00040 0.00088 3.13101 D61 -3.11019 -0.00004 0.00080 0.00011 0.00091 -3.10928 D62 0.03318 0.00008 0.00109 0.00048 0.00157 0.03475 D63 3.10856 -0.00003 -0.00003 -0.00015 -0.00018 3.10837 D64 -0.01218 -0.00003 -0.00032 -0.00017 -0.00049 -0.01267 D65 0.90585 -0.00006 -0.00198 -0.00072 -0.00270 0.90314 D66 2.97101 -0.00006 -0.00224 -0.00071 -0.00295 2.96806 D67 -1.15778 -0.00004 -0.00245 -0.00042 -0.00287 -1.16065 D68 3.03344 -0.00004 -0.00194 -0.00068 -0.00263 3.03081 D69 -1.18458 -0.00004 -0.00220 -0.00067 -0.00288 -1.18746 D70 0.96982 -0.00003 -0.00241 -0.00039 -0.00280 0.96702 D71 -1.12146 0.00001 -0.00141 -0.00036 -0.00178 -1.12324 D72 0.94370 0.00001 -0.00168 -0.00036 -0.00203 0.94168 D73 3.09810 0.00002 -0.00188 -0.00007 -0.00195 3.09616 D74 2.55343 -0.00005 0.00131 0.00058 0.00189 2.55532 D75 0.50632 -0.00000 0.00127 0.00049 0.00176 0.50808 D76 -1.52969 0.00001 0.00165 0.00051 0.00217 -1.52753 D77 -1.63644 -0.00007 0.00124 0.00046 0.00170 -1.63473 D78 2.59963 -0.00002 0.00120 0.00037 0.00158 2.60121 D79 0.56362 -0.00001 0.00159 0.00040 0.00198 0.56560 D80 0.45944 -0.00005 0.00117 0.00051 0.00168 0.46112 D81 -1.58768 -0.00001 0.00113 0.00042 0.00155 -1.58613 D82 2.65950 0.00000 0.00152 0.00045 0.00196 2.66146 D83 -1.54734 0.00002 -0.00198 -0.00024 -0.00222 -1.54956 D84 0.48002 -0.00001 -0.00192 -0.00021 -0.00213 0.47789 D85 2.57686 -0.00002 -0.00196 -0.00025 -0.00221 2.57465 D86 2.63173 0.00002 -0.00145 -0.00008 -0.00153 2.63019 D87 -1.62410 -0.00000 -0.00139 -0.00005 -0.00144 -1.62554 D88 0.47274 -0.00001 -0.00143 -0.00010 -0.00153 0.47121 D89 0.47720 0.00001 -0.00173 -0.00011 -0.00184 0.47536 D90 2.50456 -0.00002 -0.00167 -0.00008 -0.00175 2.50282 D91 -1.68179 -0.00003 -0.00171 -0.00013 -0.00183 -1.68362 D92 -0.68183 0.00001 -0.00005 -0.00016 -0.00021 -0.68204 D93 -2.69914 0.00000 0.00006 -0.00033 -0.00027 -2.69941 D94 1.48101 0.00001 0.00006 -0.00032 -0.00026 1.48075 D95 1.43362 0.00002 0.00027 -0.00000 0.00027 1.43389 D96 -0.58369 0.00001 0.00038 -0.00017 0.00021 -0.58348 D97 -2.68672 0.00002 0.00038 -0.00016 0.00021 -2.68651 D98 -2.83578 0.00001 0.00005 -0.00019 -0.00013 -2.83591 D99 1.43010 -0.00000 0.00016 -0.00036 -0.00019 1.42990 D100 -0.67293 0.00001 0.00016 -0.00035 -0.00018 -0.67312 D101 -3.13805 -0.00002 -0.00075 -0.00004 -0.00079 -3.13884 D102 0.01900 -0.00000 -0.00075 0.00009 -0.00066 0.01834 D103 -0.01795 -0.00002 -0.00046 -0.00002 -0.00048 -0.01842 D104 3.13910 0.00000 -0.00045 0.00011 -0.00034 3.13875 D105 0.02546 0.00002 0.00042 -0.00014 0.00027 0.02574 D106 -3.13135 -0.00000 0.00041 -0.00027 0.00014 -3.13121 D107 -3.10889 0.00003 0.00028 -0.00006 0.00022 -3.10867 D108 0.01748 0.00001 0.00027 -0.00018 0.00009 0.01758 Item Value Threshold Converged? Maximum Force 0.000640 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.031419 0.010000 NO RMS Displacement 0.007684 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885795 0.000000 3 P 2.895984 4.031872 0.000000 4 O 1.642602 1.641818 3.283497 0.000000 5 O 1.627715 3.304678 1.659230 2.549671 0.000000 6 O 4.068020 1.584905 5.344658 2.552477 4.771851 7 O 1.570836 4.109706 3.218536 2.529035 2.570600 8 O 3.126194 1.581801 4.883390 2.553428 3.685872 9 O 4.045764 5.421142 1.592794 4.767114 2.567885 10 O 3.738256 3.652901 1.576108 3.538126 2.546525 11 O 8.679271 7.031274 9.226114 7.141727 9.426042 12 O 6.920396 5.667522 6.935503 5.485633 7.421624 13 O 5.340112 4.001911 6.591060 3.868422 6.357614 14 O 1.478513 3.309320 4.143260 2.570964 2.573932 15 O 3.589586 1.492131 3.564645 2.573940 3.305780 16 O 3.086645 4.516664 1.485251 3.356121 2.556243 17 O 9.312407 7.919130 10.571014 7.916381 10.415261 18 N 10.107521 8.796692 12.252015 9.022192 11.476606 19 N 7.331524 5.887820 8.893333 5.957282 8.503971 20 N 9.456407 8.073195 11.225797 8.188177 10.731860 21 C 5.087606 2.660403 5.792499 3.458534 5.610449 22 C 6.729808 5.341078 7.906644 5.277322 7.753924 23 C 5.203450 3.494916 5.860133 3.604219 5.877362 24 C 7.493495 5.702503 8.215565 5.918949 8.268267 25 C 6.649162 4.896465 6.941761 5.070841 7.197460 26 C 8.714900 7.303015 10.243909 7.361612 9.903686 27 C 9.057460 7.698122 11.065218 7.885385 10.387594 28 C 6.819019 5.380205 8.706953 5.551695 8.076408 29 C 7.761135 6.391340 9.855486 6.622449 9.085668 30 H 2.127123 4.341128 2.655226 2.789791 2.570033 31 H 2.557483 2.175802 4.721644 2.501342 3.301483 32 H 4.531980 5.551060 2.164288 5.170635 2.929704 33 H 3.511895 2.757516 2.210398 2.975176 2.622429 34 H 9.088923 7.532728 9.874413 7.590713 9.967103 35 H 7.823194 6.546433 7.900780 6.386488 8.380713 36 H 10.968094 9.688296 13.064286 9.866909 12.345720 37 H 10.051345 8.844475 12.349619 9.078611 11.452784 38 H 5.250283 2.741427 5.424538 3.689540 5.448825 39 H 6.001419 3.443139 6.845629 4.398476 6.581635 40 H 7.057336 6.050170 8.179950 5.720821 8.120905 41 H 4.547685 3.319834 4.951481 3.047808 5.127834 42 H 7.810406 5.703615 8.622550 6.199619 8.561596 43 H 7.101218 5.065211 7.105359 5.503235 7.449474 44 H 5.795248 4.332932 7.723368 4.527185 7.032922 45 H 7.664093 6.364645 9.940398 6.662409 9.010476 6 7 8 9 10 6 O 0.000000 7 O 5.005775 0.000000 8 O 2.479435 4.569678 0.000000 9 O 6.831871 4.279847 6.049776 0.000000 10 O 4.898194 4.421932 4.680706 2.493878 0.000000 11 O 5.719403 8.704531 8.179906 10.763385 8.773899 12 O 4.824860 6.816440 7.093171 8.407361 6.552164 13 O 2.798579 5.498322 4.988347 8.183202 6.448896 14 O 4.419960 2.633410 2.788437 5.050824 4.858821 15 O 2.589735 4.777918 2.638338 4.818879 2.652367 16 O 5.543890 2.691392 5.536582 2.574084 2.668125 17 O 6.469109 9.272898 8.695662 12.157181 10.364060 18 N 7.415584 10.387201 8.755394 13.782144 12.170154 19 N 4.436119 7.492183 6.500522 10.481503 8.728350 20 N 6.596746 9.581600 8.442984 12.806313 11.088747 21 C 1.452393 5.812009 3.841449 7.309968 5.130618 22 C 4.002708 6.786115 6.277337 9.496801 7.713237 23 C 2.451996 5.509834 4.795315 7.435150 5.454708 24 C 4.338680 7.673490 6.799362 9.779882 7.750243 25 C 3.814395 6.841874 6.227366 8.467971 6.394921 26 C 5.828136 8.786098 7.897429 11.834299 10.072548 27 C 6.276985 9.308061 7.828167 12.617253 10.962771 28 C 3.972497 7.150739 5.686395 10.264079 8.587984 29 C 5.035234 8.130910 6.426282 11.383004 9.766420 30 H 5.251571 1.001339 5.068042 3.733072 3.933823 31 H 3.187056 4.006127 0.993700 5.796763 4.829987 32 H 7.014735 5.021708 6.090922 0.972513 2.494331 33 H 3.975256 4.425535 3.860518 3.356629 1.009707 34 H 6.151495 9.066914 8.566592 11.433664 9.512375 35 H 5.582307 7.667675 7.924166 9.364315 7.521333 36 H 8.279037 11.167874 9.714112 14.608642 12.988958 37 H 7.556030 10.386255 8.625465 13.841152 12.317919 38 H 2.090250 6.049721 4.057765 6.860021 4.512725 39 H 2.025366 6.773462 4.334250 8.343022 6.123467 40 H 4.854858 6.867412 7.031324 9.748821 8.133136 41 H 2.764753 4.698728 4.755661 6.521855 4.683638 42 H 4.226243 8.185711 6.659250 10.178601 8.030758 43 H 4.056227 7.448688 6.417334 8.567804 6.325644 44 H 2.992852 6.237164 4.623267 9.264032 7.616393 45 H 5.141936 8.150769 6.132374 11.414789 9.884847 11 12 13 14 15 11 O 0.000000 12 O 2.626732 0.000000 13 O 3.570431 3.056444 0.000000 14 O 9.455954 7.985683 5.958594 0.000000 15 O 7.413622 5.798697 4.879168 4.247225 0.000000 16 O 8.650278 6.262257 6.131553 4.521562 4.330474 17 O 2.683704 4.774063 4.067589 9.781531 8.725079 18 N 6.832450 8.476813 6.191287 9.891074 10.001528 19 N 3.340794 4.447962 2.349946 7.649247 6.877766 20 N 4.674758 6.500843 4.727456 9.578470 9.126824 21 C 4.567323 3.696810 2.431200 5.695283 3.045472 22 C 2.483796 2.990289 1.410537 7.318833 6.140517 23 C 3.607316 2.395308 1.440960 6.024164 3.963994 24 C 1.401526 2.414176 2.375128 8.191696 6.172966 25 C 2.397139 1.409505 2.380209 7.540307 5.100310 26 C 3.391731 5.159060 3.659798 9.023763 8.251570 27 C 5.587176 7.125954 4.861159 8.984431 8.864086 28 C 4.586191 5.369281 2.665757 6.892853 6.545517 29 C 5.604168 6.677124 4.022575 7.620930 7.620211 30 H 8.576832 6.472567 5.621046 3.437538 4.740737 31 H 8.748762 7.565770 5.378657 1.877141 3.253296 32 H 11.158205 8.852295 8.622801 5.389899 4.770586 33 H 8.147792 6.104412 5.752120 4.520566 1.647096 34 H 0.987733 3.423467 3.815551 9.773899 8.064941 35 H 2.005108 0.977559 3.552383 8.850170 6.718626 36 H 7.075816 8.909237 6.844281 10.801964 10.867510 37 H 7.642091 9.111063 6.609066 9.690214 10.113493 38 H 5.076921 3.896459 3.381005 5.972986 2.545476 39 H 4.341221 4.118851 2.744914 6.442531 3.864835 40 H 2.566832 2.968009 2.070370 7.731587 6.843939 41 H 4.321131 2.450071 2.053170 5.570738 3.671989 42 H 2.081494 3.348641 2.849580 8.371792 6.165847 43 H 2.889522 2.080213 3.298104 7.994390 4.994028 44 H 4.914617 5.178678 2.214602 5.860852 5.557566 45 H 6.589867 7.482733 4.652068 7.320568 7.663465 16 17 18 19 20 16 O 0.000000 17 O 9.946272 0.000000 18 N 11.932401 4.573840 0.000000 19 N 8.439959 2.286663 4.057200 0.000000 20 N 10.753315 2.287870 2.286745 2.386412 0.000000 21 C 5.849370 5.785193 7.515111 4.095127 6.331191 22 C 7.360951 2.683737 5.533622 1.481537 3.712238 23 C 5.528501 4.935928 7.379697 3.503971 5.866351 24 C 7.768863 2.966623 6.350121 2.543924 4.418070 25 C 6.523227 4.418882 7.658075 3.700146 5.838977 26 C 9.717187 1.238977 3.542427 1.425049 1.355370 27 C 10.708864 3.475110 1.359013 2.698423 1.325756 28 C 8.403362 3.527728 3.624046 1.359977 2.768900 29 C 9.598998 4.027406 2.417055 2.364533 2.425778 30 H 1.794000 9.396436 10.921068 7.754894 9.932800 31 H 5.331876 9.131241 9.050762 6.911572 8.817415 32 H 3.395967 12.619705 14.156164 10.901851 13.230146 33 H 3.166510 9.670653 11.328003 7.965090 10.301968 34 H 9.256122 1.770457 6.136857 2.987034 3.905367 35 H 7.182778 4.292714 8.352523 4.446786 6.245066 36 H 12.676659 4.630022 1.010542 4.596886 2.438934 37 H 12.093339 5.472852 1.008146 4.664720 3.202527 38 H 5.633617 6.642578 8.554879 5.117106 7.337239 39 H 6.938845 5.385036 6.888625 3.751733 5.775896 40 H 7.446654 2.562773 5.879842 2.085105 3.918894 41 H 4.494571 5.721489 8.225053 4.342759 6.721297 42 H 8.345538 3.218055 5.994661 2.613960 4.262295 43 H 6.857104 5.144056 8.288508 4.502463 6.532555 44 H 7.504997 4.358983 4.558949 2.073218 3.848467 45 H 9.795740 5.110536 2.704306 3.351014 3.404570 21 22 23 24 25 21 C 0.000000 22 C 3.369552 0.000000 23 C 1.525326 2.352768 0.000000 24 C 3.239670 1.550133 2.398763 0.000000 25 C 2.543534 2.396578 1.533348 1.541730 0.000000 26 C 5.374216 2.472923 4.723599 3.146421 4.567357 27 C 6.282475 4.175613 6.052521 5.037017 6.320672 28 C 4.058709 2.488477 3.855259 3.571170 4.473473 29 C 5.259435 3.736303 5.199636 4.731723 5.768705 30 H 5.848350 6.878007 5.441327 7.626910 6.647899 31 H 4.581749 6.705124 5.327410 7.389093 6.821654 32 H 7.494411 9.945390 7.792419 10.138486 8.808793 33 H 4.244129 7.025198 4.748843 7.046090 5.758232 34 H 5.141639 2.499093 4.186416 1.913281 3.201788 35 H 4.413085 3.080541 3.142863 2.333722 1.909246 36 H 8.278232 6.032612 8.038203 6.783188 8.174979 37 H 7.836418 6.133994 7.812006 7.037631 8.252470 38 H 1.093752 4.275046 2.170772 3.879673 2.868875 39 H 1.092499 3.317699 2.178131 3.008880 2.768525 40 H 4.260772 1.095684 3.003961 2.179207 2.892592 41 H 2.163032 3.110508 1.094365 3.293171 2.169639 42 H 3.137747 2.172057 2.825485 1.101980 2.186984 43 H 2.625757 3.356171 2.201589 2.202560 1.101709 44 H 3.329600 2.634683 3.295855 3.704343 4.241137 45 H 5.621693 4.618032 5.769895 5.617291 6.518670 26 27 28 29 30 26 C 0.000000 27 C 2.324060 0.000000 28 C 2.425336 2.376455 0.000000 29 C 2.790770 1.431540 1.361230 0.000000 30 H 9.029536 9.775664 7.568212 8.647338 0.000000 31 H 8.308107 8.160124 6.054029 6.744234 4.635252 32 H 12.272951 13.005978 10.642407 11.742483 4.559383 33 H 9.323408 10.137652 7.772126 8.926956 4.100557 34 H 2.671749 4.946777 4.315015 5.174458 9.016462 35 H 4.891564 7.029779 5.545523 6.777120 7.342237 36 H 3.792121 2.029030 4.401631 3.313173 11.671214 37 H 4.372785 2.065097 3.968682 2.630746 10.996943 38 H 6.340320 7.330821 5.143176 6.327907 5.955381 39 H 4.918356 5.709068 3.689882 4.765797 6.877040 40 H 2.656790 4.559121 3.185240 4.314498 6.905203 41 H 5.563062 6.898098 4.652567 6.000287 4.502043 42 H 3.181621 4.752374 3.413353 4.431563 8.210542 43 H 5.313947 6.990191 5.192360 6.431150 7.206641 44 H 3.376726 3.394977 1.082460 2.157918 6.678135 45 H 3.873756 2.210003 2.131918 1.083221 8.764076 31 32 33 34 35 31 H 0.000000 32 H 5.912068 0.000000 33 H 4.157881 3.327258 0.000000 34 H 9.092495 11.860649 8.867614 0.000000 35 H 8.409220 9.818043 7.071638 2.785337 0.000000 36 H 10.009771 15.007696 12.161838 6.286506 8.682711 37 H 8.858790 14.199102 11.469957 6.997986 9.069010 38 H 4.849822 6.949905 3.629980 5.784656 4.673369 39 H 5.146958 8.480782 5.200441 4.834276 4.651887 40 H 7.355885 10.282591 7.546164 2.432983 2.895673 41 H 5.157697 6.950553 4.110887 4.932228 3.360697 42 H 7.343429 10.451937 7.235293 2.435596 3.314674 43 H 7.116964 8.801733 5.665450 3.792169 2.494792 44 H 4.986430 9.621563 6.793689 4.842234 5.542114 45 H 6.392155 11.736315 9.028580 6.216998 7.672530 36 37 38 39 40 36 H 0.000000 37 H 1.731138 0.000000 38 H 9.308657 8.881853 0.000000 39 H 7.641293 7.239451 1.782479 0.000000 40 H 6.257513 6.521290 5.097030 4.347272 0.000000 41 H 8.886374 8.616447 2.483520 3.079731 3.482673 42 H 6.472559 6.661164 3.780725 2.547555 3.038923 43 H 8.814957 8.881545 2.586106 2.725348 3.943068 44 H 5.399398 4.755304 4.416702 3.138955 3.418526 45 H 3.700222 2.501748 6.665867 5.147893 5.237439 41 42 43 44 45 41 H 0.000000 42 H 3.867317 0.000000 43 H 2.784740 2.433561 0.000000 44 H 3.996744 3.588403 4.928324 0.000000 45 H 6.514816 5.255101 7.131128 2.518728 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.244917 -1.510647 -0.924220 2 15 0 1.658935 -0.775604 1.371904 3 15 0 4.917758 0.796119 -0.407350 4 8 0 1.997831 -0.695466 -0.232557 5 8 0 4.544844 -0.811746 -0.237792 6 8 0 0.093218 -0.546114 1.460157 7 8 0 3.211996 -1.043457 -2.423612 8 8 0 1.817499 -2.305529 1.741062 9 8 0 6.509882 0.828930 -0.439879 10 8 0 4.557341 1.415714 0.996331 11 8 0 -3.976723 3.208493 0.028346 12 8 0 -1.437286 3.570601 -0.537213 13 8 0 -1.667657 0.524626 -0.433222 14 8 0 3.167129 -2.953585 -0.611363 15 8 0 2.475933 0.220319 2.124968 16 8 0 4.290539 1.299819 -1.655890 17 8 0 -5.628194 1.315791 -0.916422 18 7 0 -6.710088 -3.052120 -0.097354 19 7 0 -3.929215 -0.109455 -0.358776 20 7 0 -6.182399 -0.872909 -0.546558 21 6 0 -0.486370 0.767727 1.677749 22 6 0 -2.984259 1.011775 -0.570556 23 6 0 -0.859129 1.422766 0.351629 24 6 0 -3.136857 2.168668 0.449848 25 6 0 -1.691227 2.696947 0.539331 26 6 0 -5.303838 0.156211 -0.624476 27 6 0 -5.764909 -2.080212 -0.191946 28 6 0 -3.509980 -1.353766 -0.004560 29 6 0 -4.397838 -2.379238 0.109729 30 1 0 3.527985 -0.095384 -2.486768 31 1 0 2.267363 -2.836756 1.031935 32 1 0 6.906265 0.781375 0.446914 33 1 0 3.743736 1.027511 1.451141 34 1 0 -4.759359 2.759865 -0.373934 35 1 0 -2.293240 4.010642 -0.708470 36 1 0 -7.632857 -2.831031 -0.444935 37 1 0 -6.446588 -4.023198 -0.034640 38 1 0 0.218269 1.390828 2.235893 39 1 0 -1.368326 0.580589 2.294748 40 1 0 -3.155245 1.388890 -1.584987 41 1 0 0.042403 1.642359 -0.228590 42 1 0 -3.455443 1.748734 1.417586 43 1 0 -1.493958 3.186407 1.506428 44 1 0 -2.446457 -1.459755 0.166915 45 1 0 -4.071153 -3.370163 0.400786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628596 0.0655266 0.0587241 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3814.9883725816 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31413723 A.U. after 10 cycles Convg = 0.3608D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000518709 RMS 0.000107048 Step number 82 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 3.43D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00230 0.00264 0.00373 0.00444 0.00475 Eigenvalues --- 0.00580 0.00944 0.01034 0.01175 0.01250 Eigenvalues --- 0.01764 0.02113 0.02352 0.02529 0.02559 Eigenvalues --- 0.02647 0.02837 0.02896 0.03119 0.03248 Eigenvalues --- 0.03519 0.03685 0.03764 0.04223 0.04436 Eigenvalues --- 0.04746 0.05220 0.05555 0.05731 0.05912 Eigenvalues --- 0.05941 0.06166 0.06232 0.06602 0.07198 Eigenvalues --- 0.07433 0.07833 0.08725 0.09190 0.11896 Eigenvalues --- 0.12018 0.12238 0.13011 0.14151 0.14643 Eigenvalues --- 0.15002 0.15102 0.15481 0.15677 0.15987 Eigenvalues --- 0.15997 0.16004 0.16069 0.16176 0.16644 Eigenvalues --- 0.16869 0.16940 0.17378 0.17913 0.18381 Eigenvalues --- 0.18885 0.18958 0.19340 0.20115 0.20593 Eigenvalues --- 0.21236 0.22243 0.22595 0.22897 0.23121 Eigenvalues --- 0.23947 0.24482 0.24978 0.24990 0.25661 Eigenvalues --- 0.25781 0.26569 0.27230 0.29332 0.29457 Eigenvalues --- 0.30017 0.30922 0.33804 0.33866 0.34075 Eigenvalues --- 0.34317 0.34356 0.34534 0.34589 0.37994 Eigenvalues --- 0.38850 0.40707 0.42551 0.44073 0.45249 Eigenvalues --- 0.47445 0.48435 0.49497 0.49536 0.51018 Eigenvalues --- 0.51705 0.52868 0.53346 0.56340 0.58426 Eigenvalues --- 0.60318 0.61066 0.61607 0.63312 0.67595 Eigenvalues --- 0.71434 0.73853 0.74233 0.76949 0.78323 Eigenvalues --- 0.79788 0.83541 0.89622 0.89895 0.93928 Eigenvalues --- 0.95421 0.97163 0.99039 0.99930 1.00257 Eigenvalues --- 1.02350 1.14584 2.04325 5.621491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.76601 -0.52868 -0.48261 -0.43170 0.75460 DIIS coeff's: 0.24067 -0.33966 0.30795 -0.43933 0.41128 DIIS coeff's: -0.21402 -0.01013 -0.07176 0.03025 0.10755 DIIS coeff's: 0.24694 -0.37256 0.03441 0.06415 -0.17175 DIIS coeff's: 0.22262 -0.06576 -0.00765 -0.07152 0.05752 DIIS coeff's: -0.04650 0.00627 0.01332 -0.01953 0.00847 DIIS coeff's: 0.00099 -0.00061 0.00076 Cosine: 0.703 > 0.500 Length: 3.028 GDIIS step was calculated using 33 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.03450962 RMS(Int)= 0.00016698 Iteration 2 RMS(Cart)= 0.00089951 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10407 -0.00032 -0.00109 0.00001 -0.00108 3.10298 R2 3.07594 0.00035 0.00042 0.00018 0.00060 3.07654 R3 2.96845 -0.00037 -0.00045 0.00000 -0.00044 2.96801 R4 2.79398 0.00004 0.00027 -0.00001 0.00026 2.79425 R5 3.10259 0.00031 0.00150 0.00017 0.00166 3.10425 R6 2.99504 -0.00018 -0.00023 -0.00008 -0.00031 2.99473 R7 2.98917 0.00000 -0.00072 0.00002 -0.00070 2.98847 R8 2.81972 0.00003 0.00001 0.00005 0.00006 2.81978 R9 3.13549 -0.00002 0.00008 0.00008 0.00016 3.13565 R10 3.00994 -0.00021 -0.00028 0.00007 -0.00021 3.00973 R11 2.97841 -0.00014 -0.00053 -0.00010 -0.00063 2.97778 R12 2.80672 0.00005 0.00018 0.00002 0.00020 2.80692 R13 2.74463 0.00010 0.00029 0.00005 0.00034 2.74496 R14 1.89226 0.00024 0.00049 0.00009 0.00058 1.89284 R15 1.87782 0.00001 0.00057 0.00002 0.00059 1.87841 R16 1.83778 -0.00006 -0.00011 0.00004 -0.00007 1.83771 R17 1.90807 0.00007 0.00016 0.00019 0.00035 1.90842 R18 2.64850 0.00003 -0.00002 0.00000 -0.00001 2.64849 R19 1.86654 -0.00004 -0.00007 -0.00001 -0.00007 1.86647 R20 2.66358 -0.00003 -0.00013 -0.00001 -0.00014 2.66344 R21 1.84732 0.00005 0.00004 0.00001 0.00005 1.84736 R22 2.66553 -0.00007 -0.00017 -0.00000 -0.00018 2.66535 R23 2.72302 0.00002 -0.00004 -0.00001 -0.00006 2.72296 R24 2.34133 -0.00015 -0.00008 -0.00003 -0.00011 2.34121 R25 2.56816 -0.00002 -0.00002 0.00003 0.00001 2.56818 R26 1.90965 -0.00002 -0.00003 0.00003 0.00001 1.90966 R27 1.90512 -0.00002 -0.00002 0.00003 0.00001 1.90513 R28 2.79970 -0.00010 -0.00002 -0.00004 -0.00006 2.79964 R29 2.69295 0.00009 -0.00003 0.00016 0.00014 2.69309 R30 2.56998 -0.00002 -0.00001 0.00001 0.00000 2.56999 R31 2.56128 0.00000 -0.00003 0.00003 -0.00001 2.56127 R32 2.50532 0.00000 0.00001 -0.00002 -0.00001 2.50530 R33 2.88245 0.00002 0.00028 0.00002 0.00031 2.88275 R34 2.06689 -0.00002 -0.00002 -0.00003 -0.00005 2.06684 R35 2.06452 -0.00000 -0.00024 0.00002 -0.00022 2.06430 R36 2.92933 -0.00002 0.00025 -0.00008 0.00017 2.92950 R37 2.07054 -0.00001 0.00002 -0.00002 -0.00000 2.07054 R38 2.89761 0.00002 0.00010 -0.00013 -0.00003 2.89758 R39 2.06805 0.00000 0.00007 -0.00001 0.00005 2.06811 R40 2.91345 -0.00008 -0.00008 0.00006 -0.00001 2.91343 R41 2.08244 0.00002 -0.00004 0.00006 0.00001 2.08245 R42 2.08193 0.00001 0.00006 0.00000 0.00006 2.08199 R43 2.70522 0.00001 -0.00001 0.00002 0.00001 2.70523 R44 2.57235 -0.00003 0.00000 -0.00001 -0.00000 2.57235 R45 2.04555 -0.00002 -0.00009 0.00009 -0.00000 2.04555 R46 2.04699 -0.00001 -0.00004 0.00005 0.00001 2.04700 A1 1.78817 -0.00002 -0.00053 -0.00001 -0.00054 1.78763 A2 1.81153 -0.00013 0.00073 0.00012 0.00085 1.81239 A3 1.93402 -0.00001 -0.00032 -0.00003 -0.00036 1.93366 A4 1.86666 0.00031 0.00053 -0.00003 0.00049 1.86715 A5 1.95177 -0.00015 -0.00043 0.00000 -0.00044 1.95133 A6 2.08419 -0.00000 0.00003 -0.00003 -0.00001 2.08418 A7 1.82478 0.00021 0.00277 -0.00004 0.00274 1.82752 A8 1.82822 -0.00012 0.00006 -0.00009 -0.00001 1.82820 A9 1.92582 -0.00022 -0.00146 0.00006 -0.00140 1.92441 A10 1.79885 0.00005 -0.00135 0.00006 -0.00129 1.79756 A11 2.00002 -0.00004 -0.00048 -0.00008 -0.00056 1.99945 A12 2.06336 0.00014 0.00082 0.00007 0.00088 2.06424 A13 1.82008 0.00001 0.00002 0.00003 0.00005 1.82013 A14 1.81166 -0.00001 0.00042 -0.00001 0.00041 1.81207 A15 1.89613 0.00002 -0.00012 0.00014 0.00001 1.89615 A16 1.81179 -0.00008 0.00023 -0.00020 0.00003 1.81182 A17 1.98010 -0.00008 -0.00035 0.00006 -0.00029 1.97981 A18 2.11621 0.00014 -0.00012 -0.00002 -0.00014 2.11607 A19 2.14598 -0.00013 -0.00062 -0.00002 -0.00065 2.14533 A20 2.15613 0.00019 -0.00038 -0.00018 -0.00056 2.15558 A21 2.13359 0.00001 0.00007 -0.00008 -0.00001 2.13359 A22 1.91260 0.00010 -0.00019 0.00002 -0.00016 1.91243 A23 1.97784 -0.00003 0.00051 -0.00007 0.00044 1.97828 A24 1.96902 -0.00009 -0.00022 -0.00015 -0.00037 1.96866 A25 2.02004 0.00036 0.00048 -0.00005 0.00043 2.02047 A26 1.83416 0.00007 0.00017 -0.00005 0.00011 1.83427 A27 1.82871 -0.00001 -0.00002 -0.00005 -0.00007 1.82864 A28 1.94068 -0.00002 0.00020 -0.00010 0.00001 1.94069 A29 2.04280 -0.00000 -0.00009 -0.00000 -0.00009 2.04271 A30 2.10762 0.00000 -0.00009 0.00003 -0.00006 2.10757 A31 2.06100 0.00000 -0.00009 0.00003 -0.00006 2.06094 A32 2.03478 0.00001 -0.00001 0.00003 0.00001 2.03479 A33 2.13300 -0.00003 -0.00005 -0.00001 -0.00006 2.13294 A34 2.11354 0.00002 0.00003 -0.00001 0.00003 2.11357 A35 2.09752 -0.00001 0.00008 -0.00007 0.00001 2.09753 A36 1.93451 0.00003 0.00174 0.00009 0.00182 1.93633 A37 1.91209 0.00001 -0.00014 0.00002 -0.00015 1.91194 A38 1.82534 -0.00004 -0.00253 -0.00005 -0.00258 1.82276 A39 1.93526 -0.00003 0.00048 0.00003 0.00049 1.93575 A40 1.94688 0.00004 0.00021 -0.00011 0.00012 1.94700 A41 1.90654 -0.00001 0.00011 0.00002 0.00012 1.90666 A42 1.89658 -0.00004 0.00007 -0.00005 0.00003 1.89662 A43 1.86037 0.00001 0.00005 0.00005 0.00006 1.86044 A44 1.93336 0.00003 0.00014 -0.00013 0.00003 1.93339 A45 1.99098 0.00004 -0.00016 0.00011 -0.00004 1.99095 A46 1.86846 -0.00001 -0.00014 0.00005 -0.00009 1.86837 A47 1.91476 -0.00003 0.00005 -0.00005 0.00001 1.91477 A48 1.92090 0.00002 -0.00019 -0.00020 -0.00038 1.92052 A49 1.85472 0.00000 0.00002 0.00010 0.00009 1.85481 A50 1.87394 -0.00002 -0.00025 0.00018 -0.00006 1.87388 A51 1.96389 0.00000 0.00005 0.00008 0.00015 1.96404 A52 1.92389 0.00000 0.00052 -0.00014 0.00038 1.92426 A53 1.92326 -0.00001 -0.00018 -0.00002 -0.00020 1.92306 A54 1.99845 -0.00002 0.00003 -0.00012 -0.00008 1.99837 A55 1.90195 -0.00003 -0.00005 0.00004 -0.00000 1.90194 A56 1.95367 0.00004 0.00003 -0.00005 -0.00003 1.95364 A57 1.77382 0.00003 0.00014 0.00003 0.00014 1.77395 A58 1.89878 -0.00000 -0.00014 0.00017 0.00003 1.89882 A59 1.92910 -0.00001 0.00000 -0.00006 -0.00005 1.92905 A60 1.90054 0.00004 0.00021 0.00003 0.00025 1.90079 A61 1.91451 -0.00002 0.00007 0.00002 0.00010 1.91461 A62 1.94209 0.00001 -0.00001 0.00015 0.00014 1.94222 A63 1.78954 -0.00003 -0.00002 -0.00010 -0.00014 1.78939 A64 1.96002 -0.00000 -0.00019 -0.00009 -0.00027 1.95975 A65 1.95097 0.00000 -0.00005 -0.00003 -0.00008 1.95089 A66 2.06116 -0.00004 -0.00016 0.00016 -0.00001 2.06114 A67 2.15854 0.00007 0.00025 -0.00016 0.00008 2.15861 A68 2.06349 -0.00003 -0.00007 0.00000 -0.00007 2.06342 A69 2.03853 -0.00001 0.00004 -0.00006 -0.00002 2.03851 A70 2.09453 -0.00001 0.00002 -0.00003 -0.00001 2.09452 A71 2.14995 0.00002 -0.00006 0.00009 0.00003 2.14998 A72 2.10607 -0.00001 -0.00001 -0.00001 -0.00002 2.10604 A73 2.01941 -0.00000 -0.00005 -0.00000 -0.00006 2.01936 A74 2.15769 0.00001 0.00007 0.00001 0.00008 2.15776 A75 2.03512 0.00001 0.00001 -0.00001 -0.00000 2.03512 A76 2.13615 0.00001 0.00006 -0.00004 0.00002 2.13617 A77 2.11181 -0.00001 -0.00008 0.00005 -0.00002 2.11178 D1 -1.13802 0.00032 0.00281 -0.00000 0.00280 -1.13522 D2 -3.07888 0.00003 0.00218 -0.00000 0.00217 -3.07671 D3 0.94637 0.00014 0.00183 -0.00002 0.00182 0.94819 D4 -1.07613 0.00034 -0.00262 0.00013 -0.00248 -1.07861 D5 0.82311 0.00029 -0.00181 0.00024 -0.00159 0.82153 D6 3.13513 0.00043 -0.00171 0.00017 -0.00154 3.13359 D7 1.25560 -0.00003 -0.00074 -0.00064 -0.00138 1.25422 D8 -0.62722 -0.00007 -0.00064 -0.00067 -0.00131 -0.62852 D9 -2.86434 -0.00015 -0.00052 -0.00061 -0.00114 -2.86548 D10 -2.63115 0.00012 0.00681 -0.00009 0.00672 -2.62443 D11 -0.74529 0.00021 0.00635 -0.00007 0.00629 -0.73900 D12 1.49313 0.00016 0.00650 -0.00001 0.00649 1.49962 D13 -1.63260 -0.00002 0.03601 -0.00041 0.03559 -1.59701 D14 2.74321 0.00002 0.03546 -0.00033 0.03515 2.77835 D15 0.47777 -0.00017 0.03584 -0.00042 0.03541 0.51318 D16 0.22562 -0.00023 -0.01169 -0.00004 -0.01171 0.21391 D17 2.13042 -0.00002 -0.00912 -0.00008 -0.00920 2.12122 D18 -1.92663 0.00007 -0.01035 -0.00009 -0.01044 -1.93707 D19 -2.53189 0.00043 0.00253 -0.00004 0.00249 -2.52939 D20 1.85885 0.00052 0.00213 0.00017 0.00230 1.86115 D21 -0.41509 0.00035 0.00207 0.00012 0.00219 -0.41291 D22 -1.40817 -0.00001 -0.00339 -0.00062 -0.00401 -1.41218 D23 0.48418 -0.00005 -0.00285 -0.00069 -0.00353 0.48065 D24 2.81499 0.00000 -0.00307 -0.00084 -0.00391 2.81107 D25 -0.63685 0.00011 0.00068 -0.00013 0.00054 -0.63631 D26 -2.53546 0.00014 0.00042 -0.00010 0.00033 -2.53512 D27 1.49731 0.00022 0.00079 0.00004 0.00083 1.49814 D28 1.65361 -0.00006 -0.04596 0.00018 -0.04576 1.60785 D29 -0.48756 -0.00004 -0.04757 0.00007 -0.04749 -0.53505 D30 -2.52927 -0.00001 -0.04623 0.00007 -0.04619 -2.57546 D31 0.75964 -0.00003 -0.00044 0.00021 -0.00022 0.75941 D32 2.73217 -0.00003 -0.00028 0.00019 -0.00010 2.73207 D33 -1.41186 -0.00004 -0.00029 0.00011 -0.00018 -1.41204 D34 2.52277 -0.00002 -0.00084 0.00032 -0.00054 2.52223 D35 0.57716 0.00001 -0.00096 0.00040 -0.00055 0.57661 D36 -1.59082 0.00001 -0.00094 0.00032 -0.00061 -1.59143 D37 -2.37466 -0.00002 0.00093 0.00009 0.00102 -2.37364 D38 -0.22157 0.00001 0.00080 0.00022 0.00104 -0.22053 D39 1.86058 -0.00001 0.00097 0.00013 0.00110 1.86168 D40 1.96586 0.00000 -0.00069 -0.00022 -0.00091 1.96495 D41 -0.16512 -0.00001 -0.00065 -0.00027 -0.00092 -0.16605 D42 -2.22301 0.00000 -0.00033 -0.00038 -0.00071 -2.22372 D43 0.16811 -0.00001 0.00003 0.00004 0.00006 0.16817 D44 -2.99334 -0.00001 0.00018 -0.00019 -0.00002 -2.99336 D45 2.90428 0.00001 -0.00072 0.00021 -0.00050 2.90378 D46 -0.25717 0.00001 -0.00057 -0.00001 -0.00058 -0.25775 D47 -3.00797 -0.00005 -0.00024 0.00011 -0.00014 -3.00811 D48 1.20256 -0.00006 -0.00025 0.00002 -0.00022 1.20234 D49 -0.91908 -0.00004 -0.00011 -0.00003 -0.00014 -0.91922 D50 0.06863 -0.00006 -0.00080 0.00032 -0.00050 0.06813 D51 -2.00403 -0.00007 -0.00081 0.00022 -0.00058 -2.00461 D52 2.15752 -0.00005 -0.00068 0.00017 -0.00050 2.15702 D53 -0.08920 0.00001 -0.00022 0.00003 -0.00019 -0.08940 D54 3.05009 -0.00006 -0.00072 -0.00017 -0.00089 3.04919 D55 3.11661 0.00002 0.00034 -0.00017 0.00017 3.11677 D56 -0.02729 -0.00005 -0.00017 -0.00037 -0.00054 -0.02782 D57 -3.07765 0.00003 0.00050 -0.00013 0.00037 -3.07728 D58 0.05730 0.00002 0.00083 -0.00026 0.00057 0.05787 D59 -0.00394 0.00002 -0.00009 0.00009 -0.00001 -0.00395 D60 3.13101 0.00001 0.00024 -0.00004 0.00020 3.13121 D61 -3.10928 -0.00003 -0.00012 0.00009 -0.00003 -3.10931 D62 0.03475 0.00005 0.00042 0.00029 0.00071 0.03547 D63 3.10837 -0.00002 -0.00028 -0.00019 -0.00047 3.10791 D64 -0.01267 -0.00002 -0.00043 0.00005 -0.00038 -0.01305 D65 0.90314 -0.00002 -0.00312 -0.00035 -0.00347 0.89968 D66 2.96806 -0.00001 -0.00319 -0.00030 -0.00351 2.96454 D67 -1.16065 -0.00001 -0.00301 -0.00037 -0.00339 -1.16404 D68 3.03081 -0.00002 -0.00184 -0.00025 -0.00207 3.02874 D69 -1.18746 -0.00000 -0.00192 -0.00019 -0.00211 -1.18957 D70 0.96702 -0.00001 -0.00173 -0.00027 -0.00199 0.96503 D71 -1.12324 -0.00002 -0.00121 -0.00028 -0.00148 -1.12472 D72 0.94168 -0.00000 -0.00129 -0.00023 -0.00153 0.94015 D73 3.09616 -0.00001 -0.00110 -0.00030 -0.00141 3.09475 D74 2.55532 -0.00001 -0.00055 -0.00010 -0.00065 2.55467 D75 0.50808 0.00001 -0.00059 -0.00010 -0.00069 0.50738 D76 -1.52753 0.00002 -0.00061 -0.00011 -0.00072 -1.52825 D77 -1.63473 -0.00003 -0.00053 -0.00006 -0.00058 -1.63532 D78 2.60121 0.00000 -0.00057 -0.00006 -0.00063 2.60058 D79 0.56560 0.00000 -0.00058 -0.00007 -0.00065 0.56495 D80 0.46112 -0.00003 -0.00078 0.00005 -0.00072 0.46040 D81 -1.58613 -0.00000 -0.00082 0.00005 -0.00077 -1.58689 D82 2.66146 -0.00000 -0.00083 0.00003 -0.00079 2.66066 D83 -1.54956 0.00004 0.00009 0.00017 0.00026 -1.54930 D84 0.47789 0.00001 0.00025 0.00016 0.00041 0.47830 D85 2.57465 0.00000 0.00008 0.00002 0.00010 2.57474 D86 2.63019 0.00001 0.00029 0.00030 0.00059 2.63078 D87 -1.62554 -0.00002 0.00045 0.00029 0.00073 -1.62481 D88 0.47121 -0.00003 0.00028 0.00015 0.00042 0.47163 D89 0.47536 0.00001 -0.00029 0.00043 0.00014 0.47550 D90 2.50282 -0.00001 -0.00013 0.00042 0.00029 2.50310 D91 -1.68362 -0.00002 -0.00030 0.00028 -0.00002 -1.68364 D92 -0.68204 0.00004 0.00039 0.00008 0.00048 -0.68157 D93 -2.69941 0.00002 0.00013 0.00009 0.00022 -2.69919 D94 1.48075 0.00003 0.00039 0.00027 0.00067 1.48142 D95 1.43389 0.00001 0.00047 -0.00002 0.00045 1.43434 D96 -0.58348 -0.00001 0.00021 -0.00002 0.00020 -0.58328 D97 -2.68651 0.00000 0.00047 0.00017 0.00065 -2.68586 D98 -2.83591 0.00002 0.00038 0.00016 0.00054 -2.83537 D99 1.42990 -0.00000 0.00012 0.00017 0.00029 1.43020 D100 -0.67312 0.00001 0.00038 0.00035 0.00073 -0.67238 D101 -3.13884 -0.00002 0.00000 -0.00008 -0.00008 -3.13892 D102 0.01834 0.00000 0.00026 0.00005 0.00031 0.01865 D103 -0.01842 -0.00002 0.00016 -0.00033 -0.00017 -0.01859 D104 3.13875 0.00000 0.00042 -0.00019 0.00022 3.13898 D105 0.02574 0.00001 0.00010 0.00025 0.00035 0.02608 D106 -3.13121 -0.00001 -0.00015 0.00011 -0.00004 -3.13124 D107 -3.10867 0.00003 -0.00026 0.00039 0.00012 -3.10854 D108 0.01758 0.00001 -0.00051 0.00025 -0.00026 0.01732 Item Value Threshold Converged? Maximum Force 0.000519 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.155228 0.010000 NO RMS Displacement 0.034902 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885557 0.000000 3 P 2.895907 4.030450 0.000000 4 O 1.642029 1.642698 3.283750 0.000000 5 O 1.628033 3.301880 1.659316 2.548921 0.000000 6 O 4.068294 1.584741 5.349200 2.555753 4.771445 7 O 1.570601 4.110361 3.218023 2.529241 2.571140 8 O 3.122865 1.581429 4.874689 2.553829 3.675433 9 O 4.045113 5.419468 1.592682 4.766987 2.567918 10 O 3.739650 3.653245 1.575776 3.540263 2.546750 11 O 8.600901 7.012831 9.173857 7.078178 9.367963 12 O 6.845313 5.643163 6.876469 5.424175 7.359050 13 O 5.256569 3.968417 6.532133 3.797569 6.287859 14 O 1.478653 3.309129 4.143173 2.570277 2.573930 15 O 3.591434 1.492164 3.563058 2.573452 3.306447 16 O 3.085690 4.515689 1.485357 3.355846 2.556411 17 O 9.216200 7.893467 10.505193 7.843319 10.339760 18 N 10.029589 8.776869 12.200523 8.967094 11.414093 19 N 7.245183 5.861413 8.835804 5.890053 8.435531 20 N 9.366702 8.049548 11.166135 8.122062 10.661133 21 C 5.071846 2.660408 5.789360 3.441958 5.603328 22 C 6.640711 5.311962 7.844771 5.205465 7.682235 23 C 5.146299 3.471688 5.820088 3.551800 5.830638 24 C 7.424119 5.685489 8.171199 5.860511 8.217655 25 C 6.590830 4.880505 6.903096 5.019655 7.154183 26 C 8.623106 7.277756 10.182329 7.292073 9.831509 27 C 8.976279 7.676259 11.011793 7.826529 10.322872 28 C 6.742884 5.355548 8.657239 5.493642 8.015099 29 C 7.688694 6.369887 9.808195 6.569759 9.026996 30 H 2.127018 4.340866 2.654713 2.789496 2.570982 31 H 2.554113 2.175989 4.716058 2.500413 3.294275 32 H 4.533496 5.550208 2.163916 5.171720 2.931422 33 H 3.514566 2.758533 2.210515 2.978526 2.622986 34 H 9.001911 7.511422 9.815390 7.522064 9.901038 35 H 7.742160 6.522517 7.839037 6.321542 8.314917 36 H 10.883964 9.667242 13.007970 9.807589 12.278200 37 H 9.978605 8.825351 12.300797 9.028515 11.392857 38 H 5.255237 2.753007 5.440841 3.690564 5.462786 39 H 5.988452 3.451982 6.848137 4.383908 6.581536 40 H 6.951326 6.014837 8.101837 5.639323 8.032134 41 H 4.483806 3.287600 4.898180 2.989888 5.068352 42 H 7.756977 5.696140 8.594192 6.153088 8.527994 43 H 7.063838 5.060940 7.087685 5.468135 7.428582 44 H 5.726988 4.307130 7.678684 4.474196 6.976452 45 H 7.602612 6.346025 9.899887 6.619393 8.959077 6 7 8 9 10 6 O 0.000000 7 O 5.009862 0.000000 8 O 2.477742 4.568825 0.000000 9 O 6.835332 4.278167 6.039009 0.000000 10 O 4.904780 4.422378 4.673455 2.493558 0.000000 11 O 5.718552 8.597771 8.167705 10.713866 8.756019 12 O 4.827193 6.719945 7.071487 8.350111 6.521852 13 O 2.798655 5.403809 4.956591 8.123433 6.413948 14 O 4.415789 2.633317 2.785850 5.050100 4.860492 15 O 2.589154 4.777446 2.638738 4.819192 2.651849 16 O 5.550707 2.690107 5.530740 2.573830 2.667819 17 O 6.465816 9.147979 8.673766 12.089753 10.334671 18 N 7.409013 10.291324 8.738607 13.726618 12.146891 19 N 4.432061 7.386691 6.476828 10.422347 8.700131 20 N 6.591504 9.468461 8.422640 12.743753 11.061833 21 C 1.452572 5.790293 3.846537 7.309863 5.139210 22 C 4.001200 6.676721 6.250919 9.434256 7.681337 23 C 2.453816 5.443772 4.776586 7.397226 5.433938 24 C 4.337536 7.581136 6.788957 9.738686 7.735768 25 C 3.815454 6.765014 6.216940 8.433312 6.381936 26 C 5.823897 8.669813 7.875545 11.770723 10.044303 27 C 6.270878 9.208625 7.809005 12.560394 10.937982 28 C 3.967072 7.062615 5.663128 10.211794 8.562375 29 C 5.028884 8.046364 6.406361 11.332272 9.742936 30 H 5.256763 1.001645 5.065603 3.731865 3.933466 31 H 3.182473 4.004099 0.994014 5.789827 4.826993 32 H 7.017915 5.021694 6.080796 0.972474 2.492851 33 H 3.981641 4.427538 3.854689 3.356564 1.009890 34 H 6.149980 8.949998 8.550931 11.375805 9.489555 35 H 5.583755 7.560715 7.903378 9.303951 7.492078 36 H 8.272656 11.062758 9.696180 14.547890 12.963636 37 H 7.549293 10.299168 8.608343 13.787325 12.294540 38 H 2.090275 6.048317 4.072053 6.880596 4.538445 39 H 2.023473 6.749098 4.352521 8.350627 6.141121 40 H 4.854500 6.736549 6.995891 9.667528 8.089059 41 H 2.768744 4.631432 4.725794 6.470037 4.646573 42 H 4.223990 8.110101 6.661220 10.155324 8.030244 43 H 4.056915 7.392898 6.420113 8.556844 6.331780 44 H 2.987579 6.163625 4.597389 9.216617 7.591095 45 H 5.135153 8.082047 6.114444 11.370114 9.863864 11 12 13 14 15 11 O 0.000000 12 O 2.626604 0.000000 13 O 3.570237 3.056492 0.000000 14 O 9.381094 7.915978 5.875479 0.000000 15 O 7.411243 5.781976 4.855717 4.251917 0.000000 16 O 8.572608 6.182988 6.064206 4.520702 4.326523 17 O 2.683858 4.774954 4.067556 9.683861 8.715653 18 N 6.833181 8.477332 6.191142 9.805032 9.995872 19 N 3.341044 4.448411 2.349873 7.559608 6.865599 20 N 4.675402 6.501534 4.727345 9.483398 9.118981 21 C 4.567091 3.697260 2.430987 5.680427 3.053903 22 C 2.483803 2.990822 1.410443 7.229933 6.124324 23 C 3.607135 2.395445 1.440928 5.970084 3.948505 24 C 1.401518 2.414194 2.375186 8.125394 6.171283 25 C 2.397124 1.409430 2.380250 7.486414 5.095993 26 C 3.392048 5.159772 3.659795 8.928648 8.241999 27 C 5.587823 7.126448 4.861012 8.895907 8.856587 28 C 4.586591 5.369513 2.665645 6.810188 6.533511 29 C 5.604711 6.677416 4.022455 7.540102 7.611170 30 H 8.471671 6.374169 5.532188 3.437773 4.738051 31 H 8.712237 7.525440 5.324580 1.873960 3.257739 32 H 11.123536 8.805791 8.570422 5.392065 4.772372 33 H 8.139197 6.082850 5.724190 4.523476 1.646266 34 H 0.987693 3.423400 3.815352 9.689044 8.060105 35 H 2.004779 0.977583 3.552122 8.774097 6.705038 36 H 7.076473 8.909783 6.844060 10.710015 10.861478 37 H 7.642799 9.111461 6.608866 9.607936 10.106908 38 H 5.078433 3.898214 3.380963 5.978670 2.566857 39 H 4.340561 4.118658 2.745363 6.431917 3.886812 40 H 2.566666 2.969228 2.070305 7.625558 6.819935 41 H 4.320944 2.450158 2.053120 5.511540 3.639935 42 H 2.081473 3.348546 2.850033 8.321435 6.175992 43 H 2.889782 2.080266 3.298057 7.961651 5.003880 44 H 4.914823 5.178612 2.214451 5.785442 5.542536 45 H 6.590456 7.482913 4.651936 7.249124 7.655104 16 17 18 19 20 16 O 0.000000 17 O 9.858809 0.000000 18 N 11.868619 4.573808 0.000000 19 N 8.368290 2.286669 4.057182 0.000000 20 N 10.676933 2.287862 2.286730 2.386426 0.000000 21 C 5.838077 5.783816 7.512954 4.093446 6.329366 22 C 7.283516 2.683778 5.533543 1.481503 3.712200 23 C 5.479027 4.935707 7.379111 3.503496 5.865931 24 C 7.703284 2.966369 6.350403 2.543943 4.418267 25 C 6.465741 4.418949 7.658102 3.700081 5.839086 26 C 9.637637 1.238918 3.542413 1.425122 1.355367 27 C 10.642750 3.475079 1.359020 2.698399 1.325749 28 C 8.344991 3.527738 3.624049 1.359979 2.768934 29 C 9.543347 4.027393 2.417058 2.364519 2.425798 30 H 1.792414 9.277375 10.833205 7.656658 9.827529 31 H 5.327186 9.079254 9.005273 6.860173 8.766599 32 H 3.395144 12.566874 14.111740 10.853557 13.180527 33 H 3.166895 9.652027 11.313376 7.945537 10.284849 34 H 9.171957 1.770798 6.137941 2.987520 3.906342 35 H 7.097484 4.293467 8.352985 4.447046 6.245657 36 H 12.606050 4.629924 1.010547 4.596808 2.438834 37 H 12.035300 5.472785 1.008152 4.664674 3.202464 38 H 5.640252 6.642503 8.553000 5.116145 7.336209 39 H 6.927671 5.383278 6.887113 3.750362 5.774298 40 H 7.351838 2.562931 5.879419 2.085006 3.918570 41 H 4.437363 5.721759 8.224680 4.342611 6.721200 42 H 8.295290 3.217080 5.994888 2.613832 4.262225 43 H 6.818546 5.143839 8.288178 4.502067 6.532363 44 H 7.456191 4.358955 4.558987 2.073183 3.848493 45 H 9.750504 5.110526 2.704330 3.350998 3.404595 21 22 23 24 25 21 C 0.000000 22 C 3.368836 0.000000 23 C 1.525488 2.352673 0.000000 24 C 3.239271 1.550223 2.398610 0.000000 25 C 2.543780 2.396777 1.533333 1.541723 0.000000 26 C 5.372537 2.472965 4.723247 3.146347 4.567368 27 C 6.280405 4.175528 6.051951 5.037263 6.320683 28 C 4.056761 2.488410 3.854633 3.571397 4.473380 29 C 5.257288 3.736227 5.198980 4.731978 5.768621 30 H 5.827563 6.773952 5.376837 7.536777 6.571127 31 H 4.577903 6.652896 5.293523 7.356339 6.793933 32 H 7.499175 9.893652 7.760981 10.109967 8.784620 33 H 4.255140 7.002191 4.732951 7.039497 5.751783 34 H 5.141219 2.499065 4.186212 1.913326 3.201775 35 H 4.413295 3.080749 3.142806 2.333531 1.909149 36 H 8.276093 6.032457 8.037608 6.783371 8.174981 37 H 7.834288 6.133853 7.811378 7.037951 8.252477 38 H 1.093726 4.275250 2.171250 3.880719 2.870540 39 H 1.092381 3.317133 2.178272 3.008201 2.768246 40 H 4.260598 1.095682 3.004369 2.179291 2.893211 41 H 2.163468 3.110650 1.094394 3.293060 2.169502 42 H 3.137252 2.172166 2.825451 1.101985 2.186946 43 H 2.625850 3.356218 2.201408 2.202522 1.101740 44 H 3.327710 2.634555 3.295112 3.704498 4.240897 45 H 5.619541 4.617946 5.769197 5.617620 6.518577 26 27 28 29 30 26 C 0.000000 27 C 2.324059 0.000000 28 C 2.425420 2.376457 0.000000 29 C 2.790816 1.431546 1.361228 0.000000 30 H 8.920358 9.684437 7.488108 8.570861 0.000000 31 H 8.256441 8.111942 6.004430 6.697588 4.632474 32 H 12.222422 12.960154 10.598549 11.700349 4.559099 33 H 9.305048 10.121543 7.753729 8.910755 4.101488 34 H 2.672374 4.947768 4.315678 5.175326 8.902486 35 H 4.892117 7.030189 5.545627 6.777322 7.234028 36 H 3.792031 2.028985 4.401586 3.313148 11.574253 37 H 4.372756 2.065077 3.968665 2.630756 10.917800 38 H 6.339609 7.329147 5.141400 6.325792 5.954023 39 H 4.916628 5.707581 3.688861 4.764573 6.853488 40 H 2.656787 4.558717 3.184964 4.314154 6.779996 41 H 5.563138 6.897760 4.652092 5.999777 4.434686 42 H 3.181041 4.752565 3.413784 4.431955 8.137147 43 H 5.313602 6.989857 5.191925 6.430685 7.150333 44 H 3.376783 3.395001 1.082458 2.157960 6.612194 45 H 3.873806 2.210025 2.131905 1.083225 8.702706 31 32 33 34 35 31 H 0.000000 32 H 5.907206 0.000000 33 H 4.156625 3.326401 0.000000 34 H 9.049859 11.818112 8.854996 0.000000 35 H 8.367190 9.770445 7.052106 2.785024 0.000000 36 H 9.961708 14.959270 12.146025 6.287491 8.683194 37 H 8.814261 14.154872 11.454643 6.999018 9.069347 38 H 4.860739 6.974769 3.657186 5.785853 4.675212 39 H 5.152995 8.496272 5.221367 4.833597 4.651419 40 H 7.292034 10.212857 7.513020 2.432434 2.896404 41 H 5.115156 6.902734 4.078201 4.932055 3.360669 42 H 7.324478 10.441781 7.241403 2.435707 3.314375 43 H 7.106048 8.801828 5.676307 3.792361 2.495048 44 H 4.937028 9.580141 6.774167 4.842666 5.541928 45 H 6.349918 11.698339 9.013783 6.217907 7.672648 36 37 38 39 40 36 H 0.000000 37 H 1.731117 0.000000 38 H 9.306978 8.879743 0.000000 39 H 7.639650 7.238221 1.782436 0.000000 40 H 6.256999 6.520728 5.097885 4.346981 0.000000 41 H 8.886039 8.615947 2.483742 3.080006 3.483479 42 H 6.472601 6.661596 3.781574 2.546776 3.038887 43 H 8.814634 8.881229 2.588033 2.724598 3.943627 44 H 5.399383 4.755341 4.414570 3.138469 3.418250 45 H 3.700231 2.501798 6.663360 5.146978 5.237045 41 42 43 44 45 41 H 0.000000 42 H 3.867283 0.000000 43 H 2.784453 2.433252 0.000000 44 H 3.996018 3.588963 4.927763 0.000000 45 H 6.514148 5.255715 7.130662 2.518775 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.187692 -1.503314 -0.938254 2 15 0 1.655044 -0.778014 1.396564 3 15 0 4.893492 0.780514 -0.427711 4 8 0 1.962313 -0.684310 -0.214418 5 8 0 4.506797 -0.825100 -0.267076 6 8 0 0.092372 -0.546385 1.522295 7 8 0 3.132576 -1.019454 -2.431448 8 8 0 1.816678 -2.311237 1.748728 9 8 0 6.484829 0.797075 -0.491001 10 8 0 4.567015 1.389923 0.988306 11 8 0 -3.940550 3.215244 0.009838 12 8 0 -1.392444 3.566909 -0.521704 13 8 0 -1.633489 0.522197 -0.404361 14 8 0 3.101198 -2.948917 -0.639648 15 8 0 2.490282 0.209858 2.140230 16 8 0 4.247854 1.303490 -1.658943 17 8 0 -5.585034 1.321150 -0.944717 18 7 0 -6.689448 -3.039352 -0.116456 19 7 0 -3.897500 -0.105384 -0.356428 20 7 0 -6.149941 -0.864092 -0.570671 21 6 0 -0.481993 0.772793 1.721892 22 6 0 -2.946710 1.011985 -0.562186 23 6 0 -0.833456 1.422166 0.387014 24 6 0 -3.109861 2.175454 0.449206 25 6 0 -1.664028 2.699958 0.555854 26 6 0 -5.267804 0.162444 -0.641927 27 6 0 -5.740485 -2.070436 -0.203670 28 6 0 -3.486366 -1.348804 0.010203 29 6 0 -4.378442 -2.371282 0.118286 30 1 0 3.455892 -0.073218 -2.489737 31 1 0 2.241365 -2.839744 1.021826 32 1 0 6.897475 0.739870 0.387724 33 1 0 3.758419 1.005751 1.455705 34 1 0 -4.718807 2.766681 -0.400828 35 1 0 -2.244745 4.008170 -0.707553 36 1 0 -7.606791 -2.817776 -0.477829 37 1 0 -6.429358 -4.010764 -0.045166 38 1 0 0.218176 1.395152 2.286400 39 1 0 -1.373049 0.593047 2.327702 40 1 0 -3.103137 1.383418 -1.581051 41 1 0 0.076866 1.635915 -0.181602 42 1 0 -3.443240 1.762295 1.414882 43 1 0 -1.478721 3.193967 1.523040 44 1 0 -2.425533 -1.456514 0.196607 45 1 0 -4.058319 -3.361438 0.419100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617802 0.0662713 0.0594533 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3822.0565837505 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31412919 A.U. after 10 cycles Convg = 0.5563D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000361537 RMS 0.000084744 Step number 83 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.55D+00 RLast= 1.04D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00255 0.00282 0.00369 0.00442 0.00481 Eigenvalues --- 0.00585 0.00946 0.01032 0.01158 0.01238 Eigenvalues --- 0.01767 0.02110 0.02350 0.02528 0.02557 Eigenvalues --- 0.02647 0.02837 0.02896 0.03123 0.03248 Eigenvalues --- 0.03523 0.03686 0.03763 0.04226 0.04435 Eigenvalues --- 0.04733 0.05224 0.05550 0.05746 0.05914 Eigenvalues --- 0.05937 0.06163 0.06236 0.06600 0.07191 Eigenvalues --- 0.07421 0.07830 0.08711 0.09193 0.11940 Eigenvalues --- 0.11994 0.12269 0.12999 0.14147 0.14643 Eigenvalues --- 0.14971 0.15090 0.15491 0.15679 0.15986 Eigenvalues --- 0.15997 0.16003 0.16064 0.16189 0.16648 Eigenvalues --- 0.16895 0.16957 0.17376 0.17900 0.18384 Eigenvalues --- 0.18875 0.18973 0.19346 0.20110 0.20598 Eigenvalues --- 0.21227 0.22245 0.22600 0.22907 0.23129 Eigenvalues --- 0.23951 0.24441 0.24927 0.24979 0.25527 Eigenvalues --- 0.25761 0.26545 0.27233 0.29355 0.29462 Eigenvalues --- 0.29983 0.30917 0.33806 0.33841 0.34076 Eigenvalues --- 0.34319 0.34355 0.34520 0.34589 0.37877 Eigenvalues --- 0.38822 0.40662 0.42618 0.44141 0.45135 Eigenvalues --- 0.47113 0.48408 0.49245 0.49503 0.50830 Eigenvalues --- 0.51670 0.52858 0.53326 0.56263 0.58371 Eigenvalues --- 0.60250 0.61066 0.61556 0.62921 0.67591 Eigenvalues --- 0.71407 0.72025 0.74299 0.76950 0.78324 Eigenvalues --- 0.79867 0.83564 0.89531 0.89863 0.93318 Eigenvalues --- 0.95347 0.96807 0.99009 0.99891 1.00264 Eigenvalues --- 1.02172 1.14596 2.02732 5.508861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.53116 0.90993 -0.08700 -0.42481 -0.74975 DIIS coeff's: 0.83922 0.45806 -0.64665 0.43290 -0.39338 DIIS coeff's: 0.35056 -0.19752 0.03463 -0.05532 -0.02260 DIIS coeff's: 0.07196 0.28373 -0.39458 0.07741 0.03050 DIIS coeff's: -0.14678 0.22145 -0.10695 0.03002 -0.05803 DIIS coeff's: 0.03383 -0.02911 0.00330 0.01670 -0.02272 DIIS coeff's: 0.00997 0.00317 -0.00330 Cosine: 0.515 > 0.500 Length: 0.806 GDIIS step was calculated using 33 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00970333 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00007405 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10298 -0.00003 0.00004 -0.00000 0.00004 3.10302 R2 3.07654 0.00024 -0.00005 0.00016 0.00011 3.07665 R3 2.96801 -0.00029 0.00000 0.00000 0.00000 2.96801 R4 2.79425 0.00001 -0.00002 -0.00000 -0.00002 2.79423 R5 3.10425 0.00007 -0.00047 0.00015 -0.00032 3.10393 R6 2.99473 0.00002 0.00004 -0.00008 -0.00004 2.99469 R7 2.98847 0.00013 0.00022 -0.00003 0.00019 2.98866 R8 2.81978 -0.00005 0.00000 0.00003 0.00003 2.81981 R9 3.13565 -0.00006 -0.00002 0.00011 0.00009 3.13574 R10 3.00973 -0.00008 -0.00006 0.00006 0.00000 3.00974 R11 2.97778 0.00000 0.00000 -0.00008 -0.00008 2.97771 R12 2.80692 0.00000 0.00001 0.00001 0.00002 2.80694 R13 2.74496 0.00002 0.00011 -0.00001 0.00010 2.74507 R14 1.89284 0.00010 0.00004 0.00005 0.00008 1.89292 R15 1.87841 -0.00010 -0.00004 0.00000 -0.00003 1.87838 R16 1.83771 -0.00002 -0.00005 0.00004 -0.00001 1.83770 R17 1.90842 0.00001 -0.00008 0.00015 0.00007 1.90849 R18 2.64849 0.00002 0.00003 -0.00001 0.00002 2.64850 R19 1.86647 -0.00001 -0.00001 0.00001 -0.00000 1.86647 R20 2.66344 -0.00003 -0.00001 0.00000 -0.00000 2.66343 R21 1.84736 0.00002 0.00001 -0.00000 0.00001 1.84738 R22 2.66535 0.00001 -0.00002 0.00004 0.00002 2.66537 R23 2.72296 0.00002 0.00002 0.00000 0.00002 2.72298 R24 2.34121 -0.00008 0.00002 -0.00003 -0.00001 2.34120 R25 2.56818 -0.00001 -0.00003 0.00001 -0.00001 2.56816 R26 1.90966 -0.00002 -0.00001 0.00001 -0.00000 1.90966 R27 1.90513 -0.00002 -0.00001 0.00001 -0.00000 1.90513 R28 2.79964 -0.00007 -0.00006 -0.00003 -0.00009 2.79954 R29 2.69309 0.00005 -0.00010 0.00013 0.00002 2.69311 R30 2.56999 -0.00001 0.00001 0.00001 0.00002 2.57001 R31 2.56127 0.00001 -0.00001 0.00001 -0.00000 2.56127 R32 2.50530 0.00000 0.00002 -0.00003 -0.00000 2.50530 R33 2.88275 0.00006 -0.00003 -0.00007 -0.00010 2.88265 R34 2.06684 0.00005 -0.00001 -0.00001 -0.00002 2.06683 R35 2.06430 0.00001 0.00007 0.00001 0.00007 2.06438 R36 2.92950 -0.00003 0.00002 -0.00008 -0.00006 2.92944 R37 2.07054 -0.00001 0.00003 -0.00001 0.00001 2.07055 R38 2.89758 -0.00000 0.00011 -0.00011 -0.00000 2.89758 R39 2.06811 -0.00005 -0.00000 -0.00001 -0.00001 2.06809 R40 2.91343 -0.00007 -0.00005 0.00002 -0.00002 2.91341 R41 2.08245 0.00000 -0.00004 0.00005 0.00001 2.08246 R42 2.08199 0.00000 0.00001 -0.00002 -0.00000 2.08198 R43 2.70523 0.00000 0.00000 0.00001 0.00001 2.70524 R44 2.57235 -0.00002 0.00002 -0.00003 -0.00001 2.57234 R45 2.04555 -0.00003 -0.00005 0.00006 0.00000 2.04555 R46 2.04700 -0.00001 -0.00002 0.00002 0.00000 2.04700 A1 1.78763 -0.00019 -0.00007 -0.00002 -0.00009 1.78754 A2 1.81239 -0.00006 -0.00028 0.00018 -0.00009 1.81229 A3 1.93366 0.00006 0.00014 -0.00004 0.00010 1.93376 A4 1.86715 0.00031 -0.00000 0.00000 -0.00001 1.86715 A5 1.95133 -0.00009 0.00004 -0.00002 0.00001 1.95134 A6 2.08418 -0.00004 0.00015 -0.00009 0.00004 2.08422 A7 1.82752 0.00008 -0.00073 -0.00007 -0.00079 1.82673 A8 1.82820 -0.00003 0.00006 -0.00003 0.00004 1.82824 A9 1.92441 -0.00010 0.00019 0.00000 0.00019 1.92461 A10 1.79756 0.00011 0.00048 0.00008 0.00056 1.79811 A11 1.99945 -0.00002 0.00021 -0.00003 0.00017 1.99962 A12 2.06424 -0.00002 -0.00028 0.00004 -0.00025 2.06399 A13 1.82013 -0.00003 -0.00010 0.00004 -0.00005 1.82008 A14 1.81207 -0.00012 0.00026 -0.00007 0.00020 1.81227 A15 1.89615 0.00010 -0.00011 0.00009 -0.00003 1.89612 A16 1.81182 0.00004 0.00018 -0.00018 0.00000 1.81182 A17 1.97981 -0.00007 -0.00012 0.00008 -0.00004 1.97977 A18 2.11607 0.00007 -0.00010 0.00003 -0.00006 2.11601 A19 2.14533 -0.00010 0.00001 -0.00001 -0.00000 2.14533 A20 2.15558 0.00022 -0.00022 -0.00019 -0.00041 2.15517 A21 2.13359 -0.00021 0.00009 0.00003 0.00012 2.13371 A22 1.91243 0.00009 -0.00009 -0.00001 -0.00011 1.91233 A23 1.97828 -0.00003 -0.00005 -0.00009 -0.00014 1.97814 A24 1.96866 -0.00002 0.00006 -0.00007 -0.00002 1.96864 A25 2.02047 0.00013 0.00027 -0.00003 0.00024 2.02071 A26 1.83427 0.00004 0.00020 -0.00010 0.00010 1.83437 A27 1.82864 -0.00000 -0.00007 0.00005 -0.00002 1.82862 A28 1.94069 -0.00003 0.00014 -0.00007 -0.00001 1.94068 A29 2.04271 0.00000 0.00003 0.00000 0.00002 2.04274 A30 2.10757 -0.00000 0.00003 0.00001 0.00004 2.10761 A31 2.06094 0.00000 0.00001 0.00003 0.00004 2.06098 A32 2.03479 -0.00007 -0.00000 -0.00000 -0.00001 2.03478 A33 2.13294 0.00006 0.00000 0.00001 0.00001 2.13295 A34 2.11357 0.00001 0.00000 -0.00000 0.00000 2.11357 A35 2.09753 -0.00002 0.00005 -0.00006 -0.00001 2.09752 A36 1.93633 0.00034 -0.00066 0.00001 -0.00065 1.93569 A37 1.91194 -0.00017 0.00003 0.00004 0.00005 1.91199 A38 1.82276 -0.00005 0.00072 -0.00006 0.00066 1.82342 A39 1.93575 -0.00004 -0.00002 -0.00002 -0.00005 1.93571 A40 1.94700 -0.00010 -0.00001 -0.00001 -0.00000 1.94700 A41 1.90666 0.00003 -0.00000 0.00004 0.00003 1.90668 A42 1.89662 0.00001 -0.00011 0.00001 -0.00009 1.89653 A43 1.86044 0.00000 -0.00014 0.00005 -0.00012 1.86032 A44 1.93339 0.00001 0.00025 -0.00014 0.00012 1.93351 A45 1.99095 0.00001 0.00004 0.00010 0.00015 1.99110 A46 1.86837 -0.00001 0.00000 0.00001 0.00000 1.86837 A47 1.91477 -0.00002 -0.00003 -0.00003 -0.00006 1.91471 A48 1.92052 0.00005 0.00002 -0.00006 -0.00004 1.92048 A49 1.85481 0.00000 0.00006 0.00004 0.00006 1.85488 A50 1.87388 -0.00002 -0.00007 0.00020 0.00014 1.87402 A51 1.96404 -0.00006 0.00000 -0.00006 -0.00004 1.96399 A52 1.92426 0.00005 0.00007 -0.00017 -0.00011 1.92416 A53 1.92306 -0.00001 -0.00009 0.00008 -0.00000 1.92305 A54 1.99837 -0.00002 0.00009 -0.00007 0.00003 1.99839 A55 1.90194 -0.00003 -0.00004 0.00002 -0.00002 1.90193 A56 1.95364 0.00003 0.00009 -0.00004 0.00004 1.95368 A57 1.77395 0.00002 -0.00003 0.00001 -0.00004 1.77391 A58 1.89882 0.00001 -0.00015 0.00016 0.00001 1.89883 A59 1.92905 -0.00000 0.00004 -0.00007 -0.00003 1.92903 A60 1.90079 0.00001 0.00001 -0.00002 -0.00001 1.90077 A61 1.91461 -0.00003 -0.00002 0.00001 -0.00001 1.91461 A62 1.94222 0.00001 -0.00009 0.00008 -0.00001 1.94221 A63 1.78939 0.00000 0.00013 -0.00004 0.00006 1.78946 A64 1.95975 0.00001 -0.00003 -0.00002 -0.00004 1.95971 A65 1.95089 -0.00000 0.00002 -0.00002 0.00001 1.95090 A66 2.06114 -0.00005 -0.00014 0.00014 -0.00001 2.06113 A67 2.15861 0.00007 0.00016 -0.00013 0.00002 2.15863 A68 2.06342 -0.00001 0.00000 -0.00001 -0.00001 2.06342 A69 2.03851 0.00000 0.00006 -0.00006 -0.00000 2.03851 A70 2.09452 -0.00001 0.00003 -0.00003 -0.00000 2.09451 A71 2.14998 0.00001 -0.00008 0.00009 0.00000 2.14998 A72 2.10604 -0.00001 -0.00001 -0.00000 -0.00001 2.10603 A73 2.01936 0.00002 -0.00002 0.00004 0.00002 2.01938 A74 2.15776 -0.00001 0.00003 -0.00003 -0.00001 2.15776 A75 2.03512 0.00001 0.00003 -0.00002 0.00001 2.03512 A76 2.13617 -0.00000 0.00001 -0.00002 -0.00001 2.13616 A77 2.11178 -0.00001 -0.00004 0.00004 0.00000 2.11179 D1 -1.13522 0.00030 -0.00111 -0.00007 -0.00118 -1.13639 D2 -3.07671 0.00006 -0.00098 -0.00012 -0.00111 -3.07782 D3 0.94819 0.00012 -0.00105 -0.00011 -0.00116 0.94702 D4 -1.07861 0.00028 0.00082 0.00012 0.00095 -1.07766 D5 0.82153 0.00024 0.00051 0.00032 0.00082 0.82234 D6 3.13359 0.00036 0.00070 0.00018 0.00088 3.13447 D7 1.25422 -0.00010 0.00049 -0.00064 -0.00015 1.25407 D8 -0.62852 0.00002 0.00068 -0.00070 -0.00002 -0.62854 D9 -2.86548 -0.00010 0.00054 -0.00060 -0.00007 -2.86555 D10 -2.62443 0.00004 -0.00129 -0.00001 -0.00130 -2.62573 D11 -0.73900 0.00017 -0.00101 0.00004 -0.00096 -0.73997 D12 1.49962 0.00007 -0.00119 0.00007 -0.00113 1.49850 D13 -1.59701 -0.00014 -0.01022 -0.00052 -0.01074 -1.60775 D14 2.77835 -0.00018 -0.01024 -0.00049 -0.01072 2.76764 D15 0.51318 -0.00022 -0.01035 -0.00058 -0.01095 0.50223 D16 0.21391 -0.00013 0.00294 0.00006 0.00301 0.21691 D17 2.12122 -0.00002 0.00235 0.00000 0.00236 2.12358 D18 -1.93707 0.00004 0.00284 0.00005 0.00288 -1.93419 D19 -2.52939 0.00029 -0.00096 0.00000 -0.00096 -2.53035 D20 1.86115 0.00030 -0.00122 0.00021 -0.00101 1.86014 D21 -0.41291 0.00023 -0.00121 0.00016 -0.00105 -0.41395 D22 -1.41218 0.00006 0.00033 -0.00065 -0.00031 -1.41249 D23 0.48065 -0.00007 0.00065 -0.00077 -0.00012 0.48054 D24 2.81107 -0.00000 0.00059 -0.00082 -0.00022 2.81085 D25 -0.63631 0.00003 0.00126 -0.00024 0.00101 -0.63530 D26 -2.53512 0.00009 0.00120 -0.00020 0.00100 -2.53413 D27 1.49814 0.00010 0.00126 -0.00016 0.00110 1.49924 D28 1.60785 0.00010 0.01340 0.00027 0.01369 1.62154 D29 -0.53505 0.00005 0.01387 0.00026 0.01414 -0.52091 D30 -2.57546 0.00013 0.01352 0.00024 0.01374 -2.56172 D31 0.75941 -0.00001 -0.00087 0.00007 -0.00080 0.75862 D32 2.73207 -0.00002 -0.00089 0.00005 -0.00084 2.73122 D33 -1.41204 -0.00002 -0.00081 -0.00006 -0.00087 -1.41291 D34 2.52223 -0.00002 -0.00050 0.00049 -0.00002 2.52221 D35 0.57661 -0.00001 -0.00065 0.00055 -0.00009 0.57652 D36 -1.59143 0.00001 -0.00059 0.00050 -0.00009 -1.59152 D37 -2.37364 -0.00002 -0.00146 0.00011 -0.00135 -2.37499 D38 -0.22053 0.00000 -0.00156 0.00027 -0.00129 -0.22182 D39 1.86168 -0.00002 -0.00154 0.00018 -0.00136 1.86032 D40 1.96495 -0.00005 0.00165 -0.00040 0.00126 1.96621 D41 -0.16605 0.00000 0.00160 -0.00031 0.00129 -0.16475 D42 -2.22372 0.00003 0.00171 -0.00052 0.00119 -2.22253 D43 0.16817 -0.00001 -0.00022 0.00003 -0.00019 0.16798 D44 -2.99336 -0.00001 -0.00004 -0.00013 -0.00016 -2.99352 D45 2.90378 0.00000 -0.00007 0.00017 0.00010 2.90388 D46 -0.25775 0.00001 0.00012 0.00001 0.00013 -0.25762 D47 -3.00811 -0.00005 0.00011 0.00018 0.00028 -3.00783 D48 1.20234 -0.00007 0.00033 0.00005 0.00040 1.20273 D49 -0.91922 -0.00004 0.00035 0.00002 0.00037 -0.91885 D50 0.06813 -0.00005 0.00020 0.00029 0.00048 0.06861 D51 -2.00461 -0.00007 0.00043 0.00016 0.00060 -2.00401 D52 2.15702 -0.00004 0.00045 0.00013 0.00058 2.15759 D53 -0.08940 -0.00000 -0.00008 -0.00002 -0.00010 -0.08950 D54 3.04919 -0.00003 0.00001 -0.00017 -0.00016 3.04904 D55 3.11677 -0.00000 -0.00017 -0.00013 -0.00030 3.11647 D56 -0.02782 -0.00003 -0.00009 -0.00027 -0.00036 -0.02818 D57 -3.07728 0.00003 0.00006 -0.00006 -0.00000 -3.07729 D58 0.05787 0.00001 0.00009 -0.00019 -0.00009 0.05777 D59 -0.00395 0.00002 0.00016 0.00005 0.00021 -0.00374 D60 3.13121 0.00001 0.00019 -0.00008 0.00012 3.13132 D61 -3.10931 -0.00001 0.00015 0.00006 0.00022 -3.10909 D62 0.03547 0.00002 0.00006 0.00021 0.00028 0.03574 D63 3.10791 -0.00000 0.00008 -0.00011 -0.00002 3.10789 D64 -0.01305 -0.00000 -0.00011 0.00006 -0.00005 -0.01311 D65 0.89968 0.00005 0.00044 -0.00014 0.00030 0.89998 D66 2.96454 0.00004 0.00053 -0.00018 0.00033 2.96488 D67 -1.16404 0.00001 0.00047 -0.00025 0.00022 -1.16381 D68 3.02874 0.00004 -0.00002 -0.00010 -0.00011 3.02864 D69 -1.18957 0.00003 0.00006 -0.00014 -0.00008 -1.18965 D70 0.96503 -0.00000 0.00001 -0.00021 -0.00019 0.96484 D71 -1.12472 -0.00003 -0.00004 -0.00008 -0.00011 -1.12483 D72 0.94015 -0.00004 0.00004 -0.00011 -0.00008 0.94007 D73 3.09475 -0.00007 -0.00001 -0.00018 -0.00019 3.09456 D74 2.55467 -0.00003 0.00086 -0.00014 0.00072 2.55539 D75 0.50738 0.00001 0.00089 -0.00013 0.00075 0.50814 D76 -1.52825 -0.00000 0.00091 -0.00011 0.00080 -1.52745 D77 -1.63532 -0.00000 0.00065 -0.00003 0.00061 -1.63471 D78 2.60058 0.00003 0.00068 -0.00003 0.00065 2.60122 D79 0.56495 0.00002 0.00070 -0.00001 0.00070 0.56564 D80 0.46040 -0.00003 0.00065 0.00002 0.00067 0.46107 D81 -1.58689 0.00001 0.00068 0.00003 0.00071 -1.58618 D82 2.66066 -0.00000 0.00071 0.00004 0.00076 2.66142 D83 -1.54930 0.00003 -0.00098 0.00022 -0.00076 -1.55006 D84 0.47830 0.00000 -0.00094 0.00020 -0.00074 0.47756 D85 2.57474 0.00001 -0.00085 0.00014 -0.00071 2.57404 D86 2.63078 0.00000 -0.00104 0.00031 -0.00073 2.63005 D87 -1.62481 -0.00002 -0.00100 0.00029 -0.00071 -1.62552 D88 0.47163 -0.00002 -0.00091 0.00023 -0.00068 0.47096 D89 0.47550 0.00000 -0.00107 0.00051 -0.00056 0.47494 D90 2.50310 -0.00002 -0.00103 0.00049 -0.00054 2.50256 D91 -1.68364 -0.00002 -0.00094 0.00044 -0.00051 -1.68415 D92 -0.68157 0.00002 0.00002 -0.00001 0.00000 -0.68156 D93 -2.69919 0.00002 -0.00004 0.00003 -0.00001 -2.69920 D94 1.48142 0.00001 -0.00010 0.00008 -0.00001 1.48141 D95 1.43434 -0.00001 0.00008 -0.00008 0.00001 1.43435 D96 -0.58328 -0.00001 0.00002 -0.00004 -0.00001 -0.58329 D97 -2.68586 -0.00002 -0.00003 0.00002 -0.00001 -2.68587 D98 -2.83537 0.00001 -0.00009 0.00008 -0.00001 -2.83538 D99 1.43020 0.00001 -0.00015 0.00012 -0.00003 1.43017 D100 -0.67238 -0.00000 -0.00020 0.00017 -0.00003 -0.67241 D101 -3.13892 -0.00001 -0.00002 -0.00011 -0.00013 -3.13905 D102 0.01865 -0.00000 -0.00007 -0.00000 -0.00007 0.01858 D103 -0.01859 -0.00001 0.00018 -0.00028 -0.00010 -0.01869 D104 3.13898 -0.00000 0.00014 -0.00017 -0.00004 3.13894 D105 0.02608 0.00000 -0.00019 0.00021 0.00002 0.02610 D106 -3.13124 -0.00001 -0.00015 0.00011 -0.00004 -3.13129 D107 -3.10854 0.00002 -0.00023 0.00035 0.00012 -3.10843 D108 0.01732 0.00001 -0.00019 0.00024 0.00005 0.01737 Item Value Threshold Converged? Maximum Force 0.000362 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.045347 0.010000 NO RMS Displacement 0.009675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885427 0.000000 3 P 2.895683 4.030271 0.000000 4 O 1.642050 1.642530 3.282738 0.000000 5 O 1.628091 3.302414 1.659363 2.548895 0.000000 6 O 4.067845 1.584723 5.347243 2.554822 4.771267 7 O 1.570603 4.110176 3.217999 2.529170 2.571181 8 O 3.123250 1.581529 4.876350 2.553812 3.677648 9 O 4.045276 5.419337 1.592684 4.766220 2.567904 10 O 3.739111 3.652612 1.575735 3.538641 2.546953 11 O 8.624111 7.018440 9.189640 7.097054 9.385721 12 O 6.868635 5.650706 6.894693 5.443084 7.378849 13 O 5.280464 3.977705 6.548422 3.817913 6.307884 14 O 1.478643 3.308606 4.143091 2.570374 2.573982 15 O 3.590909 1.492180 3.563084 2.573499 3.306139 16 O 3.085459 4.515642 1.485369 3.355027 2.556432 17 O 9.243155 7.901081 10.523383 7.864076 10.361258 18 N 10.050079 8.783135 12.213913 8.982294 11.430939 19 N 7.269234 5.869203 8.851515 5.909162 8.454874 20 N 9.391068 8.056786 11.182128 8.140566 10.680724 21 C 5.076638 2.660526 5.790091 3.447181 5.605620 22 C 6.666075 5.320268 7.861966 5.226063 7.702843 23 C 5.163500 3.478682 5.831776 3.567630 5.844869 24 C 7.444525 5.690637 8.184440 5.877829 8.233009 25 C 6.608808 4.885569 6.915281 5.035395 7.168046 26 C 8.648564 7.285342 10.199156 7.311771 9.851869 27 C 8.998002 7.683016 11.025890 7.842912 10.340565 28 C 6.763765 5.362866 8.670571 5.510074 8.032178 29 C 7.708098 6.376450 9.820641 6.584501 9.043043 30 H 2.126977 4.340842 2.654582 2.789272 2.570925 31 H 2.554324 2.175974 4.716754 2.500711 3.295455 32 H 4.533697 5.550004 2.163903 5.170881 2.931536 33 H 3.513980 2.757847 2.210661 2.977140 2.623132 34 H 9.026925 7.517684 9.832385 7.541908 9.920460 35 H 7.766982 6.529853 7.858056 6.341274 8.335558 36 H 10.906111 9.673805 13.022602 9.823884 12.296378 37 H 9.997353 8.831333 12.313198 9.042147 11.408702 38 H 5.254031 2.749657 5.436041 3.690575 5.458945 39 H 5.992301 3.449437 6.847233 4.388512 6.581673 40 H 6.981275 6.024588 8.123068 5.662282 8.057254 41 H 4.503616 3.297570 4.913872 3.007793 5.086762 42 H 7.772572 5.698533 8.602905 6.166909 8.538334 43 H 7.076036 5.062698 7.094515 5.479434 7.436376 44 H 5.745861 4.314614 7.690667 4.489321 6.992247 45 H 7.618729 6.351813 9.910333 6.631357 8.972902 6 7 8 9 10 6 O 0.000000 7 O 5.008600 0.000000 8 O 2.478353 4.568623 0.000000 9 O 6.833656 4.278605 6.041273 0.000000 10 O 4.902146 4.422004 4.675105 2.493530 0.000000 11 O 5.718700 8.629833 8.171518 10.728821 8.761140 12 O 4.826540 6.750415 7.078382 8.367656 6.530408 13 O 2.798018 5.431377 4.965648 8.139985 6.422725 14 O 4.416149 2.633345 2.785514 5.050591 4.860022 15 O 2.589295 4.777730 2.638642 4.818477 2.651590 16 O 5.548370 2.689951 5.531699 2.573811 2.667747 17 O 6.467063 9.183170 8.680549 12.108415 10.342250 18 N 7.411888 10.316185 8.744304 13.741230 12.152980 19 N 4.433533 7.416226 6.484091 10.438569 8.707368 20 N 6.593751 9.499085 8.429211 12.760623 11.068823 21 C 1.452627 5.797287 3.845266 7.309554 5.136065 22 C 4.001451 6.708278 6.258696 9.451653 7.689423 23 C 2.453270 5.464115 4.782432 7.408184 5.439251 24 C 4.337761 7.608749 6.792201 9.750959 7.739781 25 C 3.815108 6.789105 6.220385 8.444195 6.385774 26 C 5.825599 8.702137 7.882425 11.788158 10.051618 27 C 6.273466 9.235016 7.815279 12.575543 10.944424 28 C 3.969063 7.086800 5.670311 10.225940 8.568938 29 C 5.031432 8.068821 6.412771 11.345790 9.749016 30 H 5.255107 1.001689 5.065835 3.732010 3.933091 31 H 3.183844 4.003940 0.993997 5.791012 4.827470 32 H 7.016343 5.022140 6.083427 0.972469 2.492790 33 H 3.979350 4.427342 3.855868 3.356421 1.009928 34 H 6.150334 8.984037 8.555675 11.392451 9.495605 35 H 5.583266 7.593956 7.909900 9.322472 7.500459 36 H 8.275429 11.090096 9.702165 14.563843 12.970183 37 H 7.552185 10.321167 8.614073 13.801227 12.300556 38 H 2.090351 6.049481 4.067870 6.874276 4.530415 39 H 2.024051 6.756772 4.347299 8.348083 6.135444 40 H 4.854177 6.773986 7.006096 9.689690 8.099878 41 H 2.767885 4.652781 4.735314 6.485142 4.656465 42 H 4.224526 8.132617 6.660755 10.162525 8.030560 43 H 4.056575 7.411266 6.419611 8.561556 6.330862 44 H 2.989246 6.184066 4.605156 9.229467 7.597514 45 H 5.137898 8.099741 6.120328 11.381852 9.869322 11 12 13 14 15 11 O 0.000000 12 O 2.626564 0.000000 13 O 3.570354 3.057004 0.000000 14 O 9.402685 7.937296 5.898919 0.000000 15 O 7.412346 5.786953 4.861991 4.250288 0.000000 16 O 8.596286 6.207980 6.083227 4.520551 4.327649 17 O 2.683868 4.774357 4.067501 9.710904 8.718830 18 N 6.832873 8.477180 6.190960 9.827396 9.998670 19 N 3.340827 4.448307 2.349762 7.584246 6.869496 20 N 4.675228 6.501223 4.727204 9.508931 9.122130 21 C 4.567417 3.696992 2.430919 5.684432 3.051375 22 C 2.483806 2.990745 1.410451 7.254908 6.128903 23 C 3.607174 2.395432 1.440939 5.985973 3.952977 24 C 1.401527 2.414176 2.375061 8.144299 6.172149 25 C 2.397106 1.409427 2.380317 7.502498 5.097622 26 C 3.391902 5.159419 3.659704 8.954710 8.245372 27 C 5.587513 7.126307 4.860850 8.919317 8.859707 28 C 4.586222 5.369625 2.665520 6.832534 6.537440 29 C 5.604297 6.677469 4.022307 7.561462 7.614563 30 H 8.503326 6.405125 5.557955 3.437778 4.738835 31 H 8.723060 7.537936 5.340057 1.873599 3.256566 32 H 11.133545 8.819252 8.584610 5.392649 4.771085 33 H 8.142223 6.089542 5.731591 4.522600 1.645989 34 H 0.987693 3.422987 3.815246 9.712949 8.061800 35 H 2.004687 0.977589 3.552557 8.797002 6.709193 36 H 7.076242 8.909519 6.843881 10.733995 10.864338 37 H 7.642472 9.111391 6.608683 9.628957 10.109894 38 H 5.078720 3.897647 3.380877 5.976687 2.560447 39 H 4.341114 4.118485 2.745349 6.434452 3.880371 40 H 2.566768 2.968589 2.070402 7.655431 6.826232 41 H 4.320767 2.449995 2.053227 5.529721 3.649258 42 H 2.081512 3.348524 2.849518 8.335365 6.173663 43 H 2.889763 2.080251 3.297931 7.971694 5.001684 44 H 4.914457 5.178939 2.214380 5.805949 5.547049 45 H 6.589993 7.483082 4.651804 7.267588 7.658372 16 17 18 19 20 16 O 0.000000 17 O 9.883129 0.000000 18 N 11.884870 4.573802 0.000000 19 N 8.387959 2.286666 4.057172 0.000000 20 N 10.697284 2.287868 2.286722 2.386431 0.000000 21 C 5.841720 5.785214 7.515366 4.094969 6.331476 22 C 7.305383 2.683746 5.533480 1.481455 3.712150 23 C 5.493972 4.935885 7.379807 3.503909 5.866459 24 C 7.723141 2.966793 6.350586 2.544002 4.418590 25 C 6.484114 4.419027 7.658454 3.700225 5.839378 26 C 9.659410 1.238912 3.542401 1.425134 1.355366 27 C 10.659972 3.475074 1.359012 2.698395 1.325749 28 C 8.360609 3.527745 3.624044 1.359990 2.768952 29 C 9.557784 4.027385 2.417054 2.364515 2.425805 30 H 1.792181 9.310822 10.855942 7.684066 9.855947 31 H 5.327546 9.094320 9.018381 6.875045 8.781282 32 H 3.395094 12.581234 14.123835 10.866716 13.194006 33 H 3.167404 9.657361 11.317776 7.951025 10.289872 34 H 9.196504 1.770705 6.137536 2.987148 3.906046 35 H 7.124154 4.292661 8.352504 4.446738 6.245071 36 H 12.624077 4.629937 1.010547 4.596809 2.438833 37 H 12.049618 5.472810 1.008151 4.664680 3.202478 38 H 5.638977 6.643848 8.555682 5.117614 7.338420 39 H 6.931307 5.385590 6.890354 3.752553 5.777377 40 H 7.377984 2.562644 5.879318 2.084970 3.918380 41 H 4.454709 5.721251 8.224941 4.342619 6.721135 42 H 8.310786 3.218311 5.995602 2.614170 4.263276 43 H 6.832322 5.144244 8.288855 4.502331 6.533002 44 H 7.469297 4.358975 4.558976 2.073208 3.848514 45 H 9.761840 5.110518 2.704317 3.351000 3.404598 21 22 23 24 25 21 C 0.000000 22 C 3.369421 0.000000 23 C 1.525433 2.352681 0.000000 24 C 3.239715 1.550191 2.398661 0.000000 25 C 2.543697 2.396698 1.533332 1.541710 0.000000 26 C 5.374271 2.472930 4.723634 3.146659 4.567559 27 C 6.282629 4.175474 6.052589 5.037405 6.320979 28 C 4.058426 2.488386 3.855207 3.571222 4.473524 29 C 5.259308 3.736185 5.199644 4.731887 5.768844 30 H 5.834187 6.803841 5.396562 7.563785 6.595206 31 H 4.579278 6.667968 5.303820 7.365997 6.802498 32 H 7.497074 9.907694 7.769573 10.118062 8.791711 33 H 4.251647 7.008452 4.737469 7.041798 5.754264 34 H 5.141779 2.498882 4.186127 1.913406 3.201660 35 H 4.413158 3.080616 3.142784 2.333464 1.909134 36 H 8.278492 6.032404 8.038243 6.783646 8.175328 37 H 7.836621 6.133810 7.812076 7.038057 8.252804 38 H 1.093717 4.275698 2.171162 3.881200 2.870443 39 H 1.092420 3.318157 2.178252 3.008863 2.768126 40 H 4.260662 1.095688 3.003856 2.179224 2.892717 41 H 2.163339 3.110315 1.094387 3.292941 2.169496 42 H 3.137842 2.172149 2.825473 1.101991 2.186918 43 H 2.625557 3.356151 2.201379 2.202518 1.101738 44 H 3.328947 2.634571 3.295676 3.704159 4.240978 45 H 5.621537 4.617916 5.769920 5.617446 6.518805 26 27 28 29 30 26 C 0.000000 27 C 2.324054 0.000000 28 C 2.425442 2.376463 0.000000 29 C 2.790818 1.431551 1.361223 0.000000 30 H 8.950619 9.708588 7.510014 8.591117 0.000000 31 H 8.271427 8.125845 6.018758 6.711063 4.632552 32 H 12.236195 12.972635 10.610545 11.711894 4.559231 33 H 9.310342 10.126271 7.758869 8.915410 4.101523 34 H 2.672075 4.947347 4.315203 5.174813 8.935675 35 H 4.891528 7.029744 5.545484 6.777073 7.267616 36 H 3.792031 2.028992 4.401599 3.313163 11.599403 37 H 4.372772 2.065094 3.968675 2.630774 10.937731 38 H 6.341340 7.331539 5.143089 6.327961 5.955113 39 H 4.919264 5.710621 3.690927 4.767110 6.860885 40 H 2.656600 4.558652 3.185129 4.314251 6.815516 41 H 5.562935 6.897973 4.652522 6.000251 4.455735 42 H 3.182043 4.753183 3.413543 4.431968 8.159162 43 H 5.314074 6.990417 5.192075 6.431008 7.169014 44 H 3.376816 3.395005 1.082460 2.157953 6.630439 45 H 3.873808 2.210024 2.131903 1.083226 8.718466 31 32 33 34 35 31 H 0.000000 32 H 5.908604 0.000000 33 H 4.156617 3.326007 0.000000 34 H 9.062221 11.829878 8.858813 0.000000 35 H 8.380011 9.784319 7.058318 2.784496 0.000000 36 H 9.975494 14.972340 12.150698 6.287176 8.682616 37 H 8.826981 14.166822 11.459104 6.998607 9.068953 38 H 4.857643 6.966624 3.648978 5.786378 4.674832 39 H 5.151391 8.491076 5.214996 4.834665 4.651409 40 H 7.310299 10.231418 7.521585 2.432309 2.895861 41 H 5.128473 6.916118 4.087619 4.931561 3.360458 42 H 7.329975 10.444763 7.240237 2.436164 3.314325 43 H 7.109707 8.802435 5.674335 3.792422 2.495056 44 H 4.951290 9.591499 6.779467 4.842212 5.542012 45 H 6.362118 11.708805 9.018056 6.217361 7.672494 36 37 38 39 40 36 H 0.000000 37 H 1.731136 0.000000 38 H 9.309632 8.882375 0.000000 39 H 7.642980 7.241255 1.782477 0.000000 40 H 6.256862 6.520725 5.097645 4.347675 0.000000 41 H 8.886131 8.616303 2.483484 3.079935 3.482383 42 H 6.473539 6.662084 3.782420 2.547567 3.038970 43 H 8.815364 8.881818 2.587898 2.723994 3.943200 44 H 5.399391 4.755338 4.415845 3.139641 3.418547 45 H 3.700237 2.501804 6.665595 5.149272 5.237210 41 42 43 44 45 41 H 0.000000 42 H 3.867245 0.000000 43 H 2.784609 2.433234 0.000000 44 H 3.996732 3.588221 4.927686 0.000000 45 H 6.514841 5.255489 7.130931 2.518767 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.203636 -1.506641 -0.932775 2 15 0 1.656769 -0.775268 1.390581 3 15 0 4.899971 0.784318 -0.423921 4 8 0 1.972699 -0.687212 -0.218872 5 8 0 4.517728 -0.821899 -0.258260 6 8 0 0.093230 -0.544111 1.505724 7 8 0 3.154657 -1.029855 -2.428459 8 8 0 1.817970 -2.307104 1.749366 9 8 0 6.491569 0.805832 -0.478657 10 8 0 4.563812 1.399162 0.987427 11 8 0 -3.952141 3.212795 0.014360 12 8 0 -1.406680 3.568624 -0.526803 13 8 0 -1.643221 0.522974 -0.411297 14 8 0 3.119302 -2.951034 -0.627813 15 8 0 2.487025 0.215942 2.135417 16 8 0 4.259376 1.299624 -1.661022 17 8 0 -5.597268 1.318243 -0.938204 18 7 0 -6.694091 -3.044517 -0.111785 19 7 0 -3.906294 -0.107034 -0.356797 20 7 0 -6.158486 -0.868129 -0.565174 21 6 0 -0.482588 0.773796 1.709878 22 6 0 -2.957456 1.011624 -0.564208 23 6 0 -0.841039 1.423624 0.377143 24 6 0 -3.118294 2.173617 0.449199 25 6 0 -1.672794 2.700003 0.550772 26 6 0 -5.277784 0.159541 -0.637799 27 6 0 -5.746543 -2.074377 -0.200650 28 6 0 -3.492643 -1.350345 0.007405 29 6 0 -4.383220 -2.373955 0.117064 30 1 0 3.475852 -0.083022 -2.489451 31 1 0 2.249599 -2.837258 1.027797 32 1 0 6.899596 0.754149 0.402557 33 1 0 3.754477 1.013998 1.452808 34 1 0 -4.731062 2.763748 -0.394512 35 1 0 -2.260358 4.008846 -0.708788 36 1 0 -7.612778 -2.823611 -0.470141 37 1 0 -6.432680 -4.015697 -0.042205 38 1 0 0.219219 1.396786 2.271630 39 1 0 -1.370657 0.592290 2.319608 40 1 0 -3.117700 1.384270 -1.582044 41 1 0 0.066450 1.639261 -0.195263 42 1 0 -3.447251 1.758824 1.415697 43 1 0 -1.484347 3.193121 1.517802 44 1 0 -2.431134 -1.457044 0.190532 45 1 0 -4.061078 -3.364049 0.415922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2620109 0.0660627 0.0592473 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3820.0569647307 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31413662 A.U. after 9 cycles Convg = 0.6245D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000333528 RMS 0.000080938 Step number 84 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.15D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00255 0.00281 0.00350 0.00441 0.00484 Eigenvalues --- 0.00623 0.00944 0.01032 0.01158 0.01239 Eigenvalues --- 0.01758 0.02112 0.02340 0.02526 0.02556 Eigenvalues --- 0.02646 0.02831 0.02895 0.03119 0.03249 Eigenvalues --- 0.03518 0.03689 0.03762 0.04188 0.04436 Eigenvalues --- 0.04734 0.05224 0.05556 0.05755 0.05907 Eigenvalues --- 0.05933 0.06161 0.06250 0.06598 0.07185 Eigenvalues --- 0.07417 0.07830 0.08735 0.09196 0.11916 Eigenvalues --- 0.12017 0.12286 0.12991 0.14133 0.14638 Eigenvalues --- 0.14863 0.15090 0.15508 0.15647 0.15984 Eigenvalues --- 0.15997 0.16003 0.16064 0.16181 0.16659 Eigenvalues --- 0.16827 0.16974 0.17374 0.17793 0.18370 Eigenvalues --- 0.18812 0.18990 0.19291 0.20115 0.20606 Eigenvalues --- 0.21253 0.22158 0.22574 0.22839 0.23135 Eigenvalues --- 0.23942 0.24383 0.24892 0.24979 0.25537 Eigenvalues --- 0.25783 0.26525 0.27215 0.29190 0.29459 Eigenvalues --- 0.29959 0.30955 0.33762 0.33808 0.34069 Eigenvalues --- 0.34320 0.34349 0.34492 0.34589 0.37290 Eigenvalues --- 0.38767 0.40635 0.42182 0.43803 0.44956 Eigenvalues --- 0.46509 0.48324 0.49125 0.49485 0.50554 Eigenvalues --- 0.51657 0.52814 0.53320 0.55953 0.58154 Eigenvalues --- 0.59796 0.61066 0.61465 0.62152 0.67494 Eigenvalues --- 0.67833 0.71458 0.74288 0.76959 0.78198 Eigenvalues --- 0.79689 0.83498 0.88088 0.89670 0.91983 Eigenvalues --- 0.95408 0.96281 0.98972 0.99867 1.00256 Eigenvalues --- 1.02019 1.14803 1.93407 4.779951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.53985 -2.50010 0.03172 -0.06177 -0.18251 DIIS coeff's: 0.23915 -0.02496 -0.16532 0.17279 -0.00483 DIIS coeff's: -0.09902 0.04801 -0.03333 0.10634 -0.13529 DIIS coeff's: 0.13906 -0.15413 0.22111 -0.23235 0.10826 DIIS coeff's: -0.03817 0.01135 0.04147 0.03400 -0.06134 Cosine: 0.677 > 0.500 Length: 0.713 GDIIS step was calculated using 25 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00511199 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10302 -0.00002 -0.00011 0.00002 -0.00009 3.10293 R2 3.07665 0.00023 0.00041 0.00005 0.00046 3.07710 R3 2.96801 -0.00029 -0.00008 -0.00004 -0.00011 2.96790 R4 2.79423 0.00001 0.00005 0.00000 0.00005 2.79428 R5 3.10393 0.00016 0.00019 0.00011 0.00030 3.10423 R6 2.99469 -0.00002 -0.00026 -0.00003 -0.00030 2.99440 R7 2.98866 0.00006 -0.00003 0.00004 0.00001 2.98866 R8 2.81981 -0.00004 0.00002 0.00003 0.00005 2.81987 R9 3.13574 -0.00008 0.00040 0.00002 0.00042 3.13616 R10 3.00974 -0.00008 -0.00003 0.00006 0.00003 3.00977 R11 2.97771 0.00002 -0.00027 0.00001 -0.00025 2.97745 R12 2.80694 -0.00000 0.00005 0.00001 0.00006 2.80700 R13 2.74507 -0.00001 0.00011 -0.00007 0.00004 2.74511 R14 1.89292 0.00008 0.00028 -0.00005 0.00023 1.89315 R15 1.87838 -0.00008 0.00009 0.00001 0.00010 1.87848 R16 1.83770 -0.00002 -0.00007 0.00004 -0.00003 1.83768 R17 1.90849 -0.00000 0.00025 0.00006 0.00031 1.90880 R18 2.64850 0.00002 0.00006 -0.00003 0.00003 2.64853 R19 1.86647 -0.00001 -0.00001 -0.00001 -0.00002 1.86645 R20 2.66343 -0.00002 -0.00003 -0.00001 -0.00004 2.66339 R21 1.84738 0.00003 0.00005 -0.00002 0.00003 1.84741 R22 2.66537 0.00000 -0.00003 0.00007 0.00004 2.66541 R23 2.72298 0.00001 0.00010 -0.00008 0.00002 2.72300 R24 2.34120 -0.00008 -0.00007 -0.00001 -0.00008 2.34113 R25 2.56816 -0.00001 -0.00005 0.00003 -0.00002 2.56814 R26 1.90966 -0.00002 -0.00001 0.00001 -0.00000 1.90965 R27 1.90513 -0.00002 -0.00001 0.00001 -0.00000 1.90513 R28 2.79954 -0.00006 -0.00013 -0.00000 -0.00013 2.79941 R29 2.69311 0.00005 0.00008 0.00009 0.00017 2.69328 R30 2.57001 -0.00002 -0.00001 -0.00001 -0.00002 2.56999 R31 2.56127 0.00001 -0.00006 0.00003 -0.00003 2.56124 R32 2.50530 0.00001 0.00002 -0.00001 0.00001 2.50531 R33 2.88265 0.00005 -0.00014 0.00007 -0.00006 2.88259 R34 2.06683 0.00003 -0.00001 0.00002 0.00001 2.06683 R35 2.06438 -0.00000 0.00006 -0.00005 0.00001 2.06439 R36 2.92944 -0.00003 -0.00001 -0.00005 -0.00006 2.92937 R37 2.07055 -0.00001 0.00001 0.00002 0.00003 2.07058 R38 2.89758 0.00002 -0.00002 0.00007 0.00006 2.89764 R39 2.06809 -0.00003 -0.00000 0.00002 0.00001 2.06811 R40 2.91341 -0.00006 -0.00002 0.00007 0.00006 2.91347 R41 2.08246 0.00000 -0.00000 -0.00000 -0.00000 2.08246 R42 2.08198 0.00001 0.00000 0.00003 0.00003 2.08201 R43 2.70524 0.00000 -0.00001 0.00000 -0.00000 2.70524 R44 2.57234 -0.00002 -0.00001 0.00002 0.00000 2.57234 R45 2.04555 -0.00003 -0.00001 0.00001 -0.00000 2.04555 R46 2.04700 -0.00001 -0.00001 0.00001 0.00000 2.04700 A1 1.78754 -0.00010 -0.00023 0.00005 -0.00018 1.78736 A2 1.81229 -0.00008 -0.00006 0.00005 -0.00001 1.81228 A3 1.93376 0.00004 0.00010 -0.00001 0.00008 1.93384 A4 1.86715 0.00028 0.00018 -0.00003 0.00015 1.86730 A5 1.95134 -0.00010 -0.00013 0.00001 -0.00013 1.95121 A6 2.08422 -0.00005 0.00010 -0.00004 0.00006 2.08428 A7 1.82673 0.00011 -0.00072 0.00006 -0.00066 1.82607 A8 1.82824 -0.00003 0.00022 -0.00016 0.00006 1.82831 A9 1.92461 -0.00011 0.00003 0.00005 0.00008 1.92469 A10 1.79811 0.00007 0.00067 -0.00007 0.00059 1.79870 A11 1.99962 -0.00003 0.00006 -0.00000 0.00006 1.99968 A12 2.06399 0.00002 -0.00028 0.00010 -0.00019 2.06380 A13 1.82008 -0.00002 -0.00021 0.00005 -0.00016 1.81992 A14 1.81227 -0.00013 0.00023 0.00001 0.00024 1.81251 A15 1.89612 0.00010 -0.00001 -0.00000 -0.00001 1.89610 A16 1.81182 0.00003 0.00010 0.00001 0.00012 1.81194 A17 1.97977 -0.00007 -0.00005 0.00000 -0.00005 1.97972 A18 2.11601 0.00008 -0.00007 -0.00006 -0.00013 2.11588 A19 2.14533 -0.00003 0.00016 0.00000 0.00016 2.14548 A20 2.15517 0.00030 -0.00099 -0.00006 -0.00104 2.15413 A21 2.13371 -0.00018 -0.00011 -0.00013 -0.00024 2.13347 A22 1.91233 0.00009 -0.00036 0.00009 -0.00027 1.91205 A23 1.97814 -0.00003 0.00005 0.00000 0.00005 1.97819 A24 1.96864 -0.00003 -0.00002 0.00006 0.00003 1.96867 A25 2.02071 0.00013 0.00030 -0.00008 0.00022 2.02093 A26 1.83437 0.00003 0.00021 -0.00010 0.00012 1.83449 A27 1.82862 0.00000 -0.00007 -0.00002 -0.00009 1.82853 A28 1.94068 -0.00002 -0.00005 0.00001 -0.00004 1.94064 A29 2.04274 0.00000 0.00002 0.00001 0.00003 2.04277 A30 2.10761 -0.00000 0.00005 0.00000 0.00005 2.10766 A31 2.06098 0.00000 0.00004 -0.00000 0.00004 2.06101 A32 2.03478 -0.00006 0.00000 0.00008 0.00008 2.03486 A33 2.13295 0.00005 -0.00000 -0.00004 -0.00005 2.13290 A34 2.11357 0.00001 0.00004 -0.00005 -0.00001 2.11356 A35 2.09752 -0.00001 0.00001 0.00001 0.00003 2.09755 A36 1.93569 0.00026 -0.00038 -0.00000 -0.00038 1.93530 A37 1.91199 -0.00013 -0.00004 -0.00009 -0.00015 1.91184 A38 1.82342 -0.00004 0.00047 -0.00002 0.00046 1.82388 A39 1.93571 -0.00004 -0.00003 0.00003 -0.00001 1.93570 A40 1.94700 -0.00007 -0.00003 0.00004 0.00001 1.94701 A41 1.90668 0.00002 0.00005 0.00005 0.00009 1.90678 A42 1.89653 0.00001 -0.00009 -0.00006 -0.00015 1.89638 A43 1.86032 0.00001 -0.00017 0.00004 -0.00014 1.86018 A44 1.93351 0.00001 0.00019 -0.00010 0.00009 1.93360 A45 1.99110 0.00000 0.00026 0.00003 0.00030 1.99140 A46 1.86837 -0.00001 -0.00011 0.00014 0.00003 1.86840 A47 1.91471 -0.00002 -0.00007 -0.00005 -0.00013 1.91458 A48 1.92048 0.00005 -0.00011 -0.00003 -0.00014 1.92035 A49 1.85488 -0.00000 0.00011 0.00000 0.00011 1.85498 A50 1.87402 -0.00002 0.00018 -0.00013 0.00006 1.87408 A51 1.96399 -0.00005 -0.00006 0.00007 0.00001 1.96401 A52 1.92416 0.00003 -0.00006 0.00005 -0.00002 1.92414 A53 1.92305 -0.00001 -0.00004 0.00003 -0.00002 1.92304 A54 1.99839 -0.00002 0.00002 0.00005 0.00007 1.99847 A55 1.90193 -0.00003 -0.00000 -0.00006 -0.00006 1.90187 A56 1.95368 0.00002 0.00002 -0.00000 0.00001 1.95370 A57 1.77391 0.00001 -0.00011 -0.00000 -0.00012 1.77380 A58 1.89883 0.00001 0.00004 -0.00004 0.00001 1.89884 A59 1.92903 -0.00000 0.00001 0.00006 0.00007 1.92910 A60 1.90077 0.00002 0.00009 -0.00002 0.00008 1.90085 A61 1.91461 -0.00003 0.00003 -0.00010 -0.00007 1.91453 A62 1.94221 0.00001 -0.00003 0.00002 -0.00001 1.94219 A63 1.78946 -0.00000 0.00003 0.00002 0.00005 1.78951 A64 1.95971 0.00001 -0.00017 0.00017 -0.00000 1.95971 A65 1.95090 -0.00000 0.00006 -0.00010 -0.00003 1.95087 A66 2.06113 -0.00005 -0.00008 0.00003 -0.00005 2.06108 A67 2.15863 0.00006 0.00015 -0.00004 0.00010 2.15873 A68 2.06342 -0.00001 -0.00006 0.00001 -0.00005 2.06336 A69 2.03851 0.00000 -0.00001 0.00002 0.00000 2.03851 A70 2.09451 -0.00001 -0.00000 -0.00000 -0.00000 2.09451 A71 2.14998 0.00001 0.00001 -0.00001 0.00000 2.14998 A72 2.10603 -0.00001 -0.00003 0.00004 0.00001 2.10604 A73 2.01938 0.00001 0.00001 -0.00007 -0.00006 2.01932 A74 2.15776 -0.00000 0.00002 0.00003 0.00005 2.15780 A75 2.03512 0.00001 -0.00001 0.00001 0.00000 2.03513 A76 2.13616 0.00000 -0.00001 -0.00002 -0.00003 2.13613 A77 2.11179 -0.00001 0.00001 0.00001 0.00003 2.11181 D1 -1.13639 0.00029 -0.00076 0.00013 -0.00064 -1.13703 D2 -3.07782 0.00004 -0.00086 0.00013 -0.00074 -3.07856 D3 0.94702 0.00013 -0.00102 0.00016 -0.00085 0.94617 D4 -1.07766 0.00028 0.00117 0.00005 0.00123 -1.07643 D5 0.82234 0.00025 0.00109 0.00011 0.00120 0.82354 D6 3.13447 0.00033 0.00126 0.00004 0.00130 3.13577 D7 1.25407 -0.00006 -0.00113 -0.00037 -0.00150 1.25257 D8 -0.62854 -0.00002 -0.00092 -0.00043 -0.00135 -0.62989 D9 -2.86555 -0.00010 -0.00098 -0.00038 -0.00136 -2.86691 D10 -2.62573 0.00006 -0.00001 -0.00020 -0.00020 -2.62593 D11 -0.73997 0.00016 0.00054 -0.00031 0.00023 -0.73974 D12 1.49850 0.00009 0.00036 -0.00026 0.00009 1.49858 D13 -1.60775 -0.00010 -0.00627 -0.00026 -0.00653 -1.61428 D14 2.76764 -0.00013 -0.00652 -0.00008 -0.00659 2.76105 D15 0.50223 -0.00018 -0.00670 -0.00015 -0.00685 0.49538 D16 0.21691 -0.00014 0.00064 0.00007 0.00071 0.21762 D17 2.12358 -0.00001 0.00018 0.00006 0.00023 2.12381 D18 -1.93419 0.00002 0.00061 0.00006 0.00068 -1.93351 D19 -2.53035 0.00031 -0.00054 0.00026 -0.00028 -2.53063 D20 1.86014 0.00033 -0.00066 0.00023 -0.00043 1.85970 D21 -0.41395 0.00026 -0.00072 0.00029 -0.00043 -0.41438 D22 -1.41249 0.00006 -0.00114 -0.00049 -0.00163 -1.41412 D23 0.48054 -0.00008 -0.00092 -0.00046 -0.00138 0.47916 D24 2.81085 -0.00000 -0.00096 -0.00052 -0.00149 2.80936 D25 -0.63530 0.00004 0.00001 -0.00006 -0.00004 -0.63535 D26 -2.53413 0.00010 0.00012 -0.00012 0.00000 -2.53412 D27 1.49924 0.00011 0.00015 -0.00009 0.00006 1.49930 D28 1.62154 0.00006 0.00747 0.00018 0.00766 1.62919 D29 -0.52091 0.00003 0.00781 0.00021 0.00802 -0.51289 D30 -2.56172 0.00009 0.00754 0.00021 0.00774 -2.55398 D31 0.75862 -0.00001 -0.00133 0.00038 -0.00094 0.75768 D32 2.73122 -0.00002 -0.00145 0.00037 -0.00108 2.73015 D33 -1.41291 -0.00002 -0.00142 0.00040 -0.00102 -1.41393 D34 2.52221 -0.00001 -0.00016 0.00020 0.00004 2.52225 D35 0.57652 -0.00000 -0.00026 0.00023 -0.00002 0.57650 D36 -1.59152 0.00001 -0.00033 0.00041 0.00008 -1.59144 D37 -2.37499 -0.00001 -0.00208 0.00002 -0.00206 -2.37705 D38 -0.22182 0.00000 -0.00192 0.00004 -0.00187 -0.22370 D39 1.86032 -0.00001 -0.00201 -0.00006 -0.00206 1.85826 D40 1.96621 -0.00004 0.00171 0.00009 0.00180 1.96801 D41 -0.16475 -0.00001 0.00178 0.00002 0.00179 -0.16296 D42 -2.22253 0.00002 0.00168 0.00005 0.00173 -2.22080 D43 0.16798 -0.00001 -0.00021 -0.00006 -0.00027 0.16771 D44 -2.99352 -0.00000 -0.00015 -0.00002 -0.00017 -2.99369 D45 2.90388 0.00000 0.00010 -0.00004 0.00006 2.90393 D46 -0.25762 0.00001 0.00015 0.00001 0.00015 -0.25747 D47 -3.00783 -0.00005 0.00023 -0.00020 0.00003 -3.00781 D48 1.20273 -0.00007 0.00035 -0.00023 0.00012 1.20285 D49 -0.91885 -0.00004 0.00035 -0.00028 0.00007 -0.91878 D50 0.06861 -0.00005 0.00069 -0.00039 0.00030 0.06891 D51 -2.00401 -0.00007 0.00081 -0.00041 0.00040 -2.00361 D52 2.15759 -0.00004 0.00081 -0.00046 0.00035 2.15794 D53 -0.08950 -0.00000 -0.00022 -0.00008 -0.00029 -0.08979 D54 3.04904 -0.00003 -0.00053 -0.00007 -0.00060 3.04844 D55 3.11647 -0.00000 -0.00067 0.00010 -0.00057 3.11590 D56 -0.02818 -0.00003 -0.00098 0.00011 -0.00087 -0.02905 D57 -3.07729 0.00002 0.00004 0.00017 0.00021 -3.07707 D58 0.05777 0.00001 -0.00016 0.00023 0.00007 0.05784 D59 -0.00374 0.00002 0.00052 -0.00001 0.00051 -0.00323 D60 3.13132 0.00000 0.00032 0.00004 0.00036 3.13168 D61 -3.10909 -0.00001 0.00046 -0.00013 0.00033 -3.10876 D62 0.03574 0.00002 0.00079 -0.00014 0.00066 0.03640 D63 3.10789 -0.00000 -0.00012 0.00012 -0.00001 3.10788 D64 -0.01311 -0.00000 -0.00018 0.00007 -0.00011 -0.01322 D65 0.89998 0.00004 0.00046 -0.00023 0.00024 0.90022 D66 2.96488 0.00004 0.00049 -0.00020 0.00029 2.96517 D67 -1.16381 0.00001 0.00034 -0.00008 0.00026 -1.16355 D68 3.02864 0.00002 0.00011 -0.00033 -0.00022 3.02842 D69 -1.18965 0.00002 0.00013 -0.00030 -0.00017 -1.18982 D70 0.96484 -0.00000 -0.00001 -0.00018 -0.00019 0.96465 D71 -1.12483 -0.00003 0.00013 -0.00023 -0.00010 -1.12493 D72 0.94007 -0.00003 0.00015 -0.00019 -0.00005 0.94002 D73 3.09456 -0.00005 0.00001 -0.00008 -0.00007 3.09449 D74 2.55539 -0.00002 0.00121 -0.00015 0.00106 2.55645 D75 0.50814 0.00001 0.00126 -0.00010 0.00116 0.50930 D76 -1.52745 0.00000 0.00128 -0.00015 0.00114 -1.52631 D77 -1.63471 -0.00000 0.00113 -0.00018 0.00095 -1.63375 D78 2.60122 0.00003 0.00119 -0.00013 0.00106 2.60228 D79 0.56564 0.00002 0.00121 -0.00018 0.00103 0.56668 D80 0.46107 -0.00002 0.00112 -0.00002 0.00110 0.46218 D81 -1.58618 0.00001 0.00117 0.00003 0.00121 -1.58498 D82 2.66142 -0.00000 0.00119 -0.00001 0.00118 2.66260 D83 -1.55006 0.00003 -0.00096 0.00003 -0.00093 -1.55099 D84 0.47756 0.00001 -0.00087 -0.00008 -0.00096 0.47660 D85 2.57404 0.00001 -0.00086 -0.00010 -0.00097 2.57307 D86 2.63005 0.00001 -0.00086 0.00002 -0.00084 2.62921 D87 -1.62552 -0.00002 -0.00077 -0.00009 -0.00087 -1.62639 D88 0.47096 -0.00002 -0.00076 -0.00011 -0.00088 0.47008 D89 0.47494 0.00000 -0.00070 -0.00011 -0.00081 0.47413 D90 2.50256 -0.00002 -0.00062 -0.00022 -0.00084 2.50172 D91 -1.68415 -0.00002 -0.00061 -0.00024 -0.00085 -1.68500 D92 -0.68156 0.00002 -0.00006 0.00003 -0.00002 -0.68159 D93 -2.69920 0.00002 -0.00019 0.00008 -0.00011 -2.69931 D94 1.48141 0.00001 -0.00004 -0.00008 -0.00012 1.48129 D95 1.43435 -0.00000 -0.00009 0.00006 -0.00003 1.43432 D96 -0.58329 -0.00001 -0.00022 0.00011 -0.00011 -0.58339 D97 -2.68587 -0.00001 -0.00007 -0.00005 -0.00012 -2.68599 D98 -2.83538 0.00001 -0.00009 0.00004 -0.00005 -2.83543 D99 1.43017 0.00000 -0.00022 0.00009 -0.00013 1.43004 D100 -0.67241 -0.00000 -0.00007 -0.00007 -0.00014 -0.67255 D101 -3.13905 -0.00001 -0.00035 -0.00002 -0.00037 -3.13942 D102 0.01858 -0.00000 -0.00004 -0.00016 -0.00020 0.01837 D103 -0.01869 -0.00001 -0.00030 0.00003 -0.00027 -0.01896 D104 3.13894 -0.00000 0.00001 -0.00011 -0.00010 3.13884 D105 0.02610 0.00000 0.00011 -0.00006 0.00005 0.02615 D106 -3.13129 -0.00001 -0.00020 0.00008 -0.00011 -3.13140 D107 -3.10843 0.00002 0.00033 -0.00012 0.00021 -3.10821 D108 0.01737 0.00001 0.00002 0.00002 0.00005 0.01742 Item Value Threshold Converged? Maximum Force 0.000334 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.024964 0.010000 NO RMS Displacement 0.005105 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885647 0.000000 3 P 2.895278 4.029219 0.000000 4 O 1.642002 1.642690 3.281008 0.000000 5 O 1.628333 3.302905 1.659584 2.548861 0.000000 6 O 4.067349 1.584566 5.344932 2.554179 4.771106 7 O 1.570543 4.110314 3.217864 2.529073 2.571476 8 O 3.123550 1.581533 4.876125 2.554006 3.678454 9 O 4.045196 5.418844 1.592700 4.764886 2.567934 10 O 3.738744 3.651333 1.575601 3.536967 2.547268 11 O 8.636525 7.021400 9.196283 7.107269 9.395204 12 O 6.881318 5.654390 6.902587 5.453357 7.389405 13 O 5.293185 3.982594 6.555546 3.828842 6.318599 14 O 1.478669 3.308550 4.142984 2.570427 2.574094 15 O 3.591289 1.492209 3.562457 2.573728 3.306688 16 O 3.084540 4.513876 1.485403 3.352536 2.556631 17 O 9.257359 7.905890 10.530996 7.875318 10.372647 18 N 10.060951 8.788891 12.220130 8.991073 11.440648 19 N 7.282106 5.874535 8.858459 5.919789 8.465530 20 N 9.403919 8.062344 11.189138 8.150873 10.691499 21 C 5.079144 2.660229 5.789192 3.449992 5.606896 22 C 6.679418 5.324940 7.869193 5.237074 7.713706 23 C 5.172780 3.482211 5.836503 3.576219 5.852567 24 C 7.455430 5.693430 8.189923 5.887221 8.241303 25 C 6.618544 4.887997 6.920253 5.043954 7.175554 26 C 8.662125 7.290656 10.206489 7.322693 9.862986 27 C 9.009616 7.688746 11.032377 7.852306 10.350665 28 C 6.775276 5.368579 8.676926 5.519660 8.042134 29 C 7.718793 6.382219 9.826717 6.593266 9.052599 30 H 2.126822 4.340334 2.654478 2.788263 2.571435 31 H 2.554551 2.176048 4.716448 2.501031 3.295886 32 H 4.534520 5.550223 2.163929 5.170267 2.932330 33 H 3.513858 2.756497 2.210812 2.975926 2.623718 34 H 9.040030 7.521111 9.839357 7.552464 9.930605 35 H 7.780433 6.533468 7.866350 6.351977 8.346550 36 H 10.917670 9.679564 13.029133 9.833081 12.306547 37 H 10.007293 8.837088 12.319060 9.050113 11.417957 38 H 5.253240 2.747156 5.432180 3.690452 5.456806 39 H 5.994204 3.447728 6.845469 4.390942 6.581741 40 H 6.996436 6.029466 8.131356 5.673911 8.069677 41 H 4.514409 3.302735 4.920704 3.017547 5.096742 42 H 7.780907 5.699963 8.606320 6.174468 8.544119 43 H 7.082845 5.063292 7.097075 5.485735 7.440874 44 H 5.756580 4.320414 7.696651 4.498415 7.001759 45 H 7.627897 6.357554 9.915848 6.638873 8.981635 6 7 8 9 10 6 O 0.000000 7 O 5.007595 0.000000 8 O 2.478815 4.568669 0.000000 9 O 6.831951 4.278316 6.042017 0.000000 10 O 4.899775 4.421939 4.674663 2.493551 0.000000 11 O 5.719097 8.646950 8.174105 10.734700 8.762455 12 O 4.826162 6.767249 7.082122 8.374646 6.533268 13 O 2.797536 5.446044 4.971048 8.147251 6.426157 14 O 4.415974 2.633360 2.785482 5.051249 4.859636 15 O 2.589232 4.778353 2.638519 4.818035 2.650643 16 O 5.544771 2.689415 5.530576 2.573810 2.667563 17 O 6.468859 9.201075 8.686058 12.116073 10.344892 18 N 7.415959 10.327724 8.751335 13.748452 12.156559 19 N 4.435775 7.431249 6.490214 10.445851 8.710515 20 N 6.596956 9.514016 8.435786 12.768185 11.072062 21 C 1.452647 5.801042 3.844399 7.308344 5.133343 22 C 4.002082 6.724604 6.263936 9.458881 7.692277 23 C 2.452935 5.475183 4.785728 7.412488 5.440836 24 C 4.338232 7.623421 6.794514 9.755796 7.740742 25 C 3.814950 6.802290 6.222277 8.448249 6.386524 26 C 5.828104 8.718448 7.888568 11.795790 10.054687 27 C 6.277154 9.247706 7.822212 12.582864 10.947916 28 C 3.972057 7.099120 5.677125 10.233011 8.572447 29 C 5.035107 8.079859 6.419870 11.352832 9.752648 30 H 5.253028 1.001812 5.065559 3.731711 3.932934 31 H 3.184408 4.004002 0.994049 5.791626 4.826893 32 H 7.015464 5.022521 6.085297 0.972456 2.492568 33 H 3.977241 4.427715 3.855036 3.356666 1.010094 34 H 6.150998 9.001695 8.559067 11.398928 9.497247 35 H 5.583025 7.612188 7.913539 9.329913 7.503238 36 H 8.279357 11.102715 9.709227 14.571335 12.973705 37 H 7.556299 10.331068 8.621362 13.808349 12.304295 38 H 2.090269 6.050144 4.064848 6.869808 4.525014 39 H 2.024419 6.760752 4.344344 8.345751 6.131396 40 H 4.854055 6.792778 7.012297 9.698156 8.103097 41 H 2.767347 4.664578 4.740543 6.491499 4.660472 42 H 4.225246 8.144498 6.661075 10.165191 8.029974 43 H 4.056361 7.421656 6.419077 8.562812 6.329474 44 H 2.991898 6.194848 4.612145 9.236264 7.601136 45 H 5.141853 8.108347 6.127647 11.388614 9.873148 11 12 13 14 15 11 O 0.000000 12 O 2.626445 0.000000 13 O 3.570587 3.057742 0.000000 14 O 9.414348 7.948976 5.911486 0.000000 15 O 7.411999 5.788118 4.864651 4.250109 0.000000 16 O 8.606013 6.218717 6.090600 4.519950 4.326836 17 O 2.683623 4.773433 4.067585 9.725654 8.720496 18 N 6.832758 8.476955 6.190618 9.839823 10.002639 19 N 3.340581 4.448078 2.349598 7.597810 6.872239 20 N 4.675122 6.500732 4.727018 9.522954 9.125167 21 C 4.567908 3.696808 2.430784 5.686347 3.049241 22 C 2.483850 2.990535 1.410475 7.268336 6.130833 23 C 3.607265 2.395504 1.440950 5.994531 3.954423 24 C 1.401542 2.414121 2.374926 8.154457 6.171923 25 C 2.397095 1.409405 2.380444 7.511177 5.097334 26 C 3.391679 5.158873 3.659702 8.969082 8.247875 27 C 5.587315 7.126075 4.860556 8.932348 8.863375 28 C 4.585847 5.369722 2.665214 6.845161 6.541062 29 C 5.603949 6.677512 4.021973 7.573618 7.618568 30 H 8.518853 6.420859 5.570382 3.437885 4.739036 31 H 8.729241 7.544781 5.348680 1.873526 3.256287 32 H 11.136988 8.823945 8.591145 5.394431 4.770902 33 H 8.142873 6.091916 5.734618 4.522044 1.644841 34 H 0.987684 3.422372 3.815204 9.725712 8.061940 35 H 2.004428 0.977606 3.553217 8.809527 6.709967 36 H 7.076193 8.909097 6.843556 10.747157 10.868110 37 H 7.642311 9.111221 6.608265 9.640678 10.114240 38 H 5.079255 3.897195 3.380768 5.975222 2.555762 39 H 4.341934 4.118409 2.745244 6.435451 3.876245 40 H 2.566960 2.967388 2.070498 7.671110 6.828261 41 H 4.320552 2.449884 2.053283 5.539654 3.653283 42 H 2.081532 3.348518 2.848821 8.342736 6.172106 43 H 2.889679 2.080235 3.297830 7.977134 4.999375 44 H 4.913999 5.179259 2.213987 5.817755 5.550980 45 H 6.589618 7.483308 4.651455 7.278398 7.662895 16 17 18 19 20 16 O 0.000000 17 O 9.892312 0.000000 18 N 11.890223 4.573807 0.000000 19 N 8.395245 2.286675 4.057181 0.000000 20 N 10.704500 2.287880 2.286722 2.386458 0.000000 21 C 5.841379 5.786976 7.519004 4.097147 6.334494 22 C 7.313661 2.683840 5.533402 1.481384 3.712131 23 C 5.499373 4.936123 7.380899 3.504521 5.867261 24 C 7.730934 2.967133 6.351168 2.544161 4.419177 25 C 6.491444 4.419014 7.659257 3.700513 5.839932 26 C 9.667508 1.238870 3.542396 1.425223 1.355351 27 C 10.665912 3.475076 1.359002 2.698410 1.325755 28 C 8.366317 3.527732 3.624035 1.359981 2.768963 29 C 9.562829 4.027367 2.417041 2.364517 2.425810 30 H 1.791593 9.326284 10.865281 7.696632 9.868393 31 H 5.326536 9.103748 9.028187 6.884588 8.791291 32 H 3.394933 12.587301 14.131277 10.873263 13.200936 33 H 3.167487 9.659438 11.321062 7.953756 10.292704 34 H 9.206159 1.770320 6.137186 2.986663 3.905722 35 H 7.135737 4.291407 8.351813 4.446208 6.244176 36 H 12.629992 4.629975 1.010544 4.596823 2.438841 37 H 12.054065 5.472845 1.008149 4.664682 3.202498 38 H 5.636228 6.645574 8.559779 5.119768 7.341644 39 H 6.930921 5.388485 6.895318 3.755679 5.781782 40 H 7.387437 2.562838 5.879112 2.084944 3.918249 41 H 4.461397 5.720572 8.225194 4.342548 6.720985 42 H 8.316538 3.219504 5.997149 2.614759 4.264918 43 H 6.837816 5.144539 8.290344 4.502856 6.534120 44 H 7.474172 4.358935 4.558982 2.073162 3.848519 45 H 9.765686 5.110499 2.704271 3.351011 3.404591 21 22 23 24 25 21 C 0.000000 22 C 3.370217 0.000000 23 C 1.525399 2.352675 0.000000 24 C 3.240359 1.550158 2.398756 0.000000 25 C 2.543705 2.396584 1.533362 1.541740 0.000000 26 C 5.376682 2.473005 4.724244 3.147083 4.567878 27 C 6.285930 4.175408 6.053573 5.037857 6.321636 28 C 4.060970 2.488281 3.856081 3.571174 4.473921 29 C 5.262387 3.736090 5.200665 4.732031 5.769418 30 H 5.836753 6.817861 5.406068 7.576834 6.607141 31 H 4.579756 6.676762 5.309442 7.371528 6.807129 32 H 7.495375 9.913710 7.772946 10.121022 8.793855 33 H 4.248854 7.010818 4.738950 7.042229 5.754644 34 H 5.142563 2.498713 4.186061 1.913496 3.201523 35 H 4.413084 3.080351 3.142826 2.333288 1.909067 36 H 8.282068 6.032335 8.039228 6.784311 8.176078 37 H 7.840199 6.133697 7.813142 7.038531 8.253564 38 H 1.093721 4.276367 2.171128 3.881979 2.870518 39 H 1.092427 3.319550 2.178237 3.009826 2.768124 40 H 4.260664 1.095706 3.003011 2.179116 2.891874 41 H 2.163300 3.109744 1.094395 3.292790 2.169517 42 H 3.138702 2.172126 2.825548 1.101990 2.186995 43 H 2.625371 3.356079 2.201418 2.202534 1.101754 44 H 3.330931 2.634404 3.296461 3.703801 4.241211 45 H 5.624678 4.617827 5.771045 5.617524 6.519441 26 27 28 29 30 26 C 0.000000 27 C 2.324065 0.000000 28 C 2.425503 2.376466 0.000000 29 C 2.790852 1.431549 1.361226 0.000000 30 H 8.964428 9.718935 7.519987 8.599948 0.000000 31 H 8.281226 8.135811 6.028561 6.720906 4.632404 32 H 12.242796 12.979900 10.617588 11.719241 4.559349 33 H 9.312935 10.129430 7.762060 8.918756 4.101828 34 H 2.671619 4.946916 4.314615 5.174240 8.951439 35 H 4.890617 7.029076 5.545210 6.776684 7.284653 36 H 3.792030 2.029001 4.401602 3.313170 11.609705 37 H 4.372799 2.065112 3.968672 2.630788 10.945571 38 H 6.343793 7.335142 5.145707 6.331303 5.954868 39 H 4.922874 5.715181 3.694156 4.771078 6.863751 40 H 2.656680 4.558533 3.185182 4.314242 6.831654 41 H 5.562667 6.898168 4.652995 6.000782 4.466091 42 H 3.183325 4.754469 3.413596 4.432486 8.169620 43 H 5.314767 6.991622 5.192662 6.431944 7.178501 44 H 3.376863 3.395017 1.082459 2.157980 6.638999 45 H 3.873842 2.210004 2.131922 1.083227 8.725175 31 32 33 34 35 31 H 0.000000 32 H 5.910381 0.000000 33 H 4.155694 3.326182 0.000000 34 H 9.069392 11.834125 8.859799 0.000000 35 H 8.387091 9.789163 7.060457 2.783680 0.000000 36 H 9.985560 14.979837 12.153892 6.286919 8.681747 37 H 8.836755 14.174593 11.462594 6.998219 9.068325 38 H 4.855318 6.961462 3.643529 5.787201 4.674558 39 H 5.150211 8.487861 5.210644 4.836132 4.651479 40 H 7.320518 10.238477 7.524250 2.432356 2.894894 41 H 5.135776 6.921795 4.091814 4.930916 3.360287 42 H 7.333184 10.445652 7.239137 2.436669 3.314184 43 H 7.111491 8.801488 5.672612 3.792445 2.494960 44 H 4.960993 9.598566 6.782829 4.841575 5.541981 45 H 6.371677 11.716405 9.021659 6.216767 7.672258 36 37 38 39 40 36 H 0.000000 37 H 1.731150 0.000000 38 H 9.313649 8.886454 0.000000 39 H 7.648004 7.246037 1.782546 0.000000 40 H 6.256630 6.520523 5.097278 4.348571 0.000000 41 H 8.886139 8.616616 2.483365 3.079918 3.480582 42 H 6.475319 6.663383 3.783712 2.548747 3.039091 43 H 8.816855 8.883233 2.588025 2.723454 3.942480 44 H 5.399401 4.755350 4.417897 3.141698 3.418612 45 H 3.700215 2.501784 6.669126 5.153051 5.237231 41 42 43 44 45 41 H 0.000000 42 H 3.867250 0.000000 43 H 2.784956 2.433345 0.000000 44 H 3.997502 3.587532 4.927925 0.000000 45 H 6.515662 5.255777 7.131906 2.518837 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.212033 -1.509744 -0.928729 2 15 0 1.658793 -0.772475 1.388779 3 15 0 4.901954 0.786371 -0.424094 4 8 0 1.978637 -0.689335 -0.220326 5 8 0 4.523896 -0.820580 -0.253796 6 8 0 0.094891 -0.542112 1.498295 7 8 0 3.165367 -1.038586 -2.426205 8 8 0 1.820926 -2.302906 1.753114 9 8 0 6.493595 0.811934 -0.476215 10 8 0 4.561612 1.405210 0.984353 11 8 0 -3.957926 3.211220 0.016659 12 8 0 -1.414041 3.568940 -0.530057 13 8 0 -1.648267 0.522417 -0.413350 14 8 0 3.129198 -2.953129 -0.618499 15 8 0 2.486112 0.222040 2.132532 16 8 0 4.262147 1.295767 -1.664088 17 8 0 -5.603251 1.316814 -0.935161 18 7 0 -6.697086 -3.047154 -0.111134 19 7 0 -3.910972 -0.108105 -0.356644 20 7 0 -6.163001 -0.870180 -0.563499 21 6 0 -0.481800 0.775157 1.704241 22 6 0 -2.962780 1.010910 -0.564574 23 6 0 -0.844662 1.424204 0.372359 24 6 0 -3.122411 2.172500 0.449437 25 6 0 -1.677051 2.699939 0.547944 26 6 0 -5.282974 0.158059 -0.635980 27 6 0 -5.750161 -2.076414 -0.199923 28 6 0 -3.496471 -1.351341 0.006818 29 6 0 -4.386475 -2.375422 0.116761 30 1 0 3.484177 -0.090975 -2.489627 31 1 0 2.255583 -2.834907 1.034656 32 1 0 6.900265 0.765677 0.405913 33 1 0 3.752385 1.019566 1.449886 34 1 0 -4.736998 2.761846 -0.391543 35 1 0 -2.268524 4.008480 -0.709998 36 1 0 -7.616168 -2.826516 -0.468635 37 1 0 -6.435119 -4.018231 -0.042230 38 1 0 0.221214 1.398883 2.263672 39 1 0 -1.367937 0.593113 2.316629 40 1 0 -3.124308 1.384058 -1.582042 41 1 0 0.060998 1.640459 -0.202717 42 1 0 -3.448994 1.757213 1.416526 43 1 0 -1.486902 3.193088 1.514644 44 1 0 -2.434754 -1.457574 0.188989 45 1 0 -4.063649 -3.365501 0.414935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2620749 0.0659572 0.0591448 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3819.0469001268 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31414082 A.U. after 9 cycles Convg = 0.7622D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000491291 RMS 0.000076350 Step number 85 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 1.97D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00260 0.00282 0.00329 0.00442 0.00484 Eigenvalues --- 0.00618 0.00939 0.01032 0.01176 0.01244 Eigenvalues --- 0.01691 0.02113 0.02332 0.02520 0.02553 Eigenvalues --- 0.02645 0.02813 0.02893 0.03069 0.03249 Eigenvalues --- 0.03498 0.03703 0.03760 0.04034 0.04436 Eigenvalues --- 0.04726 0.05218 0.05558 0.05763 0.05893 Eigenvalues --- 0.05936 0.06162 0.06257 0.06590 0.07188 Eigenvalues --- 0.07412 0.07826 0.08758 0.09192 0.11688 Eigenvalues --- 0.11973 0.12250 0.12870 0.14013 0.14181 Eigenvalues --- 0.14653 0.15088 0.15443 0.15579 0.15980 Eigenvalues --- 0.15997 0.16003 0.16049 0.16180 0.16608 Eigenvalues --- 0.16668 0.16988 0.17379 0.17571 0.18329 Eigenvalues --- 0.18713 0.18960 0.19178 0.20124 0.20603 Eigenvalues --- 0.21313 0.22113 0.22508 0.22692 0.23197 Eigenvalues --- 0.23912 0.24360 0.24909 0.24979 0.25669 Eigenvalues --- 0.25689 0.26534 0.27188 0.29036 0.29357 Eigenvalues --- 0.29792 0.30584 0.32103 0.33809 0.34030 Eigenvalues --- 0.34248 0.34324 0.34465 0.34523 0.34598 Eigenvalues --- 0.38626 0.39374 0.41191 0.43305 0.44688 Eigenvalues --- 0.45997 0.48098 0.48694 0.49485 0.50398 Eigenvalues --- 0.51614 0.52749 0.53323 0.54099 0.56817 Eigenvalues --- 0.59213 0.61063 0.61355 0.61511 0.63558 Eigenvalues --- 0.67602 0.71454 0.74143 0.76961 0.77805 Eigenvalues --- 0.79008 0.83373 0.85230 0.89736 0.91375 Eigenvalues --- 0.95292 0.96364 0.98843 0.99806 1.00219 Eigenvalues --- 1.01630 1.14859 1.75332 3.747621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.351 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74966 0.55700 -1.43916 0.23776 -0.13121 DIIS coeff's: -0.12176 0.20300 0.00401 -0.19363 0.26246 DIIS coeff's: -0.13618 -0.05934 0.14669 -0.10685 0.03237 DIIS coeff's: -0.08720 0.11911 0.01572 0.00868 -0.16155 DIIS coeff's: 0.13778 -0.01822 -0.04684 0.09566 -0.06794 Cosine: 0.569 > 0.500 Length: 0.810 GDIIS step was calculated using 25 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00382172 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10293 0.00002 -0.00032 0.00003 -0.00029 3.10265 R2 3.07710 0.00018 0.00048 -0.00000 0.00048 3.07759 R3 2.96790 -0.00026 -0.00008 -0.00007 -0.00016 2.96774 R4 2.79428 -0.00001 0.00008 -0.00001 0.00008 2.79436 R5 3.10423 0.00008 0.00062 0.00005 0.00067 3.10491 R6 2.99440 0.00007 -0.00037 0.00001 -0.00037 2.99403 R7 2.98866 0.00003 -0.00009 -0.00002 -0.00011 2.98856 R8 2.81987 -0.00005 0.00004 0.00001 0.00005 2.81992 R9 3.13616 -0.00012 0.00039 -0.00012 0.00028 3.13644 R10 3.00977 -0.00008 -0.00001 0.00000 -0.00001 3.00976 R11 2.97745 0.00007 -0.00028 0.00006 -0.00022 2.97723 R12 2.80700 -0.00001 0.00004 0.00001 0.00005 2.80706 R13 2.74511 0.00002 0.00009 -0.00006 0.00004 2.74514 R14 1.89315 0.00002 0.00019 -0.00006 0.00012 1.89327 R15 1.87848 -0.00010 0.00015 -0.00002 0.00013 1.87861 R16 1.83768 -0.00001 -0.00005 0.00002 -0.00003 1.83764 R17 1.90880 -0.00006 0.00024 -0.00003 0.00021 1.90901 R18 2.64853 0.00001 0.00003 0.00001 0.00004 2.64857 R19 1.86645 0.00000 -0.00006 0.00003 -0.00004 1.86641 R20 2.66339 -0.00000 -0.00003 0.00003 0.00000 2.66339 R21 1.84741 0.00002 0.00003 -0.00001 0.00002 1.84743 R22 2.66541 -0.00001 0.00005 0.00001 0.00006 2.66547 R23 2.72300 0.00002 0.00000 -0.00003 -0.00003 2.72297 R24 2.34113 -0.00003 -0.00010 0.00001 -0.00009 2.34104 R25 2.56814 -0.00001 -0.00002 0.00001 -0.00002 2.56812 R26 1.90965 -0.00002 -0.00001 0.00000 -0.00001 1.90964 R27 1.90513 -0.00002 -0.00001 -0.00000 -0.00001 1.90511 R28 2.79941 -0.00005 -0.00012 -0.00001 -0.00013 2.79928 R29 2.69328 0.00002 0.00019 0.00002 0.00021 2.69349 R30 2.56999 -0.00001 -0.00001 0.00001 -0.00000 2.56999 R31 2.56124 0.00000 -0.00003 -0.00000 -0.00003 2.56121 R32 2.50531 0.00000 0.00001 -0.00001 -0.00000 2.50531 R33 2.88259 0.00003 -0.00007 0.00003 -0.00005 2.88254 R34 2.06683 0.00001 -0.00002 0.00002 -0.00000 2.06683 R35 2.06439 0.00000 0.00002 -0.00001 0.00001 2.06440 R36 2.92937 -0.00003 0.00002 -0.00003 -0.00001 2.92936 R37 2.07058 -0.00001 0.00001 0.00001 0.00002 2.07060 R38 2.89764 0.00001 -0.00004 -0.00001 -0.00004 2.89760 R39 2.06811 -0.00003 0.00001 -0.00001 -0.00000 2.06810 R40 2.91347 -0.00006 0.00000 0.00003 0.00004 2.91350 R41 2.08246 0.00001 -0.00002 0.00001 -0.00001 2.08244 R42 2.08201 -0.00000 0.00001 -0.00000 0.00001 2.08202 R43 2.70524 -0.00000 -0.00001 -0.00000 -0.00001 2.70522 R44 2.57234 -0.00002 -0.00000 -0.00000 -0.00001 2.57234 R45 2.04555 -0.00003 0.00001 -0.00001 -0.00000 2.04555 R46 2.04700 -0.00001 -0.00001 0.00000 -0.00001 2.04700 A1 1.78736 0.00006 -0.00003 -0.00005 -0.00009 1.78728 A2 1.81228 -0.00007 0.00004 0.00005 0.00009 1.81237 A3 1.93384 -0.00002 0.00009 0.00002 0.00012 1.93396 A4 1.86730 0.00020 0.00016 -0.00005 0.00011 1.86741 A5 1.95121 -0.00009 -0.00034 0.00010 -0.00025 1.95096 A6 2.08428 -0.00005 0.00010 -0.00007 0.00003 2.08431 A7 1.82607 0.00016 -0.00030 -0.00000 -0.00030 1.82577 A8 1.82831 -0.00009 -0.00001 -0.00001 -0.00002 1.82829 A9 1.92469 -0.00008 -0.00011 -0.00001 -0.00012 1.92457 A10 1.79870 0.00004 0.00045 -0.00002 0.00042 1.79913 A11 1.99968 -0.00005 0.00011 -0.00011 -0.00001 1.99967 A12 2.06380 0.00003 -0.00015 0.00015 -0.00000 2.06380 A13 1.81992 -0.00003 -0.00012 0.00003 -0.00008 1.81983 A14 1.81251 -0.00010 0.00018 0.00000 0.00019 1.81270 A15 1.89610 0.00009 -0.00009 0.00004 -0.00005 1.89605 A16 1.81194 0.00000 -0.00001 -0.00008 -0.00009 1.81185 A17 1.97972 -0.00007 -0.00002 -0.00006 -0.00008 1.97964 A18 2.11588 0.00009 0.00004 0.00007 0.00011 2.11599 A19 2.14548 -0.00007 -0.00005 -0.00008 -0.00013 2.14535 A20 2.15413 0.00049 -0.00094 0.00013 -0.00082 2.15331 A21 2.13347 -0.00007 0.00010 -0.00007 0.00004 2.13350 A22 1.91205 0.00010 -0.00036 0.00014 -0.00022 1.91183 A23 1.97819 -0.00005 0.00002 0.00001 0.00003 1.97822 A24 1.96867 -0.00004 -0.00002 0.00000 -0.00002 1.96866 A25 2.02093 0.00014 0.00016 0.00004 0.00020 2.02113 A26 1.83449 0.00003 0.00003 0.00006 0.00009 1.83458 A27 1.82853 0.00001 -0.00005 0.00004 -0.00001 1.82852 A28 1.94064 -0.00002 0.00002 0.00001 -0.00001 1.94062 A29 2.04277 0.00000 0.00002 0.00001 0.00003 2.04280 A30 2.10766 -0.00000 0.00005 -0.00001 0.00004 2.10770 A31 2.06101 0.00000 0.00002 0.00001 0.00003 2.06105 A32 2.03486 -0.00005 0.00003 -0.00001 0.00002 2.03488 A33 2.13290 0.00004 -0.00001 0.00000 -0.00001 2.13289 A34 2.11356 0.00000 -0.00001 -0.00002 -0.00003 2.11353 A35 2.09755 -0.00001 0.00003 -0.00001 0.00003 2.09758 A36 1.93530 0.00021 -0.00013 -0.00002 -0.00016 1.93514 A37 1.91184 -0.00009 -0.00004 0.00001 -0.00003 1.91181 A38 1.82388 -0.00004 0.00018 0.00005 0.00023 1.82411 A39 1.93570 -0.00004 -0.00002 0.00001 -0.00001 1.93568 A40 1.94701 -0.00005 0.00002 -0.00005 -0.00002 1.94699 A41 1.90678 0.00001 0.00001 0.00000 0.00001 1.90679 A42 1.89638 0.00001 -0.00010 -0.00004 -0.00013 1.89625 A43 1.86018 0.00001 -0.00007 0.00002 -0.00007 1.86010 A44 1.93360 0.00001 0.00006 -0.00008 -0.00001 1.93358 A45 1.99140 -0.00000 0.00025 -0.00002 0.00025 1.99164 A46 1.86840 -0.00000 -0.00005 0.00011 0.00005 1.86845 A47 1.91458 -0.00002 -0.00009 0.00000 -0.00008 1.91450 A48 1.92035 0.00004 -0.00004 0.00002 -0.00001 1.92034 A49 1.85498 -0.00001 0.00009 -0.00001 0.00007 1.85505 A50 1.87408 -0.00001 0.00007 0.00000 0.00007 1.87415 A51 1.96401 -0.00004 -0.00021 0.00011 -0.00010 1.96391 A52 1.92414 0.00003 0.00002 -0.00005 -0.00004 1.92410 A53 1.92304 -0.00001 0.00008 -0.00007 0.00001 1.92305 A54 1.99847 -0.00002 -0.00000 0.00004 0.00005 1.99851 A55 1.90187 -0.00002 -0.00007 -0.00006 -0.00012 1.90175 A56 1.95370 0.00002 -0.00000 0.00001 0.00000 1.95370 A57 1.77380 0.00002 -0.00003 0.00002 -0.00002 1.77377 A58 1.89884 0.00001 0.00008 0.00001 0.00009 1.89893 A59 1.92910 -0.00001 0.00002 -0.00002 -0.00000 1.92909 A60 1.90085 0.00001 0.00007 -0.00007 0.00000 1.90085 A61 1.91453 -0.00002 0.00000 0.00002 0.00002 1.91456 A62 1.94219 0.00001 -0.00004 0.00008 0.00004 1.94224 A63 1.78951 -0.00000 0.00007 -0.00004 0.00003 1.78953 A64 1.95971 0.00000 -0.00008 0.00004 -0.00003 1.95968 A65 1.95087 -0.00000 -0.00002 -0.00005 -0.00007 1.95080 A66 2.06108 -0.00003 -0.00006 0.00005 -0.00001 2.06107 A67 2.15873 0.00003 0.00013 -0.00007 0.00005 2.15879 A68 2.06336 -0.00000 -0.00007 0.00002 -0.00005 2.06332 A69 2.03851 -0.00000 0.00001 -0.00002 -0.00001 2.03850 A70 2.09451 -0.00001 -0.00001 0.00001 0.00000 2.09451 A71 2.14998 0.00001 0.00001 0.00001 0.00001 2.15000 A72 2.10604 -0.00001 0.00001 0.00000 0.00001 2.10605 A73 2.01932 0.00002 -0.00001 0.00001 0.00001 2.01933 A74 2.15780 -0.00001 -0.00000 -0.00002 -0.00002 2.15778 A75 2.03513 0.00001 0.00000 0.00000 0.00001 2.03514 A76 2.13613 0.00000 -0.00003 0.00001 -0.00002 2.13610 A77 2.11181 -0.00001 0.00003 -0.00001 0.00001 2.11183 D1 -1.13703 0.00020 -0.00032 -0.00014 -0.00045 -1.13749 D2 -3.07856 -0.00001 -0.00049 -0.00008 -0.00057 -3.07913 D3 0.94617 0.00011 -0.00070 -0.00004 -0.00074 0.94543 D4 -1.07643 0.00021 0.00106 0.00021 0.00127 -1.07515 D5 0.82354 0.00022 0.00115 0.00023 0.00138 0.82492 D6 3.13577 0.00025 0.00114 0.00017 0.00130 3.13707 D7 1.25257 0.00002 -0.00109 -0.00037 -0.00146 1.25111 D8 -0.62989 -0.00008 -0.00113 -0.00031 -0.00144 -0.63133 D9 -2.86691 -0.00010 -0.00086 -0.00034 -0.00121 -2.86812 D10 -2.62593 0.00009 0.00036 0.00005 0.00040 -2.62553 D11 -0.73974 0.00016 0.00073 0.00002 0.00075 -0.73898 D12 1.49858 0.00009 0.00048 0.00019 0.00067 1.49925 D13 -1.61428 -0.00011 -0.00424 -0.00032 -0.00456 -1.61884 D14 2.76105 -0.00008 -0.00430 -0.00030 -0.00459 2.75645 D15 0.49538 -0.00012 -0.00452 -0.00040 -0.00492 0.49046 D16 0.21762 -0.00015 -0.00023 0.00020 -0.00003 0.21760 D17 2.12381 0.00001 -0.00038 0.00018 -0.00020 2.12360 D18 -1.93351 0.00000 0.00003 0.00011 0.00014 -1.93337 D19 -2.53063 0.00031 -0.00012 0.00016 0.00004 -2.53059 D20 1.85970 0.00035 -0.00014 0.00023 0.00010 1.85980 D21 -0.41438 0.00025 -0.00026 0.00013 -0.00013 -0.41451 D22 -1.41412 0.00006 -0.00202 -0.00058 -0.00260 -1.41672 D23 0.47916 -0.00006 -0.00186 -0.00059 -0.00245 0.47671 D24 2.80936 -0.00000 -0.00183 -0.00061 -0.00244 2.80692 D25 -0.63535 0.00002 -0.00127 -0.00018 -0.00146 -0.63680 D26 -2.53412 0.00009 -0.00121 -0.00019 -0.00140 -2.53552 D27 1.49930 0.00012 -0.00120 -0.00009 -0.00129 1.49801 D28 1.62919 0.00004 0.00528 0.00003 0.00532 1.63451 D29 -0.51289 0.00002 0.00544 0.00002 0.00546 -0.50742 D30 -2.55398 0.00007 0.00536 -0.00001 0.00534 -2.54863 D31 0.75768 -0.00001 -0.00071 0.00046 -0.00024 0.75744 D32 2.73015 -0.00001 -0.00079 0.00047 -0.00032 2.72983 D33 -1.41393 -0.00002 -0.00081 0.00041 -0.00041 -1.41433 D34 2.52225 -0.00001 0.00011 0.00013 0.00023 2.52248 D35 0.57650 0.00000 -0.00002 0.00020 0.00019 0.57668 D36 -1.59144 0.00001 0.00004 0.00019 0.00023 -1.59121 D37 -2.37705 0.00000 -0.00115 0.00032 -0.00083 -2.37788 D38 -0.22370 0.00001 -0.00095 0.00029 -0.00066 -0.22435 D39 1.85826 -0.00000 -0.00106 0.00025 -0.00081 1.85744 D40 1.96801 -0.00004 0.00076 -0.00017 0.00059 1.96859 D41 -0.16296 -0.00001 0.00098 -0.00031 0.00067 -0.16229 D42 -2.22080 0.00001 0.00080 -0.00022 0.00058 -2.22022 D43 0.16771 -0.00000 -0.00025 0.00007 -0.00019 0.16752 D44 -2.99369 -0.00000 -0.00014 -0.00004 -0.00018 -2.99387 D45 2.90393 0.00001 0.00001 0.00009 0.00010 2.90404 D46 -0.25747 0.00001 0.00012 -0.00001 0.00011 -0.25736 D47 -3.00781 -0.00004 -0.00028 -0.00006 -0.00034 -3.00815 D48 1.20285 -0.00005 -0.00028 -0.00004 -0.00031 1.20254 D49 -0.91878 -0.00003 -0.00029 -0.00011 -0.00040 -0.91918 D50 0.06891 -0.00005 -0.00020 -0.00044 -0.00065 0.06827 D51 -2.00361 -0.00006 -0.00019 -0.00043 -0.00062 -2.00423 D52 2.15794 -0.00004 -0.00021 -0.00050 -0.00071 2.15723 D53 -0.08979 -0.00000 -0.00008 -0.00011 -0.00019 -0.08998 D54 3.04844 -0.00002 -0.00055 -0.00005 -0.00061 3.04783 D55 3.11590 0.00000 -0.00016 0.00028 0.00012 3.11602 D56 -0.02905 -0.00002 -0.00063 0.00033 -0.00030 -0.02936 D57 -3.07707 0.00002 0.00020 0.00019 0.00039 -3.07669 D58 0.05784 0.00001 0.00003 0.00032 0.00036 0.05820 D59 -0.00323 0.00001 0.00028 -0.00021 0.00007 -0.00316 D60 3.13168 -0.00000 0.00012 -0.00008 0.00004 3.13172 D61 -3.10876 -0.00001 0.00007 -0.00022 -0.00015 -3.10890 D62 0.03640 0.00001 0.00058 -0.00027 0.00030 0.03670 D63 3.10788 -0.00000 -0.00007 0.00000 -0.00007 3.10781 D64 -0.01322 -0.00000 -0.00019 0.00011 -0.00008 -0.01329 D65 0.90022 0.00003 0.00013 -0.00001 0.00013 0.90035 D66 2.96517 0.00002 0.00009 0.00006 0.00015 2.96532 D67 -1.16355 0.00000 0.00006 0.00001 0.00007 -1.16348 D68 3.02842 0.00003 -0.00004 0.00000 -0.00003 3.02839 D69 -1.18982 0.00002 -0.00008 0.00007 -0.00001 -1.18983 D70 0.96465 0.00000 -0.00011 0.00002 -0.00009 0.96456 D71 -1.12493 -0.00002 -0.00003 -0.00002 -0.00004 -1.12497 D72 0.94002 -0.00003 -0.00007 0.00005 -0.00002 0.94000 D73 3.09449 -0.00005 -0.00010 -0.00000 -0.00010 3.09439 D74 2.55645 -0.00002 0.00042 -0.00019 0.00023 2.55668 D75 0.50930 0.00001 0.00052 -0.00015 0.00037 0.50966 D76 -1.52631 0.00001 0.00048 -0.00014 0.00034 -1.52596 D77 -1.63375 -0.00001 0.00040 -0.00023 0.00016 -1.63359 D78 2.60228 0.00002 0.00050 -0.00019 0.00030 2.60258 D79 0.56668 0.00002 0.00046 -0.00018 0.00028 0.56695 D80 0.46218 -0.00002 0.00044 -0.00010 0.00034 0.46251 D81 -1.58498 0.00000 0.00053 -0.00006 0.00047 -1.58450 D82 2.66260 0.00000 0.00050 -0.00005 0.00045 2.66305 D83 -1.55099 0.00003 -0.00064 0.00021 -0.00043 -1.55142 D84 0.47660 0.00001 -0.00057 0.00018 -0.00039 0.47621 D85 2.57307 0.00000 -0.00059 0.00012 -0.00047 2.57260 D86 2.62921 0.00000 -0.00054 0.00013 -0.00041 2.62880 D87 -1.62639 -0.00002 -0.00047 0.00010 -0.00037 -1.62676 D88 0.47008 -0.00002 -0.00049 0.00004 -0.00045 0.46963 D89 0.47413 0.00001 -0.00047 0.00017 -0.00030 0.47382 D90 2.50172 -0.00001 -0.00040 0.00014 -0.00026 2.50146 D91 -1.68500 -0.00002 -0.00042 0.00008 -0.00034 -1.68534 D92 -0.68159 0.00002 0.00020 -0.00014 0.00006 -0.68153 D93 -2.69931 0.00001 0.00008 -0.00005 0.00003 -2.69928 D94 1.48129 0.00001 0.00014 -0.00006 0.00008 1.48137 D95 1.43432 -0.00000 0.00015 -0.00011 0.00004 1.43436 D96 -0.58339 -0.00001 0.00003 -0.00002 0.00001 -0.58338 D97 -2.68599 -0.00001 0.00009 -0.00003 0.00007 -2.68592 D98 -2.83543 0.00001 0.00024 -0.00010 0.00014 -2.83529 D99 1.43004 0.00000 0.00012 -0.00001 0.00011 1.43015 D100 -0.67255 0.00000 0.00017 -0.00001 0.00016 -0.67239 D101 -3.13942 -0.00001 -0.00029 0.00012 -0.00017 -3.13959 D102 0.01837 -0.00000 -0.00005 -0.00002 -0.00007 0.01831 D103 -0.01896 -0.00001 -0.00017 0.00001 -0.00016 -0.01912 D104 3.13884 -0.00000 0.00007 -0.00013 -0.00006 3.13878 D105 0.02615 0.00000 0.00011 0.00004 0.00016 0.02631 D106 -3.13140 -0.00000 -0.00013 0.00018 0.00006 -3.13135 D107 -3.10821 0.00001 0.00029 -0.00010 0.00019 -3.10803 D108 0.01742 0.00001 0.00005 0.00004 0.00009 0.01751 Item Value Threshold Converged? Maximum Force 0.000491 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.018522 0.010000 NO RMS Displacement 0.003820 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885723 0.000000 3 P 2.894996 4.028098 0.000000 4 O 1.641850 1.643045 3.279530 0.000000 5 O 1.628589 3.303162 1.659731 2.548853 0.000000 6 O 4.066893 1.584371 5.343250 2.554017 4.770992 7 O 1.570460 4.110531 3.217984 2.528977 2.571721 8 O 3.123249 1.581477 4.874997 2.554231 3.678213 9 O 4.045122 5.418340 1.592694 4.763751 2.567963 10 O 3.738713 3.650420 1.575485 3.536141 2.547481 11 O 8.645737 7.023409 9.202664 7.114844 9.402980 12 O 6.891233 5.657237 6.910386 5.461200 7.398556 13 O 5.302306 3.986110 6.561396 3.836820 6.326716 14 O 1.478710 3.308303 4.142844 2.570432 2.574126 15 O 3.591619 1.492236 3.561525 2.573943 3.307198 16 O 3.083728 4.511878 1.485431 3.350018 2.556728 17 O 9.267705 7.908722 10.537959 7.883563 10.381469 18 N 10.066998 8.791405 12.223816 8.996339 11.446008 19 N 7.290693 5.877475 8.863816 5.927043 8.472909 20 N 9.412315 8.065131 11.194473 8.157802 10.698709 21 C 5.081113 2.660100 5.789167 3.452369 5.608336 22 C 6.689091 5.328101 7.875561 5.245169 7.722118 23 C 5.179804 3.484847 5.841009 3.582737 5.858946 24 C 7.463454 5.695284 8.195167 5.894197 8.248021 25 C 6.626024 4.889803 6.925384 5.050471 7.182062 26 C 8.671479 7.293566 10.212542 7.330354 9.870975 27 C 9.016448 7.691422 11.036547 7.858156 10.356644 28 C 6.781950 5.371507 8.680852 5.525561 8.048041 29 C 7.724480 6.384892 9.830034 6.598351 9.057722 30 H 2.126639 4.339972 2.654771 2.787319 2.571937 31 H 2.554037 2.176070 4.715292 2.501173 3.295334 32 H 4.535778 5.550725 2.163900 5.170190 2.933573 33 H 3.514316 2.755697 2.210923 2.975581 2.624640 34 H 9.049843 7.523485 9.846087 7.560422 9.938913 35 H 7.790926 6.536272 7.874484 6.360177 8.356024 36 H 10.924567 9.682185 13.033451 9.838881 12.312601 37 H 10.012368 8.839595 12.322097 9.054651 11.422628 38 H 5.253250 2.745719 5.430369 3.690985 5.456248 39 H 5.995522 3.446499 6.844715 4.392945 6.582104 40 H 7.007899 6.033121 8.139209 5.682805 8.079809 41 H 4.522871 3.306641 4.926965 3.025037 5.105091 42 H 7.786940 5.700777 8.609730 6.180115 8.548768 43 H 7.088175 5.063728 7.100375 5.490586 7.445171 44 H 5.762297 4.323515 7.699890 4.503691 7.007026 45 H 7.631852 6.360032 9.918062 6.642685 8.985470 6 7 8 9 10 6 O 0.000000 7 O 5.007217 0.000000 8 O 2.479035 4.568390 0.000000 9 O 6.830806 4.277944 6.041733 0.000000 10 O 4.898582 4.422480 4.673525 2.493368 0.000000 11 O 5.719199 8.660344 8.175610 10.740657 8.765893 12 O 4.825941 6.780790 7.084854 8.381929 6.538375 13 O 2.797388 5.457157 4.974843 8.153162 6.430191 14 O 4.415369 2.633342 2.784807 5.051731 4.859281 15 O 2.589080 4.778850 2.638492 4.817671 2.649719 16 O 5.541857 2.689316 5.528711 2.573762 2.667569 17 O 6.469374 9.215333 8.688937 12.123084 10.348855 18 N 7.417575 10.335383 8.754122 13.752615 12.158933 19 N 4.436549 7.442380 6.493375 10.451380 8.713831 20 N 6.598114 9.525136 8.438767 12.773806 11.075246 21 C 1.452666 5.804357 3.843755 7.308240 5.132771 22 C 4.002337 6.737262 6.267255 9.465232 7.696291 23 C 2.452794 5.484044 4.788085 7.416740 5.443952 24 C 4.338373 7.634931 6.795798 9.760658 7.743590 25 C 3.814799 6.812883 6.223536 8.452849 6.389544 26 C 5.828959 8.730973 7.891623 11.802004 10.058262 27 C 6.278608 9.256399 7.825185 12.587446 10.950566 28 C 3.973377 7.107177 5.680472 10.237316 8.575141 29 C 5.036694 8.086668 6.422985 11.356636 9.754967 30 H 5.251847 1.001878 5.064934 3.731436 3.933591 31 H 3.184589 4.003471 0.994119 5.791267 4.825730 32 H 7.015268 5.023135 6.086498 0.972439 2.491744 33 H 3.976120 4.428672 3.854095 3.357011 1.010204 34 H 6.151313 9.015702 8.561135 11.405387 9.500944 35 H 5.582939 7.626831 7.916199 9.337583 7.508292 36 H 8.280883 11.111616 9.712136 14.576124 12.976373 37 H 7.558057 10.337134 8.624327 13.811984 12.306426 38 H 2.090263 6.051530 4.062916 6.867803 4.522853 39 H 2.024613 6.764060 4.342069 8.344744 6.129765 40 H 4.854021 6.807741 7.016588 9.706112 8.108081 41 H 2.767110 4.674284 4.744437 6.497418 4.665506 42 H 4.225561 8.153856 6.660883 10.168152 8.031297 43 H 4.056083 7.430138 6.418548 8.565398 6.330872 44 H 2.993346 6.201181 4.615835 9.239965 7.603637 45 H 5.143680 8.112645 6.130694 11.391447 9.874964 11 12 13 14 15 11 O 0.000000 12 O 2.626333 0.000000 13 O 3.570663 3.058044 0.000000 14 O 9.422296 7.957640 5.919997 0.000000 15 O 7.411701 5.789149 4.866520 4.250089 0.000000 16 O 8.614404 6.228178 6.096341 4.519443 4.325204 17 O 2.683497 4.773310 4.067697 9.735372 8.721138 18 N 6.833218 8.477032 6.190372 9.845807 10.004023 19 N 3.340703 4.448090 2.349456 7.606020 6.873420 20 N 4.675405 6.500720 4.726907 9.531097 9.126249 21 C 4.567990 3.696617 2.430743 5.687442 3.047833 22 C 2.483900 2.990570 1.410506 7.277335 6.132082 23 C 3.607230 2.395492 1.440936 6.000561 3.955511 24 C 1.401564 2.414158 2.374880 8.161242 6.171665 25 C 2.397027 1.409407 2.380478 7.517331 5.097208 26 C 3.391752 5.158846 3.659738 8.978010 8.248847 27 C 5.587703 7.126143 4.860340 8.939093 8.864733 28 C 4.586149 5.369881 2.664952 6.851764 6.542710 29 C 5.604334 6.677668 4.021704 7.579329 7.620212 30 H 8.531435 6.433909 5.579998 3.437931 4.739079 31 H 8.733143 7.549640 5.354496 1.872665 3.256281 32 H 11.141083 8.829389 8.596722 5.396557 4.771135 33 H 8.144784 6.095496 5.737823 4.522021 1.643833 34 H 0.987663 3.422129 3.815280 9.734477 8.062005 35 H 2.004337 0.977619 3.553635 8.818783 6.710703 36 H 7.076586 8.909093 6.843357 10.754004 10.869414 37 H 7.642770 9.111297 6.607993 9.645857 10.115904 38 H 5.079275 3.896820 3.380723 5.974373 2.552826 39 H 4.342110 4.118232 2.745206 6.435562 3.873452 40 H 2.567014 2.967028 2.070523 7.682161 6.829953 41 H 4.320399 2.449805 2.053323 5.547128 3.656154 42 H 2.081547 3.348523 2.848663 8.347369 6.170809 43 H 2.889594 2.080271 3.297736 7.980939 4.997772 44 H 4.914320 5.179522 2.213688 5.823517 5.553036 45 H 6.590056 7.483534 4.651164 7.282463 7.664789 16 17 18 19 20 16 O 0.000000 17 O 9.900682 0.000000 18 N 11.893744 4.573765 0.000000 19 N 8.400966 2.286728 4.057195 0.000000 20 N 10.710364 2.287855 2.286703 2.386508 0.000000 21 C 5.841289 5.787365 7.520593 4.097906 6.335603 22 C 7.320701 2.683922 5.533320 1.481315 3.712100 23 C 5.503933 4.936154 7.381350 3.504692 5.867546 24 C 7.737623 2.967023 6.351702 2.544301 4.419509 25 C 6.497870 4.418915 7.659780 3.700643 5.840218 26 C 9.674391 1.238822 3.542373 1.425336 1.355334 27 C 10.670041 3.475051 1.358993 2.698433 1.325753 28 C 8.369832 3.527756 3.624024 1.359980 2.768982 29 C 9.565612 4.027357 2.417027 2.364522 2.425811 30 H 1.791603 9.339207 10.871722 7.706285 9.878102 31 H 5.324764 9.109307 9.032574 6.889937 8.796491 32 H 3.394592 12.593054 14.135793 10.878373 13.206148 33 H 3.167237 9.662002 11.322838 7.956136 10.294908 34 H 9.214751 1.770243 6.137627 2.986832 3.906037 35 H 7.145931 4.291352 8.351958 4.446322 6.244237 36 H 12.634390 4.629936 1.010539 4.596856 2.438831 37 H 12.056532 5.472823 1.008143 4.664707 3.202498 38 H 5.634597 6.645889 8.561593 5.120511 7.342826 39 H 6.930764 5.389100 6.897592 3.756801 5.783416 40 H 7.396111 2.563329 5.878848 2.084932 3.918217 41 H 4.467072 5.720430 8.225225 4.342480 6.720931 42 H 8.321430 3.219461 5.998351 2.615181 4.265731 43 H 6.842737 5.144377 8.291196 4.503023 6.534574 44 H 7.476489 4.358988 4.558955 2.073165 3.848538 45 H 9.766903 5.110485 2.704235 3.351015 3.404578 21 22 23 24 25 21 C 0.000000 22 C 3.370498 0.000000 23 C 1.525374 2.352680 0.000000 24 C 3.240529 1.550152 2.398781 0.000000 25 C 2.543585 2.396571 1.533341 1.541760 0.000000 26 C 5.377449 2.473057 4.724442 3.147198 4.567989 27 C 6.287354 4.175337 6.053976 5.038319 6.322078 28 C 4.062286 2.488214 3.856499 3.571559 4.474333 29 C 5.263931 3.736013 5.201141 4.732506 5.769920 30 H 5.839282 6.829131 5.413934 7.587455 6.617074 31 H 4.579966 6.682390 5.313316 7.374942 6.810234 32 H 7.495118 9.919250 7.776611 10.124509 8.797012 33 H 4.247805 7.013722 4.741309 7.043807 5.756440 34 H 5.142840 2.498766 4.186045 1.913561 3.201448 35 H 4.412981 3.080534 3.142876 2.333381 1.909071 36 H 8.283538 6.032263 8.039615 6.784774 8.176512 37 H 7.841907 6.133605 7.813626 7.039081 8.254116 38 H 1.093720 4.276579 2.171096 3.882157 2.870377 39 H 1.092434 3.320009 2.178204 3.010055 2.767957 40 H 4.260623 1.095716 3.002658 2.179058 2.891555 41 H 2.163251 3.109590 1.094394 3.292745 2.169507 42 H 3.139019 2.172185 2.825631 1.101982 2.187005 43 H 2.625078 3.356032 2.201383 2.202508 1.101760 44 H 3.332365 2.634367 3.296975 3.704205 4.241698 45 H 5.626428 4.617756 5.771612 5.618060 6.520044 26 27 28 29 30 26 C 0.000000 27 C 2.324068 0.000000 28 C 2.425580 2.376464 0.000000 29 C 2.790888 1.431543 1.361223 0.000000 30 H 8.975517 9.726292 7.526624 8.605478 0.000000 31 H 8.286708 8.140587 6.033581 6.725478 4.631645 32 H 12.248266 12.984627 10.622178 11.723591 4.559699 33 H 9.315373 10.131388 7.764191 8.920617 4.102718 34 H 2.671746 4.947304 4.314909 5.174609 8.964437 35 H 4.890658 7.029217 5.545449 6.776910 7.298749 36 H 3.792008 2.029008 4.401607 3.313174 11.617323 37 H 4.372812 2.065121 3.968673 2.630797 10.950500 38 H 6.344544 7.336714 5.147075 6.333000 5.955652 39 H 4.923991 5.717237 3.695999 4.773252 6.866379 40 H 2.656921 4.558324 3.184943 4.313967 6.845061 41 H 5.562628 6.898190 4.653102 6.000903 4.474845 42 H 3.183695 4.755533 3.414434 4.433537 8.178184 43 H 5.314902 6.992316 5.193227 6.432691 7.186562 44 H 3.376958 3.395005 1.082458 2.157966 6.643965 45 H 3.873873 2.209981 2.131925 1.083224 8.728419 31 32 33 34 35 31 H 0.000000 32 H 5.911688 0.000000 33 H 4.154878 3.326457 0.000000 34 H 9.073989 11.838873 8.861993 0.000000 35 H 8.392110 9.794741 7.063838 2.783451 0.000000 36 H 9.990305 14.984749 12.155821 6.287304 8.681806 37 H 8.841023 14.178982 11.464317 6.998648 9.068467 38 H 4.853889 6.959092 3.640858 5.787405 4.674245 39 H 5.149048 8.486440 5.208382 4.836629 4.651395 40 H 7.327455 10.245423 7.527946 2.432447 2.894824 41 H 5.141086 6.927240 4.096220 4.930691 3.360249 42 H 7.334900 10.447349 7.239319 2.436897 3.314191 43 H 7.112555 8.802392 5.672785 3.792399 2.494907 44 H 4.965994 9.602901 6.784994 4.841867 5.542314 45 H 6.375667 11.720285 9.023278 6.217168 7.672542 36 37 38 39 40 36 H 0.000000 37 H 1.731158 0.000000 38 H 9.315313 8.888422 0.000000 39 H 7.650127 7.248454 1.782557 0.000000 40 H 6.256431 6.520194 5.097066 4.348826 0.000000 41 H 8.886107 8.616664 2.483267 3.079873 3.479931 42 H 6.476410 6.664628 3.784124 2.549121 3.039170 43 H 8.817592 8.884146 2.587797 2.722951 3.942190 44 H 5.399390 4.755324 4.419364 3.143574 3.418328 45 H 3.700195 2.501768 6.671110 5.155444 5.236903 41 42 43 44 45 41 H 0.000000 42 H 3.867302 0.000000 43 H 2.785059 2.433253 0.000000 44 H 3.997730 3.588313 4.928559 0.000000 45 H 6.515874 5.256911 7.132810 2.518827 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.217664 -1.511956 -0.925588 2 15 0 1.659807 -0.769258 1.387176 3 15 0 4.904012 0.787000 -0.423560 4 8 0 1.982852 -0.689972 -0.221846 5 8 0 4.528215 -0.820288 -0.250050 6 8 0 0.095742 -0.539416 1.492549 7 8 0 3.173598 -1.045328 -2.424474 8 8 0 1.822522 -2.298556 1.755740 9 8 0 6.495668 0.814780 -0.473921 10 8 0 4.561309 1.408686 0.982930 11 8 0 -3.962936 3.210215 0.017204 12 8 0 -1.420320 3.569831 -0.533618 13 8 0 -1.652060 0.522853 -0.415894 14 8 0 3.135043 -2.954485 -0.611156 15 8 0 2.484971 0.227868 2.129883 16 8 0 4.264976 1.292491 -1.665581 17 8 0 -5.608449 1.314712 -0.931750 18 7 0 -6.697493 -3.050701 -0.109271 19 7 0 -3.914129 -0.109167 -0.356447 20 7 0 -6.165850 -0.872979 -0.560816 21 6 0 -0.481850 0.777341 1.699374 22 6 0 -2.967097 1.010539 -0.565450 23 6 0 -0.847773 1.425607 0.367978 24 6 0 -3.126022 2.172071 0.448729 25 6 0 -1.680899 2.700659 0.544838 26 6 0 -5.286859 0.156099 -0.633630 27 6 0 -5.751513 -2.079101 -0.198577 28 6 0 -3.498150 -1.352306 0.005649 29 6 0 -4.387184 -2.377161 0.116194 30 1 0 3.490982 -0.097296 -2.489758 31 1 0 2.259068 -2.832088 1.039469 32 1 0 6.901335 0.773433 0.408893 33 1 0 3.751343 1.023958 1.448173 34 1 0 -4.742235 2.760376 -0.390003 35 1 0 -2.275408 4.008831 -0.712061 36 1 0 -7.617259 -2.830577 -0.465314 37 1 0 -6.434651 -4.021599 -0.041267 38 1 0 0.221692 1.401865 2.257246 39 1 0 -1.366691 0.594781 2.313492 40 1 0 -3.130109 1.383668 -1.582699 41 1 0 0.056642 1.642492 -0.208817 42 1 0 -3.450728 1.756694 1.416403 43 1 0 -1.489610 3.193963 1.511241 44 1 0 -2.436093 -1.457838 0.186243 45 1 0 -4.063178 -3.367160 0.413339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2621306 0.0658845 0.0590704 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3818.3479127607 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2594.31414358 A.U. after 8 cycles Convg = 0.4119D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000584629 RMS 0.000074953 Step number 86 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.42D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00265 0.00276 0.00333 0.00444 0.00481 Eigenvalues --- 0.00613 0.00933 0.01032 0.01187 0.01246 Eigenvalues --- 0.01629 0.02122 0.02329 0.02516 0.02550 Eigenvalues --- 0.02645 0.02810 0.02886 0.03037 0.03247 Eigenvalues --- 0.03510 0.03685 0.03744 0.03933 0.04437 Eigenvalues --- 0.04689 0.05211 0.05565 0.05734 0.05908 Eigenvalues --- 0.05946 0.06164 0.06259 0.06608 0.07188 Eigenvalues --- 0.07409 0.07818 0.08853 0.09177 0.11448 Eigenvalues --- 0.11919 0.12197 0.12713 0.13626 0.14199 Eigenvalues --- 0.14657 0.15087 0.15410 0.15546 0.15975 Eigenvalues --- 0.15997 0.16003 0.16055 0.16177 0.16427 Eigenvalues --- 0.16700 0.16997 0.17387 0.17596 0.18284 Eigenvalues --- 0.18684 0.18946 0.19165 0.20137 0.20582 Eigenvalues --- 0.21258 0.22084 0.22285 0.22600 0.23204 Eigenvalues --- 0.23866 0.24300 0.24858 0.24970 0.25578 Eigenvalues --- 0.25901 0.26598 0.27206 0.27783 0.29295 Eigenvalues --- 0.29838 0.30163 0.31197 0.33811 0.34002 Eigenvalues --- 0.34214 0.34330 0.34397 0.34516 0.34597 Eigenvalues --- 0.38469 0.39115 0.41284 0.43294 0.44688 Eigenvalues --- 0.45869 0.47975 0.48608 0.49516 0.50431 Eigenvalues --- 0.51574 0.52810 0.53332 0.53423 0.56725 Eigenvalues --- 0.59389 0.61062 0.61385 0.61522 0.63357 Eigenvalues --- 0.67612 0.71455 0.74109 0.76965 0.77530 Eigenvalues --- 0.78909 0.83258 0.84897 0.90151 0.91269 Eigenvalues --- 0.95246 0.96434 0.98824 0.99786 1.00222 Eigenvalues --- 1.01584 1.17103 1.63820 3.414931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.425 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.23661 -1.42933 0.09317 -0.35125 0.55788 DIIS coeff's: -0.10730 -0.04859 0.12764 -0.07864 -0.09682 DIIS coeff's: 0.14576 -0.03352 -0.03329 0.05294 -0.02249 DIIS coeff's: -0.01987 -0.01755 0.01431 0.10592 -0.10001 DIIS coeff's: 0.06732 -0.03558 -0.03522 -0.00939 0.05954 DIIS coeff's: -0.04226 Cosine: 0.694 > 0.500 Length: 0.917 GDIIS step was calculated using 26 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00391871 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10265 0.00009 -0.00028 0.00007 -0.00022 3.10243 R2 3.07759 0.00010 0.00029 -0.00004 0.00025 3.07784 R3 2.96774 -0.00020 -0.00013 0.00001 -0.00012 2.96761 R4 2.79436 -0.00003 0.00006 -0.00001 0.00004 2.79440 R5 3.10491 -0.00005 0.00058 -0.00003 0.00055 3.10546 R6 2.99403 0.00017 -0.00023 0.00005 -0.00018 2.99385 R7 2.98856 0.00004 -0.00014 0.00003 -0.00011 2.98844 R8 2.81992 -0.00008 0.00001 -0.00001 0.00001 2.81993 R9 3.13644 -0.00016 0.00013 -0.00008 0.00005 3.13649 R10 3.00976 -0.00006 0.00003 0.00001 0.00004 3.00979 R11 2.97723 0.00010 -0.00004 0.00004 0.00000 2.97724 R12 2.80706 -0.00001 0.00001 -0.00001 0.00000 2.80706 R13 2.74514 0.00003 -0.00004 -0.00000 -0.00004 2.74510 R14 1.89327 -0.00002 -0.00008 -0.00002 -0.00010 1.89318 R15 1.87861 -0.00011 0.00009 -0.00001 0.00008 1.87869 R16 1.83764 -0.00000 0.00000 -0.00000 0.00000 1.83764 R17 1.90901 -0.00010 0.00007 -0.00004 0.00003 1.90904 R18 2.64857 -0.00001 0.00003 -0.00003 0.00000 2.64857 R19 1.86641 0.00001 0.00002 -0.00004 -0.00002 1.86639 R20 2.66339 -0.00001 0.00005 -0.00004 0.00001 2.66340 R21 1.84743 0.00001 0.00002 -0.00002 -0.00000 1.84743 R22 2.66547 -0.00001 0.00011 -0.00003 0.00008 2.66554 R23 2.72297 0.00002 -0.00003 -0.00002 -0.00005 2.72292 R24 2.34104 0.00001 -0.00005 0.00002 -0.00003 2.34100 R25 2.56812 -0.00001 -0.00002 0.00001 -0.00000 2.56812 R26 1.90964 -0.00001 -0.00002 0.00001 -0.00001 1.90964 R27 1.90511 -0.00001 -0.00003 0.00002 -0.00001 1.90511 R28 2.79928 -0.00003 -0.00007 0.00004 -0.00003 2.79925 R29 2.69349 -0.00002 0.00015 -0.00002 0.00013 2.69362 R30 2.56999 -0.00000 0.00002 0.00001 0.00002 2.57001 R31 2.56121 0.00001 -0.00002 0.00001 -0.00001 2.56120 R32 2.50531 0.00000 -0.00001 0.00001 -0.00000 2.50531 R33 2.88254 0.00003 -0.00011 0.00008 -0.00002 2.88251 R34 2.06683 0.00000 0.00001 -0.00002 -0.00002 2.06682 R35 2.06440 0.00001 0.00001 0.00002 0.00003 2.06443 R36 2.92936 -0.00003 -0.00003 0.00001 -0.00003 2.92933 R37 2.07060 -0.00000 0.00002 -0.00000 0.00002 2.07062 R38 2.89760 0.00002 -0.00003 0.00001 -0.00002 2.89758 R39 2.06810 -0.00002 -0.00001 0.00001 -0.00000 2.06810 R40 2.91350 -0.00006 0.00005 -0.00004 0.00001 2.91351 R41 2.08244 0.00001 -0.00001 0.00000 -0.00001 2.08243 R42 2.08202 -0.00001 -0.00001 0.00000 -0.00001 2.08201 R43 2.70522 -0.00001 -0.00003 0.00001 -0.00002 2.70520 R44 2.57234 -0.00002 -0.00002 0.00002 0.00000 2.57234 R45 2.04555 -0.00003 -0.00002 0.00001 -0.00001 2.04554 R46 2.04700 -0.00001 -0.00002 0.00001 -0.00000 2.04699 A1 1.78728 0.00022 -0.00003 0.00000 -0.00003 1.78725 A2 1.81237 -0.00008 0.00022 -0.00007 0.00015 1.81253 A3 1.93396 -0.00008 0.00012 -0.00002 0.00009 1.93405 A4 1.86741 0.00011 0.00005 -0.00002 0.00004 1.86745 A5 1.95096 -0.00007 -0.00016 0.00009 -0.00007 1.95089 A6 2.08431 -0.00005 -0.00016 0.00001 -0.00015 2.08416 A7 1.82577 0.00015 -0.00016 0.00004 -0.00012 1.82565 A8 1.82829 -0.00011 -0.00010 -0.00000 -0.00010 1.82819 A9 1.92457 -0.00002 -0.00012 0.00001 -0.00011 1.92447 A10 1.79913 0.00004 0.00031 -0.00003 0.00027 1.79940 A11 1.99967 -0.00006 0.00001 -0.00008 -0.00007 1.99960 A12 2.06380 0.00003 0.00005 0.00007 0.00011 2.06391 A13 1.81983 -0.00004 0.00001 -0.00003 -0.00002 1.81981 A14 1.81270 -0.00006 -0.00009 0.00001 -0.00008 1.81262 A15 1.89605 0.00008 -0.00001 0.00003 0.00002 1.89607 A16 1.81185 -0.00002 -0.00005 -0.00007 -0.00012 1.81173 A17 1.97964 -0.00005 -0.00010 0.00009 -0.00001 1.97963 A18 2.11599 0.00008 0.00022 -0.00003 0.00019 2.11618 A19 2.14535 0.00001 -0.00007 -0.00006 -0.00013 2.14522 A20 2.15331 0.00058 -0.00057 0.00005 -0.00051 2.15280 A21 2.13350 -0.00003 0.00028 -0.00012 0.00017 2.13367 A22 1.91183 0.00009 -0.00015 0.00006 -0.00010 1.91173 A23 1.97822 -0.00005 -0.00001 0.00008 0.00007 1.97830 A24 1.96866 -0.00004 0.00005 -0.00011 -0.00006 1.96859 A25 2.02113 0.00011 -0.00008 -0.00008 -0.00017 2.02097 A26 1.83458 0.00000 -0.00001 -0.00006 -0.00007 1.83451 A27 1.82852 0.00001 0.00003 -0.00003 -0.00000 1.82852 A28 1.94062 -0.00001 0.00004 0.00004 0.00006 1.94068 A29 2.04280 0.00000 0.00003 -0.00002 0.00002 2.04282 A30 2.10770 -0.00000 0.00001 0.00000 0.00001 2.10771 A31 2.06105 0.00000 0.00002 -0.00000 0.00002 2.06106 A32 2.03488 -0.00005 0.00003 -0.00001 0.00002 2.03490 A33 2.13289 0.00004 0.00000 -0.00000 0.00000 2.13290 A34 2.11353 0.00001 -0.00006 -0.00000 -0.00006 2.11346 A35 2.09758 -0.00001 0.00003 -0.00001 0.00003 2.09761 A36 1.93514 0.00015 -0.00007 0.00003 -0.00005 1.93510 A37 1.91181 -0.00006 0.00004 -0.00004 -0.00001 1.91180 A38 1.82411 -0.00003 0.00020 0.00001 0.00020 1.82431 A39 1.93568 -0.00004 -0.00008 -0.00002 -0.00010 1.93558 A40 1.94699 -0.00003 -0.00003 0.00003 0.00000 1.94700 A41 1.90679 0.00001 -0.00002 -0.00001 -0.00003 1.90676 A42 1.89625 0.00002 -0.00012 0.00005 -0.00006 1.89619 A43 1.86010 0.00001 -0.00004 0.00003 -0.00002 1.86008 A44 1.93358 0.00000 -0.00007 -0.00000 -0.00007 1.93352 A45 1.99164 -0.00002 0.00022 -0.00009 0.00013 1.99177 A46 1.86845 -0.00000 0.00004 0.00004 0.00008 1.86853 A47 1.91450 -0.00001 -0.00004 -0.00002 -0.00007 1.91443 A48 1.92034 0.00004 0.00009 -0.00001 0.00008 1.92042 A49 1.85505 -0.00001 0.00002 -0.00002 -0.00001 1.85504 A50 1.87415 -0.00001 0.00008 -0.00005 0.00003 1.87418 A51 1.96391 -0.00003 -0.00021 0.00010 -0.00010 1.96381 A52 1.92410 0.00002 0.00001 -0.00001 0.00000 1.92410 A53 1.92305 -0.00001 0.00003 -0.00002 0.00001 1.92306 A54 1.99851 -0.00002 0.00007 -0.00003 0.00005 1.99856 A55 1.90175 -0.00002 -0.00016 0.00004 -0.00012 1.90163 A56 1.95370 0.00002 0.00003 0.00001 0.00003 1.95373 A57 1.77377 0.00002 -0.00002 0.00008 0.00005 1.77382 A58 1.89893 0.00000 0.00011 -0.00006 0.00005 1.89898 A59 1.92909 -0.00001 -0.00003 -0.00003 -0.00006 1.92903 A60 1.90085 0.00002 -0.00007 0.00004 -0.00003 1.90082 A61 1.91456 -0.00002 -0.00000 0.00001 0.00001 1.91456 A62 1.94224 0.00001 0.00003 -0.00002 0.00000 1.94224 A63 1.78953 -0.00000 0.00006 -0.00001 0.00005 1.78958 A64 1.95968 0.00000 0.00006 -0.00001 0.00005 1.95973 A65 1.95080 -0.00000 -0.00007 0.00000 -0.00007 1.95073 A66 2.06107 -0.00003 0.00001 -0.00001 -0.00001 2.06106 A67 2.15879 0.00002 0.00001 -0.00001 -0.00000 2.15878 A68 2.06332 0.00001 -0.00002 0.00003 0.00001 2.06333 A69 2.03850 0.00000 0.00000 0.00000 0.00000 2.03850 A70 2.09451 -0.00001 0.00000 0.00001 0.00001 2.09452 A71 2.15000 0.00000 -0.00000 -0.00001 -0.00001 2.14998 A72 2.10605 -0.00001 0.00004 -0.00001 0.00003 2.10608 A73 2.01933 0.00002 0.00004 -0.00000 0.00004 2.01937 A74 2.15778 -0.00001 -0.00008 0.00001 -0.00007 2.15772 A75 2.03514 0.00001 0.00001 0.00001 0.00002 2.03516 A76 2.13610 0.00001 -0.00001 0.00001 -0.00001 2.13610 A77 2.11183 -0.00001 0.00001 -0.00002 -0.00002 2.11181 D1 -1.13749 0.00010 -0.00049 0.00006 -0.00043 -1.13792 D2 -3.07913 -0.00006 -0.00061 0.00010 -0.00051 -3.07965 D3 0.94543 0.00010 -0.00065 0.00016 -0.00049 0.94494 D4 -1.07515 0.00015 0.00082 0.00004 0.00085 -1.07430 D5 0.82492 0.00018 0.00107 -0.00005 0.00102 0.82594 D6 3.13707 0.00016 0.00077 0.00002 0.00079 3.13787 D7 1.25111 0.00010 -0.00129 -0.00047 -0.00175 1.24936 D8 -0.63133 -0.00014 -0.00136 -0.00043 -0.00180 -0.63313 D9 -2.86812 -0.00011 -0.00105 -0.00055 -0.00160 -2.86972 D10 -2.62553 0.00010 0.00025 -0.00002 0.00024 -2.62529 D11 -0.73898 0.00015 0.00049 -0.00004 0.00045 -0.73853 D12 1.49925 0.00010 0.00040 0.00005 0.00045 1.49970 D13 -1.61884 -0.00011 -0.00392 -0.00037 -0.00429 -1.62313 D14 2.75645 -0.00006 -0.00387 -0.00037 -0.00423 2.75222 D15 0.49046 -0.00007 -0.00417 -0.00037 -0.00455 0.48592 D16 0.21760 -0.00012 0.00005 0.00015 0.00020 0.21780 D17 2.12360 0.00001 -0.00004 0.00018 0.00013 2.12374 D18 -1.93337 -0.00002 0.00026 0.00009 0.00035 -1.93301 D19 -2.53059 0.00030 0.00034 0.00032 0.00066 -2.52993 D20 1.85980 0.00036 0.00043 0.00040 0.00083 1.86063 D21 -0.41451 0.00026 0.00023 0.00041 0.00064 -0.41387 D22 -1.41672 0.00005 -0.00179 -0.00036 -0.00215 -1.41887 D23 0.47671 -0.00004 -0.00190 -0.00039 -0.00228 0.47442 D24 2.80692 0.00001 -0.00173 -0.00042 -0.00215 2.80477 D25 -0.63680 0.00002 -0.00155 -0.00023 -0.00179 -0.63859 D26 -2.53552 0.00009 -0.00152 -0.00018 -0.00169 -2.53722 D27 1.49801 0.00013 -0.00150 -0.00021 -0.00171 1.49631 D28 1.63451 0.00003 0.00488 -0.00009 0.00480 1.63931 D29 -0.50742 0.00002 0.00502 -0.00006 0.00497 -0.50246 D30 -2.54863 0.00005 0.00494 -0.00003 0.00490 -2.54373 D31 0.75744 -0.00000 0.00013 0.00028 0.00042 0.75786 D32 2.72983 -0.00000 0.00004 0.00039 0.00043 2.73026 D33 -1.41433 -0.00001 -0.00009 0.00038 0.00029 -1.41404 D34 2.52248 -0.00001 0.00044 -0.00014 0.00029 2.52277 D35 0.57668 -0.00000 0.00040 -0.00015 0.00025 0.57694 D36 -1.59121 0.00001 0.00048 -0.00014 0.00033 -1.59088 D37 -2.37788 0.00002 -0.00055 0.00059 0.00005 -2.37783 D38 -0.22435 0.00001 -0.00038 0.00053 0.00015 -0.22420 D39 1.85744 0.00001 -0.00049 0.00052 0.00003 1.85747 D40 1.96859 -0.00003 0.00020 -0.00033 -0.00013 1.96846 D41 -0.16229 -0.00001 0.00039 -0.00044 -0.00005 -0.16234 D42 -2.22022 0.00001 0.00031 -0.00038 -0.00006 -2.22028 D43 0.16752 -0.00000 -0.00012 0.00003 -0.00009 0.16743 D44 -2.99387 -0.00000 -0.00008 0.00006 -0.00002 -2.99389 D45 2.90404 0.00000 0.00005 -0.00002 0.00003 2.90407 D46 -0.25736 0.00001 0.00009 0.00002 0.00011 -0.25725 D47 -3.00815 -0.00004 -0.00050 -0.00018 -0.00068 -3.00883 D48 1.20254 -0.00005 -0.00050 -0.00019 -0.00069 1.20185 D49 -0.91918 -0.00002 -0.00061 -0.00013 -0.00075 -0.91993 D50 0.06827 -0.00004 -0.00107 -0.00035 -0.00142 0.06684 D51 -2.00423 -0.00005 -0.00107 -0.00037 -0.00144 -2.00566 D52 2.15723 -0.00003 -0.00119 -0.00031 -0.00149 2.15574 D53 -0.08998 -0.00001 -0.00012 0.00003 -0.00009 -0.09007 D54 3.04783 -0.00000 -0.00036 0.00010 -0.00026 3.04758 D55 3.11602 -0.00000 0.00044 0.00020 0.00064 3.11666 D56 -0.02936 -0.00000 0.00020 0.00028 0.00048 -0.02888 D57 -3.07669 0.00001 0.00042 0.00003 0.00045 -3.07623 D58 0.05820 0.00000 0.00040 0.00011 0.00052 0.05871 D59 -0.00316 0.00000 -0.00017 -0.00015 -0.00032 -0.00349 D60 3.13172 -0.00000 -0.00019 -0.00007 -0.00026 3.13146 D61 -3.10890 0.00000 -0.00038 -0.00012 -0.00051 -3.10941 D62 0.03670 -0.00000 -0.00013 -0.00020 -0.00033 0.03637 D63 3.10781 0.00000 0.00008 0.00004 0.00012 3.10793 D64 -0.01329 0.00000 0.00004 0.00001 0.00005 -0.01325 D65 0.90035 0.00003 0.00040 -0.00015 0.00025 0.90060 D66 2.96532 0.00002 0.00034 -0.00011 0.00022 2.96554 D67 -1.16348 0.00000 0.00024 -0.00007 0.00016 -1.16332 D68 3.02839 0.00003 0.00032 -0.00019 0.00014 3.02852 D69 -1.18983 0.00002 0.00026 -0.00015 0.00011 -1.18972 D70 0.96456 0.00000 0.00016 -0.00012 0.00005 0.96461 D71 -1.12497 -0.00001 0.00022 -0.00019 0.00002 -1.12494 D72 0.94000 -0.00002 0.00016 -0.00016 -0.00000 0.94000 D73 3.09439 -0.00004 0.00006 -0.00012 -0.00006 3.09433 D74 2.55668 -0.00001 0.00001 -0.00030 -0.00029 2.55639 D75 0.50966 0.00001 0.00018 -0.00038 -0.00020 0.50946 D76 -1.52596 0.00001 0.00019 -0.00036 -0.00018 -1.52614 D77 -1.63359 0.00000 -0.00003 -0.00027 -0.00031 -1.63390 D78 2.60258 0.00002 0.00014 -0.00035 -0.00022 2.60237 D79 0.56695 0.00002 0.00014 -0.00033 -0.00019 0.56676 D80 0.46251 -0.00002 0.00014 -0.00030 -0.00017 0.46234 D81 -1.58450 0.00000 0.00031 -0.00039 -0.00008 -1.58458 D82 2.66305 0.00000 0.00031 -0.00036 -0.00005 2.66300 D83 -1.55142 0.00003 -0.00024 0.00015 -0.00009 -1.55152 D84 0.47621 0.00001 -0.00024 0.00016 -0.00008 0.47613 D85 2.57260 0.00000 -0.00026 0.00016 -0.00011 2.57249 D86 2.62880 0.00000 -0.00024 0.00011 -0.00013 2.62867 D87 -1.62676 -0.00001 -0.00024 0.00012 -0.00012 -1.62687 D88 0.46963 -0.00002 -0.00026 0.00012 -0.00014 0.46949 D89 0.47382 0.00001 -0.00012 0.00006 -0.00006 0.47376 D90 2.50146 -0.00001 -0.00013 0.00008 -0.00005 2.50141 D91 -1.68534 -0.00002 -0.00015 0.00007 -0.00008 -1.68542 D92 -0.68153 0.00002 -0.00003 0.00014 0.00010 -0.68143 D93 -2.69928 0.00001 0.00002 0.00010 0.00012 -2.69916 D94 1.48137 0.00001 -0.00005 0.00012 0.00006 1.48143 D95 1.43436 -0.00000 -0.00004 0.00017 0.00013 1.43449 D96 -0.58338 -0.00001 0.00002 0.00012 0.00014 -0.58324 D97 -2.68592 -0.00001 -0.00005 0.00014 0.00009 -2.68583 D98 -2.83529 0.00001 0.00007 0.00012 0.00019 -2.83511 D99 1.43015 0.00000 0.00012 0.00008 0.00020 1.43035 D100 -0.67239 -0.00000 0.00005 0.00010 0.00015 -0.67225 D101 -3.13959 -0.00000 -0.00005 0.00009 0.00004 -3.13955 D102 0.01831 -0.00000 -0.00013 0.00004 -0.00009 0.01821 D103 -0.01912 0.00000 -0.00000 0.00012 0.00012 -0.01900 D104 3.13878 0.00000 -0.00008 0.00007 -0.00001 3.13877 D105 0.02631 -0.00000 0.00007 -0.00005 0.00003 0.02633 D106 -3.13135 -0.00000 0.00015 0.00001 0.00015 -3.13119 D107 -3.10803 0.00000 0.00009 -0.00013 -0.00004 -3.10807 D108 0.01751 0.00000 0.00017 -0.00008 0.00009 0.01759 Item Value Threshold Converged? Maximum Force 0.000585 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.018777 0.010000 NO RMS Displacement 0.003917 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885778 0.000000 3 P 2.894739 4.027482 0.000000 4 O 1.641735 1.643338 3.278530 0.000000 5 O 1.628721 3.303416 1.659759 2.548840 0.000000 6 O 4.066702 1.584276 5.342279 2.554056 4.771041 7 O 1.570394 4.110776 3.218022 2.528987 2.571811 8 O 3.122928 1.581416 4.874347 2.554315 3.678130 9 O 4.044857 5.418440 1.592714 4.763009 2.567978 10 O 3.738885 3.650416 1.575485 3.536206 2.547428 11 O 8.654864 7.025353 9.209512 7.122315 9.410563 12 O 6.901069 5.660070 6.918689 5.468994 7.407540 13 O 5.311387 3.989658 6.567609 3.844707 6.334661 14 O 1.478733 3.308135 4.142725 2.570437 2.574192 15 O 3.591809 1.492240 3.561093 2.574098 3.307600 16 O 3.083019 4.509981 1.485432 3.347727 2.556768 17 O 9.278237 7.911062 10.545655 7.891767 10.390277 18 N 10.072830 8.792733 12.227576 9.001076 11.450812 19 N 7.299132 5.879802 8.869495 5.933970 8.479952 20 N 9.420761 8.067005 11.200239 8.164459 10.705665 21 C 5.083253 2.660118 5.789951 3.454878 5.609915 22 C 6.698807 5.331134 7.882504 5.253218 7.730451 23 C 5.186823 3.487448 5.846042 3.589221 5.865206 24 C 7.471478 5.697102 8.200940 5.901128 8.254618 25 C 6.633493 4.891623 6.931067 5.056974 7.188455 26 C 8.680820 7.295761 10.219062 7.337763 9.878722 27 C 9.023059 7.693056 11.040854 7.863514 10.362114 28 C 6.788037 5.373645 8.684685 5.530764 8.053234 29 C 7.729535 6.386544 9.833152 6.602660 9.062029 30 H 2.126475 4.339573 2.655257 2.786375 2.572507 31 H 2.553545 2.176095 4.714495 2.501224 3.294951 32 H 4.536683 5.551902 2.163876 5.170498 2.934588 33 H 3.514747 2.755819 2.210828 2.975921 2.625002 34 H 9.059777 7.525762 9.853509 7.568414 9.947211 35 H 7.801343 6.539056 7.883100 6.368324 8.365321 36 H 10.931501 9.683700 13.038086 9.844342 12.318324 37 H 10.017150 8.840954 12.325112 9.058620 11.426688 38 H 5.253623 2.744608 5.429626 3.691854 5.456065 39 H 5.997001 3.445475 6.844797 4.395056 6.582637 40 H 7.019723 6.036937 8.148086 5.691991 8.090245 41 H 4.531309 3.310430 4.933667 3.032491 5.113249 42 H 7.793031 5.701588 8.613677 6.185756 8.553333 43 H 7.093558 5.064310 7.104280 5.495507 7.449426 44 H 5.767105 4.325960 7.702817 4.508049 7.011379 45 H 7.634839 6.361347 9.919744 6.645463 8.988191 6 7 8 9 10 6 O 0.000000 7 O 5.007197 0.000000 8 O 2.479179 4.568070 0.000000 9 O 6.830450 4.277128 6.041995 0.000000 10 O 4.898589 4.423295 4.673098 2.493265 0.000000 11 O 5.719263 8.673715 8.176892 10.747249 8.770646 12 O 4.825789 6.794301 7.087450 8.389923 6.544845 13 O 2.797522 5.468235 4.978539 8.159436 6.435389 14 O 4.415068 2.633187 2.784223 5.051953 4.859095 15 O 2.588947 4.779292 2.638531 4.818122 2.649671 16 O 5.539266 2.689367 5.527002 2.573769 2.667710 17 O 6.469247 9.230240 8.690938 12.130871 10.354115 18 N 7.417931 10.343476 8.755167 13.756709 12.161688 19 N 4.436661 7.453691 6.495592 10.457204 8.718085 20 N 6.598194 9.536926 8.440366 12.779804 11.079246 21 C 1.452644 5.807914 3.843110 7.309139 5.133687 22 C 4.002500 6.750118 6.270193 9.472180 7.701641 23 C 2.452725 5.492989 4.790294 7.421642 5.448362 24 C 4.338494 7.646526 6.796894 9.766195 7.747763 25 C 3.814697 6.823534 6.224701 8.458212 6.393926 26 C 5.828970 8.743959 7.893558 11.808672 10.062835 27 C 6.278944 9.265426 7.826616 12.592052 10.953758 28 C 3.973995 7.114868 5.682664 10.241440 8.578416 29 C 5.037325 8.093185 6.424610 11.360103 9.757648 30 H 5.250838 1.001825 5.064260 3.731158 3.934726 31 H 3.184830 4.002923 0.994160 5.791214 4.825075 32 H 7.015962 5.023210 6.088232 0.972439 2.490966 33 H 3.976203 4.429639 3.853879 3.357282 1.010219 34 H 6.151487 9.030023 8.562862 11.412662 9.506092 35 H 5.582908 7.641451 7.918706 9.345933 7.514685 36 H 8.281171 11.121290 9.713379 14.581107 12.979606 37 H 7.558658 10.343498 8.625579 13.815409 12.308852 38 H 2.090231 6.053346 4.061207 6.867178 4.522402 39 H 2.024760 6.767565 4.339839 8.344797 6.129664 40 H 4.854150 6.823243 7.020688 9.715089 8.114884 41 H 2.766961 4.684106 4.748146 6.503882 4.671708 42 H 4.225838 8.163358 6.660573 10.171819 8.033885 43 H 4.055934 7.438706 6.418117 8.568896 6.333651 44 H 2.994454 6.206633 4.618562 9.243263 7.606649 45 H 5.144531 8.116257 6.132070 11.393562 9.876827 11 12 13 14 15 11 O 0.000000 12 O 2.626155 0.000000 13 O 3.570617 3.058037 0.000000 14 O 9.430150 7.966211 5.928509 0.000000 15 O 7.411448 5.790297 4.868438 4.250046 0.000000 16 O 8.622756 6.237616 6.102000 4.519022 4.323574 17 O 2.683256 4.773578 4.067840 9.745048 8.721332 18 N 6.833896 8.477293 6.190357 9.851319 10.004118 19 N 3.340985 4.448231 2.349420 7.613941 6.874034 20 N 4.675717 6.500951 4.726968 9.539044 9.126362 21 C 4.567947 3.696489 2.430782 5.688734 3.046676 22 C 2.483924 2.990712 1.410545 7.286289 6.133290 23 C 3.607166 2.395457 1.440908 6.006606 3.956619 24 C 1.401564 2.414168 2.374879 8.168029 6.171446 25 C 2.396926 1.409411 2.380436 7.523498 5.097184 26 C 3.391891 5.159078 3.659836 8.986710 8.249123 27 C 5.588325 7.126392 4.860333 8.945390 8.865005 28 C 4.586856 5.370093 2.664821 6.857664 6.543664 29 C 5.605138 6.677903 4.021595 7.584231 7.620878 30 H 8.543690 6.446679 5.589219 3.437880 4.739104 31 H 8.736858 7.554378 5.360257 1.871938 3.256266 32 H 11.146150 8.835890 8.602871 5.398204 4.772355 33 H 8.147855 6.100190 5.742109 4.522076 1.643786 34 H 0.987653 3.422155 3.815385 9.743267 8.062064 35 H 2.004204 0.977618 3.553793 8.827944 6.711541 36 H 7.077070 8.909333 6.843410 10.760608 10.869484 37 H 7.643494 9.111531 6.607979 9.650492 10.116327 38 H 5.079039 3.896484 3.380693 5.973924 2.550383 39 H 4.342120 4.118111 2.745263 6.435871 3.871023 40 H 2.566952 2.967199 2.070518 7.693361 6.831977 41 H 4.320269 2.449748 2.053318 5.554588 3.658902 42 H 2.081565 3.348474 2.848775 8.352108 6.169534 43 H 2.889462 2.080270 3.297688 7.984874 4.996401 44 H 4.915158 5.179790 2.213520 5.828324 5.554612 45 H 6.590982 7.483764 4.651001 7.285378 7.665579 16 17 18 19 20 16 O 0.000000 17 O 9.909692 0.000000 18 N 11.897510 4.573753 0.000000 19 N 8.406840 2.286768 4.057258 0.000000 20 N 10.716736 2.287833 2.286702 2.386569 0.000000 21 C 5.841481 5.786899 7.520837 4.097849 6.335436 22 C 7.327976 2.683993 5.533340 1.481297 3.712131 23 C 5.508542 4.936051 7.381448 3.504653 5.867518 24 C 7.744358 2.966467 6.352088 2.544380 4.419484 25 C 6.504308 4.418647 7.660039 3.700659 5.840198 26 C 9.681683 1.238806 3.542379 1.425403 1.355328 27 C 10.674375 3.475045 1.358991 2.698498 1.325751 28 C 8.373054 3.527777 3.624032 1.359992 2.768982 29 C 9.568124 4.027352 2.417024 2.364551 2.425791 30 H 1.791973 9.352509 10.878294 7.715815 9.888175 31 H 5.323170 9.114237 9.035582 6.894541 8.800668 32 H 3.394317 12.599675 14.140097 10.883866 13.211686 33 H 3.166667 9.665576 11.324786 7.959278 10.297664 34 H 9.223670 1.770094 6.138291 2.987216 3.906429 35 H 7.156091 4.291840 8.352501 4.446710 6.244725 36 H 12.639329 4.629900 1.010536 4.596935 2.438839 37 H 12.059143 5.472795 1.008139 4.664778 3.202500 38 H 5.633432 6.645255 8.561874 5.120401 7.342587 39 H 6.930884 5.388335 6.897999 3.756749 5.783153 40 H 7.405531 2.564065 5.878752 2.084980 3.918451 41 H 4.472770 5.720587 8.225231 4.342465 6.720992 42 H 8.326361 3.218362 5.998970 2.615303 4.265562 43 H 6.847640 5.143745 8.291483 4.502957 6.534371 44 H 7.478156 4.359058 4.558921 2.073196 3.848538 45 H 9.767523 5.110480 2.704227 3.351031 3.404555 21 22 23 24 25 21 C 0.000000 22 C 3.370532 0.000000 23 C 1.525361 2.352734 0.000000 24 C 3.240553 1.550137 2.398820 0.000000 25 C 2.543479 2.396613 1.533332 1.541763 0.000000 26 C 5.377183 2.473112 4.724390 3.146999 4.567886 27 C 6.287569 4.175360 6.054070 5.038678 6.322313 28 C 4.062945 2.488209 3.856726 3.572239 4.474791 29 C 5.264581 3.736007 5.201357 4.733187 5.770386 30 H 5.841881 6.840298 5.421623 7.597860 6.626808 31 H 4.580224 6.687741 5.317097 7.378226 6.813277 32 H 7.496096 9.925580 7.781166 10.128960 8.801254 33 H 4.248231 7.017798 4.744835 7.046585 5.759442 34 H 5.142834 2.498898 4.186085 1.913504 3.201409 35 H 4.412897 3.080862 3.142921 2.333474 1.909073 36 H 8.283616 6.032291 8.039674 6.784956 8.176636 37 H 7.842418 6.133615 7.813812 7.039593 8.254482 38 H 1.093712 4.276522 2.171004 3.882043 2.870114 39 H 1.092448 3.320020 2.178206 3.010075 2.767833 40 H 4.260643 1.095724 3.002686 2.179002 2.891600 41 H 2.163239 3.109676 1.094392 3.292767 2.169504 42 H 3.139133 2.172203 2.825736 1.101976 2.186958 43 H 2.624947 3.356011 2.201404 2.202457 1.101752 44 H 3.333647 2.634421 3.297442 3.705174 4.242443 45 H 5.627368 4.617736 5.771897 5.618900 6.520646 26 27 28 29 30 26 C 0.000000 27 C 2.324079 0.000000 28 C 2.425605 2.376474 0.000000 29 C 2.790891 1.431532 1.361224 0.000000 30 H 8.986778 9.733682 7.532614 8.610441 0.000000 31 H 8.291338 8.144137 6.037560 6.728733 4.630872 32 H 12.254236 12.989308 10.626669 11.727602 4.560002 33 H 9.318564 10.133693 7.766827 8.922747 4.103675 34 H 2.672009 4.947939 4.315588 5.175369 8.977461 35 H 4.891132 7.029739 5.545913 6.777416 7.312552 36 H 3.792010 2.029012 4.401623 3.313172 11.625404 37 H 4.372819 2.065124 3.968688 2.630802 10.955432 38 H 6.344176 7.336943 5.147763 6.333730 5.956759 39 H 4.923554 5.717593 3.697068 4.774318 6.869026 40 H 2.657339 4.558243 3.184527 4.313577 6.858754 41 H 5.562726 6.898208 4.653068 6.000863 4.483462 42 H 3.183210 4.756107 3.415676 4.434779 8.186588 43 H 5.314564 6.992559 5.193867 6.433359 7.194471 44 H 3.377012 3.394985 1.082453 2.157924 6.647804 45 H 3.873874 2.209965 2.131914 1.083221 8.730733 31 32 33 34 35 31 H 0.000000 32 H 5.913187 0.000000 33 H 4.154533 3.326732 0.000000 34 H 9.078354 11.844695 8.865430 0.000000 35 H 8.396995 9.801359 7.068323 2.783591 0.000000 36 H 9.993801 14.989688 12.158054 6.287792 8.682307 37 H 8.843899 14.183002 11.466170 6.999321 9.068970 38 H 4.852721 6.958385 3.639892 5.787206 4.673890 39 H 5.147950 8.486345 5.207669 4.836606 4.651314 40 H 7.334293 10.253581 7.533214 2.432595 2.895228 41 H 5.146278 6.933435 4.101568 4.930727 3.360258 42 H 7.336567 10.450032 7.240697 2.436746 3.314160 43 H 7.113719 8.804585 5.674227 3.792230 2.494776 44 H 4.969986 9.606982 6.787685 4.842618 5.542811 45 H 6.378082 11.723428 9.024914 6.218004 7.673048 36 37 38 39 40 36 H 0.000000 37 H 1.731160 0.000000 38 H 9.315375 8.889019 0.000000 39 H 7.650240 7.249248 1.782541 0.000000 40 H 6.256472 6.519939 5.096981 4.348830 0.000000 41 H 8.886163 8.616675 2.483177 3.079875 3.479997 42 H 6.476653 6.665537 3.784095 2.549233 3.039144 43 H 8.817635 8.884641 2.587514 2.722741 3.942193 44 H 5.399372 4.755282 4.420666 3.145522 3.417769 45 H 3.700189 2.501769 6.672207 5.156973 5.236375 41 42 43 44 45 41 H 0.000000 42 H 3.867384 0.000000 43 H 2.785114 2.433088 0.000000 44 H 3.997721 3.590048 4.929650 0.000000 45 H 6.515789 5.258480 7.133744 2.518750 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.223353 -1.513696 -0.922615 2 15 0 1.660271 -0.766435 1.385217 3 15 0 4.906530 0.787641 -0.422340 4 8 0 1.986867 -0.690470 -0.223547 5 8 0 4.532327 -0.819746 -0.246041 6 8 0 0.095960 -0.537063 1.486464 7 8 0 3.182322 -1.051118 -2.422774 8 8 0 1.823202 -2.294786 1.757339 9 8 0 6.498223 0.817040 -0.471208 10 8 0 4.561981 1.411547 0.982716 11 8 0 -3.967963 3.209443 0.017384 12 8 0 -1.426555 3.571017 -0.536867 13 8 0 -1.655779 0.523851 -0.419317 14 8 0 3.140783 -2.955493 -0.604724 15 8 0 2.483212 0.232917 2.127405 16 8 0 4.268176 1.290009 -1.665978 17 8 0 -5.613932 1.312618 -0.927448 18 7 0 -6.697439 -3.054479 -0.106660 19 7 0 -3.917162 -0.110165 -0.356512 20 7 0 -6.168674 -0.875809 -0.557007 21 6 0 -0.482656 0.779062 1.694293 22 6 0 -2.971500 1.010431 -0.566815 23 6 0 -0.851055 1.427100 0.363483 24 6 0 -3.129807 2.171778 0.447649 25 6 0 -1.684943 2.701439 0.541794 26 6 0 -5.290746 0.154103 -0.630744 27 6 0 -5.752508 -2.081951 -0.196946 28 6 0 -3.499340 -1.353390 0.003204 29 6 0 -4.387238 -2.379149 0.114496 30 1 0 3.497932 -0.102658 -2.489611 31 1 0 2.261852 -2.829573 1.043237 32 1 0 6.902986 0.779784 0.412203 33 1 0 3.751081 1.027782 1.447160 34 1 0 -4.747684 2.759099 -0.388429 35 1 0 -2.282168 4.009583 -0.713850 36 1 0 -7.618180 -2.834772 -0.460421 37 1 0 -6.433612 -4.025214 -0.040229 38 1 0 0.221106 1.404249 2.251129 39 1 0 -1.366455 0.595748 2.309710 40 1 0 -3.136308 1.383559 -1.583784 41 1 0 0.052338 1.644807 -0.214599 42 1 0 -3.452819 1.756161 1.415780 43 1 0 -1.492728 3.194720 1.508016 44 1 0 -2.436820 -1.458263 0.181409 45 1 0 -4.061726 -3.369173 0.409897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2621989 0.0658124 0.0589949 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3817.6292731397 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2594.31414591 A.U. after 8 cycles Convg = 0.3754D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000636034 RMS 0.000073763 Step number 87 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 1.34D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00261 0.00285 0.00334 0.00444 0.00473 Eigenvalues --- 0.00604 0.00930 0.01030 0.01087 0.01245 Eigenvalues --- 0.01581 0.02123 0.02296 0.02513 0.02545 Eigenvalues --- 0.02642 0.02825 0.02880 0.03041 0.03245 Eigenvalues --- 0.03537 0.03665 0.03715 0.03869 0.04438 Eigenvalues --- 0.04615 0.05206 0.05549 0.05683 0.05917 Eigenvalues --- 0.05955 0.06165 0.06263 0.06619 0.07192 Eigenvalues --- 0.07408 0.07808 0.08854 0.09191 0.11512 Eigenvalues --- 0.11816 0.12163 0.12530 0.13615 0.14205 Eigenvalues --- 0.14642 0.15078 0.15307 0.15525 0.15973 Eigenvalues --- 0.15993 0.16004 0.16029 0.16185 0.16348 Eigenvalues --- 0.16728 0.16988 0.17394 0.17718 0.18158 Eigenvalues --- 0.18661 0.18911 0.19165 0.20132 0.20527 Eigenvalues --- 0.21078 0.22161 0.22407 0.22589 0.23194 Eigenvalues --- 0.23741 0.24177 0.24695 0.24966 0.25563 Eigenvalues --- 0.25944 0.26564 0.27024 0.27219 0.29333 Eigenvalues --- 0.30002 0.30285 0.30910 0.33815 0.33998 Eigenvalues --- 0.34240 0.34333 0.34383 0.34535 0.34596 Eigenvalues --- 0.38345 0.39067 0.41300 0.43293 0.44830 Eigenvalues --- 0.45793 0.47919 0.48569 0.49557 0.50480 Eigenvalues --- 0.51542 0.52884 0.53321 0.53342 0.56719 Eigenvalues --- 0.59509 0.61061 0.61378 0.61674 0.63522 Eigenvalues --- 0.67623 0.71452 0.74062 0.76950 0.77161 Eigenvalues --- 0.78880 0.82732 0.84769 0.90370 0.91100 Eigenvalues --- 0.95205 0.96333 0.98781 0.99680 1.00270 Eigenvalues --- 1.01508 1.13005 1.47928 2.728611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.497 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 4.15564 -4.01692 0.10717 0.44680 0.44133 DIIS coeff's: -0.06983 0.10344 -0.09363 -0.47737 0.35014 DIIS coeff's: 0.52844 -0.71084 0.28965 0.06929 -0.15341 DIIS coeff's: 0.04057 0.03897 0.05636 -0.16944 0.27707 DIIS coeff's: -0.20410 0.00109 -0.06253 0.07522 0.01050 DIIS coeff's: -0.03883 0.00522 Cosine: 0.876 > 0.500 Length: 1.427 GDIIS step was calculated using 27 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00719714 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10243 0.00012 -0.00005 0.00003 -0.00003 3.10240 R2 3.07784 0.00005 0.00015 -0.00010 0.00005 3.07789 R3 2.96761 -0.00014 -0.00018 -0.00001 -0.00019 2.96742 R4 2.79440 -0.00003 -0.00001 -0.00001 -0.00002 2.79438 R5 3.10546 -0.00017 0.00037 -0.00007 0.00029 3.10575 R6 2.99385 0.00021 0.00001 0.00002 0.00003 2.99388 R7 2.98844 0.00006 -0.00006 0.00000 -0.00006 2.98838 R8 2.81993 -0.00009 0.00001 -0.00003 -0.00002 2.81990 R9 3.13649 -0.00016 -0.00007 -0.00011 -0.00018 3.13631 R10 3.00979 -0.00006 0.00015 -0.00006 0.00009 3.00988 R11 2.97724 0.00011 0.00025 -0.00002 0.00023 2.97747 R12 2.80706 -0.00001 -0.00002 -0.00003 -0.00005 2.80701 R13 2.74510 0.00004 -0.00013 -0.00001 -0.00014 2.74496 R14 1.89318 -0.00000 -0.00035 0.00000 -0.00035 1.89283 R15 1.87869 -0.00011 -0.00005 -0.00000 -0.00005 1.87863 R16 1.83764 -0.00000 0.00003 -0.00003 -0.00000 1.83764 R17 1.90904 -0.00012 -0.00001 -0.00010 -0.00011 1.90893 R18 2.64857 -0.00001 -0.00005 0.00003 -0.00002 2.64856 R19 1.86639 0.00002 -0.00003 0.00003 -0.00000 1.86639 R20 2.66340 -0.00001 0.00005 0.00001 0.00006 2.66346 R21 1.84743 0.00001 -0.00003 0.00004 0.00001 1.84744 R22 2.66554 -0.00003 0.00013 -0.00010 0.00003 2.66558 R23 2.72292 0.00002 -0.00009 0.00007 -0.00002 2.72291 R24 2.34100 0.00002 0.00005 -0.00003 0.00002 2.34102 R25 2.56812 -0.00001 0.00001 -0.00003 -0.00002 2.56810 R26 1.90964 -0.00001 -0.00000 -0.00001 -0.00002 1.90962 R27 1.90511 -0.00001 0.00000 -0.00002 -0.00002 1.90509 R28 2.79925 -0.00002 -0.00001 0.00004 0.00003 2.79928 R29 2.69362 -0.00004 0.00008 -0.00005 0.00003 2.69365 R30 2.57001 -0.00001 0.00006 -0.00004 0.00002 2.57004 R31 2.56120 0.00001 -0.00001 -0.00003 -0.00003 2.56117 R32 2.50531 0.00001 -0.00001 0.00001 0.00000 2.50531 R33 2.88251 0.00001 -0.00000 -0.00008 -0.00008 2.88244 R34 2.06682 -0.00000 -0.00004 0.00001 -0.00003 2.06679 R35 2.06443 0.00000 0.00007 -0.00001 0.00006 2.06449 R36 2.92933 -0.00002 -0.00007 0.00007 -0.00000 2.92933 R37 2.07062 -0.00000 0.00001 -0.00000 0.00001 2.07063 R38 2.89758 0.00002 -0.00000 0.00000 -0.00000 2.89758 R39 2.06810 -0.00002 -0.00001 0.00001 -0.00001 2.06809 R40 2.91351 -0.00005 -0.00007 0.00001 -0.00006 2.91345 R41 2.08243 0.00001 -0.00002 0.00004 0.00002 2.08245 R42 2.08201 -0.00000 -0.00003 0.00001 -0.00003 2.08198 R43 2.70520 -0.00000 -0.00003 -0.00001 -0.00005 2.70516 R44 2.57234 -0.00002 0.00003 -0.00005 -0.00001 2.57232 R45 2.04554 -0.00003 -0.00003 -0.00001 -0.00005 2.04549 R46 2.04699 -0.00001 -0.00001 -0.00001 -0.00001 2.04698 A1 1.78725 0.00024 -0.00019 -0.00005 -0.00024 1.78701 A2 1.81253 -0.00010 0.00006 0.00005 0.00011 1.81264 A3 1.93405 -0.00008 0.00025 -0.00006 0.00018 1.93424 A4 1.86745 0.00009 0.00017 0.00000 0.00017 1.86762 A5 1.95089 -0.00006 0.00017 -0.00003 0.00014 1.95102 A6 2.08416 -0.00004 -0.00044 0.00008 -0.00036 2.08379 A7 1.82565 0.00011 -0.00030 -0.00003 -0.00032 1.82533 A8 1.82819 -0.00010 -0.00013 -0.00001 -0.00013 1.82806 A9 1.92447 0.00000 0.00001 0.00015 0.00016 1.92462 A10 1.79940 0.00003 0.00046 -0.00007 0.00040 1.79979 A11 1.99960 -0.00005 -0.00013 0.00005 -0.00008 1.99953 A12 2.06391 0.00001 0.00004 -0.00010 -0.00006 2.06385 A13 1.81981 -0.00004 -0.00016 0.00016 -0.00000 1.81980 A14 1.81262 -0.00004 -0.00030 0.00006 -0.00024 1.81238 A15 1.89607 0.00007 0.00021 -0.00012 0.00009 1.89616 A16 1.81173 -0.00003 -0.00018 -0.00012 -0.00030 1.81142 A17 1.97963 -0.00004 -0.00003 0.00008 0.00004 1.97967 A18 2.11618 0.00006 0.00037 -0.00002 0.00035 2.11653 A19 2.14522 0.00003 -0.00060 0.00003 -0.00056 2.14466 A20 2.15280 0.00064 -0.00063 0.00023 -0.00041 2.15239 A21 2.13367 -0.00002 0.00035 -0.00015 0.00020 2.13387 A22 1.91173 0.00009 -0.00005 -0.00000 -0.00005 1.91168 A23 1.97830 -0.00004 0.00001 0.00012 0.00013 1.97843 A24 1.96859 -0.00004 -0.00022 -0.00005 -0.00027 1.96832 A25 2.02097 0.00011 -0.00044 -0.00015 -0.00059 2.02038 A26 1.83451 -0.00000 -0.00011 0.00004 -0.00007 1.83444 A27 1.82852 0.00001 0.00006 0.00000 0.00006 1.82858 A28 1.94068 -0.00001 0.00014 -0.00005 0.00009 1.94077 A29 2.04282 0.00000 0.00004 0.00000 0.00003 2.04285 A30 2.10771 -0.00000 0.00003 -0.00001 0.00001 2.10772 A31 2.06106 0.00000 0.00003 0.00002 0.00004 2.06110 A32 2.03490 -0.00004 0.00000 0.00007 0.00007 2.03497 A33 2.13290 0.00003 0.00004 -0.00011 -0.00007 2.13282 A34 2.11346 0.00001 -0.00013 0.00005 -0.00009 2.11337 A35 2.09761 -0.00002 0.00005 -0.00003 0.00002 2.09762 A36 1.93510 0.00009 -0.00015 -0.00004 -0.00019 1.93491 A37 1.91180 -0.00004 0.00008 -0.00004 0.00004 1.91184 A38 1.82431 -0.00001 0.00063 -0.00020 0.00043 1.82474 A39 1.93558 -0.00003 -0.00033 0.00004 -0.00028 1.93530 A40 1.94700 -0.00002 -0.00008 0.00013 0.00005 1.94705 A41 1.90676 0.00000 -0.00008 0.00008 -0.00000 1.90675 A42 1.89619 0.00002 -0.00008 0.00003 -0.00004 1.89615 A43 1.86008 0.00001 -0.00008 0.00004 -0.00005 1.86003 A44 1.93352 0.00000 -0.00007 -0.00007 -0.00014 1.93337 A45 1.99177 -0.00003 0.00004 -0.00001 0.00002 1.99180 A46 1.86853 0.00000 0.00023 -0.00012 0.00011 1.86865 A47 1.91443 0.00000 -0.00005 0.00013 0.00008 1.91452 A48 1.92042 0.00003 0.00017 0.00004 0.00021 1.92062 A49 1.85504 -0.00001 -0.00005 0.00002 -0.00003 1.85501 A50 1.87418 -0.00001 0.00003 0.00001 0.00004 1.87422 A51 1.96381 -0.00001 -0.00001 -0.00004 -0.00005 1.96376 A52 1.92410 0.00001 -0.00007 -0.00001 -0.00008 1.92402 A53 1.92306 -0.00001 -0.00007 -0.00001 -0.00008 1.92298 A54 1.99856 -0.00002 0.00018 -0.00010 0.00008 1.99865 A55 1.90163 -0.00001 -0.00022 0.00007 -0.00015 1.90148 A56 1.95373 0.00001 0.00017 -0.00007 0.00010 1.95383 A57 1.77382 0.00001 0.00016 -0.00003 0.00013 1.77396 A58 1.89898 0.00000 -0.00009 0.00008 -0.00002 1.89896 A59 1.92903 -0.00001 -0.00022 0.00007 -0.00015 1.92888 A60 1.90082 0.00001 -0.00011 0.00006 -0.00005 1.90077 A61 1.91456 -0.00002 -0.00002 0.00010 0.00009 1.91465 A62 1.94224 0.00000 0.00001 0.00001 0.00003 1.94227 A63 1.78958 -0.00000 0.00008 -0.00005 0.00003 1.78961 A64 1.95973 0.00000 0.00020 -0.00016 0.00003 1.95977 A65 1.95073 -0.00000 -0.00015 0.00003 -0.00012 1.95061 A66 2.06106 -0.00002 -0.00003 0.00006 0.00003 2.06109 A67 2.15878 0.00002 -0.00007 -0.00003 -0.00010 2.15869 A68 2.06333 0.00000 0.00010 -0.00003 0.00007 2.06340 A69 2.03850 0.00000 0.00002 -0.00003 -0.00000 2.03850 A70 2.09452 -0.00001 0.00005 -0.00002 0.00003 2.09455 A71 2.14998 0.00000 -0.00007 0.00005 -0.00003 2.14996 A72 2.10608 -0.00000 0.00005 0.00000 0.00005 2.10613 A73 2.01937 0.00001 0.00011 -0.00004 0.00007 2.01944 A74 2.15772 -0.00000 -0.00016 0.00004 -0.00011 2.15760 A75 2.03516 0.00000 0.00007 -0.00004 0.00003 2.03519 A76 2.13610 0.00001 0.00002 0.00003 0.00005 2.13615 A77 2.11181 -0.00001 -0.00008 0.00001 -0.00007 2.11174 D1 -1.13792 0.00008 -0.00039 0.00028 -0.00011 -1.13803 D2 -3.07965 -0.00008 -0.00052 0.00027 -0.00025 -3.07989 D3 0.94494 0.00010 -0.00018 0.00018 0.00001 0.94494 D4 -1.07430 0.00013 0.00129 -0.00009 0.00121 -1.07309 D5 0.82594 0.00016 0.00134 -0.00005 0.00129 0.82723 D6 3.13787 0.00012 0.00103 0.00003 0.00106 3.13893 D7 1.24936 0.00012 -0.00375 -0.00046 -0.00421 1.24515 D8 -0.63313 -0.00014 -0.00363 -0.00042 -0.00405 -0.63718 D9 -2.86972 -0.00010 -0.00366 -0.00045 -0.00411 -2.87383 D10 -2.62529 0.00010 -0.00049 0.00007 -0.00042 -2.62571 D11 -0.73853 0.00014 -0.00013 -0.00002 -0.00015 -0.73868 D12 1.49970 0.00009 -0.00016 -0.00006 -0.00022 1.49949 D13 -1.62313 -0.00009 -0.00823 -0.00044 -0.00867 -1.63180 D14 2.75222 -0.00004 -0.00817 -0.00040 -0.00856 2.74366 D15 0.48592 -0.00005 -0.00849 -0.00024 -0.00874 0.47718 D16 0.21780 -0.00010 0.00129 -0.00022 0.00106 0.21887 D17 2.12374 -0.00000 0.00109 -0.00028 0.00081 2.12455 D18 -1.93301 -0.00003 0.00134 -0.00034 0.00100 -1.93201 D19 -2.52993 0.00028 0.00246 0.00042 0.00288 -2.52705 D20 1.86063 0.00034 0.00282 0.00048 0.00330 1.86393 D21 -0.41387 0.00025 0.00244 0.00054 0.00298 -0.41089 D22 -1.41887 0.00005 -0.00295 -0.00001 -0.00296 -1.42183 D23 0.47442 -0.00001 -0.00340 0.00006 -0.00333 0.47109 D24 2.80477 0.00001 -0.00308 -0.00001 -0.00309 2.80169 D25 -0.63859 0.00003 -0.00342 -0.00019 -0.00361 -0.64220 D26 -2.53722 0.00009 -0.00307 -0.00035 -0.00342 -2.54063 D27 1.49631 0.00013 -0.00315 -0.00032 -0.00347 1.49284 D28 1.63931 0.00002 0.00836 -0.00004 0.00832 1.64763 D29 -0.50246 0.00002 0.00883 -0.00005 0.00878 -0.49368 D30 -2.54373 0.00004 0.00856 -0.00002 0.00854 -2.53519 D31 0.75786 0.00000 0.00101 0.00016 0.00117 0.75903 D32 2.73026 0.00000 0.00118 0.00011 0.00129 2.73154 D33 -1.41404 0.00000 0.00086 0.00020 0.00105 -1.41299 D34 2.52277 -0.00001 0.00072 -0.00042 0.00030 2.52307 D35 0.57694 -0.00000 0.00070 -0.00045 0.00025 0.57718 D36 -1.59088 0.00001 0.00090 -0.00058 0.00032 -1.59056 D37 -2.37783 0.00003 0.00042 -0.00001 0.00041 -2.37742 D38 -0.22420 0.00001 0.00037 0.00002 0.00039 -0.22381 D39 1.85747 0.00002 0.00022 0.00016 0.00038 1.85785 D40 1.96846 -0.00002 -0.00007 -0.00011 -0.00019 1.96828 D41 -0.16234 -0.00001 -0.00013 -0.00009 -0.00022 -0.16256 D42 -2.22028 0.00001 -0.00004 -0.00010 -0.00014 -2.22042 D43 0.16743 -0.00000 -0.00008 0.00013 0.00005 0.16748 D44 -2.99389 -0.00000 0.00009 -0.00003 0.00006 -2.99383 D45 2.90407 0.00000 0.00015 0.00014 0.00029 2.90436 D46 -0.25725 0.00001 0.00032 -0.00002 0.00030 -0.25695 D47 -3.00883 -0.00003 -0.00100 -0.00005 -0.00106 -3.00988 D48 1.20185 -0.00003 -0.00087 -0.00011 -0.00098 1.20087 D49 -0.91993 -0.00001 -0.00100 -0.00019 -0.00119 -0.92111 D50 0.06684 -0.00003 -0.00261 -0.00003 -0.00264 0.06420 D51 -2.00566 -0.00003 -0.00248 -0.00009 -0.00257 -2.00823 D52 2.15574 -0.00002 -0.00261 -0.00016 -0.00277 2.15297 D53 -0.09007 -0.00001 -0.00014 0.00016 0.00003 -0.09004 D54 3.04758 0.00000 0.00011 0.00003 0.00014 3.04772 D55 3.11666 -0.00001 0.00144 0.00015 0.00159 3.11825 D56 -0.02888 0.00000 0.00169 0.00002 0.00171 -0.02717 D57 -3.07623 0.00000 0.00079 -0.00015 0.00065 -3.07559 D58 0.05871 0.00000 0.00104 -0.00010 0.00094 0.05965 D59 -0.00349 -0.00000 -0.00088 -0.00013 -0.00101 -0.00449 D60 3.13146 -0.00000 -0.00064 -0.00008 -0.00071 3.13075 D61 -3.10941 0.00001 -0.00109 -0.00008 -0.00117 -3.11058 D62 0.03637 -0.00000 -0.00135 0.00006 -0.00129 0.03508 D63 3.10793 0.00000 0.00045 -0.00021 0.00024 3.10817 D64 -0.01325 -0.00000 0.00027 -0.00004 0.00023 -0.01302 D65 0.90060 0.00002 0.00092 0.00016 0.00108 0.90168 D66 2.96554 0.00001 0.00097 0.00018 0.00115 2.96669 D67 -1.16332 0.00001 0.00083 0.00013 0.00095 -1.16236 D68 3.02852 0.00002 0.00069 0.00012 0.00080 3.02933 D69 -1.18972 0.00001 0.00073 0.00014 0.00087 -1.18885 D70 0.96461 0.00000 0.00059 0.00008 0.00067 0.96528 D71 -1.12494 -0.00001 0.00029 0.00034 0.00064 -1.12430 D72 0.94000 -0.00002 0.00034 0.00036 0.00070 0.94070 D73 3.09433 -0.00003 0.00019 0.00031 0.00051 3.09483 D74 2.55639 -0.00000 -0.00051 0.00009 -0.00043 2.55596 D75 0.50946 0.00001 -0.00043 0.00007 -0.00037 0.50910 D76 -1.52614 0.00001 -0.00023 -0.00002 -0.00025 -1.52639 D77 -1.63390 0.00001 -0.00064 0.00015 -0.00050 -1.63439 D78 2.60237 0.00002 -0.00056 0.00013 -0.00043 2.60193 D79 0.56676 0.00002 -0.00036 0.00004 -0.00032 0.56644 D80 0.46234 -0.00001 -0.00035 0.00008 -0.00027 0.46207 D81 -1.58458 0.00000 -0.00027 0.00006 -0.00021 -1.58479 D82 2.66300 0.00000 -0.00007 -0.00003 -0.00010 2.66290 D83 -1.55152 0.00002 -0.00012 0.00001 -0.00012 -1.55163 D84 0.47613 0.00001 -0.00015 0.00013 -0.00003 0.47611 D85 2.57249 0.00000 -0.00019 0.00006 -0.00013 2.57236 D86 2.62867 0.00000 -0.00029 -0.00002 -0.00032 2.62835 D87 -1.62687 -0.00001 -0.00032 0.00009 -0.00023 -1.62710 D88 0.46949 -0.00001 -0.00036 0.00002 -0.00034 0.46915 D89 0.47376 0.00001 -0.00015 0.00003 -0.00012 0.47364 D90 2.50141 -0.00001 -0.00018 0.00015 -0.00003 2.50137 D91 -1.68542 -0.00001 -0.00022 0.00008 -0.00014 -1.68556 D92 -0.68143 0.00002 -0.00000 0.00009 0.00009 -0.68134 D93 -2.69916 0.00001 0.00010 0.00001 0.00010 -2.69906 D94 1.48143 0.00001 -0.00011 0.00021 0.00011 1.48154 D95 1.43449 0.00000 0.00019 -0.00000 0.00019 1.43468 D96 -0.58324 -0.00001 0.00029 -0.00009 0.00020 -0.58304 D97 -2.68583 -0.00001 0.00009 0.00011 0.00020 -2.68563 D98 -2.83511 0.00001 0.00008 0.00009 0.00018 -2.83493 D99 1.43035 -0.00000 0.00018 0.00001 0.00019 1.43053 D100 -0.67225 -0.00000 -0.00002 0.00021 0.00019 -0.67206 D101 -3.13955 -0.00000 0.00037 0.00011 0.00048 -3.13907 D102 0.01821 -0.00000 -0.00022 0.00027 0.00006 0.01827 D103 -0.01900 0.00000 0.00056 -0.00006 0.00049 -0.01851 D104 3.13877 0.00000 -0.00004 0.00010 0.00007 3.13883 D105 0.02633 -0.00000 -0.00022 0.00014 -0.00008 0.02626 D106 -3.13119 0.00000 0.00037 -0.00002 0.00035 -3.13085 D107 -3.10807 -0.00000 -0.00049 0.00009 -0.00039 -3.10846 D108 0.01759 0.00000 0.00010 -0.00007 0.00003 0.01762 Item Value Threshold Converged? Maximum Force 0.000636 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.036747 0.010000 NO RMS Displacement 0.007188 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885460 0.000000 3 P 2.894360 4.025509 0.000000 4 O 1.641721 1.643494 3.277022 0.000000 5 O 1.628748 3.302704 1.659663 2.548603 0.000000 6 O 4.066425 1.584292 5.339841 2.553875 4.770280 7 O 1.570293 4.110735 3.218305 2.529007 2.571918 8 O 3.122254 1.581385 4.872830 2.554290 3.677459 9 O 4.043819 5.418198 1.592761 4.761822 2.567934 10 O 3.740171 3.650910 1.575607 3.538212 2.547203 11 O 8.671913 7.028850 9.220066 7.135902 9.422980 12 O 6.918750 5.664466 6.931243 5.482838 7.421771 13 O 5.328840 3.996360 6.578183 3.859241 6.348662 14 O 1.478724 3.307807 4.142565 2.570581 2.574328 15 O 3.591484 1.492229 3.558937 2.574361 3.306650 16 O 3.081775 4.504597 1.485404 3.342846 2.556748 17 O 9.298391 7.915857 10.558438 7.906819 10.405752 18 N 10.085870 8.796322 12.235008 9.010493 11.460900 19 N 7.315953 5.884804 8.879388 5.946995 8.492862 20 N 9.437941 8.071298 11.210486 8.177082 10.718787 21 C 5.087443 2.660217 5.790623 3.459622 5.611849 22 C 6.717374 5.336917 7.894059 5.267974 7.744987 23 C 5.199947 3.491889 5.853954 3.601047 5.875429 24 C 7.486578 5.700475 8.209836 5.913766 8.265432 25 C 6.647199 4.894582 6.939476 5.068731 7.198442 26 C 8.699125 7.300426 10.230180 7.351498 9.892710 27 C 9.037218 7.697132 11.048971 7.873935 10.373040 28 C 6.800942 5.378625 8.691846 5.540835 8.063381 29 C 7.740871 6.390793 9.839356 6.611213 9.071001 30 H 2.126215 4.337784 2.656868 2.784135 2.573941 31 H 2.552779 2.176130 4.712990 2.501350 3.294061 32 H 4.537441 5.553923 2.163741 5.171384 2.935819 33 H 3.516783 2.756972 2.210513 2.978887 2.625392 34 H 9.078741 7.530136 9.865547 7.583199 9.961417 35 H 7.820108 6.543496 7.896157 6.382790 8.380137 36 H 10.946537 9.687586 13.046993 9.855068 12.330005 37 H 10.028577 8.844741 12.331647 9.066802 11.435876 38 H 5.254692 2.742705 5.427704 3.694023 5.454847 39 H 5.999871 3.443831 6.844258 4.398882 6.582705 40 H 7.042029 6.043949 8.163001 5.708690 8.108497 41 H 4.546689 3.316475 4.944330 3.045851 5.126563 42 H 7.804604 5.703282 8.619422 6.196048 8.560547 43 H 7.103235 5.064932 7.109284 5.504369 7.455260 44 H 5.777708 4.331572 7.708542 4.516649 7.020112 45 H 7.642584 6.365100 9.923732 6.651280 8.994670 6 7 8 9 10 6 O 0.000000 7 O 5.007158 0.000000 8 O 2.479557 4.567379 0.000000 9 O 6.829498 4.274695 6.042471 0.000000 10 O 4.899316 4.426004 4.672714 2.493100 0.000000 11 O 5.719673 8.698583 8.179700 10.757258 8.778680 12 O 4.825351 6.818949 7.091838 8.401748 6.555420 13 O 2.798020 5.489266 4.986072 8.170091 6.445583 14 O 4.415003 2.632814 2.783411 5.051819 4.859415 15 O 2.588888 4.779426 2.638443 4.818359 2.649348 16 O 5.532618 2.690049 5.522846 2.573823 2.668055 17 O 6.469663 9.258141 8.695948 12.143682 10.363882 18 N 7.419047 10.360456 8.759332 13.764922 12.168145 19 N 4.437469 7.475565 6.501194 10.467366 8.726680 20 N 6.598893 9.560022 8.445137 12.790491 11.087403 21 C 1.452569 5.814820 3.841807 7.310409 5.135940 22 C 4.003160 6.774335 6.276473 9.483677 7.711716 23 C 2.452470 5.509802 4.794305 7.429438 5.456569 24 C 4.339036 7.668176 6.799421 9.774709 7.755074 25 C 3.814567 6.843241 6.226772 8.466112 6.401277 26 C 5.829562 8.768695 7.898627 11.820013 10.071716 27 C 6.280101 9.283764 7.831348 12.600830 10.960864 28 C 3.975755 7.130411 5.688620 10.249235 8.585758 29 C 5.039069 8.106872 6.429817 11.367109 9.764109 30 H 5.248057 1.001641 5.062584 3.730514 3.938287 31 H 3.185519 4.002085 0.994131 5.791111 4.824390 32 H 7.017329 5.022184 6.091324 0.972438 2.489586 33 H 3.977454 4.432902 3.854041 3.357699 1.010163 34 H 6.152247 9.057058 8.566842 11.424317 9.515252 35 H 5.582815 7.668050 7.923110 9.358278 7.525079 36 H 8.282186 11.141175 9.717864 14.590774 12.986830 37 H 7.560197 10.357628 8.630280 13.822923 12.315061 38 H 2.090181 6.057310 4.057758 6.865982 4.522180 39 H 2.025047 6.774191 4.335675 8.344667 6.130138 40 H 4.854616 6.852203 7.028950 9.729941 8.127503 41 H 2.766178 4.702349 4.754414 6.514147 4.682978 42 H 4.226707 8.181153 6.660576 10.177256 8.038417 43 H 4.055674 7.454462 6.416988 8.573368 6.337748 44 H 2.997072 6.218085 4.625493 9.249796 7.613738 45 H 5.146574 8.124762 6.137000 11.398588 9.882084 11 12 13 14 15 11 O 0.000000 12 O 2.626016 0.000000 13 O 3.570522 3.058050 0.000000 14 O 9.445671 7.982144 5.945621 0.000000 15 O 7.410293 5.790906 4.871773 4.249558 0.000000 16 O 8.634659 6.250981 6.110177 4.518390 4.318252 17 O 2.682947 4.774189 4.068051 9.764729 8.721661 18 N 6.834607 8.477736 6.190392 9.865129 10.004968 19 N 3.341331 4.448567 2.349414 7.630843 6.875419 20 N 4.675920 6.501401 4.727105 9.556542 9.126895 21 C 4.567940 3.696341 2.430915 5.691656 3.044578 22 C 2.483983 2.991044 1.410564 7.304324 6.135237 23 C 3.607053 2.395438 1.440899 6.018398 3.957958 24 C 1.401556 2.414241 2.374852 8.181631 6.170548 25 C 2.396762 1.409444 2.380402 7.535373 5.096206 26 C 3.392019 5.159556 3.659948 9.004969 8.249768 27 C 5.589069 7.126854 4.860367 8.960248 8.866116 28 C 4.587935 5.370492 2.664612 6.871319 6.546073 29 C 5.606314 6.678333 4.021431 7.596520 7.622938 30 H 8.564699 6.468311 5.605183 3.437810 4.738101 31 H 8.744529 7.563068 5.372034 1.871047 3.255892 32 H 11.154087 8.845705 8.613794 5.400086 4.774497 33 H 8.153366 6.108074 5.751144 4.523126 1.643595 34 H 0.987650 3.422629 3.815748 9.761015 8.061737 35 H 2.004213 0.977621 3.554000 8.845067 6.711730 36 H 7.077454 8.909802 6.843602 10.776403 10.870206 37 H 7.644322 9.111988 6.608079 9.663028 10.117964 38 H 5.078260 3.895684 3.380679 5.973569 2.546028 39 H 4.342478 4.118337 2.745203 6.436901 3.866974 40 H 2.567068 2.967807 2.070438 7.715389 6.835197 41 H 4.320033 2.449588 2.053338 5.568513 3.662652 42 H 2.081630 3.348448 2.848862 8.361958 6.166974 43 H 2.889246 2.080307 3.297630 7.992346 4.992905 44 H 4.916486 5.180241 2.213215 5.839923 5.558273 45 H 6.592345 7.484123 4.650689 7.294276 7.668064 16 17 18 19 20 16 O 0.000000 17 O 9.923334 0.000000 18 N 11.903624 4.573703 0.000000 19 N 8.415646 2.286808 4.057314 0.000000 20 N 10.726677 2.287768 2.286691 2.386619 0.000000 21 C 5.839805 5.786242 7.520685 4.097677 6.334826 22 C 7.338702 2.684136 5.533394 1.481313 3.712214 23 C 5.514379 4.935909 7.381361 3.504544 5.867305 24 C 7.753578 2.965681 6.352326 2.544411 4.419149 25 C 6.512769 4.418292 7.660118 3.700637 5.839931 26 C 9.692723 1.238816 3.542361 1.425418 1.355311 27 C 10.681160 3.475028 1.358978 2.698572 1.325753 28 C 8.377682 3.527796 3.624019 1.360004 2.768950 29 C 9.571833 4.027352 2.417013 2.364587 2.425752 30 H 1.793604 9.375500 10.890705 7.732606 9.906221 31 H 5.319821 9.125068 9.044111 6.905043 8.810796 32 H 3.393870 12.611009 14.148983 10.893921 13.221984 33 H 3.165341 9.672874 11.330099 7.966343 10.304014 34 H 9.237065 1.769948 6.138978 2.987818 3.906751 35 H 7.170655 4.292775 8.353364 4.447389 6.245548 36 H 12.647469 4.629804 1.010526 4.597036 2.438856 37 H 12.063672 5.472725 1.008131 4.664888 3.202508 38 H 5.629592 6.643996 8.561546 5.119945 7.341571 39 H 6.929068 5.387167 6.897408 3.756237 5.781922 40 H 7.420056 2.565211 5.878778 2.085083 3.919006 41 H 4.480404 5.720866 8.225226 4.342476 6.721097 42 H 8.332452 3.216737 5.999182 2.615230 4.264690 43 H 6.853234 5.142799 8.291312 4.502712 6.533601 44 H 7.480190 4.359135 4.558834 2.073230 3.848492 45 H 9.768213 5.110477 2.704276 3.351024 3.404538 21 22 23 24 25 21 C 0.000000 22 C 3.370628 0.000000 23 C 1.525320 2.352814 0.000000 24 C 3.240638 1.550136 2.398819 0.000000 25 C 2.543402 2.396716 1.533331 1.541731 0.000000 26 C 5.376631 2.473192 4.724205 3.146586 4.567639 27 C 6.287539 4.175424 6.054042 5.038995 6.322469 28 C 4.063927 2.488185 3.857020 3.573301 4.475503 29 C 5.265401 3.735997 5.201573 4.734174 5.771033 30 H 5.845987 6.859597 5.434714 7.615610 6.643285 31 H 4.580819 6.698911 5.324372 7.385141 6.819134 32 H 7.498052 9.936519 7.788888 10.136159 8.807791 33 H 4.249897 7.026089 4.751854 7.051853 5.764732 34 H 5.142909 2.499353 4.186303 1.913446 3.201468 35 H 4.412884 3.081432 3.143017 2.333728 1.909148 36 H 8.283214 6.032400 8.039563 6.784861 8.176511 37 H 7.842708 6.133696 7.813919 7.040073 8.254782 38 H 1.093698 4.276257 2.170755 3.881476 2.869379 39 H 1.092481 3.319985 2.178231 3.010389 2.768093 40 H 4.260772 1.095731 3.002846 2.179068 2.891883 41 H 2.163143 3.109812 1.094388 3.292711 2.169443 42 H 3.139254 2.172195 2.825734 1.101985 2.186826 43 H 2.624809 3.355993 2.201418 2.202333 1.101739 44 H 3.335742 2.634447 3.298150 3.706750 4.243668 45 H 5.628590 4.617657 5.772164 5.620130 6.521475 26 27 28 29 30 26 C 0.000000 27 C 2.324077 0.000000 28 C 2.425567 2.376465 0.000000 29 C 2.790857 1.431508 1.361216 0.000000 30 H 9.006445 9.747222 7.543357 8.619616 0.000000 31 H 8.301862 8.153430 6.047344 6.737554 4.629412 32 H 12.264853 12.998583 10.635528 11.735935 4.560351 33 H 9.325460 10.139571 7.773431 8.928574 4.106882 34 H 2.672360 4.948703 4.316669 5.176486 9.000234 35 H 4.891972 7.030608 5.546683 6.778258 7.335906 36 H 3.792003 2.029013 4.401630 3.313155 11.640524 37 H 4.372806 2.065111 3.968705 2.630782 10.965247 38 H 6.343180 7.336728 5.148722 6.334594 5.958612 39 H 4.922479 5.717186 3.698197 4.775196 6.873052 40 H 2.658015 4.558220 3.183717 4.312884 6.882491 41 H 5.562852 6.898231 4.652995 6.000769 4.498130 42 H 3.182217 4.756461 3.417519 4.436478 8.200767 43 H 5.313857 6.992518 5.194812 6.434211 7.207662 44 H 3.377001 3.394918 1.082429 2.157832 6.654743 45 H 3.873835 2.209968 2.131858 1.083214 8.735334 31 32 33 34 35 31 H 0.000000 32 H 5.915576 0.000000 33 H 4.154583 3.327148 0.000000 34 H 9.087652 11.854354 8.872007 0.000000 35 H 8.406124 9.811298 7.075833 2.784278 0.000000 36 H 10.003189 14.999584 12.163803 6.288171 8.683152 37 H 8.852404 14.191808 11.471593 7.000078 9.069819 38 H 4.850500 6.957609 3.638886 5.786525 4.673081 39 H 5.146003 8.486539 5.207293 4.836716 4.651706 40 H 7.348082 10.267510 7.543613 2.433403 2.896099 41 H 5.155675 6.943744 4.111695 4.931017 3.360180 42 H 7.340504 10.454341 7.243459 2.436345 3.314287 43 H 7.115787 8.807389 5.676240 3.791943 2.494732 44 H 4.979768 9.615299 6.794597 4.843869 5.543598 45 H 6.385575 11.730587 9.030059 6.219239 7.673840 36 37 38 39 40 36 H 0.000000 37 H 1.731167 0.000000 38 H 9.314663 8.889270 0.000000 39 H 7.649217 7.249201 1.782556 0.000000 40 H 6.256811 6.519744 5.096791 4.348860 0.000000 41 H 8.886307 8.616754 2.483047 3.079863 3.480229 42 H 6.476228 6.666236 3.783517 2.549586 3.039175 43 H 8.817059 8.884843 2.586598 2.723027 3.942400 44 H 5.399322 4.755214 4.422840 3.148153 3.416634 45 H 3.700223 2.501793 6.673671 5.158480 5.235387 41 42 43 44 45 41 H 0.000000 42 H 3.867338 0.000000 43 H 2.785122 2.432747 0.000000 44 H 3.997669 3.592799 4.931423 0.000000 45 H 6.515547 5.260714 7.134999 2.518555 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.234731 -1.517105 -0.917318 2 15 0 1.661589 -0.762245 1.380787 3 15 0 4.910202 0.789957 -0.419741 4 8 0 1.994077 -0.692615 -0.227217 5 8 0 4.539588 -0.817606 -0.238444 6 8 0 0.096590 -0.534372 1.474777 7 8 0 3.199126 -1.061950 -2.419778 8 8 0 1.825482 -2.288763 1.759813 9 8 0 6.501912 0.822876 -0.467330 10 8 0 4.563443 1.417308 0.983372 11 8 0 -3.976334 3.208010 0.018575 12 8 0 -1.436794 3.572569 -0.541601 13 8 0 -1.662643 0.525076 -0.425639 14 8 0 3.153309 -2.957584 -0.593255 15 8 0 2.480227 0.241362 2.121970 16 8 0 4.271727 1.286863 -1.665478 17 8 0 -5.623555 1.309699 -0.920192 18 7 0 -6.699024 -3.059717 -0.101457 19 7 0 -3.923061 -0.111734 -0.356863 20 7 0 -6.174491 -0.879662 -0.549993 21 6 0 -0.484277 0.780264 1.685209 22 6 0 -2.979368 1.010140 -0.569300 23 6 0 -0.856902 1.428607 0.355772 24 6 0 -3.136217 2.170827 0.446143 25 6 0 -1.691709 2.701923 0.537068 26 6 0 -5.297939 0.151242 -0.625883 27 6 0 -5.755511 -2.086045 -0.194022 28 6 0 -3.502362 -1.355331 -0.001772 29 6 0 -4.388602 -2.382363 0.110888 30 1 0 3.509666 -0.112213 -2.489411 31 1 0 2.268430 -2.825711 1.050039 32 1 0 6.905698 0.792129 0.416778 33 1 0 3.751267 1.034923 1.446601 34 1 0 -4.757160 2.757163 -0.384539 35 1 0 -2.293191 4.010613 -0.716087 36 1 0 -7.621514 -2.840352 -0.450818 37 1 0 -6.433914 -4.030276 -0.037752 38 1 0 0.219577 1.406537 2.240680 39 1 0 -1.366306 0.594970 2.302627 40 1 0 -3.147271 1.383498 -1.585685 41 1 0 0.044772 1.647772 -0.224431 42 1 0 -3.456303 1.754387 1.414902 43 1 0 -1.497728 3.194681 1.503188 44 1 0 -2.439061 -1.459438 0.172023 45 1 0 -4.060691 -3.372579 0.402952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623589 0.0656782 0.0588552 479 basis functions, 948 primitive gaussians, 479 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3816.3557128821 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2594.31414940 A.U. after 9 cycles Convg = 0.7697D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000629381 RMS 0.000067166 Step number 88 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.67D+00 RLast= 2.55D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00254 0.00284 0.00338 0.00446 0.00466 Eigenvalues --- 0.00590 0.00917 0.00968 0.01033 0.01244 Eigenvalues --- 0.01580 0.02114 0.02279 0.02521 0.02541 Eigenvalues --- 0.02640 0.02823 0.02877 0.03063 0.03245 Eigenvalues --- 0.03538 0.03624 0.03688 0.03852 0.04438 Eigenvalues --- 0.04525 0.05205 0.05535 0.05650 0.05918 Eigenvalues --- 0.05941 0.06164 0.06268 0.06620 0.07193 Eigenvalues --- 0.07404 0.07806 0.08788 0.09179 0.11411 Eigenvalues --- 0.11814 0.12116 0.12290 0.13603 0.14214 Eigenvalues --- 0.14642 0.15057 0.15249 0.15510 0.15960 Eigenvalues --- 0.15982 0.16003 0.16011 0.16209 0.16357 Eigenvalues --- 0.16761 0.16989 0.17418 0.17843 0.17956 Eigenvalues --- 0.18611 0.18868 0.19156 0.20124 0.20503 Eigenvalues --- 0.21027 0.22113 0.22571 0.22671 0.23173 Eigenvalues --- 0.23436 0.24238 0.24689 0.24963 0.25526 Eigenvalues --- 0.25849 0.26444 0.26997 0.27227 0.29399 Eigenvalues --- 0.30064 0.30382 0.30941 0.33818 0.33994 Eigenvalues --- 0.34179 0.34323 0.34364 0.34533 0.34596 Eigenvalues --- 0.38276 0.39053 0.41290 0.43285 0.44613 Eigenvalues --- 0.45808 0.47894 0.48552 0.49512 0.50603 Eigenvalues --- 0.51507 0.52775 0.53327 0.53637 0.56697 Eigenvalues --- 0.59269 0.61060 0.61342 0.61351 0.63310 Eigenvalues --- 0.67586 0.71452 0.73905 0.76181 0.76957 Eigenvalues --- 0.78573 0.81210 0.84719 0.90034 0.91019 Eigenvalues --- 0.94482 0.95748 0.98236 0.99169 1.00235 Eigenvalues --- 1.01181 1.01682 1.33821 2.426671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.47321 0.24566 -1.54170 0.83113 -0.00830 Cosine: 0.958 > 0.500 Length: 1.365 GDIIS step was calculated using 5 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00247052 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10240 0.00015 0.00007 -0.00002 0.00004 3.10245 R2 3.07789 0.00003 -0.00019 -0.00001 -0.00020 3.07769 R3 2.96742 -0.00003 -0.00005 0.00002 -0.00003 2.96739 R4 2.79438 -0.00002 -0.00004 0.00000 -0.00004 2.79434 R5 3.10575 -0.00017 -0.00001 0.00005 0.00003 3.10579 R6 2.99388 0.00016 0.00019 -0.00001 0.00018 2.99405 R7 2.98838 0.00009 -0.00002 0.00003 0.00000 2.98839 R8 2.81990 -0.00009 -0.00005 -0.00003 -0.00008 2.81983 R9 3.13631 -0.00008 -0.00027 -0.00003 -0.00030 3.13600 R10 3.00988 -0.00006 0.00008 -0.00002 0.00006 3.00994 R11 2.97747 0.00000 0.00029 -0.00002 0.00027 2.97773 R12 2.80701 0.00000 -0.00007 -0.00002 -0.00008 2.80692 R13 2.74496 0.00007 -0.00013 0.00005 -0.00007 2.74489 R14 1.89283 0.00005 -0.00034 0.00002 -0.00031 1.89251 R15 1.87863 -0.00006 -0.00008 0.00002 -0.00006 1.87857 R16 1.83764 -0.00000 0.00003 -0.00002 0.00001 1.83765 R17 1.90893 -0.00010 -0.00020 -0.00000 -0.00020 1.90873 R18 2.64856 -0.00002 -0.00004 -0.00002 -0.00006 2.64850 R19 1.86639 0.00001 0.00002 -0.00000 0.00001 1.86640 R20 2.66346 -0.00003 0.00003 -0.00004 -0.00001 2.66345 R21 1.84744 0.00000 -0.00002 0.00001 -0.00001 1.84742 R22 2.66558 -0.00003 0.00002 -0.00005 -0.00003 2.66555 R23 2.72291 0.00002 -0.00002 0.00003 0.00001 2.72291 R24 2.34102 0.00000 0.00006 -0.00003 0.00003 2.34105 R25 2.56810 -0.00000 -0.00000 -0.00001 -0.00001 2.56809 R26 1.90962 -0.00000 -0.00001 -0.00000 -0.00001 1.90961 R27 1.90509 -0.00000 -0.00000 -0.00000 -0.00001 1.90508 R28 2.79928 -0.00001 0.00010 0.00002 0.00012 2.79939 R29 2.69365 -0.00004 -0.00007 -0.00001 -0.00008 2.69357 R30 2.57004 -0.00001 0.00003 -0.00001 0.00002 2.57005 R31 2.56117 0.00002 0.00000 0.00002 0.00003 2.56119 R32 2.50531 0.00001 0.00000 0.00001 0.00001 2.50532 R33 2.88244 -0.00000 -0.00001 0.00002 0.00001 2.88244 R34 2.06679 -0.00000 -0.00002 0.00002 0.00000 2.06679 R35 2.06449 -0.00000 0.00004 -0.00003 0.00001 2.06450 R36 2.92933 -0.00002 -0.00001 0.00004 0.00003 2.92936 R37 2.07063 -0.00000 0.00000 0.00001 0.00001 2.07064 R38 2.89758 0.00003 0.00002 0.00002 0.00004 2.89761 R39 2.06809 -0.00000 -0.00001 -0.00000 -0.00001 2.06809 R40 2.91345 -0.00003 -0.00006 -0.00000 -0.00006 2.91339 R41 2.08245 0.00001 0.00001 0.00000 0.00002 2.08247 R42 2.08198 0.00000 -0.00003 0.00002 -0.00001 2.08197 R43 2.70516 0.00001 -0.00003 0.00001 -0.00002 2.70514 R44 2.57232 -0.00001 -0.00000 -0.00001 -0.00001 2.57231 R45 2.04549 -0.00002 -0.00003 -0.00001 -0.00004 2.04546 R46 2.04698 -0.00000 -0.00000 0.00001 0.00000 2.04698 A1 1.78701 0.00035 -0.00006 0.00003 -0.00003 1.78698 A2 1.81264 -0.00010 0.00009 -0.00000 0.00009 1.81272 A3 1.93424 -0.00013 0.00006 -0.00007 -0.00001 1.93422 A4 1.86762 0.00000 0.00002 0.00008 0.00010 1.86772 A5 1.95102 -0.00006 0.00022 -0.00008 0.00014 1.95116 A6 2.08379 -0.00001 -0.00030 0.00004 -0.00026 2.08354 A7 1.82533 0.00004 -0.00000 -0.00011 -0.00011 1.82522 A8 1.82806 -0.00007 -0.00012 0.00001 -0.00011 1.82795 A9 1.92462 0.00006 0.00010 0.00009 0.00018 1.92481 A10 1.79979 0.00002 0.00004 0.00014 0.00017 1.79997 A11 1.99953 -0.00005 -0.00007 -0.00003 -0.00011 1.99942 A12 2.06385 -0.00000 0.00005 -0.00010 -0.00005 2.06380 A13 1.81980 -0.00004 0.00005 -0.00003 0.00002 1.81982 A14 1.81238 0.00001 -0.00032 0.00005 -0.00027 1.81211 A15 1.89616 0.00005 0.00010 0.00003 0.00013 1.89628 A16 1.81142 -0.00002 -0.00016 0.00002 -0.00014 1.81129 A17 1.97967 -0.00002 0.00008 0.00001 0.00009 1.97976 A18 2.11653 0.00002 0.00021 -0.00007 0.00014 2.11667 A19 2.14466 0.00018 -0.00025 0.00032 0.00007 2.14473 A20 2.15239 0.00063 0.00010 0.00002 0.00012 2.15251 A21 2.13387 -0.00000 0.00018 -0.00011 0.00007 2.13394 A22 1.91168 0.00006 0.00009 -0.00008 0.00001 1.91169 A23 1.97843 -0.00002 0.00009 0.00019 0.00028 1.97870 A24 1.96832 -0.00001 -0.00016 0.00006 -0.00010 1.96822 A25 2.02038 0.00005 -0.00056 -0.00014 -0.00070 2.01968 A26 1.83444 -0.00002 -0.00016 -0.00001 -0.00017 1.83427 A27 1.82858 -0.00001 0.00004 -0.00004 -0.00000 1.82858 A28 1.94077 -0.00001 0.00009 -0.00005 0.00004 1.94081 A29 2.04285 0.00000 0.00000 0.00003 0.00003 2.04289 A30 2.10772 -0.00000 -0.00002 0.00002 0.00001 2.10773 A31 2.06110 0.00000 0.00001 0.00003 0.00003 2.06114 A32 2.03497 -0.00003 0.00003 0.00003 0.00006 2.03504 A33 2.13282 0.00000 -0.00003 -0.00007 -0.00009 2.13273 A34 2.11337 0.00002 -0.00006 0.00004 -0.00002 2.11335 A35 2.09762 -0.00001 0.00000 0.00000 0.00001 2.09763 A36 1.93491 -0.00001 0.00000 -0.00000 0.00000 1.93491 A37 1.91184 0.00000 0.00003 -0.00008 -0.00004 1.91179 A38 1.82474 0.00001 0.00017 0.00004 0.00021 1.82495 A39 1.93530 -0.00000 -0.00020 0.00005 -0.00015 1.93514 A40 1.94705 0.00001 0.00004 -0.00002 0.00002 1.94707 A41 1.90675 -0.00000 -0.00003 0.00002 -0.00001 1.90674 A42 1.89615 0.00001 0.00004 -0.00002 0.00002 1.89616 A43 1.86003 0.00002 0.00002 0.00006 0.00008 1.86011 A44 1.93337 -0.00000 -0.00010 0.00001 -0.00009 1.93328 A45 1.99180 -0.00004 -0.00009 -0.00001 -0.00011 1.99169 A46 1.86865 0.00001 0.00007 -0.00005 0.00002 1.86866 A47 1.91452 0.00000 0.00006 0.00001 0.00008 1.91459 A48 1.92062 0.00001 0.00016 -0.00004 0.00012 1.92075 A49 1.85501 -0.00001 -0.00008 0.00002 -0.00006 1.85494 A50 1.87422 -0.00001 -0.00002 -0.00008 -0.00009 1.87413 A51 1.96376 0.00001 -0.00002 0.00013 0.00011 1.96387 A52 1.92402 -0.00000 -0.00001 -0.00001 -0.00002 1.92401 A53 1.92298 -0.00000 -0.00004 -0.00003 -0.00007 1.92291 A54 1.99865 -0.00001 0.00004 -0.00002 0.00002 1.99866 A55 1.90148 0.00001 -0.00006 0.00000 -0.00006 1.90142 A56 1.95383 0.00001 0.00007 -0.00000 0.00006 1.95389 A57 1.77396 -0.00000 0.00012 -0.00006 0.00006 1.77402 A58 1.89896 0.00000 -0.00005 0.00001 -0.00004 1.89892 A59 1.92888 -0.00000 -0.00011 0.00006 -0.00005 1.92883 A60 1.90077 0.00001 -0.00005 0.00004 -0.00001 1.90076 A61 1.91465 -0.00002 0.00003 -0.00007 -0.00004 1.91461 A62 1.94227 0.00000 -0.00002 0.00003 0.00001 1.94228 A63 1.78961 -0.00000 0.00002 0.00000 0.00003 1.78964 A64 1.95977 0.00000 0.00008 -0.00002 0.00005 1.95982 A65 1.95061 -0.00000 -0.00005 0.00000 -0.00005 1.95057 A66 2.06109 -0.00002 0.00001 0.00002 0.00003 2.06112 A67 2.15869 0.00003 -0.00009 0.00003 -0.00006 2.15862 A68 2.06340 -0.00001 0.00008 -0.00005 0.00003 2.06343 A69 2.03850 0.00000 0.00001 -0.00001 0.00001 2.03851 A70 2.09455 -0.00001 0.00002 -0.00001 0.00001 2.09456 A71 2.14996 0.00000 -0.00003 0.00002 -0.00002 2.14994 A72 2.10613 -0.00000 0.00003 -0.00000 0.00003 2.10616 A73 2.01944 -0.00001 0.00005 -0.00008 -0.00002 2.01941 A74 2.15760 0.00001 -0.00008 0.00008 -0.00000 2.15760 A75 2.03519 -0.00001 0.00002 -0.00002 0.00000 2.03519 A76 2.13615 0.00001 0.00004 0.00001 0.00005 2.13620 A77 2.11174 -0.00000 -0.00006 0.00001 -0.00004 2.11170 D1 -1.13803 -0.00001 0.00001 0.00062 0.00063 -1.13740 D2 -3.07989 -0.00011 -0.00002 0.00052 0.00050 -3.07939 D3 0.94494 0.00006 0.00025 0.00051 0.00077 0.94571 D4 -1.07309 0.00003 0.00015 -0.00014 0.00001 -1.07308 D5 0.82723 0.00007 0.00022 -0.00010 0.00012 0.82735 D6 3.13893 0.00000 0.00001 -0.00004 -0.00003 3.13891 D7 1.24515 0.00018 -0.00206 -0.00047 -0.00253 1.24262 D8 -0.63718 -0.00017 -0.00204 -0.00053 -0.00257 -0.63974 D9 -2.87383 -0.00008 -0.00211 -0.00053 -0.00265 -2.87648 D10 -2.62571 0.00009 -0.00036 0.00065 0.00029 -2.62542 D11 -0.73868 0.00010 -0.00036 0.00076 0.00040 -0.73828 D12 1.49949 0.00009 -0.00033 0.00071 0.00039 1.49987 D13 -1.63180 -0.00006 -0.00349 0.00059 -0.00289 -1.63469 D14 2.74366 -0.00001 -0.00337 0.00057 -0.00280 2.74086 D15 0.47718 0.00001 -0.00341 0.00061 -0.00280 0.47438 D16 0.21887 -0.00005 0.00068 -0.00135 -0.00067 0.21820 D17 2.12455 -0.00002 0.00065 -0.00141 -0.00076 2.12379 D18 -1.93201 -0.00007 0.00062 -0.00141 -0.00079 -1.93280 D19 -2.52705 0.00021 0.00181 0.00073 0.00254 -2.52451 D20 1.86393 0.00025 0.00207 0.00071 0.00278 1.86671 D21 -0.41089 0.00019 0.00197 0.00074 0.00271 -0.40818 D22 -1.42183 0.00004 -0.00082 -0.00043 -0.00125 -1.42308 D23 0.47109 0.00003 -0.00121 -0.00038 -0.00159 0.46949 D24 2.80169 0.00001 -0.00101 -0.00045 -0.00146 2.80023 D25 -0.64220 0.00002 -0.00179 -0.00092 -0.00271 -0.64492 D26 -2.54063 0.00007 -0.00168 -0.00091 -0.00259 -2.54322 D27 1.49284 0.00011 -0.00181 -0.00088 -0.00269 1.49015 D28 1.64763 -0.00000 0.00308 -0.00112 0.00196 1.64959 D29 -0.49368 0.00001 0.00330 -0.00112 0.00218 -0.49150 D30 -2.53519 0.00001 0.00323 -0.00112 0.00211 -2.53308 D31 0.75903 0.00000 0.00104 -0.00007 0.00098 0.76001 D32 2.73154 -0.00000 0.00117 -0.00015 0.00103 2.73257 D33 -1.41299 0.00001 0.00103 -0.00007 0.00096 -1.41203 D34 2.52307 -0.00001 0.00016 -0.00021 -0.00005 2.52301 D35 0.57718 -0.00001 0.00014 -0.00021 -0.00006 0.57712 D36 -1.59056 0.00001 0.00020 -0.00019 0.00002 -1.59054 D37 -2.37742 0.00004 0.00090 -0.00008 0.00082 -2.37660 D38 -0.22381 0.00001 0.00082 -0.00007 0.00075 -0.22306 D39 1.85785 0.00002 0.00085 -0.00001 0.00084 1.85869 D40 1.96828 0.00000 -0.00065 0.00018 -0.00047 1.96781 D41 -0.16256 -0.00001 -0.00067 0.00004 -0.00063 -0.16320 D42 -2.22042 0.00000 -0.00057 0.00010 -0.00047 -2.22089 D43 0.16748 -0.00000 0.00011 -0.00010 0.00001 0.16749 D44 -2.99383 -0.00000 0.00016 -0.00009 0.00007 -2.99376 D45 2.90436 0.00000 0.00008 0.00014 0.00022 2.90458 D46 -0.25695 0.00001 0.00013 0.00015 0.00028 -0.25667 D47 -3.00988 -0.00002 -0.00071 -0.00020 -0.00091 -3.01079 D48 1.20087 -0.00003 -0.00070 -0.00025 -0.00095 1.19992 D49 -0.92111 -0.00001 -0.00077 -0.00022 -0.00099 -0.92211 D50 0.06420 -0.00001 -0.00174 -0.00000 -0.00174 0.06246 D51 -2.00823 -0.00002 -0.00174 -0.00005 -0.00179 -2.01002 D52 2.15297 0.00000 -0.00180 -0.00003 -0.00183 2.15114 D53 -0.09004 -0.00000 0.00010 0.00010 0.00019 -0.08985 D54 3.04772 0.00000 0.00037 -0.00012 0.00026 3.04798 D55 3.11825 -0.00001 0.00111 -0.00009 0.00102 3.11928 D56 -0.02717 -0.00000 0.00139 -0.00030 0.00109 -0.02608 D57 -3.07559 -0.00000 0.00032 -0.00002 0.00029 -3.07530 D58 0.05965 -0.00000 0.00052 -0.00003 0.00050 0.06015 D59 -0.00449 0.00000 -0.00076 0.00018 -0.00058 -0.00507 D60 3.13075 0.00000 -0.00055 0.00018 -0.00038 3.13037 D61 -3.11058 0.00001 -0.00080 0.00003 -0.00077 -3.11135 D62 0.03508 0.00001 -0.00109 0.00025 -0.00084 0.03424 D63 3.10817 -0.00000 0.00026 -0.00008 0.00018 3.10835 D64 -0.01302 -0.00000 0.00020 -0.00009 0.00011 -0.01291 D65 0.90168 0.00000 0.00059 -0.00021 0.00038 0.90206 D66 2.96669 0.00000 0.00058 -0.00014 0.00045 2.96714 D67 -1.16236 0.00001 0.00051 -0.00009 0.00043 -1.16194 D68 3.02933 -0.00000 0.00050 -0.00028 0.00022 3.02955 D69 -1.18885 -0.00000 0.00050 -0.00021 0.00029 -1.18856 D70 0.96528 0.00000 0.00042 -0.00016 0.00027 0.96555 D71 -1.12430 -0.00001 0.00035 -0.00024 0.00011 -1.12420 D72 0.94070 -0.00001 0.00035 -0.00017 0.00018 0.94088 D73 3.09483 -0.00000 0.00027 -0.00012 0.00015 3.09499 D74 2.55596 0.00001 -0.00059 0.00002 -0.00057 2.55539 D75 0.50910 0.00001 -0.00061 0.00007 -0.00054 0.50855 D76 -1.52639 0.00001 -0.00052 0.00002 -0.00050 -1.52690 D77 -1.63439 0.00001 -0.00058 0.00003 -0.00055 -1.63495 D78 2.60193 0.00001 -0.00060 0.00007 -0.00053 2.60140 D79 0.56644 0.00001 -0.00051 0.00002 -0.00049 0.56595 D80 0.46207 -0.00001 -0.00052 -0.00003 -0.00055 0.46152 D81 -1.58479 -0.00001 -0.00053 0.00001 -0.00053 -1.58532 D82 2.66290 -0.00001 -0.00044 -0.00004 -0.00049 2.66242 D83 -1.55163 0.00002 0.00023 0.00007 0.00029 -1.55134 D84 0.47611 0.00001 0.00024 0.00001 0.00026 0.47636 D85 2.57236 0.00001 0.00024 0.00001 0.00025 2.57261 D86 2.62835 0.00001 0.00009 0.00003 0.00012 2.62847 D87 -1.62710 -0.00000 0.00011 -0.00002 0.00008 -1.62702 D88 0.46915 -0.00000 0.00010 -0.00003 0.00007 0.46923 D89 0.47364 0.00001 0.00014 -0.00003 0.00011 0.47375 D90 2.50137 -0.00001 0.00016 -0.00008 0.00008 2.50145 D91 -1.68556 -0.00001 0.00015 -0.00009 0.00007 -1.68549 D92 -0.68134 0.00002 0.00007 0.00006 0.00013 -0.68121 D93 -2.69906 0.00001 0.00011 0.00003 0.00014 -2.69892 D94 1.48154 0.00001 0.00003 0.00005 0.00008 1.48162 D95 1.43468 0.00000 0.00015 0.00000 0.00015 1.43483 D96 -0.58304 -0.00000 0.00019 -0.00002 0.00016 -0.58287 D97 -2.68563 -0.00000 0.00010 -0.00000 0.00010 -2.68552 D98 -2.83493 0.00001 0.00010 0.00002 0.00012 -2.83481 D99 1.43053 -0.00000 0.00014 -0.00001 0.00013 1.43066 D100 -0.67206 -0.00000 0.00006 0.00001 0.00007 -0.67198 D101 -3.13907 -0.00000 0.00039 -0.00005 0.00034 -3.13873 D102 0.01827 0.00000 0.00001 0.00011 0.00012 0.01839 D103 -0.01851 0.00000 0.00045 -0.00004 0.00041 -0.01810 D104 3.13883 0.00000 0.00007 0.00012 0.00019 3.13902 D105 0.02626 -0.00000 -0.00014 -0.00001 -0.00015 0.02611 D106 -3.13085 -0.00000 0.00023 -0.00016 0.00007 -3.13078 D107 -3.10846 0.00000 -0.00037 -0.00001 -0.00037 -3.10883 D108 0.01762 -0.00000 0.00000 -0.00016 -0.00016 0.01746 Item Value Threshold Converged? Maximum Force 0.000629 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.009710 0.010000 YES RMS Displacement 0.002471 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.6417 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.6287 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5703 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4787 -DE/DX = 0.0 ! ! R5 R(2,4) 1.6435 -DE/DX = -0.0002 ! ! R6 R(2,6) 1.5843 -DE/DX = 0.0002 ! ! R7 R(2,8) 1.5814 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.4922 -DE/DX = -0.0001 ! ! R9 R(3,5) 1.6597 -DE/DX = -0.0001 ! ! R10 R(3,9) 1.5928 -DE/DX = -0.0001 ! ! R11 R(3,10) 1.5756 -DE/DX = 0.0 ! ! R12 R(3,16) 1.4854 -DE/DX = 0.0 ! ! R13 R(6,21) 1.4526 -DE/DX = 0.0001 ! ! R14 R(7,30) 1.0016 -DE/DX = 0.0001 ! ! R15 R(8,31) 0.9941 -DE/DX = -0.0001 ! ! R16 R(9,32) 0.9724 -DE/DX = 0.0 ! ! R17 R(10,33) 1.0102 -DE/DX = -0.0001 ! ! R18 R(11,24) 1.4016 -DE/DX = 0.0 ! ! R19 R(11,34) 0.9877 -DE/DX = 0.0 ! ! R20 R(12,25) 1.4094 -DE/DX = 0.0 ! ! R21 R(12,35) 0.9776 -DE/DX = 0.0 ! ! R22 R(13,22) 1.4106 -DE/DX = 0.0 ! ! R23 R(13,23) 1.4409 -DE/DX = 0.0 ! ! R24 R(17,26) 1.2388 -DE/DX = 0.0 ! ! R25 R(18,27) 1.359 -DE/DX = 0.0 ! ! R26 R(18,36) 1.0105 -DE/DX = 0.0 ! ! R27 R(18,37) 1.0081 -DE/DX = 0.0 ! ! R28 R(19,22) 1.4813 -DE/DX = 0.0 ! ! R29 R(19,26) 1.4254 -DE/DX = 0.0 ! ! R30 R(19,28) 1.36 -DE/DX = 0.0 ! ! R31 R(20,26) 1.3553 -DE/DX = 0.0 ! ! R32 R(20,27) 1.3258 -DE/DX = 0.0 ! ! R33 R(21,23) 1.5253 -DE/DX = 0.0 ! ! R34 R(21,38) 1.0937 -DE/DX = 0.0 ! ! R35 R(21,39) 1.0925 -DE/DX = 0.0 ! ! R36 R(22,24) 1.5501 -DE/DX = 0.0 ! ! R37 R(22,40) 1.0957 -DE/DX = 0.0 ! ! R38 R(23,25) 1.5333 -DE/DX = 0.0 ! ! R39 R(23,41) 1.0944 -DE/DX = 0.0 ! ! R40 R(24,25) 1.5417 -DE/DX = 0.0 ! ! R41 R(24,42) 1.102 -DE/DX = 0.0 ! ! R42 R(25,43) 1.1017 -DE/DX = 0.0 ! ! R43 R(27,29) 1.4315 -DE/DX = 0.0 ! ! R44 R(28,29) 1.3612 -DE/DX = 0.0 ! ! R45 R(28,44) 1.0824 -DE/DX = 0.0 ! ! R46 R(29,45) 1.0832 -DE/DX = 0.0 ! ! A1 A(4,1,5) 102.3882 -DE/DX = 0.0004 ! ! A2 A(4,1,7) 103.8565 -DE/DX = -0.0001 ! ! A3 A(4,1,14) 110.8235 -DE/DX = -0.0001 ! ! A4 A(5,1,7) 107.0067 -DE/DX = 0.0 ! ! A5 A(5,1,14) 111.7855 -DE/DX = -0.0001 ! ! A6 A(7,1,14) 119.3926 -DE/DX = 0.0 ! ! A7 A(4,2,6) 104.5836 -DE/DX = 0.0 ! ! A8 A(4,2,8) 104.7401 -DE/DX = -0.0001 ! ! A9 A(4,2,15) 110.2728 -DE/DX = 0.0001 ! ! A10 A(6,2,8) 103.1205 -DE/DX = 0.0 ! ! A11 A(6,2,15) 114.5645 -DE/DX = -0.0001 ! ! A12 A(8,2,15) 118.2499 -DE/DX = 0.0 ! ! A13 A(5,3,9) 104.2671 -DE/DX = 0.0 ! ! A14 A(5,3,10) 103.8418 -DE/DX = 0.0 ! ! A15 A(5,3,16) 108.6419 -DE/DX = 0.0001 ! ! A16 A(9,3,10) 103.787 -DE/DX = 0.0 ! ! A17 A(9,3,16) 113.4268 -DE/DX = 0.0 ! ! A18 A(10,3,16) 121.2682 -DE/DX = 0.0 ! ! A19 A(1,4,2) 122.88 -DE/DX = 0.0002 ! ! A20 A(1,5,3) 123.323 -DE/DX = 0.0006 ! ! A21 A(2,6,21) 122.2619 -DE/DX = 0.0 ! ! A22 A(1,7,30) 109.5312 -DE/DX = 0.0001 ! ! A23 A(2,8,31) 113.3554 -DE/DX = 0.0 ! ! A24 A(3,9,32) 112.7766 -DE/DX = 0.0 ! ! A25 A(3,10,33) 115.7592 -DE/DX = 0.0 ! ! A26 A(24,11,34) 105.1055 -DE/DX = 0.0 ! ! A27 A(25,12,35) 104.7701 -DE/DX = 0.0 ! ! A28 A(22,13,23) 111.1979 -DE/DX = 0.0 ! ! A29 A(27,18,36) 117.0467 -DE/DX = 0.0 ! ! A30 A(27,18,37) 120.7637 -DE/DX = 0.0 ! ! A31 A(36,18,37) 118.0926 -DE/DX = 0.0 ! ! A32 A(22,19,26) 116.5953 -DE/DX = 0.0 ! ! A33 A(22,19,28) 122.2018 -DE/DX = 0.0 ! ! A34 A(26,19,28) 121.0874 -DE/DX = 0.0 ! ! A35 A(26,20,27) 120.185 -DE/DX = 0.0 ! ! A36 A(6,21,23) 110.8619 -DE/DX = 0.0 ! ! A37 A(6,21,38) 109.5403 -DE/DX = 0.0 ! ! A38 A(6,21,39) 104.5501 -DE/DX = 0.0 ! ! A39 A(23,21,38) 110.8843 -DE/DX = 0.0 ! ! A40 A(23,21,39) 111.5575 -DE/DX = 0.0 ! ! A41 A(38,21,39) 109.2489 -DE/DX = 0.0 ! ! A42 A(13,22,19) 108.6412 -DE/DX = 0.0 ! ! A43 A(13,22,24) 106.5721 -DE/DX = 0.0 ! ! A44 A(13,22,40) 110.7741 -DE/DX = 0.0 ! ! A45 A(19,22,24) 114.1215 -DE/DX = 0.0 ! ! A46 A(19,22,40) 107.0655 -DE/DX = 0.0 ! ! A47 A(24,22,40) 109.6938 -DE/DX = 0.0 ! ! A48 A(13,23,21) 110.0437 -DE/DX = 0.0 ! ! A49 A(13,23,25) 106.2841 -DE/DX = 0.0 ! ! A50 A(13,23,41) 107.3849 -DE/DX = 0.0 ! ! A51 A(21,23,25) 112.515 -DE/DX = 0.0 ! ! A52 A(21,23,41) 110.2383 -DE/DX = 0.0 ! ! A53 A(25,23,41) 110.1787 -DE/DX = 0.0 ! ! A54 A(11,24,22) 114.514 -DE/DX = 0.0 ! ! A55 A(11,24,25) 108.9465 -DE/DX = 0.0 ! ! A56 A(11,24,42) 111.9459 -DE/DX = 0.0 ! ! A57 A(22,24,25) 101.6402 -DE/DX = 0.0 ! ! A58 A(22,24,42) 108.8024 -DE/DX = 0.0 ! ! A59 A(25,24,42) 110.5166 -DE/DX = 0.0 ! ! A60 A(12,25,23) 108.9059 -DE/DX = 0.0 ! ! A61 A(12,25,24) 109.7012 -DE/DX = 0.0 ! ! A62 A(12,25,43) 111.2836 -DE/DX = 0.0 ! ! A63 A(23,25,24) 102.5369 -DE/DX = 0.0 ! ! A64 A(23,25,43) 112.2863 -DE/DX = 0.0 ! ! A65 A(24,25,43) 111.762 -DE/DX = 0.0 ! ! A66 A(17,26,19) 118.0918 -DE/DX = 0.0 ! ! A67 A(17,26,20) 123.6837 -DE/DX = 0.0 ! ! A68 A(19,26,20) 118.2242 -DE/DX = 0.0 ! ! A69 A(18,27,20) 116.7973 -DE/DX = 0.0 ! ! A70 A(18,27,29) 120.009 -DE/DX = 0.0 ! ! A71 A(20,27,29) 123.1834 -DE/DX = 0.0 ! ! A72 A(19,28,29) 120.6723 -DE/DX = 0.0 ! ! A73 A(19,28,44) 115.7051 -DE/DX = 0.0 ! ! A74 A(29,28,44) 123.6215 -DE/DX = 0.0 ! ! A75 A(27,29,28) 116.6076 -DE/DX = 0.0 ! ! A76 A(27,29,45) 122.3924 -DE/DX = 0.0 ! ! A77 A(28,29,45) 120.9938 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -65.2043 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) -176.465 -DE/DX = -0.0001 ! ! D3 D(14,1,4,2) 54.1412 -DE/DX = 0.0001 ! ! D4 D(4,1,5,3) -61.4836 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) 47.3969 -DE/DX = 0.0001 ! ! D6 D(14,1,5,3) 179.8475 -DE/DX = 0.0 ! ! D7 D(4,1,7,30) 71.3418 -DE/DX = 0.0002 ! ! D8 D(5,1,7,30) -36.5076 -DE/DX = -0.0002 ! ! D9 D(14,1,7,30) -164.6584 -DE/DX = -0.0001 ! ! D10 D(6,2,4,1) -150.4423 -DE/DX = 0.0001 ! ! D11 D(8,2,4,1) -42.3234 -DE/DX = 0.0001 ! ! D12 D(15,2,4,1) 85.9142 -DE/DX = 0.0001 ! ! D13 D(4,2,6,21) -93.4952 -DE/DX = -0.0001 ! ! D14 D(8,2,6,21) 157.1999 -DE/DX = 0.0 ! ! D15 D(15,2,6,21) 27.3403 -DE/DX = 0.0 ! ! D16 D(4,2,8,31) 12.5401 -DE/DX = -0.0001 ! ! D17 D(6,2,8,31) 121.7277 -DE/DX = 0.0 ! ! D18 D(15,2,8,31) -110.696 -DE/DX = -0.0001 ! ! D19 D(9,3,5,1) -144.7893 -DE/DX = 0.0002 ! ! D20 D(10,3,5,1) 106.7951 -DE/DX = 0.0002 ! ! D21 D(16,3,5,1) -23.5424 -DE/DX = 0.0002 ! ! D22 D(5,3,9,32) -81.4647 -DE/DX = 0.0 ! ! D23 D(10,3,9,32) 26.9913 -DE/DX = 0.0 ! ! D24 D(16,3,9,32) 160.5247 -DE/DX = 0.0 ! ! D25 D(5,3,10,33) -36.7955 -DE/DX = 0.0 ! ! D26 D(9,3,10,33) -145.5676 -DE/DX = 0.0001 ! ! D27 D(16,3,10,33) 85.5336 -DE/DX = 0.0001 ! ! D28 D(2,6,21,23) 94.4025 -DE/DX = 0.0 ! ! D29 D(2,6,21,38) -28.2855 -DE/DX = 0.0 ! ! D30 D(2,6,21,39) -145.2558 -DE/DX = 0.0 ! ! D31 D(34,11,24,22) 43.4892 -DE/DX = 0.0 ! ! D32 D(34,11,24,25) 156.5059 -DE/DX = 0.0 ! ! D33 D(34,11,24,42) -80.9585 -DE/DX = 0.0 ! ! D34 D(35,12,25,23) 144.561 -DE/DX = 0.0 ! ! D35 D(35,12,25,24) 33.0702 -DE/DX = 0.0 ! ! D36 D(35,12,25,43) -91.1323 -DE/DX = 0.0 ! ! D37 D(23,13,22,19) -136.2163 -DE/DX = 0.0 ! ! D38 D(23,13,22,24) -12.8235 -DE/DX = 0.0 ! ! D39 D(23,13,22,40) 106.4471 -DE/DX = 0.0 ! ! D40 D(22,13,23,21) 112.774 -DE/DX = 0.0 ! ! D41 D(22,13,23,25) -9.3142 -DE/DX = 0.0 ! ! D42 D(22,13,23,41) -127.2206 -DE/DX = 0.0 ! ! D43 D(36,18,27,20) 9.5958 -DE/DX = 0.0 ! ! D44 D(36,18,27,29) -171.534 -DE/DX = 0.0 ! ! D45 D(37,18,27,20) 166.4077 -DE/DX = 0.0 ! ! D46 D(37,18,27,29) -14.722 -DE/DX = 0.0 ! ! D47 D(26,19,22,13) -172.4536 -DE/DX = 0.0 ! ! D48 D(26,19,22,24) 68.8048 -DE/DX = 0.0 ! ! D49 D(26,19,22,40) -52.776 -DE/DX = 0.0 ! ! D50 D(28,19,22,13) 3.6784 -DE/DX = 0.0 ! ! D51 D(28,19,22,24) -115.0633 -DE/DX = 0.0 ! ! D52 D(28,19,22,40) 123.356 -DE/DX = 0.0 ! ! D53 D(22,19,26,17) -5.1591 -DE/DX = 0.0 ! ! D54 D(22,19,26,20) 174.6213 -DE/DX = 0.0 ! ! D55 D(28,19,26,17) 178.6628 -DE/DX = 0.0 ! ! D56 D(28,19,26,20) -1.5568 -DE/DX = 0.0 ! ! D57 D(22,19,28,29) -176.2182 -DE/DX = 0.0 ! ! D58 D(22,19,28,44) 3.4179 -DE/DX = 0.0 ! ! D59 D(26,19,28,29) -0.2573 -DE/DX = 0.0 ! ! D60 D(26,19,28,44) 179.3788 -DE/DX = 0.0 ! ! D61 D(27,20,26,17) -178.2231 -DE/DX = 0.0 ! ! D62 D(27,20,26,19) 2.0098 -DE/DX = 0.0 ! ! D63 D(26,20,27,18) 178.0851 -DE/DX = 0.0 ! ! D64 D(26,20,27,29) -0.746 -DE/DX = 0.0 ! ! D65 D(6,21,23,13) 51.6626 -DE/DX = 0.0 ! ! D66 D(6,21,23,25) 169.9788 -DE/DX = 0.0 ! ! D67 D(6,21,23,41) -66.5985 -DE/DX = 0.0 ! ! D68 D(38,21,23,13) 173.5677 -DE/DX = 0.0 ! ! D69 D(38,21,23,25) -68.1161 -DE/DX = 0.0 ! ! D70 D(38,21,23,41) 55.3066 -DE/DX = 0.0 ! ! D71 D(39,21,23,13) -64.4179 -DE/DX = 0.0 ! ! D72 D(39,21,23,25) 53.8983 -DE/DX = 0.0 ! ! D73 D(39,21,23,41) 177.3209 -DE/DX = 0.0 ! ! D74 D(13,22,24,11) 146.4456 -DE/DX = 0.0 ! ! D75 D(13,22,24,25) 29.1691 -DE/DX = 0.0 ! ! D76 D(13,22,24,42) -87.4559 -DE/DX = 0.0 ! ! D77 D(19,22,24,11) -93.6438 -DE/DX = 0.0 ! ! D78 D(19,22,24,25) 149.0797 -DE/DX = 0.0 ! ! D79 D(19,22,24,42) 32.4547 -DE/DX = 0.0 ! ! D80 D(40,22,24,11) 26.4747 -DE/DX = 0.0 ! ! D81 D(40,22,24,25) -90.8018 -DE/DX = 0.0 ! ! D82 D(40,22,24,42) 152.5732 -DE/DX = 0.0 ! ! D83 D(13,23,25,12) -88.9019 -DE/DX = 0.0 ! ! D84 D(13,23,25,24) 27.2788 -DE/DX = 0.0 ! ! D85 D(13,23,25,43) 147.3854 -DE/DX = 0.0 ! ! D86 D(21,23,25,12) 150.5933 -DE/DX = 0.0 ! ! D87 D(21,23,25,24) -93.226 -DE/DX = 0.0 ! ! D88 D(21,23,25,43) 26.8805 -DE/DX = 0.0 ! ! D89 D(41,23,25,12) 27.1374 -DE/DX = 0.0 ! ! D90 D(41,23,25,24) 143.3182 -DE/DX = 0.0 ! ! D91 D(41,23,25,43) -96.5753 -DE/DX = 0.0 ! ! D92 D(11,24,25,12) -39.0377 -DE/DX = 0.0 ! ! D93 D(11,24,25,23) -154.6446 -DE/DX = 0.0 ! ! D94 D(11,24,25,43) 84.8858 -DE/DX = 0.0 ! ! D95 D(22,24,25,12) 82.2013 -DE/DX = 0.0 ! ! D96 D(22,24,25,23) -33.4055 -DE/DX = 0.0 ! ! D97 D(22,24,25,43) -153.8752 -DE/DX = 0.0 ! ! D98 D(42,24,25,12) -162.4296 -DE/DX = 0.0 ! ! D99 D(42,24,25,23) 81.9635 -DE/DX = 0.0 ! ! D100 D(42,24,25,43) -38.5061 -DE/DX = 0.0 ! ! D101 D(18,27,29,28) -179.8555 -DE/DX = 0.0 ! ! D102 D(18,27,29,45) 1.0468 -DE/DX = 0.0 ! ! D103 D(20,27,29,28) -1.0604 -DE/DX = 0.0 ! ! D104 D(20,27,29,45) 179.8419 -DE/DX = 0.0 ! ! D105 D(19,28,29,27) 1.5046 -DE/DX = 0.0 ! ! D106 D(19,28,29,45) -179.3843 -DE/DX = 0.0 ! ! D107 D(44,28,29,27) -178.1017 -DE/DX = 0.0 ! ! D108 D(44,28,29,45) 1.0095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885460 0.000000 3 P 2.894360 4.025509 0.000000 4 O 1.641721 1.643494 3.277022 0.000000 5 O 1.628748 3.302704 1.659663 2.548603 0.000000 6 O 4.066425 1.584292 5.339841 2.553875 4.770280 7 O 1.570293 4.110735 3.218305 2.529007 2.571918 8 O 3.122254 1.581385 4.872830 2.554290 3.677459 9 O 4.043819 5.418198 1.592761 4.761822 2.567934 10 O 3.740171 3.650910 1.575607 3.538212 2.547203 11 O 8.671913 7.028850 9.220066 7.135902 9.422980 12 O 6.918750 5.664466 6.931243 5.482838 7.421771 13 O 5.328840 3.996360 6.578183 3.859241 6.348662 14 O 1.478724 3.307807 4.142565 2.570581 2.574328 15 O 3.591484 1.492229 3.558937 2.574361 3.306650 16 O 3.081775 4.504597 1.485404 3.342846 2.556748 17 O 9.298391 7.915857 10.558438 7.906819 10.405752 18 N 10.085870 8.796322 12.235008 9.010493 11.460900 19 N 7.315953 5.884804 8.879388 5.946995 8.492862 20 N 9.437941 8.071298 11.210486 8.177082 10.718787 21 C 5.087443 2.660217 5.790623 3.459622 5.611849 22 C 6.717374 5.336917 7.894059 5.267974 7.744987 23 C 5.199947 3.491889 5.853954 3.601047 5.875429 24 C 7.486578 5.700475 8.209836 5.913766 8.265432 25 C 6.647199 4.894582 6.939476 5.068731 7.198442 26 C 8.699125 7.300426 10.230180 7.351498 9.892710 27 C 9.037218 7.697132 11.048971 7.873935 10.373040 28 C 6.800942 5.378625 8.691846 5.540835 8.063381 29 C 7.740871 6.390793 9.839356 6.611213 9.071001 30 H 2.126215 4.337784 2.656868 2.784135 2.573941 31 H 2.552779 2.176130 4.712990 2.501350 3.294061 32 H 4.537441 5.553923 2.163741 5.171384 2.935819 33 H 3.516783 2.756972 2.210513 2.978887 2.625392 34 H 9.078741 7.530136 9.865547 7.583199 9.961417 35 H 7.820108 6.543496 7.896157 6.382790 8.380137 36 H 10.946537 9.687586 13.046993 9.855068 12.330005 37 H 10.028577 8.844741 12.331647 9.066802 11.435876 38 H 5.254692 2.742705 5.427704 3.694023 5.454847 39 H 5.999871 3.443831 6.844258 4.398882 6.582705 40 H 7.042029 6.043949 8.163001 5.708690 8.108497 41 H 4.546689 3.316475 4.944330 3.045851 5.126563 42 H 7.804604 5.703282 8.619422 6.196048 8.560547 43 H 7.103235 5.064932 7.109284 5.504369 7.455260 44 H 5.777708 4.331572 7.708542 4.516649 7.020112 45 H 7.642584 6.365100 9.923732 6.651280 8.994670 6 7 8 9 10 6 O 0.000000 7 O 5.007158 0.000000 8 O 2.479557 4.567379 0.000000 9 O 6.829498 4.274695 6.042471 0.000000 10 O 4.899316 4.426004 4.672714 2.493100 0.000000 11 O 5.719673 8.698583 8.179700 10.757258 8.778680 12 O 4.825351 6.818949 7.091838 8.401748 6.555420 13 O 2.798020 5.489266 4.986072 8.170091 6.445583 14 O 4.415003 2.632814 2.783411 5.051819 4.859415 15 O 2.588888 4.779426 2.638443 4.818359 2.649348 16 O 5.532618 2.690049 5.522846 2.573823 2.668055 17 O 6.469663 9.258141 8.695948 12.143682 10.363882 18 N 7.419047 10.360456 8.759332 13.764922 12.168145 19 N 4.437469 7.475565 6.501194 10.467366 8.726680 20 N 6.598893 9.560022 8.445137 12.790491 11.087403 21 C 1.452569 5.814820 3.841807 7.310409 5.135940 22 C 4.003160 6.774335 6.276473 9.483677 7.711716 23 C 2.452470 5.509802 4.794305 7.429438 5.456569 24 C 4.339036 7.668176 6.799421 9.774709 7.755074 25 C 3.814567 6.843241 6.226772 8.466112 6.401277 26 C 5.829562 8.768695 7.898627 11.820013 10.071716 27 C 6.280101 9.283764 7.831348 12.600830 10.960864 28 C 3.975755 7.130411 5.688620 10.249235 8.585758 29 C 5.039069 8.106872 6.429817 11.367109 9.764109 30 H 5.248057 1.001641 5.062584 3.730514 3.938287 31 H 3.185519 4.002085 0.994131 5.791111 4.824390 32 H 7.017329 5.022184 6.091324 0.972438 2.489586 33 H 3.977454 4.432902 3.854041 3.357699 1.010163 34 H 6.152247 9.057058 8.566842 11.424317 9.515252 35 H 5.582815 7.668050 7.923110 9.358278 7.525079 36 H 8.282186 11.141175 9.717864 14.590774 12.986830 37 H 7.560197 10.357628 8.630280 13.822923 12.315061 38 H 2.090181 6.057310 4.057758 6.865982 4.522180 39 H 2.025047 6.774191 4.335675 8.344667 6.130138 40 H 4.854616 6.852203 7.028950 9.729941 8.127503 41 H 2.766178 4.702349 4.754414 6.514147 4.682978 42 H 4.226707 8.181153 6.660576 10.177256 8.038417 43 H 4.055674 7.454462 6.416988 8.573368 6.337748 44 H 2.997072 6.218085 4.625493 9.249796 7.613738 45 H 5.146574 8.124762 6.137000 11.398588 9.882084 11 12 13 14 15 11 O 0.000000 12 O 2.626016 0.000000 13 O 3.570522 3.058050 0.000000 14 O 9.445671 7.982144 5.945621 0.000000 15 O 7.410293 5.790906 4.871773 4.249558 0.000000 16 O 8.634659 6.250981 6.110177 4.518390 4.318252 17 O 2.682947 4.774189 4.068051 9.764729 8.721661 18 N 6.834607 8.477736 6.190392 9.865129 10.004968 19 N 3.341331 4.448567 2.349414 7.630843 6.875419 20 N 4.675920 6.501401 4.727105 9.556542 9.126895 21 C 4.567940 3.696341 2.430915 5.691656 3.044578 22 C 2.483983 2.991044 1.410564 7.304324 6.135237 23 C 3.607053 2.395438 1.440899 6.018398 3.957958 24 C 1.401556 2.414241 2.374852 8.181631 6.170548 25 C 2.396762 1.409444 2.380402 7.535373 5.096206 26 C 3.392019 5.159556 3.659948 9.004969 8.249768 27 C 5.589069 7.126854 4.860367 8.960248 8.866116 28 C 4.587935 5.370492 2.664612 6.871319 6.546073 29 C 5.606314 6.678333 4.021431 7.596520 7.622938 30 H 8.564699 6.468311 5.605183 3.437810 4.738101 31 H 8.744529 7.563068 5.372034 1.871047 3.255892 32 H 11.154087 8.845705 8.613794 5.400086 4.774497 33 H 8.153366 6.108074 5.751144 4.523126 1.643595 34 H 0.987650 3.422629 3.815748 9.761015 8.061737 35 H 2.004213 0.977621 3.554000 8.845067 6.711730 36 H 7.077454 8.909802 6.843602 10.776403 10.870206 37 H 7.644322 9.111988 6.608079 9.663028 10.117964 38 H 5.078260 3.895684 3.380679 5.973569 2.546028 39 H 4.342478 4.118337 2.745203 6.436901 3.866974 40 H 2.567068 2.967807 2.070438 7.715389 6.835197 41 H 4.320033 2.449588 2.053338 5.568513 3.662652 42 H 2.081630 3.348448 2.848862 8.361958 6.166974 43 H 2.889246 2.080307 3.297630 7.992346 4.992905 44 H 4.916486 5.180241 2.213215 5.839923 5.558273 45 H 6.592345 7.484123 4.650689 7.294276 7.668064 16 17 18 19 20 16 O 0.000000 17 O 9.923334 0.000000 18 N 11.903624 4.573703 0.000000 19 N 8.415646 2.286808 4.057314 0.000000 20 N 10.726677 2.287768 2.286691 2.386619 0.000000 21 C 5.839805 5.786242 7.520685 4.097677 6.334826 22 C 7.338702 2.684136 5.533394 1.481313 3.712214 23 C 5.514379 4.935909 7.381361 3.504544 5.867305 24 C 7.753578 2.965681 6.352326 2.544411 4.419149 25 C 6.512769 4.418292 7.660118 3.700637 5.839931 26 C 9.692723 1.238816 3.542361 1.425418 1.355311 27 C 10.681160 3.475028 1.358978 2.698572 1.325753 28 C 8.377682 3.527796 3.624019 1.360004 2.768950 29 C 9.571833 4.027352 2.417013 2.364587 2.425752 30 H 1.793604 9.375500 10.890705 7.732606 9.906221 31 H 5.319821 9.125068 9.044111 6.905043 8.810796 32 H 3.393870 12.611009 14.148983 10.893921 13.221984 33 H 3.165341 9.672874 11.330099 7.966343 10.304014 34 H 9.237065 1.769948 6.138978 2.987818 3.906751 35 H 7.170655 4.292775 8.353364 4.447389 6.245548 36 H 12.647469 4.629804 1.010526 4.597036 2.438856 37 H 12.063672 5.472725 1.008131 4.664888 3.202508 38 H 5.629592 6.643996 8.561546 5.119945 7.341571 39 H 6.929068 5.387167 6.897408 3.756237 5.781922 40 H 7.420056 2.565211 5.878778 2.085083 3.919006 41 H 4.480404 5.720866 8.225226 4.342476 6.721097 42 H 8.332452 3.216737 5.999182 2.615230 4.264690 43 H 6.853234 5.142799 8.291312 4.502712 6.533601 44 H 7.480190 4.359135 4.558834 2.073230 3.848492 45 H 9.768213 5.110477 2.704276 3.351024 3.404538 21 22 23 24 25 21 C 0.000000 22 C 3.370628 0.000000 23 C 1.525320 2.352814 0.000000 24 C 3.240638 1.550136 2.398819 0.000000 25 C 2.543402 2.396716 1.533331 1.541731 0.000000 26 C 5.376631 2.473192 4.724205 3.146586 4.567639 27 C 6.287539 4.175424 6.054042 5.038995 6.322469 28 C 4.063927 2.488185 3.857020 3.573301 4.475503 29 C 5.265401 3.735997 5.201573 4.734174 5.771033 30 H 5.845987 6.859597 5.434714 7.615610 6.643285 31 H 4.580819 6.698911 5.324372 7.385141 6.819134 32 H 7.498052 9.936519 7.788888 10.136159 8.807791 33 H 4.249897 7.026089 4.751854 7.051853 5.764732 34 H 5.142909 2.499353 4.186303 1.913446 3.201468 35 H 4.412884 3.081432 3.143017 2.333728 1.909148 36 H 8.283214 6.032400 8.039563 6.784861 8.176511 37 H 7.842708 6.133696 7.813919 7.040073 8.254782 38 H 1.093698 4.276257 2.170755 3.881476 2.869379 39 H 1.092481 3.319985 2.178231 3.010389 2.768093 40 H 4.260772 1.095731 3.002846 2.179068 2.891883 41 H 2.163143 3.109812 1.094388 3.292711 2.169443 42 H 3.139254 2.172195 2.825734 1.101985 2.186826 43 H 2.624809 3.355993 2.201418 2.202333 1.101739 44 H 3.335742 2.634447 3.298150 3.706750 4.243668 45 H 5.628590 4.617657 5.772164 5.620130 6.521475 26 27 28 29 30 26 C 0.000000 27 C 2.324077 0.000000 28 C 2.425567 2.376465 0.000000 29 C 2.790857 1.431508 1.361216 0.000000 30 H 9.006445 9.747222 7.543357 8.619616 0.000000 31 H 8.301862 8.153430 6.047344 6.737554 4.629412 32 H 12.264853 12.998583 10.635528 11.735935 4.560351 33 H 9.325460 10.139571 7.773431 8.928574 4.106882 34 H 2.672360 4.948703 4.316669 5.176486 9.000234 35 H 4.891972 7.030608 5.546683 6.778258 7.335906 36 H 3.792003 2.029013 4.401630 3.313155 11.640524 37 H 4.372806 2.065111 3.968705 2.630782 10.965247 38 H 6.343180 7.336728 5.148722 6.334594 5.958612 39 H 4.922479 5.717186 3.698197 4.775196 6.873052 40 H 2.658015 4.558220 3.183717 4.312884 6.882491 41 H 5.562852 6.898231 4.652995 6.000769 4.498130 42 H 3.182217 4.756461 3.417519 4.436478 8.200767 43 H 5.313857 6.992518 5.194812 6.434211 7.207662 44 H 3.377001 3.394918 1.082429 2.157832 6.654743 45 H 3.873835 2.209968 2.131858 1.083214 8.735334 31 32 33 34 35 31 H 0.000000 32 H 5.915576 0.000000 33 H 4.154583 3.327148 0.000000 34 H 9.087652 11.854354 8.872007 0.000000 35 H 8.406124 9.811298 7.075833 2.784278 0.000000 36 H 10.003189 14.999584 12.163803 6.288171 8.683152 37 H 8.852404 14.191808 11.471593 7.000078 9.069819 38 H 4.850500 6.957609 3.638886 5.786525 4.673081 39 H 5.146003 8.486539 5.207293 4.836716 4.651706 40 H 7.348082 10.267510 7.543613 2.433403 2.896099 41 H 5.155675 6.943744 4.111695 4.931017 3.360180 42 H 7.340504 10.454341 7.243459 2.436345 3.314287 43 H 7.115787 8.807389 5.676240 3.791943 2.494732 44 H 4.979768 9.615299 6.794597 4.843869 5.543598 45 H 6.385575 11.730587 9.030059 6.219239 7.673840 36 37 38 39 40 36 H 0.000000 37 H 1.731167 0.000000 38 H 9.314663 8.889270 0.000000 39 H 7.649217 7.249201 1.782556 0.000000 40 H 6.256811 6.519744 5.096791 4.348860 0.000000 41 H 8.886307 8.616754 2.483047 3.079863 3.480229 42 H 6.476228 6.666236 3.783517 2.549586 3.039175 43 H 8.817059 8.884843 2.586598 2.723027 3.942400 44 H 5.399322 4.755214 4.422840 3.148153 3.416634 45 H 3.700223 2.501793 6.673671 5.158480 5.235387 41 42 43 44 45 41 H 0.000000 42 H 3.867338 0.000000 43 H 2.785122 2.432747 0.000000 44 H 3.997669 3.592799 4.931423 0.000000 45 H 6.515547 5.260714 7.134999 2.518555 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.234731 -1.517105 -0.917318 2 15 0 1.661589 -0.762245 1.380787 3 15 0 4.910202 0.789957 -0.419741 4 8 0 1.994077 -0.692615 -0.227217 5 8 0 4.539588 -0.817606 -0.238444 6 8 0 0.096590 -0.534372 1.474777 7 8 0 3.199126 -1.061950 -2.419778 8 8 0 1.825482 -2.288763 1.759813 9 8 0 6.501912 0.822876 -0.467330 10 8 0 4.563443 1.417308 0.983372 11 8 0 -3.976334 3.208010 0.018575 12 8 0 -1.436794 3.572569 -0.541601 13 8 0 -1.662643 0.525076 -0.425639 14 8 0 3.153309 -2.957584 -0.593255 15 8 0 2.480227 0.241362 2.121970 16 8 0 4.271727 1.286863 -1.665478 17 8 0 -5.623555 1.309699 -0.920192 18 7 0 -6.699024 -3.059717 -0.101457 19 7 0 -3.923061 -0.111734 -0.356863 20 7 0 -6.174491 -0.879662 -0.549993 21 6 0 -0.484277 0.780264 1.685209 22 6 0 -2.979368 1.010140 -0.569300 23 6 0 -0.856902 1.428607 0.355772 24 6 0 -3.136217 2.170827 0.446143 25 6 0 -1.691709 2.701923 0.537068 26 6 0 -5.297939 0.151242 -0.625883 27 6 0 -5.755511 -2.086045 -0.194022 28 6 0 -3.502362 -1.355331 -0.001772 29 6 0 -4.388602 -2.382363 0.110888 30 1 0 3.509666 -0.112213 -2.489411 31 1 0 2.268430 -2.825711 1.050039 32 1 0 6.905698 0.792129 0.416778 33 1 0 3.751267 1.034923 1.446601 34 1 0 -4.757160 2.757163 -0.384539 35 1 0 -2.293191 4.010613 -0.716087 36 1 0 -7.621514 -2.840352 -0.450818 37 1 0 -6.433914 -4.030276 -0.037752 38 1 0 0.219577 1.406537 2.240680 39 1 0 -1.366306 0.594970 2.302627 40 1 0 -3.147271 1.383498 -1.585685 41 1 0 0.044772 1.647772 -0.224431 42 1 0 -3.456303 1.754387 1.414902 43 1 0 -1.497728 3.194681 1.503188 44 1 0 -2.439061 -1.459438 0.172023 45 1 0 -4.060691 -3.372579 0.402952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623589 0.0656782 0.0588552 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.29962 -77.29791 -77.29119 -19.23369 -19.23187 Alpha occ. eigenvalues -- -19.22554 -19.22515 -19.21824 -19.21519 -19.20680 Alpha occ. eigenvalues -- -19.18574 -19.16545 -19.16322 -19.15566 -19.15176 Alpha occ. eigenvalues -- -19.15031 -19.12126 -14.40864 -14.37657 -14.32445 Alpha occ. eigenvalues -- -10.32019 -10.29751 -10.29481 -10.28337 -10.26845 Alpha occ. eigenvalues -- -10.26415 -10.25863 -10.25834 -10.21038 -6.74393 Alpha occ. eigenvalues -- -6.74165 -6.73537 -4.90848 -4.90797 -4.90676 Alpha occ. eigenvalues -- -4.90535 -4.90500 -4.90342 -4.90036 -4.89894 Alpha occ. eigenvalues -- -4.89687 -1.15965 -1.13490 -1.11305 -1.09153 Alpha occ. eigenvalues -- -1.07650 -1.06965 -1.06453 -1.05899 -1.05464 Alpha occ. eigenvalues -- -1.04320 -1.01899 -1.01457 -1.01157 -1.00199 Alpha occ. eigenvalues -- -0.98385 -0.96132 -0.88926 -0.81496 -0.80228 Alpha occ. eigenvalues -- -0.76644 -0.73107 -0.70331 -0.68262 -0.67095 Alpha occ. eigenvalues -- -0.66104 -0.64255 -0.62547 -0.61195 -0.60687 Alpha occ. eigenvalues -- -0.60179 -0.59413 -0.57930 -0.56255 -0.56148 Alpha occ. eigenvalues -- -0.54988 -0.53698 -0.52664 -0.52054 -0.51648 Alpha occ. eigenvalues -- -0.51274 -0.49958 -0.49827 -0.48688 -0.48139 Alpha occ. eigenvalues -- -0.47555 -0.47276 -0.46540 -0.46078 -0.45736 Alpha occ. eigenvalues -- -0.45048 -0.44305 -0.44226 -0.42877 -0.42372 Alpha occ. eigenvalues -- -0.42269 -0.41610 -0.41372 -0.41030 -0.40311 Alpha occ. eigenvalues -- -0.39967 -0.39338 -0.38996 -0.38853 -0.38474 Alpha occ. eigenvalues -- -0.38236 -0.37511 -0.36959 -0.36514 -0.35253 Alpha occ. eigenvalues -- -0.35168 -0.34787 -0.34216 -0.34008 -0.33651 Alpha occ. eigenvalues -- -0.33464 -0.32772 -0.29879 -0.28530 -0.28186 Alpha occ. eigenvalues -- -0.27983 -0.27263 -0.26066 -0.24157 Alpha virt. eigenvalues -- -0.04161 -0.00459 0.00239 0.02657 0.04339 Alpha virt. eigenvalues -- 0.05143 0.05517 0.06138 0.06250 0.07548 Alpha virt. eigenvalues -- 0.07708 0.08318 0.08782 0.09543 0.10046 Alpha virt. eigenvalues -- 0.10652 0.10977 0.11406 0.12440 0.12526 Alpha virt. eigenvalues -- 0.12995 0.13233 0.13593 0.14420 0.15533 Alpha virt. eigenvalues -- 0.15595 0.16109 0.16714 0.17343 0.17834 Alpha virt. eigenvalues -- 0.18719 0.19869 0.20343 0.20728 0.21505 Alpha virt. eigenvalues -- 0.21871 0.23053 0.23397 0.23699 0.25075 Alpha virt. eigenvalues -- 0.25674 0.26374 0.27256 0.28723 0.29509 Alpha virt. eigenvalues -- 0.29892 0.30138 0.31095 0.32449 0.33835 Alpha virt. eigenvalues -- 0.34332 0.35173 0.37029 0.37527 0.37932 Alpha virt. eigenvalues -- 0.39820 0.40177 0.40421 0.41713 0.45008 Alpha virt. eigenvalues -- 0.47522 0.48149 0.49010 0.50158 0.51095 Alpha virt. eigenvalues -- 0.51851 0.52709 0.53916 0.54605 0.55291 Alpha virt. eigenvalues -- 0.56001 0.56730 0.57034 0.57848 0.58303 Alpha virt. eigenvalues -- 0.59049 0.59311 0.60080 0.60878 0.61316 Alpha virt. eigenvalues -- 0.62593 0.63022 0.63488 0.64199 0.64933 Alpha virt. eigenvalues -- 0.66413 0.66886 0.67023 0.68026 0.70253 Alpha virt. eigenvalues -- 0.71619 0.72382 0.72620 0.73512 0.74535 Alpha virt. eigenvalues -- 0.74660 0.76067 0.77511 0.77796 0.79381 Alpha virt. eigenvalues -- 0.79860 0.80208 0.81656 0.82097 0.82595 Alpha virt. eigenvalues -- 0.83475 0.84592 0.84863 0.85341 0.85772 Alpha virt. eigenvalues -- 0.86560 0.87066 0.87305 0.87787 0.88287 Alpha virt. eigenvalues -- 0.88584 0.89312 0.89677 0.90771 0.91687 Alpha virt. eigenvalues -- 0.91935 0.93836 0.94025 0.94479 0.95294 Alpha virt. eigenvalues -- 0.95496 0.96166 0.96364 0.96894 0.96980 Alpha virt. eigenvalues -- 0.97850 0.98218 0.99048 0.99364 1.00317 Alpha virt. eigenvalues -- 1.00997 1.01349 1.01902 1.02124 1.02504 Alpha virt. eigenvalues -- 1.05333 1.05705 1.06788 1.06926 1.07062 Alpha virt. eigenvalues -- 1.07888 1.09181 1.10135 1.10716 1.10896 Alpha virt. eigenvalues -- 1.12245 1.12666 1.13374 1.13687 1.15005 Alpha virt. eigenvalues -- 1.15336 1.16334 1.17306 1.19226 1.19773 Alpha virt. eigenvalues -- 1.20521 1.20730 1.22567 1.22921 1.23122 Alpha virt. eigenvalues -- 1.24531 1.25909 1.27850 1.27951 1.30625 Alpha virt. eigenvalues -- 1.30997 1.31384 1.31852 1.32547 1.32923 Alpha virt. eigenvalues -- 1.33444 1.33848 1.35736 1.36893 1.38973 Alpha virt. eigenvalues -- 1.40430 1.40631 1.42290 1.43941 1.44066 Alpha virt. eigenvalues -- 1.45863 1.46210 1.46758 1.48472 1.50471 Alpha virt. eigenvalues -- 1.51564 1.52651 1.53570 1.54049 1.57150 Alpha virt. eigenvalues -- 1.58135 1.58641 1.59088 1.61222 1.62005 Alpha virt. eigenvalues -- 1.63409 1.64136 1.66818 1.67400 1.67955 Alpha virt. eigenvalues -- 1.68726 1.69354 1.69788 1.69817 1.70924 Alpha virt. eigenvalues -- 1.71510 1.71744 1.72070 1.72345 1.73380 Alpha virt. eigenvalues -- 1.73533 1.74157 1.74607 1.75339 1.76786 Alpha virt. eigenvalues -- 1.77361 1.77573 1.78021 1.78619 1.78889 Alpha virt. eigenvalues -- 1.79133 1.80342 1.80570 1.82685 1.84476 Alpha virt. eigenvalues -- 1.85103 1.85680 1.86579 1.87374 1.88018 Alpha virt. eigenvalues -- 1.89144 1.89434 1.91231 1.91318 1.91926 Alpha virt. eigenvalues -- 1.91978 1.93235 1.94126 1.95241 1.96643 Alpha virt. eigenvalues -- 1.97046 1.98728 1.99212 1.99714 2.00356 Alpha virt. eigenvalues -- 2.02101 2.02994 2.04098 2.05564 2.06490 Alpha virt. eigenvalues -- 2.08445 2.09964 2.10917 2.12401 2.13105 Alpha virt. eigenvalues -- 2.14266 2.15863 2.16557 2.16715 2.17069 Alpha virt. eigenvalues -- 2.18313 2.19019 2.20390 2.21579 2.24389 Alpha virt. eigenvalues -- 2.25640 2.25791 2.27746 2.29280 2.32865 Alpha virt. eigenvalues -- 2.33599 2.34782 2.36788 2.37664 2.38563 Alpha virt. eigenvalues -- 2.39656 2.39871 2.41053 2.41317 2.43045 Alpha virt. eigenvalues -- 2.43478 2.45725 2.45996 2.47393 2.48460 Alpha virt. eigenvalues -- 2.51114 2.52655 2.53839 2.54873 2.55449 Alpha virt. eigenvalues -- 2.59056 2.60263 2.60937 2.61994 2.63417 Alpha virt. eigenvalues -- 2.64275 2.65045 2.66918 2.68678 2.69929 Alpha virt. eigenvalues -- 2.70692 2.71552 2.71923 2.73630 2.74259 Alpha virt. eigenvalues -- 2.74604 2.79976 2.80360 2.82531 2.83497 Alpha virt. eigenvalues -- 2.84336 2.86382 2.87547 2.89840 2.95545 Alpha virt. eigenvalues -- 2.97054 3.01357 3.04002 3.05424 3.26785 Alpha virt. eigenvalues -- 3.42515 3.43125 3.47405 3.47947 3.65133 Alpha virt. eigenvalues -- 3.70616 3.76438 3.80600 3.80999 3.82380 Alpha virt. eigenvalues -- 3.83517 3.90282 3.91960 3.95314 3.99140 Alpha virt. eigenvalues -- 4.01642 4.05082 4.06407 4.11545 4.12165 Alpha virt. eigenvalues -- 4.15212 4.25764 4.30830 4.38746 4.41101 Alpha virt. eigenvalues -- 4.45250 4.57067 4.59289 4.64350 4.70102 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.278699 2 P 1.257886 3 P 1.206109 4 O -0.623185 5 O -0.617217 6 O -0.485791 7 O -0.626347 8 O -0.647062 9 O -0.593931 10 O -0.669857 11 O -0.672929 12 O -0.646663 13 O -0.521372 14 O -0.555460 15 O -0.607187 16 O -0.583860 17 O -0.575417 18 N -0.766845 19 N -0.513938 20 N -0.568080 21 C -0.079370 22 C 0.292133 23 C 0.114873 24 C 0.093030 25 C 0.092795 26 C 0.742289 27 C 0.534439 28 C 0.103558 29 C -0.229280 30 H 0.488556 31 H 0.482404 32 H 0.454845 33 H 0.502570 34 H 0.451761 35 H 0.422093 36 H 0.355207 37 H 0.342544 38 H 0.193878 39 H 0.174238 40 H 0.180372 41 H 0.188215 42 H 0.130785 43 H 0.138939 44 H 0.214784 45 H 0.146790 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.278699 2 P 1.257886 3 P 1.206109 4 O -0.623185 5 O -0.617217 6 O -0.485791 7 O -0.137791 8 O -0.164658 9 O -0.139086 10 O -0.167287 11 O -0.221168 12 O -0.224571 13 O -0.521372 14 O -0.555460 15 O -0.607187 16 O -0.583860 17 O -0.575417 18 N -0.069094 19 N -0.513938 20 N -0.568080 21 C 0.288746 22 C 0.472505 23 C 0.303087 24 C 0.223815 25 C 0.231734 26 C 0.742289 27 C 0.534439 28 C 0.318342 29 C -0.082489 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17257.2634 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2427 Y= -4.1673 Z= 3.5194 Tot= 5.4601 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H16N3O14P3\MILO\05-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\CTP_3363\\0,1\P,1.0993460454,-1. 5126260527,-3.1796176883\P,-0.5818985755,0.5876480158,-2.1364771287\P, -1.2982333228,-3.0318810596,-3.746009107\O,0.2846174543,-0.7960199702, -1.9475703551\O,-0.104844625,-1.9630703074,-4.1795401615\O,-0.51156760 37,1.2985728348,-0.7223974409\O,1.6768092802,-2.8235776885,-2.53637353 75\O,0.3249743399,1.5091689697,-3.0470582261\O,-1.6021073904,-3.844023 8379,-5.0820381636\O,-2.5710360478,-2.1215256172,-3.5622597702\O,-1.70 24736432,0.4048077459,4.8000642734\O,-2.1301827469,-1.3968369415,2.938 048187\O,0.1793577724,0.232506841,1.7706009609\O,2.0213161801,-0.55502 57125,-3.8273805165\O,-1.9634077301,0.2727260027,-2.6044549845\O,-0.79 3349215,-3.8838442915,-2.6389070042\O,0.6462441353,1.3910237856,5.6421 499081\N,3.7035827361,4.5702773989,4.4322813863\N,1.0626294334,1.66464 88284,3.4102797222\N,2.2050079485,2.9601260908,5.0572946413\C,-1.53612 88565,1.1131992582,0.2904535567\C,0.149925208,0.5273937438,3.149682324 5\C,-1.1475407323,0.0007061263,1.2589372564\C,-1.3312865006,0.80837319 2,3.5102136617\C,-2.0734851009,-0.0653341899,2.4793347798\C,1.29146709 19,1.9990404207,4.7768934354\C,2.8311879198,3.5917601934,4.0741583508\ C,1.7175513258,2.312335887,2.4096851244\C,2.6074901042,3.303485004,2.6 899360116\H,0.9311181751,-3.4710547813,-2.3690327461\H,1.0854918008,1. 0241186624,-3.4649521231\H,-2.197730256,-3.3673948157,-5.6851092278\H, -2.4043078622,-1.2095937779,-3.1609982658\H,-0.9590560089,0.6918671931 ,5.3834855778\H,-2.1936972815,-1.3228398696,3.9107933787\H,3.927566812 6,4.6492715662,5.4145001581\H,4.3575660887,4.947816273,3.7643761676\H, -2.4924336296,0.8932585679,-0.1925408245\H,-1.6013989133,2.0799977368, 0.7949874322\H,0.5181843551,-0.321475677,3.7365651768\H,-1.1348188939, -0.963858489,0.7420836288\H,-1.5430068591,1.875655004,3.3357007219\H,- 3.0801676257,0.3258673674,2.2616651805\H,1.4854180891,1.9815745242,1.4 05512306\H,3.1246349386,3.8294984158,1.8966997086\\Version=IA64L-G03Re vC.02\State=1-A\HF=-2594.3141494\RMSD=7.697e-09\RMSF=6.772e-05\Dipole= 0.4282013,1.8441935,-1.0149585\PG=C01 [X(C9H16N3O14P3)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 5 hours 8 minutes 34.3 seconds. File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 12:15:06 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19198.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3654. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 5-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- CTP_3363 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,1.0993460454,-1.5126260527,-3.1796176883 P,0,-0.5818985755,0.5876480158,-2.1364771287 P,0,-1.2982333228,-3.0318810596,-3.746009107 O,0,0.2846174543,-0.7960199702,-1.9475703551 O,0,-0.104844625,-1.9630703074,-4.1795401615 O,0,-0.5115676037,1.2985728348,-0.7223974409 O,0,1.6768092802,-2.8235776885,-2.5363735375 O,0,0.3249743399,1.5091689697,-3.0470582261 O,0,-1.6021073904,-3.8440238379,-5.0820381636 O,0,-2.5710360478,-2.1215256172,-3.5622597702 O,0,-1.7024736432,0.4048077459,4.8000642734 O,0,-2.1301827469,-1.3968369415,2.938048187 O,0,0.1793577724,0.232506841,1.7706009609 O,0,2.0213161801,-0.5550257125,-3.8273805165 O,0,-1.9634077301,0.2727260027,-2.6044549845 O,0,-0.793349215,-3.8838442915,-2.6389070042 O,0,0.6462441353,1.3910237856,5.6421499081 N,0,3.7035827361,4.5702773989,4.4322813863 N,0,1.0626294334,1.6646488284,3.4102797222 N,0,2.2050079485,2.9601260908,5.0572946413 C,0,-1.5361288565,1.1131992582,0.2904535567 C,0,0.149925208,0.5273937438,3.1496823245 C,0,-1.1475407323,0.0007061263,1.2589372564 C,0,-1.3312865006,0.808373192,3.5102136617 C,0,-2.0734851009,-0.0653341899,2.4793347798 C,0,1.2914670919,1.9990404207,4.7768934354 C,0,2.8311879198,3.5917601934,4.0741583508 C,0,1.7175513258,2.312335887,2.4096851244 C,0,2.6074901042,3.303485004,2.6899360116 H,0,0.9311181751,-3.4710547813,-2.3690327461 H,0,1.0854918008,1.0241186624,-3.4649521231 H,0,-2.197730256,-3.3673948157,-5.6851092278 H,0,-2.4043078622,-1.2095937779,-3.1609982658 H,0,-0.9590560089,0.6918671931,5.3834855778 H,0,-2.1936972815,-1.3228398696,3.9107933787 H,0,3.9275668126,4.6492715662,5.4145001581 H,0,4.3575660887,4.947816273,3.7643761676 H,0,-2.4924336296,0.8932585679,-0.1925408245 H,0,-1.6013989133,2.0799977368,0.7949874322 H,0,0.5181843551,-0.321475677,3.7365651768 H,0,-1.1348188939,-0.963858489,0.7420836288 H,0,-1.5430068591,1.875655004,3.3357007219 H,0,-3.0801676257,0.3258673674,2.2616651805 H,0,1.4854180891,1.9815745242,1.405512306 H,0,3.1246349386,3.8294984158,1.8966997086 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885460 0.000000 3 P 2.894360 4.025509 0.000000 4 O 1.641721 1.643494 3.277022 0.000000 5 O 1.628748 3.302704 1.659663 2.548603 0.000000 6 O 4.066425 1.584292 5.339841 2.553875 4.770280 7 O 1.570293 4.110735 3.218305 2.529007 2.571918 8 O 3.122254 1.581385 4.872830 2.554290 3.677459 9 O 4.043819 5.418198 1.592761 4.761822 2.567934 10 O 3.740171 3.650910 1.575607 3.538212 2.547203 11 O 8.671913 7.028850 9.220066 7.135902 9.422980 12 O 6.918750 5.664466 6.931243 5.482838 7.421771 13 O 5.328840 3.996360 6.578183 3.859241 6.348662 14 O 1.478724 3.307807 4.142565 2.570581 2.574328 15 O 3.591484 1.492229 3.558937 2.574361 3.306650 16 O 3.081775 4.504597 1.485404 3.342846 2.556748 17 O 9.298391 7.915857 10.558438 7.906819 10.405752 18 N 10.085870 8.796322 12.235008 9.010493 11.460900 19 N 7.315953 5.884804 8.879388 5.946995 8.492862 20 N 9.437941 8.071298 11.210486 8.177082 10.718787 21 C 5.087443 2.660217 5.790623 3.459622 5.611849 22 C 6.717374 5.336917 7.894059 5.267974 7.744987 23 C 5.199947 3.491889 5.853954 3.601047 5.875429 24 C 7.486578 5.700475 8.209836 5.913766 8.265432 25 C 6.647199 4.894582 6.939476 5.068731 7.198442 26 C 8.699125 7.300426 10.230180 7.351498 9.892710 27 C 9.037218 7.697132 11.048971 7.873935 10.373040 28 C 6.800942 5.378625 8.691846 5.540835 8.063381 29 C 7.740871 6.390793 9.839356 6.611213 9.071001 30 H 2.126215 4.337784 2.656868 2.784135 2.573941 31 H 2.552779 2.176130 4.712990 2.501350 3.294061 32 H 4.537441 5.553923 2.163741 5.171384 2.935819 33 H 3.516783 2.756972 2.210513 2.978887 2.625392 34 H 9.078741 7.530136 9.865547 7.583199 9.961417 35 H 7.820108 6.543496 7.896157 6.382790 8.380137 36 H 10.946537 9.687586 13.046993 9.855068 12.330005 37 H 10.028577 8.844741 12.331647 9.066802 11.435876 38 H 5.254692 2.742705 5.427704 3.694023 5.454847 39 H 5.999871 3.443831 6.844258 4.398882 6.582705 40 H 7.042029 6.043949 8.163001 5.708690 8.108497 41 H 4.546689 3.316475 4.944330 3.045851 5.126563 42 H 7.804604 5.703282 8.619422 6.196048 8.560547 43 H 7.103235 5.064932 7.109284 5.504369 7.455260 44 H 5.777708 4.331572 7.708542 4.516649 7.020112 45 H 7.642584 6.365100 9.923732 6.651280 8.994670 6 7 8 9 10 6 O 0.000000 7 O 5.007158 0.000000 8 O 2.479557 4.567379 0.000000 9 O 6.829498 4.274695 6.042471 0.000000 10 O 4.899316 4.426004 4.672714 2.493100 0.000000 11 O 5.719673 8.698583 8.179700 10.757258 8.778680 12 O 4.825351 6.818949 7.091838 8.401748 6.555420 13 O 2.798020 5.489266 4.986072 8.170091 6.445583 14 O 4.415003 2.632814 2.783411 5.051819 4.859415 15 O 2.588888 4.779426 2.638443 4.818359 2.649348 16 O 5.532618 2.690049 5.522846 2.573823 2.668055 17 O 6.469663 9.258141 8.695948 12.143682 10.363882 18 N 7.419047 10.360456 8.759332 13.764922 12.168145 19 N 4.437469 7.475565 6.501194 10.467366 8.726680 20 N 6.598893 9.560022 8.445137 12.790491 11.087403 21 C 1.452569 5.814820 3.841807 7.310409 5.135940 22 C 4.003160 6.774335 6.276473 9.483677 7.711716 23 C 2.452470 5.509802 4.794305 7.429438 5.456569 24 C 4.339036 7.668176 6.799421 9.774709 7.755074 25 C 3.814567 6.843241 6.226772 8.466112 6.401277 26 C 5.829562 8.768695 7.898627 11.820013 10.071716 27 C 6.280101 9.283764 7.831348 12.600830 10.960864 28 C 3.975755 7.130411 5.688620 10.249235 8.585758 29 C 5.039069 8.106872 6.429817 11.367109 9.764109 30 H 5.248057 1.001641 5.062584 3.730514 3.938287 31 H 3.185519 4.002085 0.994131 5.791111 4.824390 32 H 7.017329 5.022184 6.091324 0.972438 2.489586 33 H 3.977454 4.432902 3.854041 3.357699 1.010163 34 H 6.152247 9.057058 8.566842 11.424317 9.515252 35 H 5.582815 7.668050 7.923110 9.358278 7.525079 36 H 8.282186 11.141175 9.717864 14.590774 12.986830 37 H 7.560197 10.357628 8.630280 13.822923 12.315061 38 H 2.090181 6.057310 4.057758 6.865982 4.522180 39 H 2.025047 6.774191 4.335675 8.344667 6.130138 40 H 4.854616 6.852203 7.028950 9.729941 8.127503 41 H 2.766178 4.702349 4.754414 6.514147 4.682978 42 H 4.226707 8.181153 6.660576 10.177256 8.038417 43 H 4.055674 7.454462 6.416988 8.573368 6.337748 44 H 2.997072 6.218085 4.625493 9.249796 7.613738 45 H 5.146574 8.124762 6.137000 11.398588 9.882084 11 12 13 14 15 11 O 0.000000 12 O 2.626016 0.000000 13 O 3.570522 3.058050 0.000000 14 O 9.445671 7.982144 5.945621 0.000000 15 O 7.410293 5.790906 4.871773 4.249558 0.000000 16 O 8.634659 6.250981 6.110177 4.518390 4.318252 17 O 2.682947 4.774189 4.068051 9.764729 8.721661 18 N 6.834607 8.477736 6.190392 9.865129 10.004968 19 N 3.341331 4.448567 2.349414 7.630843 6.875419 20 N 4.675920 6.501401 4.727105 9.556542 9.126895 21 C 4.567940 3.696341 2.430915 5.691656 3.044578 22 C 2.483983 2.991044 1.410564 7.304324 6.135237 23 C 3.607053 2.395438 1.440899 6.018398 3.957958 24 C 1.401556 2.414241 2.374852 8.181631 6.170548 25 C 2.396762 1.409444 2.380402 7.535373 5.096206 26 C 3.392019 5.159556 3.659948 9.004969 8.249768 27 C 5.589069 7.126854 4.860367 8.960248 8.866116 28 C 4.587935 5.370492 2.664612 6.871319 6.546073 29 C 5.606314 6.678333 4.021431 7.596520 7.622938 30 H 8.564699 6.468311 5.605183 3.437810 4.738101 31 H 8.744529 7.563068 5.372034 1.871047 3.255892 32 H 11.154087 8.845705 8.613794 5.400086 4.774497 33 H 8.153366 6.108074 5.751144 4.523126 1.643595 34 H 0.987650 3.422629 3.815748 9.761015 8.061737 35 H 2.004213 0.977621 3.554000 8.845067 6.711730 36 H 7.077454 8.909802 6.843602 10.776403 10.870206 37 H 7.644322 9.111988 6.608079 9.663028 10.117964 38 H 5.078260 3.895684 3.380679 5.973569 2.546028 39 H 4.342478 4.118337 2.745203 6.436901 3.866974 40 H 2.567068 2.967807 2.070438 7.715389 6.835197 41 H 4.320033 2.449588 2.053338 5.568513 3.662652 42 H 2.081630 3.348448 2.848862 8.361958 6.166974 43 H 2.889246 2.080307 3.297630 7.992346 4.992905 44 H 4.916486 5.180241 2.213215 5.839923 5.558273 45 H 6.592345 7.484123 4.650689 7.294276 7.668064 16 17 18 19 20 16 O 0.000000 17 O 9.923334 0.000000 18 N 11.903624 4.573703 0.000000 19 N 8.415646 2.286808 4.057314 0.000000 20 N 10.726677 2.287768 2.286691 2.386619 0.000000 21 C 5.839805 5.786242 7.520685 4.097677 6.334826 22 C 7.338702 2.684136 5.533394 1.481313 3.712214 23 C 5.514379 4.935909 7.381361 3.504544 5.867305 24 C 7.753578 2.965681 6.352326 2.544411 4.419149 25 C 6.512769 4.418292 7.660118 3.700637 5.839931 26 C 9.692723 1.238816 3.542361 1.425418 1.355311 27 C 10.681160 3.475028 1.358978 2.698572 1.325753 28 C 8.377682 3.527796 3.624019 1.360004 2.768950 29 C 9.571833 4.027352 2.417013 2.364587 2.425752 30 H 1.793604 9.375500 10.890705 7.732606 9.906221 31 H 5.319821 9.125068 9.044111 6.905043 8.810796 32 H 3.393870 12.611009 14.148983 10.893921 13.221984 33 H 3.165341 9.672874 11.330099 7.966343 10.304014 34 H 9.237065 1.769948 6.138978 2.987818 3.906751 35 H 7.170655 4.292775 8.353364 4.447389 6.245548 36 H 12.647469 4.629804 1.010526 4.597036 2.438856 37 H 12.063672 5.472725 1.008131 4.664888 3.202508 38 H 5.629592 6.643996 8.561546 5.119945 7.341571 39 H 6.929068 5.387167 6.897408 3.756237 5.781922 40 H 7.420056 2.565211 5.878778 2.085083 3.919006 41 H 4.480404 5.720866 8.225226 4.342476 6.721097 42 H 8.332452 3.216737 5.999182 2.615230 4.264690 43 H 6.853234 5.142799 8.291312 4.502712 6.533601 44 H 7.480190 4.359135 4.558834 2.073230 3.848492 45 H 9.768213 5.110477 2.704276 3.351024 3.404538 21 22 23 24 25 21 C 0.000000 22 C 3.370628 0.000000 23 C 1.525320 2.352814 0.000000 24 C 3.240638 1.550136 2.398819 0.000000 25 C 2.543402 2.396716 1.533331 1.541731 0.000000 26 C 5.376631 2.473192 4.724205 3.146586 4.567639 27 C 6.287539 4.175424 6.054042 5.038995 6.322469 28 C 4.063927 2.488185 3.857020 3.573301 4.475503 29 C 5.265401 3.735997 5.201573 4.734174 5.771033 30 H 5.845987 6.859597 5.434714 7.615610 6.643285 31 H 4.580819 6.698911 5.324372 7.385141 6.819134 32 H 7.498052 9.936519 7.788888 10.136159 8.807791 33 H 4.249897 7.026089 4.751854 7.051853 5.764732 34 H 5.142909 2.499353 4.186303 1.913446 3.201468 35 H 4.412884 3.081432 3.143017 2.333728 1.909148 36 H 8.283214 6.032400 8.039563 6.784861 8.176511 37 H 7.842708 6.133696 7.813919 7.040073 8.254782 38 H 1.093698 4.276257 2.170755 3.881476 2.869379 39 H 1.092481 3.319985 2.178231 3.010389 2.768093 40 H 4.260772 1.095731 3.002846 2.179068 2.891883 41 H 2.163143 3.109812 1.094388 3.292711 2.169443 42 H 3.139254 2.172195 2.825734 1.101985 2.186826 43 H 2.624809 3.355993 2.201418 2.202333 1.101739 44 H 3.335742 2.634447 3.298150 3.706750 4.243668 45 H 5.628590 4.617657 5.772164 5.620130 6.521475 26 27 28 29 30 26 C 0.000000 27 C 2.324077 0.000000 28 C 2.425567 2.376465 0.000000 29 C 2.790857 1.431508 1.361216 0.000000 30 H 9.006445 9.747222 7.543357 8.619616 0.000000 31 H 8.301862 8.153430 6.047344 6.737554 4.629412 32 H 12.264853 12.998583 10.635528 11.735935 4.560351 33 H 9.325460 10.139571 7.773431 8.928574 4.106882 34 H 2.672360 4.948703 4.316669 5.176486 9.000234 35 H 4.891972 7.030608 5.546683 6.778258 7.335906 36 H 3.792003 2.029013 4.401630 3.313155 11.640524 37 H 4.372806 2.065111 3.968705 2.630782 10.965247 38 H 6.343180 7.336728 5.148722 6.334594 5.958612 39 H 4.922479 5.717186 3.698197 4.775196 6.873052 40 H 2.658015 4.558220 3.183717 4.312884 6.882491 41 H 5.562852 6.898231 4.652995 6.000769 4.498130 42 H 3.182217 4.756461 3.417519 4.436478 8.200767 43 H 5.313857 6.992518 5.194812 6.434211 7.207662 44 H 3.377001 3.394918 1.082429 2.157832 6.654743 45 H 3.873835 2.209968 2.131858 1.083214 8.735334 31 32 33 34 35 31 H 0.000000 32 H 5.915576 0.000000 33 H 4.154583 3.327148 0.000000 34 H 9.087652 11.854354 8.872007 0.000000 35 H 8.406124 9.811298 7.075833 2.784278 0.000000 36 H 10.003189 14.999584 12.163803 6.288171 8.683152 37 H 8.852404 14.191808 11.471593 7.000078 9.069819 38 H 4.850500 6.957609 3.638886 5.786525 4.673081 39 H 5.146003 8.486539 5.207293 4.836716 4.651706 40 H 7.348082 10.267510 7.543613 2.433403 2.896099 41 H 5.155675 6.943744 4.111695 4.931017 3.360180 42 H 7.340504 10.454341 7.243459 2.436345 3.314287 43 H 7.115787 8.807389 5.676240 3.791943 2.494732 44 H 4.979768 9.615299 6.794597 4.843869 5.543598 45 H 6.385575 11.730587 9.030059 6.219239 7.673840 36 37 38 39 40 36 H 0.000000 37 H 1.731167 0.000000 38 H 9.314663 8.889270 0.000000 39 H 7.649217 7.249201 1.782556 0.000000 40 H 6.256811 6.519744 5.096791 4.348860 0.000000 41 H 8.886307 8.616754 2.483047 3.079863 3.480229 42 H 6.476228 6.666236 3.783517 2.549586 3.039175 43 H 8.817059 8.884843 2.586598 2.723027 3.942400 44 H 5.399322 4.755214 4.422840 3.148153 3.416634 45 H 3.700223 2.501793 6.673671 5.158480 5.235387 41 42 43 44 45 41 H 0.000000 42 H 3.867338 0.000000 43 H 2.785122 2.432747 0.000000 44 H 3.997669 3.592799 4.931423 0.000000 45 H 6.515547 5.260714 7.134999 2.518555 0.000000 Framework group C1[X(C9H16N3O14P3)] Deg. of freedom 129 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.234731 -1.517105 -0.917318 2 15 0 1.661589 -0.762245 1.380787 3 15 0 4.910202 0.789957 -0.419741 4 8 0 1.994077 -0.692615 -0.227217 5 8 0 4.539588 -0.817606 -0.238444 6 8 0 0.096590 -0.534372 1.474777 7 8 0 3.199126 -1.061950 -2.419778 8 8 0 1.825482 -2.288763 1.759813 9 8 0 6.501912 0.822876 -0.467330 10 8 0 4.563443 1.417308 0.983372 11 8 0 -3.976334 3.208010 0.018575 12 8 0 -1.436794 3.572569 -0.541601 13 8 0 -1.662643 0.525076 -0.425639 14 8 0 3.153309 -2.957584 -0.593255 15 8 0 2.480227 0.241362 2.121970 16 8 0 4.271727 1.286863 -1.665478 17 8 0 -5.623555 1.309699 -0.920192 18 7 0 -6.699024 -3.059717 -0.101457 19 7 0 -3.923061 -0.111734 -0.356863 20 7 0 -6.174491 -0.879662 -0.549993 21 6 0 -0.484277 0.780264 1.685209 22 6 0 -2.979368 1.010140 -0.569300 23 6 0 -0.856902 1.428607 0.355772 24 6 0 -3.136217 2.170827 0.446143 25 6 0 -1.691709 2.701923 0.537068 26 6 0 -5.297939 0.151242 -0.625883 27 6 0 -5.755511 -2.086045 -0.194022 28 6 0 -3.502362 -1.355331 -0.001772 29 6 0 -4.388602 -2.382363 0.110888 30 1 0 3.509666 -0.112213 -2.489411 31 1 0 2.268430 -2.825711 1.050039 32 1 0 6.905698 0.792129 0.416778 33 1 0 3.751267 1.034923 1.446601 34 1 0 -4.757160 2.757163 -0.384539 35 1 0 -2.293191 4.010613 -0.716087 36 1 0 -7.621514 -2.840352 -0.450818 37 1 0 -6.433914 -4.030276 -0.037752 38 1 0 0.219577 1.406537 2.240680 39 1 0 -1.366306 0.594970 2.302627 40 1 0 -3.147271 1.383498 -1.585685 41 1 0 0.044772 1.647772 -0.224431 42 1 0 -3.456303 1.754387 1.414902 43 1 0 -1.497728 3.194681 1.503188 44 1 0 -2.439061 -1.459438 0.172023 45 1 0 -4.060691 -3.372579 0.402952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623589 0.0656782 0.0588552 371 basis functions, 585 primitive gaussians, 371 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3816.3557128821 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -2578.99298355 A.U. after 12 cycles Convg = 0.6252D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 371 NOA= 124 NOB= 124 NVA= 247 NVB= 247 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 449.4598 Anisotropy = 240.6530 XX= 354.5231 YX= 4.6515 ZX= -1.4426 XY= 21.5987 YY= 576.0666 ZY= -90.1643 XZ= -10.2195 YZ= -68.7937 ZZ= 417.7897 Eigenvalues: 353.7119 384.7723 609.8952 2 P Isotropic = 443.8045 Anisotropy = 190.2391 XX= 476.1029 YX= 72.4733 ZX= 67.5621 XY= 58.2151 YY= 473.1705 ZY= 48.2887 XZ= 57.4530 YZ= 40.7318 ZZ= 382.1402 Eigenvalues: 349.5923 411.1907 570.6306 3 P Isotropic = 445.3243 Anisotropy = 178.2008 XX= 437.5082 YX= -47.3778 ZX= 30.2836 XY= -44.5845 YY= 377.3486 ZY= -45.0440 XZ= 75.5245 YZ= -35.7840 ZZ= 521.1162 Eigenvalues: 351.6557 420.1924 564.1248 4 O Isotropic = 186.4192 Anisotropy = 77.3471 XX= 183.8810 YX= -11.2081 ZX= -30.4802 XY= -17.7514 YY= 165.4610 ZY= 20.2350 XZ= -34.3388 YZ= 11.1646 ZZ= 209.9155 Eigenvalues: 157.2881 163.9855 237.9839 5 O Isotropic = 187.9436 Anisotropy = 76.1526 XX= 187.9306 YX= 31.0693 ZX= 11.6157 XY= 37.1715 YY= 213.4450 ZY= 7.6128 XZ= 13.0381 YZ= 2.0167 ZZ= 162.4553 Eigenvalues: 155.0596 170.0592 238.7121 6 O Isotropic = 265.5784 Anisotropy = 96.6573 XX= 327.9827 YX= -13.1968 ZX= 5.9620 XY= 23.5439 YY= 206.8771 ZY= -16.8756 XZ= 17.2643 YZ= -13.8306 ZZ= 261.8753 Eigenvalues: 202.3744 264.3442 330.0166 7 O Isotropic = 250.0150 Anisotropy = 80.9171 XX= 231.8881 YX= -2.6699 ZX= 4.5783 XY= -8.1228 YY= 219.9573 ZY= -21.7623 XZ= -2.5147 YZ= -21.9145 ZZ= 298.1997 Eigenvalues: 212.9688 233.1166 303.9598 8 O Isotropic = 256.8301 Anisotropy = 88.3080 XX= 230.7974 YX= -3.4526 ZX= 1.7376 XY= -5.6656 YY= 304.2787 ZY= -27.7332 XZ= 2.2798 YZ= -31.9502 ZZ= 235.4142 Eigenvalues: 224.2688 230.5194 315.7021 9 O Isotropic = 261.6301 Anisotropy = 90.6531 XX= 321.3431 YX= -7.2271 ZX= -0.4257 XY= -4.0054 YY= 237.1896 ZY= 6.5895 XZ= -10.0544 YZ= 9.4528 ZZ= 226.3576 Eigenvalues: 222.0540 240.7707 322.0654 10 O Isotropic = 252.8116 Anisotropy = 91.8907 XX= 224.1079 YX= -6.8067 ZX= -5.6522 XY= -8.4156 YY= 237.5861 ZY= 32.1917 XZ= -29.3556 YZ= 29.8433 ZZ= 296.7409 Eigenvalues: 220.0559 224.3069 314.0721 11 O Isotropic = 316.7616 Anisotropy = 47.1091 XX= 322.2911 YX= 4.0903 ZX= 22.7964 XY= 13.4294 YY= 336.4481 ZY= 9.2306 XZ= -4.8207 YZ= 27.9671 ZZ= 291.5457 Eigenvalues: 284.0097 318.1075 348.1677 12 O Isotropic = 322.6644 Anisotropy = 62.3879 XX= 350.9838 YX= -25.8724 ZX= -0.4626 XY= -23.3256 YY= 306.7483 ZY= 16.8190 XZ= -19.0121 YZ= -5.6544 ZZ= 310.2611 Eigenvalues: 295.6843 308.0526 364.2564 13 O Isotropic = 288.8728 Anisotropy = 82.4232 XX= 320.5648 YX= -4.7912 ZX= 19.7870 XY= -12.7055 YY= 323.3935 ZY= 59.5429 XZ= 11.7181 YZ= 39.3377 ZZ= 222.6601 Eigenvalues: 199.7982 322.9985 343.8216 14 O Isotropic = 218.4898 Anisotropy = 72.6134 XX= 195.9884 YX= -9.0921 ZX= 2.5529 XY= -8.2157 YY= 265.5158 ZY= -2.1750 XZ= 9.3344 YZ= -6.1049 ZZ= 193.9652 Eigenvalues: 188.8635 199.7071 266.8987 15 O Isotropic = 223.5650 Anisotropy = 65.4372 XX= 208.9844 YX= 18.3844 ZX= 9.1466 XY= 31.4623 YY= 211.3467 ZY= 17.1522 XZ= 16.9045 YZ= 21.8275 ZZ= 250.3640 Eigenvalues: 184.9187 218.5866 267.1899 16 O Isotropic = 217.5808 Anisotropy = 72.7871 XX= 196.0091 YX= 4.0303 ZX= 14.1592 XY= -4.0321 YY= 216.5529 ZY= -25.8673 XZ= 18.2345 YZ= -40.4408 ZZ= 240.1805 Eigenvalues: 184.1472 202.4897 266.1055 17 O Isotropic = 44.1744 Anisotropy = 410.7398 XX= -27.0559 YX= 0.9310 ZX= -58.1789 XY= -21.4364 YY= -150.8779 ZY= 78.6810 XZ= 1.9085 YZ= 18.8435 ZZ= 310.4569 Eigenvalues: -156.3902 -29.0876 318.0009 18 N Isotropic = 194.0300 Anisotropy = 80.8093 XX= 206.0134 YX= 43.1220 ZX= -4.9498 XY= 57.1023 YY= 187.6977 ZY= 10.7560 XZ= -15.5373 YZ= 6.1097 ZZ= 188.3788 Eigenvalues: 142.2264 191.9607 247.9028 19 N Isotropic = 125.2430 Anisotropy = 116.4874 XX= 106.8504 YX= -25.9662 ZX= -5.9901 XY= -43.8107 YY= 72.5806 ZY= 28.2546 XZ= -9.4692 YZ= 19.1840 ZZ= 196.2980 Eigenvalues: 49.0418 123.7859 202.9012 20 N Isotropic = 63.9637 Anisotropy = 264.5873 XX= 30.0921 YX= -49.4075 ZX= -25.0500 XY= -27.4003 YY= -60.7626 ZY= 61.0877 XZ= -26.5761 YZ= 60.6491 ZZ= 222.5617 Eigenvalues: -82.8775 34.4135 240.3553 21 C Isotropic = 141.4411 Anisotropy = 56.1708 XX= 127.7804 YX= -22.9546 ZX= 2.9166 XY= -34.8624 YY= 162.5252 ZY= 2.0206 XZ= -0.4271 YZ= 0.8189 ZZ= 134.0178 Eigenvalues: 111.2862 134.1489 178.8883 22 C Isotropic = 118.6188 Anisotropy = 40.4656 XX= 141.2649 YX= -6.4803 ZX= -2.2847 XY= -14.7403 YY= 112.9374 ZY= 11.2530 XZ= 0.5423 YZ= 18.6347 ZZ= 101.6540 Eigenvalues: 90.7323 119.5282 145.5958 23 C Isotropic = 127.6135 Anisotropy = 38.5978 XX= 127.4005 YX= 2.7441 ZX= 9.2842 XY= 2.0450 YY= 141.9644 ZY= 16.9661 XZ= 22.7433 YZ= 16.6643 ZZ= 113.4756 Eigenvalues: 98.8962 130.5988 153.3453 24 C Isotropic = 134.3350 Anisotropy = 30.0817 XX= 141.5339 YX= -15.3541 ZX= 5.1286 XY= -7.3255 YY= 142.8801 ZY= 10.4410 XZ= 1.9959 YZ= 10.3277 ZZ= 118.5910 Eigenvalues: 112.7390 135.8765 154.3895 25 C Isotropic = 138.9602 Anisotropy = 23.9598 XX= 134.9244 YX= -1.2334 ZX= 0.4570 XY= 3.0457 YY= 152.0467 ZY= -6.4215 XZ= -6.9086 YZ= -9.9873 ZZ= 129.9096 Eigenvalues: 126.2928 135.6545 154.9334 26 C Isotropic = 68.9058 Anisotropy = 70.6234 XX= -1.6405 YX= -17.6492 ZX= -12.6678 XY= -4.4930 YY= 95.7775 ZY= 4.2449 XZ= -12.6514 YZ= 5.8944 ZZ= 112.5805 Eigenvalues: -4.1243 94.8537 115.9881 27 C Isotropic = 63.9299 Anisotropy = 136.0150 XX= 22.4385 YX= -8.5948 ZX= -22.1167 XY= -43.7117 YY= 24.6013 ZY= 22.4838 XZ= -17.5497 YZ= 28.2806 ZZ= 144.7500 Eigenvalues: -2.7389 39.9221 154.6066 28 C Isotropic = 79.9793 Anisotropy = 144.0490 XX= 25.2005 YX= 28.7665 ZX= -27.7640 XY= 33.8295 YY= 49.8302 ZY= 37.1568 XZ= -30.1173 YZ= 26.4065 ZZ= 164.9072 Eigenvalues: -6.4001 70.3260 176.0119 29 C Isotropic = 123.7526 Anisotropy = 95.9851 XX= 114.4473 YX= 30.0645 ZX= -18.4275 XY= 28.8929 YY= 79.3965 ZY= 31.5158 XZ= -16.2327 YZ= 31.4647 ZZ= 177.4139 Eigenvalues: 52.3023 131.2127 187.7426 30 H Isotropic = 23.5697 Anisotropy = 20.1920 XX= 15.7329 YX= 8.7875 ZX= 1.6199 XY= 8.7221 YY= 33.3001 ZY= -2.1209 XZ= 0.9848 YZ= -1.7915 ZZ= 21.6761 Eigenvalues: 11.7297 21.9483 37.0310 31 H Isotropic = 24.4287 Anisotropy = 21.1028 XX= 18.8696 YX= -5.5418 ZX= -9.7029 XY= -5.9363 YY= 27.3616 ZY= 4.8809 XZ= -9.5496 YZ= 5.4354 ZZ= 27.0550 Eigenvalues: 12.2015 22.5874 38.4973 32 H Isotropic = 28.2645 Anisotropy = 18.3829 XX= 33.1809 YX= 0.5571 ZX= 7.9317 XY= 0.3961 YY= 20.3254 ZY= 0.0434 XZ= 8.5132 YZ= 0.1677 ZZ= 31.2870 Eigenvalues: 20.3009 23.9727 40.5198 33 H Isotropic = 21.8140 Anisotropy = 32.1201 XX= 30.7763 YX= 11.0331 ZX= -12.4887 XY= 10.6411 YY= 14.7913 ZY= -2.5501 XZ= -13.2792 YZ= -2.6221 ZZ= 19.8745 Eigenvalues: 7.5117 14.7030 43.2274 34 H Isotropic = 25.8136 Anisotropy = 26.8075 XX= 35.0694 YX= 6.5310 ZX= 9.9081 XY= 7.5453 YY= 27.0021 ZY= 3.5243 XZ= 10.6869 YZ= 6.1116 ZZ= 15.3691 Eigenvalues: 10.7683 22.9872 43.6852 35 H Isotropic = 29.1634 Anisotropy = 19.3550 XX= 37.7836 YX= -5.8307 ZX= 1.9622 XY= -5.4581 YY= 30.2263 ZY= -8.6885 XZ= 1.9410 YZ= -5.7142 ZZ= 19.4803 Eigenvalues: 15.8374 29.5860 42.0667 36 H Isotropic = 27.7012 Anisotropy = 14.4889 XX= 36.4661 YX= -0.2948 ZX= 3.5268 XY= 1.9879 YY= 24.2214 ZY= 0.2623 XZ= 3.5513 YZ= -0.1536 ZZ= 22.4160 Eigenvalues: 21.5671 24.1760 37.3604 37 H Isotropic = 28.1853 Anisotropy = 12.8856 XX= 26.4070 YX= 1.3698 ZX= 0.8535 XY= 0.1783 YY= 36.6492 ZY= -1.6664 XZ= 1.0134 YZ= -0.5154 ZZ= 21.4996 Eigenvalues: 21.2322 26.5479 36.7757 38 H Isotropic = 27.5768 Anisotropy = 5.1393 XX= 28.6108 YX= -3.1997 ZX= 2.4949 XY= -2.0515 YY= 28.1200 ZY= 3.5337 XZ= 3.2569 YZ= 2.8657 ZZ= 25.9996 Eigenvalues: 21.5597 30.1677 31.0030 39 H Isotropic = 28.0774 Anisotropy = 7.2481 XX= 29.8330 YX= -2.9005 ZX= -2.4799 XY= -4.5223 YY= 25.9214 ZY= -0.1395 XZ= -2.9001 YZ= -1.7808 ZZ= 28.4778 Eigenvalues: 22.7689 28.5538 32.9095 40 H Isotropic = 26.4043 Anisotropy = 4.7104 XX= 27.3692 YX= 0.8385 ZX= 2.1220 XY= 1.1578 YY= 23.9561 ZY= -0.8294 XZ= 1.6049 YZ= -1.9969 ZZ= 27.8876 Eigenvalues: 22.9283 26.7400 29.5446 41 H Isotropic = 27.4056 Anisotropy = 9.2191 XX= 33.5127 YX= -0.5379 ZX= -1.1017 XY= 0.0331 YY= 25.5501 ZY= -2.4277 XZ= -0.1245 YZ= -1.1925 ZZ= 23.1538 Eigenvalues: 22.1430 26.5220 33.5516 42 H Isotropic = 28.4989 Anisotropy = 3.4361 XX= 28.6137 YX= -1.4334 ZX= -0.7949 XY= -0.4416 YY= 27.2512 ZY= -1.3521 XZ= -2.3583 YZ= 0.4325 ZZ= 29.6319 Eigenvalues: 26.3204 28.3867 30.7897 43 H Isotropic = 28.2786 Anisotropy = 7.4617 XX= 24.7302 YX= 0.0207 ZX= 1.9144 XY= -0.2730 YY= 28.7409 ZY= 1.7085 XZ= 2.4645 YZ= 3.2472 ZZ= 31.3647 Eigenvalues: 23.9060 27.6768 33.2531 44 H Isotropic = 23.7808 Anisotropy = 9.6689 XX= 26.7489 YX= 2.4265 ZX= 1.7647 XY= 3.2175 YY= 27.9292 ZY= -1.0895 XZ= 1.3186 YZ= -0.7814 ZZ= 16.6643 Eigenvalues: 16.2702 24.8455 30.2267 45 H Isotropic = 26.3224 Anisotropy = 3.8419 XX= 28.0691 YX= 0.7961 ZX= 0.9488 XY= 0.6506 YY= 28.2341 ZY= -1.0234 XZ= 1.0696 YZ= -1.1484 ZZ= 22.6640 Eigenvalues: 22.2408 27.8428 28.8837 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.98263 -76.98132 -76.97024 -19.20600 -19.20261 Alpha occ. eigenvalues -- -19.19766 -19.18478 -19.18024 -19.17813 -19.16807 Alpha occ. eigenvalues -- -19.16423 -19.13047 -19.12403 -19.11689 -19.11658 Alpha occ. eigenvalues -- -19.11027 -19.09558 -14.40584 -14.35852 -14.31372 Alpha occ. eigenvalues -- -10.31658 -10.29371 -10.28864 -10.27623 -10.26193 Alpha occ. eigenvalues -- -10.25899 -10.25121 -10.25020 -10.20316 -6.77296 Alpha occ. eigenvalues -- -6.77287 -6.76223 -4.90661 -4.90582 -4.90566 Alpha occ. eigenvalues -- -4.90512 -4.90426 -4.90416 -4.89572 -4.89435 Alpha occ. eigenvalues -- -4.89342 -1.18938 -1.16279 -1.13937 -1.13305 Alpha occ. eigenvalues -- -1.10646 -1.10012 -1.09199 -1.08843 -1.08050 Alpha occ. eigenvalues -- -1.07530 -1.04534 -1.04350 -1.03798 -1.02760 Alpha occ. eigenvalues -- -1.02587 -0.99587 -0.92612 -0.84622 -0.83326 Alpha occ. eigenvalues -- -0.79592 -0.75427 -0.71711 -0.70692 -0.69237 Alpha occ. eigenvalues -- -0.67677 -0.65651 -0.64396 -0.63310 -0.61662 Alpha occ. eigenvalues -- -0.60867 -0.60359 -0.60085 -0.58417 -0.57598 Alpha occ. eigenvalues -- -0.56862 -0.55767 -0.54159 -0.52597 -0.52036 Alpha occ. eigenvalues -- -0.51941 -0.51483 -0.50820 -0.49632 -0.49158 Alpha occ. eigenvalues -- -0.48584 -0.48120 -0.47892 -0.46938 -0.46341 Alpha occ. eigenvalues -- -0.45776 -0.44783 -0.43960 -0.43552 -0.43287 Alpha occ. eigenvalues -- -0.42496 -0.42244 -0.41864 -0.40883 -0.40409 Alpha occ. eigenvalues -- -0.40127 -0.39740 -0.39301 -0.39197 -0.38899 Alpha occ. eigenvalues -- -0.38383 -0.37732 -0.37437 -0.37078 -0.35752 Alpha occ. eigenvalues -- -0.35306 -0.34896 -0.34381 -0.34083 -0.33736 Alpha occ. eigenvalues -- -0.33463 -0.32943 -0.30409 -0.28800 -0.28402 Alpha occ. eigenvalues -- -0.27840 -0.27622 -0.26412 -0.24815 Alpha virt. eigenvalues -- -0.03161 0.01331 0.01983 0.05315 0.06780 Alpha virt. eigenvalues -- 0.07934 0.08251 0.08607 0.09400 0.09669 Alpha virt. eigenvalues -- 0.10579 0.10964 0.11262 0.12467 0.12580 Alpha virt. eigenvalues -- 0.13654 0.13750 0.14095 0.14978 0.15511 Alpha virt. eigenvalues -- 0.16149 0.16482 0.16886 0.17204 0.18775 Alpha virt. eigenvalues -- 0.18943 0.19665 0.20113 0.20830 0.20958 Alpha virt. eigenvalues -- 0.21998 0.22947 0.24129 0.24807 0.24914 Alpha virt. eigenvalues -- 0.25660 0.25856 0.26560 0.27092 0.28882 Alpha virt. eigenvalues -- 0.29646 0.32401 0.33088 0.34378 0.37107 Alpha virt. eigenvalues -- 0.38519 0.39176 0.40682 0.42395 0.43416 Alpha virt. eigenvalues -- 0.44380 0.45513 0.47719 0.48323 0.49589 Alpha virt. eigenvalues -- 0.51478 0.53432 0.54257 0.54513 0.56487 Alpha virt. eigenvalues -- 0.58783 0.60316 0.62651 0.64792 0.65580 Alpha virt. eigenvalues -- 0.66156 0.66965 0.68507 0.69308 0.69523 Alpha virt. eigenvalues -- 0.70014 0.71145 0.73382 0.73797 0.74674 Alpha virt. eigenvalues -- 0.75126 0.76303 0.77281 0.78332 0.79084 Alpha virt. eigenvalues -- 0.79647 0.81800 0.82475 0.84585 0.85051 Alpha virt. eigenvalues -- 0.86108 0.87677 0.88674 0.88979 0.89641 Alpha virt. eigenvalues -- 0.90311 0.90858 0.92211 0.93636 0.94177 Alpha virt. eigenvalues -- 0.95416 0.96871 0.98421 0.99612 0.99848 Alpha virt. eigenvalues -- 1.00714 1.00998 1.01859 1.02567 1.03079 Alpha virt. eigenvalues -- 1.05037 1.05278 1.06667 1.07044 1.07363 Alpha virt. eigenvalues -- 1.07958 1.09656 1.09839 1.10623 1.11122 Alpha virt. eigenvalues -- 1.13315 1.15145 1.16795 1.19708 1.23226 Alpha virt. eigenvalues -- 1.24692 1.29804 1.31266 1.34191 1.36791 Alpha virt. eigenvalues -- 1.38786 1.41516 1.43568 1.43847 1.46134 Alpha virt. eigenvalues -- 1.46784 1.48261 1.48621 1.49587 1.51501 Alpha virt. eigenvalues -- 1.52392 1.53154 1.53415 1.54934 1.55690 Alpha virt. eigenvalues -- 1.56645 1.57033 1.57284 1.57560 1.58320 Alpha virt. eigenvalues -- 1.58619 1.59490 1.60426 1.61222 1.62081 Alpha virt. eigenvalues -- 1.63622 1.63872 1.64517 1.66108 1.67609 Alpha virt. eigenvalues -- 1.68267 1.70135 1.70471 1.71474 1.71686 Alpha virt. eigenvalues -- 1.72306 1.73829 1.75442 1.76583 1.79625 Alpha virt. eigenvalues -- 1.83261 1.83798 1.87196 1.87735 1.89254 Alpha virt. eigenvalues -- 1.91205 1.91957 1.93970 1.97157 1.98905 Alpha virt. eigenvalues -- 2.00464 2.01878 2.03268 2.04885 2.06030 Alpha virt. eigenvalues -- 2.07458 2.08905 2.09184 2.10388 2.12168 Alpha virt. eigenvalues -- 2.12418 2.15551 2.16087 2.16900 2.17449 Alpha virt. eigenvalues -- 2.18400 2.20451 2.21720 2.22524 2.23310 Alpha virt. eigenvalues -- 2.23968 2.25671 2.28812 2.29421 2.33923 Alpha virt. eigenvalues -- 2.34274 2.36428 2.39408 2.40389 2.43126 Alpha virt. eigenvalues -- 2.46800 2.47792 2.49928 2.50995 2.54352 Alpha virt. eigenvalues -- 2.60097 2.60565 2.63142 2.64644 2.65827 Alpha virt. eigenvalues -- 2.68849 2.70545 2.71833 2.72685 2.73052 Alpha virt. eigenvalues -- 2.73223 2.74206 2.76664 2.80112 2.82262 Alpha virt. eigenvalues -- 2.83451 2.86852 2.87254 2.88126 2.89047 Alpha virt. eigenvalues -- 2.93483 3.01107 3.05707 3.06060 3.09851 Alpha virt. eigenvalues -- 3.10990 3.14467 3.20958 3.24729 3.28888 Alpha virt. eigenvalues -- 3.31530 3.31846 3.37623 3.41507 3.44402 Alpha virt. eigenvalues -- 3.49166 3.66170 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.276208 2 P 1.290052 3 P 1.226152 4 O -0.639733 5 O -0.641721 6 O -0.541197 7 O -0.495000 8 O -0.511494 9 O -0.474842 10 O -0.539676 11 O -0.511660 12 O -0.485365 13 O -0.527858 14 O -0.503241 15 O -0.539986 16 O -0.530740 17 O -0.562463 18 N -0.597519 19 N -0.816061 20 N -0.679342 21 C -0.039305 22 C 0.338322 23 C 0.034918 24 C 0.046453 25 C 0.048931 26 C 0.894400 27 C 0.593872 28 C 0.248967 29 C -0.237533 30 H 0.323050 31 H 0.315145 32 H 0.311319 33 H 0.333063 34 H 0.292916 35 H 0.272669 36 H 0.260417 37 H 0.238876 38 H 0.190217 39 H 0.192103 40 H 0.215548 41 H 0.225631 42 H 0.161029 43 H 0.160705 44 H 0.230453 45 H 0.153323 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.276208 2 P 1.290052 3 P 1.226152 4 O -0.639733 5 O -0.641721 6 O -0.541197 7 O -0.171950 8 O -0.196349 9 O -0.163523 10 O -0.206614 11 O -0.218744 12 O -0.212697 13 O -0.527858 14 O -0.503241 15 O -0.539986 16 O -0.530740 17 O -0.562463 18 N -0.098226 19 N -0.816061 20 N -0.679342 21 C 0.343015 22 C 0.553869 23 C 0.260550 24 C 0.207482 25 C 0.209636 26 C 0.894400 27 C 0.593872 28 C 0.479420 29 C -0.084210 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 17255.8986 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1176 Y= -3.9692 Z= 3.6311 Tot= 5.3808 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H16N3O14P3\MILO\05-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\CTP_3363\\0,1\P,0 ,1.0993460454,-1.5126260527,-3.1796176883\P,0,-0.5818985755,0.58764801 58,-2.1364771287\P,0,-1.2982333228,-3.0318810596,-3.746009107\O,0,0.28 46174543,-0.7960199702,-1.9475703551\O,0,-0.104844625,-1.9630703074,-4 .1795401615\O,0,-0.5115676037,1.2985728348,-0.7223974409\O,0,1.6768092 802,-2.8235776885,-2.5363735375\O,0,0.3249743399,1.5091689697,-3.04705 82261\O,0,-1.6021073904,-3.8440238379,-5.0820381636\O,0,-2.5710360478, -2.1215256172,-3.5622597702\O,0,-1.7024736432,0.4048077459,4.800064273 4\O,0,-2.1301827469,-1.3968369415,2.938048187\O,0,0.1793577724,0.23250 6841,1.7706009609\O,0,2.0213161801,-0.5550257125,-3.8273805165\O,0,-1. 9634077301,0.2727260027,-2.6044549845\O,0,-0.793349215,-3.8838442915,- 2.6389070042\O,0,0.6462441353,1.3910237856,5.6421499081\N,0,3.70358273 61,4.5702773989,4.4322813863\N,0,1.0626294334,1.6646488284,3.410279722 2\N,0,2.2050079485,2.9601260908,5.0572946413\C,0,-1.5361288565,1.11319 92582,0.2904535567\C,0,0.149925208,0.5273937438,3.1496823245\C,0,-1.14 75407323,0.0007061263,1.2589372564\C,0,-1.3312865006,0.808373192,3.510 2136617\C,0,-2.0734851009,-0.0653341899,2.4793347798\C,0,1.2914670919, 1.9990404207,4.7768934354\C,0,2.8311879198,3.5917601934,4.0741583508\C ,0,1.7175513258,2.312335887,2.4096851244\C,0,2.6074901042,3.303485004, 2.6899360116\H,0,0.9311181751,-3.4710547813,-2.3690327461\H,0,1.085491 8008,1.0241186624,-3.4649521231\H,0,-2.197730256,-3.3673948157,-5.6851 092278\H,0,-2.4043078622,-1.2095937779,-3.1609982658\H,0,-0.9590560089 ,0.6918671931,5.3834855778\H,0,-2.1936972815,-1.3228398696,3.910793378 7\H,0,3.9275668126,4.6492715662,5.4145001581\H,0,4.3575660887,4.947816 273,3.7643761676\H,0,-2.4924336296,0.8932585679,-0.1925408245\H,0,-1.6 013989133,2.0799977368,0.7949874322\H,0,0.5181843551,-0.321475677,3.73 65651768\H,0,-1.1348188939,-0.963858489,0.7420836288\H,0,-1.5430068591 ,1.875655004,3.3357007219\H,0,-3.0801676257,0.3258673674,2.2616651805\ H,0,1.4854180891,1.9815745242,1.405512306\H,0,3.1246349386,3.829498415 8,1.8966997086\\Version=IA64L-G03RevC.02\State=1-A\HF=-2578.9929835\RM SD=6.252e-09\Dipole=0.3320029,1.8165056,-1.0352259\PG=C01 [X(C9H16N3O1 4P3)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 3 minutes 0.7 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 5 12:18:11 2006.