Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12801.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12802. 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 21-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) --------------------------------- --------- dADP_3506 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.4258 -3.1892 -2.4939 P -0.1949 -1.2692 -4.1646 O 0.4002 -2.5453 -3.7976 O 1.0734 -2.3384 -1.4986 O -0.9169 -3.5333 -2.0796 O 0.0099 -1.0579 -5.5745 O 0.4207 -0.1773 -3.4491 O 2.9859 -1.884 2.6022 O 1.0737 -0.0468 0.3259 O 1.1649 -4.4195 -2.6254 O -1.6178 -1.2473 -3.9351 N -3.2162 4.7058 1.2601 N 0.4605 1.9496 1.4219 N -0.2718 4.0676 1.3614 N -3.5614 2.4287 1.3753 N -1.7716 0.9014 1.4402 C 1.0577 -2.4678 -0.1676 C 1.3552 0.8251 1.4292 C 1.7373 -1.2932 0.5734 C 1.7127 -1.4699 2.1139 C 1.2607 -0.1016 2.6577 C -2.7202 3.4971 1.3334 C -0.886 1.9316 1.4131 C -1.3342 3.2525 1.3647 C 0.801 3.2577 1.4021 C -3.1083 1.1461 1.4288 H -1.4534 -3.9807 -2.6132 H 0.0801 0.632 -3.4919 H 0.8249 -1.0107 -5.9028 H 3.1533 -2.7408 2.1535 H -4.1395 4.8385 1.3318 H -2.6524 5.4407 1.1295 H 1.5692 -3.3933 0.1156 H 0.0245 -2.5174 0.192 H 2.3924 1.1759 1.3444 H 2.7676 -1.1967 0.2099 H 0.9956 -2.2313 2.4375 H 1.8786 0.2489 3.4876 H 0.2304 -0.173 3.0169 H 1.7592 3.6142 1.4128 H -3.7706 0.3709 1.4587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4543 estimate D2E/DX2 ! ! R2 R(1,4) 1.4608 estimate D2E/DX2 ! ! R3 R(1,5) 1.4467 estimate D2E/DX2 ! ! R4 R(1,10) 1.4412 estimate D2E/DX2 ! ! R5 R(2,3) 1.4551 estimate D2E/DX2 ! ! R6 R(2,6) 1.4403 estimate D2E/DX2 ! ! R7 R(2,7) 1.4433 estimate D2E/DX2 ! ! R8 R(2,11) 1.4415 estimate D2E/DX2 ! ! R9 R(4,17) 1.3374 estimate D2E/DX2 ! ! R10 R(5,27) 0.879 estimate D2E/DX2 ! ! R11 R(6,29) 0.8799 estimate D2E/DX2 ! ! R12 R(7,28) 0.8791 estimate D2E/DX2 ! ! R13 R(8,20) 1.4251 estimate D2E/DX2 ! ! R14 R(8,30) 0.9816 estimate D2E/DX2 ! ! R15 R(9,18) 1.4341 estimate D2E/DX2 ! ! R16 R(9,19) 1.4336 estimate D2E/DX2 ! ! R17 R(12,22) 1.3086 estimate D2E/DX2 ! ! R18 R(12,31) 0.9355 estimate D2E/DX2 ! ! R19 R(12,32) 0.9354 estimate D2E/DX2 ! ! R20 R(13,18) 1.437 estimate D2E/DX2 ! ! R21 R(13,23) 1.3466 estimate D2E/DX2 ! ! R22 R(13,25) 1.3518 estimate D2E/DX2 ! ! R23 R(14,24) 1.3391 estimate D2E/DX2 ! ! R24 R(14,25) 1.3448 estimate D2E/DX2 ! ! R25 R(15,22) 1.3605 estimate D2E/DX2 ! ! R26 R(15,26) 1.3613 estimate D2E/DX2 ! ! R27 R(16,23) 1.3588 estimate D2E/DX2 ! ! R28 R(16,26) 1.359 estimate D2E/DX2 ! ! R29 R(17,19) 1.5462 estimate D2E/DX2 ! ! R30 R(17,33) 1.0947 estimate D2E/DX2 ! ! R31 R(17,34) 1.0951 estimate D2E/DX2 ! ! R32 R(18,21) 1.5417 estimate D2E/DX2 ! ! R33 R(18,35) 1.0982 estimate D2E/DX2 ! ! R34 R(19,20) 1.5508 estimate D2E/DX2 ! ! R35 R(19,36) 1.0968 estimate D2E/DX2 ! ! R36 R(20,21) 1.5402 estimate D2E/DX2 ! ! R37 R(20,37) 1.0948 estimate D2E/DX2 ! ! R38 R(21,38) 1.0924 estimate D2E/DX2 ! ! R39 R(21,39) 1.0935 estimate D2E/DX2 ! ! R40 R(22,24) 1.4078 estimate D2E/DX2 ! ! R41 R(23,24) 1.3957 estimate D2E/DX2 ! ! R42 R(25,40) 1.0224 estimate D2E/DX2 ! ! R43 R(26,41) 1.02 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.145 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2248 estimate D2E/DX2 ! ! A3 A(3,1,10) 107.7698 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.7855 estimate D2E/DX2 ! ! A5 A(4,1,10) 109.3904 estimate D2E/DX2 ! ! A6 A(5,1,10) 107.4004 estimate D2E/DX2 ! ! A7 A(3,2,6) 108.5061 estimate D2E/DX2 ! ! A8 A(3,2,7) 111.3458 estimate D2E/DX2 ! ! A9 A(3,2,11) 112.1407 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.2788 estimate D2E/DX2 ! ! A11 A(6,2,11) 107.097 estimate D2E/DX2 ! ! A12 A(7,2,11) 109.3056 estimate D2E/DX2 ! ! A13 A(1,3,2) 128.4337 estimate D2E/DX2 ! ! A14 A(1,4,17) 128.0644 estimate D2E/DX2 ! ! A15 A(1,5,27) 120.9087 estimate D2E/DX2 ! ! A16 A(2,6,29) 120.319 estimate D2E/DX2 ! ! A17 A(2,7,28) 120.4691 estimate D2E/DX2 ! ! A18 A(20,8,30) 104.4405 estimate D2E/DX2 ! ! A19 A(18,9,19) 107.7525 estimate D2E/DX2 ! ! A20 A(22,12,31) 120.0534 estimate D2E/DX2 ! ! A21 A(22,12,32) 120.3343 estimate D2E/DX2 ! ! A22 A(31,12,32) 119.6107 estimate D2E/DX2 ! ! A23 A(18,13,23) 127.7423 estimate D2E/DX2 ! ! A24 A(18,13,25) 126.9025 estimate D2E/DX2 ! ! A25 A(23,13,25) 105.3486 estimate D2E/DX2 ! ! A26 A(24,14,25) 105.4413 estimate D2E/DX2 ! ! A27 A(22,15,26) 122.3653 estimate D2E/DX2 ! ! A28 A(23,16,26) 120.2908 estimate D2E/DX2 ! ! A29 A(4,17,19) 113.4722 estimate D2E/DX2 ! ! A30 A(4,17,33) 109.4986 estimate D2E/DX2 ! ! A31 A(4,17,34) 110.0148 estimate D2E/DX2 ! ! A32 A(19,17,33) 108.2345 estimate D2E/DX2 ! ! A33 A(19,17,34) 106.9614 estimate D2E/DX2 ! ! A34 A(33,17,34) 108.5173 estimate D2E/DX2 ! ! A35 A(9,18,13) 110.4645 estimate D2E/DX2 ! ! A36 A(9,18,21) 103.6242 estimate D2E/DX2 ! ! A37 A(9,18,35) 108.674 estimate D2E/DX2 ! ! A38 A(13,18,21) 115.8644 estimate D2E/DX2 ! ! A39 A(13,18,35) 109.735 estimate D2E/DX2 ! ! A40 A(21,18,35) 108.1451 estimate D2E/DX2 ! ! A41 A(9,19,17) 111.9808 estimate D2E/DX2 ! ! A42 A(9,19,20) 105.2613 estimate D2E/DX2 ! ! A43 A(9,19,36) 107.5249 estimate D2E/DX2 ! ! A44 A(17,19,20) 112.4909 estimate D2E/DX2 ! ! A45 A(17,19,36) 108.7172 estimate D2E/DX2 ! ! A46 A(20,19,36) 110.7411 estimate D2E/DX2 ! ! A47 A(8,20,19) 111.0572 estimate D2E/DX2 ! ! A48 A(8,20,21) 113.5374 estimate D2E/DX2 ! ! A49 A(8,20,37) 106.3683 estimate D2E/DX2 ! ! A50 A(19,20,21) 104.7235 estimate D2E/DX2 ! ! A51 A(19,20,37) 112.5342 estimate D2E/DX2 ! ! A52 A(21,20,37) 108.7385 estimate D2E/DX2 ! ! A53 A(18,21,20) 103.5718 estimate D2E/DX2 ! ! A54 A(18,21,38) 112.1988 estimate D2E/DX2 ! ! A55 A(18,21,39) 111.0243 estimate D2E/DX2 ! ! A56 A(20,21,38) 112.7844 estimate D2E/DX2 ! ! A57 A(20,21,39) 109.5415 estimate D2E/DX2 ! ! A58 A(38,21,39) 107.719 estimate D2E/DX2 ! ! A59 A(12,22,15) 119.5212 estimate D2E/DX2 ! ! A60 A(12,22,24) 122.3382 estimate D2E/DX2 ! ! A61 A(15,22,24) 118.1398 estimate D2E/DX2 ! ! A62 A(13,23,16) 131.4284 estimate D2E/DX2 ! ! A63 A(13,23,24) 107.979 estimate D2E/DX2 ! ! A64 A(16,23,24) 120.5925 estimate D2E/DX2 ! ! A65 A(14,24,22) 132.4778 estimate D2E/DX2 ! ! A66 A(14,24,23) 108.7469 estimate D2E/DX2 ! ! A67 A(22,24,23) 118.775 estimate D2E/DX2 ! ! A68 A(13,25,14) 112.4743 estimate D2E/DX2 ! ! A69 A(13,25,40) 124.981 estimate D2E/DX2 ! ! A70 A(14,25,40) 122.5443 estimate D2E/DX2 ! ! A71 A(15,26,16) 119.8257 estimate D2E/DX2 ! ! A72 A(15,26,41) 120.0706 estimate D2E/DX2 ! ! A73 A(16,26,41) 120.1037 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -58.4881 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 64.7407 estimate D2E/DX2 ! ! D3 D(10,1,3,2) -178.3399 estimate D2E/DX2 ! ! D4 D(3,1,4,17) 165.9766 estimate D2E/DX2 ! ! D5 D(5,1,4,17) 43.0698 estimate D2E/DX2 ! ! D6 D(10,1,4,17) -75.1397 estimate D2E/DX2 ! ! D7 D(3,1,5,27) 50.9555 estimate D2E/DX2 ! ! D8 D(4,1,5,27) 174.3937 estimate D2E/DX2 ! ! D9 D(10,1,5,27) -66.1934 estimate D2E/DX2 ! ! D10 D(6,2,3,1) -178.9895 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 61.9382 estimate D2E/DX2 ! ! D12 D(11,2,3,1) -60.8972 estimate D2E/DX2 ! ! D13 D(3,2,6,29) -60.9173 estimate D2E/DX2 ! ! D14 D(7,2,6,29) 60.0669 estimate D2E/DX2 ! ! D15 D(11,2,6,29) 177.8335 estimate D2E/DX2 ! ! D16 D(3,2,7,28) -171.296 estimate D2E/DX2 ! ! D17 D(6,2,7,28) 69.4961 estimate D2E/DX2 ! ! D18 D(11,2,7,28) -46.8485 estimate D2E/DX2 ! ! D19 D(1,4,17,19) -174.0562 estimate D2E/DX2 ! ! D20 D(1,4,17,33) 64.9031 estimate D2E/DX2 ! ! D21 D(1,4,17,34) -54.2767 estimate D2E/DX2 ! ! D22 D(30,8,20,19) -60.3601 estimate D2E/DX2 ! ! D23 D(30,8,20,21) -178.055 estimate D2E/DX2 ! ! D24 D(30,8,20,37) 62.3976 estimate D2E/DX2 ! ! D25 D(19,9,18,13) -165.2386 estimate D2E/DX2 ! ! D26 D(19,9,18,21) -40.5192 estimate D2E/DX2 ! ! D27 D(19,9,18,35) 74.3258 estimate D2E/DX2 ! ! D28 D(18,9,19,17) 155.3556 estimate D2E/DX2 ! ! D29 D(18,9,19,20) 32.8263 estimate D2E/DX2 ! ! D30 D(18,9,19,36) -85.2805 estimate D2E/DX2 ! ! D31 D(31,12,22,15) 6.7473 estimate D2E/DX2 ! ! D32 D(31,12,22,24) -173.5668 estimate D2E/DX2 ! ! D33 D(32,12,22,15) -172.7881 estimate D2E/DX2 ! ! D34 D(32,12,22,24) 6.8977 estimate D2E/DX2 ! ! D35 D(23,13,18,9) 55.1428 estimate D2E/DX2 ! ! D36 D(23,13,18,21) -62.2654 estimate D2E/DX2 ! ! D37 D(23,13,18,35) 174.9414 estimate D2E/DX2 ! ! D38 D(25,13,18,9) -123.7781 estimate D2E/DX2 ! ! D39 D(25,13,18,21) 118.8137 estimate D2E/DX2 ! ! D40 D(25,13,18,35) -3.9795 estimate D2E/DX2 ! ! D41 D(18,13,23,16) 1.7766 estimate D2E/DX2 ! ! D42 D(18,13,23,24) -178.1104 estimate D2E/DX2 ! ! D43 D(25,13,23,16) -179.1182 estimate D2E/DX2 ! ! D44 D(25,13,23,24) 0.9947 estimate D2E/DX2 ! ! D45 D(18,13,25,14) 178.2041 estimate D2E/DX2 ! ! D46 D(18,13,25,40) -1.5855 estimate D2E/DX2 ! ! D47 D(23,13,25,14) -0.9111 estimate D2E/DX2 ! ! D48 D(23,13,25,40) 179.2994 estimate D2E/DX2 ! ! D49 D(25,14,24,22) -179.9814 estimate D2E/DX2 ! ! D50 D(25,14,24,23) 0.2124 estimate D2E/DX2 ! ! D51 D(24,14,25,13) 0.4349 estimate D2E/DX2 ! ! D52 D(24,14,25,40) -179.7697 estimate D2E/DX2 ! ! D53 D(26,15,22,12) 178.8571 estimate D2E/DX2 ! ! D54 D(26,15,22,24) -0.8419 estimate D2E/DX2 ! ! D55 D(22,15,26,16) -0.0748 estimate D2E/DX2 ! ! D56 D(22,15,26,41) -179.9749 estimate D2E/DX2 ! ! D57 D(26,16,23,13) 179.7162 estimate D2E/DX2 ! ! D58 D(26,16,23,24) -0.4086 estimate D2E/DX2 ! ! D59 D(23,16,26,15) 0.7163 estimate D2E/DX2 ! ! D60 D(23,16,26,41) -179.3838 estimate D2E/DX2 ! ! D61 D(4,17,19,9) 61.979 estimate D2E/DX2 ! ! D62 D(4,17,19,20) -179.7047 estimate D2E/DX2 ! ! D63 D(4,17,19,36) -56.6813 estimate D2E/DX2 ! ! D64 D(33,17,19,9) -176.2723 estimate D2E/DX2 ! ! D65 D(33,17,19,20) -57.956 estimate D2E/DX2 ! ! D66 D(33,17,19,36) 65.0674 estimate D2E/DX2 ! ! D67 D(34,17,19,9) -59.5241 estimate D2E/DX2 ! ! D68 D(34,17,19,20) 58.7921 estimate D2E/DX2 ! ! D69 D(34,17,19,36) -178.1845 estimate D2E/DX2 ! ! D70 D(9,18,21,20) 31.0457 estimate D2E/DX2 ! ! D71 D(9,18,21,38) 152.9695 estimate D2E/DX2 ! ! D72 D(9,18,21,39) -86.4333 estimate D2E/DX2 ! ! D73 D(13,18,21,20) 152.1971 estimate D2E/DX2 ! ! D74 D(13,18,21,38) -85.8791 estimate D2E/DX2 ! ! D75 D(13,18,21,39) 34.7181 estimate D2E/DX2 ! ! D76 D(35,18,21,20) -84.1762 estimate D2E/DX2 ! ! D77 D(35,18,21,38) 37.7476 estimate D2E/DX2 ! ! D78 D(35,18,21,39) 158.3448 estimate D2E/DX2 ! ! D79 D(9,19,20,8) -134.476 estimate D2E/DX2 ! ! D80 D(9,19,20,21) -11.5452 estimate D2E/DX2 ! ! D81 D(9,19,20,37) 106.4012 estimate D2E/DX2 ! ! D82 D(17,19,20,8) 103.3237 estimate D2E/DX2 ! ! D83 D(17,19,20,21) -133.7455 estimate D2E/DX2 ! ! D84 D(17,19,20,37) -15.7991 estimate D2E/DX2 ! ! D85 D(36,19,20,8) -18.5583 estimate D2E/DX2 ! ! D86 D(36,19,20,21) 104.3725 estimate D2E/DX2 ! ! D87 D(36,19,20,37) -137.6811 estimate D2E/DX2 ! ! D88 D(8,20,21,18) 109.6175 estimate D2E/DX2 ! ! D89 D(8,20,21,38) -11.9142 estimate D2E/DX2 ! ! D90 D(8,20,21,39) -131.8726 estimate D2E/DX2 ! ! D91 D(19,20,21,18) -11.6932 estimate D2E/DX2 ! ! D92 D(19,20,21,38) -133.2249 estimate D2E/DX2 ! ! D93 D(19,20,21,39) 106.8167 estimate D2E/DX2 ! ! D94 D(37,20,21,18) -132.1952 estimate D2E/DX2 ! ! D95 D(37,20,21,38) 106.273 estimate D2E/DX2 ! ! D96 D(37,20,21,39) -13.6853 estimate D2E/DX2 ! ! D97 D(12,22,24,14) 1.6359 estimate D2E/DX2 ! ! D98 D(12,22,24,23) -178.5736 estimate D2E/DX2 ! ! D99 D(15,22,24,14) -178.6742 estimate D2E/DX2 ! ! D100 D(15,22,24,23) 1.1164 estimate D2E/DX2 ! ! D101 D(13,23,24,14) -0.7768 estimate D2E/DX2 ! ! D102 D(13,23,24,22) 179.3863 estimate D2E/DX2 ! ! D103 D(16,23,24,14) 179.3216 estimate D2E/DX2 ! ! D104 D(16,23,24,22) -0.5153 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 230 maximum allowed number of steps= 246. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.619715 0.000000 3 O 1.454268 1.455082 0.000000 4 O 1.460777 3.139957 2.404456 0.000000 5 O 1.446683 3.161433 2.379584 2.393040 0.000000 6 O 3.769020 1.440281 2.349908 4.402689 4.381882 7 O 3.159743 1.443312 2.393595 2.983424 3.863605 8 O 5.850461 7.502336 6.934018 4.547603 6.314372 9 O 4.271501 4.823712 4.868199 2.929203 4.680235 10 O 1.441249 3.760663 2.339112 2.368339 2.327475 11 O 3.166123 1.441456 2.403338 3.790724 3.026539 12 N 9.470359 8.617207 9.551813 8.696657 9.182763 13 N 6.460802 6.480679 6.888464 5.224166 6.649806 14 N 8.246886 7.682709 8.414114 7.143248 8.368412 15 N 7.901220 7.463128 8.197185 7.243336 7.380729 16 N 6.085944 6.213797 6.635586 5.217938 5.725912 17 C 2.516225 4.356794 3.689880 1.337368 2.947894 18 C 5.689385 6.170859 6.292143 4.319625 6.039020 19 C 3.837079 5.116895 4.739328 2.413792 4.370496 20 C 5.083692 6.564966 6.150201 3.770034 5.362635 21 C 6.063771 7.072895 6.955791 4.723683 6.241836 22 C 8.321788 7.702127 8.519076 7.514299 8.020410 23 C 6.573284 6.467880 6.989159 5.527219 6.485757 24 C 7.712451 7.233045 7.954368 6.727049 7.621314 25 C 7.542023 7.243810 7.802072 6.309088 7.822474 26 C 6.831710 6.753347 7.297346 6.180455 6.245630 27 H 2.042571 3.367922 2.626597 3.213129 0.879049 28 H 3.964478 2.035365 3.207983 3.712569 4.509803 29 H 4.065187 2.031786 2.639552 4.606682 4.900432 30 H 5.407277 7.300304 6.559983 4.222054 5.925683 31 H 9.996095 9.114509 10.071749 9.310928 9.597387 32 H 9.852894 8.893231 9.867668 9.016812 9.687258 33 H 2.856311 5.093522 4.171187 1.991048 3.319517 34 H 2.797573 4.537191 4.007348 1.997589 2.660536 35 H 6.136299 6.559094 6.652545 4.708791 6.697149 36 H 4.094462 5.283740 4.845963 2.663225 4.927175 37 H 5.055784 6.777216 6.271329 3.938325 5.075141 38 H 7.050497 8.072186 7.941496 5.674915 7.287906 39 H 6.285265 7.277120 7.217621 5.078321 6.211459 40 H 7.957796 7.666387 8.181356 6.661833 8.393159 41 H 6.775480 6.862730 7.316316 6.288900 5.992157 6 7 8 9 10 6 O 0.000000 7 O 2.336993 0.000000 8 O 8.740563 6.790531 0.000000 9 O 6.080190 3.833284 3.494761 0.000000 10 O 4.618611 4.385040 6.088728 5.276267 0.000000 11 O 2.317954 2.352993 8.020956 5.180878 4.418324 12 N 9.504721 7.697290 9.148374 6.470176 10.842613 13 N 7.628742 5.315254 4.739962 2.358568 7.579067 14 N 8.628836 6.452879 6.897372 4.450946 9.486282 15 N 8.556301 6.776665 7.935477 5.358497 9.232625 16 N 7.497907 5.465805 5.634049 3.199450 7.311916 17 C 5.685092 4.052209 3.424992 2.470838 3.140287 18 C 7.376133 5.067140 3.372586 1.434128 6.631879 19 C 6.390301 4.377119 2.454399 1.433574 4.509292 20 C 7.885478 5.855514 1.425115 2.372863 5.609027 21 C 8.381416 6.164766 2.481198 2.339928 6.823825 22 C 8.713240 6.799910 7.945166 5.288474 9.666367 23 C 7.652862 5.458563 5.564564 2.989397 7.800778 24 C 8.278807 6.165701 6.824830 4.214554 9.001443 25 C 8.241553 5.956341 5.714115 3.486014 8.677130 26 C 7.976653 6.164344 6.906348 4.486482 8.103868 27 H 4.410590 4.321670 7.162676 5.522691 2.654843 28 H 2.682893 0.879094 7.204997 4.002950 5.238823 29 H 0.879906 2.622704 8.818594 6.307750 4.740978 30 H 8.510881 6.740012 0.981560 3.862964 5.441475 31 H 9.984089 8.295220 9.878120 7.214946 11.380099 32 H 9.708927 7.872067 9.360048 6.681486 11.220276 33 H 6.345293 4.936476 3.235461 3.389515 2.954594 34 H 5.948351 4.346338 3.870420 2.687492 3.585560 35 H 7.650970 5.356901 3.361144 2.066714 6.969546 36 H 6.409638 4.464907 2.498627 2.050615 4.581922 37 H 8.157243 6.261109 2.027076 3.039242 5.518137 38 H 9.344593 7.101051 2.561115 3.275920 7.724772 39 H 8.639666 6.468801 3.269905 2.822864 7.123314 40 H 8.585507 6.309130 5.757575 3.879972 9.011137 41 H 8.111692 6.477192 7.214046 4.992490 7.999185 11 12 13 14 15 11 O 0.000000 12 N 8.061289 0.000000 13 N 6.575481 4.597928 0.000000 14 N 7.623175 3.014474 2.241840 0.000000 15 N 6.744695 2.305996 4.050603 3.675276 0.000000 16 N 5.790891 4.073422 2.466035 3.504345 2.353772 17 C 4.779328 8.471428 4.732503 6.842285 6.905964 18 C 6.473738 5.998844 1.437025 3.628434 5.171788 19 C 5.620087 7.810040 3.586910 5.778893 6.524707 20 C 6.908848 7.947471 3.706730 5.930295 6.600056 21 C 7.284463 6.716176 2.524865 4.627221 5.594606 22 C 7.175076 1.308566 3.538282 2.514143 1.360460 23 C 6.264518 3.626214 1.346649 2.223153 2.721452 24 C 6.958197 2.380115 2.218506 1.339064 2.374695 25 C 7.391300 4.272593 1.351835 1.344803 4.440551 26 C 6.059817 3.565328 3.658141 4.072522 1.361332 27 H 3.040711 9.672911 7.423847 9.053660 7.837870 28 H 2.571198 7.074104 5.101588 5.956652 6.338635 29 H 3.145569 10.015787 7.908691 8.930872 9.167325 30 H 7.878133 9.839743 5.457679 7.662444 8.509790 31 H 8.434226 0.935539 5.432666 3.943890 2.478554 32 H 8.452805 0.935417 4.686515 2.757977 3.155763 33 H 5.583051 9.476569 5.610902 7.785007 7.861653 34 H 4.619876 7.988591 4.653691 6.694588 6.222763 35 H 7.058805 6.627495 2.082512 3.931943 6.084258 36 H 6.034511 8.470436 4.085445 6.186821 7.386334 37 H 6.957596 8.200542 4.335631 6.514632 6.603796 38 H 8.340258 7.126198 3.028284 4.871080 6.229522 39 H 7.273257 6.226402 2.665033 4.579910 4.882770 40 H 7.977365 5.096029 2.111302 2.081628 5.451202 41 H 6.028781 4.374718 4.516177 5.090841 2.070087 16 17 18 19 20 16 N 0.000000 17 C 4.684172 0.000000 18 C 3.127750 3.671712 0.000000 19 C 4.228474 1.546164 2.316374 0.000000 20 C 4.268171 2.574893 2.421497 1.550796 0.000000 21 C 3.418064 3.690858 1.541725 2.447726 1.540217 22 C 2.765666 7.218418 4.874182 6.587403 6.703049 23 C 1.358799 5.062737 2.499516 4.241006 4.337576 24 C 2.392632 6.386780 3.623438 5.542892 5.669741 25 C 3.488821 5.942323 2.495078 4.719544 4.867038 26 C 1.358961 5.741456 4.475028 5.491970 5.527645 27 H 6.353440 3.817781 6.879313 5.249537 6.218825 28 H 5.275128 4.649240 5.087278 4.793680 6.205510 29 H 8.019825 5.921981 7.576913 6.546254 8.078770 30 H 6.166770 3.139040 4.058746 2.568524 1.921479 31 H 4.595591 9.090715 6.805042 8.526998 8.640361 32 H 4.634392 8.831290 6.120003 8.057551 8.232833 33 H 5.599996 1.094708 4.423374 2.155982 2.777276 34 H 4.058592 1.095114 3.804436 2.139583 2.764231 35 H 4.174138 4.164627 1.098196 2.668343 2.838024 36 H 5.149757 2.163784 2.751225 1.096797 2.193779 37 H 4.297187 2.616550 3.238451 2.214728 1.094842 38 H 4.235748 4.627615 2.200674 3.300091 2.206547 39 H 2.765560 4.011430 2.186817 3.081605 2.166696 40 H 4.452705 6.323013 2.818255 4.978719 5.132424 41 H 2.068278 5.832285 5.145969 5.821507 5.821032 21 22 23 24 25 21 C 0.000000 22 C 5.527384 0.000000 23 C 3.207998 2.412764 0.000000 24 C 4.433435 1.407766 1.395709 0.000000 25 C 3.615626 3.529997 2.145840 2.135534 0.000000 26 C 4.706922 2.384727 2.357090 2.754716 4.443219 27 H 7.084924 8.549733 7.175537 8.255730 8.579009 28 H 6.304726 6.271682 5.165398 5.696826 5.600467 29 H 8.619660 9.233124 8.068872 8.697882 8.460578 30 H 3.286568 8.607088 6.220567 7.528579 6.486904 31 H 7.438061 1.952887 4.363707 3.222761 5.187717 32 H 6.954483 1.955442 3.938830 2.565383 4.094603 33 H 4.170460 8.207290 6.005504 7.359120 6.817699 34 H 3.666600 6.708978 4.702520 6.042602 5.951393 35 H 2.153487 5.614870 3.365072 4.266172 2.621025 36 H 3.075990 7.308212 4.958099 6.160658 5.013037 37 H 2.157403 6.916702 4.681832 6.054001 5.589190 38 H 1.092421 6.028295 3.844222 4.883687 3.816204 39 H 1.093454 5.000985 2.871910 4.112394 3.834432 40 H 3.950373 4.481634 3.135000 3.114846 1.022426 41 H 5.193731 3.300328 3.280058 3.774718 5.407064 26 27 28 29 30 26 C 0.000000 27 H 6.735023 0.000000 28 H 5.885871 4.939710 0.000000 29 H 8.595011 4.983274 3.010918 0.000000 30 H 7.405459 6.743921 7.258848 8.562632 0.000000 31 H 3.834919 10.027784 7.666013 10.545039 10.550162 32 H 4.329089 10.208241 7.207461 10.157038 10.084229 33 H 6.649034 4.114304 5.606649 6.515513 2.662361 34 H 4.976479 3.492074 4.846951 6.329089 3.699565 35 H 5.501428 7.552701 5.388168 7.730471 4.071136 36 H 6.442098 5.791148 4.926472 6.416680 2.512089 37 H 5.409834 5.879419 6.647888 8.430872 2.235154 38 H 5.469259 8.137045 7.217672 9.532916 3.513259 39 H 3.925430 7.002270 6.560114 8.978654 3.985273 40 H 5.457502 9.176709 5.980717 8.705206 6.548143 41 H 1.020034 6.394232 6.277301 8.787441 7.622717 31 32 33 34 35 31 H 0.000000 32 H 1.617107 0.000000 33 H 10.091131 9.843244 0.000000 34 H 8.529203 8.448435 1.777396 0.000000 35 H 7.488692 6.609441 4.802624 4.536016 0.000000 36 H 9.240689 8.618419 2.504018 3.044531 2.656520 37 H 8.807604 8.595252 2.659038 2.463160 3.841215 38 H 7.869525 7.283226 4.973101 4.685198 2.390947 39 H 6.859353 6.586839 4.536547 3.676774 3.048119 40 H 6.024959 4.783155 7.129087 6.488147 2.520105 41 H 4.484600 5.202078 6.669826 4.934530 6.216402 36 37 38 39 40 36 H 0.000000 37 H 3.028627 0.000000 38 H 3.690989 2.834394 0.000000 39 H 3.919770 2.271087 1.765254 0.000000 40 H 5.060494 5.983558 3.955287 4.387853 0.000000 41 H 6.838489 5.517804 6.003730 4.328027 6.410912 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.469900 0.271295 0.571025 2 15 0 3.058319 -2.013909 -0.641968 3 8 0 3.862502 -0.869424 -0.241084 4 8 0 2.341820 0.980769 -0.027264 5 8 0 3.151794 -0.157763 1.915499 6 8 0 3.882069 -2.900358 -1.423027 7 8 0 1.934773 -1.608567 -1.452210 8 8 0 -0.277333 4.693139 -0.224858 9 8 0 -0.510152 1.231733 -0.646541 10 8 0 4.601675 1.159350 0.658440 11 8 0 2.581759 -2.766660 0.491191 12 7 0 -5.475474 -2.820505 0.241224 13 7 0 -2.802175 0.739958 -0.906606 14 7 0 -4.443719 -0.638025 -1.564133 15 7 0 -3.989884 -2.018098 1.811824 16 7 0 -2.545980 -0.217090 1.351657 17 6 0 1.552409 1.900266 0.538341 18 6 0 -1.804291 1.773330 -0.944197 19 6 0 0.366490 2.328355 -0.356623 20 6 0 -0.529213 3.399699 0.317843 21 6 0 -1.970067 2.906251 0.088239 22 6 0 -4.547311 -1.959505 0.572190 23 6 0 -3.076075 -0.105011 0.105555 24 6 0 -4.090938 -0.966070 -0.314723 25 6 0 -3.655308 0.398932 -1.898232 26 6 0 -3.004853 -1.166474 2.208909 27 1 0 3.709161 -0.660776 2.372718 28 1 0 1.307317 -2.186272 -1.665196 29 1 0 4.242090 -2.623479 -2.176656 30 1 0 0.671212 4.858239 -0.033901 31 1 0 -5.818876 -3.408865 0.882426 32 1 0 -5.794906 -2.856487 -0.637225 33 1 0 2.141766 2.791755 0.775594 34 1 0 1.126019 1.507777 1.467544 35 1 0 -1.775004 2.224319 -1.945090 36 1 0 0.761116 2.697017 -1.311254 37 1 0 -0.351511 3.477258 1.395380 38 1 0 -2.635773 3.695556 -0.268437 39 1 0 -2.379893 2.524357 1.027302 40 1 0 -3.710357 0.860721 -2.808767 41 1 0 -2.611359 -1.241982 3.146955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2451059 0.1106380 0.0882914 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2989.5888254203 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.46983702 A.U. after 15 cycles Convg = 0.4563D-08 -V/T = 2.0050 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22624 -77.22470 -19.23530 -19.20379 -19.20249 Alpha occ. eigenvalues -- -19.19984 -19.18686 -19.17084 -19.16410 -19.06326 Alpha occ. eigenvalues -- -19.05050 -14.41437 -14.34920 -14.32725 -14.31378 Alpha occ. eigenvalues -- -14.31154 -10.30532 -10.27184 -10.26988 -10.26048 Alpha occ. eigenvalues -- -10.26003 -10.25648 -10.25206 -10.24252 -10.20576 Alpha occ. eigenvalues -- -10.20548 -6.68872 -6.68497 -4.85257 -4.85166 Alpha occ. eigenvalues -- -4.84940 -4.84788 -4.84780 -4.84403 -1.23136 Alpha occ. eigenvalues -- -1.17353 -1.13537 -1.11785 -1.11170 -1.07628 Alpha occ. eigenvalues -- -1.04530 -1.03299 -0.98287 -0.95266 -0.93618 Alpha occ. eigenvalues -- -0.93150 -0.90832 -0.84216 -0.80798 -0.79278 Alpha occ. eigenvalues -- -0.76493 -0.75784 -0.73055 -0.68666 -0.67632 Alpha occ. eigenvalues -- -0.66944 -0.66262 -0.65695 -0.63881 -0.61611 Alpha occ. eigenvalues -- -0.60866 -0.58714 -0.58152 -0.56428 -0.54062 Alpha occ. eigenvalues -- -0.53745 -0.53089 -0.52607 -0.51140 -0.50699 Alpha occ. eigenvalues -- -0.49436 -0.48562 -0.48345 -0.47673 -0.46723 Alpha occ. eigenvalues -- -0.46249 -0.45855 -0.44683 -0.44357 -0.44056 Alpha occ. eigenvalues -- -0.43514 -0.42627 -0.41721 -0.40789 -0.39645 Alpha occ. eigenvalues -- -0.38749 -0.38256 -0.38095 -0.36827 -0.36193 Alpha occ. eigenvalues -- -0.34767 -0.34729 -0.33804 -0.32586 -0.30491 Alpha occ. eigenvalues -- -0.29582 -0.28416 -0.27846 -0.27372 -0.27194 Alpha occ. eigenvalues -- -0.26629 -0.25991 -0.25898 -0.24875 -0.22041 Alpha occ. eigenvalues -- -0.21100 Alpha virt. eigenvalues -- -0.02290 0.00603 0.03656 0.04064 0.04504 Alpha virt. eigenvalues -- 0.07148 0.07583 0.08339 0.09190 0.10383 Alpha virt. eigenvalues -- 0.10779 0.11749 0.12352 0.13107 0.13672 Alpha virt. eigenvalues -- 0.14129 0.14922 0.15086 0.15425 0.16287 Alpha virt. eigenvalues -- 0.17125 0.17494 0.17597 0.18949 0.19270 Alpha virt. eigenvalues -- 0.20363 0.20783 0.21953 0.22079 0.22655 Alpha virt. eigenvalues -- 0.23552 0.23754 0.24414 0.25188 0.26102 Alpha virt. eigenvalues -- 0.27147 0.28432 0.29077 0.29205 0.30842 Alpha virt. eigenvalues -- 0.31692 0.33169 0.34411 0.36789 0.36935 Alpha virt. eigenvalues -- 0.37948 0.38157 0.38216 0.40339 0.41255 Alpha virt. eigenvalues -- 0.42909 0.43290 0.44599 0.45714 0.46861 Alpha virt. eigenvalues -- 0.47954 0.50432 0.52053 0.52630 0.54248 Alpha virt. eigenvalues -- 0.55416 0.56131 0.56649 0.57028 0.57559 Alpha virt. eigenvalues -- 0.58629 0.59166 0.59589 0.60195 0.60898 Alpha virt. eigenvalues -- 0.61228 0.62130 0.62468 0.63055 0.63916 Alpha virt. eigenvalues -- 0.64988 0.66927 0.68091 0.68491 0.68851 Alpha virt. eigenvalues -- 0.70136 0.71740 0.72463 0.73129 0.73576 Alpha virt. eigenvalues -- 0.74904 0.76159 0.76678 0.76990 0.77941 Alpha virt. eigenvalues -- 0.78927 0.79314 0.80642 0.81795 0.81952 Alpha virt. eigenvalues -- 0.82392 0.83617 0.84038 0.84111 0.85026 Alpha virt. eigenvalues -- 0.85781 0.86028 0.86519 0.87035 0.87749 Alpha virt. eigenvalues -- 0.88504 0.89069 0.90421 0.90710 0.91733 Alpha virt. eigenvalues -- 0.91995 0.92890 0.92952 0.94733 0.95414 Alpha virt. eigenvalues -- 0.96024 0.96421 0.97815 0.98110 0.98594 Alpha virt. eigenvalues -- 0.99272 0.99839 1.00495 1.01451 1.02111 Alpha virt. eigenvalues -- 1.02329 1.04474 1.05269 1.06307 1.07275 Alpha virt. eigenvalues -- 1.07884 1.08419 1.09039 1.10299 1.11502 Alpha virt. eigenvalues -- 1.13400 1.14257 1.15624 1.16743 1.17337 Alpha virt. eigenvalues -- 1.18232 1.18770 1.20123 1.21449 1.22121 Alpha virt. eigenvalues -- 1.23836 1.25440 1.26139 1.26968 1.27544 Alpha virt. eigenvalues -- 1.28804 1.29307 1.29889 1.30687 1.30906 Alpha virt. eigenvalues -- 1.32137 1.32740 1.33502 1.33924 1.34611 Alpha virt. eigenvalues -- 1.35720 1.36555 1.39179 1.39650 1.41226 Alpha virt. eigenvalues -- 1.41676 1.42137 1.43177 1.44022 1.45034 Alpha virt. eigenvalues -- 1.47306 1.47676 1.48245 1.52889 1.53060 Alpha virt. eigenvalues -- 1.54402 1.56739 1.58157 1.59987 1.61973 Alpha virt. eigenvalues -- 1.62639 1.63551 1.63812 1.65333 1.66280 Alpha virt. eigenvalues -- 1.67158 1.67409 1.68543 1.68925 1.69808 Alpha virt. eigenvalues -- 1.70663 1.73957 1.74758 1.74857 1.76724 Alpha virt. eigenvalues -- 1.77541 1.78142 1.78911 1.80242 1.81313 Alpha virt. eigenvalues -- 1.81914 1.83038 1.84204 1.85991 1.86233 Alpha virt. eigenvalues -- 1.87311 1.88902 1.89213 1.90428 1.90867 Alpha virt. eigenvalues -- 1.91944 1.92078 1.93076 1.94408 1.94663 Alpha virt. eigenvalues -- 1.95581 1.97317 1.98286 1.99434 2.00611 Alpha virt. eigenvalues -- 2.01666 2.05702 2.06460 2.08588 2.09495 Alpha virt. eigenvalues -- 2.10422 2.12278 2.13900 2.14997 2.15950 Alpha virt. eigenvalues -- 2.16144 2.17083 2.18743 2.19880 2.20667 Alpha virt. eigenvalues -- 2.21521 2.22347 2.22989 2.23264 2.24777 Alpha virt. eigenvalues -- 2.26117 2.28394 2.28739 2.29633 2.31300 Alpha virt. eigenvalues -- 2.32774 2.33421 2.34466 2.36838 2.37448 Alpha virt. eigenvalues -- 2.39719 2.42092 2.44281 2.44448 2.45172 Alpha virt. eigenvalues -- 2.45794 2.48334 2.49673 2.49913 2.50556 Alpha virt. eigenvalues -- 2.53162 2.53339 2.55673 2.59256 2.59705 Alpha virt. eigenvalues -- 2.61257 2.62483 2.64809 2.67390 2.67731 Alpha virt. eigenvalues -- 2.68439 2.69664 2.71276 2.73552 2.74688 Alpha virt. eigenvalues -- 2.75275 2.77238 2.78272 2.79540 2.81140 Alpha virt. eigenvalues -- 2.83144 2.85626 2.88745 2.89452 2.90853 Alpha virt. eigenvalues -- 2.91692 2.92846 2.97585 2.98294 3.00178 Alpha virt. eigenvalues -- 3.01287 3.04861 3.08441 3.23146 3.33891 Alpha virt. eigenvalues -- 3.39644 3.46330 3.49126 3.65364 3.77413 Alpha virt. eigenvalues -- 3.81092 3.82869 3.89673 3.89997 3.97998 Alpha virt. eigenvalues -- 4.00998 4.02189 4.04069 4.08224 4.13794 Alpha virt. eigenvalues -- 4.17263 4.18616 4.25162 4.27918 4.30982 Alpha virt. eigenvalues -- 4.32117 4.37403 4.45936 4.47523 4.59772 Alpha virt. eigenvalues -- 4.66406 4.73183 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.872830 2 P 0.812212 3 O -0.302559 4 O -0.380631 5 O -0.521145 6 O -0.472311 7 O -0.517184 8 O -0.625144 9 O -0.501483 10 O -0.544026 11 O -0.578250 12 N -0.729899 13 N -0.479916 14 N -0.548944 15 N -0.537883 16 N -0.543977 17 C -0.062728 18 C 0.280868 19 C 0.119263 20 C 0.084542 21 C -0.321608 22 C 0.477603 23 C 0.524456 24 C 0.216281 25 C 0.194705 26 C 0.180629 27 H 0.452788 28 H 0.457520 29 H 0.431689 30 H 0.394723 31 H 0.341347 32 H 0.350454 33 H 0.159272 34 H 0.182489 35 H 0.148744 36 H 0.147127 37 H 0.142691 38 H 0.171413 39 H 0.195246 40 H 0.165843 41 H 0.162952 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.872830 2 P 0.812212 3 O -0.302559 4 O -0.380631 5 O -0.068357 6 O -0.040622 7 O -0.059665 8 O -0.230420 9 O -0.501483 10 O -0.544026 11 O -0.578250 12 N -0.038097 13 N -0.479916 14 N -0.548944 15 N -0.537883 16 N -0.543977 17 C 0.279033 18 C 0.429612 19 C 0.266390 20 C 0.227233 21 C 0.045050 22 C 0.477603 23 C 0.524456 24 C 0.216281 25 C 0.360547 26 C 0.343581 27 H 0.000000 28 H 0.000000 29 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11864.6332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3102 Y= 0.5117 Z= -4.3454 Tot= 4.9479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.197310859 RMS 0.036848561 Step number 1 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00293 0.00936 0.01202 0.01360 Eigenvalues --- 0.01807 0.02098 0.02167 0.02218 0.02220 Eigenvalues --- 0.02257 0.02297 0.02360 0.02387 0.02397 Eigenvalues --- 0.02520 0.02901 0.02901 0.02932 0.03413 Eigenvalues --- 0.04258 0.04633 0.04806 0.04905 0.05183 Eigenvalues --- 0.05247 0.05255 0.05330 0.05341 0.05441 Eigenvalues --- 0.05486 0.05526 0.05740 0.06068 0.06304 Eigenvalues --- 0.06804 0.07687 0.08363 0.08732 0.11867 Eigenvalues --- 0.12615 0.12649 0.13235 0.14122 0.14749 Eigenvalues --- 0.15099 0.15238 0.15698 0.15915 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16497 0.19036 0.20609 Eigenvalues --- 0.22134 0.22443 0.22615 0.22710 0.22733 Eigenvalues --- 0.23226 0.23652 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25993 Eigenvalues --- 0.27386 0.27980 0.28044 0.33882 0.34039 Eigenvalues --- 0.34228 0.34259 0.34274 0.34417 0.34534 Eigenvalues --- 0.38077 0.38367 0.39786 0.39996 0.41699 Eigenvalues --- 0.43153 0.43953 0.44333 0.49373 0.50129 Eigenvalues --- 0.50901 0.51083 0.51901 0.52903 0.53081 Eigenvalues --- 0.55743 0.56613 0.57799 0.61086 0.61116 Eigenvalues --- 0.64869 0.76994 0.77265 0.77280 0.91284 Eigenvalues --- 0.93705 0.94059 0.97436 0.98989 0.99858 Eigenvalues --- 0.99955 1.004131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.379D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.043D+00. Angle between NR and scaled steps= 47.58 degrees. Angle between quadratic step and forces= 9.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04807194 RMS(Int)= 0.00036794 Iteration 2 RMS(Cart)= 0.00101372 RMS(Int)= 0.00006361 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00006361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74817 0.19731 0.00000 0.09948 0.09948 2.84765 R2 2.76047 0.13670 0.00000 0.06990 0.06990 2.83037 R3 2.73384 0.17105 0.00000 0.08480 0.08480 2.81863 R4 2.72357 0.07204 0.00000 0.03527 0.03527 2.75884 R5 2.74971 0.18619 0.00000 0.09404 0.09404 2.84375 R6 2.72174 0.19488 0.00000 0.09521 0.09521 2.81694 R7 2.72746 0.18071 0.00000 0.08890 0.08890 2.81637 R8 2.72396 0.06397 0.00000 0.03134 0.03134 2.75529 R9 2.52726 0.07048 0.00000 0.04349 0.04349 2.57075 R10 1.66116 0.11800 0.00000 0.06500 0.06500 1.72616 R11 1.66278 0.12161 0.00000 0.06709 0.06709 1.72987 R12 1.66125 0.11690 0.00000 0.06439 0.06439 1.72564 R13 2.69308 0.00561 0.00000 0.00385 0.00385 2.69692 R14 1.85488 -0.01025 0.00000 -0.00660 -0.00660 1.84828 R15 2.71011 -0.00651 0.00000 -0.00472 -0.00472 2.70539 R16 2.70906 -0.00533 0.00000 -0.00373 -0.00373 2.70533 R17 2.47283 0.04999 0.00000 0.02955 0.02955 2.50239 R18 1.76791 0.08428 0.00000 0.05097 0.05097 1.81888 R19 1.76768 0.08418 0.00000 0.05090 0.05090 1.81858 R20 2.71558 0.00052 0.00000 0.00036 0.00036 2.71595 R21 2.54480 0.02657 0.00000 0.01686 0.01687 2.56166 R22 2.55460 0.03288 0.00000 0.02050 0.02049 2.57509 R23 2.53046 0.04041 0.00000 0.02495 0.02495 2.55541 R24 2.54131 -0.02667 0.00000 -0.01699 -0.01700 2.52431 R25 2.57090 -0.02385 0.00000 -0.01516 -0.01516 2.55573 R26 2.57254 -0.01194 0.00000 -0.00796 -0.00793 2.56462 R27 2.56776 -0.02752 0.00000 -0.01751 -0.01751 2.55025 R28 2.56806 -0.02853 0.00000 -0.01850 -0.01847 2.54960 R29 2.92183 -0.01377 0.00000 -0.01041 -0.01041 2.91142 R30 2.06870 0.00380 0.00000 0.00275 0.00275 2.07144 R31 2.06947 0.00239 0.00000 0.00173 0.00173 2.07119 R32 2.91344 -0.00138 0.00000 -0.00099 -0.00098 2.91245 R33 2.07529 0.00090 0.00000 0.00065 0.00065 2.07594 R34 2.93058 0.00100 0.00000 0.00084 0.00084 2.93142 R35 2.07265 0.00292 0.00000 0.00211 0.00211 2.07475 R36 2.91059 -0.00655 0.00000 -0.00478 -0.00478 2.90581 R37 2.06895 0.00332 0.00000 0.00240 0.00240 2.07135 R38 2.06438 0.00103 0.00000 0.00074 0.00074 2.06512 R39 2.06633 -0.00103 0.00000 -0.00074 -0.00074 2.06558 R40 2.66029 0.00434 0.00000 0.00333 0.00329 2.66358 R41 2.63751 0.00478 0.00000 0.00389 0.00386 2.64137 R42 1.93210 0.04963 0.00000 0.03348 0.03348 1.96559 R43 1.92759 0.05325 0.00000 0.03583 0.03583 1.96342 A1 1.93985 -0.02558 0.00000 -0.02158 -0.02185 1.91800 A2 1.92379 -0.00216 0.00000 -0.00275 -0.00318 1.92061 A3 1.88094 0.00584 0.00000 0.00548 0.00550 1.88643 A4 1.93357 -0.02285 0.00000 -0.01893 -0.01921 1.91436 A5 1.90922 0.01975 0.00000 0.01654 0.01665 1.92587 A6 1.87449 0.02800 0.00000 0.02380 0.02381 1.89831 A7 1.89379 -0.01453 0.00000 -0.01243 -0.01257 1.88122 A8 1.94335 -0.03539 0.00000 -0.02904 -0.02912 1.91423 A9 1.95723 0.00519 0.00000 0.00424 0.00436 1.96158 A10 1.88982 0.00744 0.00000 0.00541 0.00506 1.89488 A11 1.86920 0.01666 0.00000 0.01452 0.01439 1.88359 A12 1.90774 0.02245 0.00000 0.01878 0.01868 1.92642 A13 2.24159 0.04378 0.00000 0.03386 0.03386 2.27546 A14 2.23515 0.00634 0.00000 0.00490 0.00490 2.24005 A15 2.11025 0.00448 0.00000 0.00373 0.00373 2.11398 A16 2.09996 0.01283 0.00000 0.01067 0.01067 2.11063 A17 2.10258 -0.00155 0.00000 -0.00129 -0.00129 2.10130 A18 1.82283 0.01029 0.00000 0.00856 0.00856 1.83139 A19 1.88064 -0.00878 0.00000 -0.00721 -0.00721 1.87342 A20 2.09533 -0.00172 0.00000 -0.00143 -0.00143 2.09390 A21 2.10023 0.00042 0.00000 0.00035 0.00035 2.10058 A22 2.08760 0.00130 0.00000 0.00108 0.00108 2.08868 A23 2.22952 -0.00330 0.00000 -0.00267 -0.00267 2.22686 A24 2.21487 -0.00375 0.00000 -0.00302 -0.00302 2.21185 A25 1.83868 0.00705 0.00000 0.00569 0.00569 1.84436 A26 1.84030 -0.00718 0.00000 -0.00602 -0.00605 1.83425 A27 2.13568 -0.01768 0.00000 -0.01419 -0.01416 2.12152 A28 2.09947 -0.04207 0.00000 -0.03326 -0.03321 2.06627 A29 1.98046 -0.01006 0.00000 -0.00797 -0.00797 1.97249 A30 1.91111 0.00341 0.00000 0.00263 0.00262 1.91373 A31 1.92012 0.00407 0.00000 0.00336 0.00337 1.92349 A32 1.88905 0.00014 0.00000 -0.00010 -0.00011 1.88894 A33 1.86683 0.00402 0.00000 0.00329 0.00330 1.87012 A34 1.89398 -0.00140 0.00000 -0.00106 -0.00106 1.89292 A35 1.92797 -0.00525 0.00000 -0.00427 -0.00428 1.92369 A36 1.80858 0.00614 0.00000 0.00492 0.00492 1.81351 A37 1.89672 0.00067 0.00000 0.00064 0.00062 1.89734 A38 2.02221 -0.00138 0.00000 -0.00107 -0.00106 2.02115 A39 1.91524 -0.00302 0.00000 -0.00287 -0.00287 1.91236 A40 1.88749 0.00350 0.00000 0.00322 0.00322 1.89071 A41 1.95443 -0.00749 0.00000 -0.00629 -0.00629 1.94814 A42 1.83716 0.00680 0.00000 0.00557 0.00557 1.84272 A43 1.87666 0.00128 0.00000 0.00127 0.00128 1.87794 A44 1.96334 0.00015 0.00000 0.00022 0.00023 1.96357 A45 1.89747 0.00390 0.00000 0.00323 0.00323 1.90071 A46 1.93280 -0.00479 0.00000 -0.00411 -0.00411 1.92868 A47 1.93831 0.00628 0.00000 0.00523 0.00522 1.94353 A48 1.98160 -0.00589 0.00000 -0.00521 -0.00520 1.97641 A49 1.85648 0.00339 0.00000 0.00325 0.00325 1.85973 A50 1.82777 -0.00433 0.00000 -0.00353 -0.00353 1.82424 A51 1.96409 -0.00233 0.00000 -0.00213 -0.00214 1.96196 A52 1.89784 0.00257 0.00000 0.00211 0.00210 1.89995 A53 1.80767 -0.00159 0.00000 -0.00120 -0.00119 1.80647 A54 1.95824 0.00339 0.00000 0.00276 0.00276 1.96100 A55 1.93774 -0.00359 0.00000 -0.00310 -0.00310 1.93464 A56 1.96846 -0.00170 0.00000 -0.00144 -0.00144 1.96702 A57 1.91186 0.00212 0.00000 0.00165 0.00165 1.91351 A58 1.88005 0.00120 0.00000 0.00116 0.00116 1.88121 A59 2.08604 -0.00058 0.00000 -0.00072 -0.00070 2.08534 A60 2.13520 0.00179 0.00000 0.00111 0.00114 2.13634 A61 2.06193 -0.00121 0.00000 -0.00039 -0.00044 2.06149 A62 2.29386 -0.00645 0.00000 -0.00559 -0.00558 2.28828 A63 1.88459 -0.02160 0.00000 -0.01611 -0.01609 1.86850 A64 2.10474 0.02806 0.00000 0.02171 0.02167 2.12641 A65 2.31217 -0.00279 0.00000 -0.00285 -0.00281 2.30936 A66 1.89799 0.01632 0.00000 0.01261 0.01264 1.91064 A67 2.07301 -0.01353 0.00000 -0.00976 -0.00983 2.06318 A68 1.96305 0.00542 0.00000 0.00385 0.00383 1.96688 A69 2.18133 -0.00796 0.00000 -0.00629 -0.00628 2.17504 A70 2.13880 0.00255 0.00000 0.00245 0.00246 2.14126 A71 2.09135 0.04644 0.00000 0.03590 0.03596 2.12732 A72 2.09563 -0.02308 0.00000 -0.01784 -0.01787 2.07776 A73 2.09620 -0.02336 0.00000 -0.01807 -0.01810 2.07811 D1 -1.02081 0.01856 0.00000 0.01567 0.01556 -1.00525 D2 1.12994 -0.02989 0.00000 -0.02542 -0.02533 1.10461 D3 -3.11262 0.00583 0.00000 0.00473 0.00475 -3.10787 D4 2.89684 -0.01334 0.00000 -0.01175 -0.01146 2.88537 D5 0.75171 0.02354 0.00000 0.02031 0.02005 0.77176 D6 -1.31144 -0.00931 0.00000 -0.00774 -0.00777 -1.31921 D7 0.88934 0.02347 0.00000 0.01999 0.01995 0.90929 D8 3.04374 -0.02645 0.00000 -0.02253 -0.02241 3.02133 D9 -1.15529 0.00157 0.00000 0.00126 0.00118 -1.15412 D10 -3.12396 -0.01163 0.00000 -0.01014 -0.00993 -3.13389 D11 1.08103 0.00967 0.00000 0.00850 0.00831 1.08934 D12 -1.06286 0.00272 0.00000 0.00234 0.00232 -1.06053 D13 -1.06321 0.01840 0.00000 0.01541 0.01540 -1.04781 D14 1.04837 -0.02844 0.00000 -0.02372 -0.02380 1.02457 D15 3.10378 0.01074 0.00000 0.00895 0.00904 3.11282 D16 -2.98968 -0.00826 0.00000 -0.00698 -0.00687 -2.99655 D17 1.21294 0.02601 0.00000 0.02220 0.02225 1.23519 D18 -0.81766 -0.01012 0.00000 -0.00827 -0.00843 -0.82609 D19 -3.03785 -0.00271 0.00000 -0.00246 -0.00246 -3.04032 D20 1.13277 0.00144 0.00000 0.00116 0.00117 1.13394 D21 -0.94731 -0.00141 0.00000 -0.00120 -0.00121 -0.94852 D22 -1.05348 -0.00331 0.00000 -0.00288 -0.00289 -1.05637 D23 -3.10765 0.00176 0.00000 0.00146 0.00146 -3.10618 D24 1.08904 -0.00023 0.00000 -0.00027 -0.00026 1.08878 D25 -2.88396 -0.00048 0.00000 -0.00040 -0.00040 -2.88435 D26 -0.70719 -0.00123 0.00000 -0.00099 -0.00099 -0.70819 D27 1.29723 0.00601 0.00000 0.00534 0.00534 1.30257 D28 2.71147 0.00181 0.00000 0.00155 0.00155 2.71301 D29 0.57293 0.00153 0.00000 0.00130 0.00131 0.57423 D30 -1.48842 0.00301 0.00000 0.00263 0.00263 -1.48580 D31 0.11776 -0.00217 0.00000 -0.00203 -0.00202 0.11574 D32 -3.02931 -0.00166 0.00000 -0.00155 -0.00155 -3.03087 D33 -3.01572 -0.00221 0.00000 -0.00206 -0.00206 -3.01778 D34 0.12039 -0.00170 0.00000 -0.00158 -0.00159 0.11880 D35 0.96242 0.00426 0.00000 0.00373 0.00372 0.96615 D36 -1.08674 0.00109 0.00000 0.00121 0.00121 -1.08553 D37 3.05330 -0.00012 0.00000 0.00002 0.00002 3.05332 D38 -2.16033 0.00420 0.00000 0.00367 0.00367 -2.15667 D39 2.07369 0.00103 0.00000 0.00115 0.00115 2.07484 D40 -0.06946 -0.00018 0.00000 -0.00004 -0.00004 -0.06949 D41 0.03101 0.00043 0.00000 0.00041 0.00041 0.03142 D42 -3.10861 -0.00090 0.00000 -0.00082 -0.00081 -3.10942 D43 -3.12620 0.00041 0.00000 0.00040 0.00039 -3.12581 D44 0.01736 -0.00092 0.00000 -0.00083 -0.00082 0.01654 D45 3.11025 0.00072 0.00000 0.00070 0.00070 3.11095 D46 -0.02767 0.00023 0.00000 0.00022 0.00023 -0.02745 D47 -0.01590 0.00073 0.00000 0.00071 0.00071 -0.01519 D48 3.12936 0.00024 0.00000 0.00024 0.00024 3.12960 D49 -3.14127 0.00009 0.00000 0.00009 0.00009 -3.14118 D50 0.00371 0.00013 0.00000 0.00011 0.00011 0.00381 D51 0.00759 -0.00058 0.00000 -0.00054 -0.00054 0.00705 D52 -3.13757 -0.00013 0.00000 -0.00010 -0.00010 -3.13767 D53 3.12164 0.00099 0.00000 0.00094 0.00093 3.12258 D54 -0.01469 0.00050 0.00000 0.00048 0.00048 -0.01421 D55 -0.00131 -0.00070 0.00000 -0.00064 -0.00063 -0.00194 D56 -3.14115 -0.00037 0.00000 -0.00034 -0.00033 -3.14149 D57 3.13664 -0.00049 0.00000 -0.00047 -0.00048 3.13616 D58 -0.00713 0.00093 0.00000 0.00085 0.00085 -0.00628 D59 0.01250 -0.00012 0.00000 -0.00012 -0.00012 0.01238 D60 -3.13084 -0.00045 0.00000 -0.00042 -0.00042 -3.13126 D61 1.08174 0.00038 0.00000 0.00060 0.00059 1.08233 D62 -3.13644 0.00404 0.00000 0.00354 0.00354 -3.13290 D63 -0.98927 0.00082 0.00000 0.00076 0.00075 -0.98852 D64 -3.07653 -0.00178 0.00000 -0.00137 -0.00137 -3.07790 D65 -1.01152 0.00188 0.00000 0.00157 0.00158 -1.00995 D66 1.13564 -0.00134 0.00000 -0.00121 -0.00121 1.13443 D67 -1.03889 -0.00125 0.00000 -0.00094 -0.00094 -1.03983 D68 1.02612 0.00241 0.00000 0.00200 0.00201 1.02812 D69 -3.10991 -0.00081 0.00000 -0.00078 -0.00078 -3.11068 D70 0.54185 0.00307 0.00000 0.00249 0.00249 0.54434 D71 2.66982 0.00183 0.00000 0.00148 0.00149 2.67131 D72 -1.50855 0.00318 0.00000 0.00268 0.00269 -1.50586 D73 2.65634 0.00008 0.00000 0.00003 0.00003 2.65637 D74 -1.49887 -0.00115 0.00000 -0.00097 -0.00097 -1.49984 D75 0.60595 0.00019 0.00000 0.00023 0.00023 0.60617 D76 -1.46915 -0.00209 0.00000 -0.00195 -0.00195 -1.47111 D77 0.65882 -0.00333 0.00000 -0.00295 -0.00296 0.65586 D78 2.76364 -0.00198 0.00000 -0.00175 -0.00176 2.76188 D79 -2.34705 0.00359 0.00000 0.00327 0.00328 -2.34377 D80 -0.20150 -0.00273 0.00000 -0.00231 -0.00231 -0.20381 D81 1.85705 -0.00349 0.00000 -0.00304 -0.00303 1.85402 D82 1.80334 0.00821 0.00000 0.00720 0.00720 1.81054 D83 -2.33430 0.00189 0.00000 0.00162 0.00161 -2.33269 D84 -0.27575 0.00113 0.00000 0.00089 0.00089 -0.27486 D85 -0.32390 0.00653 0.00000 0.00584 0.00584 -0.31806 D86 1.82164 0.00021 0.00000 0.00026 0.00025 1.82190 D87 -2.40299 -0.00055 0.00000 -0.00047 -0.00047 -2.40345 D88 1.91319 0.00264 0.00000 0.00209 0.00209 1.91528 D89 -0.20794 0.00048 0.00000 0.00029 0.00029 -0.20765 D90 -2.30161 -0.00139 0.00000 -0.00138 -0.00137 -2.30298 D91 -0.20408 0.00118 0.00000 0.00099 0.00099 -0.20310 D92 -2.32521 -0.00098 0.00000 -0.00080 -0.00081 -2.32602 D93 1.86430 -0.00285 0.00000 -0.00247 -0.00248 1.86183 D94 -2.30724 0.00498 0.00000 0.00436 0.00437 -2.30288 D95 1.85481 0.00282 0.00000 0.00257 0.00257 1.85738 D96 -0.23885 0.00096 0.00000 0.00090 0.00090 -0.23795 D97 0.02855 -0.00050 0.00000 -0.00047 -0.00048 0.02807 D98 -3.11670 -0.00049 0.00000 -0.00045 -0.00046 -3.11716 D99 -3.11845 0.00000 0.00000 -0.00001 -0.00001 -3.11847 D100 0.01948 0.00001 0.00000 0.00001 0.00000 0.01949 D101 -0.01356 0.00051 0.00000 0.00047 0.00047 -0.01309 D102 3.13088 0.00053 0.00000 0.00047 0.00047 3.13135 D103 3.12975 -0.00061 0.00000 -0.00057 -0.00058 3.12917 D104 -0.00899 -0.00059 0.00000 -0.00057 -0.00058 -0.00957 Item Value Threshold Converged? Maximum Force 0.197311 0.002500 NO RMS Force 0.036849 0.001667 NO Maximum Displacement 0.201454 0.010000 NO RMS Displacement 0.048299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.733720 0.000000 3 O 1.506912 1.504846 0.000000 4 O 1.497767 3.242780 2.459690 0.000000 5 O 1.491557 3.284981 2.456861 2.443987 0.000000 6 O 3.900464 1.490662 2.420141 4.533108 4.542292 7 O 3.269928 1.490356 2.448694 3.064486 3.992288 8 O 5.910007 7.601643 7.007813 4.568725 6.385241 9 O 4.299033 4.871956 4.891373 2.921486 4.699269 10 O 1.459915 3.877395 2.401660 2.427973 2.399388 11 O 3.292895 1.458038 2.462111 3.905917 3.162407 12 N 9.494725 8.598827 9.546346 8.700000 9.168663 13 N 6.479534 6.487499 6.889519 5.210398 6.650654 14 N 8.262384 7.653477 8.397233 7.130296 8.362916 15 N 7.925257 7.481319 8.208079 7.243632 7.363077 16 N 6.108500 6.258810 6.656774 5.211068 5.714662 17 C 2.573347 4.479939 3.770855 1.360381 3.008691 18 C 5.715949 6.203115 6.309361 4.309939 6.057183 19 C 3.881807 5.202756 4.793360 2.421392 4.417677 20 C 5.135933 6.659717 6.215202 3.784073 5.417096 21 C 6.106904 7.139845 7.000906 4.728320 6.278577 22 C 8.336966 7.691803 8.511864 7.505844 7.997911 23 C 6.591449 6.481355 6.993482 5.517332 6.473407 24 C 7.725509 7.218952 7.943521 6.713013 7.604565 25 C 7.560731 7.224731 7.791348 6.297531 7.825679 26 C 6.861365 6.797221 7.322715 6.180663 6.238846 27 H 2.113653 3.497736 2.721499 3.298764 0.913443 28 H 4.111170 2.105284 3.299111 3.822187 4.673945 29 H 4.198829 2.112531 2.721467 4.740891 5.071804 30 H 5.480446 7.423086 6.653942 4.257627 6.016980 31 H 10.035926 9.114376 10.083617 9.333621 9.592208 32 H 9.886405 8.869309 9.864026 9.027834 9.688839 33 H 2.912963 5.225875 4.262972 2.013710 3.392035 34 H 2.854560 4.668061 4.091195 2.020389 2.712668 35 H 6.159393 6.574651 6.660415 4.696307 6.719072 36 H 4.134286 5.356649 4.892122 2.666916 4.978498 37 H 5.110963 6.889394 6.347970 3.956380 5.130886 38 H 7.094206 8.133220 7.985216 5.679474 7.328135 39 H 6.329641 7.349913 7.266431 5.085014 6.242651 40 H 7.975972 7.641237 8.166808 6.648429 8.404752 41 H 6.810408 6.930413 7.356699 6.298840 5.983349 6 7 8 9 10 6 O 0.000000 7 O 2.420362 0.000000 8 O 8.865881 6.839231 0.000000 9 O 6.176517 3.857372 3.501042 0.000000 10 O 4.736541 4.495685 6.182547 5.331127 0.000000 11 O 2.384439 2.420790 8.141292 5.238261 4.554397 12 N 9.555066 7.688773 9.158136 6.480295 10.892170 13 N 7.690998 5.297423 4.735334 2.353172 7.626376 14 N 8.655824 6.403799 6.892487 4.449165 9.528526 15 N 8.650779 6.808957 7.933732 5.355700 9.281090 16 N 7.611964 5.513369 5.623755 3.191510 7.359220 17 C 5.839782 4.147443 3.430742 2.459355 3.225439 18 C 7.454712 5.065766 3.368643 1.431629 6.687511 19 C 6.510907 4.428722 2.460794 1.431599 4.583332 20 C 8.014729 5.911381 1.427151 2.376710 5.693180 21 C 8.490433 6.195919 2.476501 2.342099 6.898352 22 C 8.774923 6.796925 7.941223 5.284619 9.706978 23 C 7.731903 5.465725 5.563781 2.988228 7.846558 24 C 8.330865 6.145434 6.817593 4.207570 9.041163 25 C 8.273077 5.906702 5.714887 3.487942 8.724211 26 C 8.094761 6.215533 6.895763 4.471561 8.158286 27 H 4.576313 4.468502 7.271361 5.570379 2.751062 28 H 2.788320 0.913168 7.260589 4.040633 5.386379 29 H 0.915406 2.718993 8.939805 6.417614 4.851155 30 H 8.655147 6.810115 0.978068 3.874823 5.548551 31 H 10.054480 8.314002 9.908872 7.246198 11.444612 32 H 9.746791 7.850555 9.376905 6.700051 11.278844 33 H 6.502945 5.032401 3.241858 3.381410 3.047823 34 H 6.118062 4.458843 3.878779 2.678612 3.667580 35 H 7.704818 5.327009 3.360333 2.065262 7.022352 36 H 6.510157 4.493060 2.501462 2.050684 4.650576 37 H 8.305776 6.339167 2.032153 3.041234 5.605317 38 H 9.444148 7.119592 2.551881 3.278877 7.801062 39 H 8.760347 6.513491 3.267437 2.821818 7.199123 40 H 8.601691 6.243359 5.752959 3.884630 9.055689 41 H 8.255145 6.559528 7.212883 4.989481 8.057016 11 12 13 14 15 11 O 0.000000 12 N 8.022691 0.000000 13 N 6.584429 4.609429 0.000000 14 N 7.587555 3.031949 2.246292 0.000000 15 N 6.754324 2.312002 4.043819 3.681400 0.000000 16 N 5.841719 4.100972 2.462608 3.524004 2.365707 17 C 4.919430 8.474960 4.715580 6.831757 6.900217 18 C 6.515439 6.011895 1.437217 3.630100 5.169068 19 C 5.720579 7.818295 3.577300 5.772944 6.521457 20 C 7.023377 7.960182 3.703024 5.930621 6.599826 21 C 7.367231 6.729177 2.523736 4.629755 5.592912 22 C 7.150882 1.324205 3.535713 2.526208 1.352437 23 C 6.274560 3.639799 1.355574 2.245537 2.707969 24 C 6.935545 2.395962 2.214235 1.352266 2.369054 25 C 7.370614 4.279963 1.362679 1.335809 4.436574 26 C 6.108878 3.563647 3.630997 4.059391 1.357137 27 H 3.172911 9.660051 7.446142 9.062339 7.823830 28 H 2.661031 7.053790 5.077957 5.884801 6.380245 29 H 3.244418 10.102967 7.991044 8.984289 9.293263 30 H 8.024474 9.856076 5.455991 7.660859 8.517059 31 H 8.408907 0.962509 5.467165 3.988159 2.497035 32 H 8.410469 0.962351 4.705681 2.772582 3.185469 33 H 5.735857 9.482176 5.596886 7.776770 7.857333 34 H 4.774390 7.993451 4.638656 6.688472 6.218053 35 H 7.084064 6.635060 2.080888 3.924631 6.078032 36 H 6.120954 8.478233 4.076584 6.177752 7.383374 37 H 7.093660 8.214950 4.332482 6.518682 6.605198 38 H 8.417320 7.138376 3.029759 4.872779 6.226766 39 H 7.362549 6.237865 2.660306 4.583425 4.879660 40 H 7.955882 5.121608 2.132919 2.089720 5.465806 41 H 6.104125 4.382254 4.506293 5.096877 2.071370 16 17 18 19 20 16 N 0.000000 17 C 4.665541 0.000000 18 C 3.122148 3.655757 0.000000 19 C 4.215937 1.540656 2.306657 0.000000 20 C 4.257555 2.570883 2.417963 1.551239 0.000000 21 C 3.409575 3.681018 1.541204 2.442744 1.537688 22 C 2.777569 7.207336 4.873313 6.581382 6.701078 23 C 1.349534 5.047216 2.506001 4.235373 4.336055 24 C 2.401018 6.371068 3.620253 5.532936 5.664742 25 C 3.498657 5.933271 2.502992 4.717165 4.871538 26 C 1.349189 5.731879 4.455544 5.479813 5.518109 27 H 6.357888 3.914454 6.925012 5.330881 6.307709 28 H 5.340886 4.768281 5.086750 4.860534 6.273013 29 H 8.156006 6.078911 7.668080 6.671385 8.209532 30 H 6.163827 3.159516 4.056760 2.583126 1.926826 31 H 4.638699 9.112804 6.840587 8.555969 8.672890 32 H 4.679618 8.845676 6.139934 8.074309 8.255290 33 H 5.581822 1.096161 4.409940 2.152144 2.772616 34 H 4.039209 1.096028 3.791953 2.137934 2.764084 35 H 4.168410 4.151216 1.098540 2.661476 2.838300 36 H 5.139555 2.162171 2.741702 1.097913 2.192019 37 H 4.285069 2.612274 3.235843 2.214573 1.096110 38 H 4.228739 4.618670 2.202460 3.295730 2.203586 39 H 2.753438 4.001884 2.183827 3.076420 2.165386 40 H 4.475740 6.314449 2.828795 4.975147 5.136197 41 H 2.064437 5.829413 5.140557 5.819222 5.819458 21 22 23 24 25 21 C 0.000000 22 C 5.526059 0.000000 23 C 3.209789 2.408966 0.000000 24 C 4.429899 1.409508 1.397753 0.000000 25 C 3.622958 3.529235 2.166239 2.133967 0.000000 26 C 4.691919 2.364717 2.317953 2.728275 4.421497 27 H 7.151762 8.532535 7.178903 8.250635 8.601169 28 H 6.340797 6.265246 5.175132 5.667739 5.529124 29 H 8.735658 9.328246 8.173434 8.779245 8.513705 30 H 3.283844 8.609818 6.224363 7.526453 6.489268 31 H 7.471538 1.988319 4.395863 3.261788 5.221287 32 H 6.976711 1.991886 3.968895 2.593610 4.100690 33 H 4.161762 8.198036 5.992280 7.345660 6.811649 34 H 3.660319 6.698747 4.685216 6.028553 5.945726 35 H 2.155686 5.610262 3.371663 4.259028 2.621787 36 H 3.069670 7.302642 4.955683 6.150775 5.008481 37 H 2.157677 6.915757 4.677709 6.050413 5.595894 38 H 1.092812 6.027099 3.849023 4.880966 3.824304 39 H 1.093060 4.997525 2.866665 4.106909 3.840048 40 H 3.959868 4.500727 3.170502 3.133354 1.040143 41 H 5.189132 3.293676 3.258605 3.767203 5.405004 26 27 28 29 30 26 C 0.000000 27 H 6.738143 0.000000 28 H 5.954582 5.121257 0.000000 29 H 8.737635 5.164551 3.128877 0.000000 30 H 7.406295 6.875277 7.339383 8.698987 0.000000 31 H 3.849192 10.018777 7.676825 10.655117 10.587594 32 H 4.347062 10.212858 7.164724 10.230117 10.107395 33 H 6.641396 4.226681 5.726274 6.669939 2.683584 34 H 4.970241 3.577247 4.987479 6.502772 3.722546 35 H 5.479048 7.603514 5.350674 7.793896 4.069077 36 H 6.429327 5.878315 4.965796 6.518619 2.520258 37 H 5.404878 5.969426 6.742929 8.580066 2.245523 38 H 5.452382 8.208188 7.235271 9.637427 3.502982 39 H 3.910537 7.060762 6.613159 9.108611 3.986766 40 H 5.452508 9.209802 5.888216 8.737508 6.542825 41 H 1.038997 6.391382 6.385240 8.954767 7.632762 31 32 33 34 35 31 H 0.000000 32 H 1.664220 0.000000 33 H 10.114903 9.859926 0.000000 34 H 8.550326 8.467123 1.778636 0.000000 35 H 7.520576 6.619445 4.792252 4.526626 0.000000 36 H 9.270807 8.631639 2.502570 3.045759 2.647255 37 H 8.839462 8.622355 2.652851 2.461904 3.842684 38 H 7.902751 7.302541 4.965144 4.680019 2.395659 39 H 6.889157 6.610740 4.528610 3.669796 3.047662 40 H 6.077345 4.802012 7.121955 6.486498 2.516900 41 H 4.498903 5.233181 6.667248 4.931614 6.209980 36 37 38 39 40 36 H 0.000000 37 H 3.027546 0.000000 38 H 3.683931 2.834951 0.000000 39 H 3.914027 2.272604 1.765997 0.000000 40 H 5.050039 5.991952 3.963503 4.399964 0.000000 41 H 6.837476 5.516583 5.997947 4.321176 6.424876 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.490600 0.325550 0.614799 2 15 0 3.067589 -2.061864 -0.647951 3 8 0 3.877296 -0.867674 -0.220346 4 8 0 2.326825 1.030347 -0.011457 5 8 0 3.130074 -0.111430 1.994586 6 8 0 3.953141 -2.946074 -1.457916 7 8 0 1.930677 -1.617253 -1.502885 8 8 0 -0.354112 4.717717 -0.309995 9 8 0 -0.518118 1.236414 -0.643054 10 8 0 4.643360 1.218124 0.691009 11 8 0 2.577414 -2.835587 0.486490 12 7 0 -5.442496 -2.873933 0.278773 13 7 0 -2.794258 0.704893 -0.915243 14 7 0 -4.408182 -0.710575 -1.576702 15 7 0 -3.985509 -1.998578 1.846031 16 7 0 -2.549954 -0.179452 1.370077 17 6 0 1.509393 1.966184 0.542300 18 6 0 -1.812860 1.753527 -0.968319 19 6 0 0.332752 2.355563 -0.372862 20 6 0 -0.584434 3.431900 0.264798 21 6 0 -2.011746 2.909706 0.031182 22 6 0 -4.521152 -1.980255 0.604324 23 6 0 -3.067518 -0.120024 0.125152 24 6 0 -4.064680 -1.001654 -0.301593 25 6 0 -3.633032 0.322178 -1.918678 26 6 0 -3.023230 -1.116604 2.217465 27 1 0 3.692564 -0.638052 2.485150 28 1 0 1.280178 -2.208304 -1.750646 29 1 0 4.341386 -2.643472 -2.229710 30 1 0 0.585140 4.913907 -0.120442 31 1 0 -5.794924 -3.467441 0.949569 32 1 0 -5.758250 -2.938687 -0.627993 33 1 0 2.084537 2.872236 0.765567 34 1 0 1.080262 1.588377 1.477386 35 1 0 -1.779384 2.175211 -1.982150 36 1 0 0.730847 2.709308 -1.332965 37 1 0 -0.417805 3.537405 1.343018 38 1 0 -2.685078 3.680002 -0.352885 39 1 0 -2.427278 2.542459 0.973118 40 1 0 -3.676825 0.771243 -2.855866 41 1 0 -2.638818 -1.165768 3.181481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385163 0.1100710 0.0876477 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2958.3154278304 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.59898323 A.U. after 12 cycles Convg = 0.8904D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.115949681 RMS 0.022320248 Step number 2 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00293 0.00935 0.01202 0.01360 Eigenvalues --- 0.01809 0.02097 0.02169 0.02218 0.02220 Eigenvalues --- 0.02257 0.02297 0.02360 0.02387 0.02397 Eigenvalues --- 0.02520 0.02901 0.02901 0.02926 0.03431 Eigenvalues --- 0.04262 0.04639 0.04812 0.04949 0.05194 Eigenvalues --- 0.05255 0.05258 0.05330 0.05341 0.05441 Eigenvalues --- 0.05486 0.05526 0.05757 0.06068 0.06273 Eigenvalues --- 0.06791 0.07688 0.08338 0.08736 0.11819 Eigenvalues --- 0.12630 0.13022 0.13556 0.14093 0.14809 Eigenvalues --- 0.15145 0.15184 0.15488 0.15653 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16538 0.19016 0.20587 Eigenvalues --- 0.22112 0.22382 0.22493 0.22571 0.22625 Eigenvalues --- 0.23304 0.23635 0.24915 0.24994 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25443 0.25975 Eigenvalues --- 0.27394 0.27973 0.28044 0.33882 0.34039 Eigenvalues --- 0.34229 0.34259 0.34276 0.34417 0.34534 Eigenvalues --- 0.38068 0.38361 0.39776 0.39996 0.41702 Eigenvalues --- 0.43166 0.44032 0.44464 0.49358 0.50149 Eigenvalues --- 0.50867 0.51080 0.51862 0.52943 0.53095 Eigenvalues --- 0.55696 0.56481 0.57634 0.61100 0.62108 Eigenvalues --- 0.64909 0.77088 0.77273 0.80661 0.81419 Eigenvalues --- 0.91916 0.93883 0.96053 0.98278 0.99894 Eigenvalues --- 0.99972 1.005601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.56177 -1.56177 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.12177539 RMS(Int)= 0.00305965 Iteration 2 RMS(Cart)= 0.00768280 RMS(Int)= 0.00043833 Iteration 3 RMS(Cart)= 0.00002536 RMS(Int)= 0.00043818 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043818 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84765 0.11595 0.05230 -0.00299 0.04930 2.89696 R2 2.83037 0.08393 0.03675 0.00126 0.03800 2.86837 R3 2.81863 0.10338 0.04458 0.00004 0.04462 2.86325 R4 2.75884 0.03576 0.01854 -0.00669 0.01186 2.77070 R5 2.84375 0.11053 0.04944 -0.00181 0.04763 2.89138 R6 2.81694 0.11327 0.05005 -0.00382 0.04623 2.86318 R7 2.81637 0.10810 0.04673 -0.00092 0.04581 2.86218 R8 2.75529 0.03222 0.01647 -0.00554 0.01093 2.76623 R9 2.57075 0.04787 0.02286 0.00774 0.03060 2.60135 R10 1.72616 0.06331 0.03417 -0.00899 0.02518 1.75134 R11 1.72987 0.06496 0.03527 -0.00962 0.02565 1.75551 R12 1.72564 0.06274 0.03385 -0.00887 0.02498 1.75062 R13 2.69692 0.00331 0.00202 -0.00020 0.00182 2.69874 R14 1.84828 -0.00719 -0.00347 -0.00165 -0.00512 1.84316 R15 2.70539 -0.00492 -0.00248 -0.00405 -0.00652 2.69887 R16 2.70533 -0.00407 -0.00196 -0.00207 -0.00405 2.70128 R17 2.50239 0.03098 0.01554 0.00096 0.01650 2.51888 R18 1.81888 0.04843 0.02679 -0.00366 0.02314 1.84202 R19 1.81858 0.04835 0.02676 -0.00368 0.02307 1.84165 R20 2.71595 0.00060 0.00019 0.00060 0.00079 2.71674 R21 2.56166 0.01996 0.00887 0.00643 0.01531 2.57698 R22 2.57509 0.02156 0.01077 0.00232 0.01309 2.58818 R23 2.55541 0.02727 0.01312 0.00409 0.01719 2.57261 R24 2.52431 -0.02068 -0.00893 -0.00755 -0.01650 2.50781 R25 2.55573 -0.01540 -0.00797 -0.00164 -0.00964 2.54609 R26 2.56462 -0.00949 -0.00417 -0.00422 -0.00833 2.55629 R27 2.55025 -0.01749 -0.00920 -0.00125 -0.01043 2.53982 R28 2.54960 -0.01864 -0.00971 -0.00266 -0.01228 2.53732 R29 2.91142 -0.01178 -0.00547 -0.01055 -0.01602 2.89539 R30 2.07144 0.00235 0.00144 0.00010 0.00154 2.07299 R31 2.07119 0.00123 0.00091 -0.00057 0.00034 2.07153 R32 2.91245 -0.00108 -0.00052 -0.00058 -0.00109 2.91136 R33 2.07594 0.00084 0.00034 0.00074 0.00109 2.07703 R34 2.93142 0.00100 0.00044 0.00245 0.00289 2.93430 R35 2.07475 0.00227 0.00111 0.00125 0.00236 2.07712 R36 2.90581 -0.00480 -0.00251 -0.00089 -0.00339 2.90242 R37 2.07135 0.00250 0.00126 0.00124 0.00250 2.07384 R38 2.06512 0.00067 0.00039 0.00013 0.00052 2.06563 R39 2.06558 -0.00076 -0.00039 -0.00033 -0.00072 2.06486 R40 2.66358 0.00244 0.00173 0.00016 0.00181 2.66539 R41 2.64137 0.00264 0.00203 0.00074 0.00273 2.64410 R42 1.96559 0.03306 0.01760 0.00583 0.02344 1.98902 R43 1.96342 0.03580 0.01884 0.00683 0.02567 1.98909 A1 1.91800 -0.02139 -0.01148 -0.03594 -0.04958 1.86842 A2 1.92061 -0.00516 -0.00167 -0.02635 -0.03069 1.88992 A3 1.88643 0.00556 0.00289 0.01810 0.02149 1.90792 A4 1.91436 -0.02010 -0.01010 -0.03373 -0.04614 1.86822 A5 1.92587 0.01833 0.00875 0.03771 0.04702 1.97289 A6 1.89831 0.02366 0.01252 0.04171 0.05451 1.95282 A7 1.88122 -0.01363 -0.00661 -0.02981 -0.03770 1.84353 A8 1.91423 -0.02934 -0.01531 -0.04065 -0.05692 1.85732 A9 1.96158 0.00667 0.00229 0.01938 0.02236 1.98394 A10 1.89488 0.00348 0.00266 -0.01049 -0.00999 1.88489 A11 1.88359 0.01331 0.00757 0.02459 0.03189 1.91548 A12 1.92642 0.01945 0.00982 0.03553 0.04527 1.97170 A13 2.27546 0.02446 0.01780 -0.00736 0.01045 2.28590 A14 2.24005 -0.00106 0.00258 -0.01696 -0.01438 2.22567 A15 2.11398 -0.00255 0.00196 -0.02843 -0.02647 2.08751 A16 2.11063 0.00383 0.00561 -0.02138 -0.01577 2.09486 A17 2.10130 -0.00749 -0.00068 -0.03528 -0.03596 2.06534 A18 1.83139 0.00876 0.00450 0.01349 0.01798 1.84937 A19 1.87342 -0.00680 -0.00379 -0.00273 -0.00656 1.86686 A20 2.09390 -0.00162 -0.00075 -0.00313 -0.00388 2.09003 A21 2.10058 0.00034 0.00018 0.00044 0.00063 2.10120 A22 2.08868 0.00129 0.00057 0.00268 0.00325 2.09193 A23 2.22686 -0.00163 -0.00140 0.00094 -0.00046 2.22640 A24 2.21185 -0.00235 -0.00159 -0.00062 -0.00220 2.20965 A25 1.84436 0.00398 0.00299 -0.00034 0.00264 1.84700 A26 1.83425 -0.00546 -0.00318 -0.00550 -0.00875 1.82550 A27 2.12152 -0.01411 -0.00744 -0.01356 -0.02098 2.10053 A28 2.06627 -0.03283 -0.01746 -0.02635 -0.04365 2.02261 A29 1.97249 -0.00960 -0.00419 -0.01525 -0.01946 1.95303 A30 1.91373 0.00245 0.00137 -0.00672 -0.00545 1.90828 A31 1.92349 0.00299 0.00177 0.00197 0.00385 1.92733 A32 1.88894 0.00100 -0.00006 0.00198 0.00177 1.89071 A33 1.87012 0.00459 0.00173 0.01461 0.01635 1.88648 A34 1.89292 -0.00121 -0.00056 0.00453 0.00390 1.89682 A35 1.92369 -0.00404 -0.00225 -0.00708 -0.00932 1.91437 A36 1.81351 0.00467 0.00259 0.00549 0.00800 1.82150 A37 1.89734 0.00061 0.00033 0.00688 0.00699 1.90433 A38 2.02115 -0.00096 -0.00056 -0.00181 -0.00235 2.01880 A39 1.91236 -0.00309 -0.00151 -0.01531 -0.01680 1.89556 A40 1.89071 0.00333 0.00169 0.01385 0.01549 1.90620 A41 1.94814 -0.00601 -0.00331 -0.01174 -0.01499 1.93315 A42 1.84272 0.00533 0.00293 0.00910 0.01202 1.85474 A43 1.87794 0.00137 0.00067 0.01517 0.01591 1.89385 A44 1.96357 0.00013 0.00012 -0.00213 -0.00199 1.96157 A45 1.90071 0.00335 0.00170 0.00513 0.00681 1.90751 A46 1.92868 -0.00425 -0.00216 -0.01508 -0.01728 1.91140 A47 1.94353 0.00531 0.00274 0.00341 0.00587 1.94940 A48 1.97641 -0.00543 -0.00273 -0.02054 -0.02322 1.95319 A49 1.85973 0.00332 0.00171 0.02255 0.02434 1.88407 A50 1.82424 -0.00358 -0.00186 -0.00574 -0.00767 1.81657 A51 1.96196 -0.00225 -0.00112 -0.00806 -0.00920 1.95276 A52 1.89995 0.00232 0.00111 0.00706 0.00819 1.90814 A53 1.80647 -0.00106 -0.00063 0.00184 0.00125 1.80772 A54 1.96100 0.00275 0.00145 0.00119 0.00266 1.96366 A55 1.93464 -0.00325 -0.00163 -0.00803 -0.00970 1.92494 A56 1.96702 -0.00150 -0.00075 -0.00565 -0.00642 1.96060 A57 1.91351 0.00166 0.00087 0.00282 0.00368 1.91719 A58 1.88121 0.00122 0.00061 0.00726 0.00789 1.88910 A59 2.08534 -0.00064 -0.00037 -0.00135 -0.00165 2.08369 A60 2.13634 0.00042 0.00060 -0.00263 -0.00197 2.13437 A61 2.06149 0.00022 -0.00023 0.00400 0.00364 2.06513 A62 2.28828 -0.00614 -0.00293 -0.00938 -0.01233 2.27595 A63 1.86850 -0.01561 -0.00846 -0.00690 -0.01537 1.85312 A64 2.12641 0.02176 0.01139 0.01629 0.02760 2.15402 A65 2.30936 -0.00136 -0.00148 -0.00041 -0.00180 2.30756 A66 1.91064 0.01192 0.00665 0.00703 0.01373 1.92437 A67 2.06318 -0.01056 -0.00517 -0.00661 -0.01193 2.05125 A68 1.96688 0.00518 0.00201 0.00591 0.00788 1.97476 A69 2.17504 -0.00804 -0.00330 -0.01509 -0.01838 2.15667 A70 2.14126 0.00286 0.00129 0.00919 0.01049 2.15175 A71 2.12732 0.03552 0.01891 0.02630 0.04533 2.17265 A72 2.07776 -0.01804 -0.00939 -0.01512 -0.02458 2.05318 A73 2.07811 -0.01748 -0.00951 -0.01118 -0.02076 2.05735 D1 -1.00525 0.01648 0.00818 0.02706 0.03406 -0.97119 D2 1.10461 -0.02551 -0.01332 -0.05474 -0.06694 1.03767 D3 -3.10787 0.00343 0.00250 -0.00864 -0.00607 -3.11394 D4 2.88537 -0.01252 -0.00603 -0.03572 -0.03998 2.84539 D5 0.77176 0.02031 0.01054 0.04131 0.05029 0.82205 D6 -1.31921 -0.00767 -0.00409 -0.01248 -0.01677 -1.33598 D7 0.90929 0.01971 0.01049 0.03513 0.04458 0.95387 D8 3.02133 -0.02299 -0.01178 -0.04783 -0.05847 2.96286 D9 -1.15412 0.00185 0.00062 0.00362 0.00413 -1.14999 D10 -3.13389 -0.01045 -0.00522 -0.02664 -0.03053 3.11876 D11 1.08934 0.00948 0.00437 0.02560 0.02865 1.11798 D12 -1.06053 0.00111 0.00122 -0.00410 -0.00289 -1.06342 D13 -1.04781 0.01646 0.00809 0.03320 0.04079 -1.00702 D14 1.02457 -0.02415 -0.01251 -0.03759 -0.04991 0.97466 D15 3.11282 0.00867 0.00475 0.01303 0.01810 3.13092 D16 -2.99655 -0.00860 -0.00361 -0.01817 -0.02086 -3.01741 D17 1.23519 0.02237 0.01170 0.04674 0.05811 1.29330 D18 -0.82609 -0.00714 -0.00443 0.00260 -0.00243 -0.82853 D19 -3.04032 -0.00248 -0.00130 -0.01733 -0.01857 -3.05889 D20 1.13394 0.00093 0.00061 -0.00489 -0.00435 1.12959 D21 -0.94852 -0.00095 -0.00064 -0.00750 -0.00811 -0.95663 D22 -1.05637 -0.00296 -0.00152 -0.02178 -0.02340 -1.07978 D23 -3.10618 0.00157 0.00077 -0.00317 -0.00247 -3.10865 D24 1.08878 -0.00032 -0.00014 -0.01480 -0.01476 1.07403 D25 -2.88435 -0.00055 -0.00021 0.01394 0.01369 -2.87066 D26 -0.70819 -0.00105 -0.00052 0.01122 0.01060 -0.69759 D27 1.30257 0.00530 0.00281 0.03270 0.03552 1.33809 D28 2.71301 0.00152 0.00081 -0.01756 -0.01675 2.69626 D29 0.57423 0.00142 0.00069 -0.01400 -0.01325 0.56099 D30 -1.48580 0.00296 0.00138 -0.00855 -0.00728 -1.49308 D31 0.11574 -0.00210 -0.00106 -0.02341 -0.02445 0.09129 D32 -3.03087 -0.00162 -0.00082 -0.01758 -0.01842 -3.04929 D33 -3.01778 -0.00212 -0.00108 -0.02355 -0.02461 -3.04239 D34 0.11880 -0.00164 -0.00083 -0.01772 -0.01857 0.10023 D35 0.96615 0.00371 0.00196 0.04666 0.04855 1.01470 D36 -1.08553 0.00128 0.00063 0.04598 0.04662 -1.03891 D37 3.05332 0.00004 0.00001 0.04119 0.04121 3.09453 D38 -2.15667 0.00371 0.00193 0.04818 0.05008 -2.10659 D39 2.07484 0.00128 0.00061 0.04750 0.04814 2.12298 D40 -0.06949 0.00004 -0.00002 0.04271 0.04274 -0.02676 D41 0.03142 0.00042 0.00022 0.00651 0.00662 0.03803 D42 -3.10942 -0.00079 -0.00043 -0.00866 -0.00896 -3.11838 D43 -3.12581 0.00037 0.00021 0.00523 0.00531 -3.12050 D44 0.01654 -0.00083 -0.00043 -0.00994 -0.01027 0.00627 D45 3.11095 0.00069 0.00037 0.00952 0.00992 3.12086 D46 -0.02745 0.00022 0.00012 0.00301 0.00318 -0.02427 D47 -0.01519 0.00073 0.00038 0.01077 0.01119 -0.00400 D48 3.12960 0.00026 0.00013 0.00425 0.00445 3.13405 D49 -3.14118 0.00007 0.00005 0.00098 0.00096 -3.14022 D50 0.00381 0.00010 0.00006 0.00041 0.00044 0.00425 D51 0.00705 -0.00053 -0.00028 -0.00694 -0.00721 -0.00016 D52 -3.13767 -0.00009 -0.00005 -0.00062 -0.00055 -3.13822 D53 3.12258 0.00093 0.00049 0.01342 0.01382 3.13640 D54 -0.01421 0.00047 0.00025 0.00785 0.00804 -0.00618 D55 -0.00194 -0.00061 -0.00033 -0.00613 -0.00644 -0.00838 D56 -3.14149 -0.00034 -0.00018 -0.00431 -0.00443 3.13727 D57 3.13616 -0.00047 -0.00025 -0.00700 -0.00733 3.12883 D58 -0.00628 0.00086 0.00045 0.01007 0.01057 0.00429 D59 0.01238 -0.00013 -0.00006 -0.00309 -0.00306 0.00932 D60 -3.13126 -0.00041 -0.00022 -0.00491 -0.00507 -3.13633 D61 1.08233 0.00078 0.00031 0.09705 0.09729 1.17962 D62 -3.13290 0.00354 0.00186 0.09917 0.10102 -3.03189 D63 -0.98852 0.00060 0.00040 0.08216 0.08249 -0.90603 D64 -3.07790 -0.00164 -0.00072 0.08004 0.07930 -2.99860 D65 -1.00995 0.00112 0.00083 0.08216 0.08302 -0.92693 D66 1.13443 -0.00183 -0.00063 0.06516 0.06450 1.19893 D67 -1.03983 -0.00014 -0.00049 0.09402 0.09356 -0.94627 D68 1.02812 0.00262 0.00105 0.09614 0.09728 1.12540 D69 -3.11068 -0.00032 -0.00041 0.07913 0.07876 -3.03192 D70 0.54434 0.00237 0.00131 -0.00044 0.00093 0.54527 D71 2.67131 0.00137 0.00078 -0.00545 -0.00460 2.66671 D72 -1.50586 0.00254 0.00141 -0.00099 0.00048 -1.50538 D73 2.65637 0.00009 0.00002 -0.00645 -0.00643 2.64995 D74 -1.49984 -0.00091 -0.00051 -0.01146 -0.01196 -1.51180 D75 0.60617 0.00025 0.00012 -0.00700 -0.00688 0.59929 D76 -1.47111 -0.00203 -0.00103 -0.01692 -0.01800 -1.48911 D77 0.65586 -0.00303 -0.00156 -0.02194 -0.02354 0.63233 D78 2.76188 -0.00186 -0.00093 -0.01747 -0.01846 2.74342 D79 -2.34377 0.00354 0.00172 0.03768 0.03947 -2.30430 D80 -0.20381 -0.00232 -0.00121 0.01112 0.00993 -0.19388 D81 1.85402 -0.00286 -0.00159 0.01197 0.01048 1.86450 D82 1.81054 0.00734 0.00379 0.04736 0.05118 1.86172 D83 -2.33269 0.00148 0.00085 0.02079 0.02164 -2.31105 D84 -0.27486 0.00094 0.00047 0.02165 0.02219 -0.25266 D85 -0.31806 0.00600 0.00307 0.05311 0.05614 -0.26192 D86 1.82190 0.00013 0.00013 0.02655 0.02659 1.84849 D87 -2.40345 -0.00040 -0.00025 0.02740 0.02715 -2.37631 D88 1.91528 0.00210 0.00110 -0.01662 -0.01540 1.89988 D89 -0.20765 0.00025 0.00015 -0.01619 -0.01596 -0.22360 D90 -2.30298 -0.00146 -0.00072 -0.02363 -0.02427 -2.32725 D91 -0.20310 0.00103 0.00052 -0.00540 -0.00491 -0.20800 D92 -2.32602 -0.00082 -0.00043 -0.00497 -0.00546 -2.33148 D93 1.86183 -0.00253 -0.00130 -0.01241 -0.01377 1.84806 D94 -2.30288 0.00446 0.00230 0.00363 0.00598 -2.29689 D95 1.85738 0.00261 0.00135 0.00406 0.00543 1.86281 D96 -0.23795 0.00090 0.00047 -0.00338 -0.00288 -0.24083 D97 0.02807 -0.00049 -0.00025 -0.00752 -0.00781 0.02026 D98 -3.11716 -0.00049 -0.00024 -0.00689 -0.00722 -3.12438 D99 -3.11847 -0.00002 -0.00001 -0.00178 -0.00185 -3.12032 D100 0.01949 -0.00002 0.00000 -0.00115 -0.00127 0.01822 D101 -0.01309 0.00047 0.00024 0.00614 0.00635 -0.00674 D102 3.13135 0.00048 0.00025 0.00565 0.00591 3.13726 D103 3.12917 -0.00059 -0.00031 -0.00731 -0.00784 3.12133 D104 -0.00957 -0.00057 -0.00030 -0.00779 -0.00828 -0.01786 Item Value Threshold Converged? Maximum Force 0.115950 0.002500 NO RMS Force 0.022320 0.001667 NO Maximum Displacement 0.615108 0.010000 NO RMS Displacement 0.125076 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.786957 0.000000 3 O 1.533003 1.530051 0.000000 4 O 1.517877 3.230620 2.453320 0.000000 5 O 1.515169 3.284024 2.470487 2.438783 0.000000 6 O 3.938141 1.515128 2.426016 4.514370 4.567148 7 O 3.280268 1.514600 2.438226 2.985031 3.967835 8 O 5.918615 7.535451 6.974702 4.555121 6.422175 9 O 4.331408 4.831017 4.891353 2.937773 4.634878 10 O 1.466190 3.946206 2.446784 2.489084 2.470183 11 O 3.373714 1.463823 2.506451 3.916402 3.181388 12 N 9.602487 8.750108 9.682847 8.775040 9.106606 13 N 6.515642 6.468700 6.904372 5.225325 6.567242 14 N 8.297648 7.628870 8.410803 7.144089 8.252893 15 N 8.073999 7.728474 8.409592 7.351893 7.361137 16 N 6.235770 6.455683 6.821299 5.303858 5.717355 17 C 2.596947 4.464821 3.778055 1.376573 2.996522 18 C 5.741574 6.156176 6.302506 4.314823 5.997066 19 C 3.890103 5.144199 4.768312 2.411621 4.385604 20 C 5.151321 6.632319 6.206793 3.780505 5.426013 21 C 6.134035 7.121174 7.004899 4.733724 6.261775 22 C 8.442052 7.846446 8.647280 7.578069 7.942101 23 C 6.671567 6.567457 7.081913 5.573004 6.415050 24 C 7.797443 7.290181 8.021642 6.758073 7.524967 25 C 7.569836 7.140913 7.761924 6.288770 7.707447 26 C 7.028163 7.068950 7.544409 6.300354 6.279551 27 H 2.131212 3.484266 2.726343 3.301938 0.926767 28 H 4.136408 2.117573 3.300051 3.749141 4.656980 29 H 4.193425 2.137114 2.696986 4.684128 5.070308 30 H 5.510556 7.384502 6.643036 4.266918 6.103975 31 H 10.160313 9.306198 10.248103 9.423792 9.545047 32 H 9.984169 8.980939 9.977341 9.095007 9.614716 33 H 2.924864 5.227761 4.281509 2.024431 3.400345 34 H 2.877720 4.642643 4.091640 2.037157 2.686043 35 H 6.180461 6.478774 6.628294 4.698236 6.661988 36 H 4.109533 5.242898 4.820788 2.622030 4.930089 37 H 5.128661 6.898929 6.358397 3.957223 5.163651 38 H 7.112045 8.094705 7.973978 5.674840 7.313682 39 H 6.369670 7.371543 7.296825 5.102239 6.233737 40 H 7.942736 7.478313 8.075318 6.599197 8.260018 41 H 7.013693 7.274868 7.633079 6.448851 6.076809 6 7 8 9 10 6 O 0.000000 7 O 2.451046 0.000000 8 O 8.770360 6.664070 0.000000 9 O 6.150475 3.786364 3.498250 0.000000 10 O 4.779765 4.507690 6.234365 5.405566 0.000000 11 O 2.436639 2.483393 8.118050 5.173725 4.645728 12 N 9.794351 7.952301 9.130659 6.490535 10.999439 13 N 7.701001 5.298795 4.711157 2.343021 7.692211 14 N 8.673336 6.442737 6.871335 4.434935 9.593800 15 N 8.983693 7.148875 7.899799 5.379211 9.406940 16 N 7.861701 5.765208 5.572417 3.215198 7.466529 17 C 5.828569 4.063341 3.456081 2.437957 3.303390 18 C 7.418125 4.989608 3.344789 1.428178 6.751324 19 C 6.449459 4.294579 2.467775 1.429456 4.642787 20 C 7.977916 5.809030 1.428114 2.387060 5.735817 21 C 8.473968 6.130395 2.456702 2.346262 6.948943 22 C 9.009043 7.052483 7.906408 5.291338 9.807790 23 C 7.866494 5.611740 5.537281 3.000830 7.934041 24 C 8.461124 6.297476 6.786002 4.204426 9.124272 25 C 8.213567 5.849708 5.702527 3.465411 8.775095 26 C 8.437390 6.551675 6.846576 4.490101 8.293801 27 H 4.593475 4.449605 7.331692 5.507629 2.820106 28 H 2.822340 0.926386 7.059890 3.933872 5.413119 29 H 0.928978 2.722744 8.785173 6.382374 4.846648 30 H 8.578997 6.649145 0.975361 3.896345 5.619720 31 H 10.344739 8.623317 9.889254 7.266903 11.560721 32 H 9.939759 8.073333 9.352947 6.709210 11.386359 33 H 6.505242 4.950344 3.263951 3.362895 3.125433 34 H 6.107125 4.390896 3.970114 2.627602 3.736918 35 H 7.604476 5.174362 3.353399 2.067741 7.100834 36 H 6.379164 4.277602 2.484000 2.061336 4.694320 37 H 8.309589 6.281437 2.051788 3.051141 5.629472 38 H 9.400032 7.024038 2.517199 3.281881 7.845109 39 H 8.794735 6.508330 3.260913 2.819505 7.247493 40 H 8.444592 6.081597 5.731196 3.840608 9.075461 41 H 8.674795 6.955191 7.170033 5.025954 8.212819 11 12 13 14 15 11 O 0.000000 12 N 8.100967 0.000000 13 N 6.521562 4.611608 0.000000 14 N 7.489875 3.039612 2.250732 0.000000 15 N 6.971945 2.313987 4.039110 3.688111 0.000000 16 N 6.025894 4.126610 2.458020 3.545497 2.385240 17 C 4.915567 8.444997 4.674970 6.788088 6.880072 18 C 6.449246 6.016284 1.437635 3.631945 5.169068 19 C 5.671328 7.816365 3.562970 5.758557 6.523415 20 C 7.025958 7.953655 3.699824 5.933851 6.582084 21 C 7.360521 6.716004 2.521729 4.637613 5.561240 22 C 7.246591 1.332936 3.530682 2.534365 1.347335 23 C 6.314389 3.643296 1.363678 2.264985 2.697031 24 C 6.943208 2.403084 2.209186 1.361365 2.368112 25 C 7.226284 4.276495 1.369604 1.327075 4.431130 26 C 6.379991 3.554153 3.600746 4.041486 1.352731 27 H 3.171177 9.573409 7.355818 8.932604 7.808788 28 H 2.715510 7.343670 5.046449 5.893841 6.763802 29 H 3.299213 10.378659 8.007688 9.032583 9.634657 30 H 8.041226 9.855265 5.449538 7.654979 8.516727 31 H 8.533103 0.974752 5.479000 4.009134 2.500985 32 H 8.436535 0.974561 4.711079 2.775282 3.199161 33 H 5.751605 9.421054 5.546323 7.727172 7.785551 34 H 4.758365 7.900820 4.562535 6.596176 6.142594 35 H 6.966704 6.623112 2.069597 3.903476 6.067985 36 H 6.021137 8.501571 4.083989 6.184822 7.407005 37 H 7.147728 8.207403 4.331295 6.526768 6.582958 38 H 8.395278 7.123176 3.034840 4.890539 6.185350 39 H 7.399549 6.207422 2.645648 4.583247 4.824549 40 H 7.740812 5.137650 2.139585 2.098137 5.474900 41 H 6.474555 4.376510 4.489758 5.092881 2.063699 16 17 18 19 20 16 N 0.000000 17 C 4.634688 0.000000 18 C 3.113670 3.627624 0.000000 19 C 4.205746 1.532177 2.296583 0.000000 20 C 4.218803 2.563411 2.417287 1.552766 0.000000 21 C 3.355176 3.657002 1.540626 2.435274 1.535892 22 C 2.794315 7.171348 4.870764 6.572846 6.685283 23 C 1.344015 5.011857 2.513315 4.229939 4.325895 24 C 2.415659 6.329238 3.617022 5.519621 5.653797 25 C 3.504820 5.888183 2.508133 4.701494 4.881970 26 C 1.342691 5.715317 4.434454 5.474302 5.483026 27 H 6.358340 3.918469 6.866713 5.310889 6.334596 28 H 5.614837 4.677002 4.971116 4.704898 6.154408 29 H 8.395788 6.033317 7.620285 6.577899 8.126193 30 H 6.145700 3.228114 4.049641 2.615194 1.938274 31 H 4.668980 9.090048 6.854251 8.562486 8.672535 32 H 4.713289 8.819076 6.146894 8.074926 8.255213 33 H 5.494930 1.096977 4.376078 2.146641 2.728505 34 H 3.965328 1.096208 3.750783 2.142926 2.815879 35 H 4.157664 4.150175 1.099115 2.674955 2.859024 36 H 5.148727 2.160684 2.747682 1.099163 2.181638 37 H 4.238509 2.594131 3.238132 2.210379 1.097430 38 H 4.167124 4.598159 2.204035 3.288605 2.197674 39 H 2.665646 3.968342 2.176016 3.064601 2.166210 40 H 4.485812 6.254653 2.822548 4.941791 5.140558 41 H 2.057281 5.829780 5.131342 5.827274 5.787077 21 22 23 24 25 21 C 0.000000 22 C 5.502422 0.000000 23 C 3.193143 2.402377 0.000000 24 C 4.415174 1.410464 1.399197 0.000000 25 C 3.643454 3.522992 2.180393 2.127162 0.000000 26 C 4.633828 2.342460 2.277055 2.701096 4.392134 27 H 7.146508 8.457715 7.110829 8.154247 8.468214 28 H 6.252558 6.547861 5.320117 5.820771 5.421244 29 H 8.686474 9.586233 8.316045 8.932443 8.475092 30 H 3.275866 8.602767 6.222718 7.517986 6.487072 31 H 7.464757 2.004070 4.405455 3.279147 5.230358 32 H 6.971036 2.010175 3.981371 2.605229 4.094859 33 H 4.106708 8.126604 5.927109 7.280596 6.770396 34 H 3.664128 6.603754 4.601161 5.933282 5.860933 35 H 2.167095 5.594303 3.371322 4.240418 2.605805 36 H 3.065886 7.318356 4.973994 6.160977 5.013679 37 H 2.163119 6.898115 4.664148 6.040444 5.610530 38 H 1.093085 6.000680 3.833525 4.868443 3.861589 39 H 1.092677 4.954625 2.826245 4.076774 3.851807 40 H 3.983267 4.512389 3.192206 3.143322 1.052544 41 H 5.133388 3.278605 3.231439 3.753512 5.390871 26 27 28 29 30 26 C 0.000000 27 H 6.776292 0.000000 28 H 6.328942 5.110307 0.000000 29 H 9.070512 5.163157 3.147054 0.000000 30 H 7.395858 6.989398 7.158675 8.553370 0.000000 31 H 3.847505 9.945975 8.023129 10.981218 10.595768 32 H 4.345441 10.111642 7.399974 10.468039 10.107867 33 H 6.563737 4.258177 5.638711 6.631904 2.757477 34 H 4.910306 3.564467 4.912984 6.462071 3.866662 35 H 5.451211 7.546617 5.136693 7.683635 4.073476 36 H 6.440616 5.841200 4.724619 6.352262 2.511669 37 H 5.367126 6.024741 6.682267 8.529819 2.274962 38 H 5.379797 8.206945 7.112041 9.556673 3.471387 39 H 3.825742 7.063331 6.597297 9.110459 3.994087 40 H 5.433174 9.050610 5.657076 8.597999 6.522601 41 H 1.052582 6.488130 6.826928 9.353868 7.631321 31 32 33 34 35 31 H 0.000000 32 H 1.686953 0.000000 33 H 10.054694 9.811139 0.000000 34 H 8.464030 8.377191 1.781941 0.000000 35 H 7.519457 6.606647 4.805552 4.510964 0.000000 36 H 9.302753 8.657652 2.528746 3.051134 2.678990 37 H 8.836285 8.623251 2.561891 2.533288 3.864078 38 H 7.893174 7.296142 4.917540 4.694117 2.406761 39 H 6.863972 6.590246 4.448538 3.662788 3.048431 40 H 6.106521 4.814270 7.077828 6.396629 2.481017 41 H 4.494027 5.238789 6.591968 4.894282 6.197811 36 37 38 39 40 36 H 0.000000 37 H 3.009380 0.000000 38 H 3.678026 2.838046 0.000000 39 H 3.906770 2.283603 1.770974 0.000000 40 H 5.031147 6.004166 4.011807 4.421816 0.000000 41 H 6.860995 5.475000 5.923807 4.235120 6.419577 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.524180 0.329787 0.736298 2 15 0 3.120542 -2.043221 -0.668351 3 8 0 3.932080 -0.856382 -0.145019 4 8 0 2.353592 1.011391 0.051396 5 8 0 3.012586 -0.211992 2.055572 6 8 0 4.082092 -2.854592 -1.512574 7 8 0 2.063040 -1.466952 -1.586837 8 8 0 -0.337492 4.649064 -0.472557 9 8 0 -0.496936 1.158649 -0.643815 10 8 0 4.677196 1.216671 0.919879 11 8 0 2.560552 -2.884821 0.390375 12 7 0 -5.539764 -2.812963 0.317031 13 7 0 -2.759318 0.637529 -0.959740 14 7 0 -4.345949 -0.809983 -1.632870 15 7 0 -4.164559 -1.840446 1.903711 16 7 0 -2.664507 -0.056700 1.396299 17 6 0 1.460961 1.901387 0.604631 18 6 0 -1.770062 1.678346 -1.029505 19 6 0 0.348355 2.280387 -0.378238 20 6 0 -0.574795 3.399110 0.176142 21 6 0 -1.994826 2.876864 -0.087931 22 6 0 -4.615556 -1.906918 0.635841 23 6 0 -3.105037 -0.109292 0.127621 24 6 0 -4.086472 -1.005032 -0.310773 25 6 0 -3.535936 0.178579 -1.990296 26 6 0 -3.222542 -0.932503 2.247407 27 1 0 3.545251 -0.784654 2.552789 28 1 0 1.411869 -2.035930 -1.919149 29 1 0 4.514310 -2.459859 -2.233943 30 1 0 0.588597 4.882457 -0.274530 31 1 0 -5.936040 -3.365951 1.015109 32 1 0 -5.816327 -2.929924 -0.610117 33 1 0 1.992374 2.816475 0.893721 34 1 0 0.993865 1.469704 1.497459 35 1 0 -1.712558 2.038615 -2.066305 36 1 0 0.797563 2.610807 -1.325442 37 1 0 -0.436662 3.546307 1.254848 38 1 0 -2.642600 3.639281 -0.528323 39 1 0 -2.447529 2.543091 0.848872 40 1 0 -3.498557 0.570485 -2.966442 41 1 0 -2.903936 -0.915274 3.250463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2418005 0.1068767 0.0872447 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2946.4704212513 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2023.65902216 A.U. after 13 cycles Convg = 0.3983D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.085190763 RMS 0.015992370 Step number 3 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00234 0.00294 0.00923 0.01193 0.01359 Eigenvalues --- 0.01809 0.02095 0.02170 0.02218 0.02221 Eigenvalues --- 0.02257 0.02299 0.02361 0.02386 0.02398 Eigenvalues --- 0.02519 0.02895 0.02902 0.02922 0.03477 Eigenvalues --- 0.04325 0.04667 0.04834 0.05068 0.05254 Eigenvalues --- 0.05256 0.05297 0.05322 0.05330 0.05441 Eigenvalues --- 0.05475 0.05525 0.05852 0.06018 0.06187 Eigenvalues --- 0.06785 0.07637 0.08282 0.08743 0.11743 Eigenvalues --- 0.12501 0.14021 0.14165 0.14368 0.14715 Eigenvalues --- 0.14936 0.15181 0.15249 0.15357 0.15883 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16174 0.16612 0.19021 0.20534 Eigenvalues --- 0.22050 0.22078 0.22185 0.22325 0.22335 Eigenvalues --- 0.23593 0.23695 0.24799 0.24994 0.24997 Eigenvalues --- 0.24999 0.25000 0.25176 0.25536 0.25948 Eigenvalues --- 0.27424 0.27972 0.28041 0.33882 0.34040 Eigenvalues --- 0.34229 0.34261 0.34276 0.34416 0.34535 Eigenvalues --- 0.38082 0.38379 0.39776 0.39992 0.41698 Eigenvalues --- 0.43174 0.44028 0.44359 0.49267 0.50160 Eigenvalues --- 0.50881 0.51078 0.51645 0.52963 0.53306 Eigenvalues --- 0.55424 0.55881 0.57119 0.61100 0.61954 Eigenvalues --- 0.64798 0.70887 0.77127 0.77274 0.80694 Eigenvalues --- 0.91824 0.93884 0.96032 0.98260 0.99896 Eigenvalues --- 0.99962 1.018331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.746 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.22531 -2.22531 Cosine: 0.746 > 0.500 Length: 1.337 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.13188013 RMS(Int)= 0.00338600 Iteration 2 RMS(Cart)= 0.00772145 RMS(Int)= 0.00112459 Iteration 3 RMS(Cart)= 0.00003155 RMS(Int)= 0.00112454 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00112454 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89696 0.08519 0.06970 0.01923 0.08894 2.98589 R2 2.86837 0.06219 0.05372 0.01573 0.06946 2.93783 R3 2.86325 0.07682 0.06308 0.01888 0.08196 2.94522 R4 2.77070 0.01926 0.01676 -0.00930 0.00746 2.77816 R5 2.89138 0.08197 0.06734 0.02016 0.08750 2.97888 R6 2.86318 0.08187 0.06536 0.01518 0.08054 2.94372 R7 2.86218 0.08051 0.06477 0.01981 0.08458 2.94676 R8 2.76623 0.01791 0.01546 -0.00718 0.00828 2.77450 R9 2.60135 0.03639 0.04326 0.01626 0.05952 2.66086 R10 1.75134 0.04636 0.03560 0.01053 0.04612 1.79746 R11 1.75551 0.04619 0.03626 0.00710 0.04336 1.79887 R12 1.75062 0.04626 0.03531 0.01126 0.04657 1.79719 R13 2.69874 0.00022 0.00257 -0.00998 -0.00741 2.69134 R14 1.84316 -0.00458 -0.00723 0.00083 -0.00641 1.83676 R15 2.69887 -0.00286 -0.00922 0.00322 -0.00597 2.69289 R16 2.70128 -0.00276 -0.00573 -0.00036 -0.00620 2.69508 R17 2.51888 0.02099 0.02332 0.00108 0.02440 2.54329 R18 1.84202 0.03405 0.03271 0.00493 0.03764 1.87966 R19 1.84165 0.03394 0.03262 0.00472 0.03734 1.87899 R20 2.71674 0.00150 0.00112 0.00571 0.00683 2.72356 R21 2.57698 0.01502 0.02165 0.00691 0.02859 2.60557 R22 2.58818 0.01435 0.01850 0.00003 0.01854 2.60672 R23 2.57261 0.01889 0.02431 0.00253 0.02681 2.59941 R24 2.50781 -0.01423 -0.02333 -0.00225 -0.02561 2.48220 R25 2.54609 -0.00786 -0.01363 0.00944 -0.00427 2.54183 R26 2.55629 -0.00681 -0.01177 -0.00198 -0.01363 2.54266 R27 2.53982 -0.00898 -0.01474 0.01060 -0.00406 2.53576 R28 2.53732 -0.01047 -0.01736 0.00793 -0.00924 2.52808 R29 2.89539 -0.00793 -0.02265 -0.00066 -0.02331 2.87208 R30 2.07299 0.00169 0.00218 0.00054 0.00272 2.07570 R31 2.07153 0.00048 0.00048 -0.00226 -0.00178 2.06975 R32 2.91136 -0.00109 -0.00154 -0.00241 -0.00389 2.90747 R33 2.07703 0.00061 0.00153 0.00037 0.00191 2.07893 R34 2.93430 0.00148 0.00408 0.00521 0.00923 2.94354 R35 2.07712 0.00137 0.00334 -0.00087 0.00247 2.07959 R36 2.90242 -0.00272 -0.00480 0.00308 -0.00165 2.90077 R37 2.07384 0.00150 0.00353 -0.00107 0.00246 2.07631 R38 2.06563 0.00022 0.00073 -0.00142 -0.00069 2.06494 R39 2.06486 -0.00057 -0.00102 -0.00037 -0.00139 2.06347 R40 2.66539 0.00163 0.00255 -0.00050 0.00186 2.66725 R41 2.64410 0.00066 0.00386 -0.00544 -0.00167 2.64243 R42 1.98902 0.02262 0.03313 0.00190 0.03503 2.02405 R43 1.98909 0.02488 0.03629 0.00396 0.04025 2.02934 A1 1.86842 -0.01399 -0.07009 0.01952 -0.05596 1.81246 A2 1.88992 -0.00380 -0.04338 0.01247 -0.03740 1.85252 A3 1.90792 0.00340 0.03038 -0.00632 0.02517 1.93309 A4 1.86822 -0.01461 -0.06523 0.00193 -0.06873 1.79949 A5 1.97289 0.01206 0.06647 -0.00781 0.05994 2.03283 A6 1.95282 0.01491 0.07707 -0.01718 0.06063 2.01345 A7 1.84353 -0.00923 -0.05329 0.00810 -0.04849 1.79503 A8 1.85732 -0.01867 -0.08046 0.01864 -0.06445 1.79287 A9 1.98394 0.00509 0.03161 0.00544 0.03855 2.02249 A10 1.88489 0.00103 -0.01412 -0.00300 -0.02228 1.86262 A11 1.91548 0.00788 0.04508 -0.01429 0.03048 1.94596 A12 1.97170 0.01191 0.06400 -0.01322 0.05087 2.02257 A13 2.28590 0.01983 0.01477 0.02280 0.03757 2.32348 A14 2.22567 -0.00194 -0.02033 -0.01313 -0.03345 2.19222 A15 2.08751 -0.00207 -0.03742 -0.00962 -0.04705 2.04046 A16 2.09486 0.00045 -0.02230 -0.03284 -0.05513 2.03972 A17 2.06534 -0.00593 -0.05083 -0.01640 -0.06724 1.99810 A18 1.84937 0.00592 0.02543 0.00038 0.02581 1.87518 A19 1.86686 -0.00337 -0.00928 0.01650 0.00688 1.87374 A20 2.09003 -0.00114 -0.00548 -0.00076 -0.00625 2.08378 A21 2.10120 0.00018 0.00089 -0.00060 0.00028 2.10148 A22 2.09193 0.00096 0.00460 0.00132 0.00591 2.09784 A23 2.22640 -0.00064 -0.00065 0.00389 0.00323 2.22963 A24 2.20965 -0.00153 -0.00311 0.00043 -0.00269 2.20696 A25 1.84700 0.00216 0.00373 -0.00439 -0.00066 1.84635 A26 1.82550 -0.00300 -0.01237 0.00493 -0.00757 1.81792 A27 2.10053 -0.00887 -0.02966 0.00566 -0.02401 2.07652 A28 2.02261 -0.02106 -0.06171 0.00957 -0.05175 1.97086 A29 1.95303 -0.00702 -0.02751 -0.00665 -0.03421 1.91882 A30 1.90828 0.00215 -0.00770 0.01619 0.00852 1.91680 A31 1.92733 0.00184 0.00544 -0.01577 -0.01018 1.91715 A32 1.89071 0.00104 0.00250 0.01299 0.01520 1.90591 A33 1.88648 0.00298 0.02312 -0.00789 0.01490 1.90138 A34 1.89682 -0.00089 0.00551 0.00160 0.00677 1.90359 A35 1.91437 -0.00217 -0.01318 0.00375 -0.00942 1.90495 A36 1.82150 0.00267 0.01130 -0.00362 0.00740 1.82890 A37 1.90433 0.00021 0.00988 0.00113 0.01041 1.91474 A38 2.01880 -0.00067 -0.00333 -0.00076 -0.00394 2.01486 A39 1.89556 -0.00215 -0.02376 -0.00023 -0.02392 1.87164 A40 1.90620 0.00232 0.02190 -0.00021 0.02148 1.92768 A41 1.93315 -0.00340 -0.02120 0.00939 -0.01169 1.92146 A42 1.85474 0.00252 0.01699 -0.00960 0.00723 1.86197 A43 1.89385 0.00086 0.02249 -0.01181 0.01084 1.90469 A44 1.96157 0.00096 -0.00282 0.01368 0.01100 1.97257 A45 1.90751 0.00160 0.00962 -0.00768 0.00192 1.90943 A46 1.91140 -0.00257 -0.02443 0.00527 -0.01919 1.89221 A47 1.94940 0.00333 0.00830 -0.00500 0.00257 1.95198 A48 1.95319 -0.00368 -0.03282 -0.00125 -0.03393 1.91926 A49 1.88407 0.00210 0.03441 -0.01098 0.02370 1.90777 A50 1.81657 -0.00198 -0.01084 0.00724 -0.00399 1.81258 A51 1.95276 -0.00161 -0.01300 0.00431 -0.00867 1.94408 A52 1.90814 0.00158 0.01158 0.00672 0.01852 1.92666 A53 1.80772 -0.00057 0.00176 0.00012 0.00188 1.80961 A54 1.96366 0.00172 0.00376 -0.00061 0.00323 1.96689 A55 1.92494 -0.00226 -0.01371 -0.00365 -0.01742 1.90753 A56 1.96060 -0.00102 -0.00907 -0.00442 -0.01353 1.94708 A57 1.91719 0.00104 0.00521 0.00389 0.00915 1.92634 A58 1.88910 0.00097 0.01115 0.00444 0.01565 1.90475 A59 2.08369 -0.00061 -0.00234 -0.00130 -0.00349 2.08020 A60 2.13437 0.00017 -0.00279 -0.00118 -0.00382 2.13054 A61 2.06513 0.00044 0.00514 0.00248 0.00731 2.07244 A62 2.27595 -0.00437 -0.01743 -0.00226 -0.01972 2.25623 A63 1.85312 -0.00993 -0.02173 0.00529 -0.01646 1.83666 A64 2.15402 0.01429 0.03903 -0.00279 0.03613 2.19015 A65 2.30756 -0.00026 -0.00255 0.00658 0.00423 2.31179 A66 1.92437 0.00745 0.01941 -0.00539 0.01413 1.93850 A67 2.05125 -0.00719 -0.01686 -0.00119 -0.01836 2.03289 A68 1.97476 0.00333 0.01114 -0.00052 0.01052 1.98528 A69 2.15667 -0.00593 -0.02598 -0.00823 -0.03424 2.12243 A70 2.15175 0.00261 0.01484 0.00883 0.02364 2.17539 A71 2.17265 0.02239 0.06408 -0.01358 0.05073 2.22338 A72 2.05318 -0.01150 -0.03474 0.00503 -0.02986 2.02332 A73 2.05735 -0.01089 -0.02935 0.00861 -0.02089 2.03646 D1 -0.97119 0.00930 0.04815 -0.03717 0.00780 -0.96340 D2 1.03767 -0.01669 -0.09463 -0.01884 -0.11043 0.92724 D3 -3.11394 0.00126 -0.00858 -0.03595 -0.04440 3.12485 D4 2.84539 -0.00683 -0.05653 0.00673 -0.04502 2.80037 D5 0.82205 0.01157 0.07110 -0.01821 0.04850 0.87055 D6 -1.33598 -0.00472 -0.02370 0.00727 -0.01682 -1.35280 D7 0.95387 0.01195 0.06303 -0.01005 0.04975 1.00362 D8 2.96286 -0.01363 -0.08266 0.01980 -0.05937 2.90349 D9 -1.14999 0.00098 0.00584 0.00023 0.00581 -1.14417 D10 3.11876 -0.00589 -0.04316 0.00572 -0.03393 3.08483 D11 1.11798 0.00540 0.04050 -0.00282 0.03419 1.15218 D12 -1.06342 0.00061 -0.00408 -0.00335 -0.00746 -1.07088 D13 -1.00702 0.01042 0.05766 -0.00197 0.05402 -0.95301 D14 0.97466 -0.01485 -0.07056 0.02185 -0.04756 0.92709 D15 3.13092 0.00546 0.02559 -0.00536 0.02076 -3.13150 D16 -3.01741 -0.00447 -0.02949 0.02545 -0.00150 -3.01891 D17 1.29330 0.01458 0.08215 0.00860 0.08934 1.38264 D18 -0.82853 -0.00372 -0.00344 0.03720 0.03262 -0.79591 D19 -3.05889 -0.00148 -0.02625 -0.00214 -0.02849 -3.08738 D20 1.12959 0.00025 -0.00615 -0.02497 -0.03126 1.09833 D21 -0.95663 -0.00113 -0.01147 -0.02741 -0.03863 -0.99526 D22 -1.07978 -0.00193 -0.03309 -0.01375 -0.04704 -1.12682 D23 -3.10865 0.00076 -0.00349 -0.01880 -0.02246 -3.13111 D24 1.07403 -0.00033 -0.02087 -0.01916 -0.03964 1.03438 D25 -2.87066 -0.00033 0.01936 0.01210 0.03144 -2.83922 D26 -0.69759 -0.00071 0.01498 0.01107 0.02595 -0.67164 D27 1.33809 0.00345 0.05022 0.00948 0.05985 1.39794 D28 2.69626 0.00148 -0.02368 -0.00424 -0.02794 2.66832 D29 0.56099 0.00069 -0.01873 -0.02035 -0.03903 0.52196 D30 -1.49308 0.00192 -0.01029 -0.01545 -0.02591 -1.51899 D31 0.09129 -0.00164 -0.03457 -0.01604 -0.05055 0.04073 D32 -3.04929 -0.00142 -0.02604 -0.02366 -0.04976 -3.09904 D33 -3.04239 -0.00157 -0.03479 -0.01005 -0.04478 -3.08717 D34 0.10023 -0.00136 -0.02626 -0.01767 -0.04399 0.05624 D35 1.01470 0.00262 0.06864 0.04408 0.11257 1.12727 D36 -1.03891 0.00120 0.06590 0.04650 0.11246 -0.92645 D37 3.09453 0.00032 0.05826 0.04750 0.10584 -3.08282 D38 -2.10659 0.00268 0.07079 0.04928 0.11994 -1.98665 D39 2.12298 0.00126 0.06806 0.05170 0.11982 2.24280 D40 -0.02676 0.00038 0.06042 0.05270 0.11320 0.08644 D41 0.03803 0.00026 0.00935 0.00275 0.01186 0.04989 D42 -3.11838 -0.00022 -0.01267 0.02134 0.00877 -3.10961 D43 -3.12050 0.00018 0.00750 -0.00156 0.00568 -3.11482 D44 0.00627 -0.00030 -0.01452 0.01702 0.00259 0.00886 D45 3.12086 0.00019 0.01402 -0.02751 -0.01349 3.10737 D46 -0.02427 0.00017 0.00449 -0.00125 0.00310 -0.02117 D47 -0.00400 0.00025 0.01582 -0.02330 -0.00749 -0.01149 D48 3.13405 0.00024 0.00629 0.00297 0.00911 -3.14003 D49 -3.14022 -0.00008 0.00135 -0.00848 -0.00724 3.13572 D50 0.00425 -0.00003 0.00062 -0.00733 -0.00680 -0.00255 D51 -0.00016 -0.00012 -0.01019 0.01899 0.00883 0.00867 D52 -3.13822 -0.00008 -0.00078 -0.00715 -0.00821 3.13675 D53 3.13640 0.00042 0.01953 -0.01405 0.00540 -3.14139 D54 -0.00618 0.00021 0.01136 -0.00673 0.00462 -0.00155 D55 -0.00838 -0.00029 -0.00910 0.01098 0.00203 -0.00635 D56 3.13727 -0.00024 -0.00626 -0.00331 -0.00941 3.12786 D57 3.12883 -0.00023 -0.01036 0.01343 0.00281 3.13164 D58 0.00429 0.00053 0.01495 -0.00801 0.00698 0.01127 D59 0.00932 -0.00008 -0.00433 -0.00342 -0.00762 0.00170 D60 -3.13633 -0.00013 -0.00717 0.01089 0.00387 -3.13246 D61 1.17962 -0.00009 0.13755 -0.21670 -0.07915 1.10048 D62 -3.03189 0.00143 0.14281 -0.21349 -0.07076 -3.10264 D63 -0.90603 -0.00007 0.11662 -0.20304 -0.08650 -0.99253 D64 -2.99860 -0.00109 0.11211 -0.19207 -0.08004 -3.07864 D65 -0.92693 0.00043 0.11737 -0.18886 -0.07165 -0.99857 D66 1.19893 -0.00107 0.09118 -0.17842 -0.08739 1.11154 D67 -0.94627 0.00003 0.13227 -0.18743 -0.05493 -1.00120 D68 1.12540 0.00156 0.13753 -0.18422 -0.04654 1.07886 D69 -3.03192 0.00006 0.11134 -0.17378 -0.06229 -3.09421 D70 0.54527 0.00123 0.00132 -0.00398 -0.00247 0.54281 D71 2.66671 0.00056 -0.00650 -0.00957 -0.01589 2.65082 D72 -1.50538 0.00138 0.00068 -0.00688 -0.00603 -1.51141 D73 2.64995 0.00002 -0.00909 -0.00229 -0.01133 2.63862 D74 -1.51180 -0.00065 -0.01691 -0.00788 -0.02475 -1.53655 D75 0.59929 0.00017 -0.00973 -0.00519 -0.01489 0.58440 D76 -1.48911 -0.00147 -0.02545 -0.00332 -0.02889 -1.51800 D77 0.63233 -0.00214 -0.03327 -0.00891 -0.04231 0.59001 D78 2.74342 -0.00131 -0.02609 -0.00621 -0.03246 2.71096 D79 -2.30430 0.00266 0.05580 0.02059 0.07657 -2.22773 D80 -0.19388 -0.00119 0.01404 0.02087 0.03500 -0.15888 D81 1.86450 -0.00127 0.01482 0.03525 0.05030 1.91481 D82 1.86172 0.00462 0.07236 0.00724 0.07963 1.94135 D83 -2.31105 0.00076 0.03059 0.00753 0.03806 -2.27299 D84 -0.25266 0.00068 0.03137 0.02190 0.05336 -0.19930 D85 -0.26192 0.00375 0.07936 0.00413 0.08341 -0.17851 D86 1.84849 -0.00011 0.03759 0.00442 0.04184 1.89033 D87 -2.37631 -0.00019 0.03838 0.01879 0.05714 -2.31917 D88 1.89988 0.00140 -0.02177 -0.01354 -0.03499 1.86489 D89 -0.22360 0.00023 -0.02256 -0.01051 -0.03284 -0.25644 D90 -2.32725 -0.00104 -0.03431 -0.01591 -0.04996 -2.37721 D91 -0.20800 0.00057 -0.00693 -0.01133 -0.01834 -0.22634 D92 -2.33148 -0.00060 -0.00772 -0.00830 -0.01619 -2.34767 D93 1.84806 -0.00188 -0.01947 -0.01369 -0.03331 1.81475 D94 -2.29689 0.00275 0.00846 -0.02361 -0.01505 -2.31194 D95 1.86281 0.00158 0.00767 -0.02057 -0.01290 1.84991 D96 -0.24083 0.00031 -0.00408 -0.02597 -0.03003 -0.27086 D97 0.02026 -0.00030 -0.01104 0.00511 -0.00603 0.01424 D98 -3.12438 -0.00033 -0.01021 0.00389 -0.00644 -3.13082 D99 -3.12032 -0.00009 -0.00262 -0.00244 -0.00523 -3.12555 D100 0.01822 -0.00012 -0.00179 -0.00366 -0.00564 0.01258 D101 -0.00674 0.00023 0.00898 -0.00639 0.00257 -0.00417 D102 3.13726 0.00026 0.00835 -0.00544 0.00290 3.14016 D103 3.12133 -0.00039 -0.01108 0.01056 -0.00093 3.12040 D104 -0.01786 -0.00035 -0.01171 0.01151 -0.00060 -0.01846 Item Value Threshold Converged? Maximum Force 0.085191 0.002500 NO RMS Force 0.015992 0.001667 NO Maximum Displacement 0.540054 0.010000 NO RMS Displacement 0.134897 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.896001 0.000000 3 O 1.580066 1.576353 0.000000 4 O 1.554633 3.286177 2.467638 0.000000 5 O 1.558542 3.324438 2.508970 2.438140 0.000000 6 O 4.018834 1.557748 2.450210 4.549684 4.647021 7 O 3.349190 1.559358 2.449346 2.977063 3.976617 8 O 6.017374 7.603972 7.060185 4.620093 6.438190 9 O 4.294267 4.728275 4.780754 2.852912 4.540595 10 O 1.470138 4.059610 2.510871 2.572126 2.559927 11 O 3.533670 1.468205 2.580880 4.025314 3.276607 12 N 9.468293 8.333670 9.375938 8.641009 8.873198 13 N 6.427545 6.210981 6.698860 5.107744 6.389500 14 N 8.117713 7.181312 8.059163 6.954870 7.991941 15 N 8.048011 7.493554 8.255898 7.307325 7.227596 16 N 6.270832 6.355790 6.766775 5.304922 5.643913 17 C 2.635985 4.528891 3.814565 1.408067 2.969117 18 C 5.707019 6.019835 6.187015 4.242335 5.880207 19 C 3.906760 5.166116 4.765313 2.398385 4.334008 20 C 5.191487 6.637144 6.220541 3.795712 5.376550 21 C 6.125058 7.018003 6.933313 4.695095 6.151225 22 C 8.337673 7.494832 8.390695 7.463758 7.733947 23 C 6.620298 6.333078 6.911304 5.498292 6.256829 24 C 7.675300 6.926465 7.747296 6.621918 7.305100 25 C 7.410448 6.755454 7.451190 6.111619 7.470507 26 C 7.071835 6.945570 7.484801 6.308807 6.221295 27 H 2.162325 3.489834 2.745264 3.315217 0.951174 28 H 4.225811 2.136638 3.323900 3.764598 4.667495 29 H 4.181506 2.161717 2.653239 4.623259 5.083427 30 H 5.694532 7.569838 6.836746 4.418598 6.215686 31 H 10.033920 8.894118 9.948211 9.303667 9.315578 32 H 9.832212 8.531326 9.641232 8.944887 9.371690 33 H 2.947798 5.309160 4.333467 2.058692 3.383454 34 H 2.906996 4.662406 4.099103 2.056535 2.629104 35 H 6.191569 6.399760 6.565297 4.671786 6.594984 36 H 4.143607 5.346326 4.869518 2.631296 4.911143 37 H 5.167834 6.905341 6.377461 3.978884 5.113226 38 H 7.113725 8.003966 7.918104 5.646614 7.210861 39 H 6.328142 7.198283 7.175273 5.037001 6.079787 40 H 7.729716 7.050071 7.709849 6.368370 7.989349 41 H 7.137603 7.263338 7.675497 6.530277 6.103185 6 7 8 9 10 6 O 0.000000 7 O 2.501169 0.000000 8 O 8.836371 6.640216 0.000000 9 O 6.045100 3.623212 3.471925 0.000000 10 O 4.847075 4.582588 6.440447 5.411689 0.000000 11 O 2.501655 2.566357 8.202552 5.146301 4.793510 12 N 9.384428 7.595515 9.090639 6.511288 10.903531 13 N 7.450281 5.004637 4.668470 2.335599 7.661342 14 N 8.208008 5.992122 6.844294 4.399073 9.463567 15 N 8.792140 6.952769 7.835306 5.444945 9.420230 16 N 7.804699 5.660550 5.480980 3.306235 7.545237 17 C 5.889732 4.071821 3.497962 2.415176 3.401492 18 C 7.281992 4.795997 3.297900 1.425018 6.776816 19 C 6.464337 4.256538 2.470866 1.426173 4.715101 20 C 7.987807 5.746399 1.424194 2.394935 5.863241 21 C 8.380831 5.970174 2.424368 2.348856 7.026118 22 C 8.681177 6.741161 7.849016 5.316732 9.745779 23 C 7.659169 5.372270 5.489063 3.052640 7.934981 24 C 8.110567 5.945981 6.738845 4.210580 9.050982 25 C 7.809821 5.432128 5.687808 3.419498 8.670766 26 C 8.363949 6.437902 6.760779 4.568775 8.378890 27 H 4.650464 4.450463 7.378717 5.424873 2.899910 28 H 2.873966 0.951030 7.022985 3.787915 5.509801 29 H 0.951921 2.714049 8.769186 6.190146 4.823996 30 H 8.759371 6.731799 0.971971 3.912899 5.909776 31 H 9.942307 8.287148 9.862337 7.305493 11.470491 32 H 9.478130 7.680016 9.322054 6.720138 11.270796 33 H 6.578106 4.970222 3.369145 3.356309 3.225169 34 H 6.143575 4.373484 3.995383 2.639148 3.823803 35 H 7.510117 5.029108 3.329444 2.073213 7.169912 36 H 6.460985 4.323256 2.459859 2.067293 4.761910 37 H 8.329235 6.226652 2.066471 3.076043 5.761425 38 H 9.316001 6.872145 2.462330 3.281042 7.938536 39 H 8.642318 6.291522 3.253407 2.813101 7.300819 40 H 7.974567 5.606883 5.703479 3.740255 8.913151 41 H 8.722759 6.948153 7.089221 5.143466 8.373107 11 12 13 14 15 11 O 0.000000 12 N 7.680791 0.000000 13 N 6.306448 4.618766 0.000000 14 N 7.073956 3.057203 2.255548 0.000000 15 N 6.745023 2.320803 4.038820 3.706104 0.000000 16 N 5.960730 4.157042 2.458469 3.575477 2.405462 17 C 5.025200 8.397793 4.627909 6.709541 6.875980 18 C 6.360869 6.028578 1.441247 3.635782 5.176149 19 C 5.739466 7.817843 3.555611 5.735009 6.543719 20 C 7.058538 7.949755 3.697874 5.945433 6.553314 21 C 7.283763 6.705536 2.519853 4.666691 5.501836 22 C 6.900242 1.345850 3.526907 2.550581 1.345077 23 C 6.106951 3.644393 1.378810 2.286978 2.682677 24 C 6.599360 2.412629 2.206701 1.375551 2.372191 25 C 6.883776 4.277133 1.379417 1.313522 4.431337 26 C 6.284224 3.545667 3.573787 4.030474 1.345516 27 H 3.213750 9.293716 7.171965 8.642485 7.646120 28 H 2.761395 6.920528 4.717573 5.372974 6.519482 29 H 3.359695 9.962481 7.701168 8.534046 9.419649 30 H 8.241664 9.852180 5.437421 7.648873 8.503221 31 H 8.107361 0.994673 5.502103 4.048350 2.509218 32 H 7.989241 0.994321 4.722490 2.785324 3.225010 33 H 5.870346 9.403014 5.535669 7.688667 7.800189 34 H 4.830038 7.860147 4.524521 6.532293 6.142129 35 H 6.928832 6.612094 2.056000 3.876396 6.058704 36 H 6.161972 8.537843 4.107789 6.191851 7.456746 37 H 7.181789 8.219138 4.345434 6.559157 6.564548 38 H 8.322352 7.118155 3.045194 4.951561 6.103844 39 H 7.245991 6.168059 2.619446 4.597547 4.721000 40 H 7.370998 5.171579 2.144443 2.114711 5.497223 41 H 6.495406 4.375676 4.484599 5.103452 2.056013 16 17 18 19 20 16 N 0.000000 17 C 4.647430 0.000000 18 C 3.112650 3.602254 0.000000 19 C 4.228430 1.519840 2.297226 0.000000 20 C 4.162015 2.566661 2.416773 1.557653 0.000000 21 C 3.250219 3.635790 1.538568 2.434659 1.535019 22 C 2.811811 7.127779 4.872462 6.570568 6.664254 23 C 1.341864 4.991647 2.532077 4.247153 4.314236 24 C 2.436050 6.275414 3.619621 5.511505 5.644491 25 C 3.517978 5.815894 2.518385 4.682121 4.904886 26 C 1.337804 5.738286 4.420438 5.498167 5.433043 27 H 6.279872 3.917314 6.757759 5.281607 6.309924 28 H 5.480618 4.700284 4.766964 4.683966 6.086352 29 H 8.287383 6.003354 7.410953 6.502251 8.055115 30 H 6.110139 3.335527 4.034031 2.658098 1.950077 31 H 4.706267 9.053807 6.881844 8.576788 8.678740 32 H 4.757004 8.768780 6.162467 8.076439 8.262959 33 H 5.520116 1.098414 4.384014 2.148133 2.778821 34 H 3.982904 1.095266 3.735959 2.142469 2.810362 35 H 4.149113 4.168302 1.100125 2.715786 2.889733 36 H 5.194746 2.152249 2.770770 1.100471 2.172635 37 H 4.187649 2.591139 3.252799 2.209468 1.098734 38 H 4.034569 4.580478 2.204202 3.287676 2.187018 39 H 2.489404 3.929568 2.160947 3.052577 2.171536 40 H 4.502325 6.142196 2.807989 4.882093 5.150937 41 H 2.057448 5.897047 5.136833 5.879738 5.739851 21 22 23 24 25 21 C 0.000000 22 C 5.467232 0.000000 23 C 3.159122 2.388991 0.000000 24 C 4.400688 1.411450 1.398312 0.000000 25 C 3.690200 3.518464 2.199743 2.121661 0.000000 26 C 4.533603 2.318007 2.233530 2.676307 4.366620 27 H 7.050578 8.214596 6.939021 7.907469 8.213130 28 H 6.073369 6.177562 5.039087 5.408690 4.948426 29 H 8.523041 9.240358 8.065484 8.552566 8.023386 30 H 3.260824 8.586440 6.216604 7.505652 6.488591 31 H 7.464502 2.028466 4.417182 3.305609 5.251280 32 H 6.977826 2.038281 3.995471 2.621114 4.091744 33 H 4.138155 8.110269 5.935232 7.259929 6.740447 34 H 3.636066 6.565380 4.582988 5.887351 5.802119 35 H 2.181767 5.576001 3.376210 4.220639 2.589116 36 H 3.074866 7.349578 5.023368 6.185875 5.025589 37 H 2.176856 6.891451 4.663790 6.048351 5.650474 38 H 1.092719 5.962862 3.794087 4.862109 3.947609 39 H 1.091941 4.885227 2.746191 4.034233 3.880584 40 H 4.038269 4.536424 3.221257 3.163616 1.071084 41 H 5.029776 3.267191 3.210567 3.749765 5.388843 26 27 28 29 30 26 C 0.000000 27 H 6.705379 0.000000 28 H 6.174526 5.107462 0.000000 29 H 8.956203 5.172115 3.171255 0.000000 30 H 7.369953 7.137312 7.231163 8.646128 0.000000 31 H 3.847597 9.663815 7.623334 10.579122 10.606538 32 H 4.351106 9.820932 6.935330 10.000163 10.109733 33 H 6.600747 4.271706 5.674222 6.611528 2.921227 34 H 4.942079 3.533371 4.903436 6.415938 3.953456 35 H 5.423988 7.487238 4.980519 7.514267 4.076537 36 H 6.486196 5.845257 4.799871 6.338022 2.505958 37 H 5.329120 6.001598 6.620161 8.469258 2.296434 38 H 5.243602 8.119248 6.936722 9.404271 3.418689 39 H 3.670834 6.918973 6.350719 8.896168 4.003590 40 H 5.421051 8.764068 5.137315 8.068656 6.496309 41 H 1.073881 6.507054 6.783359 9.357284 7.615662 31 32 33 34 35 31 H 0.000000 32 H 1.724232 0.000000 33 H 10.046195 9.791893 0.000000 34 H 8.432033 8.336718 1.786662 0.000000 35 H 7.525907 6.594696 4.853365 4.531501 0.000000 36 H 9.351815 8.694079 2.499259 3.052959 2.751378 37 H 8.855875 8.649009 2.606323 2.522887 3.901400 38 H 7.896806 7.315593 4.953482 4.664978 2.418370 39 H 6.833441 6.572741 4.473620 3.613137 3.044780 40 H 6.161654 4.843680 7.008189 6.307108 2.429406 41 H 4.491136 5.256918 6.663283 4.969401 6.194405 36 37 38 39 40 36 H 0.000000 37 H 2.984645 0.000000 38 H 3.686588 2.837178 0.000000 39 H 3.904898 2.314600 1.780047 0.000000 40 H 4.993297 6.034172 4.127984 4.470175 0.000000 41 H 6.932183 5.429457 5.770836 4.069954 6.428717 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.549967 0.334350 0.725528 2 15 0 2.897513 -2.155421 -0.601939 3 8 0 3.814032 -0.956380 -0.146764 4 8 0 2.354107 1.026622 0.013094 5 8 0 2.923311 -0.166475 2.061765 6 8 0 3.847315 -2.992150 -1.509872 7 8 0 1.869098 -1.462077 -1.547048 8 8 0 -0.394196 4.698868 -0.540709 9 8 0 -0.401461 1.230476 -0.697115 10 8 0 4.778805 1.129173 0.865243 11 8 0 2.327429 -2.971777 0.477039 12 7 0 -5.351518 -2.869707 0.343225 13 7 0 -2.641270 0.629967 -0.975803 14 7 0 -4.099186 -0.943312 -1.673495 15 7 0 -4.134551 -1.719625 1.950218 16 7 0 -2.677627 0.122209 1.429386 17 6 0 1.497671 1.983129 0.591252 18 6 0 -1.692930 1.712070 -1.058848 19 6 0 0.406972 2.366010 -0.395506 20 6 0 -0.551745 3.464670 0.152300 21 6 0 -1.952452 2.892897 -0.107277 22 6 0 -4.485070 -1.890747 0.662939 23 6 0 -3.033106 -0.064560 0.149014 24 6 0 -3.931145 -1.032566 -0.311167 25 6 0 -3.324289 0.056281 -2.028020 26 6 0 -3.268202 -0.739475 2.265114 27 1 0 3.430178 -0.793311 2.566636 28 1 0 1.161070 -2.025344 -1.840109 29 1 0 4.266698 -2.534146 -2.231332 30 1 0 0.504367 5.022079 -0.359468 31 1 0 -5.745633 -3.428031 1.065944 32 1 0 -5.587594 -3.042249 -0.607128 33 1 0 2.070400 2.880246 0.862685 34 1 0 1.032549 1.569327 1.492383 35 1 0 -1.681351 2.055915 -2.103793 36 1 0 0.867442 2.737589 -1.323370 37 1 0 -0.398965 3.629836 1.227751 38 1 0 -2.618927 3.643577 -0.538929 39 1 0 -2.388405 2.518827 0.821352 40 1 0 -3.204051 0.406681 -3.032999 41 1 0 -3.032650 -0.638134 3.307930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2337993 0.1122830 0.0899178 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2942.7804015498 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.71334416 A.U. after 13 cycles Convg = 0.4816D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038801513 RMS 0.007042805 Step number 4 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00236 0.00294 0.00898 0.01186 0.01358 Eigenvalues --- 0.01809 0.02094 0.02172 0.02218 0.02221 Eigenvalues --- 0.02255 0.02299 0.02363 0.02385 0.02400 Eigenvalues --- 0.02515 0.02890 0.02902 0.02921 0.03506 Eigenvalues --- 0.04328 0.04663 0.04861 0.05241 0.05255 Eigenvalues --- 0.05260 0.05294 0.05330 0.05355 0.05441 Eigenvalues --- 0.05452 0.05525 0.05923 0.05994 0.06153 Eigenvalues --- 0.06771 0.07633 0.08204 0.08746 0.11609 Eigenvalues --- 0.12369 0.13889 0.14142 0.14242 0.14758 Eigenvalues --- 0.14874 0.15101 0.15400 0.15596 0.15980 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16630 0.16716 0.18964 0.20470 Eigenvalues --- 0.21649 0.21727 0.22025 0.22082 0.22145 Eigenvalues --- 0.23589 0.23656 0.24671 0.24991 0.24998 Eigenvalues --- 0.25000 0.25011 0.25171 0.25795 0.25934 Eigenvalues --- 0.27450 0.28017 0.28031 0.33883 0.34040 Eigenvalues --- 0.34230 0.34260 0.34278 0.34416 0.34535 Eigenvalues --- 0.38127 0.38430 0.39769 0.39984 0.41718 Eigenvalues --- 0.43181 0.44039 0.44354 0.49217 0.50172 Eigenvalues --- 0.50881 0.51068 0.51494 0.52862 0.53196 Eigenvalues --- 0.54589 0.55809 0.56991 0.61100 0.61973 Eigenvalues --- 0.64615 0.66714 0.77113 0.77274 0.80796 Eigenvalues --- 0.91811 0.93882 0.96016 0.98255 0.99896 Eigenvalues --- 0.99949 1.021021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.733 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.73273 -0.73273 Cosine: 0.733 > 0.500 Length: 1.362 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.22531184 RMS(Int)= 0.00859709 Iteration 2 RMS(Cart)= 0.03485268 RMS(Int)= 0.00059080 Iteration 3 RMS(Cart)= 0.00044118 RMS(Int)= 0.00057312 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00057312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98589 0.03779 0.06175 0.00903 0.07078 3.05667 R2 2.93783 0.02870 0.04822 0.00890 0.05712 2.99495 R3 2.94522 0.03788 0.05691 0.01453 0.07144 3.01666 R4 2.77816 0.00606 0.00518 -0.00261 0.00257 2.78073 R5 2.97888 0.03660 0.06075 0.00921 0.06995 3.04883 R6 2.94372 0.03880 0.05592 0.01232 0.06824 3.01196 R7 2.94676 0.03828 0.05872 0.01267 0.07139 3.01815 R8 2.77450 0.00586 0.00575 -0.00201 0.00374 2.77824 R9 2.66086 0.01581 0.04132 0.00481 0.04613 2.70699 R10 1.79746 0.01910 0.03202 0.00202 0.03404 1.83150 R11 1.79887 0.01942 0.03010 0.00272 0.03282 1.83169 R12 1.79719 0.01930 0.03233 0.00254 0.03488 1.83206 R13 2.69134 0.00118 -0.00514 0.00393 -0.00122 2.69012 R14 1.83676 -0.00162 -0.00445 0.00060 -0.00385 1.83291 R15 2.69289 -0.00142 -0.00415 -0.00161 -0.00542 2.68748 R16 2.69508 -0.00124 -0.00431 0.00084 -0.00367 2.69141 R17 2.54329 0.00688 0.01694 -0.00345 0.01350 2.55679 R18 1.87966 0.01295 0.02614 -0.00147 0.02466 1.90432 R19 1.87899 0.01282 0.02593 -0.00170 0.02423 1.90322 R20 2.72356 0.00076 0.00474 0.00090 0.00564 2.72920 R21 2.60557 0.00575 0.01985 -0.00028 0.01961 2.62518 R22 2.60672 0.00540 0.01287 -0.00067 0.01223 2.61895 R23 2.59941 0.00723 0.01861 -0.00046 0.01812 2.61753 R24 2.48220 -0.00416 -0.01778 0.00417 -0.01362 2.46858 R25 2.54183 -0.00244 -0.00296 0.00243 -0.00056 2.54126 R26 2.54266 -0.00210 -0.00947 0.00185 -0.00753 2.53513 R27 2.53576 -0.00302 -0.00282 0.00197 -0.00082 2.53493 R28 2.52808 -0.00269 -0.00641 0.00491 -0.00138 2.52671 R29 2.87208 -0.00192 -0.01619 0.00708 -0.00911 2.86298 R30 2.07570 -0.00004 0.00189 -0.00349 -0.00160 2.07410 R31 2.06975 0.00042 -0.00124 0.00095 -0.00028 2.06947 R32 2.90747 -0.00005 -0.00270 0.00023 -0.00217 2.90530 R33 2.07893 0.00003 0.00133 -0.00099 0.00033 2.07927 R34 2.94354 0.00101 0.00641 0.00442 0.01043 2.95397 R35 2.07959 0.00058 0.00172 0.00014 0.00186 2.08145 R36 2.90077 -0.00155 -0.00114 -0.00363 -0.00480 2.89597 R37 2.07631 0.00066 0.00171 0.00027 0.00198 2.07829 R38 2.06494 0.00003 -0.00048 -0.00032 -0.00080 2.06414 R39 2.06347 -0.00042 -0.00097 -0.00094 -0.00191 2.06156 R40 2.66725 0.00073 0.00129 0.00001 0.00119 2.66844 R41 2.64243 0.00049 -0.00116 0.00005 -0.00120 2.64123 R42 2.02405 0.00842 0.02432 -0.00218 0.02215 2.04620 R43 2.02934 0.00935 0.02795 -0.00194 0.02601 2.05535 A1 1.81246 -0.00533 -0.03885 0.00810 -0.03310 1.77936 A2 1.85252 -0.00151 -0.02597 0.00643 -0.02234 1.83018 A3 1.93309 0.00007 0.01747 -0.01602 0.00205 1.93514 A4 1.79949 -0.00422 -0.04772 0.02046 -0.02965 1.76984 A5 2.03283 0.00395 0.04162 -0.00898 0.03305 2.06588 A6 2.01345 0.00549 0.04209 -0.00583 0.03653 2.04998 A7 1.79503 -0.00386 -0.03367 0.00183 -0.03336 1.76168 A8 1.79287 -0.00752 -0.04474 0.00140 -0.04460 1.74827 A9 2.02249 0.00108 0.02676 -0.01158 0.01592 2.03841 A10 1.86262 0.00141 -0.01547 0.01390 -0.00423 1.85838 A11 1.94596 0.00322 0.02116 0.00127 0.02220 1.96816 A12 2.02257 0.00427 0.03532 -0.00452 0.03073 2.05330 A13 2.32348 0.00693 0.02609 -0.00783 0.01825 2.34173 A14 2.19222 -0.00374 -0.02322 -0.02115 -0.04438 2.14785 A15 2.04046 -0.00149 -0.03267 -0.00924 -0.04191 1.99855 A16 2.03972 -0.00130 -0.03828 -0.01868 -0.05696 1.98276 A17 1.99810 -0.00256 -0.04668 -0.00450 -0.05118 1.94692 A18 1.87518 0.00236 0.01792 -0.00012 0.01780 1.89298 A19 1.87374 -0.00188 0.00478 0.00057 0.00423 1.87797 A20 2.08378 -0.00038 -0.00434 0.00075 -0.00360 2.08018 A21 2.10148 0.00002 0.00019 -0.00055 -0.00037 2.10111 A22 2.09784 0.00035 0.00411 -0.00023 0.00387 2.10171 A23 2.22963 0.00110 0.00224 0.00910 0.01107 2.24070 A24 2.20696 -0.00149 -0.00187 -0.00576 -0.00783 2.19913 A25 1.84635 0.00038 -0.00046 -0.00416 -0.00496 1.84139 A26 1.81792 -0.00159 -0.00526 -0.00160 -0.00713 1.81079 A27 2.07652 -0.00323 -0.01667 0.00301 -0.01364 2.06288 A28 1.97086 -0.00711 -0.03593 0.00952 -0.02621 1.94465 A29 1.91882 -0.00230 -0.02375 0.00250 -0.02130 1.89752 A30 1.91680 0.00007 0.00591 -0.02031 -0.01445 1.90234 A31 1.91715 0.00064 -0.00707 0.00710 0.00022 1.91737 A32 1.90591 0.00001 0.01055 -0.00850 0.00165 1.90755 A33 1.90138 0.00198 0.01035 0.01773 0.02780 1.92918 A34 1.90359 -0.00038 0.00470 0.00170 0.00601 1.90960 A35 1.90495 -0.00139 -0.00654 -0.00244 -0.00895 1.89599 A36 1.82890 0.00133 0.00514 0.00053 0.00522 1.83412 A37 1.91474 0.00014 0.00723 -0.00026 0.00673 1.92147 A38 2.01486 0.00019 -0.00274 0.00547 0.00307 2.01792 A39 1.87164 -0.00088 -0.01661 -0.00029 -0.01692 1.85471 A40 1.92768 0.00062 0.01491 -0.00320 0.01153 1.93921 A41 1.92146 -0.00187 -0.00812 -0.00890 -0.01656 1.90490 A42 1.86197 0.00165 0.00502 0.00737 0.01138 1.87334 A43 1.90469 0.00038 0.00752 0.00562 0.01343 1.91812 A44 1.97257 -0.00005 0.00764 -0.00695 0.00126 1.97384 A45 1.90943 0.00129 0.00133 0.00850 0.00965 1.91908 A46 1.89221 -0.00138 -0.01333 -0.00532 -0.01858 1.87363 A47 1.95198 0.00165 0.00179 0.00784 0.00943 1.96141 A48 1.91926 -0.00118 -0.02356 0.00230 -0.02074 1.89852 A49 1.90777 0.00075 0.01646 0.00108 0.01743 1.92521 A50 1.81258 -0.00126 -0.00277 -0.00278 -0.00684 1.80574 A51 1.94408 -0.00045 -0.00602 -0.00063 -0.00627 1.93781 A52 1.92666 0.00038 0.01286 -0.00818 0.00510 1.93175 A53 1.80961 -0.00010 0.00131 -0.00420 -0.00372 1.80588 A54 1.96689 0.00081 0.00224 0.00080 0.00335 1.97024 A55 1.90753 -0.00077 -0.01209 0.00854 -0.00348 1.90405 A56 1.94708 -0.00071 -0.00939 -0.00582 -0.01506 1.93202 A57 1.92634 0.00027 0.00635 -0.00171 0.00498 1.93132 A58 1.90475 0.00046 0.01087 0.00232 0.01310 1.91785 A59 2.08020 -0.00064 -0.00242 -0.00251 -0.00484 2.07536 A60 2.13054 0.00061 -0.00265 0.00349 0.00093 2.13147 A61 2.07244 0.00002 0.00508 -0.00099 0.00391 2.07635 A62 2.25623 -0.00128 -0.01369 0.00349 -0.01012 2.24611 A63 1.83666 -0.00322 -0.01143 0.00462 -0.00689 1.82977 A64 2.19015 0.00449 0.02509 -0.00813 0.01694 2.20709 A65 2.31179 -0.00080 0.00294 -0.00350 -0.00037 2.31142 A66 1.93850 0.00281 0.00981 -0.00157 0.00818 1.94667 A67 2.03289 -0.00201 -0.01275 0.00507 -0.00782 2.02507 A68 1.98528 0.00163 0.00730 0.00329 0.01026 1.99554 A69 2.12243 -0.00227 -0.02377 0.00061 -0.02329 2.09914 A70 2.17539 0.00065 0.01641 -0.00335 0.01292 2.18831 A71 2.22338 0.00783 0.03522 -0.00839 0.02686 2.25024 A72 2.02332 -0.00370 -0.02073 0.00750 -0.01344 2.00988 A73 2.03646 -0.00412 -0.01450 0.00111 -0.01360 2.02286 D1 -0.96340 0.00111 0.00541 -0.04456 -0.04054 -1.00394 D2 0.92724 -0.00613 -0.07667 -0.01663 -0.09190 0.83534 D3 3.12485 -0.00029 -0.03083 -0.02963 -0.06047 3.06437 D4 2.80037 -0.00089 -0.03126 0.01978 -0.00917 2.79120 D5 0.87055 0.00404 0.03367 0.00286 0.03451 0.90506 D6 -1.35280 -0.00238 -0.01168 0.00005 -0.01191 -1.36471 D7 1.00362 0.00368 0.03454 -0.00489 0.02804 1.03166 D8 2.90349 -0.00431 -0.04122 0.01410 -0.02550 2.87799 D9 -1.14417 0.00114 0.00404 0.01466 0.01868 -1.12550 D10 3.08483 -0.00119 -0.02356 0.01149 -0.01017 3.07466 D11 1.15218 0.00104 0.02374 -0.00454 0.01734 1.16951 D12 -1.07088 0.00070 -0.00518 0.00777 0.00255 -1.06833 D13 -0.95301 0.00364 0.03750 -0.00013 0.03648 -0.91652 D14 0.92709 -0.00564 -0.03302 0.00678 -0.02564 0.90145 D15 -3.13150 0.00301 0.01441 0.01199 0.02670 -3.10481 D16 -3.01891 0.00029 -0.00104 0.04138 0.04160 -2.97731 D17 1.38264 0.00697 0.06203 0.03419 0.09556 1.47820 D18 -0.79591 -0.00140 0.02265 0.02458 0.04662 -0.74929 D19 -3.08738 -0.00150 -0.01978 -0.03343 -0.05321 -3.14058 D20 1.09833 -0.00011 -0.02171 -0.01171 -0.03361 1.06471 D21 -0.99526 -0.00009 -0.02682 -0.00555 -0.03218 -1.02744 D22 -1.12682 -0.00115 -0.03266 -0.02005 -0.05335 -1.18018 D23 -3.13111 0.00014 -0.01559 -0.02263 -0.03783 3.11425 D24 1.03438 -0.00005 -0.02752 -0.01466 -0.04194 0.99244 D25 -2.83922 -0.00037 0.02183 0.00052 0.02251 -2.81672 D26 -0.67164 -0.00012 0.01802 0.00602 0.02430 -0.64733 D27 1.39794 0.00142 0.04155 0.00244 0.04424 1.44219 D28 2.66832 -0.00004 -0.01940 -0.05031 -0.06981 2.59851 D29 0.52196 0.00009 -0.02710 -0.04120 -0.06857 0.45338 D30 -1.51899 0.00063 -0.01799 -0.04182 -0.05987 -1.57886 D31 0.04073 -0.00087 -0.03510 -0.01289 -0.04797 -0.00724 D32 -3.09904 -0.00076 -0.03455 -0.01096 -0.04552 3.13862 D33 -3.08717 -0.00079 -0.03109 -0.00991 -0.04099 -3.12816 D34 0.05624 -0.00068 -0.03054 -0.00798 -0.03854 0.01770 D35 1.12727 0.00109 0.07816 -0.00029 0.07762 1.20490 D36 -0.92645 0.00026 0.07808 -0.00272 0.07544 -0.85102 D37 -3.08282 0.00000 0.07348 -0.00209 0.07147 -3.01135 D38 -1.98665 0.00160 0.08327 0.04422 0.12731 -1.85935 D39 2.24280 0.00077 0.08319 0.04179 0.12512 2.36792 D40 0.08644 0.00051 0.07859 0.04242 0.12115 0.20759 D41 0.04989 0.00010 0.00823 0.00537 0.01385 0.06374 D42 -3.10961 -0.00011 0.00609 0.00368 0.01025 -3.09936 D43 -3.11482 -0.00036 0.00394 -0.03191 -0.02795 3.14041 D44 0.00886 -0.00057 0.00180 -0.03359 -0.03154 -0.02269 D45 3.10737 0.00039 -0.00937 0.01529 0.00640 3.11377 D46 -0.02117 -0.00027 0.00215 -0.02894 -0.02639 -0.04756 D47 -0.01149 0.00079 -0.00520 0.05167 0.04657 0.03508 D48 -3.14003 0.00013 0.00632 0.00744 0.01378 -3.12625 D49 3.13572 0.00023 -0.00503 0.01829 0.01320 -3.13427 D50 -0.00255 0.00030 -0.00472 0.02183 0.01700 0.01446 D51 0.00867 -0.00069 0.00613 -0.04532 -0.03921 -0.03054 D52 3.13675 -0.00002 -0.00570 0.00051 -0.00480 3.13196 D53 -3.14139 0.00025 0.00375 0.00451 0.00823 -3.13316 D54 -0.00155 0.00014 0.00321 0.00266 0.00585 0.00430 D55 -0.00635 -0.00023 0.00141 -0.00899 -0.00756 -0.01390 D56 3.12786 0.00030 -0.00653 0.02884 0.02236 -3.13296 D57 3.13164 -0.00033 0.00195 -0.01628 -0.01427 3.11737 D58 0.01127 0.00001 0.00484 -0.01443 -0.00965 0.00162 D59 0.00170 0.00016 -0.00529 0.01417 0.00892 0.01062 D60 -3.13246 -0.00037 0.00269 -0.02393 -0.02119 3.12954 D61 1.10048 0.00085 -0.05495 0.27489 0.22022 1.32070 D62 -3.10264 0.00162 -0.04913 0.27354 0.22404 -2.87861 D63 -0.99253 0.00073 -0.06006 0.26815 0.20799 -0.78453 D64 -3.07864 -0.00048 -0.05557 0.24611 0.19077 -2.88787 D65 -0.99857 0.00029 -0.04974 0.24476 0.19459 -0.80399 D66 1.11154 -0.00060 -0.06067 0.23937 0.17854 1.29009 D67 -1.00120 0.00024 -0.03814 0.25362 0.21602 -0.78519 D68 1.07886 0.00100 -0.03231 0.25228 0.21984 1.29870 D69 -3.09421 0.00012 -0.04324 0.24689 0.20379 -2.89041 D70 0.54281 0.00076 -0.00171 0.03306 0.03153 0.57434 D71 2.65082 0.00027 -0.01103 0.02380 0.01282 2.66364 D72 -1.51141 0.00086 -0.00419 0.03331 0.02932 -1.48209 D73 2.63862 0.00007 -0.00787 0.03356 0.02579 2.66441 D74 -1.53655 -0.00042 -0.01718 0.02430 0.00708 -1.52948 D75 0.58440 0.00017 -0.01034 0.03382 0.02358 0.60798 D76 -1.51800 -0.00047 -0.02006 0.03466 0.01466 -1.50334 D77 0.59001 -0.00096 -0.02938 0.02540 -0.00405 0.58596 D78 2.71096 -0.00037 -0.02254 0.03492 0.01245 2.72341 D79 -2.22773 0.00104 0.05316 0.05354 0.10704 -2.12069 D80 -0.15888 -0.00028 0.02430 0.05854 0.08305 -0.07583 D81 1.91481 -0.00079 0.03493 0.04693 0.08205 1.99686 D82 1.94135 0.00229 0.05529 0.06384 0.11919 2.06054 D83 -2.27299 0.00097 0.02643 0.06884 0.09521 -2.17778 D84 -0.19930 0.00045 0.03705 0.05723 0.09421 -0.10510 D85 -0.17851 0.00166 0.05791 0.06132 0.11916 -0.05935 D86 1.89033 0.00033 0.02905 0.06632 0.09518 1.98551 D87 -2.31917 -0.00018 0.03967 0.05471 0.09417 -2.22499 D88 1.86489 0.00072 -0.02429 -0.04439 -0.06842 1.79647 D89 -0.25644 0.00019 -0.02280 -0.03970 -0.06238 -0.31882 D90 -2.37721 -0.00011 -0.03469 -0.03752 -0.07219 -2.44940 D91 -0.22634 0.00007 -0.01273 -0.05315 -0.06571 -0.29204 D92 -2.34767 -0.00047 -0.01124 -0.04846 -0.05966 -2.40734 D93 1.81475 -0.00076 -0.02313 -0.04629 -0.06948 1.74527 D94 -2.31194 0.00113 -0.01045 -0.04681 -0.05696 -2.36891 D95 1.84991 0.00059 -0.00896 -0.04211 -0.05092 1.79899 D96 -0.27086 0.00030 -0.02085 -0.03994 -0.06073 -0.33160 D97 0.01424 -0.00013 -0.00418 -0.00116 -0.00541 0.00882 D98 -3.13082 -0.00020 -0.00447 -0.00487 -0.00933 -3.14015 D99 -3.12555 -0.00002 -0.00363 0.00076 -0.00295 -3.12850 D100 0.01258 -0.00008 -0.00392 -0.00295 -0.00687 0.00571 D101 -0.00417 0.00017 0.00178 0.00821 0.01002 0.00585 D102 3.14016 0.00023 0.00201 0.01115 0.01314 -3.12989 D103 3.12040 -0.00010 -0.00065 0.00676 0.00618 3.12657 D104 -0.01846 -0.00005 -0.00042 0.00970 0.00930 -0.00916 Item Value Threshold Converged? Maximum Force 0.038802 0.002500 NO RMS Force 0.007043 0.001667 NO Maximum Displacement 0.987411 0.010000 NO RMS Displacement 0.250782 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.975936 0.000000 3 O 1.617521 1.613372 0.000000 4 O 1.584859 3.352669 2.487918 0.000000 5 O 1.596345 3.354666 2.547402 2.461829 0.000000 6 O 4.083754 1.593861 2.473685 4.594705 4.712463 7 O 3.395243 1.597135 2.462447 2.986087 3.966410 8 O 6.000928 7.645633 7.020051 4.586255 6.516041 9 O 4.418193 4.991137 4.968496 2.951230 4.556225 10 O 1.471498 4.131505 2.545182 2.625472 2.622913 11 O 3.630883 1.470181 2.627310 4.130007 3.325672 12 N 9.723309 9.017623 9.864817 8.827908 8.927428 13 N 6.575248 6.626446 6.979392 5.216502 6.395612 14 N 8.261791 7.609510 8.357243 7.046192 7.944260 15 N 8.354640 8.276604 8.809980 7.549158 7.389706 16 N 6.541383 7.033076 7.237815 5.533915 5.815211 17 C 2.653467 4.608816 3.848510 1.432478 2.960145 18 C 5.814349 6.318908 6.379327 4.320725 5.894911 19 C 3.921958 5.265765 4.797696 2.395901 4.330336 20 C 5.195021 6.794563 6.261432 3.791149 5.437284 21 C 6.165769 7.280692 7.058470 4.725194 6.176054 22 C 8.592058 8.183586 8.874003 7.655505 7.809272 23 C 6.837922 6.912149 7.310360 5.673977 6.327831 24 C 7.879611 7.500386 8.144502 6.772576 7.330118 25 C 7.501237 7.064127 7.657389 6.158461 7.389918 26 C 7.391052 7.722830 8.035821 6.568782 6.439561 27 H 2.184319 3.486784 2.762270 3.343790 0.969187 28 H 4.272988 2.151335 3.342043 3.780986 4.631601 29 H 4.166389 2.171893 2.611693 4.573398 5.086650 30 H 5.694153 7.591850 6.784514 4.404059 6.353797 31 H 10.301032 9.613288 10.462992 9.503084 9.384132 32 H 10.076756 9.167468 10.104692 9.118894 9.401751 33 H 2.924122 5.369444 4.342905 2.068863 3.354677 34 H 2.921392 4.713045 4.119972 2.077741 2.601577 35 H 6.308904 6.638283 6.734775 4.753591 6.613972 36 H 4.083198 5.296331 4.778830 2.539698 4.848726 37 H 5.157776 7.106247 6.428277 3.974253 5.219683 38 H 7.147974 8.252640 8.029498 5.671667 7.237912 39 H 6.343928 7.504375 7.311429 5.049150 6.079268 40 H 7.745771 7.203644 7.800337 6.339881 7.845124 41 H 7.480338 8.077811 8.257122 6.814163 6.383114 6 7 8 9 10 6 O 0.000000 7 O 2.556425 0.000000 8 O 8.799781 6.609544 0.000000 9 O 6.333560 3.871591 3.442405 0.000000 10 O 4.890767 4.638912 6.403107 5.537753 0.000000 11 O 2.552540 2.625123 8.363713 5.424444 4.865377 12 N 10.288125 8.274289 9.070710 6.533221 11.107274 13 N 7.950315 5.437282 4.616246 2.328250 7.784807 14 N 8.793297 6.444031 6.796880 4.365977 9.599649 15 N 9.737978 7.705531 7.834244 5.508336 9.633183 16 N 8.562760 6.319453 5.472785 3.388282 7.716830 17 C 5.961006 4.104461 3.561963 2.395590 3.446557 18 C 7.616166 5.088871 3.235846 1.422151 6.869059 19 C 6.546304 4.311085 2.482850 1.424231 4.740729 20 C 8.102696 5.857053 1.423550 2.408033 5.814933 21 C 8.644692 6.212371 2.404045 2.350405 7.011385 22 C 9.550338 7.425169 7.827184 5.344384 9.936699 23 C 8.341549 5.963426 5.468051 3.094479 8.093930 24 C 8.836449 6.535351 6.705622 4.216603 9.212453 25 C 8.236386 5.762409 5.637882 3.360748 8.768036 26 C 9.256044 7.173982 6.762926 4.648034 8.587841 27 H 4.692330 4.430883 7.477398 5.464778 2.942134 28 H 2.946156 0.969485 7.031437 4.040836 5.572414 29 H 0.969289 2.715808 8.585114 6.401752 4.797943 30 H 8.676025 6.670501 0.969933 3.925273 5.887581 31 H 10.894821 8.992759 9.860059 7.339391 11.676117 32 H 10.344371 8.318335 9.293289 6.733221 11.483185 33 H 6.623733 4.997211 3.440265 3.328592 3.235178 34 H 6.202511 4.374666 4.181380 2.551280 3.866239 35 H 7.780229 5.248546 3.248214 2.075643 7.303872 36 H 6.376472 4.215828 2.449051 2.075952 4.753392 37 H 8.476134 6.379818 2.079099 3.119363 5.647369 38 H 9.561078 7.098522 2.427754 3.285132 7.917804 39 H 8.963831 6.585597 3.258853 2.797361 7.232096 40 H 8.231637 5.766914 5.622261 3.633665 8.961057 41 H 9.644180 7.700730 7.114658 5.243866 8.583191 11 12 13 14 15 11 O 0.000000 12 N 8.403197 0.000000 13 N 6.744089 4.628036 0.000000 14 N 7.490977 3.068669 2.262574 0.000000 15 N 7.641544 2.323399 4.043835 3.717865 0.000000 16 N 6.747937 4.173133 2.461537 3.593271 2.416962 17 C 5.142148 8.342508 4.570579 6.626800 6.853683 18 C 6.695435 6.043644 1.444230 3.640368 5.192855 19 C 5.892938 7.828156 3.548640 5.712602 6.579590 20 C 7.325064 7.984377 3.702621 5.961303 6.594197 21 C 7.635884 6.717279 2.523796 4.699362 5.486738 22 C 7.651651 1.352993 3.528790 2.559705 1.344779 23 C 6.740824 3.647295 1.389188 2.300753 2.677841 24 C 7.205974 2.420010 2.208579 1.385137 2.375218 25 C 7.178709 4.278482 1.385888 1.306315 4.432081 26 C 7.199879 3.540112 3.564208 4.027003 1.341533 27 H 3.215126 9.395928 7.211686 8.624938 7.872212 28 H 2.781165 7.689230 5.211087 5.894837 7.363239 29 H 3.397104 10.817608 8.134057 9.088713 10.270700 30 H 8.395819 9.869381 5.415473 7.624094 8.549876 31 H 8.877025 1.007723 5.521015 4.073212 2.512172 32 H 8.632909 1.007143 4.735492 2.793192 3.240167 33 H 5.957052 9.262742 5.434785 7.575248 7.649660 34 H 4.925422 7.687467 4.383946 6.333584 6.037271 35 H 7.182738 6.604313 2.046148 3.858223 6.055777 36 H 6.163481 8.579369 4.142010 6.206467 7.516200 37 H 7.526237 8.306556 4.383621 6.618212 6.658783 38 H 8.663484 7.112844 3.048135 4.997108 6.048874 39 H 7.660755 6.190602 2.626554 4.649461 4.699400 40 H 7.500885 5.193227 2.146187 2.125307 5.511339 41 H 7.478701 4.377384 4.487099 5.113928 2.055053 16 17 18 19 20 16 N 0.000000 17 C 4.634731 0.000000 18 C 3.126435 3.568689 0.000000 19 C 4.269568 1.515021 2.296914 0.000000 20 C 4.190913 2.568370 2.410342 1.563173 0.000000 21 C 3.208090 3.585213 1.537421 2.430499 1.532479 22 C 2.820838 7.075038 4.881963 6.581478 6.693244 23 C 1.341428 4.950435 2.550905 4.267253 4.341825 24 C 2.445633 6.210308 3.626764 5.509594 5.666288 25 C 3.525174 5.725324 2.521803 4.648305 4.914954 26 C 1.337075 5.736821 4.428233 5.544378 5.471431 27 H 6.505489 3.925634 6.800854 5.296362 6.396580 28 H 6.213460 4.733254 5.098706 4.756521 6.243270 29 H 8.934866 5.982303 7.662400 6.482501 8.033821 30 H 6.149950 3.473383 4.002731 2.707874 1.960015 31 H 4.726204 9.002836 6.906883 8.596097 8.725227 32 H 4.782354 8.714184 6.178944 8.084022 8.296428 33 H 5.370877 1.097568 4.319824 2.144490 2.697726 34 H 3.919584 1.095115 3.661051 2.158350 2.939062 35 H 4.149911 4.179976 1.100302 2.743594 2.883661 36 H 5.256451 2.155810 2.811056 1.101455 2.164175 37 H 4.261783 2.581348 3.269705 2.210609 1.099782 38 H 3.950321 4.547996 2.205214 3.297091 2.173659 39 H 2.413410 3.818567 2.156639 3.015929 2.172130 40 H 4.511642 6.023369 2.790859 4.811015 5.134786 41 H 2.059429 5.916943 5.155726 5.943304 5.789684 21 22 23 24 25 21 C 0.000000 22 C 5.464756 0.000000 23 C 3.153937 2.383186 0.000000 24 C 4.408387 1.412079 1.397679 0.000000 25 C 3.734970 3.514994 2.209020 2.117844 0.000000 26 C 4.495278 2.304964 2.212976 2.662995 4.354008 27 H 7.107623 8.341319 7.053292 7.974267 8.157444 28 H 6.372338 6.955673 5.709031 6.085946 5.331191 29 H 8.669427 10.040777 8.666317 9.218885 8.415875 30 H 3.250593 8.604298 6.233909 7.506008 6.455194 31 H 7.483744 2.043483 4.426612 3.323236 5.265121 32 H 6.999184 2.055092 4.007083 2.633747 4.092052 33 H 4.004700 7.962768 5.807816 7.125620 6.639848 34 H 3.631529 6.406631 4.453576 5.713737 5.607229 35 H 2.189235 5.564478 3.379451 4.207612 2.577768 36 H 3.105563 7.390515 5.076611 6.218308 5.033273 37 H 2.179101 6.972010 4.732451 6.116755 5.695027 38 H 1.092294 5.937383 3.767222 4.859486 4.022138 39 H 1.090932 4.888353 2.734014 4.051748 3.938689 40 H 4.084114 4.550144 3.236350 3.175541 1.082804 41 H 4.991852 3.264579 3.203066 3.750178 5.390481 26 27 28 29 30 26 C 0.000000 27 H 6.990993 0.000000 28 H 6.990541 5.059019 0.000000 29 H 9.734051 5.167723 3.222550 0.000000 30 H 7.425081 7.292187 7.207888 8.401571 0.000000 31 H 3.846178 9.783229 8.417410 11.480025 10.642599 32 H 4.355541 9.892678 7.656597 10.837117 10.114566 33 H 6.452112 4.256157 5.707202 6.567074 3.098065 34 H 4.888178 3.529566 4.890964 6.388052 4.232013 35 H 5.414274 7.527649 5.222775 7.716511 4.023847 36 H 6.549776 5.791852 4.717524 6.155417 2.501995 37 H 5.421860 6.139465 6.831682 8.460117 2.309711 38 H 5.155135 8.177104 7.225395 9.529478 3.379885 39 H 3.611626 6.958161 6.715195 9.094009 4.014009 40 H 5.416649 8.637292 5.326957 8.304516 6.419267 41 H 1.087643 6.863935 7.609408 10.150840 7.697531 31 32 33 34 35 31 H 0.000000 32 H 1.748599 0.000000 33 H 9.897757 9.671524 0.000000 34 H 8.267087 8.156052 1.789665 0.000000 35 H 7.529707 6.585761 4.872844 4.491514 0.000000 36 H 9.400667 8.734626 2.574777 3.058821 2.833463 37 H 8.956073 8.734519 2.416386 2.732914 3.908820 38 H 7.897305 7.326351 4.847909 4.681959 2.430526 39 H 6.861172 6.609779 4.239630 3.549905 3.049103 40 H 6.196323 4.863894 6.909604 6.091721 2.395632 41 H 4.490745 5.271000 6.509315 4.966255 6.199182 36 37 38 39 40 36 H 0.000000 37 H 2.949521 0.000000 38 H 3.742004 2.810751 0.000000 39 H 3.901522 2.330429 1.787133 0.000000 40 H 4.959729 6.048744 4.227049 4.534012 0.000000 41 H 7.007591 5.531399 5.676159 4.001306 6.437085 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.533529 0.475363 0.932928 2 15 0 3.359407 -2.056066 -0.621982 3 8 0 4.051225 -0.734164 -0.008034 4 8 0 2.321581 1.051479 0.089689 5 8 0 2.768132 -0.241169 2.136700 6 8 0 4.548881 -2.634636 -1.511252 7 8 0 2.321156 -1.386672 -1.634300 8 8 0 -0.515408 4.531110 -0.847007 9 8 0 -0.513277 1.090697 -0.729949 10 8 0 4.639854 1.382643 1.276721 11 8 0 2.837949 -3.038503 0.339441 12 7 0 -5.564206 -2.907561 0.358644 13 7 0 -2.744270 0.492400 -1.022279 14 7 0 -4.118620 -1.166505 -1.713972 15 7 0 -4.491837 -1.608249 1.958642 16 7 0 -2.984614 0.199769 1.409956 17 6 0 1.280914 1.851539 0.663195 18 6 0 -1.789819 1.570597 -1.133248 19 6 0 0.296218 2.222607 -0.426746 20 6 0 -0.664209 3.385322 -0.015429 21 6 0 -2.059247 2.791589 -0.238682 22 6 0 -4.720762 -1.894932 0.664874 23 6 0 -3.231426 -0.113241 0.129120 24 6 0 -4.077441 -1.126629 -0.330021 25 6 0 -3.303030 -0.212646 -2.076500 26 6 0 -3.660769 -0.595076 2.245901 27 1 0 3.313616 -0.855239 2.651179 28 1 0 1.704142 -2.041131 -1.996070 29 1 0 4.923564 -1.986775 -2.127216 30 1 0 0.359146 4.917513 -0.683854 31 1 0 -5.997440 -3.428800 1.104381 32 1 0 -5.742682 -3.148810 -0.602752 33 1 0 1.721972 2.766012 1.080163 34 1 0 0.779019 1.293225 1.460481 35 1 0 -1.768270 1.854993 -2.195942 36 1 0 0.838599 2.548009 -1.328489 37 1 0 -0.522986 3.659041 1.040344 38 1 0 -2.720071 3.524141 -0.707496 39 1 0 -2.489541 2.454321 0.705368 40 1 0 -3.067031 0.055708 -3.098633 41 1 0 -3.504550 -0.411712 3.306533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2392489 0.1008420 0.0844980 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2897.9876051462 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.72831903 A.U. after 13 cycles Convg = 0.6524D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010551532 RMS 0.001680119 Step number 5 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00253 0.00297 0.00865 0.01181 0.01357 Eigenvalues --- 0.01812 0.02092 0.02174 0.02218 0.02231 Eigenvalues --- 0.02255 0.02302 0.02364 0.02384 0.02430 Eigenvalues --- 0.02510 0.02887 0.02903 0.02932 0.03530 Eigenvalues --- 0.04357 0.04715 0.04862 0.04991 0.05259 Eigenvalues --- 0.05272 0.05330 0.05394 0.05398 0.05429 Eigenvalues --- 0.05446 0.05524 0.05818 0.06049 0.06171 Eigenvalues --- 0.06717 0.07602 0.08126 0.08782 0.11582 Eigenvalues --- 0.12305 0.13722 0.13816 0.13943 0.14724 Eigenvalues --- 0.14781 0.15012 0.15535 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16232 0.16780 0.17064 0.19005 0.20451 Eigenvalues --- 0.21364 0.21515 0.21883 0.22031 0.22144 Eigenvalues --- 0.23571 0.23612 0.24408 0.24918 0.24997 Eigenvalues --- 0.25001 0.25011 0.25162 0.25814 0.26043 Eigenvalues --- 0.27488 0.27983 0.28095 0.33883 0.34044 Eigenvalues --- 0.34226 0.34264 0.34278 0.34417 0.34535 Eigenvalues --- 0.38178 0.38531 0.39760 0.39971 0.41671 Eigenvalues --- 0.43170 0.44043 0.44269 0.48287 0.49699 Eigenvalues --- 0.50443 0.50871 0.51108 0.52221 0.53029 Eigenvalues --- 0.53642 0.55807 0.56907 0.61100 0.61918 Eigenvalues --- 0.63179 0.65360 0.77107 0.77275 0.81014 Eigenvalues --- 0.91786 0.93879 0.95985 0.98244 0.99898 Eigenvalues --- 0.99951 1.021761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.18004 -0.18004 Cosine: 0.962 > 0.500 Length: 1.039 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.22675340 RMS(Int)= 0.00485897 Iteration 2 RMS(Cart)= 0.01393921 RMS(Int)= 0.00017908 Iteration 3 RMS(Cart)= 0.00006558 RMS(Int)= 0.00017770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05667 0.00886 0.01274 0.01424 0.02698 3.08366 R2 2.99495 0.00650 0.01028 0.01099 0.02127 3.01622 R3 3.01666 0.01010 0.01286 0.01550 0.02836 3.04501 R4 2.78073 0.00093 0.00046 0.00124 0.00171 2.78244 R5 3.04883 0.00846 0.01259 0.01376 0.02636 3.07519 R6 3.01196 0.00946 0.01229 0.01426 0.02655 3.03851 R7 3.01815 0.01055 0.01285 0.01590 0.02876 3.04690 R8 2.77824 0.00043 0.00067 0.00071 0.00138 2.77962 R9 2.70699 0.00561 0.00831 0.01286 0.02116 2.72816 R10 1.83150 0.00201 0.00613 0.00353 0.00966 1.84116 R11 1.83169 0.00256 0.00591 0.00429 0.01020 1.84189 R12 1.83206 0.00244 0.00628 0.00420 0.01048 1.84254 R13 2.69012 -0.00057 -0.00022 -0.00182 -0.00203 2.68809 R14 1.83291 0.00040 -0.00069 0.00078 0.00009 1.83300 R15 2.68748 0.00070 -0.00098 0.00308 0.00230 2.68978 R16 2.69141 0.00122 -0.00066 0.00447 0.00373 2.69514 R17 2.55679 -0.00055 0.00243 -0.00061 0.00182 2.55861 R18 1.90432 0.00045 0.00444 0.00081 0.00525 1.90957 R19 1.90322 0.00051 0.00436 0.00092 0.00528 1.90851 R20 2.72920 -0.00004 0.00101 0.00006 0.00108 2.73028 R21 2.62518 -0.00035 0.00353 -0.00005 0.00350 2.62868 R22 2.61895 0.00007 0.00220 0.00053 0.00270 2.62165 R23 2.61753 0.00038 0.00326 0.00142 0.00469 2.62222 R24 2.46858 0.00092 -0.00245 0.00130 -0.00118 2.46740 R25 2.54126 0.00027 -0.00010 0.00071 0.00061 2.54187 R26 2.53513 0.00021 -0.00136 0.00015 -0.00114 2.53399 R27 2.53493 -0.00035 -0.00015 -0.00073 -0.00088 2.53405 R28 2.52671 -0.00008 -0.00025 -0.00010 -0.00028 2.52643 R29 2.86298 0.00130 -0.00164 0.00508 0.00344 2.86642 R30 2.07410 0.00010 -0.00029 0.00018 -0.00011 2.07399 R31 2.06947 -0.00067 -0.00005 -0.00248 -0.00253 2.06694 R32 2.90530 -0.00077 -0.00039 -0.00414 -0.00428 2.90102 R33 2.07927 -0.00004 0.00006 -0.00011 -0.00005 2.07922 R34 2.95397 0.00057 0.00188 0.00240 0.00400 2.95797 R35 2.08145 -0.00060 0.00033 -0.00204 -0.00170 2.07975 R36 2.89597 0.00077 -0.00086 0.00150 0.00057 2.89653 R37 2.07829 -0.00028 0.00036 -0.00093 -0.00057 2.07772 R38 2.06414 0.00006 -0.00014 0.00014 -0.00000 2.06414 R39 2.06156 0.00017 -0.00034 0.00055 0.00020 2.06177 R40 2.66844 -0.00032 0.00021 -0.00104 -0.00089 2.66755 R41 2.64123 0.00018 -0.00022 -0.00006 -0.00030 2.64093 R42 2.04620 0.00026 0.00399 0.00075 0.00474 2.05095 R43 2.05535 0.00032 0.00468 0.00105 0.00573 2.06108 A1 1.77936 0.00057 -0.00596 0.00346 -0.00261 1.77675 A2 1.83018 0.00053 -0.00402 0.00225 -0.00190 1.82828 A3 1.93514 -0.00065 0.00037 -0.00364 -0.00322 1.93192 A4 1.76984 0.00003 -0.00534 0.00005 -0.00543 1.76441 A5 2.06588 -0.00062 0.00595 -0.00307 0.00288 2.06876 A6 2.04998 0.00033 0.00658 0.00192 0.00849 2.05847 A7 1.76168 -0.00078 -0.00601 -0.00493 -0.01102 1.75066 A8 1.74827 0.00062 -0.00803 0.00311 -0.00500 1.74327 A9 2.03841 -0.00005 0.00287 0.00172 0.00466 2.04307 A10 1.85838 -0.00000 -0.00076 -0.00191 -0.00289 1.85549 A11 1.96816 0.00082 0.00400 0.00434 0.00830 1.97646 A12 2.05330 -0.00067 0.00553 -0.00302 0.00247 2.05577 A13 2.34173 -0.00070 0.00329 -0.00708 -0.00380 2.33793 A14 2.14785 -0.00299 -0.00799 -0.01721 -0.02520 2.12264 A15 1.99855 -0.00068 -0.00755 -0.00954 -0.01708 1.98147 A16 1.98276 -0.00031 -0.01025 -0.00773 -0.01798 1.96478 A17 1.94692 0.00040 -0.00922 -0.00144 -0.01066 1.93626 A18 1.89298 -0.00028 0.00320 -0.00199 0.00122 1.89420 A19 1.87797 0.00120 0.00076 0.01203 0.01195 1.88992 A20 2.08018 -0.00002 -0.00065 -0.00029 -0.00094 2.07923 A21 2.10111 0.00006 -0.00007 0.00039 0.00031 2.10142 A22 2.10171 -0.00004 0.00070 -0.00021 0.00047 2.10219 A23 2.24070 0.00057 0.00199 0.00332 0.00536 2.24606 A24 2.19913 -0.00115 -0.00141 -0.00527 -0.00662 2.19251 A25 1.84139 0.00058 -0.00089 0.00199 0.00083 1.84222 A26 1.81079 -0.00032 -0.00128 -0.00027 -0.00190 1.80889 A27 2.06288 -0.00018 -0.00246 -0.00048 -0.00283 2.06005 A28 1.94465 0.00013 -0.00472 0.00090 -0.00372 1.94093 A29 1.89752 0.00026 -0.00383 -0.00024 -0.00415 1.89338 A30 1.90234 -0.00021 -0.00260 0.00425 0.00160 1.90395 A31 1.91737 -0.00011 0.00004 -0.00931 -0.00932 1.90805 A32 1.90755 0.00119 0.00030 0.01583 0.01607 1.92362 A33 1.92918 -0.00122 0.00501 -0.01303 -0.00810 1.92108 A34 1.90960 0.00013 0.00108 0.00284 0.00390 1.91350 A35 1.89599 0.00067 -0.00161 0.00453 0.00299 1.89899 A36 1.83412 -0.00027 0.00094 -0.00269 -0.00197 1.83215 A37 1.92147 -0.00001 0.00121 0.00368 0.00491 1.92638 A38 2.01792 -0.00037 0.00055 -0.00297 -0.00219 2.01573 A39 1.85471 0.00020 -0.00305 0.00192 -0.00117 1.85354 A40 1.93921 -0.00019 0.00208 -0.00395 -0.00198 1.93723 A41 1.90490 0.00087 -0.00298 0.00725 0.00449 1.90938 A42 1.87334 -0.00153 0.00205 -0.00438 -0.00315 1.87019 A43 1.91812 0.00004 0.00242 -0.00691 -0.00426 1.91386 A44 1.97384 0.00130 0.00023 0.01129 0.01188 1.98572 A45 1.91908 -0.00148 0.00174 -0.01544 -0.01389 1.90519 A46 1.87363 0.00078 -0.00335 0.00798 0.00477 1.87840 A47 1.96141 -0.00071 0.00170 -0.00874 -0.00674 1.95466 A48 1.89852 -0.00005 -0.00373 -0.00043 -0.00391 1.89461 A49 1.92521 0.00025 0.00314 -0.00051 0.00244 1.92765 A50 1.80574 0.00086 -0.00123 0.00324 0.00101 1.80675 A51 1.93781 -0.00014 -0.00113 0.00285 0.00192 1.93973 A52 1.93175 -0.00018 0.00092 0.00390 0.00516 1.93692 A53 1.80588 0.00009 -0.00067 -0.00325 -0.00466 1.80123 A54 1.97024 -0.00041 0.00060 -0.00090 -0.00012 1.97012 A55 1.90405 0.00014 -0.00063 -0.00140 -0.00178 1.90226 A56 1.93202 0.00045 -0.00271 0.00546 0.00298 1.93500 A57 1.93132 -0.00022 0.00090 0.00081 0.00189 1.93321 A58 1.91785 -0.00006 0.00236 -0.00084 0.00139 1.91924 A59 2.07536 0.00001 -0.00087 -0.00005 -0.00091 2.07445 A60 2.13147 0.00019 0.00017 0.00059 0.00078 2.13225 A61 2.07635 -0.00020 0.00070 -0.00051 0.00013 2.07648 A62 2.24611 0.00057 -0.00182 0.00281 0.00104 2.24715 A63 1.82977 -0.00026 -0.00124 -0.00091 -0.00234 1.82744 A64 2.20709 -0.00030 0.00305 -0.00151 0.00151 2.20860 A65 2.31142 -0.00076 -0.00007 -0.00292 -0.00286 2.30857 A66 1.94667 0.00034 0.00147 0.00131 0.00264 1.94932 A67 2.02507 0.00042 -0.00141 0.00168 0.00022 2.02529 A68 1.99554 -0.00031 0.00185 -0.00011 0.00118 1.99672 A69 2.09914 0.00053 -0.00419 0.00241 -0.00195 2.09719 A70 2.18831 -0.00020 0.00233 -0.00141 0.00074 2.18906 A71 2.25024 0.00013 0.00484 0.00025 0.00470 2.25495 A72 2.00988 0.00018 -0.00242 0.00192 -0.00107 2.00881 A73 2.02286 -0.00028 -0.00245 -0.00100 -0.00401 2.01885 D1 -1.00394 -0.00194 -0.00730 -0.03778 -0.04514 -1.04908 D2 0.83534 -0.00157 -0.01655 -0.03591 -0.05239 0.78295 D3 3.06437 -0.00120 -0.01089 -0.03428 -0.04518 3.01919 D4 2.79120 0.00114 -0.00165 0.01651 0.01498 2.80618 D5 0.90506 0.00041 0.00621 0.01314 0.01927 0.92433 D6 -1.36471 0.00039 -0.00214 0.01272 0.01054 -1.35417 D7 1.03166 0.00002 0.00505 0.00565 0.01062 1.04228 D8 2.87799 0.00079 -0.00459 0.01002 0.00549 2.88349 D9 -1.12550 0.00023 0.00336 0.00734 0.01072 -1.11478 D10 3.07466 0.00014 -0.00183 0.00458 0.00291 3.07757 D11 1.16951 0.00018 0.00312 0.00703 0.01000 1.17952 D12 -1.06833 0.00058 0.00046 0.00739 0.00784 -1.06048 D13 -0.91652 0.00017 0.00657 0.00780 0.01429 -0.90223 D14 0.90145 0.00056 -0.00462 0.00888 0.00430 0.90575 D15 -3.10481 0.00030 0.00481 0.00661 0.01146 -3.09335 D16 -2.97731 0.00128 0.00749 0.03022 0.03779 -2.93952 D17 1.47820 0.00190 0.01720 0.03493 0.05211 1.53032 D18 -0.74929 0.00129 0.00839 0.03303 0.04137 -0.70792 D19 -3.14058 0.00068 -0.00958 0.00111 -0.00847 3.13413 D20 1.06471 -0.00077 -0.00605 -0.02029 -0.02638 1.03833 D21 -1.02744 -0.00073 -0.00579 -0.02075 -0.02650 -1.05393 D22 -1.18018 0.00029 -0.00961 -0.00819 -0.01821 -1.19839 D23 3.11425 -0.00034 -0.00681 -0.00701 -0.01340 3.10084 D24 0.99244 -0.00023 -0.00755 -0.01125 -0.01880 0.97364 D25 -2.81672 0.00050 0.00405 0.01856 0.02278 -2.79394 D26 -0.64733 0.00026 0.00438 0.01594 0.02066 -0.62667 D27 1.44219 -0.00012 0.00797 0.01163 0.01973 1.46192 D28 2.59851 0.00056 -0.01257 -0.03103 -0.04365 2.55486 D29 0.45338 -0.00060 -0.01235 -0.04636 -0.05886 0.39453 D30 -1.57886 -0.00070 -0.01078 -0.04974 -0.06052 -1.63938 D31 -0.00724 -0.00005 -0.00864 -0.00198 -0.01062 -0.01786 D32 3.13862 -0.00022 -0.00820 -0.01018 -0.01837 3.12025 D33 -3.12816 0.00010 -0.00738 0.00422 -0.00317 -3.13133 D34 0.01770 -0.00007 -0.00694 -0.00398 -0.01092 0.00678 D35 1.20490 -0.00008 0.01398 0.00589 0.01980 1.22469 D36 -0.85102 0.00003 0.01358 0.00795 0.02155 -0.82946 D37 -3.01135 0.00036 0.01287 0.01358 0.02648 -2.98488 D38 -1.85935 -0.00013 0.02292 0.00494 0.02780 -1.83154 D39 2.36792 -0.00003 0.02253 0.00700 0.02956 2.39749 D40 0.20759 0.00031 0.02181 0.01263 0.03448 0.24207 D41 0.06374 0.00026 0.00249 0.00969 0.01222 0.07596 D42 -3.09936 0.00060 0.00185 0.02869 0.03061 -3.06874 D43 3.14041 0.00024 -0.00503 0.01020 0.00515 -3.13762 D44 -0.02269 0.00058 -0.00568 0.02921 0.02354 0.00085 D45 3.11377 -0.00107 0.00115 -0.05520 -0.05397 3.05981 D46 -0.04756 -0.00013 -0.00475 -0.00835 -0.01303 -0.06059 D47 0.03508 -0.00113 0.00838 -0.05610 -0.04774 -0.01266 D48 -3.12625 -0.00020 0.00248 -0.00926 -0.00681 -3.13305 D49 -3.13427 -0.00045 0.00238 -0.02158 -0.01922 3.12970 D50 0.01446 -0.00070 0.00306 -0.03488 -0.03185 -0.01739 D51 -0.03054 0.00114 -0.00706 0.05597 0.04888 0.01834 D52 3.13196 0.00014 -0.00086 0.00630 0.00548 3.13744 D53 -3.13316 -0.00032 0.00148 -0.01616 -0.01464 3.13538 D54 0.00430 -0.00016 0.00105 -0.00822 -0.00714 -0.00284 D55 -0.01390 0.00054 -0.00136 0.02865 0.02730 0.01340 D56 -3.13296 -0.00071 0.00403 -0.03759 -0.03360 3.11662 D57 3.11737 0.00052 -0.00257 0.02844 0.02589 -3.13992 D58 0.00162 0.00010 -0.00174 0.00557 0.00380 0.00542 D59 0.01062 -0.00049 0.00161 -0.02634 -0.02474 -0.01412 D60 3.12954 0.00077 -0.00381 0.04035 0.03648 -3.11716 D61 1.32070 -0.00079 0.03965 -0.22767 -0.18775 1.13295 D62 -2.87861 -0.00129 0.04034 -0.22103 -0.18091 -3.05952 D63 -0.78453 -0.00047 0.03745 -0.21418 -0.17678 -0.96131 D64 -2.88787 -0.00021 0.03435 -0.21350 -0.17888 -3.06675 D65 -0.80399 -0.00071 0.03503 -0.20686 -0.17205 -0.97603 D66 1.29009 0.00011 0.03214 -0.20001 -0.16791 1.12217 D67 -0.78519 -0.00006 0.03889 -0.20801 -0.16885 -0.95404 D68 1.29870 -0.00056 0.03958 -0.20137 -0.16202 1.13668 D69 -2.89041 0.00026 0.03669 -0.19452 -0.15788 -3.04830 D70 0.57434 -0.00049 0.00568 0.01765 0.02327 0.59761 D71 2.66364 -0.00011 0.00231 0.02172 0.02389 2.68753 D72 -1.48209 -0.00036 0.00528 0.01903 0.02430 -1.45779 D73 2.66441 -0.00007 0.00464 0.01969 0.02435 2.68876 D74 -1.52948 0.00032 0.00127 0.02376 0.02497 -1.50451 D75 0.60798 0.00007 0.00424 0.02107 0.02538 0.63336 D76 -1.50334 -0.00022 0.00264 0.01691 0.01961 -1.48373 D77 0.58596 0.00016 -0.00073 0.02098 0.02023 0.60619 D78 2.72341 -0.00008 0.00224 0.01829 0.02064 2.74405 D79 -2.12069 0.00036 0.01927 0.05957 0.07891 -2.04178 D80 -0.07583 0.00046 0.01495 0.05676 0.07167 -0.00416 D81 1.99686 0.00067 0.01477 0.06457 0.07927 2.07612 D82 2.06054 -0.00048 0.02146 0.04658 0.06811 2.12865 D83 -2.17778 -0.00038 0.01714 0.04377 0.06086 -2.11692 D84 -0.10510 -0.00017 0.01696 0.05158 0.06846 -0.03664 D85 -0.05935 0.00002 0.02145 0.05336 0.07476 0.01541 D86 1.98551 0.00013 0.01714 0.05055 0.06752 2.05303 D87 -2.22499 0.00033 0.01695 0.05836 0.07511 -2.14988 D88 1.79647 -0.00054 -0.01232 -0.05323 -0.06562 1.73085 D89 -0.31882 -0.00034 -0.01123 -0.05303 -0.06425 -0.38307 D90 -2.44940 -0.00042 -0.01300 -0.05624 -0.06936 -2.51876 D91 -0.29204 -0.00015 -0.01183 -0.04463 -0.05655 -0.34859 D92 -2.40734 0.00005 -0.01074 -0.04443 -0.05517 -2.46251 D93 1.74527 -0.00004 -0.01251 -0.04765 -0.06028 1.68499 D94 -2.36891 -0.00038 -0.01026 -0.05168 -0.06189 -2.43080 D95 1.79899 -0.00018 -0.00917 -0.05149 -0.06052 1.73846 D96 -0.33160 -0.00027 -0.01093 -0.05470 -0.06563 -0.39723 D97 0.00882 -0.00025 -0.00097 -0.01411 -0.01507 -0.00624 D98 -3.14015 0.00001 -0.00168 -0.00035 -0.00200 3.14103 D99 -3.12850 -0.00042 -0.00053 -0.02231 -0.02282 3.13186 D100 0.00571 -0.00016 -0.00124 -0.00856 -0.00976 -0.00405 D101 0.00585 0.00005 0.00180 0.00255 0.00438 0.01024 D102 -3.12989 -0.00015 0.00237 -0.00834 -0.00600 -3.13588 D103 3.12657 0.00040 0.00111 0.02107 0.02223 -3.13438 D104 -0.00916 0.00020 0.00167 0.01017 0.01185 0.00269 Item Value Threshold Converged? Maximum Force 0.010552 0.002500 NO RMS Force 0.001680 0.001667 NO Maximum Displacement 0.912948 0.010000 NO RMS Displacement 0.232243 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.999522 0.000000 3 O 1.631800 1.627320 0.000000 4 O 1.596117 3.394545 2.505119 0.000000 5 O 1.611352 3.357340 2.568730 2.476638 0.000000 6 O 4.108459 1.607911 2.483892 4.624636 4.736690 7 O 3.420667 1.612352 2.479607 3.020681 3.954024 8 O 6.114398 7.788559 7.164089 4.690268 6.538616 9 O 4.344983 4.928253 4.869663 2.848919 4.539960 10 O 1.472402 4.152269 2.555108 2.638290 2.643453 11 O 3.653900 1.470913 2.643775 4.187365 3.327301 12 N 9.389647 8.312673 9.325720 8.546977 8.647395 13 N 6.428609 6.367208 6.755431 5.068651 6.274489 14 N 8.020319 7.161330 7.982176 6.820764 7.767564 15 N 8.041386 7.596265 8.306067 7.292706 7.080193 16 N 6.326366 6.577574 6.898351 5.348610 5.576494 17 C 2.654785 4.663004 3.871639 1.443677 2.959967 18 C 5.744805 6.225493 6.281073 4.242021 5.828801 19 C 3.930959 5.344318 4.832334 2.402800 4.331930 20 C 5.224825 6.830619 6.301696 3.824252 5.395990 21 C 6.101717 7.171540 6.974800 4.668303 6.046086 22 C 8.285438 7.534968 8.381687 7.394153 7.537420 23 C 6.629421 6.491797 6.982179 5.482226 6.134050 24 C 7.619730 6.977458 7.733706 6.538555 7.112071 25 C 7.345157 6.798097 7.415482 6.000886 7.288160 26 C 7.108351 7.116729 7.588795 6.337515 6.131295 27 H 2.190713 3.474998 2.775391 3.358723 0.974298 28 H 4.288274 2.161951 3.358252 3.811018 4.591825 29 H 4.166931 2.176833 2.598917 4.566917 5.091470 30 H 5.882161 7.830140 7.020146 4.577082 6.440114 31 H 9.939739 8.841805 9.878406 9.207068 9.070745 32 H 9.755552 8.502143 9.585248 8.843570 9.151454 33 H 2.908279 5.407683 4.349761 2.079670 3.340346 34 H 2.916926 4.743654 4.132760 2.079799 2.590099 35 H 6.307836 6.678653 6.736233 4.739915 6.615409 36 H 4.139348 5.514138 4.908034 2.604115 4.898368 37 H 5.191043 7.122767 6.465746 4.016072 5.164735 38 H 7.122674 8.189809 7.995661 5.657017 7.120156 39 H 6.184268 7.241031 7.104789 4.909334 5.840912 40 H 7.633664 7.057345 7.634001 6.217837 7.793017 41 H 7.221017 7.488407 7.835505 6.613365 6.072052 6 7 8 9 10 6 O 0.000000 7 O 2.577082 0.000000 8 O 8.971396 6.752907 0.000000 9 O 6.233555 3.755040 3.401710 0.000000 10 O 4.911011 4.677550 6.566037 5.461703 0.000000 11 O 2.572085 2.640928 8.472628 5.449542 4.872994 12 N 9.478833 7.518165 9.056819 6.526632 10.826021 13 N 7.654778 5.104112 4.572760 2.332200 7.669203 14 N 8.261521 5.904939 6.753976 4.342942 9.382843 15 N 9.005479 6.993468 7.845027 5.523991 9.400052 16 N 8.096053 5.818354 5.481998 3.425019 7.581330 17 C 6.006681 4.156879 3.598091 2.402498 3.441192 18 C 7.502268 4.953070 3.186178 1.423368 6.820162 19 C 6.613187 4.390142 2.478166 1.426206 4.742209 20 C 8.154239 5.889995 1.422473 2.408544 5.887393 21 C 8.546117 6.088334 2.400074 2.347737 7.003280 22 C 8.829556 6.719521 7.817078 5.346167 9.691314 23 C 7.889055 5.470841 5.449882 3.113210 7.941278 24 C 8.250635 5.932552 6.679830 4.213126 9.000438 25 C 7.906591 5.410864 5.578111 3.350155 8.624826 26 C 8.626926 6.540397 6.783874 4.671850 8.395683 27 H 4.708800 4.412281 7.504608 5.457501 2.950242 28 H 2.986084 0.975031 7.152336 3.945244 5.604147 29 H 0.974685 2.722969 8.752396 6.237061 4.802897 30 H 8.951371 6.911406 0.969981 3.899315 6.123364 31 H 10.011095 8.189508 9.857208 7.334903 11.373641 32 H 9.558547 7.590565 9.267994 6.720462 11.200504 33 H 6.653512 5.049724 3.553480 3.354028 3.210100 34 H 6.233014 4.389260 4.131062 2.619903 3.860773 35 H 7.798820 5.264484 3.167633 2.080151 7.302145 36 H 6.581614 4.470584 2.446257 2.073943 4.761250 37 H 8.515468 6.394496 2.079656 3.152432 5.738067 38 H 9.519631 7.030471 2.438268 3.287606 7.955606 39 H 8.714410 6.308269 3.274369 2.780939 7.150536 40 H 8.018545 5.549218 5.541936 3.613806 8.841219 41 H 9.040970 7.103157 7.148226 5.284816 8.425575 11 12 13 14 15 11 O 0.000000 12 N 7.740087 0.000000 13 N 6.556208 4.628276 0.000000 14 N 7.145850 3.068173 2.264134 0.000000 15 N 6.946355 2.323885 4.045277 3.719517 0.000000 16 N 6.292997 4.175395 2.463406 3.597040 2.418995 17 C 5.214134 8.296395 4.559218 6.587701 6.820057 18 C 6.652509 6.045200 1.444800 3.638694 5.199607 19 C 5.995462 7.819790 3.556175 5.701284 6.583451 20 C 7.344464 8.003812 3.703105 5.964940 6.625224 21 C 7.517947 6.729617 2.520594 4.714919 5.491943 22 C 7.033540 1.353957 3.528485 2.559924 1.345101 23 C 6.366280 3.648137 1.391037 2.304735 2.677866 24 C 6.746939 2.420953 2.207927 1.387617 2.375176 25 C 7.016537 4.277194 1.387320 1.305691 4.432970 26 C 6.566125 3.539011 3.563590 4.026546 1.340932 27 H 3.192813 9.083429 7.090840 8.440642 7.524738 28 H 2.779604 6.801321 4.840467 5.285302 6.517180 29 H 3.410744 9.996301 7.794731 8.506624 9.546845 30 H 8.589829 9.866233 5.384786 7.587509 8.576391 31 H 8.124882 1.010502 5.523394 4.075308 2.512560 32 H 8.039757 1.009939 4.736330 2.791959 3.243499 33 H 6.002536 9.301174 5.485083 7.593144 7.723405 34 H 4.979404 7.695637 4.398785 6.349524 6.031608 35 H 7.273255 6.602600 2.045743 3.856170 6.058021 36 H 6.394823 8.583193 4.173422 6.215008 7.528909 37 H 7.512282 8.376485 4.416062 6.660178 6.742816 38 H 8.571063 7.111931 3.033923 5.013021 6.029044 39 H 7.376342 6.216191 2.628035 4.678813 4.709653 40 H 7.468690 5.194783 2.148376 2.127316 5.514829 41 H 6.831506 4.379018 4.488350 5.116307 2.056286 16 17 18 19 20 16 N 0.000000 17 C 4.623993 0.000000 18 C 3.135720 3.569622 0.000000 19 C 4.287539 1.516843 2.309505 0.000000 20 C 4.219839 2.581701 2.404365 1.565290 0.000000 21 C 3.197727 3.566995 1.535155 2.433370 1.532779 22 C 2.822142 7.036262 4.884376 6.578293 6.713806 23 C 1.340962 4.933607 2.556376 4.277141 4.357062 24 C 2.446002 6.176056 3.627188 5.505943 5.678001 25 C 3.528111 5.711069 2.519314 4.650226 4.909563 26 C 1.336928 5.709276 4.435325 5.552685 5.506158 27 H 6.250323 3.928518 6.739508 5.304067 6.357553 28 H 5.619300 4.779920 4.956711 4.842272 6.252711 29 H 8.463595 5.991224 7.505537 6.508453 8.071919 30 H 6.177044 3.535863 3.966239 2.710932 1.959912 31 H 4.729279 8.952382 6.911103 8.587553 8.750485 32 H 4.786790 8.668731 6.179316 8.073746 8.311020 33 H 5.470740 1.097510 4.372582 2.157741 2.800990 34 H 3.909434 1.093776 3.664952 2.153097 2.869822 35 H 4.153893 4.203710 1.100277 2.770217 2.865549 36 H 5.284485 2.146581 2.850196 1.100555 2.168993 37 H 4.338126 2.599046 3.286044 2.213653 1.099481 38 H 3.908456 4.545957 2.203110 3.318034 2.176066 39 H 2.392372 3.752847 2.153418 2.989035 2.173835 40 H 4.516167 6.013710 2.784844 4.810307 5.118102 41 H 2.059209 5.907009 5.165690 5.963340 5.829659 21 22 23 24 25 21 C 0.000000 22 C 5.471957 0.000000 23 C 3.149308 2.382812 0.000000 24 C 4.413982 1.411609 1.397518 0.000000 25 C 3.738978 3.513980 2.212332 2.117770 0.000000 26 C 4.495199 2.302772 2.209656 2.659585 4.353085 27 H 6.976014 8.041451 6.850113 7.741610 8.057351 28 H 6.215205 6.121955 5.134053 5.381935 4.951787 29 H 8.559268 9.310423 8.189559 8.604976 8.026055 30 H 3.247998 8.606909 6.230549 7.491535 6.404932 31 H 7.499305 2.046070 4.428800 3.326048 5.266413 32 H 7.013801 2.058446 4.009968 2.636598 4.090356 33 H 4.087186 8.014536 5.876752 7.169131 6.668799 34 H 3.542113 6.411751 4.461939 5.724066 5.638964 35 H 2.185791 5.563259 3.381244 4.205683 2.574300 36 H 3.140758 7.399860 5.103257 6.231455 5.060305 37 H 2.182867 7.042335 4.789404 6.172366 5.720819 38 H 1.092294 5.926449 3.739891 4.851209 4.022322 39 H 1.091040 4.905782 2.731119 4.067720 3.952915 40 H 4.087941 4.552018 3.241448 3.178447 1.085314 41 H 4.983289 3.265353 3.201726 3.749648 5.392085 26 27 28 29 30 26 C 0.000000 27 H 6.649594 0.000000 28 H 6.237838 5.011757 0.000000 29 H 9.115582 5.171236 3.262281 0.000000 30 H 7.463270 7.385113 7.425665 8.676507 0.000000 31 H 3.845785 9.427594 7.474280 10.595691 10.650850 32 H 4.356747 9.616090 6.810272 10.024900 10.098010 33 H 6.542820 4.238319 5.755707 6.565564 3.220315 34 H 4.868330 3.526201 4.889653 6.383341 4.205392 35 H 5.416581 7.537350 5.258371 7.685580 3.957474 36 H 6.565413 5.849109 4.999194 6.316439 2.484369 37 H 5.509699 6.083817 6.810765 8.493620 2.305221 38 H 5.126574 8.054381 7.120140 9.487564 3.385298 39 H 3.609914 6.712378 6.385740 8.843318 4.026860 40 H 5.417958 8.592731 5.125157 8.017389 6.345393 41 H 1.090677 6.511143 6.891220 9.569267 7.752885 31 32 33 34 35 31 H 0.000000 32 H 1.753674 0.000000 33 H 9.938728 9.699000 0.000000 34 H 8.268657 8.172966 1.790992 0.000000 35 H 7.530903 6.582970 4.919950 4.516885 0.000000 36 H 9.402265 8.737996 2.511584 3.056265 2.900065 37 H 9.034099 8.797403 2.552214 2.645950 3.902654 38 H 7.899234 7.332168 4.946061 4.588237 2.431124 39 H 6.889214 6.639782 4.304133 3.400209 3.048333 40 H 6.200517 4.864470 6.922342 6.129655 2.388642 41 H 4.492269 5.275279 6.627211 4.948559 6.203202 36 37 38 39 40 36 H 0.000000 37 H 2.931929 0.000000 38 H 3.810990 2.794061 0.000000 39 H 3.903350 2.348194 1.788093 0.000000 40 H 4.986989 6.056820 4.235602 4.548748 0.000000 41 H 7.031508 5.625095 5.630467 3.983179 6.440765 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.506930 0.453065 0.786350 2 15 0 3.035981 -2.168654 -0.592755 3 8 0 3.865230 -0.845604 -0.134440 4 8 0 2.277787 1.088309 -0.009429 5 8 0 2.759402 -0.153713 2.078433 6 8 0 4.113571 -2.861174 -1.564657 7 8 0 1.934010 -1.486147 -1.551671 8 8 0 -0.638501 4.697946 -0.690893 9 8 0 -0.458133 1.302051 -0.774541 10 8 0 4.704648 1.280446 1.007430 11 8 0 2.558039 -3.061615 0.473912 12 7 0 -5.179817 -3.076556 0.288672 13 7 0 -2.679362 0.614382 -0.954567 14 7 0 -3.955919 -1.096244 -1.709858 15 7 0 -4.119411 -1.824111 1.934079 16 7 0 -2.775294 0.130130 1.458868 17 6 0 1.364432 2.011943 0.620560 18 6 0 -1.784466 1.745489 -1.039454 19 6 0 0.325810 2.433528 -0.401372 20 6 0 -0.663442 3.529102 0.119424 21 6 0 -2.038461 2.866762 -0.022138 22 6 0 -4.397153 -2.026986 0.633695 23 6 0 -3.070524 -0.102319 0.171629 24 6 0 -3.860407 -1.142133 -0.326294 25 6 0 -3.258060 -0.040723 -2.031879 26 6 0 -3.336800 -0.784094 2.256541 27 1 0 3.304772 -0.783923 2.583073 28 1 0 1.228803 -2.120147 -1.778414 29 1 0 4.455558 -2.248410 -2.241100 30 1 0 0.218315 5.136922 -0.572441 31 1 0 -5.524443 -3.692015 1.012244 32 1 0 -5.395898 -3.255845 -0.681452 33 1 0 1.925395 2.886493 0.974127 34 1 0 0.878907 1.519520 1.467986 35 1 0 -1.863556 2.122821 -2.069976 36 1 0 0.835663 2.839401 -1.288243 37 1 0 -0.455698 3.784506 1.168456 38 1 0 -2.784609 3.588148 -0.362685 39 1 0 -2.353455 2.423397 0.923681 40 1 0 -3.096185 0.322313 -3.041784 41 1 0 -3.162596 -0.649957 3.324827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2257896 0.1117386 0.0888554 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2915.2703362890 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73006321 A.U. after 13 cycles Convg = 0.7427D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004225870 RMS 0.000747090 Step number 6 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 6.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.00298 0.00822 0.01177 0.01356 Eigenvalues --- 0.01800 0.02096 0.02175 0.02218 0.02247 Eigenvalues --- 0.02270 0.02310 0.02363 0.02383 0.02481 Eigenvalues --- 0.02854 0.02888 0.02904 0.03097 0.03516 Eigenvalues --- 0.04177 0.04346 0.04709 0.04913 0.05245 Eigenvalues --- 0.05259 0.05330 0.05416 0.05421 0.05444 Eigenvalues --- 0.05524 0.05560 0.05760 0.06102 0.06249 Eigenvalues --- 0.06680 0.07653 0.08099 0.08749 0.11613 Eigenvalues --- 0.12265 0.13668 0.13841 0.13956 0.14720 Eigenvalues --- 0.14803 0.15306 0.15597 0.15986 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16352 0.16832 0.17188 0.19392 0.20476 Eigenvalues --- 0.21308 0.21484 0.21834 0.22018 0.22197 Eigenvalues --- 0.23579 0.23610 0.24089 0.24905 0.24982 Eigenvalues --- 0.24999 0.25002 0.25261 0.25805 0.25972 Eigenvalues --- 0.27525 0.27935 0.28187 0.33883 0.34044 Eigenvalues --- 0.34245 0.34269 0.34288 0.34416 0.34535 Eigenvalues --- 0.38249 0.38627 0.39753 0.39998 0.41762 Eigenvalues --- 0.43185 0.44075 0.44654 0.49403 0.50212 Eigenvalues --- 0.50727 0.50901 0.51111 0.52107 0.53037 Eigenvalues --- 0.53837 0.55816 0.56759 0.61100 0.62441 Eigenvalues --- 0.63297 0.65195 0.77105 0.77276 0.81022 Eigenvalues --- 0.91756 0.93880 0.95899 0.98256 0.99895 Eigenvalues --- 0.99950 1.023811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.313 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.83720 0.28527 -0.13923 0.01676 Cosine: 0.891 > 0.710 Length: 1.026 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05398874 RMS(Int)= 0.00071542 Iteration 2 RMS(Cart)= 0.00130507 RMS(Int)= 0.00015279 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00015279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08366 -0.00087 0.00278 0.00445 0.00724 3.09089 R2 3.01622 -0.00125 0.00237 0.00266 0.00503 3.02126 R3 3.04501 0.00039 0.00276 0.00574 0.00850 3.05351 R4 2.78244 -0.00076 -0.00009 0.00030 0.00022 2.78265 R5 3.07519 -0.00067 0.00281 0.00437 0.00718 3.08237 R6 3.03851 -0.00038 0.00268 0.00477 0.00745 3.04596 R7 3.04690 -0.00026 0.00264 0.00549 0.00813 3.05503 R8 2.77962 -0.00100 0.00009 -0.00025 -0.00016 2.77947 R9 2.72816 -0.00053 0.00121 0.00439 0.00560 2.73375 R10 1.84116 -0.00227 0.00182 -0.00108 0.00075 1.84190 R11 1.84189 -0.00221 0.00163 -0.00063 0.00100 1.84289 R12 1.84254 -0.00246 0.00178 -0.00102 0.00077 1.84331 R13 2.68809 0.00042 0.00031 -0.00010 0.00021 2.68829 R14 1.83300 0.00014 -0.00038 0.00060 0.00022 1.83322 R15 2.68978 -0.00061 -0.00094 0.00055 -0.00013 2.68964 R16 2.69514 -0.00049 -0.00095 0.00219 0.00120 2.69634 R17 2.55861 -0.00159 0.00095 -0.00225 -0.00130 2.55731 R18 1.90957 -0.00205 0.00153 -0.00236 -0.00083 1.90875 R19 1.90851 -0.00204 0.00148 -0.00228 -0.00080 1.90771 R20 2.73028 -0.00033 0.00040 -0.00085 -0.00045 2.72982 R21 2.62868 -0.00139 0.00135 -0.00256 -0.00118 2.62750 R22 2.62165 -0.00113 0.00075 -0.00150 -0.00072 2.62094 R23 2.62222 -0.00135 0.00101 -0.00146 -0.00049 2.62172 R24 2.46740 0.00142 -0.00105 0.00289 0.00184 2.46924 R25 2.54187 0.00049 -0.00010 0.00086 0.00076 2.54264 R26 2.53399 0.00046 -0.00051 0.00094 0.00048 2.53447 R27 2.53405 0.00024 0.00011 -0.00028 -0.00018 2.53387 R28 2.52643 0.00047 0.00003 0.00034 0.00042 2.52684 R29 2.86642 -0.00088 -0.00128 -0.00044 -0.00173 2.86469 R30 2.07399 -0.00038 -0.00022 -0.00059 -0.00082 2.07317 R31 2.06694 0.00044 0.00041 -0.00009 0.00031 2.06725 R32 2.90102 0.00022 0.00050 -0.00234 -0.00165 2.89937 R33 2.07922 -0.00025 0.00002 -0.00063 -0.00061 2.07861 R34 2.95797 -0.00086 0.00047 -0.00133 -0.00114 2.95683 R35 2.07975 -0.00001 0.00046 -0.00102 -0.00055 2.07919 R36 2.89653 -0.00076 -0.00065 -0.00253 -0.00328 2.89325 R37 2.07772 0.00012 0.00029 -0.00018 0.00011 2.07783 R38 2.06414 0.00004 -0.00009 0.00021 0.00012 2.06425 R39 2.06177 0.00025 -0.00024 0.00094 0.00070 2.06247 R40 2.66755 -0.00010 0.00026 -0.00072 -0.00050 2.66705 R41 2.64093 0.00017 -0.00007 0.00019 0.00007 2.64099 R42 2.05095 -0.00147 0.00135 -0.00243 -0.00108 2.04987 R43 2.06108 -0.00163 0.00158 -0.00266 -0.00108 2.06000 A1 1.77675 0.00007 -0.00269 0.00252 -0.00017 1.77658 A2 1.82828 0.00024 -0.00180 0.00279 0.00099 1.82927 A3 1.93192 0.00034 0.00035 0.00027 0.00064 1.93255 A4 1.76441 0.00091 -0.00160 0.00311 0.00150 1.76590 A5 2.06876 -0.00046 0.00257 -0.00389 -0.00134 2.06742 A6 2.05847 -0.00090 0.00208 -0.00331 -0.00125 2.05721 A7 1.75066 0.00025 -0.00148 0.00001 -0.00147 1.74918 A8 1.74327 0.00086 -0.00357 0.00558 0.00200 1.74528 A9 2.04307 -0.00028 0.00055 -0.00045 0.00012 2.04319 A10 1.85549 0.00029 0.00033 0.00022 0.00048 1.85598 A11 1.97646 -0.00001 0.00086 0.00147 0.00230 1.97876 A12 2.05577 -0.00085 0.00251 -0.00572 -0.00324 2.05253 A13 2.33793 -0.00423 0.00222 -0.01645 -0.01422 2.32371 A14 2.12264 -0.00118 -0.00077 -0.00967 -0.01045 2.11220 A15 1.98147 -0.00030 -0.00156 -0.00401 -0.00557 1.97589 A16 1.96478 -0.00004 -0.00312 -0.00072 -0.00384 1.96094 A17 1.93626 0.00070 -0.00341 0.00497 0.00156 1.93782 A18 1.89420 -0.00031 0.00155 -0.00279 -0.00124 1.89296 A19 1.88992 -0.00071 -0.00154 0.00599 0.00368 1.89361 A20 2.07923 0.00008 -0.00018 0.00031 0.00013 2.07936 A21 2.10142 0.00001 -0.00010 0.00028 0.00018 2.10160 A22 2.10219 -0.00010 0.00030 -0.00071 -0.00042 2.10177 A23 2.24606 0.00041 0.00043 0.00181 0.00208 2.24814 A24 2.19251 -0.00057 0.00016 -0.00444 -0.00441 2.18810 A25 1.84222 0.00012 -0.00073 0.00126 0.00042 1.84263 A26 1.80889 0.00004 -0.00044 0.00049 -0.00004 1.80885 A27 2.06005 0.00044 -0.00081 0.00140 0.00069 2.06074 A28 1.94093 0.00129 -0.00174 0.00437 0.00272 1.94364 A29 1.89338 -0.00127 -0.00136 -0.00500 -0.00635 1.88703 A30 1.90395 0.00077 -0.00217 0.00441 0.00223 1.90618 A31 1.90805 0.00032 0.00172 -0.00125 0.00051 1.90856 A32 1.92362 -0.00084 -0.00267 0.00022 -0.00248 1.92114 A33 1.92108 0.00099 0.00447 -0.00120 0.00327 1.92435 A34 1.91350 0.00004 -0.00001 0.00278 0.00272 1.91622 A35 1.89899 -0.00060 -0.00143 -0.00074 -0.00208 1.89691 A36 1.83215 0.00024 0.00084 -0.00212 -0.00151 1.83064 A37 1.92638 -0.00004 -0.00015 -0.00019 -0.00029 1.92609 A38 2.01573 0.00039 0.00080 0.00092 0.00189 2.01762 A39 1.85354 0.00016 -0.00148 0.00381 0.00229 1.85583 A40 1.93723 -0.00018 0.00137 -0.00182 -0.00049 1.93675 A41 1.90938 -0.00020 -0.00256 -0.00106 -0.00333 1.90605 A42 1.87019 0.00084 0.00179 0.00080 0.00188 1.87208 A43 1.91386 -0.00034 0.00216 -0.00331 -0.00101 1.91285 A44 1.98572 -0.00139 -0.00196 -0.00221 -0.00384 1.98188 A45 1.90519 0.00087 0.00341 -0.00141 0.00186 1.90705 A46 1.87840 0.00022 -0.00273 0.00720 0.00454 1.88294 A47 1.95466 0.00000 0.00221 -0.00475 -0.00234 1.95232 A48 1.89461 0.00004 -0.00133 -0.00167 -0.00270 1.89191 A49 1.92765 -0.00006 0.00134 -0.00003 0.00112 1.92877 A50 1.80675 -0.00032 -0.00093 -0.00186 -0.00374 1.80301 A51 1.93973 0.00028 -0.00094 0.00432 0.00369 1.94342 A52 1.93692 0.00005 -0.00053 0.00385 0.00360 1.94052 A53 1.80123 -0.00006 0.00027 -0.00587 -0.00629 1.79494 A54 1.97012 0.00014 0.00038 0.00127 0.00190 1.97202 A55 1.90226 0.00008 0.00016 0.00129 0.00158 1.90384 A56 1.93500 0.00004 -0.00210 0.00442 0.00253 1.93753 A57 1.93321 -0.00007 0.00015 0.00015 0.00048 1.93369 A58 1.91924 -0.00011 0.00112 -0.00144 -0.00045 1.91879 A59 2.07445 0.00016 -0.00039 0.00078 0.00040 2.07485 A60 2.13225 0.00002 0.00005 0.00026 0.00032 2.13257 A61 2.07648 -0.00018 0.00033 -0.00103 -0.00072 2.07576 A62 2.24715 0.00048 -0.00108 0.00319 0.00215 2.24929 A63 1.82744 0.00056 -0.00019 0.00061 0.00043 1.82787 A64 2.20860 -0.00103 0.00122 -0.00380 -0.00258 2.20601 A65 2.30857 -0.00028 0.00035 -0.00209 -0.00167 2.30689 A66 1.94932 -0.00038 0.00033 -0.00051 -0.00021 1.94911 A67 2.02529 0.00066 -0.00069 0.00262 0.00190 2.02719 A68 1.99672 -0.00032 0.00089 -0.00142 -0.00061 1.99611 A69 2.09719 0.00060 -0.00196 0.00437 0.00235 2.09953 A70 2.18906 -0.00025 0.00106 -0.00256 -0.00156 2.18750 A71 2.25495 -0.00116 0.00167 -0.00333 -0.00196 2.25299 A72 2.00881 0.00064 -0.00097 0.00315 0.00173 2.01054 A73 2.01885 0.00059 -0.00066 0.00167 0.00056 2.01941 D1 -1.04908 -0.00189 0.00225 -0.03926 -0.03700 -1.08608 D2 0.78295 -0.00082 -0.00087 -0.03430 -0.03517 0.74779 D3 3.01919 -0.00156 0.00069 -0.03633 -0.03564 2.98355 D4 2.80618 0.00063 -0.00281 0.01631 0.01351 2.81969 D5 0.92433 0.00011 0.00028 0.01180 0.01208 0.93641 D6 -1.35417 0.00085 -0.00289 0.01633 0.01342 -1.34075 D7 1.04228 0.00015 0.00087 0.00610 0.00697 1.04925 D8 2.88349 0.00059 -0.00302 0.01058 0.00755 2.89104 D9 -1.11478 0.00011 0.00045 0.00570 0.00616 -1.10862 D10 3.07757 0.00038 -0.00115 0.00576 0.00465 3.08222 D11 1.17952 -0.00020 -0.00008 0.00412 0.00401 1.18352 D12 -1.06048 0.00039 -0.00084 0.00736 0.00652 -1.05396 D13 -0.90223 -0.00014 0.00124 0.00549 0.00672 -0.89551 D14 0.90575 0.00095 -0.00304 0.01154 0.00849 0.91423 D15 -3.09335 0.00005 0.00106 0.00525 0.00633 -3.08702 D16 -2.93952 0.00167 -0.00103 0.03447 0.03345 -2.90607 D17 1.53032 0.00103 0.00172 0.03248 0.03422 1.56453 D18 -0.70792 0.00145 -0.00157 0.03476 0.03317 -0.67476 D19 3.13413 -0.00095 -0.00466 -0.01304 -0.01769 3.11644 D20 1.03833 0.00037 0.00070 -0.01293 -0.01224 1.02610 D21 -1.05393 -0.00033 0.00102 -0.01823 -0.01721 -1.07115 D22 -1.19839 -0.00021 -0.00278 -0.00397 -0.00716 -1.20555 D23 3.10084 0.00015 -0.00207 0.00184 0.00018 3.10102 D24 0.97364 0.00011 -0.00141 -0.00182 -0.00323 0.97041 D25 -2.79394 -0.00012 -0.00148 0.01745 0.01607 -2.77787 D26 -0.62667 0.00015 -0.00082 0.01688 0.01627 -0.61040 D27 1.46192 0.00006 0.00120 0.01340 0.01467 1.47659 D28 2.55486 -0.00127 -0.00098 -0.05719 -0.05819 2.49667 D29 0.39453 0.00001 0.00184 -0.05435 -0.05268 0.34185 D30 -1.63938 -0.00054 0.00296 -0.06158 -0.05857 -1.69795 D31 -0.01786 -0.00015 -0.00330 -0.00445 -0.00775 -0.02561 D32 3.12025 0.00011 -0.00175 0.00044 -0.00131 3.11894 D33 -3.13133 -0.00008 -0.00375 0.00014 -0.00361 -3.13494 D34 0.00678 0.00018 -0.00220 0.00504 0.00283 0.00961 D35 1.22469 -0.00015 0.00440 -0.01014 -0.00581 1.21888 D36 -0.82946 -0.00027 0.00384 -0.00749 -0.00359 -0.83305 D37 -2.98488 -0.00042 0.00267 -0.00867 -0.00597 -2.99085 D38 -1.83154 0.00048 0.00905 0.01425 0.02323 -1.80831 D39 2.39749 0.00035 0.00850 0.01690 0.02545 2.42294 D40 0.24207 0.00020 0.00733 0.01573 0.02307 0.26514 D41 0.07596 0.00013 -0.00049 0.01215 0.01176 0.08772 D42 -3.06874 -0.00004 -0.00388 0.01413 0.01036 -3.05838 D43 -3.13762 -0.00042 -0.00436 -0.00867 -0.01302 3.13254 D44 0.00085 -0.00059 -0.00774 -0.00668 -0.01442 -0.01357 D45 3.05981 0.00087 0.00980 -0.00007 0.00985 3.06965 D46 -0.06059 -0.00038 -0.00116 -0.01948 -0.02057 -0.08115 D47 -0.01266 0.00135 0.01360 0.01959 0.03319 0.02053 D48 -3.13305 0.00010 0.00264 0.00019 0.00278 -3.13028 D49 3.12970 0.00074 0.00487 0.01446 0.01935 -3.13414 D50 -0.01739 0.00102 0.00738 0.01796 0.02533 0.00794 D51 0.01834 -0.00145 -0.01291 -0.02299 -0.03587 -0.01754 D52 3.13744 -0.00011 -0.00134 -0.00230 -0.00363 3.13381 D53 3.13538 0.00053 0.00330 0.01118 0.01449 -3.13332 D54 -0.00284 0.00027 0.00180 0.00644 0.00826 0.00542 D55 0.01340 -0.00090 -0.00540 -0.01924 -0.02461 -0.01122 D56 3.11662 0.00134 0.00837 0.03059 0.03899 -3.12758 D57 -3.13992 -0.00048 -0.00601 -0.00509 -0.01111 3.13215 D58 0.00542 -0.00028 -0.00192 -0.00749 -0.00944 -0.00403 D59 -0.01412 0.00086 0.00525 0.01893 0.02417 0.01005 D60 -3.11716 -0.00138 -0.00860 -0.03116 -0.03972 3.12630 D61 1.13295 0.00037 0.05886 -0.04842 0.01068 1.14362 D62 -3.05952 0.00039 0.05808 -0.04961 0.00822 -3.05130 D63 -0.96131 0.00037 0.05570 -0.04288 0.01280 -0.94852 D64 -3.06675 0.00003 0.05383 -0.04598 0.00809 -3.05866 D65 -0.97603 0.00005 0.05304 -0.04716 0.00563 -0.97040 D66 1.12217 0.00003 0.05067 -0.04044 0.01021 1.13238 D67 -0.95404 0.00017 0.05486 -0.04314 0.01199 -0.94204 D68 1.13668 0.00019 0.05408 -0.04433 0.00954 1.14622 D69 -3.04830 0.00018 0.05171 -0.03760 0.01412 -3.03418 D70 0.59761 0.00014 0.00011 0.02744 0.02750 0.62511 D71 2.68753 0.00021 -0.00205 0.02976 0.02761 2.71514 D72 -1.45779 0.00022 -0.00026 0.02971 0.02947 -1.42833 D73 2.68876 -0.00022 -0.00062 0.02556 0.02494 2.71370 D74 -1.50451 -0.00014 -0.00278 0.02788 0.02504 -1.47947 D75 0.63336 -0.00014 -0.00100 0.02783 0.02690 0.66026 D76 -1.48373 0.00014 -0.00091 0.02987 0.02899 -1.45474 D77 0.60619 0.00022 -0.00308 0.03219 0.02909 0.63528 D78 2.74405 0.00022 -0.00129 0.03213 0.03095 2.77501 D79 -2.04178 0.00009 -0.00102 0.07438 0.07350 -1.96828 D80 -0.00416 -0.00005 -0.00208 0.06910 0.06710 0.06295 D81 2.07612 -0.00004 -0.00370 0.07469 0.07099 2.14712 D82 2.12865 0.00062 0.00217 0.07654 0.07876 2.20741 D83 -2.11692 0.00048 0.00111 0.07126 0.07237 -2.04455 D84 -0.03664 0.00049 -0.00050 0.07685 0.07626 0.03962 D85 0.01541 0.00025 0.00102 0.07465 0.07567 0.09107 D86 2.05303 0.00011 -0.00004 0.06937 0.06927 2.12229 D87 -2.14988 0.00012 -0.00165 0.07496 0.07316 -2.07672 D88 1.73085 -0.00005 0.00289 -0.06426 -0.06134 1.66951 D89 -0.38307 -0.00020 0.00337 -0.06455 -0.06117 -0.44424 D90 -2.51876 -0.00003 0.00329 -0.06587 -0.06269 -2.58145 D91 -0.34859 0.00009 0.00147 -0.05705 -0.05550 -0.40409 D92 -2.46251 -0.00005 0.00195 -0.05735 -0.05532 -2.51783 D93 1.68499 0.00011 0.00186 -0.05866 -0.05684 1.62814 D94 -2.43080 -0.00008 0.00335 -0.06296 -0.05946 -2.49026 D95 1.73846 -0.00022 0.00383 -0.06326 -0.05929 1.67918 D96 -0.39723 -0.00005 0.00375 -0.06457 -0.06080 -0.45803 D97 -0.00624 0.00020 0.00189 0.00133 0.00321 -0.00303 D98 3.14103 -0.00009 -0.00071 -0.00228 -0.00297 3.13806 D99 3.13186 0.00046 0.00344 0.00624 0.00965 3.14151 D100 -0.00405 0.00018 0.00084 0.00263 0.00347 -0.00058 D101 0.01024 -0.00024 0.00047 -0.00677 -0.00630 0.00394 D102 -3.13588 -0.00001 0.00254 -0.00390 -0.00137 -3.13726 D103 -3.13438 -0.00040 -0.00285 -0.00482 -0.00764 3.14116 D104 0.00269 -0.00017 -0.00078 -0.00196 -0.00271 -0.00003 Item Value Threshold Converged? Maximum Force 0.004226 0.002500 NO RMS Force 0.000747 0.001667 YES Maximum Displacement 0.273527 0.010000 NO RMS Displacement 0.054032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.997381 0.000000 3 O 1.635630 1.631118 0.000000 4 O 1.598780 3.406145 2.509990 0.000000 5 O 1.615849 3.337839 2.576310 2.483699 0.000000 6 O 4.115213 1.611855 2.488304 4.631340 4.733925 7 O 3.421381 1.616654 2.487899 3.030003 3.921730 8 O 6.135464 7.816358 7.180453 4.705240 6.572275 9 O 4.348979 4.973002 4.890118 2.846293 4.549829 10 O 1.472515 4.154205 2.558986 2.639661 2.646468 11 O 3.644588 1.470831 2.647102 4.205582 3.297900 12 N 9.301519 8.246682 9.257597 8.475835 8.531902 13 N 6.404793 6.398710 6.761777 5.046755 6.232453 14 N 7.996281 7.191403 7.989526 6.796742 7.718900 15 N 7.922170 7.493476 8.204801 7.201813 6.932289 16 N 6.227264 6.513981 6.824069 5.270859 5.454953 17 C 2.651918 4.677772 3.878272 1.446638 2.963597 18 C 5.739070 6.273443 6.302128 4.237196 5.811639 19 C 3.926626 5.374515 4.839777 2.398920 4.338463 20 C 5.216566 6.860076 6.307302 3.819608 5.401743 21 C 6.060130 7.183737 6.961114 4.637780 5.993620 22 C 8.192736 7.466692 8.309668 7.319833 7.417940 23 C 6.562474 6.467876 6.942050 5.425796 6.046417 24 C 7.555962 6.953383 7.695903 6.484256 7.024134 25 C 7.325603 6.835019 7.425929 5.979380 7.247229 26 C 6.993623 7.027286 7.496020 6.251794 5.988980 27 H 2.191437 3.450920 2.781816 3.364614 0.974693 28 H 4.275039 2.167207 3.363837 3.809351 4.532106 29 H 4.171424 2.178251 2.596718 4.562582 5.087746 30 H 5.926330 7.867555 7.048700 4.609205 6.508703 31 H 9.835012 8.749830 9.789960 9.124939 8.938136 32 H 9.686263 8.462704 9.538889 8.785125 9.055077 33 H 2.899137 5.414493 4.348354 2.083516 3.338396 34 H 2.918987 4.751371 4.143727 2.082863 2.597354 35 H 6.333601 6.763339 6.790927 4.763476 6.624296 36 H 4.127009 5.537728 4.902458 2.593829 4.898031 37 H 5.181412 7.162583 6.474451 4.013317 5.189012 38 H 7.097064 8.218219 8.000235 5.646511 7.070815 39 H 6.080063 7.197893 7.033815 4.824584 5.723408 40 H 7.641133 7.127656 7.673371 6.218476 7.777834 41 H 7.057710 7.340010 7.688745 6.493792 5.876740 6 7 8 9 10 6 O 0.000000 7 O 2.584150 0.000000 8 O 8.983198 6.773573 0.000000 9 O 6.262226 3.783883 3.366266 0.000000 10 O 4.927437 4.694263 6.584126 5.456061 0.000000 11 O 2.577317 2.642023 8.520195 5.524480 4.855857 12 N 9.414706 7.421646 9.035554 6.517446 10.735048 13 N 7.683648 5.117930 4.529607 2.330214 7.639806 14 N 8.293093 5.906069 6.701097 4.337067 9.357390 15 N 8.906531 6.870142 7.853370 5.520019 9.274297 16 N 8.035292 5.737467 5.497192 3.427450 7.474151 17 C 6.017443 4.167796 3.625801 2.399420 3.429070 18 C 7.543756 4.993510 3.137708 1.423298 6.806314 19 C 6.630059 4.419382 2.475797 1.426840 4.724986 20 C 8.171259 5.917071 1.422584 2.410210 5.860230 21 C 8.555513 6.101199 2.396395 2.345620 6.948293 22 C 8.763740 6.623038 7.804208 5.338844 9.594936 23 C 7.865647 5.423166 5.432928 3.109394 7.868888 24 C 8.227989 5.879153 6.651473 4.205779 8.933627 25 C 7.942030 5.426978 5.516742 3.335059 8.603880 26 C 8.542366 6.434113 6.804181 4.676134 8.271803 27 H 4.705890 4.379126 7.538387 5.473244 2.946884 28 H 3.010125 0.975437 7.165850 3.972168 5.608883 29 H 0.975214 2.730157 8.745476 6.242139 4.824766 30 H 8.967734 6.939455 0.970099 3.870146 6.164910 31 H 9.920144 8.070324 9.844345 7.325390 11.264894 32 H 9.521148 7.517496 9.233171 6.710002 11.129976 33 H 6.659607 5.063651 3.603917 3.350106 3.188527 34 H 6.240776 4.377581 4.159090 2.613680 3.855370 35 H 7.878758 5.348438 3.085189 2.079639 7.322318 36 H 6.588925 4.507556 2.449894 2.073548 4.738084 37 H 8.539910 6.431071 2.080590 3.182859 5.691092 38 H 9.550558 7.065252 2.449756 3.291651 7.919711 39 H 8.671621 6.267469 3.286608 2.765152 7.029657 40 H 8.088124 5.605070 5.463512 3.598954 8.849115 41 H 8.897799 6.950958 7.189178 5.280031 8.250990 11 12 13 14 15 11 O 0.000000 12 N 7.699078 0.000000 13 N 6.614274 4.627509 0.000000 14 N 7.206761 3.065923 2.264173 0.000000 15 N 6.860199 2.323916 4.045923 3.718566 0.000000 16 N 6.250931 4.173968 2.464021 3.595875 2.418294 17 C 5.237162 8.234255 4.526436 6.554751 6.744772 18 C 6.722383 6.044448 1.444560 3.637466 5.201944 19 C 6.045383 7.806617 3.554471 5.697471 6.570088 20 C 7.395860 8.018356 3.702429 5.963406 6.652637 21 C 7.546225 6.737411 2.521144 4.717882 5.501334 22 C 6.989653 1.353270 3.528724 2.558494 1.345506 23 C 6.369955 3.648456 1.390412 2.304383 2.679283 24 C 6.752096 2.420334 2.207829 1.387356 2.374787 25 C 7.081836 4.276349 1.386939 1.306665 4.433348 26 C 6.493195 3.539384 3.565320 4.026871 1.341183 27 H 3.150483 8.969105 7.056197 8.400499 7.373837 28 H 2.772577 6.684107 4.853120 5.286640 6.367327 29 H 3.413786 9.920705 7.805650 8.520146 9.439582 30 H 8.649919 9.852917 5.348447 7.539654 8.595890 31 H 8.053439 1.010065 5.522511 4.072658 2.512575 32 H 8.028969 1.009517 4.735162 2.789712 3.243222 33 H 6.009263 9.237537 5.453116 7.561041 7.644715 34 H 4.997904 7.608985 4.339068 6.288871 5.932172 35 H 7.374533 6.602707 2.047007 3.856241 6.060898 36 H 6.435281 8.581479 4.195169 6.232039 7.523025 37 H 7.581079 8.439159 4.445599 6.694003 6.821843 38 H 8.606092 7.104569 3.025246 5.005394 6.020113 39 H 7.350768 6.240955 2.639144 4.698442 4.730329 40 H 7.563656 5.192155 2.148980 2.126863 5.514439 41 H 6.689235 4.379928 4.489419 5.116135 2.057158 16 17 18 19 20 16 N 0.000000 17 C 4.552876 0.000000 18 C 3.139817 3.551082 0.000000 19 C 4.278592 1.515929 2.313035 0.000000 20 C 4.249679 2.577201 2.396320 1.564688 0.000000 21 C 3.204762 3.522045 1.534283 2.427956 1.531042 22 C 2.821392 6.971408 4.885171 6.565782 6.731922 23 C 1.340867 4.877027 2.556871 4.268064 4.370725 24 C 2.444356 6.122752 3.626936 5.496195 5.687732 25 C 3.527965 5.679297 2.515905 4.642648 4.900990 26 C 1.337148 5.636086 4.439821 5.544086 5.538707 27 H 6.132028 3.930934 6.727998 5.311438 6.363978 28 H 5.520157 4.775905 4.997478 4.868099 6.275567 29 H 8.390546 5.990528 7.529093 6.506485 8.069379 30 H 6.202907 3.589719 3.924433 2.710695 1.959269 31 H 4.727955 8.884023 6.910570 8.572584 8.769013 32 H 4.785059 8.614483 6.177419 8.061678 8.319292 33 H 5.397797 1.097077 4.354701 2.154815 2.790696 34 H 3.809393 1.093942 3.624251 2.154785 2.871915 35 H 4.157813 4.205969 1.099954 2.780850 2.841276 36 H 5.285605 2.146925 2.881313 1.100262 2.171682 37 H 4.415229 2.597049 3.298233 2.215837 1.099541 38 H 3.896675 4.516642 2.203714 3.330212 2.176399 39 H 2.403551 3.654876 2.154087 2.954591 2.172926 40 H 4.516563 5.997965 2.782096 4.807344 5.101496 41 H 2.059294 5.811370 5.169436 5.944692 5.869019 21 22 23 24 25 21 C 0.000000 22 C 5.480780 0.000000 23 C 3.153682 2.384025 0.000000 24 C 4.419921 1.411342 1.397552 0.000000 25 C 3.744248 3.514028 2.211881 2.118276 0.000000 26 C 4.501807 2.303808 2.211812 2.659916 4.354497 27 H 6.925746 7.923450 6.768512 7.659327 8.024673 28 H 6.224524 6.003768 5.074128 5.315812 4.973903 29 H 8.554546 9.232908 8.150513 8.566897 8.043070 30 H 3.244383 8.602654 6.221841 7.470311 6.346098 31 H 7.508136 2.045168 4.429114 3.325042 5.265149 32 H 7.020265 2.057580 4.009837 2.636106 4.089257 33 H 4.039907 7.948461 5.820456 7.116079 6.639888 34 H 3.473649 6.321423 4.377555 5.643607 5.580254 35 H 2.184426 5.564978 3.382534 4.206807 2.574037 36 H 3.167952 7.398773 5.110086 6.237712 5.077136 37 H 2.183968 7.108255 4.843959 6.223946 5.741384 38 H 1.092357 5.919570 3.729080 4.843514 4.026128 39 H 1.091410 4.929873 2.747082 4.089134 3.973093 40 H 4.093520 4.550817 3.241027 3.178024 1.084744 41 H 4.995824 3.266530 3.203052 3.749568 5.392851 26 27 28 29 30 26 C 0.000000 27 H 6.505838 0.000000 28 H 6.107368 4.951169 0.000000 29 H 9.021718 5.170058 3.291663 0.000000 30 H 7.496522 7.453350 7.446472 8.671023 0.000000 31 H 3.846111 9.292822 7.330640 10.495819 10.646965 32 H 4.356945 9.523541 6.722566 9.973936 10.069423 33 H 6.464681 4.231163 5.755399 6.564759 3.305944 34 H 4.769790 3.535018 4.853533 6.379851 4.269983 35 H 5.420773 7.551894 5.348623 7.749156 3.880035 36 H 6.563475 5.847352 5.042172 6.305376 2.465361 37 H 5.593554 6.108228 6.844293 8.493899 2.304288 38 H 5.111588 8.004536 7.150318 9.509559 3.392489 39 H 3.621879 6.597429 6.341148 8.787300 4.037072 40 H 5.419272 8.586441 5.195880 8.068907 6.266315 41 H 1.090105 6.306522 6.713565 9.421405 7.806656 31 32 33 34 35 31 H 0.000000 32 H 1.752720 0.000000 33 H 9.867817 9.644142 0.000000 34 H 8.177461 8.093469 1.792488 0.000000 35 H 7.531116 6.582021 4.923452 4.493862 0.000000 36 H 9.396280 8.739660 2.513804 3.057604 2.949401 37 H 9.103526 8.851003 2.516429 2.679749 3.888874 38 H 7.892210 7.325265 4.916218 4.523959 2.438677 39 H 6.914313 6.664582 4.200810 3.272880 3.052328 40 H 6.197415 4.861284 6.910396 6.086762 2.389343 41 H 4.493416 5.275754 6.525591 4.829536 6.207775 36 37 38 39 40 36 H 0.000000 37 H 2.913370 0.000000 38 H 3.870834 2.774845 0.000000 39 H 3.896818 2.361902 1.788167 0.000000 40 H 5.012394 6.062327 4.246096 4.567986 0.000000 41 H 7.015447 5.718632 5.626996 3.998572 6.441532 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.467230 0.464596 0.788753 2 15 0 3.049574 -2.147920 -0.620010 3 8 0 3.858865 -0.808207 -0.160920 4 8 0 2.240185 1.104317 -0.012007 5 8 0 2.707952 -0.185524 2.058323 6 8 0 4.130205 -2.806933 -1.618016 7 8 0 1.912517 -1.481826 -1.556487 8 8 0 -0.712109 4.703291 -0.698026 9 8 0 -0.484495 1.346240 -0.798760 10 8 0 4.648953 1.303681 1.049078 11 8 0 2.606654 -3.060238 0.445281 12 7 0 -5.089686 -3.143055 0.257434 13 7 0 -2.701639 0.640315 -0.924592 14 7 0 -3.976881 -1.062281 -1.700097 15 7 0 -3.998845 -1.933366 1.914935 16 7 0 -2.709558 0.063840 1.471032 17 6 0 1.319509 2.012704 0.636028 18 6 0 -1.823370 1.784661 -1.001192 19 6 0 0.301675 2.465380 -0.392145 20 6 0 -0.684694 3.555967 0.142592 21 6 0 -2.049244 2.866169 0.063395 22 6 0 -4.313787 -2.094135 0.616724 23 6 0 -3.040801 -0.125086 0.185532 24 6 0 -3.827174 -1.161766 -0.324435 25 6 0 -3.287486 0.003945 -2.008759 26 6 0 -3.237056 -0.882951 2.254165 27 1 0 3.261421 -0.814844 2.555974 28 1 0 1.202394 -2.120990 -1.753140 29 1 0 4.449804 -2.174849 -2.288365 30 1 0 0.139345 5.161594 -0.620072 31 1 0 -5.396359 -3.793647 0.966598 32 1 0 -5.335354 -3.289010 -0.710796 33 1 0 1.875488 2.876516 1.021116 34 1 0 0.820456 1.495753 1.460903 35 1 0 -1.941675 2.198127 -2.013590 36 1 0 0.827285 2.883333 -1.263711 37 1 0 -0.443307 3.841625 1.176575 38 1 0 -2.832221 3.577076 -0.210101 39 1 0 -2.296667 2.386771 1.012150 40 1 0 -3.162423 0.402061 -3.010024 41 1 0 -2.999228 -0.805561 3.315192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2237778 0.1133632 0.0895613 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2918.1117170947 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73089400 A.U. after 11 cycles Convg = 0.9448D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003672705 RMS 0.000764317 Step number 7 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00266 0.00751 0.01177 0.01358 Eigenvalues --- 0.01761 0.02095 0.02172 0.02219 0.02248 Eigenvalues --- 0.02305 0.02339 0.02349 0.02384 0.02424 Eigenvalues --- 0.02885 0.02899 0.02928 0.03332 0.03581 Eigenvalues --- 0.04334 0.04725 0.04813 0.05173 0.05253 Eigenvalues --- 0.05298 0.05363 0.05434 0.05439 0.05450 Eigenvalues --- 0.05525 0.05728 0.05788 0.06105 0.06359 Eigenvalues --- 0.06644 0.07628 0.08060 0.08775 0.11596 Eigenvalues --- 0.12192 0.13665 0.13822 0.13926 0.14694 Eigenvalues --- 0.14798 0.15137 0.15571 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16026 Eigenvalues --- 0.16340 0.16746 0.17128 0.19453 0.20451 Eigenvalues --- 0.21317 0.21490 0.21879 0.21988 0.22319 Eigenvalues --- 0.23559 0.23643 0.23995 0.24673 0.24905 Eigenvalues --- 0.24999 0.25002 0.25090 0.25776 0.25922 Eigenvalues --- 0.27522 0.27874 0.28337 0.33879 0.34046 Eigenvalues --- 0.34236 0.34268 0.34284 0.34413 0.34535 Eigenvalues --- 0.38319 0.38672 0.39762 0.39978 0.41722 Eigenvalues --- 0.43186 0.44024 0.44314 0.49219 0.50220 Eigenvalues --- 0.50853 0.51056 0.51353 0.52746 0.53125 Eigenvalues --- 0.53993 0.55859 0.56686 0.61100 0.61953 Eigenvalues --- 0.64563 0.65989 0.77107 0.77277 0.79998 Eigenvalues --- 0.91732 0.93879 0.96015 0.98300 0.99899 Eigenvalues --- 0.99961 1.020291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.833 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.66827 -0.66827 Cosine: 0.833 > 0.500 Length: 1.200 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.13973593 RMS(Int)= 0.00652658 Iteration 2 RMS(Cart)= 0.01580993 RMS(Int)= 0.00108211 Iteration 3 RMS(Cart)= 0.00012978 RMS(Int)= 0.00107946 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00107946 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09089 -0.00276 0.00453 0.00570 0.01023 3.10112 R2 3.02126 -0.00285 0.00315 0.00240 0.00554 3.02680 R3 3.05351 -0.00249 0.00532 0.00724 0.01255 3.06606 R4 2.78265 -0.00090 0.00013 -0.00029 -0.00016 2.78249 R5 3.08237 -0.00270 0.00449 0.00555 0.01004 3.09240 R6 3.04596 -0.00323 0.00466 0.00527 0.00993 3.05589 R7 3.05503 -0.00338 0.00509 0.00567 0.01076 3.06579 R8 2.77947 -0.00080 -0.00010 -0.00066 -0.00075 2.77872 R9 2.73375 -0.00140 0.00350 0.00445 0.00795 2.74170 R10 1.84190 -0.00243 0.00047 -0.00204 -0.00157 1.84033 R11 1.84289 -0.00259 0.00063 -0.00193 -0.00130 1.84158 R12 1.84331 -0.00289 0.00048 -0.00285 -0.00237 1.84094 R13 2.68829 0.00051 0.00013 0.00207 0.00220 2.69049 R14 1.83322 -0.00002 0.00014 0.00007 0.00021 1.83343 R15 2.68964 0.00010 -0.00008 0.00180 0.00358 2.69323 R16 2.69634 0.00001 0.00075 0.00358 0.00399 2.70033 R17 2.55731 -0.00097 -0.00081 -0.00283 -0.00365 2.55366 R18 1.90875 -0.00164 -0.00052 -0.00314 -0.00366 1.90509 R19 1.90771 -0.00165 -0.00050 -0.00311 -0.00361 1.90410 R20 2.72982 -0.00023 -0.00028 -0.00133 -0.00161 2.72821 R21 2.62750 -0.00131 -0.00074 -0.00448 -0.00517 2.62233 R22 2.62094 -0.00079 -0.00045 -0.00216 -0.00256 2.61838 R23 2.62172 -0.00111 -0.00031 -0.00252 -0.00290 2.61883 R24 2.46924 0.00062 0.00115 0.00336 0.00450 2.47374 R25 2.54264 0.00010 0.00048 0.00055 0.00103 2.54367 R26 2.53447 0.00022 0.00030 0.00098 0.00132 2.53579 R27 2.53387 0.00017 -0.00011 -0.00044 -0.00056 2.53332 R28 2.52684 0.00016 0.00026 0.00020 0.00050 2.52734 R29 2.86469 0.00026 -0.00108 0.00018 -0.00090 2.86379 R30 2.07317 -0.00018 -0.00051 -0.00135 -0.00186 2.07132 R31 2.06725 0.00020 0.00020 0.00094 0.00114 2.06839 R32 2.89937 -0.00012 -0.00103 -0.00387 -0.00337 2.89600 R33 2.07861 -0.00022 -0.00038 -0.00158 -0.00196 2.07665 R34 2.95683 -0.00053 -0.00071 -0.00387 -0.00672 2.95011 R35 2.07919 -0.00015 -0.00035 -0.00140 -0.00175 2.07744 R36 2.89325 -0.00053 -0.00205 -0.00889 -0.01171 2.88154 R37 2.07783 0.00002 0.00007 0.00016 0.00023 2.07806 R38 2.06425 0.00001 0.00007 0.00022 0.00030 2.06455 R39 2.06247 0.00023 0.00044 0.00174 0.00218 2.06464 R40 2.66705 -0.00001 -0.00032 -0.00049 -0.00085 2.66620 R41 2.64099 0.00007 0.00004 0.00039 0.00037 2.64136 R42 2.04987 -0.00113 -0.00067 -0.00347 -0.00415 2.04572 R43 2.06000 -0.00132 -0.00068 -0.00400 -0.00467 2.05533 A1 1.77658 -0.00000 -0.00011 -0.00143 -0.00154 1.77504 A2 1.82927 0.00003 0.00062 0.00139 0.00201 1.83128 A3 1.93255 0.00028 0.00040 0.00245 0.00285 1.93540 A4 1.76590 0.00060 0.00094 0.00402 0.00496 1.77086 A5 2.06742 -0.00020 -0.00084 -0.00220 -0.00303 2.06439 A6 2.05721 -0.00061 -0.00078 -0.00365 -0.00444 2.05278 A7 1.74918 0.00010 -0.00092 -0.00192 -0.00284 1.74634 A8 1.74528 0.00057 0.00125 0.00421 0.00546 1.75074 A9 2.04319 -0.00010 0.00007 -0.00061 -0.00053 2.04265 A10 1.85598 0.00013 0.00030 0.00190 0.00221 1.85818 A11 1.97876 -0.00011 0.00144 0.00293 0.00437 1.98313 A12 2.05253 -0.00045 -0.00203 -0.00579 -0.00781 2.04472 A13 2.32371 -0.00367 -0.00890 -0.03352 -0.04242 2.28130 A14 2.11220 -0.00044 -0.00653 -0.01379 -0.02032 2.09188 A15 1.97589 -0.00004 -0.00349 -0.00527 -0.00876 1.96713 A16 1.96094 0.00006 -0.00240 -0.00146 -0.00386 1.95708 A17 1.93782 0.00004 0.00098 0.00269 0.00367 1.94149 A18 1.89296 -0.00018 -0.00077 -0.00232 -0.00309 1.88987 A19 1.89361 -0.00016 0.00230 0.01101 0.00701 1.90061 A20 2.07936 0.00008 0.00008 0.00072 0.00077 2.08013 A21 2.10160 -0.00003 0.00011 -0.00012 -0.00003 2.10157 A22 2.10177 -0.00005 -0.00026 -0.00092 -0.00121 2.10056 A23 2.24814 -0.00041 0.00130 -0.00070 0.00017 2.24831 A24 2.18810 0.00033 -0.00276 -0.00327 -0.00642 2.18168 A25 1.84263 0.00007 0.00026 0.00120 0.00112 1.84375 A26 1.80885 0.00001 -0.00003 -0.00001 -0.00023 1.80862 A27 2.06074 0.00029 0.00043 0.00144 0.00194 2.06268 A28 1.94364 0.00054 0.00170 0.00359 0.00537 1.94902 A29 1.88703 -0.00023 -0.00397 -0.00831 -0.01232 1.87471 A30 1.90618 0.00002 0.00140 -0.00121 0.00007 1.90624 A31 1.90856 -0.00001 0.00032 0.00183 0.00220 1.91076 A32 1.92114 -0.00032 -0.00155 -0.00586 -0.00746 1.91368 A33 1.92435 0.00050 0.00205 0.00870 0.01077 1.93512 A34 1.91622 0.00003 0.00170 0.00462 0.00633 1.92255 A35 1.89691 0.00012 -0.00130 -0.00135 -0.00183 1.89508 A36 1.83064 0.00001 -0.00094 -0.00201 -0.00453 1.82611 A37 1.92609 -0.00009 -0.00018 -0.00008 -0.00008 1.92601 A38 2.01762 -0.00022 0.00118 -0.00080 0.00148 2.01910 A39 1.85583 0.00018 0.00143 0.00471 0.00589 1.86172 A40 1.93675 -0.00001 -0.00030 -0.00064 -0.00123 1.93552 A41 1.90605 0.00034 -0.00208 -0.00425 -0.00430 1.90175 A42 1.87208 0.00006 0.00118 0.00210 -0.00209 1.86999 A43 1.91285 -0.00026 -0.00063 -0.00230 -0.00166 1.91119 A44 1.98188 -0.00080 -0.00240 -0.00938 -0.00957 1.97231 A45 1.90705 0.00032 0.00116 0.00505 0.00505 1.91210 A46 1.88294 0.00034 0.00284 0.00889 0.01259 1.89553 A47 1.95232 0.00007 -0.00146 -0.00245 -0.00238 1.94994 A48 1.89191 -0.00036 -0.00169 -0.00949 -0.00913 1.88278 A49 1.92877 0.00008 0.00070 0.00313 0.00241 1.93118 A50 1.80301 0.00019 -0.00234 -0.00781 -0.01726 1.78576 A51 1.94342 -0.00003 0.00231 0.00733 0.01192 1.95534 A52 1.94052 0.00004 0.00225 0.00834 0.01284 1.95336 A53 1.79494 0.00000 -0.00394 -0.01415 -0.02304 1.77189 A54 1.97202 0.00004 0.00119 0.00493 0.00797 1.97999 A55 1.90384 -0.00002 0.00099 0.00144 0.00340 1.90724 A56 1.93753 0.00010 0.00159 0.00674 0.01010 1.94764 A57 1.93369 -0.00008 0.00030 0.00067 0.00203 1.93572 A58 1.91879 -0.00005 -0.00028 -0.00031 -0.00149 1.91731 A59 2.07485 0.00009 0.00025 0.00092 0.00118 2.07604 A60 2.13257 -0.00002 0.00020 0.00044 0.00065 2.13322 A61 2.07576 -0.00007 -0.00045 -0.00136 -0.00184 2.07392 A62 2.24929 0.00002 0.00134 0.00242 0.00376 2.25306 A63 1.82787 0.00036 0.00027 0.00086 0.00110 1.82898 A64 2.20601 -0.00038 -0.00162 -0.00332 -0.00497 2.20105 A65 2.30689 0.00006 -0.00105 -0.00188 -0.00283 2.30406 A66 1.94911 -0.00027 -0.00013 -0.00068 -0.00092 1.94819 A67 2.02719 0.00020 0.00119 0.00256 0.00375 2.03093 A68 1.99611 -0.00018 -0.00038 -0.00155 -0.00216 1.99395 A69 2.09953 0.00029 0.00147 0.00455 0.00581 2.10535 A70 2.18750 -0.00011 -0.00097 -0.00308 -0.00425 2.18325 A71 2.25299 -0.00058 -0.00123 -0.00272 -0.00422 2.24877 A72 2.01054 0.00026 0.00108 0.00232 0.00301 2.01355 A73 2.01941 0.00034 0.00035 0.00144 0.00140 2.02081 D1 -1.08608 -0.00173 -0.02315 -0.08435 -0.10750 -1.19358 D2 0.74779 -0.00109 -0.02200 -0.08011 -0.10211 0.64568 D3 2.98355 -0.00164 -0.02229 -0.08214 -0.10443 2.87912 D4 2.81969 0.00058 0.00845 0.03240 0.04085 2.86055 D5 0.93641 0.00038 0.00756 0.03019 0.03775 0.97416 D6 -1.34075 0.00082 0.00839 0.03316 0.04156 -1.29919 D7 1.04925 0.00014 0.00436 0.01400 0.01835 1.06760 D8 2.89104 0.00034 0.00472 0.01418 0.01890 2.90994 D9 -1.10862 0.00015 0.00386 0.01210 0.01596 -1.09266 D10 3.08222 0.00023 0.00291 0.00846 0.01137 3.09359 D11 1.18352 -0.00008 0.00251 0.00589 0.00840 1.19193 D12 -1.05396 0.00011 0.00408 0.01040 0.01448 -1.03949 D13 -0.89551 -0.00003 0.00420 0.01291 0.01711 -0.87840 D14 0.91423 0.00066 0.00531 0.01725 0.02256 0.93679 D15 -3.08702 0.00008 0.00396 0.01336 0.01732 -3.06970 D16 -2.90607 0.00139 0.02093 0.07356 0.09450 -2.81157 D17 1.56453 0.00105 0.02140 0.07368 0.09508 1.65962 D18 -0.67476 0.00144 0.02075 0.07249 0.09324 -0.58152 D19 3.11644 -0.00060 -0.01107 -0.04063 -0.05170 3.06474 D20 1.02610 -0.00009 -0.00765 -0.02798 -0.03564 0.99046 D21 -1.07115 -0.00014 -0.01077 -0.03400 -0.04477 -1.11591 D22 -1.20555 0.00010 -0.00448 -0.00108 -0.00867 -1.21423 D23 3.10102 0.00005 0.00011 0.01512 0.01839 3.11941 D24 0.97041 0.00018 -0.00202 0.00901 0.00695 0.97736 D25 -2.77787 0.00042 0.01005 0.05462 0.06530 -2.71257 D26 -0.61040 0.00023 0.01018 0.05174 0.06341 -0.54699 D27 1.47659 0.00018 0.00918 0.04977 0.05931 1.53591 D28 2.49667 -0.00093 -0.03640 -0.14656 -0.18292 2.31375 D29 0.34185 -0.00019 -0.03295 -0.13387 -0.16747 0.17438 D30 -1.69795 -0.00049 -0.03664 -0.14437 -0.18037 -1.87832 D31 -0.02561 0.00010 -0.00485 -0.00217 -0.00702 -0.03262 D32 3.11894 -0.00002 -0.00082 -0.00526 -0.00608 3.11286 D33 -3.13494 0.00022 -0.00226 0.00902 0.00677 -3.12817 D34 0.00961 0.00010 0.00177 0.00593 0.00770 0.01731 D35 1.21888 -0.00005 -0.00363 -0.00319 -0.00718 1.21171 D36 -0.83305 -0.00001 -0.00224 0.00086 -0.00103 -0.83408 D37 -2.99085 0.00001 -0.00374 -0.00140 -0.00500 -2.99585 D38 -1.80831 0.00006 0.01453 0.03327 0.04735 -1.76096 D39 2.42294 0.00010 0.01592 0.03731 0.05350 2.47643 D40 0.26514 0.00012 0.01443 0.03505 0.04952 0.31466 D41 0.08772 0.00019 0.00735 0.02754 0.03503 0.12275 D42 -3.05838 0.00003 0.00648 0.01782 0.02440 -3.03398 D43 3.13254 0.00012 -0.00815 -0.00352 -0.01169 3.12085 D44 -0.01357 -0.00005 -0.00902 -0.01324 -0.02232 -0.03589 D45 3.06965 -0.00032 0.00616 -0.01927 -0.01299 3.05667 D46 -0.08115 -0.00012 -0.01286 -0.02742 -0.04027 -0.12142 D47 0.02053 -0.00020 0.02076 0.01024 0.03099 0.05152 D48 -3.13028 0.00001 0.00174 0.00208 0.00371 -3.12657 D49 -3.13414 -0.00030 0.01210 -0.00483 0.00729 -3.12684 D50 0.00794 -0.00037 0.01585 -0.00678 0.00906 0.01700 D51 -0.01754 0.00034 -0.02244 -0.00227 -0.02468 -0.04221 D52 3.13381 0.00012 -0.00227 0.00631 0.00395 3.13776 D53 -3.13332 -0.00029 0.00906 -0.00854 0.00051 -3.13280 D54 0.00542 -0.00017 0.00517 -0.00555 -0.00038 0.00504 D55 -0.01122 0.00058 -0.01540 0.02233 0.00694 -0.00428 D56 -3.12758 -0.00086 0.02439 -0.03061 -0.00621 -3.13378 D57 3.13215 0.00007 -0.00695 -0.00081 -0.00777 3.12437 D58 -0.00403 0.00026 -0.00591 0.01086 0.00493 0.00090 D59 0.01005 -0.00060 0.01512 -0.02398 -0.00886 0.00119 D60 3.12630 0.00084 -0.02485 0.02919 0.00436 3.13066 D61 1.14362 0.00038 0.00668 0.07904 0.08761 1.23124 D62 -3.05130 0.00017 0.00514 0.07264 0.07591 -2.97539 D63 -0.94852 0.00030 0.00801 0.08136 0.08920 -0.85932 D64 -3.05866 0.00009 0.00506 0.06917 0.07621 -2.98245 D65 -0.97040 -0.00013 0.00352 0.06277 0.06451 -0.90589 D66 1.13238 0.00000 0.00639 0.07150 0.07780 1.21018 D67 -0.94204 0.00024 0.00750 0.07679 0.08624 -0.85580 D68 1.14622 0.00003 0.00597 0.07039 0.07454 1.22076 D69 -3.03418 0.00015 0.00883 0.07911 0.08783 -2.94635 D70 0.62511 -0.00011 0.01720 0.05288 0.06920 0.69431 D71 2.71514 0.00004 0.01727 0.05468 0.07098 2.78611 D72 -1.42833 -0.00001 0.01843 0.05869 0.07706 -1.35127 D73 2.71370 -0.00008 0.01560 0.04931 0.06460 2.77829 D74 -1.47947 0.00007 0.01567 0.05112 0.06637 -1.41309 D75 0.66026 0.00002 0.01683 0.05512 0.07245 0.73271 D76 -1.45474 -0.00001 0.01813 0.05448 0.07257 -1.38217 D77 0.63528 0.00014 0.01820 0.05629 0.07435 0.70963 D78 2.77501 0.00009 0.01936 0.06030 0.08043 2.85544 D79 -1.96828 0.00038 0.04598 0.17708 0.22383 -1.74444 D80 0.06295 0.00010 0.04198 0.16040 0.20257 0.26551 D81 2.14712 0.00024 0.04441 0.16931 0.21343 2.36054 D82 2.20741 0.00042 0.04927 0.18679 0.23648 2.44389 D83 -2.04455 0.00013 0.04527 0.17011 0.21521 -1.82934 D84 0.03962 0.00028 0.04770 0.17902 0.22607 0.26569 D85 0.09107 0.00029 0.04733 0.18014 0.22739 0.31846 D86 2.12229 0.00000 0.04333 0.16347 0.20613 2.32842 D87 -2.07672 0.00015 0.04577 0.17238 0.21699 -1.85973 D88 1.66951 -0.00000 -0.03837 -0.13671 -0.17497 1.49454 D89 -0.44424 -0.00011 -0.03826 -0.13760 -0.17579 -0.62003 D90 -2.58145 -0.00006 -0.03921 -0.14235 -0.18241 -2.76386 D91 -0.40409 -0.00002 -0.03472 -0.12562 -0.15973 -0.56382 D92 -2.51783 -0.00012 -0.03461 -0.12651 -0.16056 -2.67839 D93 1.62814 -0.00008 -0.03556 -0.13126 -0.16718 1.46096 D94 -2.49026 -0.00012 -0.03719 -0.13384 -0.16997 -2.66023 D95 1.67918 -0.00022 -0.03709 -0.13473 -0.17080 1.50838 D96 -0.45803 -0.00018 -0.03804 -0.13948 -0.17742 -0.63545 D97 -0.00303 -0.00004 0.00201 -0.00373 -0.00174 -0.00478 D98 3.13806 0.00003 -0.00186 -0.00171 -0.00357 3.13448 D99 3.14151 -0.00016 0.00604 -0.00682 -0.00082 3.14070 D100 -0.00058 -0.00009 0.00217 -0.00481 -0.00265 -0.00323 D101 0.00394 0.00025 -0.00394 0.01284 0.00891 0.01285 D102 -3.13726 0.00020 -0.00086 0.01124 0.01038 -3.12688 D103 3.14116 0.00010 -0.00478 0.00346 -0.00127 3.13989 D104 -0.00003 0.00004 -0.00170 0.00186 0.00019 0.00016 Item Value Threshold Converged? Maximum Force 0.003673 0.002500 NO RMS Force 0.000764 0.001667 YES Maximum Displacement 0.511057 0.010000 NO RMS Displacement 0.146748 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.978908 0.000000 3 O 1.641043 1.636429 0.000000 4 O 1.601714 3.430132 2.514903 0.000000 5 O 1.622490 3.265478 2.587857 2.496174 0.000000 6 O 4.120036 1.617109 2.493446 4.636586 4.704402 7 O 3.407189 1.622347 2.502040 3.051094 3.803308 8 O 6.180786 7.876677 7.199272 4.735420 6.669381 9 O 4.397789 5.149286 4.993171 2.885084 4.599412 10 O 1.472433 4.145109 2.565991 2.639765 2.648643 11 O 3.606005 1.470433 2.650954 4.249611 3.202096 12 N 9.119456 8.282957 9.219365 8.339135 8.231077 13 N 6.371539 6.592318 6.853223 5.027719 6.128466 14 N 7.959884 7.400568 8.097475 6.768703 7.572451 15 N 7.638032 7.410390 8.052998 6.994509 6.548419 16 N 5.975832 6.477956 6.700558 5.081215 5.141492 17 C 2.642752 4.707757 3.887093 1.450844 2.977738 18 C 5.742588 6.466199 6.400596 4.252734 5.776317 19 C 3.914772 5.451309 4.850848 2.391128 4.362556 20 C 5.186518 6.946259 6.309707 3.802279 5.438568 21 C 5.935515 7.255058 6.930960 4.553188 5.859531 22 C 7.993145 7.484998 8.249619 7.170404 7.110845 23 C 6.411344 6.542920 6.922174 5.308918 5.820260 24 C 7.426115 7.056409 7.706342 6.384406 6.793978 25 C 7.331744 7.078672 7.565278 5.986797 7.157063 26 C 6.678630 6.916431 7.310318 6.022110 5.590721 27 H 2.191081 3.364927 2.794504 3.373975 0.973863 28 H 4.214490 2.173965 3.365571 3.796695 4.329066 29 H 4.177648 2.179950 2.589820 4.544062 5.060901 30 H 6.029186 7.925601 7.079178 4.675062 6.700158 31 H 9.610961 8.728970 9.705200 8.959114 8.595529 32 H 9.553025 8.558370 9.554123 8.682240 8.796887 33 H 2.869026 5.416814 4.331138 2.086472 3.335513 34 H 2.926374 4.769355 4.170877 2.088546 2.627255 35 H 6.424316 7.043869 6.976921 4.858439 6.656006 36 H 4.075328 5.552474 4.844171 2.547164 4.884121 37 H 5.152234 7.278777 6.482265 4.002102 5.303546 38 H 6.997567 8.323010 8.004871 5.602852 6.927880 39 H 5.777384 7.127989 6.848368 4.583981 5.414396 40 H 7.724251 7.444259 7.886295 6.290258 7.757348 41 H 6.676021 7.152260 7.431268 6.223618 5.419284 6 7 8 9 10 6 O 0.000000 7 O 2.595056 0.000000 8 O 8.981895 6.823434 0.000000 9 O 6.391312 3.933491 3.245677 0.000000 10 O 4.960783 4.723607 6.616612 5.474419 0.000000 11 O 2.585160 2.640380 8.649272 5.775174 4.788624 12 N 9.500825 7.384295 8.939058 6.500492 10.520267 13 N 7.879487 5.291103 4.389265 2.329525 7.572878 14 N 8.536289 6.065766 6.535939 4.315308 9.304769 15 N 8.857660 6.735519 7.828652 5.515770 8.935037 16 N 8.009735 5.668000 5.493916 3.436611 7.162392 17 C 6.030022 4.186653 3.702320 2.397048 3.394011 18 C 7.718893 5.186641 2.987398 1.425195 6.772842 19 C 6.660953 4.501457 2.471741 1.428951 4.676387 20 C 8.206441 6.009132 1.423747 2.407087 5.759988 21 C 8.609830 6.192391 2.384313 2.341564 6.757206 22 C 8.819853 6.576917 7.728637 5.327598 9.356437 23 C 7.952260 5.456939 5.352916 3.102820 7.675433 24 C 8.359346 5.925993 6.541913 4.190797 8.772401 25 C 8.204647 5.643975 5.327346 3.307990 8.594726 26 C 8.455206 6.287224 6.814222 4.680439 7.891732 27 H 4.677690 4.256361 7.633646 5.536064 2.935683 28 H 3.066229 0.974183 7.206394 4.117062 5.593819 29 H 0.974525 2.746851 8.690628 6.314055 4.882519 30 H 8.943202 6.976911 0.970211 3.757163 6.266435 31 H 9.951015 7.977244 9.766043 7.308341 11.002043 32 H 9.672398 7.535629 9.105091 6.686664 10.974487 33 H 6.655687 5.085166 3.740344 3.340841 3.123096 34 H 6.250986 4.336050 4.244268 2.583770 3.839572 35 H 8.149371 5.644781 2.844027 2.080434 7.389614 36 H 6.548735 4.563457 2.483018 2.073489 4.669831 37 H 8.589694 6.550663 2.083388 3.258189 5.530912 38 H 9.654033 7.207182 2.493073 3.303524 7.756435 39 H 8.591828 6.221169 3.313526 2.724404 6.642793 40 H 8.428063 5.908861 5.234484 3.573477 8.929625 41 H 8.732427 6.743669 7.239920 5.289087 7.786203 11 12 13 14 15 11 O 0.000000 12 N 7.799563 0.000000 13 N 6.871507 4.624662 0.000000 14 N 7.478723 3.061124 2.263418 0.000000 15 N 6.839934 2.323532 4.045230 3.715385 0.000000 16 N 6.290268 4.170832 2.463492 3.592353 2.416727 17 C 5.294167 8.038637 4.417961 6.435145 6.503852 18 C 6.972298 6.040235 1.443707 3.633913 5.201609 19 C 6.180658 7.761638 3.546591 5.678212 6.514978 20 C 7.557146 8.036745 3.691166 5.949016 6.698566 21 C 7.674041 6.742640 2.520076 4.727063 5.502854 22 C 7.077063 1.351340 3.528128 2.555079 1.346051 23 C 6.520601 3.648715 1.387679 2.302564 2.681610 24 C 6.927277 2.418696 2.206764 1.385824 2.373577 25 C 7.382037 4.274427 1.385585 1.309047 4.432717 26 C 6.447866 3.540028 3.566893 4.026356 1.341880 27 H 3.011369 8.674914 6.971070 8.275591 6.987162 28 H 2.748434 6.633351 5.043146 5.474480 6.202206 29 H 3.417438 9.973517 7.957933 8.724366 9.358332 30 H 8.788931 9.773098 5.221281 7.378142 8.599862 31 H 8.090707 1.008130 5.518621 4.065913 2.512338 32 H 8.188196 1.007606 4.731253 2.784950 3.241001 33 H 6.013711 9.007016 5.326162 7.427571 7.353448 34 H 5.052902 7.311957 4.131934 6.056438 5.604046 35 H 7.694891 6.603798 2.049888 3.861401 6.062971 36 H 6.501455 8.573776 4.258957 6.280948 7.486900 37 H 7.798623 8.583431 4.512934 6.769244 7.006882 38 H 8.743763 7.068170 3.001845 4.996913 5.967240 39 H 7.347256 6.285823 2.665815 4.747293 4.758471 40 H 7.922133 5.185358 2.149440 2.124817 5.511173 41 H 6.557132 4.380026 4.488475 5.113170 2.057704 16 17 18 19 20 16 N 0.000000 17 C 4.316321 0.000000 18 C 3.141911 3.487882 0.000000 19 C 4.230013 1.515453 2.322116 0.000000 20 C 4.301689 2.565717 2.367958 1.561129 0.000000 21 C 3.199723 3.372167 1.532498 2.403713 1.524845 22 C 2.820169 6.767080 4.883792 6.520705 6.758423 23 C 1.340573 4.691477 2.553748 4.229523 4.388716 24 C 2.441200 5.950624 3.624143 5.460535 5.697140 25 C 3.526019 5.589844 2.509767 4.631937 4.870847 26 C 1.337411 5.378560 4.442361 5.487113 5.596825 27 H 5.831035 3.939495 6.705579 5.334498 6.398776 28 H 5.433713 4.750558 5.201552 4.943027 6.368598 29 H 8.324002 5.977016 7.660006 6.489755 8.047710 30 H 6.228217 3.745023 3.787346 2.708579 1.958307 31 H 4.724779 8.670811 6.905686 8.520959 8.795118 32 H 4.780280 8.440774 6.171235 8.021384 8.323989 33 H 5.114867 1.096093 4.276420 2.148238 2.742345 34 H 3.480243 1.094544 3.487624 2.162563 2.903605 35 H 4.159129 4.207704 1.098918 2.818833 2.771238 36 H 5.261127 2.149515 2.972272 1.099337 2.177338 37 H 4.596999 2.612418 3.321948 2.221345 1.099661 38 H 3.837013 4.398928 2.207812 3.352234 2.178256 39 H 2.409131 3.345799 2.155868 2.842368 2.169780 40 H 4.514939 5.961917 2.779487 4.817910 5.055080 41 H 2.058412 5.533577 5.170477 5.881920 5.940136 21 22 23 24 25 21 C 0.000000 22 C 5.486255 0.000000 23 C 3.152350 2.386588 0.000000 24 C 4.425153 1.410894 1.397750 0.000000 25 C 3.753388 3.513716 2.209563 2.118696 0.000000 26 C 4.500534 2.306211 2.215834 2.660623 4.355821 27 H 6.794660 7.624267 6.560039 7.445987 7.956420 28 H 6.323002 5.941863 5.106829 5.366038 5.226358 29 H 8.567492 9.252976 8.193674 8.657758 8.266361 30 H 3.232796 8.547046 6.160864 7.374942 6.157208 31 H 7.512520 2.042299 4.428785 3.321868 5.261424 32 H 7.026610 2.054238 4.008358 2.633872 4.086935 33 H 3.848305 7.707504 5.605791 6.918023 6.542694 34 H 3.274037 6.017085 4.091227 5.364788 5.382471 35 H 2.181184 5.567949 3.382315 4.209856 2.577855 36 H 3.231554 7.388568 5.117726 6.251861 5.146789 37 H 2.187762 7.261225 4.971759 6.343252 5.783317 38 H 1.092515 5.880225 3.687244 4.813737 4.031983 39 H 1.092561 4.971271 2.775481 4.131745 4.016783 40 H 4.107395 4.546737 3.237959 3.175286 1.082549 41 H 4.988590 3.267496 3.204178 3.747895 5.391420 26 27 28 29 30 26 C 0.000000 27 H 6.106993 0.000000 28 H 5.931818 4.741445 0.000000 29 H 8.900184 5.152616 3.364645 0.000000 30 H 7.538924 7.642481 7.473543 8.581934 0.000000 31 H 3.846559 8.949207 7.213876 10.497158 10.588989 32 H 4.356019 9.277482 6.740372 10.091439 9.951322 33 H 6.150779 4.212872 5.732286 6.548563 3.562062 34 H 4.428863 3.565678 4.741269 6.362816 4.462899 35 H 5.423944 7.596210 5.665585 7.982860 3.646031 36 H 6.519796 5.826456 5.113926 6.220168 2.429697 37 H 5.792411 6.217969 6.971822 8.469597 2.307424 38 H 5.052648 7.856725 7.298752 9.584793 3.424286 39 H 3.635553 6.293912 6.306228 8.665267 4.061980 40 H 5.419435 8.588795 5.546005 8.375541 6.027330 41 H 1.087633 5.834865 6.472383 9.225590 7.897793 31 32 33 34 35 31 H 0.000000 32 H 1.748774 0.000000 33 H 9.613483 9.443320 0.000000 34 H 7.869921 7.812086 1.796152 0.000000 35 H 7.530902 6.582667 4.918817 4.410131 0.000000 36 H 9.373396 8.745885 2.540724 3.060417 3.107106 37 H 9.263679 8.972519 2.409486 2.840881 3.838492 38 H 7.851084 7.298463 4.756805 4.325021 2.462315 39 H 6.956521 6.713486 3.831558 2.903529 3.061206 40 H 6.188720 4.853644 6.876221 5.940046 2.398747 41 H 4.494616 5.273807 6.175104 4.489722 6.207770 36 37 38 39 40 36 H 0.000000 37 H 2.851781 0.000000 38 H 4.022852 2.721531 0.000000 39 H 3.852425 2.411074 1.788306 0.000000 40 H 5.119774 6.066296 4.274296 4.612166 0.000000 41 H 6.951057 5.938601 5.557105 3.994398 6.439319 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.338874 0.521050 0.849766 2 15 0 3.225666 -2.015055 -0.708839 3 8 0 3.901441 -0.618442 -0.188549 4 8 0 2.128338 1.153610 0.013130 5 8 0 2.541429 -0.311286 1.991594 6 8 0 4.361198 -2.507756 -1.749443 7 8 0 2.004512 -1.431204 -1.603216 8 8 0 -0.974768 4.648023 -0.751080 9 8 0 -0.600455 1.426697 -0.882874 10 8 0 4.424798 1.413310 1.288742 11 8 0 2.889294 -3.016477 0.313990 12 7 0 -4.903162 -3.326047 0.191618 13 7 0 -2.799016 0.657148 -0.854435 14 7 0 -4.048763 -1.047060 -1.664911 15 7 0 -3.725976 -2.203816 1.851026 16 7 0 -2.570147 -0.115230 1.473621 17 6 0 1.130165 1.962965 0.686588 18 6 0 -1.965682 1.834516 -0.914833 19 6 0 0.191897 2.501720 -0.374539 20 6 0 -0.794056 3.580776 0.173788 21 6 0 -2.106194 2.808732 0.259777 22 6 0 -4.144064 -2.275324 0.573550 23 6 0 -2.997611 -0.214494 0.206910 24 6 0 -3.778079 -1.247123 -0.320585 25 6 0 -3.425524 0.070248 -1.942039 26 6 0 -2.981662 -1.148670 2.216134 27 1 0 3.115977 -0.931494 2.474963 28 1 0 1.321000 -2.109079 -1.752643 29 1 0 4.613286 -1.806182 -2.377092 30 1 0 -0.149111 5.155620 -0.795169 31 1 0 -5.116658 -4.047800 0.862303 32 1 0 -5.218482 -3.407625 -0.761895 33 1 0 1.626103 2.796315 1.197463 34 1 0 0.587730 1.346231 1.410073 35 1 0 -2.193367 2.333326 -1.867182 36 1 0 0.777338 2.944940 -1.192681 37 1 0 -0.479705 3.966505 1.154425 38 1 0 -2.969619 3.472489 0.173096 39 1 0 -2.165282 2.242947 1.192561 40 1 0 -3.406697 0.547976 -2.913293 41 1 0 -2.662599 -1.140923 3.255886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2225095 0.1144935 0.0903347 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2922.9007454109 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73250540 A.U. after 13 cycles Convg = 0.7095D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007509308 RMS 0.001203624 Step number 8 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00282 0.00756 0.01194 0.01358 Eigenvalues --- 0.01805 0.02097 0.02176 0.02219 0.02254 Eigenvalues --- 0.02307 0.02336 0.02381 0.02400 0.02532 Eigenvalues --- 0.02885 0.02897 0.02985 0.03143 0.03614 Eigenvalues --- 0.04329 0.04779 0.04879 0.05220 0.05284 Eigenvalues --- 0.05314 0.05382 0.05443 0.05454 0.05497 Eigenvalues --- 0.05525 0.05715 0.05849 0.06062 0.06468 Eigenvalues --- 0.06735 0.07581 0.07934 0.08776 0.11595 Eigenvalues --- 0.11900 0.13680 0.13834 0.14021 0.14680 Eigenvalues --- 0.14797 0.14959 0.15551 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16082 Eigenvalues --- 0.16307 0.16572 0.17137 0.19593 0.20389 Eigenvalues --- 0.21340 0.21510 0.21899 0.22047 0.22871 Eigenvalues --- 0.23530 0.23618 0.24351 0.24517 0.24958 Eigenvalues --- 0.24996 0.25002 0.25104 0.25611 0.26348 Eigenvalues --- 0.27530 0.27670 0.29351 0.33879 0.34048 Eigenvalues --- 0.34242 0.34270 0.34371 0.34422 0.34535 Eigenvalues --- 0.38488 0.38922 0.39781 0.39992 0.41671 Eigenvalues --- 0.43178 0.43932 0.44179 0.48878 0.50114 Eigenvalues --- 0.50803 0.50976 0.51161 0.52786 0.53098 Eigenvalues --- 0.53855 0.55899 0.57022 0.61100 0.61680 Eigenvalues --- 0.64375 0.68230 0.77115 0.77272 0.81276 Eigenvalues --- 0.91759 0.93880 0.96768 0.98391 0.99913 Eigenvalues --- 1.00102 1.021661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.353 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.11974472 RMS(Int)= 0.00222749 Iteration 2 RMS(Cart)= 0.00716073 RMS(Int)= 0.00037141 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00037138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10112 -0.00422 0.00000 -0.00099 -0.00099 3.10013 R2 3.02680 -0.00432 0.00000 -0.00361 -0.00361 3.02319 R3 3.06606 -0.00666 0.00000 -0.00157 -0.00157 3.06449 R4 2.78249 -0.00055 0.00000 -0.00046 -0.00046 2.78203 R5 3.09240 -0.00462 0.00000 -0.00144 -0.00144 3.09097 R6 3.05589 -0.00732 0.00000 -0.00342 -0.00342 3.05248 R7 3.06579 -0.00751 0.00000 -0.00350 -0.00350 3.06229 R8 2.77872 0.00025 0.00000 -0.00027 -0.00027 2.77845 R9 2.74170 -0.00154 0.00000 0.00020 0.00020 2.74190 R10 1.84033 -0.00123 0.00000 -0.00369 -0.00369 1.83665 R11 1.84158 -0.00178 0.00000 -0.00402 -0.00402 1.83756 R12 1.84094 -0.00184 0.00000 -0.00499 -0.00499 1.83595 R13 2.69049 0.00011 0.00000 0.00229 0.00229 2.69278 R14 1.83343 -0.00012 0.00000 -0.00003 -0.00003 1.83340 R15 2.69323 0.00115 0.00000 0.00531 0.00557 2.69879 R16 2.70033 0.00170 0.00000 0.00446 0.00398 2.70430 R17 2.55366 0.00079 0.00000 -0.00183 -0.00183 2.55183 R18 1.90509 0.00014 0.00000 -0.00285 -0.00285 1.90224 R19 1.90410 0.00014 0.00000 -0.00281 -0.00281 1.90129 R20 2.72821 0.00052 0.00000 -0.00028 -0.00028 2.72793 R21 2.62233 0.00009 0.00000 -0.00407 -0.00406 2.61827 R22 2.61838 0.00031 0.00000 -0.00172 -0.00171 2.61667 R23 2.61883 0.00005 0.00000 -0.00266 -0.00268 2.61615 R24 2.47374 -0.00112 0.00000 0.00193 0.00192 2.47566 R25 2.54367 -0.00034 0.00000 -0.00013 -0.00013 2.54354 R26 2.53579 -0.00042 0.00000 0.00046 0.00047 2.53625 R27 2.53332 0.00049 0.00000 0.00025 0.00025 2.53357 R28 2.52734 -0.00021 0.00000 -0.00020 -0.00019 2.52715 R29 2.86379 0.00273 0.00000 0.00668 0.00668 2.87047 R30 2.07132 0.00038 0.00000 -0.00034 -0.00034 2.07098 R31 2.06839 -0.00069 0.00000 -0.00041 -0.00041 2.06797 R32 2.89600 -0.00063 0.00000 -0.00103 -0.00040 2.89560 R33 2.07665 -0.00035 0.00000 -0.00234 -0.00234 2.07431 R34 2.95011 0.00002 0.00000 -0.00829 -0.00886 2.94125 R35 2.07744 -0.00041 0.00000 -0.00190 -0.00190 2.07554 R36 2.88154 0.00075 0.00000 -0.00545 -0.00529 2.87625 R37 2.07806 -0.00036 0.00000 -0.00061 -0.00061 2.07744 R38 2.06455 -0.00001 0.00000 0.00027 0.00027 2.06482 R39 2.06464 -0.00011 0.00000 0.00116 0.00116 2.06581 R40 2.66620 0.00022 0.00000 0.00009 0.00008 2.66628 R41 2.64136 -0.00009 0.00000 0.00063 0.00062 2.64198 R42 2.04572 0.00029 0.00000 -0.00276 -0.00276 2.04296 R43 2.05533 0.00022 0.00000 -0.00345 -0.00345 2.05188 A1 1.77504 0.00053 0.00000 0.00071 0.00071 1.77575 A2 1.83128 -0.00033 0.00000 0.00051 0.00051 1.83179 A3 1.93540 -0.00008 0.00000 0.00243 0.00243 1.93784 A4 1.77086 -0.00063 0.00000 0.00139 0.00138 1.77224 A5 2.06439 0.00015 0.00000 -0.00203 -0.00203 2.06236 A6 2.05278 0.00032 0.00000 -0.00250 -0.00250 2.05028 A7 1.74634 -0.00009 0.00000 -0.00106 -0.00106 1.74528 A8 1.75074 0.00038 0.00000 0.00571 0.00571 1.75645 A9 2.04265 0.00012 0.00000 -0.00111 -0.00111 2.04154 A10 1.85818 -0.00044 0.00000 0.00078 0.00078 1.85896 A11 1.98313 -0.00024 0.00000 0.00111 0.00110 1.98423 A12 2.04472 0.00024 0.00000 -0.00449 -0.00449 2.04023 A13 2.28130 -0.00064 0.00000 -0.02984 -0.02984 2.25145 A14 2.09188 0.00007 0.00000 -0.00989 -0.00989 2.08199 A15 1.96713 0.00060 0.00000 0.00097 0.00097 1.96810 A16 1.95708 0.00032 0.00000 0.00407 0.00407 1.96115 A17 1.94149 -0.00117 0.00000 0.00023 0.00023 1.94172 A18 1.88987 0.00030 0.00000 -0.00054 -0.00054 1.88932 A19 1.90061 0.00143 0.00000 0.01431 0.01106 1.91168 A20 2.08013 0.00003 0.00000 0.00083 0.00082 2.08095 A21 2.10157 -0.00010 0.00000 -0.00055 -0.00057 2.10100 A22 2.10056 0.00006 0.00000 -0.00067 -0.00068 2.09988 A23 2.24831 -0.00133 0.00000 -0.00459 -0.00465 2.24366 A24 2.18168 0.00157 0.00000 0.00129 0.00122 2.18290 A25 1.84375 -0.00019 0.00000 0.00093 0.00090 1.84465 A26 1.80862 0.00012 0.00000 0.00013 0.00012 1.80874 A27 2.06268 -0.00006 0.00000 0.00087 0.00089 2.06357 A28 1.94902 -0.00080 0.00000 0.00125 0.00127 1.95029 A29 1.87471 0.00226 0.00000 0.00055 0.00055 1.87526 A30 1.90624 -0.00138 0.00000 -0.00412 -0.00412 1.90212 A31 1.91076 -0.00094 0.00000 -0.00431 -0.00432 1.90644 A32 1.91368 0.00115 0.00000 0.00263 0.00262 1.91630 A33 1.93512 -0.00110 0.00000 0.00222 0.00221 1.93733 A34 1.92255 0.00003 0.00000 0.00284 0.00283 1.92538 A35 1.89508 0.00107 0.00000 -0.00049 -0.00012 1.89496 A36 1.82611 -0.00032 0.00000 0.00686 0.00611 1.83222 A37 1.92601 -0.00036 0.00000 -0.00304 -0.00291 1.92310 A38 2.01910 -0.00054 0.00000 -0.00239 -0.00193 2.01717 A39 1.86172 0.00023 0.00000 0.00372 0.00358 1.86530 A40 1.93552 -0.00007 0.00000 -0.00488 -0.00493 1.93059 A41 1.90175 0.00151 0.00000 0.00460 0.00529 1.90704 A42 1.86999 -0.00192 0.00000 -0.00691 -0.00878 1.86121 A43 1.91119 -0.00007 0.00000 -0.00606 -0.00553 1.90566 A44 1.97231 0.00099 0.00000 -0.00278 -0.00200 1.97031 A45 1.91210 -0.00142 0.00000 -0.00342 -0.00387 1.90823 A46 1.89553 0.00088 0.00000 0.01428 0.01461 1.91014 A47 1.94994 -0.00011 0.00000 -0.00248 -0.00210 1.94784 A48 1.88278 -0.00120 0.00000 -0.01204 -0.01156 1.87122 A49 1.93118 0.00052 0.00000 0.00229 0.00194 1.93312 A50 1.78576 0.00144 0.00000 -0.00247 -0.00438 1.78138 A51 1.95534 -0.00074 0.00000 0.00424 0.00483 1.96017 A52 1.95336 0.00011 0.00000 0.00962 0.01028 1.96363 A53 1.77189 0.00007 0.00000 -0.00501 -0.00615 1.76574 A54 1.97999 -0.00038 0.00000 0.00149 0.00193 1.98192 A55 1.90724 -0.00001 0.00000 -0.00126 -0.00105 1.90620 A56 1.94764 0.00070 0.00000 0.00906 0.00949 1.95713 A57 1.93572 -0.00047 0.00000 -0.00185 -0.00164 1.93407 A58 1.91731 0.00007 0.00000 -0.00265 -0.00285 1.91446 A59 2.07604 -0.00012 0.00000 0.00058 0.00058 2.07661 A60 2.13322 -0.00016 0.00000 -0.00004 -0.00004 2.13318 A61 2.07392 0.00028 0.00000 -0.00054 -0.00054 2.07338 A62 2.25306 -0.00061 0.00000 0.00051 0.00050 2.25356 A63 1.82898 -0.00010 0.00000 0.00066 0.00067 1.82965 A64 2.20105 0.00072 0.00000 -0.00115 -0.00115 2.19989 A65 2.30406 0.00069 0.00000 -0.00012 -0.00011 2.30395 A66 1.94819 -0.00001 0.00000 -0.00055 -0.00055 1.94764 A67 2.03093 -0.00068 0.00000 0.00067 0.00067 2.03160 A68 1.99395 0.00026 0.00000 -0.00088 -0.00088 1.99307 A69 2.10535 -0.00048 0.00000 0.00271 0.00270 2.10805 A70 2.18325 0.00027 0.00000 -0.00163 -0.00164 2.18162 A71 2.24877 0.00054 0.00000 -0.00112 -0.00119 2.24758 A72 2.01355 -0.00044 0.00000 0.00009 -0.00001 2.01354 A73 2.02081 -0.00009 0.00000 0.00078 0.00069 2.02150 D1 -1.19358 -0.00131 0.00000 -0.09049 -0.09049 -1.28407 D2 0.64568 -0.00190 0.00000 -0.08862 -0.08862 0.55706 D3 2.87912 -0.00178 0.00000 -0.08983 -0.08983 2.78929 D4 2.86055 0.00051 0.00000 0.03702 0.03702 2.89756 D5 0.97416 0.00089 0.00000 0.03588 0.03588 1.01005 D6 -1.29919 0.00090 0.00000 0.03949 0.03949 -1.25970 D7 1.06760 -0.00012 0.00000 0.01121 0.01121 1.07881 D8 2.90994 0.00014 0.00000 0.01258 0.01258 2.92253 D9 -1.09266 0.00002 0.00000 0.00928 0.00928 -1.08338 D10 3.09359 -0.00003 0.00000 0.00793 0.00793 3.10152 D11 1.19193 0.00035 0.00000 0.00596 0.00596 1.19789 D12 -1.03949 -0.00034 0.00000 0.00794 0.00794 -1.03155 D13 -0.87840 0.00004 0.00000 0.01120 0.01120 -0.86719 D14 0.93679 0.00031 0.00000 0.01716 0.01716 0.95395 D15 -3.06970 0.00008 0.00000 0.01267 0.01267 -3.05703 D16 -2.81157 0.00082 0.00000 0.07416 0.07417 -2.73740 D17 1.65962 0.00090 0.00000 0.07311 0.07311 1.73272 D18 -0.58152 0.00143 0.00000 0.07442 0.07442 -0.50710 D19 3.06474 0.00068 0.00000 -0.02950 -0.02950 3.03525 D20 0.99046 -0.00123 0.00000 -0.03068 -0.03068 0.95978 D21 -1.11591 0.00017 0.00000 -0.02897 -0.02897 -1.14489 D22 -1.21423 0.00083 0.00000 0.01512 0.01429 -1.19994 D23 3.11941 -0.00016 0.00000 0.02601 0.02687 -3.13690 D24 0.97736 0.00017 0.00000 0.02056 0.02053 0.99789 D25 -2.71257 0.00122 0.00000 0.08825 0.08847 -2.62410 D26 -0.54699 0.00096 0.00000 0.08914 0.08969 -0.45730 D27 1.53591 0.00051 0.00000 0.08576 0.08586 1.62177 D28 2.31375 0.00007 0.00000 -0.13051 -0.13047 2.18327 D29 0.17438 -0.00085 0.00000 -0.12567 -0.12583 0.04855 D30 -1.87832 -0.00079 0.00000 -0.13553 -0.13532 -2.01363 D31 -0.03262 0.00015 0.00000 -0.00122 -0.00122 -0.03384 D32 3.11286 -0.00001 0.00000 -0.00018 -0.00017 3.11268 D33 -3.12817 0.00023 0.00000 0.00844 0.00844 -3.11974 D34 0.01731 0.00007 0.00000 0.00948 0.00948 0.02679 D35 1.21171 -0.00003 0.00000 -0.00802 -0.00824 1.20347 D36 -0.83408 -0.00003 0.00000 -0.01491 -0.01473 -0.84881 D37 -2.99585 0.00025 0.00000 -0.00982 -0.00977 -3.00562 D38 -1.76096 -0.00044 0.00000 0.01293 0.01270 -1.74827 D39 2.47643 -0.00045 0.00000 0.00604 0.00621 2.48265 D40 0.31466 -0.00017 0.00000 0.01113 0.01117 0.32583 D41 0.12275 -0.00009 0.00000 0.01787 0.01785 0.14060 D42 -3.03398 0.00019 0.00000 0.01960 0.01958 -3.01440 D43 3.12085 0.00043 0.00000 0.00021 0.00022 3.12106 D44 -0.03589 0.00071 0.00000 0.00194 0.00195 -0.03394 D45 3.05667 -0.00119 0.00000 -0.02293 -0.02297 3.03369 D46 -0.12142 0.00016 0.00000 -0.01719 -0.01722 -0.13864 D47 0.05152 -0.00138 0.00000 -0.00552 -0.00551 0.04601 D48 -3.12657 -0.00004 0.00000 0.00022 0.00024 -3.12632 D49 -3.12684 -0.00063 0.00000 -0.00161 -0.00161 -3.12845 D50 0.01700 -0.00089 0.00000 -0.00491 -0.00491 0.01209 D51 -0.04221 0.00140 0.00000 0.00640 0.00640 -0.03582 D52 3.13776 -0.00000 0.00000 0.00026 0.00026 3.13801 D53 -3.13280 -0.00026 0.00000 0.00420 0.00420 -3.12861 D54 0.00504 -0.00011 0.00000 0.00319 0.00319 0.00823 D55 -0.00428 0.00029 0.00000 -0.00928 -0.00927 -0.01355 D56 -3.13378 -0.00039 0.00000 0.01675 0.01674 -3.11704 D57 3.12437 0.00033 0.00000 -0.00312 -0.00313 3.12125 D58 0.00090 0.00000 0.00000 -0.00521 -0.00521 -0.00431 D59 0.00119 -0.00022 0.00000 0.00985 0.00985 0.01104 D60 3.13066 0.00045 0.00000 -0.01627 -0.01627 3.11439 D61 1.23124 -0.00016 0.00000 0.01035 0.01108 1.24232 D62 -2.97539 -0.00092 0.00000 0.00305 0.00237 -2.97301 D63 -0.85932 -0.00013 0.00000 0.01700 0.01695 -0.84237 D64 -2.98245 0.00013 0.00000 0.00719 0.00792 -2.97453 D65 -0.90589 -0.00063 0.00000 -0.00011 -0.00079 -0.90668 D66 1.21018 0.00016 0.00000 0.01384 0.01378 1.22396 D67 -0.85580 0.00022 0.00000 0.01398 0.01471 -0.84109 D68 1.22076 -0.00054 0.00000 0.00668 0.00601 1.22676 D69 -2.94635 0.00025 0.00000 0.02063 0.02058 -2.92578 D70 0.69431 -0.00129 0.00000 -0.01661 -0.01692 0.67739 D71 2.78611 -0.00060 0.00000 -0.00817 -0.00847 2.77764 D72 -1.35127 -0.00079 0.00000 -0.01149 -0.01159 -1.36286 D73 2.77829 -0.00050 0.00000 -0.01379 -0.01390 2.76439 D74 -1.41309 0.00019 0.00000 -0.00535 -0.00545 -1.41854 D75 0.73271 0.00000 0.00000 -0.00868 -0.00857 0.72414 D76 -1.38217 -0.00065 0.00000 -0.01451 -0.01448 -1.39665 D77 0.70963 0.00004 0.00000 -0.00607 -0.00603 0.70360 D78 2.85544 -0.00015 0.00000 -0.00939 -0.00915 2.84628 D79 -1.74444 0.00096 0.00000 0.12776 0.12798 -1.61646 D80 0.26551 0.00030 0.00000 0.11142 0.11140 0.37691 D81 2.36054 0.00092 0.00000 0.12340 0.12332 2.48387 D82 2.44389 -0.00023 0.00000 0.12834 0.12846 2.57234 D83 -1.82934 -0.00089 0.00000 0.11199 0.11187 -1.71747 D84 0.26569 -0.00026 0.00000 0.12397 0.12380 0.38949 D85 0.31846 0.00030 0.00000 0.12440 0.12431 0.44277 D86 2.32842 -0.00036 0.00000 0.10805 0.10773 2.43615 D87 -1.85973 0.00027 0.00000 0.12003 0.11965 -1.74008 D88 1.49454 -0.00002 0.00000 -0.06700 -0.06696 1.42758 D89 -0.62003 0.00006 0.00000 -0.07014 -0.07014 -0.69017 D90 -2.76386 -0.00018 0.00000 -0.07183 -0.07204 -2.83589 D91 -0.56382 -0.00008 0.00000 -0.05797 -0.05780 -0.62162 D92 -2.67839 -0.00000 0.00000 -0.06111 -0.06098 -2.73937 D93 1.46096 -0.00025 0.00000 -0.06281 -0.06287 1.39809 D94 -2.66023 -0.00011 0.00000 -0.06619 -0.06594 -2.72617 D95 1.50838 -0.00004 0.00000 -0.06934 -0.06911 1.43927 D96 -0.63545 -0.00028 0.00000 -0.07103 -0.07101 -0.70646 D97 -0.00478 -0.00019 0.00000 -0.00397 -0.00397 -0.00875 D98 3.13448 0.00008 0.00000 -0.00055 -0.00055 3.13394 D99 3.14070 -0.00035 0.00000 -0.00293 -0.00293 3.13777 D100 -0.00323 -0.00008 0.00000 0.00049 0.00049 -0.00273 D101 0.01285 0.00010 0.00000 0.00176 0.00176 0.01461 D102 -3.12688 -0.00012 0.00000 -0.00097 -0.00097 -3.12785 D103 3.13989 0.00036 0.00000 0.00345 0.00344 -3.13985 D104 0.00016 0.00014 0.00000 0.00071 0.00071 0.00087 Item Value Threshold Converged? Maximum Force 0.007509 0.002500 NO RMS Force 0.001204 0.001667 YES Maximum Displacement 0.503859 0.010000 NO RMS Displacement 0.122258 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.957027 0.000000 3 O 1.640520 1.635669 0.000000 4 O 1.599802 3.451920 2.513754 0.000000 5 O 1.621660 3.198004 2.587288 2.495464 0.000000 6 O 4.111274 1.615301 2.490370 4.636302 4.664090 7 O 3.389187 1.620493 2.505979 3.082402 3.690199 8 O 6.213993 7.945789 7.224497 4.766248 6.711558 9 O 4.421191 5.269471 5.042471 2.901827 4.635345 10 O 1.472189 4.124472 2.567493 2.636296 2.645718 11 O 3.570498 1.470291 2.649278 4.289204 3.126956 12 N 8.820177 8.076298 8.982909 8.115467 7.844408 13 N 6.279431 6.636827 6.826755 4.959220 5.989569 14 N 7.828519 7.402590 8.038306 6.671675 7.361872 15 N 7.263317 7.130286 7.740968 6.711209 6.099256 16 N 5.675148 6.309574 6.471581 4.838708 4.802810 17 C 2.633590 4.734740 3.887684 1.450951 2.987609 18 C 5.719249 6.562984 6.426609 4.243614 5.728864 19 C 3.911315 5.521473 4.860516 2.394580 4.379795 20 C 5.172096 7.006355 6.309879 3.799438 5.452569 21 C 5.857168 7.291103 6.899119 4.501379 5.777837 22 C 7.692248 7.286129 8.013506 6.941318 6.731052 23 C 6.199940 6.463273 6.779880 5.138684 5.559401 24 C 7.208904 6.961915 7.558328 6.216066 6.505461 25 C 7.273060 7.162323 7.578121 5.949809 7.028586 26 C 6.301635 6.654099 7.002721 5.732591 5.153763 27 H 2.189544 3.281408 2.799070 3.372654 0.971913 28 H 4.154559 2.170543 3.354767 3.801687 4.144771 29 H 4.176672 2.179472 2.584309 4.530981 5.026154 30 H 6.099612 7.996277 7.115715 4.728555 6.794021 31 H 9.268194 8.464206 9.420282 8.705177 8.165680 32 H 9.296438 8.401445 9.362755 8.490872 8.448831 33 H 2.840829 5.414335 4.307375 2.083462 3.332300 34 H 2.924427 4.788644 4.183338 2.085375 2.645506 35 H 6.471615 7.210888 7.074467 4.917985 6.659383 36 H 4.057521 5.609196 4.828885 2.539950 4.884973 37 H 5.145380 7.343539 6.484294 4.007376 5.364180 38 H 6.924861 8.368361 7.983275 5.565516 6.835110 39 H 5.614577 7.090141 6.742264 4.458614 5.254898 40 H 7.741519 7.607094 7.976172 6.320498 7.696366 41 H 6.228128 6.813777 7.050350 5.887053 4.915458 6 7 8 9 10 6 O 0.000000 7 O 2.592874 0.000000 8 O 9.010945 6.913956 0.000000 9 O 6.458798 4.048804 3.163146 0.000000 10 O 4.970300 4.735433 6.646390 5.474909 0.000000 11 O 2.584429 2.635039 8.758128 5.968142 4.719041 12 N 9.305511 7.137074 8.892561 6.482655 10.200058 13 N 7.909582 5.323123 4.332906 2.331690 7.463082 14 N 8.540713 6.035344 6.480319 4.303942 9.166605 15 N 8.588411 6.429441 7.790363 5.500671 8.524985 16 N 7.838140 5.478861 5.456274 3.430406 6.825230 17 C 6.034259 4.217211 3.738429 2.406172 3.362663 18 C 7.788303 5.289557 2.923772 1.428141 6.728819 19 C 6.689230 4.595465 2.467009 1.431055 4.646578 20 C 8.228097 6.091327 1.424958 2.397090 5.709231 21 C 8.621281 6.244231 2.372921 2.349182 6.640522 22 C 8.629986 6.339292 7.684214 5.312389 9.032557 23 C 7.866742 5.348726 5.304152 3.095406 7.440773 24 C 8.267219 5.793390 6.492059 4.178797 8.538798 25 C 8.283093 5.711854 5.265604 3.304046 8.529419 26 C 8.200165 6.006775 6.779816 4.670933 7.472833 27 H 4.637325 4.131787 7.672846 5.577434 2.928902 28 H 3.095761 0.971545 7.296838 4.249125 5.561031 29 H 0.972396 2.754688 8.693665 6.334718 4.919784 30 H 8.964630 7.067500 0.970195 3.665363 6.345670 31 H 9.697705 7.677415 9.721219 7.288542 10.631991 32 H 9.527084 7.334897 9.054551 6.666467 10.704141 33 H 6.640127 5.109335 3.824071 3.349022 3.064000 34 H 6.253470 4.318307 4.261178 2.590145 3.815904 35 H 8.294903 5.829999 2.768168 2.079986 7.426682 36 H 6.560031 4.677412 2.516840 2.070591 4.633290 37 H 8.610904 6.636089 2.085552 3.286768 5.460822 38 H 9.682649 7.276490 2.510064 3.309948 7.645958 39 H 8.533721 6.192495 3.314907 2.737517 6.430602 40 H 8.588959 6.068351 5.171040 3.574544 8.948374 41 H 8.401535 6.405536 7.212737 5.274922 7.281214 11 12 13 14 15 11 O 0.000000 12 N 7.638884 0.000000 13 N 6.977383 4.622987 0.000000 14 N 7.539441 3.059559 2.262853 0.000000 15 N 6.604359 2.323030 4.043485 3.713633 0.000000 16 N 6.189587 4.169795 2.461955 3.590780 2.416169 17 C 5.347643 7.833570 4.322776 6.319237 6.254320 18 C 7.124032 6.036157 1.443560 3.633095 5.196002 19 C 6.296231 7.695858 3.535386 5.660161 6.422779 20 C 7.664217 8.017006 3.680286 5.938437 6.673313 21 C 7.758638 6.743652 2.518241 4.729402 5.501083 22 C 6.931488 1.350371 3.527182 2.553764 1.345981 23 C 6.509656 3.648460 1.385528 2.301234 2.681952 24 C 6.895931 2.417863 2.205895 1.384408 2.373178 25 C 7.521171 4.273989 1.384680 1.310064 4.431787 26 C 6.238352 3.539936 3.565680 4.025409 1.342127 27 H 2.888611 8.261456 6.834734 8.061451 6.509145 28 H 2.724224 6.365533 5.091480 5.461484 5.866517 29 H 3.416163 9.763317 7.957150 8.702609 9.075016 30 H 8.900525 9.716093 5.161282 7.312776 8.554400 31 H 7.862608 1.006620 5.515918 4.062865 2.512167 32 H 8.079771 1.006120 4.728905 2.783219 3.238834 33 H 6.016474 8.786287 5.233640 7.313865 7.078032 34 H 5.110663 7.044242 3.972123 5.865108 5.303284 35 H 7.902615 6.606849 2.051500 3.868125 6.061803 36 H 6.593562 8.539140 4.301215 6.321275 7.405552 37 H 7.915994 8.599047 4.526159 6.782637 7.023323 38 H 8.826574 7.085076 3.003709 5.010312 5.979823 39 H 7.363319 6.278815 2.659704 4.741818 4.750933 40 H 8.129132 5.182615 2.149027 2.123588 5.508617 41 H 6.259610 4.378235 4.485733 5.110161 2.056444 16 17 18 19 20 16 N 0.000000 17 C 4.082030 0.000000 18 C 3.136057 3.448689 0.000000 19 C 4.141330 1.518988 2.335384 0.000000 20 C 4.275712 2.563017 2.359677 1.556442 0.000000 21 C 3.194339 3.295574 1.532285 2.393640 1.522046 22 C 2.820095 6.556127 4.880007 6.450613 6.738103 23 C 1.340705 4.515885 2.548840 4.172993 4.368693 24 C 2.440894 5.781211 3.621273 5.411831 5.680367 25 C 3.524555 5.519137 2.509636 4.637885 4.863061 26 C 1.337308 5.118811 4.436697 5.388140 5.569503 27 H 5.491640 3.943851 6.660484 5.349171 6.407734 28 H 5.234948 4.750957 5.319071 5.038184 6.450239 29 H 8.126063 5.965188 7.697362 6.487235 8.039690 30 H 6.187084 3.819742 3.723429 2.697234 1.959002 31 H 4.723575 8.446134 6.900173 8.443895 8.772770 32 H 4.777764 8.258421 6.167016 7.967876 8.306144 33 H 4.863827 1.095915 4.242478 2.153115 2.743064 34 H 3.186652 1.094325 3.400839 2.167099 2.905984 35 H 4.154439 4.223123 1.097680 2.871374 2.766514 36 H 5.185215 2.149029 3.038863 1.098329 2.183327 37 H 4.613561 2.633733 3.331849 2.220387 1.099336 38 H 3.840693 4.332548 2.209072 3.358526 2.182610 39 H 2.400454 3.198892 2.155370 2.797362 2.166596 40 H 4.512898 5.943656 2.782714 4.855754 5.055136 41 H 2.057279 5.244001 5.162756 5.764645 5.909875 21 22 23 24 25 21 C 0.000000 22 C 5.486928 0.000000 23 C 3.149152 2.387394 0.000000 24 C 4.425712 1.410937 1.398076 0.000000 25 C 3.753049 3.513608 2.207882 2.118449 0.000000 26 C 4.495900 2.306978 2.216812 2.661107 4.355262 27 H 6.709241 7.224352 6.299168 7.150321 7.829690 28 H 6.377004 5.683964 4.999219 5.231462 5.321983 29 H 8.552107 9.044895 8.079288 8.540513 8.316417 30 H 3.223474 8.493824 6.107016 7.316942 6.088075 31 H 7.512648 2.040668 4.427952 3.320044 5.259636 32 H 7.028284 2.051812 4.006705 2.631863 4.086229 33 H 3.766031 7.481523 5.425285 6.743197 6.478160 34 H 3.164611 5.744043 3.851046 5.126631 5.237157 35 H 2.176502 5.570041 3.380378 4.212658 2.583503 36 H 3.264014 7.345622 5.094867 6.243171 5.220545 37 H 2.192312 7.277841 4.986772 6.358726 5.793940 38 H 1.092656 5.895505 3.693088 4.826376 4.037012 39 H 1.093177 4.964795 2.767354 4.125255 4.010491 40 H 4.108866 4.544598 3.235409 3.173139 1.081090 41 H 4.984554 3.266253 3.203355 3.746318 5.388847 26 27 28 29 30 26 C 0.000000 27 H 5.651599 0.000000 28 H 5.628474 4.539085 0.000000 29 H 8.626874 5.125833 3.410215 0.000000 30 H 7.499901 7.734698 7.562472 8.574612 0.000000 31 H 3.846617 8.482861 6.885747 10.233488 10.533597 32 H 4.354374 8.907205 6.529359 9.929381 9.888769 33 H 5.862041 4.197537 5.722660 6.529219 3.706852 34 H 4.119404 3.580946 4.675563 6.346599 4.530916 35 H 5.420603 7.601535 5.870310 8.102050 3.570028 36 H 6.424703 5.823204 5.244527 6.203529 2.420175 37 H 5.808585 6.270483 7.052822 8.457034 2.316598 38 H 5.059103 7.755769 7.369597 9.592880 3.440542 39 H 3.626604 6.130836 6.273926 8.580528 4.066836 40 H 5.417774 8.531320 5.741930 8.511440 5.955808 41 H 1.085810 5.299370 6.108748 8.880962 7.866354 31 32 33 34 35 31 H 0.000000 32 H 1.745835 0.000000 33 H 9.367022 9.250964 0.000000 34 H 7.589393 7.561461 1.797596 0.000000 35 H 7.532211 6.586818 4.945665 4.363256 0.000000 36 H 9.319631 8.733204 2.547605 3.059581 3.244316 37 H 9.279248 8.986518 2.405809 2.912964 3.834179 38 H 7.867928 7.316783 4.685222 4.210736 2.457121 39 H 6.949087 6.706499 3.666264 2.723018 3.056512 40 H 6.184548 4.850715 6.869729 5.841878 2.408940 41 H 4.493526 5.270235 5.842530 4.168506 6.201795 36 37 38 39 40 36 H 0.000000 37 H 2.816842 0.000000 38 H 4.090067 2.707452 0.000000 39 H 3.833040 2.435550 1.787134 0.000000 40 H 5.242292 6.075860 4.277870 4.607807 0.000000 41 H 6.821844 5.954838 5.566084 3.988666 6.435798 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.201262 0.585394 0.859987 2 15 0 3.290083 -1.888956 -0.756710 3 8 0 3.863460 -0.452642 -0.224117 4 8 0 2.001738 1.219758 0.012586 5 8 0 2.396716 -0.358067 1.905150 6 8 0 4.437858 -2.269338 -1.827747 7 8 0 2.004891 -1.398843 -1.613490 8 8 0 -1.235707 4.641805 -0.712443 9 8 0 -0.711817 1.532735 -0.966837 10 8 0 4.219661 1.494615 1.410916 11 8 0 3.057335 -2.930470 0.254641 12 7 0 -4.555337 -3.558923 0.185202 13 7 0 -2.852774 0.623068 -0.806890 14 7 0 -4.024830 -1.138404 -1.609388 15 7 0 -3.341720 -2.422470 1.807570 16 7 0 -2.383142 -0.233094 1.453123 17 6 0 0.968137 1.972106 0.698808 18 6 0 -2.100222 1.853276 -0.871069 19 6 0 0.062266 2.573335 -0.361968 20 6 0 -0.950863 3.602013 0.219329 21 6 0 -2.212952 2.762511 0.357134 22 6 0 -3.851956 -2.469858 0.562951 23 6 0 -2.900404 -0.307561 0.218463 24 6 0 -3.637925 -1.375442 -0.301450 25 6 0 -3.516681 0.039971 -1.872988 26 6 0 -2.658184 -1.326527 2.172253 27 1 0 2.978679 -0.975258 2.379501 28 1 0 1.348762 -2.109859 -1.702084 29 1 0 4.628724 -1.538938 -2.440642 30 1 0 -0.438212 5.184718 -0.815040 31 1 0 -4.659208 -4.324955 0.829942 32 1 0 -4.930095 -3.624708 -0.746198 33 1 0 1.437548 2.771921 1.282741 34 1 0 0.409142 1.299409 1.356493 35 1 0 -2.430135 2.381821 -1.774783 36 1 0 0.676589 3.060016 -1.131432 37 1 0 -0.616573 4.020063 1.179550 38 1 0 -3.116904 3.376280 0.364574 39 1 0 -2.175654 2.150754 1.262340 40 1 0 -3.611508 0.559140 -2.816505 41 1 0 -2.247091 -1.347586 3.177013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2195316 0.1195866 0.0927750 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2938.6609993743 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73404756 A.U. after 13 cycles Convg = 0.3592D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006720946 RMS 0.001068759 Step number 9 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 5.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00074 0.00290 0.00444 0.01169 0.01340 Eigenvalues --- 0.01806 0.02098 0.02112 0.02184 0.02219 Eigenvalues --- 0.02261 0.02322 0.02366 0.02382 0.02707 Eigenvalues --- 0.02837 0.02898 0.02919 0.03083 0.03601 Eigenvalues --- 0.04299 0.04837 0.04898 0.05253 0.05287 Eigenvalues --- 0.05320 0.05389 0.05444 0.05495 0.05524 Eigenvalues --- 0.05553 0.05674 0.05787 0.06075 0.06412 Eigenvalues --- 0.06983 0.07530 0.07901 0.08795 0.11603 Eigenvalues --- 0.11831 0.13735 0.13836 0.13897 0.14644 Eigenvalues --- 0.14786 0.14829 0.15678 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16004 0.16014 0.16038 Eigenvalues --- 0.16259 0.16455 0.17121 0.19137 0.20393 Eigenvalues --- 0.21311 0.21510 0.21857 0.22050 0.22530 Eigenvalues --- 0.23460 0.23593 0.24112 0.24720 0.24975 Eigenvalues --- 0.24995 0.25002 0.25336 0.25664 0.26012 Eigenvalues --- 0.27535 0.27831 0.28468 0.33879 0.34053 Eigenvalues --- 0.34241 0.34271 0.34302 0.34426 0.34545 Eigenvalues --- 0.38517 0.38779 0.39724 0.40094 0.41597 Eigenvalues --- 0.43118 0.44053 0.44211 0.45117 0.49522 Eigenvalues --- 0.50342 0.50872 0.51106 0.52052 0.53012 Eigenvalues --- 0.53558 0.55825 0.56940 0.60538 0.61101 Eigenvalues --- 0.62788 0.65467 0.77110 0.77277 0.82740 Eigenvalues --- 0.91765 0.93885 0.96307 0.98141 0.99911 Eigenvalues --- 0.99991 1.029191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.268 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.19532144 RMS(Int)= 0.00454909 Iteration 2 RMS(Cart)= 0.01235842 RMS(Int)= 0.00059492 Iteration 3 RMS(Cart)= 0.00004996 RMS(Int)= 0.00059469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10013 -0.00255 0.00000 -0.01382 -0.01382 3.08631 R2 3.02319 -0.00296 0.00000 -0.01684 -0.01684 3.00635 R3 3.06449 -0.00617 0.00000 -0.01994 -0.01994 3.04455 R4 2.78203 0.00007 0.00000 -0.00097 -0.00097 2.78106 R5 3.09097 -0.00327 0.00000 -0.01542 -0.01542 3.07554 R6 3.05248 -0.00672 0.00000 -0.02283 -0.02283 3.02965 R7 3.06229 -0.00654 0.00000 -0.02344 -0.02344 3.03885 R8 2.77845 0.00112 0.00000 0.00077 0.00077 2.77921 R9 2.74190 -0.00065 0.00000 -0.00757 -0.00757 2.73433 R10 1.83665 0.00087 0.00000 -0.00716 -0.00716 1.82949 R11 1.83756 0.00016 0.00000 -0.00896 -0.00896 1.82860 R12 1.83595 0.00056 0.00000 -0.00985 -0.00985 1.82611 R13 2.69278 -0.00000 0.00000 0.00451 0.00451 2.69729 R14 1.83340 -0.00006 0.00000 -0.00006 -0.00006 1.83335 R15 2.69879 0.00011 0.00000 0.00616 0.00581 2.70460 R16 2.70430 0.00133 0.00000 0.00622 0.00570 2.71000 R17 2.55183 0.00172 0.00000 -0.00016 -0.00016 2.55167 R18 1.90224 0.00154 0.00000 -0.00273 -0.00273 1.89950 R19 1.90129 0.00157 0.00000 -0.00258 -0.00258 1.89871 R20 2.72793 0.00120 0.00000 0.00345 0.00345 2.73138 R21 2.61827 0.00136 0.00000 -0.00395 -0.00395 2.61432 R22 2.61667 0.00091 0.00000 -0.00151 -0.00150 2.61516 R23 2.61615 0.00089 0.00000 -0.00377 -0.00378 2.61237 R24 2.47566 -0.00167 0.00000 -0.00022 -0.00022 2.47544 R25 2.54354 -0.00018 0.00000 -0.00074 -0.00074 2.54279 R26 2.53625 -0.00068 0.00000 -0.00057 -0.00056 2.53569 R27 2.53357 0.00073 0.00000 0.00258 0.00258 2.53615 R28 2.52715 0.00002 0.00000 0.00002 0.00003 2.52717 R29 2.87047 0.00168 0.00000 0.01504 0.01504 2.88552 R30 2.07098 0.00048 0.00000 0.00117 0.00117 2.07215 R31 2.06797 -0.00055 0.00000 -0.00146 -0.00146 2.06651 R32 2.89560 -0.00012 0.00000 0.00289 0.00314 2.89874 R33 2.07431 -0.00013 0.00000 -0.00408 -0.00408 2.07023 R34 2.94125 -0.00035 0.00000 -0.01865 -0.01863 2.92262 R35 2.07554 -0.00014 0.00000 -0.00263 -0.00263 2.07291 R36 2.87625 0.00136 0.00000 0.00123 0.00177 2.87802 R37 2.07744 -0.00026 0.00000 -0.00159 -0.00159 2.07586 R38 2.06482 -0.00021 0.00000 -0.00049 -0.00049 2.06433 R39 2.06581 -0.00035 0.00000 0.00029 0.00029 2.06609 R40 2.66628 0.00029 0.00000 0.00136 0.00135 2.66763 R41 2.64198 -0.00029 0.00000 0.00078 0.00077 2.64275 R42 2.04296 0.00127 0.00000 -0.00186 -0.00186 2.04110 R43 2.05188 0.00140 0.00000 -0.00283 -0.00283 2.04905 A1 1.77575 -0.00008 0.00000 -0.00106 -0.00106 1.77469 A2 1.83179 -0.00035 0.00000 -0.00086 -0.00086 1.83094 A3 1.93784 0.00001 0.00000 0.00535 0.00536 1.94319 A4 1.77224 -0.00068 0.00000 0.00009 0.00009 1.77234 A5 2.06236 0.00026 0.00000 -0.00259 -0.00259 2.05977 A6 2.05028 0.00066 0.00000 -0.00116 -0.00117 2.04911 A7 1.74528 -0.00001 0.00000 0.00160 0.00159 1.74687 A8 1.75645 0.00032 0.00000 0.01294 0.01294 1.76938 A9 2.04154 0.00005 0.00000 -0.00333 -0.00332 2.03822 A10 1.85896 -0.00059 0.00000 -0.00121 -0.00124 1.85772 A11 1.98423 -0.00019 0.00000 -0.00211 -0.00212 1.98211 A12 2.04023 0.00036 0.00000 -0.00561 -0.00562 2.03460 A13 2.25145 0.00178 0.00000 -0.03485 -0.03485 2.21660 A14 2.08199 0.00109 0.00000 -0.00132 -0.00132 2.08067 A15 1.96810 0.00076 0.00000 0.01370 0.01370 1.98181 A16 1.96115 0.00019 0.00000 0.01457 0.01457 1.97571 A17 1.94172 -0.00116 0.00000 -0.00325 -0.00325 1.93848 A18 1.88932 0.00043 0.00000 0.00224 0.00224 1.89157 A19 1.91168 0.00135 0.00000 0.02235 0.01633 1.92801 A20 2.08095 -0.00005 0.00000 0.00106 0.00103 2.08198 A21 2.10100 -0.00006 0.00000 -0.00135 -0.00138 2.09963 A22 2.09988 0.00011 0.00000 -0.00040 -0.00043 2.09944 A23 2.24366 -0.00090 0.00000 -0.01184 -0.01185 2.23181 A24 2.18290 0.00134 0.00000 0.00992 0.00987 2.19277 A25 1.84465 -0.00041 0.00000 -0.00001 -0.00003 1.84463 A26 1.80874 0.00025 0.00000 0.00096 0.00094 1.80968 A27 2.06357 -0.00017 0.00000 0.00068 0.00069 2.06426 A28 1.95029 -0.00100 0.00000 -0.00138 -0.00135 1.94894 A29 1.87526 0.00120 0.00000 0.00689 0.00688 1.88214 A30 1.90212 -0.00067 0.00000 -0.00450 -0.00456 1.89756 A31 1.90644 -0.00047 0.00000 -0.00970 -0.00970 1.89675 A32 1.91630 0.00102 0.00000 0.01017 0.01016 1.92646 A33 1.93733 -0.00099 0.00000 -0.00366 -0.00365 1.93368 A34 1.92538 -0.00007 0.00000 0.00075 0.00073 1.92611 A35 1.89496 0.00095 0.00000 0.00186 0.00286 1.89782 A36 1.83222 -0.00042 0.00000 0.01880 0.01631 1.84853 A37 1.92310 -0.00033 0.00000 -0.01216 -0.01148 1.91162 A38 2.01717 -0.00036 0.00000 -0.00583 -0.00474 2.01243 A39 1.86530 -0.00010 0.00000 0.00173 0.00122 1.86652 A40 1.93059 0.00028 0.00000 -0.00506 -0.00480 1.92579 A41 1.90704 0.00115 0.00000 0.02022 0.02097 1.92800 A42 1.86121 -0.00128 0.00000 -0.00875 -0.01104 1.85017 A43 1.90566 -0.00016 0.00000 -0.02143 -0.02058 1.88508 A44 1.97031 0.00089 0.00000 0.00002 0.00115 1.97146 A45 1.90823 -0.00124 0.00000 -0.01599 -0.01652 1.89171 A46 1.91014 0.00062 0.00000 0.02533 0.02557 1.93571 A47 1.94784 -0.00018 0.00000 -0.00250 -0.00233 1.94551 A48 1.87122 -0.00034 0.00000 -0.01247 -0.01219 1.85903 A49 1.93312 0.00022 0.00000 0.00089 0.00058 1.93369 A50 1.78138 0.00068 0.00000 0.00918 0.00758 1.78896 A51 1.96017 -0.00042 0.00000 -0.00257 -0.00191 1.95827 A52 1.96363 0.00006 0.00000 0.00757 0.00826 1.97190 A53 1.76574 0.00010 0.00000 0.01100 0.00869 1.77443 A54 1.98192 -0.00054 0.00000 -0.00855 -0.00765 1.97427 A55 1.90620 0.00027 0.00000 0.00097 0.00131 1.90751 A56 1.95713 0.00045 0.00000 0.01254 0.01322 1.97034 A57 1.93407 -0.00045 0.00000 -0.01024 -0.00956 1.92451 A58 1.91446 0.00015 0.00000 -0.00513 -0.00552 1.90894 A59 2.07661 -0.00019 0.00000 0.00026 0.00026 2.07687 A60 2.13318 -0.00021 0.00000 -0.00127 -0.00126 2.13192 A61 2.07338 0.00040 0.00000 0.00102 0.00101 2.07439 A62 2.25356 -0.00062 0.00000 -0.00265 -0.00266 2.25090 A63 1.82965 -0.00025 0.00000 0.00110 0.00109 1.83074 A64 2.19989 0.00088 0.00000 0.00167 0.00165 2.20155 A65 2.30395 0.00073 0.00000 0.00351 0.00353 2.30748 A66 1.94764 0.00006 0.00000 -0.00124 -0.00124 1.94640 A67 2.03160 -0.00080 0.00000 -0.00227 -0.00229 2.02931 A68 1.99307 0.00038 0.00000 -0.00030 -0.00033 1.99274 A69 2.10805 -0.00080 0.00000 -0.00049 -0.00052 2.10753 A70 2.18162 0.00044 0.00000 0.00122 0.00119 2.18280 A71 2.24758 0.00069 0.00000 0.00040 0.00030 2.24788 A72 2.01354 -0.00045 0.00000 -0.00147 -0.00160 2.01194 A73 2.02150 -0.00018 0.00000 0.00199 0.00185 2.02335 D1 -1.28407 -0.00147 0.00000 -0.16293 -0.16293 -1.44700 D2 0.55706 -0.00233 0.00000 -0.16343 -0.16344 0.39362 D3 2.78929 -0.00175 0.00000 -0.16206 -0.16206 2.62723 D4 2.89756 0.00034 0.00000 0.06155 0.06155 2.95912 D5 1.01005 0.00093 0.00000 0.06273 0.06273 1.07278 D6 -1.25970 0.00044 0.00000 0.06607 0.06607 -1.19364 D7 1.07881 0.00006 0.00000 0.01248 0.01248 1.09129 D8 2.92253 -0.00036 0.00000 0.01113 0.01113 2.93366 D9 -1.08338 -0.00012 0.00000 0.00692 0.00693 -1.07645 D10 3.10152 -0.00028 0.00000 0.00646 0.00648 3.10800 D11 1.19789 0.00026 0.00000 0.00406 0.00405 1.20194 D12 -1.03155 -0.00049 0.00000 0.00318 0.00318 -1.02837 D13 -0.86719 0.00001 0.00000 0.01323 0.01323 -0.85397 D14 0.95395 0.00020 0.00000 0.02738 0.02737 0.98133 D15 -3.05703 0.00005 0.00000 0.01732 0.01732 -3.03971 D16 -2.73740 0.00069 0.00000 0.11853 0.11853 -2.61887 D17 1.73272 0.00075 0.00000 0.11258 0.11258 1.84531 D18 -0.50710 0.00124 0.00000 0.12089 0.12088 -0.38622 D19 3.03525 0.00049 0.00000 -0.04239 -0.04240 2.99285 D20 0.95978 -0.00104 0.00000 -0.05595 -0.05592 0.90387 D21 -1.14489 -0.00027 0.00000 -0.04826 -0.04829 -1.19317 D22 -1.19994 0.00062 0.00000 0.04961 0.04882 -1.15112 D23 -3.13690 0.00009 0.00000 0.04677 0.04759 -3.08931 D24 0.99789 0.00010 0.00000 0.04503 0.04500 1.04289 D25 -2.62410 0.00115 0.00000 0.15223 0.15252 -2.47158 D26 -0.45730 0.00099 0.00000 0.15737 0.15820 -0.29910 D27 1.62177 0.00091 0.00000 0.15589 0.15583 1.77760 D28 2.18327 0.00002 0.00000 -0.14638 -0.14655 2.03673 D29 0.04855 -0.00095 0.00000 -0.15275 -0.15325 -0.10471 D30 -2.01363 -0.00089 0.00000 -0.16657 -0.16668 -2.18031 D31 -0.03384 0.00012 0.00000 0.00414 0.00414 -0.02970 D32 3.11268 -0.00010 0.00000 0.00113 0.00113 3.11381 D33 -3.11974 0.00021 0.00000 0.01842 0.01842 -3.10131 D34 0.02679 -0.00001 0.00000 0.01542 0.01541 0.04220 D35 1.20347 -0.00024 0.00000 -0.03679 -0.03773 1.16574 D36 -0.84881 -0.00015 0.00000 -0.05843 -0.05760 -0.90641 D37 -3.00562 -0.00019 0.00000 -0.04922 -0.04910 -3.05472 D38 -1.74827 -0.00054 0.00000 -0.02169 -0.02263 -1.77090 D39 2.48265 -0.00045 0.00000 -0.04333 -0.04251 2.44014 D40 0.32583 -0.00048 0.00000 -0.03412 -0.03400 0.29183 D41 0.14060 -0.00026 0.00000 0.00708 0.00702 0.14762 D42 -3.01440 0.00001 0.00000 0.01730 0.01721 -2.99720 D43 3.12106 0.00016 0.00000 -0.00456 -0.00452 3.11655 D44 -0.03394 0.00043 0.00000 0.00566 0.00567 -0.02827 D45 3.03369 -0.00073 0.00000 -0.02510 -0.02518 3.00851 D46 -0.13864 0.00018 0.00000 -0.01019 -0.01026 -0.14890 D47 0.04601 -0.00088 0.00000 -0.01144 -0.01143 0.03457 D48 -3.12632 0.00004 0.00000 0.00346 0.00349 -3.12283 D49 -3.12845 -0.00049 0.00000 -0.00578 -0.00576 -3.13422 D50 0.01209 -0.00062 0.00000 -0.00758 -0.00757 0.00452 D51 -0.03582 0.00091 0.00000 0.01167 0.01166 -0.02416 D52 3.13801 -0.00002 0.00000 -0.00393 -0.00398 3.13404 D53 -3.12861 -0.00050 0.00000 -0.00752 -0.00752 -3.13612 D54 0.00823 -0.00029 0.00000 -0.00463 -0.00462 0.00361 D55 -0.01355 0.00090 0.00000 0.01480 0.01481 0.00126 D56 -3.11704 -0.00128 0.00000 -0.01618 -0.01616 -3.13320 D57 3.12125 0.00053 0.00000 0.01093 0.01090 3.13215 D58 -0.00431 0.00022 0.00000 -0.00128 -0.00127 -0.00558 D59 0.01104 -0.00084 0.00000 -0.01150 -0.01151 -0.00047 D60 3.11439 0.00135 0.00000 0.01954 0.01956 3.13395 D61 1.24232 -0.00053 0.00000 -0.04208 -0.04127 1.20105 D62 -2.97301 -0.00080 0.00000 -0.03949 -0.04024 -3.01326 D63 -0.84237 -0.00029 0.00000 -0.01854 -0.01867 -0.86104 D64 -2.97453 -0.00008 0.00000 -0.03786 -0.03701 -3.01154 D65 -0.90668 -0.00035 0.00000 -0.03527 -0.03599 -0.94267 D66 1.22396 0.00017 0.00000 -0.01432 -0.01441 1.20955 D67 -0.84109 -0.00013 0.00000 -0.03243 -0.03159 -0.87268 D68 1.22676 -0.00040 0.00000 -0.02984 -0.03057 1.19619 D69 -2.92578 0.00012 0.00000 -0.00889 -0.00900 -2.93477 D70 0.67739 -0.00105 0.00000 -0.09956 -0.09976 0.57764 D71 2.77764 -0.00071 0.00000 -0.08190 -0.08231 2.69533 D72 -1.36286 -0.00069 0.00000 -0.09375 -0.09373 -1.45659 D73 2.76439 -0.00037 0.00000 -0.08740 -0.08743 2.67696 D74 -1.41854 -0.00003 0.00000 -0.06974 -0.06999 -1.48853 D75 0.72414 -0.00002 0.00000 -0.08159 -0.08140 0.64274 D76 -1.39665 -0.00055 0.00000 -0.09340 -0.09304 -1.48969 D77 0.70360 -0.00021 0.00000 -0.07574 -0.07560 0.62800 D78 2.84628 -0.00020 0.00000 -0.08759 -0.08702 2.75927 D79 -1.61646 0.00054 0.00000 0.09768 0.09787 -1.51860 D80 0.37691 0.00043 0.00000 0.08715 0.08687 0.46378 D81 2.48387 0.00071 0.00000 0.10043 0.10038 2.58424 D82 2.57234 -0.00056 0.00000 0.07847 0.07862 2.65096 D83 -1.71747 -0.00067 0.00000 0.06794 0.06762 -1.64985 D84 0.38949 -0.00040 0.00000 0.08122 0.08112 0.47061 D85 0.44277 -0.00003 0.00000 0.08074 0.08053 0.52330 D86 2.43615 -0.00014 0.00000 0.07021 0.06953 2.50568 D87 -1.74008 0.00014 0.00000 0.08349 0.08303 -1.65705 D88 1.42758 -0.00021 0.00000 -0.00116 -0.00091 1.42667 D89 -0.69017 0.00016 0.00000 -0.00364 -0.00358 -0.69375 D90 -2.83589 -0.00003 0.00000 0.00151 0.00118 -2.83471 D91 -0.62162 -0.00018 0.00000 0.00242 0.00316 -0.61846 D92 -2.73937 0.00019 0.00000 -0.00005 0.00048 -2.73889 D93 1.39809 0.00000 0.00000 0.00509 0.00524 1.40333 D94 -2.72617 -0.00012 0.00000 -0.00384 -0.00340 -2.72957 D95 1.43927 0.00024 0.00000 -0.00631 -0.00607 1.43319 D96 -0.70646 0.00006 0.00000 -0.00117 -0.00131 -0.70777 D97 -0.00875 -0.00013 0.00000 -0.00475 -0.00475 -0.01349 D98 3.13394 0.00001 0.00000 -0.00288 -0.00288 3.13106 D99 3.13777 -0.00035 0.00000 -0.00774 -0.00775 3.13002 D100 -0.00273 -0.00021 0.00000 -0.00587 -0.00588 -0.00862 D101 0.01461 0.00012 0.00000 0.00103 0.00102 0.01563 D102 -3.12785 0.00001 0.00000 -0.00046 -0.00047 -3.12832 D103 -3.13985 0.00036 0.00000 0.01079 0.01078 -3.12907 D104 0.00087 0.00025 0.00000 0.00930 0.00930 0.01017 Item Value Threshold Converged? Maximum Force 0.006721 0.002500 NO RMS Force 0.001069 0.001667 YES Maximum Displacement 0.799182 0.010000 NO RMS Displacement 0.200257 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.918149 0.000000 3 O 1.633206 1.627508 0.000000 4 O 1.590892 3.497106 2.500104 0.000000 5 O 1.611109 3.088528 2.572283 2.480478 0.000000 6 O 4.082558 1.603221 2.476530 4.627859 4.585146 7 O 3.357849 1.608092 2.503477 3.169241 3.482005 8 O 6.232692 8.069389 7.232655 4.794868 6.748307 9 O 4.441393 5.445179 5.068070 2.910979 4.697953 10 O 1.471676 4.072073 2.565588 2.626071 2.635186 11 O 3.517147 1.470697 2.639844 4.371391 3.039387 12 N 8.303027 7.626829 8.497074 7.710063 7.241781 13 N 6.105221 6.627202 6.692634 4.810013 5.788361 14 N 7.572851 7.294856 7.826774 6.469476 7.033251 15 N 6.634913 6.577689 7.151652 6.205168 5.401381 16 N 5.180721 5.971690 6.035336 4.399053 4.301510 17 C 2.621372 4.789611 3.876970 1.446945 3.007398 18 C 5.670708 6.668620 6.401772 4.206046 5.678260 19 C 3.908355 5.642558 4.859806 2.403930 4.409583 20 C 5.159788 7.101891 6.298157 3.799801 5.474122 21 C 5.807602 7.372025 6.869438 4.465073 5.749728 22 C 7.176826 6.858975 7.535006 6.525104 6.142501 23 C 5.842349 6.256905 6.468645 4.823794 5.175062 24 C 6.827630 6.708705 7.218918 5.899986 6.063969 25 C 7.136270 7.195378 7.487005 5.847991 6.829740 26 C 5.665813 6.134215 6.420878 5.204733 4.470123 27 H 2.186157 3.132067 2.798717 3.360031 0.968122 28 H 4.051202 2.153348 3.321846 3.853477 3.822241 29 H 4.166237 2.174617 2.576154 4.503785 4.953364 30 H 6.134953 8.106748 7.119966 4.766293 6.853767 31 H 8.685558 7.922645 8.862962 8.253406 7.497636 32 H 8.841881 8.027061 8.940658 8.137478 7.903740 33 H 2.802698 5.417077 4.264206 2.077159 3.332292 34 H 2.926396 4.841540 4.195770 2.074330 2.686808 35 H 6.497968 7.384476 7.119910 4.960623 6.655716 36 H 4.035529 5.726944 4.803598 2.544983 4.890781 37 H 5.141153 7.422063 6.474947 4.015646 5.414178 38 H 6.880600 8.449798 7.956177 5.536814 6.805893 39 H 5.538351 7.141376 6.697664 4.398712 5.208075 40 H 7.711415 7.756934 7.994329 6.319931 7.589526 41 H 5.514886 6.219085 6.399648 5.311703 4.158152 6 7 8 9 10 6 O 0.000000 7 O 2.572068 0.000000 8 O 9.049071 7.129218 0.000000 9 O 6.511789 4.261830 3.089828 0.000000 10 O 4.960276 4.739654 6.644873 5.462148 0.000000 11 O 2.572680 2.620100 8.958231 6.290737 4.583018 12 N 8.821717 6.563815 8.888898 6.462816 9.663361 13 N 7.822852 5.281928 4.344210 2.338063 7.274792 14 N 8.371677 5.849651 6.513633 4.308304 8.908263 15 N 8.019020 5.769179 7.744596 5.459595 7.864798 16 N 7.458358 5.065548 5.393644 3.383810 6.300735 17 C 6.031358 4.301515 3.759755 2.432996 3.317338 18 C 7.802381 5.413514 2.924339 1.431214 6.660041 19 C 6.720242 4.793966 2.458691 1.434073 4.606400 20 C 8.244052 6.250004 1.427346 2.381530 5.659035 21 C 8.623349 6.342688 2.364880 2.367533 6.554005 22 C 8.169935 5.790877 7.667598 5.287027 8.498593 23 C 7.602604 5.062724 5.282753 3.074090 7.066045 24 C 7.962987 5.436454 6.492898 4.165722 8.146927 25 C 8.244346 5.709473 5.308938 3.325647 8.389389 26 C 7.662615 5.399798 6.714725 4.619209 6.801151 27 H 4.555032 3.881069 7.704148 5.642399 2.924306 28 H 3.119845 0.966335 7.546116 4.537237 5.479842 29 H 0.967652 2.756075 8.686556 6.296916 4.965745 30 H 8.987386 7.286419 0.970165 3.562930 6.371878 31 H 9.127125 7.015707 9.706487 7.262524 10.020560 32 H 9.110306 6.839880 9.068032 6.651982 10.237276 33 H 6.605907 5.173112 3.892778 3.377810 2.980823 34 H 6.255969 4.323487 4.253072 2.631404 3.785208 35 H 8.378425 6.044802 2.824261 2.072857 7.447379 36 H 6.585618 4.937191 2.551545 2.057285 4.574973 37 H 8.620890 6.771827 2.087390 3.296989 5.404763 38 H 9.686608 7.376867 2.511477 3.308431 7.567963 39 H 8.517930 6.227916 3.305276 2.805089 6.305809 40 H 8.667675 6.214397 5.242019 3.610325 8.922513 41 H 7.800174 5.750524 7.126692 5.220746 6.507903 11 12 13 14 15 11 O 0.000000 12 N 7.339304 0.000000 13 N 7.127439 4.622396 0.000000 14 N 7.600258 3.061291 2.261835 0.000000 15 N 6.193216 2.322796 4.041057 3.713408 0.000000 16 N 6.024094 4.170303 2.459731 3.590310 2.416090 17 C 5.461038 7.520027 4.192689 6.153244 5.858958 18 C 7.365503 6.032907 1.445386 3.636249 5.184469 19 C 6.502120 7.573199 3.508131 5.630757 6.235467 20 C 7.843682 7.959412 3.669751 5.930116 6.579033 21 C 7.956399 6.745318 2.517423 4.725294 5.508456 22 C 6.665810 1.350285 3.526096 2.554592 1.345587 23 C 6.480566 3.647559 1.383439 2.298950 2.681076 24 C 6.818843 2.417574 2.205492 1.382408 2.374169 25 C 7.710382 4.275294 1.383884 1.309946 4.430813 26 C 5.868672 3.539742 3.563234 4.024832 1.341831 27 H 2.698364 7.602640 6.629156 7.713203 5.760953 28 H 2.678709 5.766763 5.114363 5.340284 5.156071 29 H 3.407503 9.228326 7.794410 8.458453 8.463180 30 H 9.072601 9.671413 5.150606 7.321222 8.460001 31 H 7.452397 1.005174 5.514198 4.063172 2.512485 32 H 7.861267 1.004754 4.727637 2.784504 3.236588 33 H 6.036853 8.458403 5.124816 7.161578 6.658443 34 H 5.252383 6.675899 3.777538 5.620586 4.870277 35 H 8.194532 6.611744 2.052370 3.875898 6.058029 36 H 6.770490 8.443315 4.329109 6.358141 7.213485 37 H 8.062644 8.518429 4.508673 6.757908 6.908772 38 H 9.023566 7.153647 3.026664 5.036949 6.071769 39 H 7.536097 6.240010 2.632212 4.694849 4.736981 40 H 8.416017 5.184020 2.147176 2.123280 5.506780 41 H 5.788666 4.375573 4.483061 5.108375 2.053946 16 17 18 19 20 16 N 0.000000 17 C 3.706259 0.000000 18 C 3.120456 3.414834 0.000000 19 C 3.947521 1.526949 2.353781 0.000000 20 C 4.175171 2.562350 2.370100 1.546582 0.000000 21 C 3.206986 3.259985 1.533947 2.393947 1.522985 22 C 2.820690 6.230128 4.874188 6.313462 6.672081 23 C 1.342072 4.252228 2.541306 4.057799 4.312412 24 C 2.443495 5.527441 3.619158 5.318551 5.638298 25 C 3.523093 5.428565 2.516967 4.654974 4.876360 26 C 1.337323 4.693773 4.421653 5.174091 5.460390 27 H 4.993913 3.956207 6.607581 5.374290 6.422007 28 H 4.824791 4.802691 5.503597 5.260342 6.623093 29 H 7.684694 5.934847 7.638239 6.466563 8.010060 30 H 6.082184 3.855742 3.709457 2.669463 1.962589 31 H 4.723840 8.100489 6.894379 8.299569 8.702852 32 H 4.776451 7.984045 6.165542 7.873605 8.264854 33 H 4.489370 1.096533 4.233536 2.167953 2.770259 34 H 2.754512 1.093552 3.320267 2.170918 2.889604 35 H 4.144842 4.257217 1.095518 2.953909 2.823480 36 H 4.991470 2.142783 3.107586 1.096937 2.192272 37 H 4.504335 2.646028 3.343762 2.209630 1.098496 38 H 3.931892 4.305237 2.205021 3.361415 2.192530 39 H 2.416550 3.141324 2.157903 2.795919 2.160647 40 H 4.509756 5.931031 2.793546 4.930895 5.098762 41 H 2.057252 4.783219 5.146364 5.524563 5.783091 21 22 23 24 25 21 C 0.000000 22 C 5.490560 0.000000 23 C 3.154787 2.386650 0.000000 24 C 4.428319 1.411650 1.398482 0.000000 25 C 3.744818 3.514018 2.205560 2.117543 0.000000 26 C 4.508758 2.306864 2.216943 2.662984 4.353805 27 H 6.674949 6.594646 5.909915 6.687795 7.620379 28 H 6.496333 5.112226 4.743216 4.897438 5.404602 29 H 8.495375 8.530044 7.744238 8.167536 8.200435 30 H 3.218222 8.435514 6.051887 7.283676 6.114408 31 H 7.514809 2.040006 4.426549 3.319123 5.259625 32 H 7.027768 2.049825 4.004063 2.629251 4.087266 33 H 3.751158 7.145535 5.174109 6.495315 6.408174 34 H 3.095492 5.363783 3.526745 4.807058 5.065097 35 H 2.172866 5.571624 3.376958 4.215722 2.591405 36 H 3.294662 7.228684 5.008942 6.188596 5.316516 37 H 2.198307 7.192040 4.921733 6.301233 5.793607 38 H 1.092399 5.969556 3.756676 4.883662 4.036782 39 H 1.093328 4.933989 2.749325 4.091129 3.965504 40 H 4.095588 4.544492 3.231892 3.171292 1.080105 41 H 4.998780 3.264016 3.203282 3.746873 5.386706 26 27 28 29 30 26 C 0.000000 27 H 4.942627 0.000000 28 H 4.987559 4.151171 0.000000 29 H 8.043177 5.066341 3.462645 0.000000 30 H 7.385071 7.790520 7.810670 8.559000 0.000000 31 H 3.846622 7.743079 6.178283 9.621370 10.473683 32 H 4.352163 8.310804 6.034249 9.454794 9.865445 33 H 5.414631 4.183830 5.738023 6.492269 3.805971 34 H 3.655821 3.615348 4.626378 6.312828 4.547149 35 H 5.412911 7.593331 6.155450 8.117286 3.617297 36 H 6.195112 5.823782 5.545011 6.185707 2.407364 37 H 5.682924 6.310479 7.178302 8.432524 2.336163 38 H 5.161254 7.718511 7.492360 9.538800 3.450712 39 H 3.635026 6.077000 6.305491 8.508971 4.063852 40 H 5.414977 8.415188 5.988657 8.515841 6.020478 41 H 1.084312 4.501663 5.408830 8.244010 7.726302 31 32 33 34 35 31 H 0.000000 32 H 1.743179 0.000000 33 H 8.996853 8.969345 0.000000 34 H 7.199936 7.223247 1.797927 0.000000 35 H 7.534743 6.593722 5.015621 4.327015 0.000000 36 H 9.190486 8.680620 2.543196 3.053601 3.414160 37 H 9.184717 8.922528 2.437296 2.930935 3.883706 38 H 7.943752 7.373975 4.685408 4.143714 2.426287 39 H 6.913927 6.661083 3.611357 2.636140 3.044167 40 H 6.184533 4.852561 6.883717 5.736068 2.419840 41 H 4.491264 5.265734 5.333661 3.696227 6.191737 36 37 38 39 40 36 H 0.000000 37 H 2.793050 0.000000 38 H 4.132339 2.721317 0.000000 39 H 3.843961 2.435178 1.783567 0.000000 40 H 5.421647 6.104895 4.246441 4.560053 0.000000 41 H 6.543696 5.808460 5.672675 4.012161 6.432296 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.966846 0.777787 0.813575 2 15 0 3.372286 -1.631005 -0.782963 3 8 0 3.732223 -0.112221 -0.321963 4 8 0 1.737435 1.362194 -0.009805 5 8 0 2.236392 -0.300269 1.762208 6 8 0 4.465992 -1.841085 -1.936215 7 8 0 1.963395 -1.411404 -1.526441 8 8 0 -1.735577 4.613525 -0.607969 9 8 0 -0.956227 1.659908 -1.072514 10 8 0 3.885453 1.732067 1.454934 11 8 0 3.411287 -2.666998 0.260179 12 7 0 -3.808074 -3.988335 0.243658 13 7 0 -2.923757 0.437531 -0.754463 14 7 0 -3.885878 -1.470493 -1.495860 15 7 0 -2.597689 -2.709949 1.758939 16 7 0 -2.048264 -0.386012 1.391596 17 6 0 0.670037 2.035887 0.697620 18 6 0 -2.365023 1.767526 -0.844290 19 6 0 -0.250996 2.671897 -0.341015 20 6 0 -1.335584 3.577181 0.288308 21 6 0 -2.522530 2.631168 0.413609 22 6 0 -3.245161 -2.808977 0.583534 23 6 0 -2.700727 -0.512973 0.225693 24 6 0 -3.315335 -1.674263 -0.253277 25 6 0 -3.614737 -0.216330 -1.759523 26 6 0 -2.049251 -1.529522 2.085005 27 1 0 2.850708 -0.894925 2.216368 28 1 0 1.404675 -2.196202 -1.450768 29 1 0 4.496333 -1.110848 -2.570395 30 1 0 -0.980942 5.207659 -0.744905 31 1 0 -3.711294 -4.775509 0.861206 32 1 0 -4.266262 -4.094145 -0.644260 33 1 0 1.107367 2.806808 1.343227 34 1 0 0.128329 1.299506 1.297747 35 1 0 -2.838879 2.255559 -1.703037 36 1 0 0.365891 3.235972 -1.051325 37 1 0 -1.017820 3.996668 1.252544 38 1 0 -3.480359 3.154607 0.457307 39 1 0 -2.412717 2.001157 1.300398 40 1 0 -3.900667 0.303921 -2.661859 41 1 0 -1.532855 -1.506464 3.038176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2158589 0.1301818 0.0972921 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2971.5933684066 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73647419 A.U. after 15 cycles Convg = 0.3357D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005482762 RMS 0.001070075 Step number 10 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 6.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00104 0.00288 0.00428 0.01154 0.01335 Eigenvalues --- 0.01808 0.01913 0.02099 0.02182 0.02219 Eigenvalues --- 0.02260 0.02321 0.02363 0.02382 0.02642 Eigenvalues --- 0.02862 0.02894 0.02919 0.03088 0.03568 Eigenvalues --- 0.04256 0.04822 0.04940 0.05227 0.05253 Eigenvalues --- 0.05306 0.05396 0.05437 0.05462 0.05519 Eigenvalues --- 0.05523 0.05650 0.05679 0.06125 0.06507 Eigenvalues --- 0.07013 0.07551 0.07961 0.08763 0.11713 Eigenvalues --- 0.11800 0.13772 0.13894 0.13950 0.14657 Eigenvalues --- 0.14811 0.14988 0.15902 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16016 0.16173 Eigenvalues --- 0.16257 0.16412 0.17084 0.19366 0.20434 Eigenvalues --- 0.21270 0.21505 0.21866 0.22056 0.22880 Eigenvalues --- 0.23402 0.23578 0.23965 0.24728 0.24941 Eigenvalues --- 0.24996 0.25004 0.25312 0.25588 0.25869 Eigenvalues --- 0.27578 0.27812 0.29001 0.33901 0.34059 Eigenvalues --- 0.34244 0.34269 0.34327 0.34420 0.34542 Eigenvalues --- 0.38847 0.38908 0.39729 0.39976 0.41773 Eigenvalues --- 0.43192 0.44067 0.44710 0.49141 0.50205 Eigenvalues --- 0.50686 0.50926 0.51206 0.51965 0.53014 Eigenvalues --- 0.53535 0.55826 0.56887 0.60973 0.61101 Eigenvalues --- 0.62772 0.65304 0.77110 0.77282 0.83360 Eigenvalues --- 0.91760 0.93897 0.95673 0.98146 0.99906 Eigenvalues --- 0.99942 1.031981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.526 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.43659 -0.43659 Cosine: 0.526 > 0.500 Length: 1.914 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.24980651 RMS(Int)= 0.00814470 Iteration 2 RMS(Cart)= 0.04132150 RMS(Int)= 0.00150035 Iteration 3 RMS(Cart)= 0.00034425 RMS(Int)= 0.00149462 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00149462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08631 0.00370 -0.00386 0.01088 0.00702 3.09333 R2 3.00635 0.00279 -0.00470 0.00534 0.00064 3.00699 R3 3.04455 0.00047 -0.00557 0.00823 0.00266 3.04722 R4 2.78106 0.00138 -0.00027 0.00049 0.00022 2.78129 R5 3.07554 0.00259 -0.00431 0.00931 0.00500 3.08055 R6 3.02965 0.00037 -0.00638 0.00507 -0.00131 3.02834 R7 3.03885 0.00178 -0.00655 0.00714 0.00060 3.03945 R8 2.77921 0.00250 0.00021 0.00166 0.00187 2.78109 R9 2.73433 0.00199 -0.00211 0.00941 0.00730 2.74163 R10 1.82949 0.00499 -0.00200 0.00360 0.00160 1.83109 R11 1.82860 0.00438 -0.00250 0.00254 0.00004 1.82864 R12 1.82611 0.00548 -0.00275 0.00293 0.00018 1.82629 R13 2.69729 -0.00056 0.00126 0.00107 0.00233 2.69962 R14 1.83335 0.00005 -0.00002 0.00013 0.00011 1.83346 R15 2.70460 -0.00228 0.00162 0.00021 0.00254 2.70714 R16 2.71000 -0.00081 0.00159 0.00020 0.00006 2.71007 R17 2.55167 0.00187 -0.00004 0.00016 0.00012 2.55179 R18 1.89950 0.00293 -0.00076 0.00125 0.00049 1.89999 R19 1.89871 0.00291 -0.00072 0.00126 0.00054 1.89925 R20 2.73138 0.00172 0.00096 0.00385 0.00481 2.73619 R21 2.61432 0.00270 -0.00110 0.00060 -0.00048 2.61384 R22 2.61516 0.00134 -0.00042 0.00030 -0.00010 2.61506 R23 2.61237 0.00201 -0.00106 0.00067 -0.00041 2.61196 R24 2.47544 -0.00120 -0.00006 0.00048 0.00041 2.47585 R25 2.54279 0.00022 -0.00021 0.00115 0.00094 2.54373 R26 2.53569 -0.00045 -0.00016 -0.00033 -0.00049 2.53521 R27 2.53615 0.00028 0.00072 0.00110 0.00182 2.53797 R28 2.52717 0.00013 0.00001 0.00080 0.00081 2.52798 R29 2.88552 -0.00211 0.00420 -0.00183 0.00237 2.88789 R30 2.07215 0.00001 0.00033 -0.00110 -0.00077 2.07138 R31 2.06651 0.00026 -0.00041 0.00046 0.00005 2.06656 R32 2.89874 0.00030 0.00088 0.00335 0.00638 2.90512 R33 2.07023 0.00072 -0.00114 -0.00076 -0.00190 2.06833 R34 2.92262 0.00044 -0.00520 -0.01028 -0.01729 2.90532 R35 2.07291 0.00056 -0.00073 -0.00075 -0.00149 2.07142 R36 2.87802 0.00013 0.00050 -0.00560 -0.00448 2.87355 R37 2.07586 0.00034 -0.00044 0.00044 -0.00000 2.07586 R38 2.06433 -0.00035 -0.00014 -0.00075 -0.00088 2.06345 R39 2.06609 -0.00029 0.00008 0.00084 0.00092 2.06701 R40 2.66763 -0.00004 0.00038 -0.00046 -0.00008 2.66755 R41 2.64275 -0.00043 0.00021 -0.00041 -0.00020 2.64254 R42 2.04110 0.00193 -0.00052 0.00086 0.00034 2.04144 R43 2.04905 0.00238 -0.00079 0.00128 0.00049 2.04955 A1 1.77469 -0.00124 -0.00030 -0.00703 -0.00732 1.76737 A2 1.83094 -0.00053 -0.00024 -0.00289 -0.00313 1.82781 A3 1.94319 0.00043 0.00150 0.00446 0.00596 1.94915 A4 1.77234 0.00038 0.00003 0.00358 0.00360 1.77593 A5 2.05977 0.00016 -0.00072 -0.00047 -0.00119 2.05857 A6 2.04911 0.00049 -0.00033 0.00089 0.00057 2.04968 A7 1.74687 0.00039 0.00044 -0.00125 -0.00080 1.74607 A8 1.76938 0.00020 0.00361 0.00726 0.01088 1.78026 A9 2.03822 -0.00058 -0.00093 -0.00238 -0.00330 2.03493 A10 1.85772 -0.00042 -0.00035 -0.00149 -0.00185 1.85588 A11 1.98211 0.00050 -0.00059 0.00550 0.00490 1.98701 A12 2.03460 -0.00007 -0.00157 -0.00685 -0.00842 2.02619 A13 2.21660 0.00467 -0.00973 -0.02474 -0.03447 2.18213 A14 2.08067 0.00189 -0.00037 -0.01348 -0.01385 2.06683 A15 1.98181 -0.00008 0.00383 -0.00716 -0.00333 1.97848 A16 1.97571 -0.00007 0.00407 -0.00455 -0.00048 1.97523 A17 1.93848 0.00014 -0.00091 -0.00200 -0.00291 1.93557 A18 1.89157 0.00005 0.00063 -0.00074 -0.00012 1.89145 A19 1.92801 0.00027 0.00456 0.00100 -0.00852 1.91949 A20 2.08198 -0.00017 0.00029 -0.00034 -0.00010 2.08188 A21 2.09963 0.00008 -0.00038 -0.00010 -0.00053 2.09910 A22 2.09944 0.00009 -0.00012 -0.00034 -0.00051 2.09893 A23 2.23181 0.00062 -0.00331 -0.00026 -0.00370 2.22811 A24 2.19277 -0.00011 0.00276 -0.00254 0.00006 2.19283 A25 1.84463 -0.00047 -0.00001 -0.00079 -0.00086 1.84377 A26 1.80968 0.00023 0.00026 0.00001 0.00026 1.80994 A27 2.06426 -0.00024 0.00019 0.00039 0.00059 2.06485 A28 1.94894 -0.00035 -0.00038 0.00210 0.00173 1.95067 A29 1.88214 -0.00180 0.00192 -0.01309 -0.01119 1.87095 A30 1.89756 0.00110 -0.00127 0.00352 0.00221 1.89977 A31 1.89675 0.00096 -0.00271 0.00210 -0.00060 1.89614 A32 1.92646 -0.00028 0.00284 -0.00301 -0.00019 1.92627 A33 1.93368 0.00005 -0.00102 0.00466 0.00363 1.93731 A34 1.92611 -0.00003 0.00020 0.00547 0.00565 1.93176 A35 1.89782 0.00099 0.00080 0.00447 0.00726 1.90508 A36 1.84853 -0.00017 0.00455 0.00367 0.00420 1.85272 A37 1.91162 -0.00032 -0.00321 -0.00431 -0.00672 1.90490 A38 2.01243 -0.00113 -0.00132 -0.00655 -0.00653 2.00590 A39 1.86652 -0.00051 0.00034 -0.00224 -0.00268 1.86384 A40 1.92579 0.00116 -0.00134 0.00491 0.00432 1.93010 A41 1.92800 -0.00106 0.00586 -0.00050 0.00806 1.93606 A42 1.85017 0.00064 -0.00308 -0.01762 -0.02787 1.82230 A43 1.88508 0.00016 -0.00575 -0.00104 -0.00452 1.88055 A44 1.97146 0.00068 0.00032 0.00178 0.00491 1.97637 A45 1.89171 0.00033 -0.00461 0.00259 -0.00394 1.88776 A46 1.93571 -0.00079 0.00714 0.01441 0.02286 1.95858 A47 1.94551 0.00000 -0.00065 -0.00181 -0.00185 1.94366 A48 1.85903 0.00137 -0.00340 -0.00540 -0.00733 1.85170 A49 1.93369 -0.00042 0.00016 0.00434 0.00318 1.93687 A50 1.78896 -0.00151 0.00212 -0.02277 -0.02718 1.76177 A51 1.95827 0.00079 -0.00053 0.01230 0.01449 1.97275 A52 1.97190 -0.00025 0.00231 0.01081 0.01557 1.98747 A53 1.77443 0.00048 0.00243 -0.00787 -0.00984 1.76459 A54 1.97427 -0.00008 -0.00214 -0.00099 -0.00097 1.97330 A55 1.90751 0.00009 0.00037 0.00734 0.00804 1.91555 A56 1.97034 -0.00111 0.00369 -0.00312 0.00212 1.97246 A57 1.92451 0.00033 -0.00267 0.00379 0.00207 1.92658 A58 1.90894 0.00032 -0.00154 0.00089 -0.00141 1.90752 A59 2.07687 -0.00030 0.00007 -0.00045 -0.00038 2.07650 A60 2.13192 0.00004 -0.00035 0.00027 -0.00008 2.13184 A61 2.07439 0.00025 0.00028 0.00018 0.00046 2.07485 A62 2.25090 -0.00007 -0.00074 0.00092 0.00016 2.25105 A63 1.83074 -0.00028 0.00030 0.00086 0.00119 1.83193 A64 2.20155 0.00035 0.00046 -0.00179 -0.00134 2.20020 A65 2.30748 0.00015 0.00098 -0.00037 0.00062 2.30809 A66 1.94640 0.00014 -0.00035 -0.00048 -0.00083 1.94556 A67 2.02931 -0.00029 -0.00064 0.00084 0.00020 2.02951 A68 1.99274 0.00038 -0.00009 0.00029 0.00022 1.99296 A69 2.10753 -0.00061 -0.00015 -0.00010 -0.00028 2.10725 A70 2.18280 0.00024 0.00033 -0.00024 0.00007 2.18287 A71 2.24788 0.00028 0.00008 -0.00172 -0.00167 2.24622 A72 2.01194 0.00004 -0.00045 0.00185 0.00137 2.01330 A73 2.02335 -0.00032 0.00052 -0.00020 0.00028 2.02363 D1 -1.44700 -0.00158 -0.04550 -0.14979 -0.19531 -1.64231 D2 0.39362 -0.00174 -0.04564 -0.14912 -0.19476 0.19886 D3 2.62723 -0.00122 -0.04526 -0.14717 -0.19243 2.43480 D4 2.95912 0.00050 0.01719 0.05788 0.07507 3.03418 D5 1.07278 0.00130 0.01752 0.06192 0.07944 1.15222 D6 -1.19364 0.00020 0.01845 0.05797 0.07642 -1.11722 D7 1.09129 0.00028 0.00348 0.01476 0.01825 1.10953 D8 2.93366 -0.00108 0.00311 0.00758 0.01068 2.94434 D9 -1.07645 -0.00019 0.00193 0.01063 0.01257 -1.06388 D10 3.10800 -0.00012 0.00181 0.01202 0.01383 3.12183 D11 1.20194 0.00017 0.00113 0.01205 0.01318 1.21512 D12 -1.02837 0.00047 0.00089 0.01668 0.01757 -1.01080 D13 -0.85397 -0.00013 0.00369 0.01760 0.02130 -0.83267 D14 0.98133 0.00012 0.00765 0.02457 0.03222 1.01355 D15 -3.03971 0.00005 0.00484 0.01841 0.02325 -3.01647 D16 -2.61887 0.00103 0.03310 0.11611 0.14923 -2.46964 D17 1.84531 0.00066 0.03144 0.11530 0.14676 1.99207 D18 -0.38622 0.00040 0.03376 0.11436 0.14810 -0.23812 D19 2.99285 -0.00027 -0.01184 -0.05386 -0.06571 2.92713 D20 0.90387 0.00047 -0.01562 -0.04473 -0.06034 0.84353 D21 -1.19317 -0.00071 -0.01349 -0.05464 -0.06813 -1.26130 D22 -1.15112 -0.00042 0.01363 0.01006 0.02056 -1.13055 D23 -3.08931 0.00062 0.01329 0.04050 0.05695 -3.03236 D24 1.04289 0.00029 0.01257 0.02811 0.04066 1.08355 D25 -2.47158 0.00116 0.04260 0.14951 0.19196 -2.27962 D26 -0.29910 0.00028 0.04418 0.14644 0.19089 -0.10822 D27 1.77760 0.00139 0.04352 0.15207 0.19483 1.97243 D28 2.03673 0.00000 -0.04093 -0.20739 -0.24789 1.78884 D29 -0.10471 -0.00060 -0.04280 -0.19821 -0.24103 -0.34574 D30 -2.18031 -0.00010 -0.04655 -0.20517 -0.25080 -2.43111 D31 -0.02970 -0.00007 0.00116 -0.00945 -0.00829 -0.03799 D32 3.11381 -0.00013 0.00032 -0.00954 -0.00922 3.10459 D33 -3.10131 -0.00011 0.00514 0.00324 0.00838 -3.09294 D34 0.04220 -0.00017 0.00430 0.00314 0.00745 0.04965 D35 1.16574 -0.00009 -0.01054 -0.01452 -0.02652 1.13922 D36 -0.90641 0.00014 -0.01609 -0.01823 -0.03292 -0.93932 D37 -3.05472 -0.00022 -0.01371 -0.01848 -0.03211 -3.08683 D38 -1.77090 -0.00039 -0.00632 0.01168 0.00388 -1.76702 D39 2.44014 -0.00016 -0.01187 0.00797 -0.00251 2.43763 D40 0.29183 -0.00052 -0.00950 0.00772 -0.00171 0.29012 D41 0.14762 -0.00013 0.00196 0.01970 0.02162 0.16924 D42 -2.99720 -0.00013 0.00481 0.01893 0.02367 -2.97352 D43 3.11655 0.00014 -0.00126 -0.00256 -0.00381 3.11274 D44 -0.02827 0.00013 0.00158 -0.00334 -0.00175 -0.03002 D45 3.00851 0.00011 -0.00703 -0.01875 -0.02585 2.98266 D46 -0.14890 0.00027 -0.00287 -0.02200 -0.02491 -0.17381 D47 0.03457 -0.00024 -0.00319 0.00258 -0.00061 0.03397 D48 -3.12283 -0.00008 0.00097 -0.00067 0.00033 -3.12250 D49 -3.13422 -0.00008 -0.00161 0.00221 0.00060 -3.13361 D50 0.00452 -0.00017 -0.00211 -0.00169 -0.00379 0.00073 D51 -0.02416 0.00024 0.00326 -0.00059 0.00266 -0.02150 D52 3.13404 0.00008 -0.00111 0.00281 0.00168 3.13572 D53 -3.13612 -0.00003 -0.00210 0.00440 0.00231 -3.13382 D54 0.00361 0.00002 -0.00129 0.00449 0.00321 0.00682 D55 0.00126 0.00011 0.00414 -0.00336 0.00078 0.00204 D56 -3.13320 -0.00022 -0.00451 0.00783 0.00333 -3.12988 D57 3.13215 0.00015 0.00305 0.00108 0.00411 3.13626 D58 -0.00558 0.00016 -0.00035 0.00200 0.00165 -0.00393 D59 -0.00047 -0.00019 -0.00322 0.00007 -0.00315 -0.00363 D60 3.13395 0.00014 0.00546 -0.01118 -0.00571 3.12824 D61 1.20105 -0.00037 -0.01152 -0.00971 -0.01842 1.18263 D62 -3.01326 0.00015 -0.01124 -0.03123 -0.04507 -3.05833 D63 -0.86104 -0.00016 -0.00521 -0.00972 -0.01518 -0.87622 D64 -3.01154 -0.00028 -0.01034 -0.01501 -0.02251 -3.03405 D65 -0.94267 0.00025 -0.01005 -0.03653 -0.04916 -0.99183 D66 1.20955 -0.00007 -0.00402 -0.01502 -0.01927 1.19028 D67 -0.87268 -0.00046 -0.00882 -0.00696 -0.01295 -0.88563 D68 1.19619 0.00006 -0.00854 -0.02848 -0.03960 1.15659 D69 -2.93477 -0.00025 -0.00251 -0.00697 -0.00972 -2.94449 D70 0.57764 0.00041 -0.02786 -0.03152 -0.06044 0.51719 D71 2.69533 -0.00067 -0.02299 -0.04068 -0.06450 2.63083 D72 -1.45659 -0.00024 -0.02618 -0.03490 -0.06113 -1.51772 D73 2.67696 0.00085 -0.02442 -0.02723 -0.05227 2.62469 D74 -1.48853 -0.00022 -0.01955 -0.03639 -0.05633 -1.54486 D75 0.64274 0.00021 -0.02273 -0.03062 -0.05296 0.58978 D76 -1.48969 0.00028 -0.02599 -0.03109 -0.05715 -1.54685 D77 0.62800 -0.00080 -0.02111 -0.04025 -0.06121 0.56679 D78 2.75927 -0.00037 -0.02430 -0.03447 -0.05784 2.70143 D79 -1.51860 -0.00031 0.02733 0.18875 0.21687 -1.30172 D80 0.46378 0.00047 0.02426 0.16981 0.19380 0.65758 D81 2.58424 -0.00035 0.02803 0.17500 0.20286 2.78710 D82 2.65096 0.00018 0.02196 0.20008 0.22257 2.87353 D83 -1.64985 0.00095 0.01889 0.18114 0.19949 -1.45035 D84 0.47061 0.00013 0.02266 0.18633 0.20855 0.67916 D85 0.52330 -0.00016 0.02249 0.18483 0.20686 0.73016 D86 2.50568 0.00062 0.01942 0.16589 0.18379 2.68947 D87 -1.65705 -0.00020 0.02319 0.17108 0.19285 -1.46420 D88 1.42667 -0.00029 -0.00025 -0.09720 -0.09674 1.32994 D89 -0.69375 0.00007 -0.00100 -0.08956 -0.09054 -0.78429 D90 -2.83471 0.00020 0.00033 -0.09129 -0.09175 -2.92646 D91 -0.61846 -0.00016 0.00088 -0.08283 -0.08016 -0.69862 D92 -2.73889 0.00020 0.00013 -0.07519 -0.07397 -2.81285 D93 1.40333 0.00032 0.00146 -0.07692 -0.07517 1.32816 D94 -2.72957 -0.00003 -0.00095 -0.08885 -0.08824 -2.81781 D95 1.43319 0.00033 -0.00170 -0.08121 -0.08205 1.35115 D96 -0.70777 0.00045 -0.00037 -0.08295 -0.08325 -0.79102 D97 -0.01349 -0.00008 -0.00133 -0.00664 -0.00796 -0.02146 D98 3.13106 0.00001 -0.00080 -0.00260 -0.00341 3.12765 D99 3.13002 -0.00014 -0.00216 -0.00673 -0.00889 3.12112 D100 -0.00862 -0.00004 -0.00164 -0.00269 -0.00434 -0.01295 D101 0.01563 0.00002 0.00028 0.00323 0.00351 0.01914 D102 -3.12832 -0.00005 -0.00013 0.00001 -0.00011 -3.12843 D103 -3.12907 0.00002 0.00301 0.00249 0.00549 -3.12358 D104 0.01017 -0.00006 0.00260 -0.00072 0.00187 0.01204 Item Value Threshold Converged? Maximum Force 0.005483 0.002500 NO RMS Force 0.001070 0.001667 YES Maximum Displacement 0.992290 0.010000 NO RMS Displacement 0.281975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.898285 0.000000 3 O 1.636921 1.630154 0.000000 4 O 1.591231 3.581732 2.495792 0.000000 5 O 1.612518 3.004587 2.573255 2.485474 0.000000 6 O 4.078464 1.602530 2.477208 4.660187 4.532131 7 O 3.352182 1.608407 2.516896 3.323592 3.280866 8 O 6.274975 8.220328 7.248361 4.826203 6.811054 9 O 4.449351 5.681956 5.089218 2.899623 4.765151 10 O 1.471794 4.017494 2.574019 2.625526 2.636962 11 O 3.475294 1.471687 2.640293 4.479578 2.997085 12 N 7.507096 6.901022 7.724233 7.092977 6.326319 13 N 5.765614 6.535212 6.417628 4.508500 5.408329 14 N 7.097842 7.018055 7.407236 6.078515 6.454305 15 N 5.717959 5.772770 6.279302 5.491714 4.377999 16 N 4.466107 5.522838 5.413733 3.778649 3.580936 17 C 2.614255 4.893268 3.878920 1.450807 3.048934 18 C 5.527559 6.759894 6.304835 4.076158 5.530456 19 C 3.893285 5.804053 4.849464 2.398193 4.454472 20 C 5.146168 7.244782 6.285591 3.793637 5.524049 21 C 5.634968 7.413153 6.743117 4.319937 5.603143 22 C 6.387537 6.187834 6.784756 5.897607 5.245362 23 C 5.271039 5.923128 5.967554 4.322650 4.563851 24 C 6.204769 6.270010 6.650133 5.382623 5.351982 25 C 6.811981 7.104865 7.226265 5.576808 6.417621 26 C 4.761870 5.432840 5.598339 4.484345 3.490101 27 H 2.185887 2.986973 2.804571 3.364876 0.968969 28 H 3.951001 2.151742 3.296179 3.957141 3.483757 29 H 4.165629 2.173687 2.566723 4.500407 4.885161 30 H 6.253033 8.281128 7.177066 4.853727 7.000351 31 H 7.810954 7.070919 7.996664 7.587941 6.507830 32 H 8.124149 7.395005 8.248787 7.579035 7.061223 33 H 2.769377 5.452317 4.232003 2.081796 3.355273 34 H 2.947978 4.967186 4.237017 2.077258 2.764892 35 H 6.455897 7.563266 7.123140 4.937886 6.564136 36 H 3.999006 5.869023 4.760802 2.538179 4.908825 37 H 5.192030 7.601412 6.511564 4.068895 5.577704 38 H 6.709349 8.486296 7.834955 5.405194 6.633984 39 H 5.251268 7.084260 6.476236 4.155530 4.966065 40 H 7.515174 7.801737 7.866044 6.167056 7.286987 41 H 4.513161 5.428895 5.491115 4.549476 3.090589 6 7 8 9 10 6 O 0.000000 7 O 2.569993 0.000000 8 O 9.115798 7.398860 0.000000 9 O 6.629009 4.619439 2.923646 0.000000 10 O 4.959939 4.747816 6.693184 5.428363 0.000000 11 O 2.577014 2.614378 9.168280 6.650401 4.425239 12 N 8.087030 5.738376 8.817704 6.453321 8.838640 13 N 7.678860 5.223543 4.273975 2.347300 6.918268 14 N 8.063956 5.529751 6.447476 4.307840 8.431097 15 N 7.226072 4.909306 7.670431 5.444336 6.903656 16 N 6.981641 4.624362 5.319297 3.373979 5.545175 17 C 6.078979 4.476268 3.797975 2.440844 3.270235 18 C 7.821514 5.590943 2.840414 1.432556 6.491675 19 C 6.792299 5.096022 2.450450 1.434105 4.543092 20 C 8.304662 6.512036 1.428578 2.348987 5.596872 21 C 8.602070 6.474734 2.357441 2.375075 6.330511 22 C 7.494422 5.032473 7.594528 5.276415 7.685050 23 C 7.232952 4.716117 5.208492 3.070038 6.474426 24 C 7.501350 4.935950 6.421495 4.160800 7.512255 25 C 8.113280 5.628618 5.244794 3.333362 8.063144 26 C 6.965854 4.686047 6.641429 4.604482 5.846535 27 H 4.480412 3.608869 7.767633 5.718283 2.919643 28 H 3.177131 0.966430 7.835394 4.982606 5.370263 29 H 0.967673 2.766554 8.694711 6.306407 5.014604 30 H 9.066217 7.584328 0.970224 3.363801 6.520038 31 H 8.267539 6.073458 9.633795 7.248925 9.102314 32 H 8.460652 6.105068 8.998293 6.644089 9.499958 33 H 6.609377 5.301248 4.018410 3.384238 2.895729 34 H 6.326844 4.436374 4.230763 2.649934 3.766001 35 H 8.496620 6.316004 2.767645 2.068456 7.399246 36 H 6.639839 5.281235 2.626863 2.053431 4.491120 37 H 8.714027 7.063214 2.090692 3.314569 5.378270 38 H 9.672472 7.502446 2.536374 3.301721 7.349923 39 H 8.406878 6.242501 3.311228 2.849281 5.946108 40 H 8.676753 6.291826 5.186500 3.624044 8.732898 41 H 7.019818 4.994869 7.054606 5.201955 5.414006 11 12 13 14 15 11 O 0.000000 12 N 6.752944 0.000000 13 N 7.173840 4.623073 0.000000 14 N 7.478556 3.061759 2.262134 0.000000 15 N 5.520845 2.323021 4.042002 3.713993 0.000000 16 N 5.741789 4.169459 2.460461 3.590028 2.415278 17 C 5.605709 7.059859 3.922666 5.836140 5.327509 18 C 7.566666 6.033143 1.447931 3.637567 5.183533 19 C 6.726424 7.404065 3.440331 5.551508 6.013323 20 C 8.054236 7.914546 3.648697 5.909239 6.518828 21 C 8.085264 6.753270 2.517212 4.728890 5.519370 22 C 6.149664 1.350348 3.526598 2.554702 1.346085 23 C 6.312968 3.647546 1.383186 2.298032 2.682029 24 C 6.547820 2.417536 2.206217 1.382192 2.374876 25 C 7.756660 4.275911 1.383831 1.310163 4.431488 26 C 5.314850 3.540024 3.565224 4.026169 1.341574 27 H 2.542370 6.615373 6.256842 7.118460 4.678869 28 H 2.646705 4.929044 5.144147 5.112939 4.265208 29 H 3.409856 8.445113 7.566353 8.071169 7.626299 30 H 9.297999 9.556536 5.058371 7.222913 8.341814 31 H 6.716074 1.005431 5.514950 4.063607 2.512546 32 H 7.375993 1.005040 4.728187 2.784743 3.236874 33 H 6.068576 7.959400 4.875549 6.851196 6.070077 34 H 5.462668 6.173701 3.404903 5.198755 4.334124 35 H 8.460817 6.611634 2.051839 3.875473 6.057706 36 H 6.942301 8.272185 4.331357 6.348458 6.943043 37 H 8.306458 8.521694 4.518398 6.767468 6.907799 38 H 9.135535 7.215831 3.049178 5.075198 6.141219 39 H 7.576624 6.234405 2.621819 4.679950 4.747272 40 H 8.575454 5.184880 2.147112 2.123668 5.507629 41 H 5.115999 4.376668 4.484889 5.109858 2.054806 16 17 18 19 20 16 N 0.000000 17 C 3.184683 0.000000 18 C 3.119785 3.283228 0.000000 19 C 3.728206 1.528204 2.347921 0.000000 20 C 4.113883 2.559895 2.361362 1.537431 0.000000 21 C 3.216739 3.097923 1.537326 2.358705 1.520616 22 C 2.819810 5.755882 4.873861 6.132742 6.623505 23 C 1.343037 3.835078 2.541074 3.902333 4.268905 24 C 2.443421 5.119276 3.619867 5.178697 5.600734 25 C 3.523179 5.192155 2.519238 4.622458 4.866808 26 C 1.337750 4.138431 4.421304 4.935442 5.395184 27 H 4.305721 3.991106 6.466657 5.415510 6.469143 28 H 4.428629 4.932412 5.751804 5.582624 6.898446 29 H 7.132724 5.939504 7.575458 6.472779 8.007584 30 H 5.973098 3.961180 3.614315 2.653043 1.963642 31 H 4.722954 7.613293 6.893999 8.109817 8.652458 32 H 4.775683 7.563333 6.165968 7.731923 8.227677 33 H 3.949969 1.096126 4.128861 2.168615 2.791903 34 H 2.165458 1.093577 3.108006 2.174652 2.874239 35 H 4.144702 4.215616 1.094512 3.029909 2.847714 36 H 4.740819 2.140372 3.182878 1.096150 2.199942 37 H 4.504617 2.718500 3.357272 2.211746 1.098495 38 H 3.988778 4.154107 2.206996 3.342888 2.191544 39 H 2.439591 2.882624 2.167122 2.719800 2.160420 40 H 4.510097 5.782397 2.796601 4.958170 5.105859 41 H 2.058019 4.207143 5.145047 5.262062 5.710265 21 22 23 24 25 21 C 0.000000 22 C 5.498906 0.000000 23 C 3.160677 2.386670 0.000000 24 C 4.434666 1.411606 1.398374 0.000000 25 C 3.744553 3.514283 2.204601 2.117754 0.000000 26 C 4.520991 2.307474 2.219398 2.664610 4.355371 27 H 6.529210 5.652526 5.311688 5.962239 7.204710 28 H 6.654794 4.351903 4.466144 4.454453 5.428974 29 H 8.408291 7.797373 7.292849 7.630549 7.987568 30 H 3.210123 8.320619 5.945724 7.176163 6.025951 31 H 7.524596 2.040213 4.426755 3.319199 5.260223 32 H 7.034742 2.049815 4.003740 2.628956 4.087735 33 H 3.601633 6.638618 4.761642 6.080624 6.191574 34 H 2.866842 4.844883 3.024707 4.318941 4.709852 35 H 2.178219 5.571104 3.375842 4.215443 2.590673 36 H 3.317286 7.039215 4.872021 6.075145 5.380408 37 H 2.207045 7.194581 4.926856 6.307325 5.805207 38 H 1.091932 6.031891 3.804661 4.935321 4.056749 39 H 1.093815 4.932871 2.750969 4.084862 3.947909 40 H 4.092225 4.544950 3.231138 3.171645 1.080284 41 H 5.012319 3.265373 3.205756 3.748741 5.388199 26 27 28 29 30 26 C 0.000000 27 H 3.953600 0.000000 28 H 4.275754 3.715336 0.000000 29 H 7.291539 4.994420 3.537979 0.000000 30 H 7.270601 7.940005 8.122064 8.581035 0.000000 31 H 3.846504 6.655220 5.197209 8.727368 10.354053 32 H 4.352653 7.404049 5.317714 8.749069 9.753238 33 H 4.801189 4.191122 5.795410 6.482043 4.030252 34 H 3.095988 3.693834 4.683025 6.323826 4.603529 35 H 5.413541 7.503613 6.495303 8.164378 3.555155 36 H 5.894869 5.832398 5.916164 6.190017 2.439136 37 H 5.680858 6.468820 7.464142 8.463721 2.354182 38 H 5.229025 7.541748 7.637361 9.467213 3.476959 39 H 3.656436 5.838207 6.333902 8.333081 4.070693 40 H 5.416703 8.107756 6.174888 8.449119 5.946863 41 H 1.084573 3.397633 4.644436 7.420445 7.611478 31 32 33 34 35 31 H 0.000000 32 H 1.743396 0.000000 33 H 8.455621 8.520629 0.000000 34 H 6.695272 6.741591 1.801140 0.000000 35 H 7.534404 6.593370 5.012097 4.167045 0.000000 36 H 8.978287 8.560216 2.532653 3.054214 3.626768 37 H 9.186482 8.927928 2.514824 3.045034 3.902849 38 H 8.012189 7.431107 4.549556 3.900849 2.417535 39 H 6.912737 6.651180 3.336510 2.316158 3.044788 40 H 6.185356 4.853265 6.763171 5.450507 2.419092 41 H 4.492029 5.266878 4.658243 3.182165 6.191928 36 37 38 39 40 36 H 0.000000 37 H 2.739679 0.000000 38 H 4.195833 2.702088 0.000000 39 H 3.787928 2.473182 1.782691 0.000000 40 H 5.583033 6.119109 4.247555 4.538470 0.000000 41 H 6.182797 5.802533 5.742724 4.042967 6.433891 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.469779 -1.249691 0.768441 2 15 0 -3.545831 0.934329 -0.803889 3 8 0 -3.422845 -0.644420 -0.416811 4 8 0 -1.157990 -1.626546 -0.049609 5 8 0 -1.978887 0.042068 1.599462 6 8 0 -4.581864 0.843235 -2.023086 7 8 0 -2.105722 1.232128 -1.455330 8 8 0 2.935133 -4.119105 -0.620337 9 8 0 1.511498 -1.627954 -1.181707 10 8 0 -3.147208 -2.320519 1.517170 11 8 0 -3.970739 1.845072 0.271223 12 7 0 2.185826 4.619726 0.287010 13 7 0 2.940759 0.154799 -0.644285 14 7 0 3.322652 2.278026 -1.324957 15 7 0 1.243716 3.004723 1.665641 16 7 0 1.542171 0.632600 1.322827 17 6 0 0.006528 -2.083537 0.685169 18 6 0 2.839550 -1.284195 -0.769004 19 6 0 0.987108 -2.660105 -0.335341 20 6 0 2.230259 -3.294664 0.309333 21 6 0 3.100423 -2.066979 0.528133 22 6 0 1.991224 3.318528 0.591070 23 6 0 2.281765 0.973583 0.254895 24 6 0 2.547262 2.275574 -0.180746 25 6 0 3.517164 1.005912 -1.570758 26 6 0 1.066585 1.708033 1.960664 27 1 0 -2.703303 0.518969 2.031536 28 1 0 -1.785897 2.107450 -1.199380 29 1 0 -4.349275 0.162570 -2.670378 30 1 0 2.364367 -4.865964 -0.860676 31 1 0 1.743075 5.327284 0.847569 32 1 0 2.705400 4.875844 -0.534301 33 1 0 -0.304476 -2.858373 1.395379 34 1 0 0.444688 -1.230809 1.211270 35 1 0 3.546697 -1.584497 -1.548569 36 1 0 0.442310 -3.368281 -0.970342 37 1 0 2.001755 -3.847563 1.230626 38 1 0 4.154363 -2.311517 0.675540 39 1 0 2.739438 -1.492064 1.385801 40 1 0 4.083536 0.614068 -2.403041 41 1 0 0.447409 1.509622 2.828738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2177652 0.1461335 0.1049404 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 3028.3651039480 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73602044 A.U. after 16 cycles Convg = 0.6399D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012582571 RMS 0.002128742 Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.22D-01 RLast= 9.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00282 0.00393 0.00459 0.01161 0.01373 Eigenvalues --- 0.01829 0.01993 0.02106 0.02181 0.02220 Eigenvalues --- 0.02292 0.02349 0.02365 0.02386 0.02631 Eigenvalues --- 0.02859 0.02904 0.02927 0.03123 0.03650 Eigenvalues --- 0.04170 0.04885 0.05012 0.05226 0.05258 Eigenvalues --- 0.05382 0.05434 0.05473 0.05520 0.05529 Eigenvalues --- 0.05634 0.05714 0.05997 0.06211 0.06477 Eigenvalues --- 0.07302 0.07712 0.07970 0.09002 0.11371 Eigenvalues --- 0.11670 0.13723 0.13904 0.14036 0.14647 Eigenvalues --- 0.14822 0.15000 0.15733 0.15939 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16011 0.16019 Eigenvalues --- 0.16192 0.16313 0.17116 0.19543 0.20528 Eigenvalues --- 0.21296 0.21499 0.21884 0.22053 0.22909 Eigenvalues --- 0.23541 0.23703 0.24011 0.24870 0.24988 Eigenvalues --- 0.25004 0.25093 0.25277 0.25678 0.27126 Eigenvalues --- 0.27471 0.28891 0.29462 0.33895 0.34061 Eigenvalues --- 0.34261 0.34269 0.34373 0.34443 0.34545 Eigenvalues --- 0.38802 0.39101 0.39806 0.40660 0.41820 Eigenvalues --- 0.43188 0.44064 0.44653 0.49081 0.49715 Eigenvalues --- 0.50423 0.50904 0.51132 0.51920 0.53033 Eigenvalues --- 0.53551 0.55831 0.56684 0.60964 0.61100 Eigenvalues --- 0.62462 0.65130 0.77102 0.77285 0.81558 Eigenvalues --- 0.91743 0.93895 0.95374 0.98150 0.99842 Eigenvalues --- 0.99921 1.025251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.218 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.19770031 RMS(Int)= 0.00306823 Iteration 2 RMS(Cart)= 0.00679876 RMS(Int)= 0.00011979 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00011965 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09333 0.00326 0.00000 0.00193 0.00193 3.09527 R2 3.00699 0.00181 0.00000 0.00128 0.00128 3.00827 R3 3.04722 0.00111 0.00000 -0.00141 -0.00141 3.04581 R4 2.78129 0.00157 0.00000 0.00090 0.00090 2.78219 R5 3.08055 0.00101 0.00000 0.00032 0.00032 3.08087 R6 3.02834 -0.00040 0.00000 -0.00211 -0.00211 3.02624 R7 3.03945 0.00157 0.00000 -0.00063 -0.00063 3.03882 R8 2.78109 0.00301 0.00000 0.00243 0.00243 2.78352 R9 2.74163 0.00220 0.00000 0.00212 0.00212 2.74375 R10 1.83109 0.00558 0.00000 0.00596 0.00596 1.83705 R11 1.82864 0.00440 0.00000 0.00465 0.00465 1.83328 R12 1.82629 0.00527 0.00000 0.00597 0.00597 1.83226 R13 2.69962 -0.00187 0.00000 -0.00276 -0.00276 2.69686 R14 1.83346 0.00006 0.00000 -0.00008 -0.00008 1.83338 R15 2.70714 0.00154 0.00000 -0.00283 -0.00269 2.70444 R16 2.71007 0.00235 0.00000 0.00292 0.00282 2.71289 R17 2.55179 0.00175 0.00000 0.00329 0.00329 2.55508 R18 1.89999 0.00278 0.00000 0.00459 0.00459 1.90458 R19 1.89925 0.00275 0.00000 0.00452 0.00452 1.90377 R20 2.73619 0.00745 0.00000 0.01044 0.01044 2.74664 R21 2.61384 0.00525 0.00000 0.00753 0.00755 2.62139 R22 2.61506 0.00201 0.00000 0.00307 0.00309 2.61815 R23 2.61196 0.00031 0.00000 0.00238 0.00235 2.61431 R24 2.47585 -0.00233 0.00000 -0.00443 -0.00443 2.47142 R25 2.54373 -0.00048 0.00000 -0.00036 -0.00036 2.54337 R26 2.53521 -0.00137 0.00000 -0.00210 -0.00210 2.53311 R27 2.53797 -0.00149 0.00000 -0.00038 -0.00038 2.53759 R28 2.52798 -0.00028 0.00000 -0.00017 -0.00017 2.52781 R29 2.88789 -0.00130 0.00000 -0.00320 -0.00320 2.88469 R30 2.07138 0.00061 0.00000 0.00109 0.00109 2.07246 R31 2.06656 -0.00183 0.00000 -0.00249 -0.00249 2.06407 R32 2.90512 0.00293 0.00000 0.00104 0.00123 2.90635 R33 2.06833 0.00021 0.00000 0.00121 0.00121 2.06954 R34 2.90532 0.00132 0.00000 0.00754 0.00735 2.91267 R35 2.07142 0.00064 0.00000 0.00154 0.00154 2.07296 R36 2.87355 0.00337 0.00000 0.00753 0.00750 2.88105 R37 2.07586 0.00019 0.00000 0.00047 0.00047 2.07632 R38 2.06345 0.00006 0.00000 -0.00045 -0.00045 2.06300 R39 2.06701 -0.00100 0.00000 -0.00195 -0.00195 2.06506 R40 2.66755 -0.00009 0.00000 0.00014 0.00014 2.66769 R41 2.64254 0.00065 0.00000 0.00041 0.00039 2.64294 R42 2.04144 0.00178 0.00000 0.00443 0.00443 2.04587 R43 2.04955 0.00177 0.00000 0.00496 0.00496 2.05451 A1 1.76737 -0.00230 0.00000 -0.00762 -0.00762 1.75975 A2 1.82781 -0.00131 0.00000 -0.00621 -0.00621 1.82160 A3 1.94915 0.00137 0.00000 0.00270 0.00270 1.95185 A4 1.77593 0.00250 0.00000 0.00406 0.00403 1.77997 A5 2.05857 0.00021 0.00000 0.00310 0.00309 2.06166 A6 2.04968 -0.00081 0.00000 0.00180 0.00179 2.05147 A7 1.74607 0.00093 0.00000 0.00292 0.00292 1.74898 A8 1.78026 0.00029 0.00000 -0.00001 -0.00001 1.78025 A9 2.03493 -0.00125 0.00000 -0.00310 -0.00310 2.03183 A10 1.85588 -0.00102 0.00000 -0.00390 -0.00390 1.85198 A11 1.98701 0.00111 0.00000 0.00304 0.00304 1.99005 A12 2.02619 -0.00005 0.00000 0.00087 0.00087 2.02705 A13 2.18213 0.00445 0.00000 0.01913 0.01913 2.20125 A14 2.06683 0.00353 0.00000 0.01023 0.01023 2.07705 A15 1.97848 -0.00111 0.00000 -0.00303 -0.00303 1.97544 A16 1.97523 0.00011 0.00000 -0.00140 -0.00140 1.97383 A17 1.93557 0.00002 0.00000 -0.00371 -0.00371 1.93186 A18 1.89145 0.00001 0.00000 0.00125 0.00125 1.89269 A19 1.91949 0.00353 0.00000 0.00854 0.00799 1.92748 A20 2.08188 -0.00013 0.00000 -0.00084 -0.00084 2.08103 A21 2.09910 0.00006 0.00000 0.00029 0.00028 2.09938 A22 2.09893 0.00009 0.00000 0.00091 0.00090 2.09984 A23 2.22811 0.01258 0.00000 0.02307 0.02299 2.25110 A24 2.19283 -0.00949 0.00000 -0.01249 -0.01276 2.18007 A25 1.84377 -0.00284 0.00000 -0.00439 -0.00456 1.83921 A26 1.80994 -0.00013 0.00000 -0.00128 -0.00137 1.80857 A27 2.06485 -0.00115 0.00000 -0.00293 -0.00294 2.06190 A28 1.95067 0.00182 0.00000 0.00106 0.00103 1.95170 A29 1.87095 -0.00097 0.00000 -0.00239 -0.00239 1.86856 A30 1.89977 0.00072 0.00000 0.00117 0.00117 1.90094 A31 1.89614 -0.00017 0.00000 0.00074 0.00074 1.89688 A32 1.92627 -0.00129 0.00000 -0.00309 -0.00309 1.92318 A33 1.93731 0.00159 0.00000 0.00281 0.00281 1.94012 A34 1.93176 0.00010 0.00000 0.00071 0.00071 1.93247 A35 1.90508 0.00543 0.00000 0.03096 0.03091 1.93599 A36 1.85272 -0.00178 0.00000 0.00293 0.00250 1.85522 A37 1.90490 -0.00233 0.00000 -0.01849 -0.01832 1.88658 A38 2.00590 0.00185 0.00000 0.00713 0.00678 2.01268 A39 1.86384 -0.00473 0.00000 -0.02690 -0.02673 1.83711 A40 1.93010 0.00154 0.00000 0.00392 0.00396 1.93406 A41 1.93606 0.00381 0.00000 0.01712 0.01721 1.95327 A42 1.82230 -0.00266 0.00000 0.00783 0.00713 1.82943 A43 1.88055 0.00011 0.00000 -0.00742 -0.00722 1.87333 A44 1.97637 0.00104 0.00000 0.00755 0.00752 1.98388 A45 1.88776 -0.00253 0.00000 -0.01395 -0.01401 1.87375 A46 1.95858 0.00039 0.00000 -0.01045 -0.01034 1.94824 A47 1.94366 -0.00067 0.00000 -0.00298 -0.00290 1.94076 A48 1.85170 -0.00188 0.00000 -0.00021 -0.00002 1.85168 A49 1.93687 0.00010 0.00000 -0.00436 -0.00449 1.93239 A50 1.76177 0.00214 0.00000 0.01293 0.01239 1.77416 A51 1.97275 -0.00043 0.00000 -0.00099 -0.00081 1.97194 A52 1.98747 0.00078 0.00000 -0.00308 -0.00296 1.98451 A53 1.76459 -0.00034 0.00000 0.00394 0.00375 1.76834 A54 1.97330 -0.00013 0.00000 -0.00606 -0.00602 1.96728 A55 1.91555 0.00056 0.00000 0.00584 0.00579 1.92134 A56 1.97246 -0.00174 0.00000 -0.01464 -0.01454 1.95792 A57 1.92658 0.00188 0.00000 0.00908 0.00901 1.93559 A58 1.90752 -0.00012 0.00000 0.00254 0.00257 1.91009 A59 2.07650 -0.00047 0.00000 -0.00178 -0.00177 2.07472 A60 2.13184 -0.00005 0.00000 -0.00035 -0.00034 2.13149 A61 2.07485 0.00051 0.00000 0.00214 0.00212 2.07697 A62 2.25105 0.00269 0.00000 0.00228 0.00229 2.25334 A63 1.83193 -0.00019 0.00000 0.00001 -0.00000 1.83193 A64 2.20020 -0.00250 0.00000 -0.00230 -0.00233 2.19787 A65 2.30809 -0.00155 0.00000 -0.00134 -0.00129 2.30680 A66 1.94556 0.00064 0.00000 0.00126 0.00122 1.94679 A67 2.02951 0.00091 0.00000 0.00008 0.00008 2.02958 A68 1.99296 0.00255 0.00000 0.00532 0.00524 1.99820 A69 2.10725 -0.00163 0.00000 -0.00630 -0.00635 2.10090 A70 2.18287 -0.00093 0.00000 0.00126 0.00121 2.18408 A71 2.24622 0.00040 0.00000 0.00203 0.00202 2.24824 A72 2.01330 0.00021 0.00000 0.00009 0.00009 2.01340 A73 2.02363 -0.00061 0.00000 -0.00215 -0.00215 2.02148 D1 -1.64231 -0.00131 0.00000 -0.01215 -0.01216 -1.65448 D2 0.19886 0.00025 0.00000 -0.01204 -0.01202 0.18684 D3 2.43480 -0.00082 0.00000 -0.01246 -0.01246 2.42234 D4 3.03418 0.00007 0.00000 0.00617 0.00617 3.04035 D5 1.15222 0.00142 0.00000 0.01378 0.01379 1.16601 D6 -1.11722 0.00019 0.00000 0.00562 0.00561 -1.11161 D7 1.10953 0.00051 0.00000 -0.00337 -0.00336 1.10617 D8 2.94434 -0.00151 0.00000 -0.01199 -0.01200 2.93234 D9 -1.06388 0.00033 0.00000 -0.00309 -0.00308 -1.06697 D10 3.12183 0.00010 0.00000 0.00378 0.00378 3.12561 D11 1.21512 0.00083 0.00000 0.00706 0.00706 1.22218 D12 -1.01080 0.00148 0.00000 0.00796 0.00796 -1.00284 D13 -0.83267 -0.00022 0.00000 -0.00131 -0.00130 -0.83397 D14 1.01355 0.00015 0.00000 -0.00132 -0.00133 1.01222 D15 -3.01647 0.00009 0.00000 -0.00109 -0.00109 -3.01756 D16 -2.46964 0.00138 0.00000 0.00616 0.00616 -2.46348 D17 1.99207 0.00056 0.00000 0.00415 0.00415 1.99622 D18 -0.23812 -0.00003 0.00000 0.00272 0.00272 -0.23540 D19 2.92713 -0.00160 0.00000 -0.00885 -0.00885 2.91828 D20 0.84353 0.00010 0.00000 -0.00446 -0.00446 0.83907 D21 -1.26130 -0.00035 0.00000 -0.00646 -0.00646 -1.26776 D22 -1.13055 0.00091 0.00000 0.01526 0.01501 -1.11555 D23 -3.03236 -0.00032 0.00000 0.00167 0.00191 -3.03045 D24 1.08355 -0.00010 0.00000 0.00826 0.00827 1.09183 D25 -2.27962 -0.00476 0.00000 -0.06903 -0.06928 -2.34890 D26 -0.10822 -0.00042 0.00000 -0.04034 -0.04033 -0.14855 D27 1.97243 -0.00082 0.00000 -0.04380 -0.04385 1.92858 D28 1.78884 0.00299 0.00000 0.08398 0.08412 1.87296 D29 -0.34574 0.00129 0.00000 0.06075 0.06071 -0.28503 D30 -2.43111 0.00215 0.00000 0.07231 0.07243 -2.35868 D31 -0.03799 0.00001 0.00000 -0.00085 -0.00085 -0.03884 D32 3.10459 0.00006 0.00000 -0.00056 -0.00055 3.10404 D33 -3.09294 -0.00023 0.00000 -0.00552 -0.00553 -3.09847 D34 0.04965 -0.00018 0.00000 -0.00524 -0.00523 0.04442 D35 1.13922 0.00359 0.00000 0.06073 0.06096 1.20018 D36 -0.93932 0.00071 0.00000 0.02984 0.02977 -0.90956 D37 -3.08683 0.00107 0.00000 0.04027 0.04019 -3.04664 D38 -1.76702 0.00247 0.00000 0.02237 0.02255 -1.74447 D39 2.43763 -0.00041 0.00000 -0.00852 -0.00864 2.42898 D40 0.29012 -0.00005 0.00000 0.00192 0.00178 0.29190 D41 0.16924 0.00146 0.00000 -0.00253 -0.00284 0.16640 D42 -2.97352 0.00093 0.00000 -0.01105 -0.01146 -2.98498 D43 3.11274 0.00119 0.00000 0.02803 0.02805 3.14079 D44 -0.03002 0.00066 0.00000 0.01951 0.01943 -0.01059 D45 2.98266 0.00211 0.00000 0.00628 0.00581 2.98848 D46 -0.17381 0.00204 0.00000 0.02582 0.02546 -0.14834 D47 0.03397 -0.00085 0.00000 -0.02868 -0.02865 0.00531 D48 -3.12250 -0.00092 0.00000 -0.00914 -0.00901 -3.13151 D49 -3.13361 -0.00039 0.00000 -0.01115 -0.01114 3.13843 D50 0.00073 -0.00027 0.00000 -0.01050 -0.01044 -0.00971 D51 -0.02150 0.00064 0.00000 0.02407 0.02407 0.00257 D52 3.13572 0.00072 0.00000 0.00362 0.00341 3.13913 D53 -3.13382 0.00026 0.00000 0.00618 0.00621 -3.12760 D54 0.00682 0.00021 0.00000 0.00590 0.00592 0.01274 D55 0.00204 -0.00010 0.00000 -0.00546 -0.00547 -0.00343 D56 -3.12988 -0.00030 0.00000 -0.00214 -0.00216 -3.13204 D57 3.13626 0.00010 0.00000 0.00393 0.00389 3.14015 D58 -0.00393 0.00073 0.00000 0.01411 0.01417 0.01024 D59 -0.00363 -0.00035 0.00000 -0.00423 -0.00427 -0.00789 D60 3.12824 -0.00014 0.00000 -0.00756 -0.00758 3.12066 D61 1.18263 0.00042 0.00000 -0.02193 -0.02183 1.16080 D62 -3.05833 0.00031 0.00000 0.00447 0.00435 -3.05398 D63 -0.87622 -0.00036 0.00000 -0.01428 -0.01427 -0.89049 D64 -3.03405 -0.00000 0.00000 -0.02364 -0.02354 -3.05759 D65 -0.99183 -0.00012 0.00000 0.00276 0.00264 -0.98918 D66 1.19028 -0.00079 0.00000 -0.01599 -0.01597 1.17431 D67 -0.88563 0.00032 0.00000 -0.02295 -0.02285 -0.90848 D68 1.15659 0.00021 0.00000 0.00345 0.00333 1.15992 D69 -2.94449 -0.00046 0.00000 -0.01530 -0.01529 -2.95978 D70 0.51719 -0.00090 0.00000 0.00234 0.00221 0.51940 D71 2.63083 -0.00325 0.00000 -0.01561 -0.01566 2.61517 D72 -1.51772 -0.00308 0.00000 -0.01226 -0.01231 -1.53003 D73 2.62469 0.00582 0.00000 0.04787 0.04779 2.67248 D74 -1.54486 0.00347 0.00000 0.02992 0.02992 -1.51494 D75 0.58978 0.00364 0.00000 0.03327 0.03327 0.62304 D76 -1.54685 0.00211 0.00000 0.02061 0.02052 -1.52633 D77 0.56679 -0.00024 0.00000 0.00266 0.00265 0.56944 D78 2.70143 -0.00008 0.00000 0.00601 0.00600 2.70742 D79 -1.30172 -0.00025 0.00000 -0.06228 -0.06216 -1.36388 D80 0.65758 -0.00156 0.00000 -0.05712 -0.05702 0.60056 D81 2.78710 0.00049 0.00000 -0.05325 -0.05321 2.73389 D82 2.87353 -0.00375 0.00000 -0.09249 -0.09246 2.78107 D83 -1.45035 -0.00505 0.00000 -0.08733 -0.08733 -1.53768 D84 0.67916 -0.00301 0.00000 -0.08346 -0.08351 0.59566 D85 0.73016 -0.00148 0.00000 -0.07162 -0.07164 0.65853 D86 2.68947 -0.00279 0.00000 -0.06647 -0.06651 2.62296 D87 -1.46420 -0.00074 0.00000 -0.06259 -0.06269 -1.52689 D88 1.32994 -0.00037 0.00000 0.03424 0.03428 1.36421 D89 -0.78429 0.00084 0.00000 0.04615 0.04611 -0.73818 D90 -2.92646 0.00084 0.00000 0.04655 0.04653 -2.87993 D91 -0.69862 0.00014 0.00000 0.03220 0.03227 -0.66636 D92 -2.81285 0.00135 0.00000 0.04411 0.04410 -2.76875 D93 1.32816 0.00136 0.00000 0.04451 0.04452 1.37268 D94 -2.81781 -0.00109 0.00000 0.02669 0.02681 -2.79100 D95 1.35115 0.00012 0.00000 0.03860 0.03864 1.38979 D96 -0.79102 0.00013 0.00000 0.03900 0.03906 -0.75196 D97 -0.02146 0.00018 0.00000 0.00301 0.00306 -0.01840 D98 3.12765 0.00005 0.00000 0.00233 0.00233 3.12998 D99 3.12112 0.00023 0.00000 0.00330 0.00336 3.12449 D100 -0.01295 0.00010 0.00000 0.00262 0.00263 -0.01032 D101 0.01914 -0.00023 0.00000 -0.00613 -0.00616 0.01298 D102 -3.12843 -0.00014 0.00000 -0.00560 -0.00559 -3.13402 D103 -3.12358 -0.00074 0.00000 -0.01432 -0.01442 -3.13799 D104 0.01204 -0.00064 0.00000 -0.01379 -0.01384 -0.00181 Item Value Threshold Converged? Maximum Force 0.012583 0.002500 NO RMS Force 0.002129 0.001667 NO Maximum Displacement 0.650071 0.010000 NO RMS Displacement 0.198927 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913636 0.000000 3 O 1.637945 1.630325 0.000000 4 O 1.591907 3.594712 2.489290 0.000000 5 O 1.611771 3.020870 2.567307 2.489485 0.000000 6 O 4.086243 1.601415 2.479515 4.661544 4.543959 7 O 3.374809 1.608073 2.516764 3.350674 3.300461 8 O 6.253369 8.227138 7.212475 4.809834 6.835250 9 O 4.458038 5.691710 5.071921 2.901425 4.801608 10 O 1.472270 4.026284 2.577620 2.628946 2.638139 11 O 3.490466 1.472974 2.638989 4.496378 3.019519 12 N 8.051474 7.522295 8.268636 7.479727 6.968535 13 N 5.963527 6.727646 6.573018 4.658011 5.674537 14 N 7.397216 7.348346 7.671762 6.292053 6.855286 15 N 6.359837 6.435982 6.909940 5.961460 5.111862 16 N 4.966877 5.955737 5.864662 4.194176 4.115599 17 C 2.623707 4.916511 3.878689 1.451928 3.072716 18 C 5.598656 6.828370 6.337873 4.121489 5.656379 19 C 3.894685 5.812502 4.835114 2.395589 4.473484 20 C 5.160405 7.267137 6.282479 3.799284 5.563278 21 C 5.730505 7.500608 6.803184 4.383066 5.743807 22 C 6.926094 6.772621 7.312071 6.292404 5.878479 23 C 5.646069 6.280639 6.303687 4.625061 4.998841 24 C 6.616252 6.705122 7.034179 5.692381 5.852075 25 C 7.009584 7.319904 7.381907 5.714065 6.710119 26 C 5.405037 6.027645 6.203472 4.973120 4.211048 27 H 2.185532 2.992660 2.794687 3.369226 0.972124 28 H 3.975284 2.151188 3.295601 3.990960 3.506577 29 H 4.169824 2.173556 2.569718 4.494089 4.891684 30 H 6.184562 8.250762 7.103313 4.805507 6.973054 31 H 8.413880 7.764437 8.612530 8.011845 7.200406 32 H 8.609078 7.958535 8.728202 7.920076 7.649242 33 H 2.781668 5.477920 4.237152 2.084043 3.382128 34 H 2.961977 5.003289 4.243774 2.077776 2.799204 35 H 6.480209 7.590325 7.103002 4.938923 6.663169 36 H 3.983726 5.863545 4.733247 2.528211 4.910939 37 H 5.193696 7.610171 6.505515 4.064550 5.582763 38 H 6.806373 8.578627 7.891178 5.461308 6.795665 39 H 5.425669 7.236579 6.612690 4.282404 5.175435 40 H 7.622722 7.931267 7.925098 6.223210 7.504531 41 H 5.236483 6.064481 6.169959 5.079819 3.883362 6 7 8 9 10 6 O 0.000000 7 O 2.565079 0.000000 8 O 9.087347 7.443297 0.000000 9 O 6.610481 4.645013 2.969180 0.000000 10 O 4.960118 4.766592 6.650877 5.437468 0.000000 11 O 2.579665 2.615868 9.197157 6.682516 4.432425 12 N 8.657656 6.237915 8.871854 6.533472 9.400946 13 N 7.817030 5.398862 4.304687 2.376218 7.114009 14 N 8.324962 5.827902 6.464279 4.340964 8.723896 15 N 7.838657 5.420471 7.760217 5.557088 7.571223 16 N 7.377682 4.966697 5.419977 3.497053 6.059912 17 C 6.085861 4.511210 3.786307 2.454989 3.282795 18 C 7.844938 5.664056 2.871155 1.431130 6.561049 19 C 6.779156 5.121000 2.450110 1.435599 4.547697 20 C 8.301062 6.548044 1.427119 2.359759 5.614435 21 C 8.650838 6.555510 2.359509 2.376713 6.435121 22 C 8.022261 5.510964 7.657662 5.364974 8.235497 23 C 7.539785 5.020970 5.273058 3.155147 6.851901 24 C 7.875168 5.312229 6.468665 4.230562 7.924039 25 C 8.260293 5.834377 5.250456 3.347550 8.249912 26 C 7.516622 5.136389 6.746051 4.729740 6.515185 27 H 4.485190 3.615695 7.794027 5.755677 2.921164 28 H 3.174535 0.969590 7.913248 5.034261 5.390420 29 H 0.970132 2.760012 8.642681 6.265622 5.013679 30 H 9.005824 7.604065 0.970183 3.408186 6.421461 31 H 8.922707 6.609374 9.699073 7.339627 9.735722 32 H 8.970163 6.568096 9.036936 6.708980 9.996356 33 H 6.617979 5.337076 3.976146 3.394565 2.913202 34 H 6.348400 4.479846 4.246584 2.679131 3.781700 35 H 8.465843 6.362088 2.792346 2.054501 7.413591 36 H 6.612132 5.301455 2.592993 2.050042 4.472987 37 H 8.708517 7.079904 2.086463 3.315244 5.394809 38 H 9.715606 7.588722 2.508231 3.296650 7.453915 39 H 8.526578 6.365401 3.311041 2.860726 6.141003 40 H 8.728752 6.430591 5.159057 3.600611 8.821839 41 H 7.627646 5.441904 7.175236 5.335503 6.192614 11 12 13 14 15 11 O 0.000000 12 N 7.514952 0.000000 13 N 7.424915 4.627747 0.000000 14 N 7.903898 3.061837 2.265399 0.000000 15 N 6.298540 2.323140 4.048514 3.715953 0.000000 16 N 6.209350 4.168714 2.465243 3.591239 2.415370 17 C 5.640434 7.379461 4.078106 6.034917 5.710015 18 C 7.678659 6.049673 1.453457 3.640766 5.212489 19 C 6.748944 7.556571 3.496624 5.619522 6.219210 20 C 8.096798 7.990854 3.675641 5.937983 6.628161 21 C 8.213797 6.782743 2.527806 4.742550 5.557767 22 C 6.848025 1.352088 3.530410 2.555171 1.345894 23 C 6.726364 3.649377 1.387182 2.300184 2.684719 24 C 7.070279 2.418884 2.209542 1.383435 2.376258 25 C 8.050978 4.273630 1.385466 1.307817 4.432024 26 C 5.979627 3.538328 3.570143 4.026396 1.340464 27 H 2.554003 7.341121 6.536476 7.554567 5.488304 28 H 2.645066 5.490015 5.360930 5.484788 4.782299 29 H 3.413740 8.927101 7.656181 8.259553 8.170331 30 H 9.279229 9.632748 5.092459 7.245353 8.463456 31 H 7.568869 1.007858 5.521647 4.066097 2.512378 32 H 8.078151 1.007433 4.732721 2.784224 3.239575 33 H 6.105558 8.314869 5.030030 7.056102 6.500341 34 H 5.514467 6.523478 3.617637 5.465063 4.718928 35 H 8.540805 6.590547 2.037085 3.841605 6.058201 36 H 6.945902 8.433718 4.363979 6.389884 7.182149 37 H 8.325376 8.601461 4.539870 6.797597 7.017240 38 H 9.282361 7.206604 3.042161 5.062380 6.137857 39 H 7.770204 6.295856 2.648517 4.725608 4.804516 40 H 8.790516 5.185471 2.146718 2.124215 5.510676 41 H 5.818214 4.377956 4.490893 5.112670 2.056012 16 17 18 19 20 16 N 0.000000 17 C 3.562977 0.000000 18 C 3.154856 3.348075 0.000000 19 C 3.941545 1.526512 2.354534 0.000000 20 C 4.228238 2.568063 2.368562 1.541318 0.000000 21 C 3.252713 3.179250 1.537976 2.376806 1.524584 22 C 2.817357 6.084554 4.893078 6.295581 6.705621 23 C 1.342836 4.113112 2.563850 4.044511 4.341781 24 C 2.441977 5.391172 3.634191 5.303807 5.661570 25 C 3.524582 5.332576 2.517310 4.654508 4.875545 26 C 1.337661 4.547041 4.454597 5.162741 5.517548 27 H 4.839495 4.018968 6.600181 5.436918 6.514670 28 H 4.745236 4.979837 5.862999 5.625112 6.955441 29 H 7.495594 5.933585 7.561520 6.444009 7.984228 30 H 6.102424 3.914376 3.640732 2.645645 1.963156 31 H 4.723086 7.956577 6.914842 8.281557 8.740864 32 H 4.776866 7.850634 6.177652 7.858439 8.288614 33 H 4.347516 1.096701 4.189451 2.165315 2.797350 34 H 2.577994 1.092259 3.216896 2.174173 2.886347 35 H 4.161565 4.245807 1.095153 3.006407 2.846616 36 H 4.977066 2.129023 3.162765 1.096963 2.196641 37 H 4.608837 2.703559 3.358663 2.214823 1.098744 38 H 3.984349 4.230424 2.203169 3.346139 2.184685 39 H 2.476698 3.024173 2.171142 2.769154 2.169624 40 H 4.513090 5.857053 2.781041 4.935505 5.081391 41 H 2.058709 4.639450 5.181499 5.511781 5.847845 21 22 23 24 25 21 C 0.000000 22 C 5.528611 0.000000 23 C 3.187018 2.386963 0.000000 24 C 4.457723 1.411679 1.398581 0.000000 25 C 3.747991 3.512137 2.205259 2.115792 0.000000 26 C 4.560131 2.304329 2.219933 2.663053 4.355231 27 H 6.682154 6.349101 5.760769 6.498728 7.519564 28 H 6.763500 4.876812 4.789718 4.881722 5.702431 29 H 8.423431 8.250020 7.552799 7.938627 8.070796 30 H 3.213055 8.407186 6.026905 7.238862 6.032110 31 H 7.558497 2.043274 4.430098 3.322389 5.260387 32 H 7.059847 2.053520 4.006690 2.631459 4.084973 33 H 3.690907 6.998918 5.046982 6.367086 6.329078 34 H 2.978694 5.202988 3.349468 4.640729 4.922046 35 H 2.182132 5.556769 3.373709 4.196619 2.555737 36 H 3.315508 7.214815 5.013188 6.195490 5.376087 37 H 2.208720 7.277088 4.991776 6.366388 5.813965 38 H 1.091693 6.022680 3.797736 4.924498 4.039865 39 H 1.092784 4.989820 2.793993 4.135577 3.977167 40 H 4.082406 4.545730 3.233150 3.172576 1.082626 41 H 5.053285 3.265461 3.207689 3.749852 5.390382 26 27 28 29 30 26 C 0.000000 27 H 4.710286 0.000000 28 H 4.694567 3.722689 0.000000 29 H 7.794706 4.996084 3.535426 0.000000 30 H 7.410240 7.910228 8.172172 8.504577 0.000000 31 H 3.845186 7.451444 5.780576 9.289294 10.445743 32 H 4.353270 8.068394 5.855891 9.167221 9.808732 33 H 5.257683 4.224628 5.842309 6.478470 3.940520 34 H 3.503129 3.734996 4.741159 6.330623 4.580612 35 H 5.424976 7.610510 6.594484 8.088335 3.570040 36 H 6.162193 5.833548 5.953005 6.149431 2.403205 37 H 5.800401 6.482108 7.491427 8.446935 2.353176 38 H 5.225870 7.721345 7.761768 9.467897 3.452427 39 H 3.703322 6.062992 6.472657 8.420351 4.075105 40 H 5.418679 8.346287 6.395521 8.431681 5.911124 41 H 1.087200 4.247898 5.024339 7.988244 7.774418 31 32 33 34 35 31 H 0.000000 32 H 1.748029 0.000000 33 H 8.844964 8.836528 0.000000 34 H 7.053460 7.072428 1.800974 0.000000 35 H 7.518512 6.564769 5.032993 4.257147 0.000000 36 H 9.169588 8.683358 2.511267 3.047200 3.555621 37 H 9.279090 8.993216 2.507694 3.007165 3.904671 38 H 8.005649 7.419816 4.634441 4.023409 2.417026 39 H 6.976629 6.711725 3.500367 2.484090 3.050994 40 H 6.188481 4.852926 6.828403 5.609992 2.368709 41 H 4.492929 5.270672 5.167107 3.567526 6.211646 36 37 38 39 40 36 H 0.000000 37 H 2.758868 0.000000 38 H 4.166388 2.706448 0.000000 39 H 3.830957 2.470943 1.783278 0.000000 40 H 5.504981 6.098629 4.225518 4.556044 0.000000 41 H 6.492819 5.939567 5.742167 4.081229 6.438021 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.775206 0.955070 0.779074 2 15 0 3.565121 -1.386399 -0.764568 3 8 0 3.607360 0.205728 -0.416278 4 8 0 1.489743 1.452061 -0.017640 5 8 0 2.174729 -0.250250 1.664759 6 8 0 4.559546 -1.428995 -2.019094 7 8 0 2.082897 -1.558325 -1.364027 8 8 0 -2.192867 4.488016 -0.614184 9 8 0 -1.168716 1.751251 -1.140738 10 8 0 3.596698 1.963243 1.469232 11 8 0 3.935051 -2.305635 0.325299 12 7 0 -3.315324 -4.276723 0.179056 13 7 0 -2.959400 0.252978 -0.699104 14 7 0 -3.741582 -1.729899 -1.466190 15 7 0 -2.183013 -2.922443 1.689282 16 7 0 -1.921591 -0.539759 1.391815 17 6 0 0.403167 2.074637 0.717104 18 6 0 -2.553267 1.645280 -0.794438 19 6 0 -0.517780 2.725763 -0.311551 20 6 0 -1.666319 3.540961 0.314526 21 6 0 -2.742383 2.474769 0.486793 22 6 0 -2.868823 -3.052154 0.538513 23 6 0 -2.596195 -0.699452 0.241765 24 6 0 -3.100210 -1.906517 -0.253202 25 6 0 -3.635214 -0.445202 -1.686696 26 6 0 -1.761409 -1.699151 2.039495 27 1 0 2.861322 -0.796267 2.083663 28 1 0 1.688382 -2.393080 -1.067974 29 1 0 4.368724 -0.744260 -2.679307 30 1 0 -1.496445 5.129099 -0.826939 31 1 0 -3.097315 -5.070421 0.760687 32 1 0 -3.798507 -4.404762 -0.695621 33 1 0 0.818363 2.835672 1.388811 34 1 0 -0.122430 1.303496 1.284658 35 1 0 -3.142715 2.061696 -1.618154 36 1 0 0.108178 3.345448 -0.965382 37 1 0 -1.379751 4.035015 1.253157 38 1 0 -3.741823 2.906857 0.565601 39 1 0 -2.542534 1.857700 1.366261 40 1 0 -4.022429 0.072085 -2.555349 41 1 0 -1.204485 -1.647765 2.971804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2140137 0.1330715 0.0977834 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2976.6405823293 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73778269 A.U. after 16 cycles Convg = 0.5837D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002745438 RMS 0.000871897 Step number 12 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.93D-01 RLast= 3.33D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00282 0.00360 0.00467 0.01160 0.01365 Eigenvalues --- 0.01813 0.01942 0.02102 0.02181 0.02219 Eigenvalues --- 0.02291 0.02325 0.02364 0.02382 0.02628 Eigenvalues --- 0.02887 0.02923 0.03003 0.03069 0.03596 Eigenvalues --- 0.04218 0.04827 0.05047 0.05196 0.05259 Eigenvalues --- 0.05365 0.05438 0.05451 0.05521 0.05527 Eigenvalues --- 0.05626 0.05732 0.06055 0.06425 0.06653 Eigenvalues --- 0.07216 0.07646 0.08059 0.09425 0.11528 Eigenvalues --- 0.11670 0.13683 0.13879 0.13980 0.14648 Eigenvalues --- 0.14848 0.14968 0.15851 0.15992 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16018 0.16132 Eigenvalues --- 0.16188 0.16435 0.17177 0.19826 0.21178 Eigenvalues --- 0.21266 0.21500 0.21822 0.22036 0.22922 Eigenvalues --- 0.23557 0.23770 0.24025 0.24742 0.24983 Eigenvalues --- 0.25004 0.25054 0.25339 0.25720 0.27375 Eigenvalues --- 0.27584 0.28823 0.31299 0.33895 0.34052 Eigenvalues --- 0.34265 0.34271 0.34409 0.34539 0.34554 Eigenvalues --- 0.38870 0.39266 0.39819 0.41664 0.43147 Eigenvalues --- 0.43225 0.44065 0.44677 0.49025 0.49761 Eigenvalues --- 0.50714 0.50941 0.51130 0.52031 0.53096 Eigenvalues --- 0.53556 0.55905 0.56615 0.61099 0.61136 Eigenvalues --- 0.62377 0.65092 0.77089 0.77282 0.80551 Eigenvalues --- 0.91750 0.93848 0.95357 0.98169 0.99732 Eigenvalues --- 0.99917 1.022431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.279 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.91015 0.08985 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.09583166 RMS(Int)= 0.00250090 Iteration 2 RMS(Cart)= 0.00623509 RMS(Int)= 0.00024688 Iteration 3 RMS(Cart)= 0.00001162 RMS(Int)= 0.00024682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024682 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09527 0.00156 -0.00017 -0.00251 -0.00269 3.09258 R2 3.00827 0.00160 -0.00011 -0.00150 -0.00161 3.00666 R3 3.04581 0.00085 0.00013 -0.00424 -0.00412 3.04169 R4 2.78219 0.00063 -0.00008 0.00028 0.00020 2.78238 R5 3.08087 -0.00024 -0.00003 -0.00458 -0.00461 3.07626 R6 3.02624 0.00019 0.00019 -0.00480 -0.00461 3.02162 R7 3.03882 0.00219 0.00006 -0.00290 -0.00284 3.03598 R8 2.78352 0.00146 -0.00022 0.00159 0.00137 2.78489 R9 2.74375 -0.00023 -0.00019 -0.00309 -0.00328 2.74047 R10 1.83705 0.00257 -0.00054 0.00272 0.00219 1.83924 R11 1.83328 0.00202 -0.00042 0.00163 0.00121 1.83450 R12 1.83226 0.00222 -0.00054 0.00209 0.00156 1.83382 R13 2.69686 -0.00085 0.00025 -0.00276 -0.00251 2.69436 R14 1.83338 0.00004 0.00001 -0.00001 -0.00001 1.83338 R15 2.70444 -0.00261 0.00024 -0.00713 -0.00636 2.69809 R16 2.71289 -0.00200 -0.00025 -0.00458 -0.00473 2.70816 R17 2.55508 0.00029 -0.00030 0.00104 0.00075 2.55582 R18 1.90458 0.00043 -0.00041 0.00086 0.00044 1.90502 R19 1.90377 0.00047 -0.00041 0.00087 0.00046 1.90423 R20 2.74664 -0.00251 -0.00094 -0.00298 -0.00392 2.74272 R21 2.62139 -0.00097 -0.00068 -0.00035 -0.00102 2.62037 R22 2.61815 0.00049 -0.00028 0.00137 0.00109 2.61924 R23 2.61431 0.00152 -0.00021 0.00257 0.00236 2.61668 R24 2.47142 0.00020 0.00040 -0.00092 -0.00052 2.47090 R25 2.54337 0.00029 0.00003 0.00018 0.00021 2.54358 R26 2.53311 0.00072 0.00019 0.00083 0.00102 2.53413 R27 2.53759 -0.00072 0.00003 -0.00142 -0.00139 2.53620 R28 2.52781 -0.00037 0.00002 -0.00090 -0.00088 2.52694 R29 2.88469 -0.00092 0.00029 -0.00092 -0.00064 2.88405 R30 2.07246 -0.00028 -0.00010 -0.00017 -0.00027 2.07220 R31 2.06407 0.00103 0.00022 0.00148 0.00170 2.06577 R32 2.90635 -0.00118 -0.00011 -0.00363 -0.00349 2.90286 R33 2.06954 0.00028 -0.00011 0.00101 0.00090 2.07044 R34 2.91267 0.00077 -0.00066 0.00737 0.00625 2.91892 R35 2.07296 0.00041 -0.00014 0.00129 0.00115 2.07411 R36 2.88105 -0.00052 -0.00067 0.00357 0.00253 2.88357 R37 2.07632 0.00011 -0.00004 0.00015 0.00011 2.07644 R38 2.06300 0.00023 0.00004 0.00068 0.00072 2.06372 R39 2.06506 -0.00003 0.00018 -0.00061 -0.00043 2.06463 R40 2.66769 -0.00060 -0.00001 -0.00113 -0.00115 2.66654 R41 2.64294 -0.00074 -0.00004 -0.00154 -0.00158 2.64135 R42 2.04587 0.00026 -0.00040 0.00092 0.00052 2.04639 R43 2.05451 0.00041 -0.00045 0.00115 0.00070 2.05521 A1 1.75975 -0.00078 0.00068 -0.00310 -0.00241 1.75734 A2 1.82160 0.00002 0.00056 -0.00162 -0.00106 1.82054 A3 1.95185 0.00092 -0.00024 0.00492 0.00467 1.95653 A4 1.77997 0.00048 -0.00036 0.00262 0.00226 1.78223 A5 2.06166 -0.00023 -0.00028 -0.00066 -0.00094 2.06073 A6 2.05147 -0.00047 -0.00016 -0.00257 -0.00272 2.04874 A7 1.74898 0.00040 -0.00026 0.00418 0.00392 1.75290 A8 1.78025 0.00050 0.00000 0.00197 0.00197 1.78222 A9 2.03183 -0.00104 0.00028 -0.00619 -0.00591 2.02591 A10 1.85198 -0.00042 0.00035 -0.00237 -0.00203 1.84996 A11 1.99005 0.00098 -0.00027 0.00452 0.00425 1.99430 A12 2.02705 -0.00036 -0.00008 -0.00153 -0.00161 2.02544 A13 2.20125 0.00124 -0.00172 0.01077 0.00905 2.21030 A14 2.07705 0.00068 -0.00092 0.00783 0.00691 2.08397 A15 1.97544 -0.00083 0.00027 -0.00376 -0.00349 1.97195 A16 1.97383 0.00022 0.00013 0.00289 0.00302 1.97685 A17 1.93186 0.00047 0.00033 0.00095 0.00128 1.93314 A18 1.89269 -0.00013 -0.00011 -0.00046 -0.00057 1.89212 A19 1.92748 -0.00143 -0.00072 0.00968 0.00793 1.93541 A20 2.08103 -0.00009 0.00008 -0.00047 -0.00040 2.08063 A21 2.09938 0.00007 -0.00003 0.00035 0.00032 2.09970 A22 2.09984 0.00004 -0.00008 0.00058 0.00049 2.10033 A23 2.25110 -0.00275 -0.00207 -0.00437 -0.00647 2.24463 A24 2.18007 0.00167 0.00115 0.00521 0.00636 2.18643 A25 1.83921 0.00104 0.00041 0.00191 0.00229 1.84150 A26 1.80857 -0.00001 0.00012 0.00063 0.00073 1.80929 A27 2.06190 0.00019 0.00026 0.00058 0.00086 2.06276 A28 1.95170 -0.00100 -0.00009 -0.00396 -0.00403 1.94767 A29 1.86856 0.00052 0.00021 0.00737 0.00757 1.87614 A30 1.90094 0.00028 -0.00010 0.00048 0.00037 1.90130 A31 1.89688 -0.00058 -0.00007 -0.00504 -0.00512 1.89176 A32 1.92318 -0.00059 0.00028 -0.00173 -0.00146 1.92172 A33 1.94012 0.00057 -0.00025 0.00278 0.00253 1.94265 A34 1.93247 -0.00018 -0.00006 -0.00358 -0.00364 1.92883 A35 1.93599 -0.00212 -0.00278 -0.01601 -0.01857 1.91742 A36 1.85522 0.00162 -0.00022 0.01038 0.00949 1.86472 A37 1.88658 0.00043 0.00165 0.00660 0.00821 1.89479 A38 2.01268 -0.00211 -0.00061 -0.01958 -0.02006 1.99262 A39 1.83711 0.00216 0.00240 0.01300 0.01546 1.85256 A40 1.93406 0.00009 -0.00036 0.00669 0.00636 1.94042 A41 1.95327 -0.00189 -0.00155 -0.00776 -0.00887 1.94440 A42 1.82943 0.00169 -0.00064 0.01720 0.01560 1.84504 A43 1.87333 -0.00002 0.00065 -0.00458 -0.00364 1.86969 A44 1.98388 -0.00076 -0.00068 -0.00326 -0.00358 1.98030 A45 1.87375 0.00164 0.00126 0.00687 0.00785 1.88161 A46 1.94824 -0.00072 0.00093 -0.00907 -0.00788 1.94036 A47 1.94076 0.00011 0.00026 0.00383 0.00433 1.94509 A48 1.85168 0.00144 0.00000 0.00747 0.00787 1.85955 A49 1.93239 -0.00039 0.00040 -0.00145 -0.00137 1.93101 A50 1.77416 -0.00158 -0.00111 0.01950 0.01658 1.79075 A51 1.97194 0.00076 0.00007 -0.00989 -0.00918 1.96276 A52 1.98451 -0.00036 0.00027 -0.01711 -0.01624 1.96828 A53 1.76834 -0.00024 -0.00034 0.02165 0.01998 1.78831 A54 1.96728 0.00037 0.00054 -0.00604 -0.00505 1.96223 A55 1.92134 -0.00033 -0.00052 -0.00491 -0.00513 1.91621 A56 1.95792 0.00030 0.00131 -0.00540 -0.00358 1.95434 A57 1.93559 -0.00022 -0.00081 -0.00320 -0.00375 1.93184 A58 1.91009 0.00008 -0.00023 -0.00108 -0.00160 1.90849 A59 2.07472 0.00029 0.00016 0.00045 0.00061 2.07534 A60 2.13149 0.00011 0.00003 0.00019 0.00022 2.13171 A61 2.07697 -0.00040 -0.00019 -0.00064 -0.00083 2.07614 A62 2.25334 -0.00144 -0.00021 -0.00441 -0.00461 2.24873 A63 1.83193 -0.00010 0.00000 -0.00087 -0.00088 1.83105 A64 2.19787 0.00155 0.00021 0.00524 0.00545 2.20332 A65 2.30680 0.00034 0.00012 0.00187 0.00199 2.30879 A66 1.94679 0.00001 -0.00011 0.00026 0.00014 1.94693 A67 2.02958 -0.00035 -0.00001 -0.00212 -0.00213 2.02746 A68 1.99820 -0.00094 -0.00047 -0.00195 -0.00245 1.99575 A69 2.10090 0.00045 0.00057 -0.00024 0.00032 2.10122 A70 2.18408 0.00049 -0.00011 0.00224 0.00212 2.18620 A71 2.24824 0.00001 -0.00018 0.00089 0.00067 2.24891 A72 2.01340 0.00012 -0.00001 0.00033 0.00026 2.01365 A73 2.02148 -0.00012 0.00019 -0.00102 -0.00089 2.02059 D1 -1.65448 -0.00046 0.00109 0.00592 0.00701 -1.64747 D2 0.18684 -0.00019 0.00108 0.00729 0.00837 0.19520 D3 2.42234 -0.00018 0.00112 0.00607 0.00719 2.42953 D4 3.04035 0.00033 -0.00055 0.00694 0.00638 3.04673 D5 1.16601 0.00040 -0.00124 0.00882 0.00759 1.17359 D6 -1.11161 0.00077 -0.00050 0.01046 0.00996 -1.10165 D7 1.10617 0.00040 0.00030 -0.00334 -0.00303 1.10314 D8 2.93234 -0.00027 0.00108 -0.00628 -0.00520 2.92714 D9 -1.06697 -0.00050 0.00028 -0.00676 -0.00648 -1.07345 D10 3.12561 0.00082 -0.00034 0.02012 0.01979 -3.13778 D11 1.22218 0.00102 -0.00063 0.02091 0.02027 1.24245 D12 -1.00284 0.00176 -0.00072 0.02535 0.02462 -0.97822 D13 -0.83397 -0.00036 0.00012 -0.00466 -0.00454 -0.83851 D14 1.01222 0.00020 0.00012 -0.00171 -0.00160 1.01062 D15 -3.01756 0.00011 0.00010 -0.00234 -0.00225 -3.01981 D16 -2.46348 0.00108 -0.00055 0.00256 0.00200 -2.46148 D17 1.99622 0.00060 -0.00037 -0.00196 -0.00233 1.99389 D18 -0.23540 -0.00010 -0.00024 -0.00486 -0.00511 -0.24051 D19 2.91828 -0.00035 0.00080 0.00542 0.00622 2.92450 D20 0.83907 -0.00009 0.00040 0.00306 0.00346 0.84253 D21 -1.26776 0.00031 0.00058 0.01014 0.01071 -1.25705 D22 -1.11555 -0.00054 -0.00135 0.02159 0.01947 -1.09608 D23 -3.03045 0.00050 -0.00017 -0.00661 -0.00600 -3.03645 D24 1.09183 0.00024 -0.00074 0.01040 0.00964 1.10147 D25 -2.34890 0.00211 0.00622 0.02460 0.03087 -2.31803 D26 -0.14855 -0.00076 0.00362 -0.00295 0.00072 -0.14783 D27 1.92858 0.00043 0.00394 0.01385 0.01778 1.94636 D28 1.87296 -0.00051 -0.00756 0.06326 0.05583 1.92879 D29 -0.28503 0.00042 -0.00546 0.06046 0.05520 -0.22982 D30 -2.35868 0.00041 -0.00651 0.06443 0.05818 -2.30050 D31 -0.03884 0.00000 0.00008 0.00372 0.00380 -0.03505 D32 3.10404 0.00004 0.00005 0.00331 0.00336 3.10740 D33 -3.09847 -0.00009 0.00050 -0.00272 -0.00222 -3.10068 D34 0.04442 -0.00006 0.00047 -0.00313 -0.00266 0.04176 D35 1.20018 -0.00070 -0.00548 0.01098 0.00556 1.20574 D36 -0.90956 0.00034 -0.00267 0.02398 0.02123 -0.88833 D37 -3.04664 -0.00004 -0.00361 0.01816 0.01454 -3.03210 D38 -1.74447 -0.00059 -0.00203 -0.01024 -0.01219 -1.75666 D39 2.42898 0.00045 0.00078 0.00276 0.00348 2.43246 D40 0.29190 0.00007 -0.00016 -0.00306 -0.00321 0.28869 D41 0.16640 -0.00069 0.00025 -0.02191 -0.02159 0.14481 D42 -2.98498 -0.00080 0.00103 -0.02630 -0.02517 -3.01015 D43 3.14079 -0.00063 -0.00252 -0.00343 -0.00598 3.13481 D44 -0.01059 -0.00074 -0.00175 -0.00782 -0.00956 -0.02016 D45 2.98848 0.00083 -0.00052 0.02949 0.02908 3.01756 D46 -0.14834 -0.00010 -0.00229 0.02127 0.01908 -0.12926 D47 0.00531 0.00131 0.00257 0.01315 0.01571 0.02102 D48 -3.13151 0.00039 0.00081 0.00493 0.00571 -3.12580 D49 3.13843 0.00051 0.00100 0.00418 0.00517 -3.13958 D50 -0.00971 0.00073 0.00094 0.00653 0.00747 -0.00224 D51 0.00257 -0.00126 -0.00216 -0.01213 -0.01427 -0.01170 D52 3.13913 -0.00028 -0.00031 -0.00347 -0.00371 3.13541 D53 -3.12760 -0.00008 -0.00056 -0.00250 -0.00306 -3.13066 D54 0.01274 -0.00011 -0.00053 -0.00210 -0.00263 0.01011 D55 -0.00343 0.00025 0.00049 0.00424 0.00474 0.00130 D56 -3.13204 -0.00051 0.00019 -0.01640 -0.01620 3.13495 D57 3.14015 -0.00012 -0.00035 -0.00256 -0.00290 3.13725 D58 0.01024 0.00002 -0.00127 0.00272 0.00144 0.01168 D59 -0.00789 -0.00019 0.00038 -0.00432 -0.00392 -0.01182 D60 3.12066 0.00057 0.00068 0.01641 0.01709 3.13775 D61 1.16080 -0.00027 0.00196 -0.01972 -0.01737 1.14343 D62 -3.05398 0.00002 -0.00039 -0.00528 -0.00604 -3.06001 D63 -0.89049 -0.00020 0.00128 -0.01403 -0.01276 -0.90325 D64 -3.05759 0.00004 0.00211 -0.01580 -0.01330 -3.07089 D65 -0.98918 0.00034 -0.00024 -0.00136 -0.00197 -0.99115 D66 1.17431 0.00011 0.00144 -0.01011 -0.00869 1.16562 D67 -0.90848 -0.00021 0.00205 -0.01965 -0.01722 -0.92570 D68 1.15992 0.00008 -0.00030 -0.00522 -0.00589 1.15403 D69 -2.95978 -0.00014 0.00137 -0.01396 -0.01261 -2.97239 D70 0.51940 0.00086 -0.00020 -0.05567 -0.05613 0.46327 D71 2.61517 0.00125 0.00141 -0.05193 -0.05077 2.56440 D72 -1.53003 0.00137 0.00111 -0.06114 -0.06001 -1.59004 D73 2.67248 -0.00204 -0.00429 -0.08138 -0.08583 2.58665 D74 -1.51494 -0.00165 -0.00269 -0.07764 -0.08048 -1.59541 D75 0.62304 -0.00153 -0.00299 -0.08685 -0.08971 0.53333 D76 -1.52633 -0.00063 -0.00184 -0.07303 -0.07500 -1.60133 D77 0.56944 -0.00024 -0.00024 -0.06930 -0.06964 0.49980 D78 2.70742 -0.00012 -0.00054 -0.07851 -0.07888 2.62854 D79 -1.36388 -0.00116 0.00558 -0.11512 -0.10940 -1.47328 D80 0.60056 -0.00027 0.00512 -0.09528 -0.09010 0.51046 D81 2.73389 -0.00131 0.00478 -0.10856 -0.10390 2.63000 D82 2.78107 0.00048 0.00831 -0.11538 -0.10698 2.67409 D83 -1.53768 0.00137 0.00785 -0.09554 -0.08767 -1.62535 D84 0.59566 0.00033 0.00750 -0.10883 -0.10147 0.49419 D85 0.65853 -0.00057 0.00644 -0.11515 -0.10873 0.54980 D86 2.62296 0.00032 0.00598 -0.09531 -0.08943 2.53354 D87 -1.52689 -0.00072 0.00563 -0.10859 -0.10322 -1.63011 D88 1.36421 0.00072 -0.00308 0.10592 0.10290 1.46711 D89 -0.73818 0.00028 -0.00414 0.10280 0.09872 -0.63947 D90 -2.87993 0.00012 -0.00418 0.11040 0.10603 -2.77390 D91 -0.66636 0.00073 -0.00290 0.09064 0.08780 -0.57856 D92 -2.76875 0.00030 -0.00396 0.08752 0.08361 -2.68514 D93 1.37268 0.00013 -0.00400 0.09512 0.09092 1.46361 D94 -2.79100 0.00102 -0.00241 0.09882 0.09668 -2.69432 D95 1.38979 0.00059 -0.00347 0.09570 0.09250 1.48228 D96 -0.75196 0.00043 -0.00351 0.10330 0.09981 -0.65216 D97 -0.01840 0.00015 -0.00027 0.00370 0.00342 -0.01498 D98 3.12998 -0.00007 -0.00021 0.00125 0.00104 3.13102 D99 3.12449 0.00018 -0.00030 0.00329 0.00298 3.12747 D100 -0.01032 -0.00004 -0.00024 0.00084 0.00060 -0.00972 D101 0.01298 0.00003 0.00055 0.00104 0.00159 0.01458 D102 -3.13402 0.00021 0.00050 0.00300 0.00350 -3.13052 D103 -3.13799 -0.00010 0.00130 -0.00324 -0.00194 -3.13993 D104 -0.00181 0.00008 0.00124 -0.00128 -0.00003 -0.00184 Item Value Threshold Converged? Maximum Force 0.002745 0.002500 NO RMS Force 0.000872 0.001667 YES Maximum Displacement 0.396658 0.010000 NO RMS Displacement 0.096573 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.916855 0.000000 3 O 1.636522 1.627884 0.000000 4 O 1.591055 3.590477 2.485051 0.000000 5 O 1.609592 3.029327 2.563409 2.489400 0.000000 6 O 4.086933 1.598973 2.479818 4.667193 4.546472 7 O 3.393374 1.606570 2.515696 3.358403 3.341735 8 O 6.233449 8.231167 7.200105 4.803562 6.834073 9 O 4.443086 5.660943 5.047869 2.887828 4.789150 10 O 1.472374 4.032778 2.580548 2.627557 2.634160 11 O 3.480333 1.473702 2.632654 4.475234 3.002014 12 N 7.988003 7.539479 8.252425 7.436150 6.875538 13 N 5.944650 6.702697 6.547513 4.637892 5.663806 14 N 7.337274 7.283919 7.614888 6.248477 6.779142 15 N 6.336212 6.547353 6.952418 5.937318 5.083370 16 N 4.981804 6.058312 5.916331 4.190162 4.161461 17 C 2.626796 4.917014 3.875745 1.450192 3.083571 18 C 5.614771 6.820304 6.334849 4.131759 5.687535 19 C 3.900922 5.807338 4.834036 2.400616 4.481882 20 C 5.165812 7.264525 6.282624 3.803778 5.570068 21 C 5.806242 7.551546 6.856446 4.441416 5.840419 22 C 6.879742 6.813651 7.312707 6.256657 5.814266 23 C 5.628725 6.307793 6.306258 4.604417 4.988837 24 C 6.570844 6.702063 7.012923 5.656361 5.794931 25 C 6.957080 7.237020 7.314937 5.672196 6.652824 26 C 5.409666 6.166806 6.269563 4.962409 4.237454 27 H 2.182090 3.000274 2.787149 3.368308 0.973282 28 H 3.994138 2.151283 3.294923 3.993910 3.551301 29 H 4.178433 2.173783 2.575853 4.511852 4.904332 30 H 6.120928 8.225023 7.058452 4.767547 6.923231 31 H 8.353044 7.811593 8.612128 7.970788 7.107799 32 H 8.535033 7.934055 8.688762 7.871665 7.541429 33 H 2.788684 5.483114 4.237059 2.082696 3.399044 34 H 2.957455 5.006704 4.238628 2.073234 2.803537 35 H 6.481267 7.545502 7.072966 4.936761 6.679156 36 H 4.005811 5.870076 4.747841 2.548606 4.932250 37 H 5.169081 7.574949 6.483376 4.042878 5.533925 38 H 6.882602 8.625202 7.935229 5.509885 6.911538 39 H 5.591445 7.374975 6.756510 4.422036 5.357436 40 H 7.562162 7.808580 7.833258 6.176230 7.439966 41 H 5.279763 6.276498 6.288569 5.092981 3.971833 6 7 8 9 10 6 O 0.000000 7 O 2.559974 0.000000 8 O 9.105096 7.473646 0.000000 9 O 6.600154 4.619202 3.054504 0.000000 10 O 4.957675 4.782954 6.603294 5.425492 0.000000 11 O 2.581721 2.613866 9.181749 6.630473 4.434695 12 N 8.732690 6.316593 8.912399 6.518467 9.316243 13 N 7.812455 5.390174 4.392242 2.356481 7.094267 14 N 8.300667 5.786819 6.584550 4.332832 8.664166 15 N 7.987446 5.602108 7.719517 5.528901 7.510774 16 N 7.493682 5.118916 5.352672 3.457762 6.042269 17 C 6.092356 4.527370 3.766454 2.445299 3.282531 18 C 7.846662 5.660405 2.969275 1.427766 6.579194 19 C 6.787338 5.121258 2.455431 1.433095 4.554541 20 C 8.311569 6.554217 1.425792 2.374570 5.619815 21 C 8.702486 6.607380 2.366510 2.380964 6.513228 22 C 8.110428 5.613852 7.675428 5.344574 8.166322 23 C 7.592777 5.088178 5.292358 3.128552 6.819707 24 C 7.912508 5.352737 6.523904 4.212852 7.867021 25 C 8.204653 5.760269 5.397391 3.337003 8.204192 26 C 7.675479 5.338699 6.666915 4.693710 6.477519 27 H 4.478916 3.656366 7.791500 5.742934 2.916593 28 H 3.169991 0.970413 7.945008 4.997058 5.410876 29 H 0.970774 2.756434 8.672510 6.272063 5.014749 30 H 9.000334 7.611040 0.970180 3.492059 6.321470 31 H 9.031681 6.724818 9.718816 7.323675 9.646601 32 H 9.005525 6.595700 9.114114 6.700115 9.908324 33 H 6.622638 5.356197 3.916958 3.386417 2.916161 34 H 6.358568 4.510805 4.248588 2.677364 3.770782 35 H 8.427241 6.312984 2.965965 2.057893 7.423731 36 H 6.631474 5.303493 2.560419 2.045672 4.496354 37 H 8.695024 7.051571 2.084387 3.303257 5.384103 38 H 9.752029 7.633593 2.480057 3.286078 7.533609 39 H 8.664920 6.498724 3.300381 2.891240 6.309627 40 H 8.625797 6.303820 5.359594 3.595638 8.775952 41 H 7.848962 5.709945 7.050282 5.301944 6.178289 11 12 13 14 15 11 O 0.000000 12 N 7.463580 0.000000 13 N 7.372882 4.625896 0.000000 14 N 7.789773 3.064592 2.263875 0.000000 15 N 6.366363 2.323998 4.043654 3.716884 0.000000 16 N 6.288244 4.171147 2.461383 3.592695 2.415828 17 C 5.623929 7.306531 4.062112 5.993625 5.631942 18 C 7.654848 6.046035 1.451383 3.641435 5.201032 19 C 6.726399 7.507256 3.471910 5.597032 6.148060 20 C 8.074299 7.910525 3.657466 5.921081 6.501627 21 C 8.255486 6.732944 2.508352 4.713582 5.498172 22 C 6.831968 1.352483 3.527365 2.556883 1.346006 23 C 6.718271 3.647467 1.386642 2.300634 2.680141 24 C 7.017074 2.418838 2.207701 1.384685 2.375243 25 C 7.933190 4.275756 1.386042 1.307542 4.431724 26 C 6.092224 3.539972 3.564973 4.027153 1.341004 27 H 2.540276 7.245921 6.528483 7.474291 5.475813 28 H 2.644017 5.563624 5.341271 5.415522 4.993901 29 H 3.417160 9.032523 7.668324 8.266151 8.331289 30 H 9.228491 9.657698 5.169622 7.363095 8.394180 31 H 7.546410 1.008093 5.519453 4.069134 2.513166 32 H 7.980640 1.007676 4.732277 2.787617 3.240664 33 H 6.099575 8.224682 5.015338 7.013970 6.396389 34 H 5.493499 6.430276 3.614339 5.417893 4.621430 35 H 8.484476 6.604548 2.047248 3.860645 6.059331 36 H 6.940457 8.409135 4.336016 6.377337 7.135898 37 H 8.259947 8.408927 4.466948 6.708492 6.765562 38 H 9.332786 7.203349 3.053757 5.067708 6.128091 39 H 7.896161 6.185337 2.591759 4.635167 4.704480 40 H 8.638687 5.189348 2.147662 2.125361 5.510880 41 H 6.022680 4.379739 4.486175 5.113919 2.056951 16 17 18 19 20 16 N 0.000000 17 C 3.506552 0.000000 18 C 3.139248 3.372342 0.000000 19 C 3.863504 1.526176 2.356169 0.000000 20 C 4.094038 2.567546 2.387429 1.544627 0.000000 21 C 3.197643 3.252873 1.536128 2.396413 1.525921 22 C 2.819401 6.014539 4.886642 6.240401 6.614702 23 C 1.342102 4.069181 2.557519 3.993677 4.265518 24 C 2.443962 5.337108 3.630548 5.261064 5.600478 25 C 3.524701 5.307273 2.520125 4.641216 4.887054 26 C 1.337197 4.472827 4.439637 5.081455 5.371940 27 H 4.902580 4.031119 6.633066 5.446209 6.523739 28 H 4.916729 4.993790 5.851497 5.618186 6.954670 29 H 7.616831 5.950469 7.573521 6.464771 8.007962 30 H 6.006622 3.855109 3.730566 2.642039 1.961601 31 H 4.725070 7.877533 6.910094 8.226710 8.645725 32 H 4.779827 7.783851 6.177611 7.820285 8.231473 33 H 4.271527 1.096560 4.215535 2.163856 2.794763 34 H 2.522049 1.093159 3.263400 2.176369 2.884426 35 H 4.153714 4.271039 1.095630 3.020692 2.910308 36 H 4.915414 2.135057 3.142789 1.097573 2.194374 37 H 4.367268 2.665218 3.350758 2.211322 1.098803 38 H 3.978621 4.301414 2.198257 3.346440 2.183630 39 H 2.403833 3.174227 2.165610 2.836332 2.167938 40 H 4.512205 5.842288 2.786666 4.937969 5.131843 41 H 2.058036 4.569968 5.165784 5.426657 5.678932 21 22 23 24 25 21 C 0.000000 22 C 5.476965 0.000000 23 C 3.146267 2.384155 0.000000 24 C 4.416189 1.411070 1.397744 0.000000 25 C 3.735007 3.513115 2.207211 2.117184 0.000000 26 C 4.500171 2.305482 2.215909 2.663100 4.354512 27 H 6.784380 6.290105 5.759081 6.444582 7.459000 28 H 6.811688 4.984497 4.856541 4.911736 5.604208 29 H 8.479024 8.361799 7.622087 8.001283 8.039762 30 H 3.218658 8.405842 6.028131 7.280896 6.177430 31 H 7.504357 2.043592 4.427635 3.322329 5.262570 32 H 7.016566 2.054262 4.006038 2.632053 4.087957 33 H 3.769582 6.911928 4.994792 6.304721 6.309074 34 H 3.078736 5.115388 3.306308 4.577243 4.901209 35 H 2.185438 5.565875 3.379332 4.208890 2.576858 36 H 3.307271 7.182229 4.973749 6.168342 5.361234 37 H 2.198609 7.075518 4.829557 6.214233 5.773216 38 H 1.092072 6.018587 3.802436 4.926529 4.054804 39 H 1.092554 4.883785 2.711673 4.037827 3.911219 40 H 4.084241 4.547726 3.235008 3.174644 1.082903 41 H 4.989919 3.266829 3.204552 3.750339 5.390018 26 27 28 29 30 26 C 0.000000 27 H 4.760785 0.000000 28 H 4.931244 3.772238 0.000000 29 H 7.957349 4.998068 3.531968 0.000000 30 H 7.297669 7.855692 8.179511 8.516434 0.000000 31 H 3.846578 7.357313 5.900914 9.426131 10.446087 32 H 4.355173 7.952788 5.862240 9.239352 9.877007 33 H 5.155386 4.244139 5.863266 6.489756 3.827475 34 H 3.414895 3.742086 4.770629 6.353524 4.539087 35 H 5.419235 7.626099 6.536083 8.058976 3.741494 36 H 6.102875 5.855159 5.948041 6.178680 2.375576 37 H 5.529041 6.436238 7.448896 8.454565 2.353885 38 H 5.215953 7.847227 7.811466 9.499902 3.429533 39 H 3.619836 6.251430 6.597102 8.562049 4.065790 40 H 5.417632 8.274690 6.241624 8.352285 6.118998 41 H 1.087571 4.373496 5.338488 8.202754 7.608621 31 32 33 34 35 31 H 0.000000 32 H 1.748691 0.000000 33 H 8.743487 8.756979 0.000000 34 H 6.951423 6.986377 1.799327 0.000000 35 H 7.530955 6.583906 5.066307 4.304029 0.000000 36 H 9.142574 8.668497 2.513220 3.054605 3.537728 37 H 9.062237 8.832915 2.482694 2.932314 3.960422 38 H 7.999152 7.419740 4.715660 4.138248 2.401726 39 H 6.864825 6.602483 3.656877 2.661860 3.037967 40 H 6.192478 4.858105 6.824715 5.602416 2.394307 41 H 4.494454 5.272868 5.057851 3.485468 6.202073 36 37 38 39 40 36 H 0.000000 37 H 2.788438 0.000000 38 H 4.121028 2.727623 0.000000 39 H 3.883736 2.426451 1.782390 0.000000 40 H 5.498331 6.115496 4.245040 4.505936 0.000000 41 H 6.430909 5.631604 5.724264 4.011062 6.437101 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.751015 0.935348 0.825580 2 15 0 3.594096 -1.354846 -0.772003 3 8 0 3.611545 0.222545 -0.370081 4 8 0 1.477832 1.437135 0.013995 5 8 0 2.149366 -0.295311 1.670734 6 8 0 4.638528 -1.356743 -1.982736 7 8 0 2.141889 -1.516547 -1.439848 8 8 0 -2.153601 4.532562 -0.538489 9 8 0 -1.143734 1.718517 -1.164040 10 8 0 3.544397 1.936280 1.558087 11 8 0 3.918396 -2.302423 0.309072 12 7 0 -3.280551 -4.271743 0.264673 13 7 0 -2.921900 0.215892 -0.799008 14 7 0 -3.637063 -1.806981 -1.521265 15 7 0 -2.254647 -2.832005 1.773197 16 7 0 -1.998532 -0.462273 1.379499 17 6 0 0.369928 2.040431 0.729287 18 6 0 -2.545054 1.612960 -0.911701 19 6 0 -0.541893 2.694912 -0.304855 20 6 0 -1.714860 3.482092 0.319941 21 6 0 -2.834737 2.445933 0.346047 22 6 0 -2.869336 -3.025421 0.591470 23 6 0 -2.602252 -0.688442 0.202381 24 6 0 -3.064731 -1.921639 -0.265621 25 6 0 -3.522690 -0.534147 -1.797811 26 6 0 -1.864356 -1.588306 2.088120 27 1 0 2.837845 -0.843747 2.086056 28 1 0 1.739511 -2.362774 -1.187473 29 1 0 4.472614 -0.655621 -2.633353 30 1 0 -1.423416 5.161362 -0.651136 31 1 0 -3.091767 -5.033750 0.897095 32 1 0 -3.711203 -4.447010 -0.629324 33 1 0 0.761733 2.797375 1.419191 34 1 0 -0.153826 1.254667 1.279973 35 1 0 -3.086301 2.005427 -1.779702 36 1 0 0.078487 3.343139 -0.936991 37 1 0 -1.473620 3.872901 1.318159 38 1 0 -3.822482 2.910983 0.319415 39 1 0 -2.755735 1.814554 1.234188 40 1 0 -3.858066 -0.060448 -2.712037 41 1 0 -1.378641 -1.483177 3.055508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2144587 0.1322776 0.0984278 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2977.2439629007 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73838180 A.U. after 12 cycles Convg = 0.7335D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003332882 RMS 0.000614168 Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.30D-01 RLast= 4.94D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00281 0.00355 0.00578 0.01197 0.01389 Eigenvalues --- 0.01798 0.01862 0.02100 0.02181 0.02220 Eigenvalues --- 0.02300 0.02344 0.02370 0.02390 0.02620 Eigenvalues --- 0.02875 0.02900 0.02933 0.03113 0.03565 Eigenvalues --- 0.04236 0.04790 0.05046 0.05102 0.05253 Eigenvalues --- 0.05327 0.05407 0.05438 0.05481 0.05522 Eigenvalues --- 0.05619 0.05699 0.06077 0.06506 0.06670 Eigenvalues --- 0.06932 0.07680 0.08063 0.09523 0.11748 Eigenvalues --- 0.11814 0.13682 0.13955 0.13982 0.14693 Eigenvalues --- 0.14843 0.14979 0.15881 0.15978 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16192 Eigenvalues --- 0.16294 0.16517 0.17187 0.19806 0.21182 Eigenvalues --- 0.21300 0.21509 0.21892 0.22027 0.22897 Eigenvalues --- 0.23581 0.23769 0.24026 0.24762 0.24980 Eigenvalues --- 0.25005 0.25075 0.25452 0.25743 0.27446 Eigenvalues --- 0.27847 0.28891 0.31969 0.33894 0.34051 Eigenvalues --- 0.34266 0.34278 0.34386 0.34531 0.34554 Eigenvalues --- 0.38954 0.39191 0.39783 0.41588 0.43139 Eigenvalues --- 0.43405 0.44068 0.44694 0.48262 0.50178 Eigenvalues --- 0.50755 0.50975 0.51154 0.51990 0.53120 Eigenvalues --- 0.53585 0.56169 0.56629 0.60805 0.61101 Eigenvalues --- 0.62338 0.65099 0.77079 0.77275 0.79866 Eigenvalues --- 0.91718 0.93752 0.95385 0.98139 0.99564 Eigenvalues --- 0.99917 1.020931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.881 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84827 0.15173 Cosine: 0.881 > 0.500 Length: 1.136 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04296923 RMS(Int)= 0.00051365 Iteration 2 RMS(Cart)= 0.00085580 RMS(Int)= 0.00002706 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09258 0.00215 0.00041 0.00405 0.00446 3.09704 R2 3.00666 0.00172 0.00024 0.00218 0.00242 3.00908 R3 3.04169 0.00219 0.00062 0.00269 0.00331 3.04500 R4 2.78238 0.00056 -0.00003 0.00058 0.00055 2.78294 R5 3.07626 0.00070 0.00070 0.00121 0.00191 3.07817 R6 3.02162 0.00163 0.00070 0.00062 0.00132 3.02294 R7 3.03598 0.00333 0.00043 0.00348 0.00392 3.03989 R8 2.78489 0.00073 -0.00021 0.00168 0.00147 2.78636 R9 2.74047 0.00060 0.00050 0.00234 0.00283 2.74330 R10 1.83924 0.00144 -0.00033 0.00326 0.00293 1.84217 R11 1.83450 0.00136 -0.00018 0.00226 0.00208 1.83658 R12 1.83382 0.00129 -0.00024 0.00224 0.00200 1.83581 R13 2.69436 0.00002 0.00038 -0.00102 -0.00064 2.69372 R14 1.83338 0.00005 0.00000 0.00002 0.00002 1.83340 R15 2.69809 -0.00178 0.00096 -0.00482 -0.00393 2.69415 R16 2.70816 -0.00053 0.00072 -0.00125 -0.00057 2.70758 R17 2.55582 -0.00028 -0.00011 0.00008 -0.00004 2.55579 R18 1.90502 0.00024 -0.00007 0.00070 0.00063 1.90565 R19 1.90423 0.00022 -0.00007 0.00069 0.00062 1.90485 R20 2.74272 0.00150 0.00059 0.00400 0.00460 2.74731 R21 2.62037 0.00059 0.00016 0.00087 0.00103 2.62140 R22 2.61924 -0.00017 -0.00017 0.00047 0.00030 2.61954 R23 2.61668 -0.00010 -0.00036 0.00066 0.00030 2.61698 R24 2.47090 0.00050 0.00008 0.00002 0.00010 2.47100 R25 2.54358 0.00005 -0.00003 0.00010 0.00007 2.54365 R26 2.53413 -0.00040 -0.00015 -0.00068 -0.00084 2.53329 R27 2.53620 0.00060 0.00021 0.00029 0.00050 2.53670 R28 2.52694 0.00073 0.00013 0.00073 0.00086 2.52779 R29 2.88405 -0.00163 0.00010 -0.00264 -0.00254 2.88151 R30 2.07220 -0.00009 0.00004 -0.00027 -0.00022 2.07197 R31 2.06577 0.00054 -0.00026 0.00100 0.00075 2.06652 R32 2.90286 0.00118 0.00053 0.00255 0.00308 2.90594 R33 2.07044 0.00015 -0.00014 -0.00010 -0.00024 2.07020 R34 2.91892 -0.00048 -0.00095 -0.00049 -0.00138 2.91754 R35 2.07411 0.00012 -0.00017 0.00017 -0.00000 2.07411 R36 2.88357 -0.00094 -0.00038 -0.00081 -0.00113 2.88244 R37 2.07644 0.00032 -0.00002 0.00060 0.00058 2.07702 R38 2.06372 -0.00007 -0.00011 0.00020 0.00009 2.06380 R39 2.06463 -0.00033 0.00007 -0.00097 -0.00091 2.06372 R40 2.66654 0.00014 0.00017 -0.00035 -0.00018 2.66636 R41 2.64135 0.00026 0.00024 0.00012 0.00036 2.64171 R42 2.04639 0.00004 -0.00008 0.00047 0.00039 2.04678 R43 2.05521 0.00017 -0.00011 0.00069 0.00058 2.05579 A1 1.75734 -0.00025 0.00037 -0.00449 -0.00413 1.75321 A2 1.82054 0.00036 0.00016 -0.00051 -0.00035 1.82018 A3 1.95653 -0.00014 -0.00071 0.00334 0.00263 1.95916 A4 1.78223 -0.00019 -0.00034 0.00132 0.00098 1.78320 A5 2.06073 -0.00005 0.00014 -0.00046 -0.00032 2.06041 A6 2.04874 0.00025 0.00041 0.00003 0.00044 2.04919 A7 1.75290 -0.00025 -0.00059 -0.00039 -0.00098 1.75192 A8 1.78222 0.00022 -0.00030 0.00361 0.00331 1.78553 A9 2.02591 -0.00013 0.00090 -0.00366 -0.00276 2.02315 A10 1.84996 0.00004 0.00031 -0.00191 -0.00160 1.84835 A11 1.99430 0.00025 -0.00064 0.00501 0.00437 1.99867 A12 2.02544 -0.00013 0.00024 -0.00251 -0.00227 2.02317 A13 2.21030 0.00096 -0.00137 -0.00336 -0.00474 2.20557 A14 2.08397 -0.00014 -0.00105 -0.00250 -0.00355 2.08042 A15 1.97195 -0.00010 0.00053 -0.00531 -0.00478 1.96717 A16 1.97685 0.00002 -0.00046 -0.00023 -0.00069 1.97616 A17 1.93314 0.00021 -0.00019 -0.00135 -0.00154 1.93159 A18 1.89212 -0.00006 0.00009 -0.00030 -0.00022 1.89191 A19 1.93541 0.00007 -0.00120 0.00105 -0.00019 1.93522 A20 2.08063 -0.00003 0.00006 -0.00024 -0.00018 2.08046 A21 2.09970 0.00002 -0.00005 0.00006 0.00001 2.09971 A22 2.10033 0.00001 -0.00007 0.00028 0.00021 2.10054 A23 2.24463 0.00106 0.00098 0.00567 0.00666 2.25129 A24 2.18643 -0.00069 -0.00097 -0.00378 -0.00474 2.18170 A25 1.84150 -0.00037 -0.00035 -0.00124 -0.00159 1.83991 A26 1.80929 -0.00018 -0.00011 -0.00103 -0.00114 1.80815 A27 2.06276 -0.00006 -0.00013 -0.00063 -0.00077 2.06200 A28 1.94767 0.00051 0.00061 0.00090 0.00151 1.94918 A29 1.87614 -0.00082 -0.00115 -0.00003 -0.00118 1.87496 A30 1.90130 0.00042 -0.00006 0.00068 0.00062 1.90192 A31 1.89176 0.00101 0.00078 0.00277 0.00355 1.89531 A32 1.92172 -0.00011 0.00022 -0.00193 -0.00171 1.92001 A33 1.94265 -0.00048 -0.00038 -0.00027 -0.00066 1.94200 A34 1.92883 -0.00001 0.00055 -0.00109 -0.00053 1.92829 A35 1.91742 -0.00040 0.00282 0.00143 0.00423 1.92165 A36 1.86472 -0.00076 -0.00144 0.00060 -0.00081 1.86391 A37 1.89479 0.00054 -0.00125 -0.00087 -0.00209 1.89270 A38 1.99262 0.00150 0.00304 0.00226 0.00529 1.99791 A39 1.85256 -0.00101 -0.00235 -0.00569 -0.00805 1.84452 A40 1.94042 0.00012 -0.00097 0.00219 0.00125 1.94167 A41 1.94440 -0.00070 0.00135 0.00012 0.00142 1.94582 A42 1.84504 0.00090 -0.00237 0.00063 -0.00169 1.84335 A43 1.86969 0.00002 0.00055 -0.00010 0.00043 1.87012 A44 1.98030 -0.00066 0.00054 -0.00470 -0.00415 1.97615 A45 1.88161 0.00114 -0.00119 0.00617 0.00499 1.88660 A46 1.94036 -0.00072 0.00120 -0.00210 -0.00094 1.93942 A47 1.94509 0.00019 -0.00066 0.00315 0.00248 1.94757 A48 1.85955 0.00106 -0.00119 0.00457 0.00333 1.86288 A49 1.93101 -0.00009 0.00021 0.00448 0.00473 1.93574 A50 1.79075 -0.00129 -0.00252 -0.00279 -0.00511 1.78564 A51 1.96276 0.00035 0.00139 -0.00327 -0.00198 1.96078 A52 1.96828 -0.00024 0.00246 -0.00633 -0.00395 1.96433 A53 1.78831 0.00073 -0.00303 0.00438 0.00150 1.78981 A54 1.96223 -0.00004 0.00077 -0.00278 -0.00206 1.96017 A55 1.91621 0.00013 0.00078 0.00562 0.00636 1.92257 A56 1.95434 -0.00087 0.00054 -0.00741 -0.00693 1.94741 A57 1.93184 -0.00025 0.00057 -0.00110 -0.00057 1.93127 A58 1.90849 0.00031 0.00024 0.00153 0.00180 1.91029 A59 2.07534 -0.00021 -0.00009 -0.00055 -0.00064 2.07469 A60 2.13171 0.00005 -0.00003 0.00022 0.00019 2.13190 A61 2.07614 0.00016 0.00013 0.00033 0.00045 2.07659 A62 2.24873 0.00080 0.00070 0.00141 0.00211 2.25084 A63 1.83105 0.00014 0.00013 0.00034 0.00048 1.83153 A64 2.20332 -0.00094 -0.00083 -0.00171 -0.00254 2.20078 A65 2.30879 -0.00047 -0.00030 -0.00136 -0.00166 2.30713 A66 1.94693 0.00003 -0.00002 0.00036 0.00034 1.94727 A67 2.02746 0.00045 0.00032 0.00100 0.00132 2.02878 A68 1.99575 0.00038 0.00037 0.00141 0.00178 1.99753 A69 2.10122 -0.00009 -0.00005 -0.00086 -0.00091 2.10031 A70 2.18620 -0.00029 -0.00032 -0.00057 -0.00089 2.18531 A71 2.24891 -0.00011 -0.00010 0.00016 0.00006 2.24897 A72 2.01365 -0.00005 -0.00004 -0.00023 -0.00026 2.01339 A73 2.02059 0.00017 0.00013 0.00006 0.00021 2.02080 D1 -1.64747 -0.00071 -0.00106 -0.05613 -0.05719 -1.70466 D2 0.19520 -0.00089 -0.00127 -0.05628 -0.05755 0.13765 D3 2.42953 -0.00041 -0.00109 -0.05447 -0.05555 2.37398 D4 3.04673 0.00088 -0.00097 0.03334 0.03237 3.07911 D5 1.17359 0.00062 -0.00115 0.03481 0.03366 1.20726 D6 -1.10165 0.00048 -0.00151 0.03394 0.03243 -1.06922 D7 1.10314 -0.00012 0.00046 0.00100 0.00146 1.10460 D8 2.92714 -0.00034 0.00079 -0.00354 -0.00275 2.92439 D9 -1.07345 -0.00039 0.00098 -0.00298 -0.00200 -1.07544 D10 -3.13778 0.00078 -0.00300 0.02652 0.02352 -3.11426 D11 1.24245 0.00075 -0.00308 0.02769 0.02461 1.26706 D12 -0.97822 0.00084 -0.00374 0.03046 0.02672 -0.95149 D13 -0.83851 -0.00013 0.00069 0.00385 0.00454 -0.83397 D14 1.01062 0.00002 0.00024 0.00707 0.00732 1.01794 D15 -3.01981 0.00006 0.00034 0.00589 0.00623 -3.01358 D16 -2.46148 0.00050 -0.00030 0.04840 0.04809 -2.41339 D17 1.99389 0.00069 0.00035 0.04811 0.04847 2.04235 D18 -0.24051 0.00042 0.00078 0.04488 0.04566 -0.19485 D19 2.92450 0.00001 -0.00094 -0.01846 -0.01941 2.90509 D20 0.84253 0.00037 -0.00053 -0.01652 -0.01704 0.82549 D21 -1.25705 -0.00046 -0.00163 -0.01725 -0.01887 -1.27592 D22 -1.09608 -0.00049 -0.00295 0.01143 0.00855 -1.08752 D23 -3.03645 0.00037 0.00091 0.01076 0.01159 -3.02486 D24 1.10147 0.00004 -0.00146 0.01290 0.01144 1.11291 D25 -2.31803 -0.00101 -0.00468 0.02256 0.01786 -2.30016 D26 -0.14783 0.00010 -0.00011 0.02660 0.02646 -0.12136 D27 1.94636 0.00012 -0.00270 0.02906 0.02635 1.97271 D28 1.92879 -0.00105 -0.00847 -0.02719 -0.03570 1.89309 D29 -0.22982 -0.00041 -0.00838 -0.02190 -0.03034 -0.26016 D30 -2.30050 -0.00004 -0.00883 -0.01974 -0.02862 -2.32912 D31 -0.03505 -0.00002 -0.00058 -0.00056 -0.00113 -0.03618 D32 3.10740 0.00000 -0.00051 -0.00088 -0.00139 3.10601 D33 -3.10068 -0.00012 0.00034 -0.00206 -0.00173 -3.10241 D34 0.04176 -0.00010 0.00040 -0.00238 -0.00198 0.03978 D35 1.20574 -0.00036 -0.00084 0.00252 0.00166 1.20739 D36 -0.88833 -0.00011 -0.00322 -0.00081 -0.00401 -0.89234 D37 -3.03210 -0.00048 -0.00221 -0.00092 -0.00312 -3.03523 D38 -1.75666 -0.00029 0.00185 -0.00278 -0.00096 -1.75761 D39 2.43246 -0.00004 -0.00053 -0.00612 -0.00663 2.42584 D40 0.28869 -0.00042 0.00049 -0.00623 -0.00574 0.28295 D41 0.14481 -0.00026 0.00328 -0.01240 -0.00914 0.13568 D42 -3.01015 -0.00007 0.00382 -0.00908 -0.00528 -3.01543 D43 3.13481 -0.00038 0.00091 -0.00828 -0.00737 3.12744 D44 -0.02016 -0.00019 0.00145 -0.00497 -0.00351 -0.02367 D45 3.01756 0.00046 -0.00441 0.01373 0.00930 3.02685 D46 -0.12926 0.00014 -0.00290 0.00851 0.00560 -0.12367 D47 0.02102 0.00038 -0.00238 0.00874 0.00636 0.02738 D48 -3.12580 0.00005 -0.00087 0.00352 0.00266 -3.12314 D49 -3.13958 0.00025 -0.00079 0.00441 0.00362 -3.13596 D50 -0.00224 0.00025 -0.00113 0.00472 0.00358 0.00134 D51 -0.01170 -0.00039 0.00216 -0.00829 -0.00613 -0.01783 D52 3.13541 -0.00004 0.00056 -0.00277 -0.00222 3.13319 D53 -3.13066 -0.00002 0.00046 -0.00246 -0.00200 -3.13266 D54 0.01011 -0.00004 0.00040 -0.00216 -0.00176 0.00835 D55 0.00130 -0.00012 -0.00072 0.00173 0.00102 0.00232 D56 3.13495 0.00037 0.00246 -0.00065 0.00181 3.13676 D57 3.13725 -0.00005 0.00044 -0.00018 0.00026 3.13751 D58 0.01168 -0.00029 -0.00022 -0.00417 -0.00438 0.00729 D59 -0.01182 0.00026 0.00060 0.00133 0.00192 -0.00989 D60 3.13775 -0.00023 -0.00259 0.00372 0.00113 3.13888 D61 1.14343 0.00016 0.00264 -0.02864 -0.02603 1.11741 D62 -3.06001 0.00037 0.00092 -0.03100 -0.03005 -3.09007 D63 -0.90325 -0.00016 0.00194 -0.03233 -0.03040 -0.93365 D64 -3.07089 0.00013 0.00202 -0.02892 -0.02692 -3.09781 D65 -0.99115 0.00033 0.00030 -0.03127 -0.03095 -1.02209 D66 1.16562 -0.00020 0.00132 -0.03261 -0.03129 1.13432 D67 -0.92570 -0.00029 0.00261 -0.03184 -0.02925 -0.95495 D68 1.15403 -0.00008 0.00089 -0.03420 -0.03327 1.12076 D69 -2.97239 -0.00062 0.00191 -0.03553 -0.03362 -3.00601 D70 0.46327 0.00048 0.00852 -0.01948 -0.01093 0.45235 D71 2.56440 -0.00013 0.00770 -0.02702 -0.01929 2.54511 D72 -1.59004 0.00033 0.00911 -0.02297 -0.01387 -1.60391 D73 2.58665 0.00038 0.01302 -0.01581 -0.00277 2.58388 D74 -1.59541 -0.00023 0.01221 -0.02336 -0.01113 -1.60654 D75 0.53333 0.00023 0.01361 -0.01930 -0.00571 0.52762 D76 -1.60133 0.00022 0.01138 -0.02001 -0.00860 -1.60993 D77 0.49980 -0.00040 0.01057 -0.02755 -0.01696 0.48283 D78 2.62854 0.00007 0.01197 -0.02349 -0.01154 2.61700 D79 -1.47328 -0.00018 0.01660 0.00255 0.01914 -1.45414 D80 0.51046 0.00045 0.01367 0.00767 0.02131 0.53177 D81 2.63000 -0.00047 0.01576 -0.00334 0.01244 2.64244 D82 2.67409 0.00047 0.01623 0.00483 0.02104 2.69514 D83 -1.62535 0.00109 0.01330 0.00994 0.02322 -1.60213 D84 0.49419 0.00018 0.01540 -0.00106 0.01435 0.50854 D85 0.54980 -0.00000 0.01650 0.00173 0.01823 0.56802 D86 2.53354 0.00062 0.01357 0.00685 0.02040 2.55394 D87 -1.63011 -0.00029 0.01566 -0.00416 0.01153 -1.61858 D88 1.46711 -0.00025 -0.01561 0.01152 -0.00410 1.46301 D89 -0.63947 -0.00020 -0.01498 0.01586 0.00087 -0.63859 D90 -2.77390 0.00018 -0.01609 0.01988 0.00381 -2.77010 D91 -0.57856 -0.00031 -0.01332 0.00739 -0.00592 -0.58447 D92 -2.68514 -0.00026 -0.01269 0.01173 -0.00094 -2.68608 D93 1.46361 0.00012 -0.01380 0.01575 0.00199 1.46560 D94 -2.69432 0.00021 -0.01467 0.01633 0.00163 -2.69270 D95 1.48228 0.00025 -0.01403 0.02068 0.00660 1.48888 D96 -0.65216 0.00064 -0.01514 0.02469 0.00953 -0.64262 D97 -0.01498 -0.00001 -0.00052 0.00034 -0.00018 -0.01516 D98 3.13102 -0.00001 -0.00016 0.00002 -0.00013 3.13088 D99 3.12747 0.00001 -0.00045 0.00002 -0.00043 3.12704 D100 -0.00972 0.00001 -0.00009 -0.00030 -0.00039 -0.01011 D101 0.01458 -0.00003 -0.00024 0.00032 0.00008 0.01466 D102 -3.13052 -0.00004 -0.00053 0.00057 0.00004 -3.13048 D103 -3.13993 0.00017 0.00029 0.00355 0.00384 -3.13609 D104 -0.00184 0.00017 0.00000 0.00380 0.00380 0.00196 Item Value Threshold Converged? Maximum Force 0.003333 0.002500 NO RMS Force 0.000614 0.001667 YES Maximum Displacement 0.259599 0.010000 NO RMS Displacement 0.042599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.916384 0.000000 3 O 1.638881 1.628895 0.000000 4 O 1.592336 3.618549 2.483600 0.000000 5 O 1.611345 3.019307 2.566306 2.492746 0.000000 6 O 4.088328 1.599669 2.480118 4.687642 4.540684 7 O 3.411060 1.608642 2.521456 3.420472 3.321662 8 O 6.240827 8.285474 7.204100 4.813345 6.854223 9 O 4.434869 5.719393 5.036840 2.872380 4.805262 10 O 1.472667 4.018951 2.585061 2.628670 2.636283 11 O 3.464084 1.474481 2.631911 4.495625 2.990242 12 N 7.909335 7.481700 8.164947 7.362712 6.797058 13 N 5.887388 6.706730 6.490108 4.576207 5.616473 14 N 7.279304 7.281658 7.553789 6.188024 6.726240 15 N 6.241725 6.463781 6.850381 5.854745 4.984682 16 N 4.886661 6.000202 5.821417 4.101010 4.069611 17 C 2.626470 4.956139 3.876718 1.451691 3.104547 18 C 5.582464 6.851940 6.303183 4.094819 5.668951 19 C 3.897529 5.856881 4.829003 2.399673 4.500083 20 C 5.161828 7.308271 6.277448 3.801729 5.584246 21 C 5.775355 7.576610 6.828198 4.409408 5.824005 22 C 6.796694 6.755599 7.222386 6.179159 5.731296 23 C 5.552366 6.279534 6.228355 4.527222 4.919278 24 C 6.497323 6.672036 6.935038 5.583298 5.725317 25 C 6.904516 7.248211 7.260788 5.615548 6.607627 26 C 5.307573 6.082380 6.164027 4.874190 4.130256 27 H 2.181656 2.967315 2.787414 3.370954 0.974833 28 H 3.979487 2.152871 3.286676 4.032353 3.489887 29 H 4.183457 2.174778 2.573622 4.528252 4.896909 30 H 6.138143 8.280861 7.068636 4.787700 6.953087 31 H 8.269998 7.736973 8.518328 7.895766 7.023808 32 H 8.465239 7.894856 8.611426 7.804125 7.473226 33 H 2.781073 5.499764 4.226281 2.084356 3.418484 34 H 2.968310 5.067085 4.258940 2.077404 2.839372 35 H 6.462715 7.590364 7.053962 4.915714 6.668136 36 H 4.010712 5.928093 4.750637 2.565108 4.955598 37 H 5.167044 7.611139 6.480327 4.044699 5.550716 38 H 6.853308 8.650814 7.907870 5.480160 6.894226 39 H 5.550053 7.389291 6.721601 4.380671 5.331638 40 H 7.520353 7.836974 7.790952 6.129876 7.405235 41 H 5.168394 6.171267 6.174522 5.003939 3.850544 6 7 8 9 10 6 O 0.000000 7 O 2.560638 0.000000 8 O 9.148212 7.585918 0.000000 9 O 6.638888 4.733012 3.042626 0.000000 10 O 4.950595 4.797267 6.600510 5.404798 0.000000 11 O 2.586588 2.614455 9.231948 6.704213 4.387550 12 N 8.664423 6.218436 8.924709 6.534366 9.240436 13 N 7.804749 5.419633 4.398068 2.360283 7.034587 14 N 8.286532 5.781819 6.588270 4.342328 8.606084 15 N 7.898177 5.490695 7.741796 5.547994 7.420302 16 N 7.428726 5.068941 5.377491 3.472068 5.949815 17 C 6.119768 4.609800 3.768028 2.445104 3.266491 18 C 7.865676 5.735591 2.971201 1.425685 6.540037 19 C 6.821782 5.228903 2.456610 1.432792 4.535228 20 C 8.343012 6.651610 1.425455 2.372227 5.602245 21 C 8.717119 6.676450 2.368690 2.379947 6.472570 22 C 8.043192 5.526677 7.690357 5.360843 8.086552 23 C 7.554244 5.067373 5.306190 3.140395 6.744424 24 C 7.871651 5.312168 6.534248 4.225753 7.795261 25 C 8.203926 5.788329 5.397648 3.338920 8.149832 26 C 7.587029 5.244176 6.693416 4.711710 6.379440 27 H 4.456895 3.607850 7.811983 5.761135 2.916475 28 H 3.189841 0.971471 8.054644 5.125400 5.388279 29 H 0.971875 2.759406 8.708554 6.289451 5.021993 30 H 9.044156 7.727538 0.970192 3.473315 6.329942 31 H 8.946967 6.602893 9.733843 7.340944 9.566669 32 H 8.954684 6.518035 9.122069 6.714531 9.840574 33 H 6.628419 5.420451 3.929182 3.385719 2.888306 34 H 6.407460 4.600472 4.231478 2.689019 3.761669 35 H 8.461444 6.402285 2.975515 2.054492 7.400252 36 H 6.675601 5.429736 2.566650 2.045727 4.481321 37 H 8.720576 7.139008 2.087654 3.303235 5.367070 38 H 9.768141 7.702383 2.476320 3.279518 7.495420 39 H 8.670084 6.550035 3.300640 2.901155 6.256540 40 H 8.643162 6.356862 5.353055 3.590971 8.730944 41 H 7.742606 5.599352 7.081530 5.320002 6.069362 11 12 13 14 15 11 O 0.000000 12 N 7.462205 0.000000 13 N 7.406333 4.626866 0.000000 14 N 7.834732 3.063037 2.265349 0.000000 15 N 6.322389 2.323572 4.046238 3.716795 0.000000 16 N 6.256035 4.170162 2.463354 3.592706 2.415871 17 C 5.658515 7.285695 4.031568 5.971804 5.607417 18 C 7.703514 6.051423 1.453816 3.643680 5.211153 19 C 6.775450 7.511426 3.467874 5.598477 6.153394 20 C 8.116500 7.926907 3.663138 5.928234 6.526132 21 C 8.288769 6.749068 2.516038 4.721047 5.522863 22 C 6.823405 1.352463 3.528710 2.556001 1.346043 23 C 6.724808 3.648338 1.387185 2.301189 2.682332 24 C 7.033158 2.418864 2.208686 1.384844 2.375511 25 C 7.982137 4.274253 1.386202 1.307595 4.431690 26 C 6.036217 3.538936 3.567580 4.027093 1.340561 27 H 2.496730 7.170371 6.487187 7.427021 5.379682 28 H 2.638072 5.475941 5.392896 5.447467 4.868900 29 H 3.421526 8.935643 7.636870 8.220369 8.223373 30 H 9.275708 9.664818 5.169753 7.361366 8.411595 31 H 7.527228 1.008426 5.520812 4.067892 2.512445 32 H 8.001630 1.008005 4.732847 2.785681 3.240694 33 H 6.103559 8.212908 4.997563 7.001153 6.383314 34 H 5.558244 6.423237 3.580903 5.401421 4.609847 35 H 8.544606 6.597242 2.043219 3.849969 6.060711 36 H 6.989831 8.413274 4.339348 6.385524 7.136671 37 H 8.288846 8.426647 4.470512 6.714857 6.792135 38 H 9.366462 7.224265 3.064816 5.076549 6.160539 39 H 7.920301 6.213491 2.605650 4.652337 4.741111 40 H 8.701917 5.187551 2.147429 2.125106 5.510958 41 H 5.933717 4.379013 4.489011 5.114176 2.056641 16 17 18 19 20 16 N 0.000000 17 C 3.468002 0.000000 18 C 3.150631 3.351434 0.000000 19 C 3.863767 1.524830 2.354054 0.000000 20 C 4.119317 2.562311 2.389669 1.543896 0.000000 21 C 3.226504 3.227705 1.537756 2.390466 1.525322 22 C 2.818423 5.990516 4.893437 6.243995 6.632731 23 C 1.342366 4.036469 2.564294 3.992703 4.280435 24 C 2.442791 5.310857 3.635541 5.262320 5.613442 25 C 3.524725 5.282143 2.519342 4.638448 4.889244 26 C 1.337651 4.442533 4.451297 5.085423 5.399565 27 H 4.819538 4.050963 6.618627 5.463690 6.538897 28 H 4.861415 5.057133 5.941083 5.721424 7.045578 29 H 7.536002 5.971220 7.573429 6.488830 8.030865 30 H 6.025684 3.862671 3.727835 2.639848 1.961166 31 H 4.724176 7.857750 6.916595 8.231816 8.664764 32 H 4.779034 7.764899 6.181180 7.824309 8.244340 33 H 4.250352 1.096441 4.206200 2.161342 2.800669 34 H 2.481114 1.093554 3.235236 2.175010 2.862889 35 H 4.161002 4.261490 1.095502 3.028589 2.917854 36 H 4.911627 2.137602 3.150247 1.097572 2.193052 37 H 4.393036 2.660411 3.351320 2.209507 1.099112 38 H 4.015581 4.277307 2.198281 3.338887 2.178217 39 H 2.446181 3.142731 2.171310 2.830530 2.166638 40 H 4.512769 5.819810 2.782092 4.933571 5.128002 41 H 2.058819 4.539947 5.178450 5.430964 5.710344 21 22 23 24 25 21 C 0.000000 22 C 5.495396 0.000000 23 C 3.163899 2.385218 0.000000 24 C 4.430230 1.410977 1.397934 0.000000 25 C 3.738372 3.512055 2.206438 2.116403 0.000000 26 C 4.528849 2.304604 2.217639 2.662518 4.354636 27 H 6.771954 6.211438 5.697045 6.381107 7.419256 28 H 6.880789 4.903550 4.848762 4.892488 5.668144 29 H 8.480565 8.268948 7.560711 7.932681 8.010120 30 H 3.219488 8.415514 6.036209 7.285686 6.171963 31 H 7.522887 2.043742 4.428840 3.322539 5.261360 32 H 7.028881 2.054521 4.006746 2.632288 4.086091 33 H 3.760594 6.898428 4.976269 6.289426 6.293549 34 H 3.033535 5.103188 3.274989 4.558186 4.877019 35 H 2.187677 5.561679 3.378644 4.202992 2.564994 36 H 3.307121 7.184975 4.974240 6.172047 5.367718 37 H 2.195532 7.094540 4.843411 6.226847 5.774168 38 H 1.092118 6.042752 3.825549 4.944968 4.059526 39 H 1.092074 4.914158 2.739957 4.062743 3.922379 40 H 4.081527 4.546651 3.234422 3.174016 1.083111 41 H 5.021342 3.266350 3.206324 3.750072 5.390526 26 27 28 29 30 26 C 0.000000 27 H 4.659026 0.000000 28 H 4.819873 3.678394 0.000000 29 H 7.854599 4.978415 3.554798 0.000000 30 H 7.319243 7.884770 8.290744 8.556024 0.000000 31 H 3.845384 7.274283 5.779485 9.315214 10.456037 32 H 4.354526 7.888394 5.808198 9.155955 9.879745 33 H 5.139026 4.260320 5.903659 6.494854 3.844709 34 H 3.392900 3.780118 4.841299 6.390692 4.530003 35 H 5.425100 7.618010 6.643264 8.074695 3.747452 36 H 6.100524 5.875156 6.069634 6.217122 2.373793 37 H 5.559007 6.453722 7.521340 8.475595 2.361592 38 H 5.253624 7.833886 7.881319 9.503091 3.426622 39 H 3.660708 6.231232 6.643693 8.554280 4.065430 40 H 5.418129 8.244735 6.334931 8.340629 6.106924 41 H 1.087879 4.253913 5.199042 8.088366 7.635626 31 32 33 34 35 31 H 0.000000 32 H 1.749367 0.000000 33 H 8.732522 8.746191 0.000000 34 H 6.947558 6.980367 1.799219 0.000000 35 H 7.525087 6.573458 5.067642 4.282358 0.000000 36 H 9.145885 8.674769 2.502521 3.058139 3.561226 37 H 9.083320 8.846733 2.491642 2.906777 3.966377 38 H 8.023402 7.434986 4.708617 4.091493 2.399069 39 H 6.895493 6.626759 3.641016 2.607593 3.040824 40 H 6.190960 4.855659 6.810167 5.579096 2.377924 41 H 4.493393 5.272550 5.041337 3.464714 6.210906 36 37 38 39 40 36 H 0.000000 37 H 2.781677 0.000000 38 H 4.119906 2.721808 0.000000 39 H 3.879520 2.419083 1.783171 0.000000 40 H 5.506253 6.110706 4.241137 4.510502 0.000000 41 H 6.425809 5.667133 5.766372 4.052987 6.438057 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.685296 0.996636 0.802971 2 15 0 3.631749 -1.275113 -0.761853 3 8 0 3.555296 0.312544 -0.405768 4 8 0 1.391847 1.462891 -0.000229 5 8 0 2.126667 -0.255832 1.648957 6 8 0 4.661395 -1.246665 -1.985766 7 8 0 2.185198 -1.551286 -1.409116 8 8 0 -2.308058 4.496536 -0.525573 9 8 0 -1.216167 1.731491 -1.173551 10 8 0 3.453265 2.019399 1.532989 11 8 0 4.022810 -2.165986 0.346077 12 7 0 -3.109518 -4.358107 0.251212 13 7 0 -2.922045 0.148874 -0.778282 14 7 0 -3.585795 -1.892382 -1.502516 15 7 0 -2.097670 -2.900003 1.750906 16 7 0 -1.924933 -0.520199 1.372583 17 6 0 0.289045 2.069024 0.723537 18 6 0 -2.603501 1.562820 -0.891716 19 6 0 -0.634276 2.711867 -0.305704 20 6 0 -1.824089 3.463495 0.329132 21 6 0 -2.903637 2.386747 0.371516 22 6 0 -2.732009 -3.101972 0.581012 23 6 0 -2.550451 -0.753119 0.207927 24 6 0 -2.982105 -1.997451 -0.260618 25 6 0 -3.515348 -0.614696 -1.771513 26 6 0 -1.739348 -1.647730 2.067955 27 1 0 2.838788 -0.783421 2.054954 28 1 0 1.822864 -2.394926 -1.091716 29 1 0 4.446107 -0.572771 -2.652143 30 1 0 -1.597801 5.144628 -0.655123 31 1 0 -2.880806 -5.119462 0.871657 32 1 0 -3.555634 -4.539164 -0.634380 33 1 0 0.685346 2.834066 1.401653 34 1 0 -0.228551 1.288407 1.287976 35 1 0 -3.178377 1.927974 -1.749798 36 1 0 -0.032024 3.382136 -0.932359 37 1 0 -1.584308 3.859365 1.326047 38 1 0 -3.905374 2.821442 0.354654 39 1 0 -2.792199 1.764405 1.261965 40 1 0 -3.883546 -0.145659 -2.675705 41 1 0 -1.234163 -1.535791 3.024898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2137367 0.1339161 0.0987816 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2980.3789651284 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73882209 A.U. after 12 cycles Convg = 0.7380D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001900923 RMS 0.000306571 Step number 14 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 2.05D-01 DXMaxT set to 6.14D-01 Eigenvalues --- 0.00250 0.00310 0.00485 0.01110 0.01373 Eigenvalues --- 0.01538 0.01816 0.02099 0.02181 0.02221 Eigenvalues --- 0.02322 0.02347 0.02375 0.02393 0.02571 Eigenvalues --- 0.02877 0.02889 0.02985 0.03086 0.03587 Eigenvalues --- 0.04170 0.04288 0.04897 0.05095 0.05252 Eigenvalues --- 0.05301 0.05397 0.05439 0.05462 0.05522 Eigenvalues --- 0.05647 0.05709 0.06047 0.06554 0.06823 Eigenvalues --- 0.06947 0.07624 0.08072 0.09505 0.11696 Eigenvalues --- 0.11775 0.13677 0.13960 0.14018 0.14696 Eigenvalues --- 0.14846 0.14973 0.15838 0.15983 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16202 Eigenvalues --- 0.16264 0.16710 0.17201 0.19851 0.21183 Eigenvalues --- 0.21315 0.21499 0.21885 0.22047 0.22771 Eigenvalues --- 0.23638 0.23769 0.24117 0.24802 0.24979 Eigenvalues --- 0.25005 0.25144 0.25394 0.25695 0.27420 Eigenvalues --- 0.28007 0.28769 0.32423 0.33895 0.34052 Eigenvalues --- 0.34265 0.34266 0.34398 0.34536 0.34575 Eigenvalues --- 0.38911 0.39069 0.39765 0.41521 0.43068 Eigenvalues --- 0.43342 0.44067 0.44702 0.47774 0.50255 Eigenvalues --- 0.50839 0.51092 0.51563 0.52254 0.53261 Eigenvalues --- 0.53638 0.56375 0.56631 0.60117 0.61101 Eigenvalues --- 0.62400 0.65098 0.77075 0.77270 0.80321 Eigenvalues --- 0.91704 0.93591 0.95372 0.98086 0.99440 Eigenvalues --- 0.99913 1.022471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.464 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.15460 -1.03653 -0.17572 0.05765 Cosine: 0.949 > 0.500 Length: 1.014 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.08282721 RMS(Int)= 0.00254418 Iteration 2 RMS(Cart)= 0.00443635 RMS(Int)= 0.00007975 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00007862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007862 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09704 0.00097 0.00472 0.00368 0.00840 3.10543 R2 3.00908 0.00077 0.00253 0.00134 0.00387 3.01295 R3 3.04500 0.00120 0.00342 0.00181 0.00523 3.05023 R4 2.78294 0.00022 0.00061 0.00058 0.00119 2.78412 R5 3.07817 -0.00010 0.00164 0.00019 0.00184 3.08000 R6 3.02294 0.00064 0.00110 -0.00095 0.00015 3.02309 R7 3.03989 0.00190 0.00422 0.00254 0.00676 3.04666 R8 2.78636 0.00023 0.00172 0.00164 0.00336 2.78973 R9 2.74330 -0.00041 0.00276 0.00036 0.00312 2.74642 R10 1.84217 0.00052 0.00330 0.00302 0.00632 1.84849 R11 1.83658 0.00034 0.00228 0.00151 0.00378 1.84036 R12 1.83581 0.00032 0.00215 0.00175 0.00390 1.83971 R13 2.69372 -0.00056 -0.00087 -0.00362 -0.00450 2.68922 R14 1.83340 0.00005 0.00003 0.00016 0.00019 1.83359 R15 2.69415 -0.00071 -0.00514 -0.00285 -0.00802 2.68613 R16 2.70758 -0.00054 -0.00138 -0.00100 -0.00244 2.70515 R17 2.55579 -0.00018 -0.00014 0.00062 0.00047 2.55626 R18 1.90565 -0.00008 0.00051 0.00088 0.00140 1.90705 R19 1.90485 -0.00008 0.00051 0.00095 0.00146 1.90631 R20 2.74731 0.00006 0.00424 0.00275 0.00700 2.75431 R21 2.62140 -0.00039 0.00063 -0.00059 0.00005 2.62145 R22 2.61954 -0.00024 0.00030 0.00021 0.00051 2.62005 R23 2.61698 0.00004 0.00049 0.00110 0.00158 2.61855 R24 2.47100 0.00040 0.00031 0.00002 0.00032 2.47132 R25 2.54365 0.00020 0.00013 0.00090 0.00102 2.54468 R26 2.53329 0.00013 -0.00073 0.00019 -0.00054 2.53276 R27 2.53670 0.00009 0.00044 -0.00013 0.00031 2.53702 R28 2.52779 0.00010 0.00090 -0.00015 0.00075 2.52854 R29 2.88151 -0.00074 -0.00283 -0.00171 -0.00454 2.87697 R30 2.07197 -0.00003 -0.00035 0.00021 -0.00014 2.07183 R31 2.06652 0.00024 0.00121 0.00002 0.00123 2.06774 R32 2.90594 0.00021 0.00307 0.00067 0.00378 2.90972 R33 2.07020 0.00020 -0.00024 0.00053 0.00028 2.07048 R34 2.91754 0.00002 -0.00128 -0.00019 -0.00145 2.91609 R35 2.07411 0.00005 0.00005 0.00004 0.00009 2.07420 R36 2.88244 -0.00010 -0.00144 0.00334 0.00193 2.88437 R37 2.07702 0.00022 0.00066 0.00086 0.00152 2.07854 R38 2.06380 -0.00002 0.00021 -0.00008 0.00013 2.06393 R39 2.06372 0.00005 -0.00099 0.00012 -0.00086 2.06286 R40 2.66636 0.00001 -0.00035 -0.00026 -0.00061 2.66575 R41 2.64171 -0.00003 0.00021 -0.00063 -0.00042 2.64129 R42 2.04678 -0.00008 0.00026 0.00092 0.00118 2.04796 R43 2.05579 -0.00006 0.00047 0.00097 0.00144 2.05723 A1 1.75321 -0.00009 -0.00461 -0.00494 -0.00955 1.74366 A2 1.82018 0.00008 -0.00018 -0.00241 -0.00258 1.81761 A3 1.95916 -0.00001 0.00343 0.00361 0.00703 1.96619 A4 1.78320 0.00006 0.00116 0.00305 0.00421 1.78741 A5 2.06041 -0.00005 -0.00065 -0.00014 -0.00079 2.05962 A6 2.04919 0.00002 0.00009 -0.00017 -0.00008 2.04911 A7 1.75192 0.00010 -0.00084 0.00228 0.00145 1.75337 A8 1.78553 0.00016 0.00406 0.00495 0.00901 1.79454 A9 2.02315 -0.00013 -0.00371 -0.00339 -0.00710 2.01605 A10 1.84835 -0.00020 -0.00187 -0.00479 -0.00665 1.84170 A11 1.99867 0.00011 0.00537 0.00393 0.00930 2.00796 A12 2.02317 -0.00003 -0.00286 -0.00250 -0.00535 2.01783 A13 2.20557 0.00002 -0.00550 -0.00638 -0.01189 2.19368 A14 2.08042 -0.00039 -0.00387 -0.00414 -0.00801 2.07241 A15 1.96717 -0.00010 -0.00576 -0.00404 -0.00980 1.95737 A16 1.97616 0.00001 -0.00036 -0.00003 -0.00039 1.97577 A17 1.93159 0.00022 -0.00142 -0.00049 -0.00191 1.92968 A18 1.89191 -0.00002 -0.00039 0.00046 0.00007 1.89198 A19 1.93522 -0.00011 0.00026 0.00143 0.00092 1.93615 A20 2.08046 -0.00002 -0.00020 -0.00029 -0.00050 2.07996 A21 2.09971 0.00003 0.00003 0.00037 0.00040 2.10011 A22 2.10054 -0.00001 0.00024 0.00023 0.00047 2.10100 A23 2.25129 -0.00056 0.00560 -0.00003 0.00552 2.25681 A24 2.18170 0.00033 -0.00398 0.00114 -0.00291 2.17879 A25 1.83991 0.00024 -0.00130 0.00141 0.00007 1.83998 A26 1.80815 -0.00001 -0.00115 0.00069 -0.00049 1.80767 A27 2.06200 0.00010 -0.00062 0.00058 -0.00004 2.06196 A28 1.94918 0.00009 0.00121 -0.00042 0.00080 1.94997 A29 1.87496 -0.00014 -0.00033 -0.00027 -0.00060 1.87436 A30 1.90192 0.00017 0.00069 0.00211 0.00280 1.90473 A31 1.89531 0.00018 0.00345 -0.00357 -0.00012 1.89519 A32 1.92001 -0.00015 -0.00197 -0.00110 -0.00307 1.91695 A33 1.94200 -0.00012 -0.00062 0.00095 0.00033 1.94233 A34 1.92829 0.00006 -0.00109 0.00182 0.00073 1.92902 A35 1.92165 -0.00017 0.00091 0.00518 0.00623 1.92788 A36 1.86391 -0.00002 0.00004 0.00101 0.00069 1.86460 A37 1.89270 0.00023 -0.00039 -0.00026 -0.00059 1.89211 A38 1.99791 -0.00011 0.00335 -0.00737 -0.00395 1.99395 A39 1.84452 -0.00005 -0.00592 -0.00350 -0.00945 1.83506 A40 1.94167 0.00014 0.00196 0.00533 0.00736 1.94903 A41 1.94582 -0.00032 -0.00040 0.00534 0.00495 1.95077 A42 1.84335 0.00046 -0.00051 -0.00173 -0.00251 1.84084 A43 1.87012 -0.00000 0.00048 -0.00325 -0.00270 1.86742 A44 1.97615 -0.00051 -0.00565 -0.00403 -0.00948 1.96667 A45 1.88660 0.00063 0.00749 0.00208 0.00949 1.89609 A46 1.93942 -0.00026 -0.00142 0.00160 0.00022 1.93964 A47 1.94757 0.00015 0.00354 0.00157 0.00517 1.95274 A48 1.86288 0.00042 0.00478 0.00202 0.00683 1.86971 A49 1.93574 -0.00014 0.00556 -0.00176 0.00379 1.93953 A50 1.78564 -0.00056 -0.00465 -0.00102 -0.00596 1.77968 A51 1.96078 0.00017 -0.00332 0.00028 -0.00306 1.95773 A52 1.96433 -0.00004 -0.00631 -0.00090 -0.00714 1.95718 A53 1.78981 0.00007 0.00387 -0.00006 0.00346 1.79326 A54 1.96017 0.00009 -0.00263 -0.00236 -0.00489 1.95527 A55 1.92257 -0.00001 0.00640 0.00300 0.00947 1.93203 A56 1.94741 -0.00026 -0.00759 -0.00284 -0.01033 1.93708 A57 1.93127 0.00008 -0.00162 0.00319 0.00158 1.93285 A58 1.91029 0.00003 0.00174 -0.00073 0.00094 1.91123 A59 2.07469 0.00005 -0.00057 0.00032 -0.00024 2.07445 A60 2.13190 0.00004 0.00026 0.00001 0.00027 2.13218 A61 2.07659 -0.00009 0.00030 -0.00033 -0.00003 2.07656 A62 2.25084 -0.00005 0.00176 -0.00114 0.00060 2.25144 A63 1.83153 0.00007 0.00045 -0.00012 0.00031 1.83183 A64 2.20078 -0.00002 -0.00216 0.00131 -0.00086 2.19992 A65 2.30713 0.00001 -0.00161 0.00080 -0.00080 2.30633 A66 1.94727 -0.00008 0.00034 -0.00024 0.00009 1.94736 A67 2.02878 0.00008 0.00127 -0.00058 0.00070 2.02947 A68 1.99753 -0.00022 0.00146 -0.00122 0.00022 1.99774 A69 2.10031 0.00021 -0.00065 0.00051 -0.00016 2.10015 A70 2.18531 0.00000 -0.00085 0.00083 -0.00003 2.18528 A71 2.24897 -0.00017 0.00003 -0.00058 -0.00056 2.24841 A72 2.01339 0.00011 -0.00028 0.00131 0.00100 2.01439 A73 2.02080 0.00006 0.00026 -0.00066 -0.00042 2.02038 D1 -1.70466 -0.00041 -0.06451 -0.07091 -0.13543 -1.84009 D2 0.13765 -0.00035 -0.06477 -0.06985 -0.13461 0.00305 D3 2.37398 -0.00028 -0.06258 -0.06946 -0.13203 2.24195 D4 3.07911 0.00066 0.03778 0.04561 0.08337 -3.12071 D5 1.20726 0.00059 0.03897 0.04875 0.08772 1.29498 D6 -1.06922 0.00055 0.03829 0.04638 0.08469 -0.98454 D7 1.10460 -0.00020 0.00152 -0.00281 -0.00129 1.10331 D8 2.92439 -0.00026 -0.00310 -0.00783 -0.01093 2.91345 D9 -1.07544 -0.00026 -0.00289 -0.00548 -0.00837 -1.08382 D10 -3.11426 0.00093 0.02927 0.04531 0.07460 -3.03966 D11 1.26706 0.00107 0.03040 0.04838 0.07878 1.34584 D12 -0.95149 0.00107 0.03331 0.04994 0.08324 -0.86825 D13 -0.83397 -0.00006 0.00478 0.00534 0.01013 -0.82384 D14 1.01794 0.00009 0.00834 0.01015 0.01849 1.03643 D15 -3.01358 -0.00004 0.00699 0.00582 0.01279 -3.00080 D16 -2.41339 0.00058 0.05541 0.06586 0.12126 -2.29213 D17 2.04235 0.00048 0.05544 0.06309 0.11856 2.16091 D18 -0.19485 0.00052 0.05196 0.06373 0.11568 -0.07917 D19 2.90509 -0.00000 -0.02116 -0.02129 -0.04245 2.86264 D20 0.82549 0.00017 -0.01901 -0.02098 -0.03999 0.78549 D21 -1.27592 -0.00012 -0.02015 -0.02231 -0.04247 -1.31839 D22 -1.08752 -0.00025 0.01131 0.00813 0.01934 -1.06819 D23 -3.02486 0.00011 0.01256 0.00749 0.02017 -3.00469 D24 1.11291 -0.00002 0.01387 0.00835 0.02220 1.13511 D25 -2.30016 -0.00002 0.02826 0.02069 0.04892 -2.25124 D26 -0.12136 -0.00028 0.03296 0.01547 0.04839 -0.07298 D27 1.97271 0.00000 0.03505 0.02221 0.05719 2.02990 D28 1.89309 -0.00046 -0.03948 -0.01787 -0.05742 1.83567 D29 -0.26016 0.00006 -0.03201 -0.01495 -0.04707 -0.30723 D30 -2.32912 0.00012 -0.03035 -0.01435 -0.04476 -2.37388 D31 -0.03618 0.00003 -0.00081 0.00163 0.00082 -0.03536 D32 3.10601 0.00003 -0.00117 -0.00000 -0.00117 3.10484 D33 -3.10241 -0.00009 -0.00194 -0.00311 -0.00505 -3.10747 D34 0.03978 -0.00009 -0.00230 -0.00475 -0.00705 0.03273 D35 1.20739 -0.00016 -0.00094 0.01271 0.01168 1.21907 D36 -0.89234 0.00008 -0.00384 0.01265 0.00890 -0.88344 D37 -3.03523 0.00000 -0.00421 0.01306 0.00884 -3.02638 D38 -1.75761 -0.00029 -0.00384 -0.00894 -0.01287 -1.77048 D39 2.42584 -0.00005 -0.00674 -0.00899 -0.01564 2.41019 D40 0.28295 -0.00013 -0.00711 -0.00859 -0.01570 0.26725 D41 0.13568 -0.00016 -0.01293 -0.00828 -0.02125 0.11443 D42 -3.01543 -0.00006 -0.00841 -0.00308 -0.01151 -3.02694 D43 3.12744 -0.00003 -0.01083 0.01010 -0.00074 3.12670 D44 -0.02367 0.00007 -0.00630 0.01530 0.00900 -0.01467 D45 3.02685 -0.00001 0.01383 -0.00100 0.01280 3.03966 D46 -0.12367 0.00002 0.00725 0.01162 0.01884 -0.10483 D47 0.02738 -0.00004 0.01085 -0.01830 -0.00744 0.01994 D48 -3.12314 -0.00001 0.00426 -0.00568 -0.00141 -3.12455 D49 -3.13596 0.00011 0.00544 0.00192 0.00735 -3.12861 D50 0.00134 0.00007 0.00562 -0.00172 0.00389 0.00523 D51 -0.01783 -0.00001 -0.01015 0.01243 0.00228 -0.01555 D52 3.13319 -0.00005 -0.00320 -0.00089 -0.00410 3.12909 D53 -3.13266 0.00005 -0.00303 0.00213 -0.00090 -3.13356 D54 0.00835 0.00005 -0.00268 0.00371 0.00103 0.00938 D55 0.00232 -0.00016 0.00205 -0.00383 -0.00179 0.00053 D56 3.13676 0.00033 0.00031 0.00794 0.00825 -3.13818 D57 3.13751 0.00006 -0.00027 0.01314 0.01288 -3.13279 D58 0.00729 -0.00006 -0.00571 0.00694 0.00124 0.00853 D59 -0.00989 0.00016 0.00201 -0.00136 0.00064 -0.00925 D60 3.13888 -0.00034 0.00375 -0.01318 -0.00943 3.12945 D61 1.11741 0.00013 -0.03084 0.02065 -0.01007 1.10734 D62 -3.09007 0.00014 -0.03566 0.01943 -0.01631 -3.10638 D63 -0.93365 -0.00007 -0.03578 0.02028 -0.01555 -0.94920 D64 -3.09781 0.00016 -0.03130 0.02242 -0.00876 -3.10657 D65 -1.02209 0.00018 -0.03611 0.02120 -0.01500 -1.03709 D66 1.13432 -0.00004 -0.03624 0.02204 -0.01424 1.12008 D67 -0.95495 0.00006 -0.03449 0.02462 -0.00974 -0.96469 D68 1.12076 0.00007 -0.03930 0.02340 -0.01598 1.10478 D69 -3.00601 -0.00014 -0.03943 0.02424 -0.01523 -3.02123 D70 0.45235 0.00041 -0.01937 -0.01002 -0.02942 0.42293 D71 2.54511 0.00019 -0.02736 -0.01458 -0.04200 2.50311 D72 -1.60391 0.00028 -0.02239 -0.01501 -0.03741 -1.64132 D73 2.58388 0.00010 -0.01609 -0.00744 -0.02353 2.56034 D74 -1.60654 -0.00013 -0.02408 -0.01200 -0.03611 -1.64265 D75 0.52762 -0.00003 -0.01910 -0.01243 -0.03152 0.49610 D76 -1.60993 0.00006 -0.01997 -0.01325 -0.03321 -1.64314 D77 0.48283 -0.00016 -0.02796 -0.01782 -0.04579 0.43704 D78 2.61700 -0.00007 -0.02298 -0.01824 -0.04120 2.57580 D79 -1.45414 -0.00015 0.01277 0.00511 0.01788 -1.43626 D80 0.53177 0.00010 0.01726 0.00754 0.02471 0.55649 D81 2.64244 -0.00021 0.00517 0.00600 0.01115 2.65359 D82 2.69514 0.00024 0.01700 0.00208 0.01909 2.71423 D83 -1.60213 0.00049 0.02149 0.00452 0.02592 -1.57621 D84 0.50854 0.00018 0.00940 0.00297 0.01236 0.52089 D85 0.56802 -0.00002 0.01234 0.00108 0.01339 0.58141 D86 2.55394 0.00023 0.01683 0.00352 0.02022 2.57416 D87 -1.61858 -0.00008 0.00474 0.00197 0.00665 -1.61193 D88 1.46301 -0.00002 0.00544 0.00354 0.00900 1.47201 D89 -0.63859 -0.00004 0.01000 0.00776 0.01778 -0.62082 D90 -2.77010 0.00004 0.01423 0.00842 0.02260 -2.74750 D91 -0.58447 -0.00011 0.00168 0.00144 0.00319 -0.58129 D92 -2.68608 -0.00012 0.00624 0.00565 0.01196 -2.67412 D93 1.46560 -0.00004 0.01047 0.00631 0.01678 1.48238 D94 -2.69270 0.00006 0.01175 0.00217 0.01392 -2.67877 D95 1.48888 0.00004 0.01631 0.00638 0.02270 1.51158 D96 -0.64262 0.00012 0.02054 0.00704 0.02752 -0.61510 D97 -0.01516 -0.00001 0.00002 -0.00107 -0.00104 -0.01620 D98 3.13088 0.00003 -0.00017 0.00271 0.00254 3.13343 D99 3.12704 -0.00001 -0.00034 -0.00271 -0.00304 3.12399 D100 -0.01011 0.00004 -0.00053 0.00107 0.00055 -0.00956 D101 0.01466 -0.00009 0.00064 -0.00895 -0.00831 0.00634 D102 -3.13048 -0.00013 0.00078 -0.01196 -0.01118 3.14153 D103 -3.13609 0.00000 0.00504 -0.00397 0.00105 -3.13504 D104 0.00196 -0.00003 0.00518 -0.00698 -0.00181 0.00015 Item Value Threshold Converged? Maximum Force 0.001901 0.002500 YES RMS Force 0.000307 0.001667 YES Maximum Displacement 0.438145 0.010000 NO RMS Displacement 0.083100 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.912390 0.000000 3 O 1.643324 1.629866 0.000000 4 O 1.594384 3.681470 2.478687 0.000000 5 O 1.614113 2.998237 2.569426 2.500732 0.000000 6 O 4.089320 1.599748 2.482431 4.743700 4.525933 7 O 3.463693 1.612221 2.534130 3.577736 3.302914 8 O 6.233473 8.393789 7.182612 4.819804 6.906887 9 O 4.442220 5.890708 5.050833 2.869059 4.854452 10 O 1.473295 3.979374 2.595415 2.630361 2.639149 11 O 3.413927 1.476261 2.628378 4.525079 2.950417 12 N 7.789847 7.602700 8.128604 7.245046 6.650532 13 N 5.820093 6.859995 6.467182 4.497505 5.570699 14 N 7.208114 7.460916 7.547519 6.107150 6.642174 15 N 6.099040 6.544056 6.789728 5.721412 4.836859 16 N 4.767400 6.098498 5.767581 3.979508 3.991343 17 C 2.623488 5.042565 3.873555 1.453344 3.159911 18 C 5.553354 7.009302 6.296143 4.057164 5.678072 19 C 3.889219 5.963663 4.811908 2.398498 4.547243 20 C 5.146081 7.414085 6.257002 3.796017 5.637448 21 C 5.744562 7.711028 6.814860 4.378346 5.854883 22 C 6.676181 6.876468 7.181971 6.059272 5.596783 23 C 5.458695 6.419110 6.196545 4.424459 4.845480 24 C 6.401159 6.823630 6.909916 5.480313 5.624082 25 C 6.849512 7.429143 7.256838 5.549619 6.551735 26 C 5.163108 6.153281 6.097002 4.739632 4.005875 27 H 2.180074 2.888907 2.782843 3.376708 0.978179 28 H 3.946999 2.156288 3.260785 4.116575 3.369742 29 H 4.199624 2.176070 2.572201 4.586705 4.885299 30 H 6.130470 8.356570 7.030374 4.797563 7.005039 31 H 8.138832 7.833568 8.472762 7.771200 6.862837 32 H 8.362713 8.041178 8.591197 7.699412 7.338961 33 H 2.762710 5.530793 4.195144 2.087755 3.472535 34 H 2.984002 5.202573 4.295733 2.079235 2.923926 35 H 6.453387 7.759765 7.060339 4.901417 6.681825 36 H 4.004214 6.007127 4.716693 2.578850 4.994870 37 H 5.142035 7.685806 6.448389 4.036463 5.605547 38 H 6.822798 8.787744 7.891992 5.449473 6.927857 39 H 5.522357 7.534483 6.724005 4.352524 5.372675 40 H 7.482970 8.026634 7.796219 6.082178 7.363270 41 H 5.000473 6.193809 6.083374 4.859454 3.714634 6 7 8 9 10 6 O 0.000000 7 O 2.557114 0.000000 8 O 9.234130 7.865132 0.000000 9 O 6.795737 5.050441 3.031098 0.000000 10 O 4.921891 4.833703 6.549494 5.381043 0.000000 11 O 2.595817 2.614644 9.314464 6.874090 4.265323 12 N 8.831472 6.321014 8.936358 6.552900 9.088045 13 N 7.967080 5.687504 4.416394 2.364997 6.934269 14 N 8.502487 6.017930 6.611194 4.358204 8.508883 15 N 8.001415 5.589201 7.742644 5.566366 7.232607 16 N 7.526067 5.261958 5.374910 3.487973 5.779820 17 C 6.186907 4.821758 3.764570 2.446145 3.223713 18 C 8.018972 6.032360 2.987299 1.421441 6.475702 19 C 6.907219 5.489356 2.458326 1.431502 4.489801 20 C 8.425521 6.919161 1.423076 2.368342 5.535653 21 C 8.837529 6.959074 2.373635 2.378863 6.390272 22 C 8.196052 5.664526 7.698716 5.379459 7.929695 23 C 7.703385 5.300472 5.314450 3.157111 6.611496 24 C 8.050126 5.519418 6.547595 4.243779 7.665994 25 C 8.411462 6.059496 5.424140 3.348497 8.069360 26 C 7.665937 5.371316 6.689374 4.729198 6.182566 27 H 4.394996 3.513513 7.862394 5.814671 2.916088 28 H 3.231960 0.973534 8.313930 5.435102 5.332103 29 H 0.973878 2.762188 8.789058 6.422180 5.031273 30 H 9.091156 7.976573 0.970292 3.449003 6.286487 31 H 9.091967 6.659987 9.742886 7.359828 9.400013 32 H 9.154679 6.643662 9.138793 6.734087 9.709652 33 H 6.636962 5.585049 3.928504 3.384326 2.818703 34 H 6.523725 4.840209 4.214706 2.695929 3.726752 35 H 8.634169 6.705629 3.024365 2.050521 7.365200 36 H 6.732167 5.669128 2.574807 2.042669 4.447494 37 H 8.768260 7.375356 2.088854 3.301410 5.281763 38 H 9.890799 7.989252 2.468380 3.265404 7.412028 39 H 8.801202 6.831879 3.300599 2.924407 6.167076 40 H 8.863283 6.638801 5.386926 3.593794 8.673415 41 H 7.768754 5.677713 7.070641 5.333373 5.837707 11 12 13 14 15 11 O 0.000000 12 N 7.657627 0.000000 13 N 7.580821 4.627135 0.000000 14 N 8.060973 3.062854 2.265881 0.000000 15 N 6.459026 2.324088 4.046918 3.717592 0.000000 16 N 6.379241 4.169996 2.463876 3.593243 2.415648 17 C 5.714874 7.202742 3.968076 5.910694 5.512975 18 C 7.865355 6.056969 1.457518 3.647235 5.218669 19 C 6.859754 7.488580 3.451793 5.589568 6.121660 20 C 8.199316 7.919287 3.662700 5.928540 6.513573 21 C 8.417111 6.750369 2.517608 4.717923 5.528567 22 C 7.006533 1.352715 3.528772 2.556013 1.346584 23 C 6.895621 3.648621 1.387210 2.301763 2.682976 24 C 7.233489 2.418982 2.208790 1.385679 2.375672 25 C 8.194670 4.274172 1.386473 1.307766 4.432372 26 C 6.145125 3.539188 3.568715 4.028222 1.340277 27 H 2.384901 7.046506 6.459450 7.363670 5.261406 28 H 2.627532 5.617254 5.681379 5.737903 4.971094 29 H 3.429951 9.051617 7.766152 8.391292 8.286656 30 H 9.319209 9.662333 5.176233 7.374047 8.396616 31 H 7.702827 1.009165 5.521438 4.068386 2.512552 32 H 8.223669 1.008775 4.733409 2.785486 3.242190 33 H 6.089144 8.120965 4.940291 6.940894 6.275871 34 H 5.679571 6.333127 3.497767 5.319960 4.515331 35 H 8.717490 6.590193 2.039377 3.839644 6.059540 36 H 7.037794 8.395541 4.336335 6.392925 7.101112 37 H 8.330761 8.397580 4.457760 6.699097 6.756980 38 H 9.500631 7.245765 3.078361 5.084096 6.189717 39 H 8.062479 6.212778 2.606329 4.643704 4.751014 40 H 8.919369 5.187997 2.148098 2.125785 5.512208 41 H 5.984019 4.380553 4.490367 5.115985 2.057649 16 17 18 19 20 16 N 0.000000 17 C 3.370821 0.000000 18 C 3.158893 3.318792 0.000000 19 C 3.830342 1.522427 2.350247 0.000000 20 C 4.106241 2.551645 2.395339 1.543128 0.000000 21 C 3.234338 3.195591 1.539757 2.384913 1.526341 22 C 2.817999 5.904638 4.899479 6.218977 6.623758 23 C 1.342531 3.955803 2.571043 3.969493 4.272986 24 C 2.442200 5.234101 3.640965 5.243241 5.607752 25 C 3.525301 5.230329 2.520975 4.633310 4.892783 26 C 1.338048 4.343674 4.459854 5.050564 5.385360 27 H 4.771642 4.102819 6.638089 5.507832 6.592378 28 H 5.047005 5.207519 6.240743 5.947524 7.283413 29 H 7.602958 6.036108 7.701844 6.566217 8.105770 30 H 6.008810 3.863703 3.734188 2.634172 1.959189 31 H 4.724000 7.771361 6.922841 8.206111 8.655666 32 H 4.779695 7.690366 6.186262 7.807627 8.239801 33 H 4.148443 1.096364 4.180739 2.156942 2.791805 34 H 2.369488 1.094203 3.187383 2.173616 2.843582 35 H 4.164522 4.250951 1.095652 3.048545 2.945462 36 H 4.875174 2.142577 3.158829 1.097619 2.192566 37 H 4.359894 2.647055 3.351514 2.207264 1.099915 38 H 4.043695 4.246448 2.196642 3.327696 2.171796 39 H 2.465240 3.114320 2.179585 2.834616 2.168329 40 H 4.513928 5.781332 2.780787 4.935919 5.136445 41 H 2.059514 4.435625 5.186822 5.389427 5.692900 21 22 23 24 25 21 C 0.000000 22 C 5.497387 0.000000 23 C 3.165933 2.385272 0.000000 24 C 4.429792 1.410654 1.397711 0.000000 25 C 3.734835 3.511981 2.206731 2.116798 0.000000 26 C 4.537151 2.304800 2.218702 2.662692 4.355776 27 H 6.812205 6.103837 5.648995 6.305397 7.380825 28 H 7.148251 5.072692 5.099461 5.139812 5.981972 29 H 8.582970 8.375402 7.673499 8.067015 8.179362 30 H 3.222351 8.409641 6.031740 7.286533 6.189041 31 H 7.525723 2.044284 4.429417 3.323040 5.261837 32 H 7.028236 2.055610 4.007625 2.633205 4.086059 33 H 3.733605 6.804657 4.896049 6.210373 6.246354 34 H 2.984135 5.009238 3.176738 4.465740 4.802423 35 H 2.194833 5.556540 3.376884 4.196799 2.553745 36 H 3.307971 7.163385 4.957237 6.161940 5.381666 37 H 2.191997 7.064397 4.818262 6.202374 5.765035 38 H 1.092185 6.065247 3.844571 4.961120 4.062682 39 H 1.091617 4.915935 2.743907 4.059983 3.913695 40 H 4.076983 4.547175 3.235253 3.175086 1.083736 41 H 5.032965 3.267757 3.207726 3.751007 5.392091 26 27 28 29 30 26 C 0.000000 27 H 4.568972 0.000000 28 H 4.935691 3.479727 0.000000 29 H 7.901055 4.926873 3.601646 0.000000 30 H 7.299404 7.930236 8.515552 8.602747 0.000000 31 H 3.845244 7.133913 5.862503 9.409938 10.449859 32 H 4.355798 7.775325 5.986712 9.302181 9.883876 33 H 5.026832 4.306547 5.999217 6.513112 3.852103 34 H 3.293617 3.869594 5.022006 6.493977 4.520881 35 H 5.427686 7.639484 6.956429 8.224279 3.789028 36 H 6.058484 5.905092 6.276015 6.273274 2.369225 37 H 5.522476 6.507850 7.715002 8.522528 2.371108 38 H 5.285106 7.878193 8.160423 9.605795 3.421079 39 H 3.677953 6.285878 6.903726 8.665974 4.065851 40 H 5.419835 8.216543 6.662236 8.524870 6.133551 41 H 1.088639 4.151747 5.245634 8.089676 7.607168 31 32 33 34 35 31 H 0.000000 32 H 1.750913 0.000000 33 H 8.633934 8.664794 0.000000 34 H 6.858927 6.894601 1.800142 0.000000 35 H 7.519288 6.564479 5.068059 4.246563 0.000000 36 H 9.122035 8.667765 2.500340 3.062937 3.603386 37 H 9.051690 8.821748 2.478565 2.884766 3.989747 38 H 8.048303 7.451210 4.684093 4.043949 2.394826 39 H 6.897517 6.622075 3.611095 2.561474 3.043795 40 H 6.191970 4.855934 6.778496 5.515304 2.363421 41 H 4.494386 5.275002 4.915859 3.373436 6.215620 36 37 38 39 40 36 H 0.000000 37 H 2.777117 0.000000 38 H 4.114186 2.719031 0.000000 39 H 3.884333 2.407994 1.783443 0.000000 40 H 5.532825 6.109786 4.237155 4.500052 0.000000 41 H 6.369752 5.626989 5.803404 4.077772 6.440099 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.563601 1.018318 0.811168 2 15 0 3.806521 -1.107813 -0.743417 3 8 0 3.493360 0.459295 -0.423156 4 8 0 1.257775 1.442397 0.000591 5 8 0 2.078542 -0.317800 1.575935 6 8 0 4.865682 -0.955222 -1.932571 7 8 0 2.442890 -1.609606 -1.441967 8 8 0 -2.479416 4.448405 -0.476722 9 8 0 -1.330247 1.738930 -1.201784 10 8 0 3.245232 2.049170 1.613240 11 8 0 4.268254 -1.911614 0.405518 12 7 0 -2.954747 -4.448015 0.220610 13 7 0 -2.951774 0.068262 -0.786176 14 7 0 -3.562555 -1.991835 -1.505317 15 7 0 -1.969799 -2.961271 1.710863 16 7 0 -1.897915 -0.574386 1.346211 17 6 0 0.145957 2.033447 0.726352 18 6 0 -2.698101 1.499131 -0.898525 19 6 0 -0.765923 2.694751 -0.297825 20 6 0 -1.970287 3.408763 0.350972 21 6 0 -3.019213 2.300244 0.376605 22 6 0 -2.620968 -3.179872 0.552640 23 6 0 -2.537628 -0.823424 0.192462 24 6 0 -2.931170 -2.080473 -0.275032 25 6 0 -3.540670 -0.711308 -1.769934 26 6 0 -1.654392 -1.698364 2.030127 27 1 0 2.828031 -0.816129 1.959038 28 1 0 2.138636 -2.442068 -1.039220 29 1 0 4.585367 -0.321809 -2.617150 30 1 0 -1.778666 5.106646 -0.607617 31 1 0 -2.682392 -5.204202 0.830871 32 1 0 -3.416584 -4.640453 -0.655348 33 1 0 0.531584 2.787348 1.422728 34 1 0 -0.376516 1.240557 1.270069 35 1 0 -3.304372 1.831391 -1.748520 36 1 0 -0.169534 3.392421 -0.899776 37 1 0 -1.737515 3.782537 1.358902 38 1 0 -4.028772 2.716437 0.355556 39 1 0 -2.900663 1.676216 1.264391 40 1 0 -3.939070 -0.251750 -2.666910 41 1 0 -1.126043 -1.572988 2.973664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2158223 0.1315474 0.0976659 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2976.7909353480 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73931771 A.U. after 12 cycles Convg = 0.7641D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001768404 RMS 0.000423178 Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 4.28D-01 DXMaxT set to 8.69D-01 Eigenvalues --- 0.00221 0.00325 0.00441 0.00977 0.01334 Eigenvalues --- 0.01432 0.01809 0.02099 0.02181 0.02222 Eigenvalues --- 0.02344 0.02348 0.02378 0.02418 0.02538 Eigenvalues --- 0.02843 0.02892 0.02965 0.03168 0.03570 Eigenvalues --- 0.04011 0.04266 0.04894 0.05153 0.05263 Eigenvalues --- 0.05319 0.05396 0.05439 0.05475 0.05522 Eigenvalues --- 0.05651 0.05731 0.06011 0.06632 0.06922 Eigenvalues --- 0.07079 0.07637 0.08146 0.09500 0.11651 Eigenvalues --- 0.11784 0.13629 0.13960 0.14064 0.14688 Eigenvalues --- 0.14849 0.15069 0.15821 0.15982 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16024 0.16198 Eigenvalues --- 0.16216 0.16763 0.17228 0.20009 0.21204 Eigenvalues --- 0.21411 0.21507 0.21888 0.22082 0.22864 Eigenvalues --- 0.23657 0.23810 0.24099 0.24807 0.24980 Eigenvalues --- 0.25004 0.25146 0.25677 0.25736 0.27452 Eigenvalues --- 0.28019 0.29167 0.32521 0.33901 0.34052 Eigenvalues --- 0.34265 0.34279 0.34421 0.34544 0.34598 Eigenvalues --- 0.38972 0.39505 0.39888 0.41642 0.43181 Eigenvalues --- 0.43761 0.44078 0.44811 0.49388 0.50468 Eigenvalues --- 0.50840 0.51093 0.51792 0.52354 0.53257 Eigenvalues --- 0.53855 0.56382 0.56782 0.60470 0.61101 Eigenvalues --- 0.62638 0.65197 0.77077 0.77273 0.81668 Eigenvalues --- 0.91718 0.93522 0.95325 0.98102 0.99495 Eigenvalues --- 0.99908 1.026111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.030 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05377 0.53493 -0.56775 -0.07650 -0.01187 DIIS coeff's: 0.03882 0.02858 Cosine: 0.610 > 0.500 Length: 1.444 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05824658 RMS(Int)= 0.00114051 Iteration 2 RMS(Cart)= 0.00237912 RMS(Int)= 0.00007442 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00007434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10543 -0.00049 0.00283 0.00255 0.00538 3.11081 R2 3.01295 -0.00086 0.00197 0.00033 0.00230 3.01525 R3 3.05023 -0.00036 0.00261 0.00088 0.00349 3.05373 R4 2.78412 -0.00047 0.00036 0.00022 0.00058 2.78470 R5 3.08000 -0.00126 0.00121 -0.00101 0.00020 3.08020 R6 3.02309 -0.00065 0.00154 -0.00128 0.00026 3.02334 R7 3.04666 -0.00047 0.00327 0.00154 0.00481 3.05147 R8 2.78973 -0.00065 0.00079 0.00095 0.00174 2.79147 R9 2.74642 -0.00060 0.00137 -0.00018 0.00119 2.74761 R10 1.84849 -0.00118 0.00188 0.00141 0.00329 1.85178 R11 1.84036 -0.00148 0.00145 -0.00005 0.00140 1.84176 R12 1.83971 -0.00177 0.00136 -0.00026 0.00110 1.84081 R13 2.68922 -0.00015 -0.00080 -0.00231 -0.00311 2.68612 R14 1.83359 -0.00008 0.00002 -0.00008 -0.00006 1.83353 R15 2.68613 0.00126 -0.00307 -0.00068 -0.00365 2.68248 R16 2.70515 0.00052 -0.00089 0.00022 -0.00062 2.70452 R17 2.55626 -0.00056 -0.00017 -0.00024 -0.00041 2.55585 R18 1.90705 -0.00077 0.00024 -0.00015 0.00010 1.90715 R19 1.90631 -0.00078 0.00024 -0.00011 0.00013 1.90643 R20 2.75431 -0.00013 0.00200 0.00109 0.00309 2.75740 R21 2.62145 -0.00039 0.00031 -0.00093 -0.00061 2.62084 R22 2.62005 -0.00048 0.00011 -0.00050 -0.00039 2.61967 R23 2.61855 -0.00085 0.00032 -0.00025 0.00006 2.61861 R24 2.47132 0.00009 0.00029 0.00017 0.00046 2.47178 R25 2.54468 -0.00025 0.00008 0.00000 0.00008 2.54476 R26 2.53276 0.00006 -0.00034 0.00013 -0.00021 2.53255 R27 2.53702 -0.00010 0.00011 -0.00007 0.00004 2.53705 R28 2.52854 -0.00014 0.00048 -0.00022 0.00026 2.52881 R29 2.87697 0.00060 -0.00217 0.00003 -0.00214 2.87483 R30 2.07183 -0.00009 -0.00019 -0.00029 -0.00048 2.07135 R31 2.06774 -0.00037 0.00072 -0.00020 0.00051 2.06826 R32 2.90972 -0.00015 0.00135 -0.00057 0.00079 2.91051 R33 2.07048 -0.00005 0.00007 0.00023 0.00030 2.07078 R34 2.91609 0.00074 0.00053 0.00229 0.00277 2.91886 R35 2.07420 -0.00013 0.00012 -0.00019 -0.00007 2.07413 R36 2.88437 0.00043 -0.00068 0.00188 0.00111 2.88548 R37 2.07854 -0.00012 0.00045 0.00029 0.00073 2.07927 R38 2.06393 0.00012 0.00017 0.00027 0.00044 2.06437 R39 2.06286 0.00009 -0.00055 0.00005 -0.00050 2.06236 R40 2.66575 0.00008 -0.00020 -0.00003 -0.00023 2.66552 R41 2.64129 0.00024 0.00013 0.00005 0.00017 2.64147 R42 2.04796 -0.00051 0.00009 -0.00011 -0.00002 2.04795 R43 2.05723 -0.00063 0.00021 -0.00016 0.00005 2.05727 A1 1.74366 0.00039 -0.00205 -0.00179 -0.00384 1.73982 A2 1.81761 -0.00027 0.00021 -0.00235 -0.00213 1.81547 A3 1.96619 0.00018 0.00132 0.00395 0.00527 1.97146 A4 1.78741 0.00029 0.00038 0.00246 0.00285 1.79026 A5 2.05962 -0.00016 -0.00026 -0.00099 -0.00125 2.05838 A6 2.04911 -0.00034 0.00010 -0.00161 -0.00152 2.04759 A7 1.75337 0.00046 -0.00057 0.00342 0.00286 1.75623 A8 1.79454 0.00013 0.00137 0.00437 0.00575 1.80029 A9 2.01605 -0.00018 -0.00164 -0.00364 -0.00529 2.01076 A10 1.84170 -0.00053 -0.00097 -0.00566 -0.00663 1.83508 A11 2.00796 -0.00004 0.00272 0.00336 0.00608 2.01405 A12 2.01783 0.00017 -0.00098 -0.00139 -0.00236 2.01547 A13 2.19368 -0.00146 -0.00098 -0.00841 -0.00939 2.18429 A14 2.07241 -0.00033 -0.00197 -0.00345 -0.00542 2.06700 A15 1.95737 -0.00029 -0.00341 -0.00444 -0.00785 1.94951 A16 1.97577 0.00010 -0.00067 0.00155 0.00088 1.97665 A17 1.92968 -0.00012 -0.00049 -0.00076 -0.00125 1.92843 A18 1.89198 -0.00001 -0.00026 0.00024 -0.00002 1.89196 A19 1.93615 0.00011 -0.00023 0.00001 0.00055 1.93670 A20 2.07996 0.00008 -0.00011 0.00023 0.00011 2.08007 A21 2.10011 -0.00004 0.00009 0.00002 0.00010 2.10021 A22 2.10100 -0.00003 0.00015 0.00011 0.00025 2.10125 A23 2.25681 0.00060 0.00339 0.00013 0.00349 2.26030 A24 2.17879 -0.00045 -0.00239 0.00036 -0.00208 2.17671 A25 1.83998 -0.00015 -0.00057 0.00041 -0.00019 1.83979 A26 1.80767 -0.00002 -0.00065 0.00007 -0.00060 1.80707 A27 2.06196 -0.00000 -0.00033 0.00013 -0.00020 2.06176 A28 1.94997 0.00023 0.00071 -0.00030 0.00042 1.95039 A29 1.87436 0.00087 0.00012 0.00360 0.00373 1.87809 A30 1.90473 -0.00045 0.00044 -0.00007 0.00037 1.90510 A31 1.89519 -0.00039 0.00225 -0.00325 -0.00099 1.89419 A32 1.91695 0.00003 -0.00131 0.00042 -0.00089 1.91605 A33 1.94233 -0.00013 -0.00061 -0.00100 -0.00161 1.94072 A34 1.92902 0.00009 -0.00079 0.00035 -0.00045 1.92857 A35 1.92788 0.00006 0.00015 0.00119 0.00119 1.92908 A36 1.86460 0.00014 -0.00113 0.00031 -0.00050 1.86410 A37 1.89211 -0.00013 0.00071 0.00026 0.00086 1.89297 A38 1.99395 0.00037 0.00268 -0.00223 0.00031 1.99426 A39 1.83506 -0.00003 -0.00329 0.00059 -0.00263 1.83244 A40 1.94903 -0.00045 0.00089 0.00001 0.00086 1.94990 A41 1.95077 0.00041 -0.00118 0.00194 0.00063 1.95140 A42 1.84084 -0.00051 0.00100 -0.00151 -0.00029 1.84055 A43 1.86742 0.00009 0.00133 -0.00126 -0.00004 1.86738 A44 1.96667 0.00032 -0.00381 -0.00151 -0.00541 1.96126 A45 1.89609 -0.00058 0.00513 -0.00042 0.00474 1.90083 A46 1.93964 0.00029 -0.00240 0.00283 0.00043 1.94007 A47 1.95274 0.00005 0.00218 0.00110 0.00329 1.95603 A48 1.86971 -0.00077 0.00334 -0.00175 0.00159 1.87129 A49 1.93953 0.00004 0.00298 -0.00169 0.00135 1.94088 A50 1.77968 0.00064 -0.00205 -0.00142 -0.00343 1.77625 A51 1.95773 -0.00021 -0.00240 0.00162 -0.00093 1.95680 A52 1.95718 0.00027 -0.00417 0.00212 -0.00216 1.95502 A53 1.79326 -0.00018 0.00169 -0.00239 -0.00045 1.79281 A54 1.95527 0.00015 -0.00097 0.00141 0.00032 1.95559 A55 1.93203 -0.00026 0.00324 -0.00214 0.00107 1.93310 A56 1.93708 0.00016 -0.00442 0.00170 -0.00279 1.93429 A57 1.93285 0.00028 -0.00070 0.00214 0.00132 1.93417 A58 1.91123 -0.00014 0.00119 -0.00072 0.00050 1.91173 A59 2.07445 0.00003 -0.00026 0.00023 -0.00003 2.07442 A60 2.13218 -0.00002 0.00019 -0.00001 0.00018 2.13235 A61 2.07656 -0.00001 0.00007 -0.00022 -0.00015 2.07641 A62 2.25144 0.00025 0.00112 -0.00024 0.00085 2.25229 A63 1.83183 0.00007 0.00017 -0.00004 0.00012 1.83195 A64 2.19992 -0.00032 -0.00126 0.00029 -0.00098 2.19894 A65 2.30633 -0.00007 -0.00105 0.00020 -0.00085 2.30548 A66 1.94736 -0.00005 0.00023 -0.00019 0.00004 1.94740 A67 2.02947 0.00012 0.00082 -0.00003 0.00079 2.03026 A68 1.99774 0.00015 0.00071 -0.00039 0.00030 1.99805 A69 2.10015 0.00006 -0.00015 0.00072 0.00056 2.10071 A70 2.18528 -0.00021 -0.00059 -0.00035 -0.00095 2.18433 A71 2.24841 -0.00002 0.00001 0.00012 0.00012 2.24854 A72 2.01439 -0.00001 -0.00015 0.00022 0.00007 2.01446 A73 2.02038 0.00003 0.00013 -0.00032 -0.00020 2.02018 D1 -1.84009 0.00026 -0.02231 -0.04909 -0.07140 -1.91149 D2 0.00305 0.00062 -0.02248 -0.04762 -0.07010 -0.06705 D3 2.24195 0.00011 -0.02136 -0.04880 -0.07015 2.17180 D4 -3.12071 0.00021 0.01651 0.04009 0.05660 -3.06411 D5 1.29498 0.00031 0.01678 0.04245 0.05923 1.35421 D6 -0.98454 0.00063 0.01650 0.04319 0.05970 -0.92484 D7 1.10331 -0.00034 -0.00067 -0.00476 -0.00543 1.09788 D8 2.91345 0.00009 -0.00269 -0.00658 -0.00927 2.90418 D9 -1.08382 -0.00012 -0.00264 -0.00695 -0.00958 -1.09340 D10 -3.03966 0.00132 0.01694 0.05895 0.07590 -2.96377 D11 1.34584 0.00171 0.01775 0.06273 0.08049 1.42632 D12 -0.86825 0.00150 0.01901 0.06351 0.08251 -0.78574 D13 -0.82384 -0.00000 0.00138 0.00417 0.00556 -0.81829 D14 1.03643 0.00015 0.00239 0.00848 0.01087 1.04730 D15 -3.00080 -0.00008 0.00231 0.00443 0.00673 -2.99407 D16 -2.29213 0.00061 0.02108 0.05847 0.07955 -2.21258 D17 2.16091 0.00024 0.02152 0.05501 0.07654 2.23745 D18 -0.07917 0.00060 0.01940 0.05627 0.07567 -0.00351 D19 2.86264 0.00009 -0.00745 -0.01362 -0.02106 2.84159 D20 0.78549 -0.00019 -0.00620 -0.01613 -0.02233 0.76316 D21 -1.31839 0.00021 -0.00684 -0.01456 -0.02140 -1.33979 D22 -1.06819 0.00006 0.00287 -0.00264 0.00029 -1.06789 D23 -3.00469 -0.00030 0.00247 -0.00054 0.00188 -3.00281 D24 1.13511 -0.00016 0.00364 -0.00096 0.00267 1.13778 D25 -2.25124 -0.00076 0.00034 -0.00327 -0.00293 -2.25417 D26 -0.07298 -0.00016 0.00305 -0.00508 -0.00213 -0.07511 D27 2.02990 -0.00069 0.00381 -0.00476 -0.00092 2.02898 D28 1.83567 0.00072 -0.00671 -0.00152 -0.00824 1.82743 D29 -0.30723 0.00042 -0.00198 0.00017 -0.00178 -0.30902 D30 -2.37388 0.00030 -0.00039 -0.00172 -0.00212 -2.37600 D31 -0.03536 0.00006 -0.00006 0.00231 0.00225 -0.03311 D32 3.10484 0.00010 -0.00019 0.00287 0.00269 3.10753 D33 -3.10747 -0.00004 -0.00212 -0.00359 -0.00571 -3.11318 D34 0.03273 -0.00000 -0.00225 -0.00302 -0.00527 0.02746 D35 1.21907 0.00033 0.00120 0.00053 0.00188 1.22095 D36 -0.88344 -0.00016 0.00077 0.00080 0.00143 -0.88201 D37 -3.02638 0.00020 0.00028 0.00174 0.00202 -3.02437 D38 -1.77048 0.00029 -0.00238 -0.00848 -0.01071 -1.78119 D39 2.41019 -0.00020 -0.00280 -0.00820 -0.01116 2.39904 D40 0.26725 0.00016 -0.00330 -0.00726 -0.01057 0.25668 D41 0.11443 0.00010 -0.00847 -0.00810 -0.01664 0.09779 D42 -3.02694 -0.00016 -0.00571 -0.01449 -0.02025 -3.04719 D43 3.12670 0.00010 -0.00568 -0.00044 -0.00612 3.12058 D44 -0.01467 -0.00016 -0.00291 -0.00683 -0.00973 -0.02440 D45 3.03966 0.00019 0.00891 0.01446 0.02330 3.06296 D46 -0.10483 0.00005 0.00527 0.00697 0.01218 -0.09264 D47 0.01994 0.00010 0.00563 0.00727 0.01291 0.03285 D48 -3.12455 -0.00004 0.00199 -0.00022 0.00179 -3.12275 D49 -3.12861 -0.00008 0.00338 0.00255 0.00592 -3.12269 D50 0.00523 -0.00013 0.00353 -0.00054 0.00298 0.00822 D51 -0.01555 0.00001 -0.00563 -0.00418 -0.00982 -0.02538 D52 3.12909 0.00016 -0.00179 0.00373 0.00190 3.13100 D53 -3.13356 0.00003 -0.00158 -0.00023 -0.00180 -3.13536 D54 0.00938 -0.00001 -0.00145 -0.00078 -0.00223 0.00715 D55 0.00053 -0.00002 0.00043 0.00163 0.00205 0.00258 D56 -3.13818 -0.00010 0.00153 -0.00548 -0.00395 3.14105 D57 -3.13279 -0.00023 -0.00002 -0.00330 -0.00331 -3.13611 D58 0.00853 0.00008 -0.00335 0.00433 0.00100 0.00954 D59 -0.00925 -0.00002 0.00186 -0.00321 -0.00135 -0.01059 D60 3.12945 0.00006 0.00076 0.00392 0.00468 3.13412 D61 1.10734 0.00006 -0.01259 -0.00336 -0.01603 1.09131 D62 -3.10638 -0.00009 -0.01475 -0.00498 -0.01964 -3.12602 D63 -0.94920 0.00008 -0.01665 -0.00269 -0.01935 -0.96856 D64 -3.10657 0.00004 -0.01272 -0.00112 -0.01391 -3.12047 D65 -1.03709 -0.00011 -0.01487 -0.00274 -0.01752 -1.05461 D66 1.12008 0.00006 -0.01677 -0.00045 -0.01723 1.10285 D67 -0.96469 0.00008 -0.01506 -0.00106 -0.01619 -0.98089 D68 1.10478 -0.00007 -0.01721 -0.00268 -0.01980 1.08498 D69 -3.02123 0.00010 -0.01911 -0.00039 -0.01952 -3.04075 D70 0.42293 -0.00013 -0.00239 0.00781 0.00544 0.42836 D71 2.50311 0.00003 -0.00711 0.00910 0.00202 2.50514 D72 -1.64132 -0.00023 -0.00395 0.00763 0.00366 -1.63766 D73 2.56034 0.00029 -0.00133 0.00811 0.00679 2.56713 D74 -1.64265 0.00045 -0.00605 0.00940 0.00338 -1.63928 D75 0.49610 0.00019 -0.00289 0.00793 0.00501 0.50111 D76 -1.64314 0.00019 -0.00305 0.00731 0.00422 -1.63893 D77 0.43704 0.00035 -0.00777 0.00859 0.00080 0.43785 D78 2.57580 0.00008 -0.00461 0.00712 0.00244 2.57824 D79 -1.43626 0.00018 -0.00403 0.00695 0.00291 -1.43335 D80 0.55649 -0.00034 -0.00039 0.00462 0.00426 0.56074 D81 2.65359 0.00026 -0.00784 0.00706 -0.00076 2.65282 D82 2.71423 -0.00017 -0.00094 0.00645 0.00550 2.71973 D83 -1.57621 -0.00069 0.00270 0.00413 0.00685 -1.56936 D84 0.52089 -0.00009 -0.00475 0.00657 0.00183 0.52272 D85 0.58141 0.00014 -0.00310 0.00600 0.00291 0.58432 D86 2.57416 -0.00038 0.00054 0.00368 0.00426 2.57842 D87 -1.61193 0.00022 -0.00691 0.00611 -0.00076 -1.61269 D88 1.47201 0.00016 0.00487 -0.00732 -0.00248 1.46954 D89 -0.62082 0.00001 0.00718 -0.00843 -0.00125 -0.62207 D90 -2.74750 -0.00012 0.00924 -0.01015 -0.00087 -2.74838 D91 -0.58129 0.00012 0.00205 -0.00720 -0.00523 -0.58651 D92 -2.67412 -0.00003 0.00436 -0.00831 -0.00400 -2.67812 D93 1.48238 -0.00016 0.00642 -0.01003 -0.00362 1.47876 D94 -2.67877 -0.00014 0.00829 -0.00929 -0.00107 -2.67985 D95 1.51158 -0.00029 0.01060 -0.01039 0.00015 1.51173 D96 -0.61510 -0.00042 0.01266 -0.01211 0.00053 -0.61457 D97 -0.01620 -0.00003 0.00041 -0.00197 -0.00155 -0.01775 D98 3.13343 0.00002 0.00026 0.00124 0.00150 3.13493 D99 3.12399 0.00001 0.00028 -0.00140 -0.00111 3.12289 D100 -0.00956 0.00006 0.00013 0.00181 0.00194 -0.00762 D101 0.00634 0.00018 -0.00029 0.00480 0.00451 0.01086 D102 3.14153 0.00015 -0.00017 0.00225 0.00208 -3.13958 D103 -3.13504 -0.00006 0.00240 -0.00133 0.00104 -3.13399 D104 0.00015 -0.00010 0.00251 -0.00389 -0.00139 -0.00124 Item Value Threshold Converged? Maximum Force 0.001768 0.002500 YES RMS Force 0.000423 0.001667 YES Maximum Displacement 0.342358 0.010000 NO RMS Displacement 0.058649 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.907966 0.000000 3 O 1.646171 1.629973 0.000000 4 O 1.595601 3.713559 2.477804 0.000000 5 O 1.615962 2.986880 2.570993 2.505983 0.000000 6 O 4.086912 1.599885 2.485565 4.790533 4.514782 7 O 3.513985 1.614769 2.542004 3.679081 3.340593 8 O 6.233816 8.451746 7.176333 4.829200 6.941828 9 O 4.442140 5.977137 5.055875 2.863731 4.879832 10 O 1.473602 3.955236 2.602620 2.630692 2.639796 11 O 3.367296 1.477183 2.624856 4.513102 2.893134 12 N 7.824476 7.781006 8.207893 7.251728 6.693406 13 N 5.812999 6.968832 6.480499 4.477136 5.588063 14 N 7.229343 7.627633 7.603570 6.107408 6.676837 15 N 6.111644 6.664638 6.836534 5.713020 4.865282 16 N 4.743817 6.166321 5.765647 3.944159 3.995678 17 C 2.620875 5.086900 3.870808 1.453974 3.197392 18 C 5.545773 7.101306 6.300217 4.042868 5.699682 19 C 3.886909 6.019167 4.804787 2.401350 4.578927 20 C 5.140253 7.468783 6.248858 3.796918 5.671899 21 C 5.729283 7.780712 6.808892 4.362665 5.877521 22 C 6.698745 7.030347 7.242910 6.057830 5.632888 23 C 5.452738 6.526922 6.215504 4.402448 4.863326 24 C 6.416897 6.973537 6.959727 5.475022 5.656153 25 C 6.854605 7.566901 7.287683 5.538447 6.574777 26 C 5.153134 6.231758 6.113344 4.715684 4.017728 27 H 2.177733 2.842477 2.775867 3.379222 0.979920 28 H 3.938619 2.158155 3.240188 4.152105 3.343621 29 H 4.214356 2.177320 2.574774 4.651631 4.889227 30 H 6.135780 8.403655 7.021864 4.815144 7.043264 31 H 8.177260 8.009918 8.557539 7.780267 6.907367 32 H 8.404512 8.238941 8.680419 7.712003 7.387030 33 H 2.750057 5.539419 4.171763 2.088379 3.510503 34 H 2.989972 5.279740 4.317355 2.079263 2.977868 35 H 6.450002 7.858994 7.067257 4.892867 6.704019 36 H 4.008176 6.050605 4.705012 2.595365 5.025751 37 H 5.131637 7.722776 6.433974 4.036493 5.640611 38 H 6.807786 8.860353 7.886585 5.435859 6.949939 39 H 5.498412 7.596287 6.714172 4.326793 5.389909 40 H 7.488624 8.165039 7.825070 6.073379 7.385925 41 H 4.981911 6.241392 6.088242 4.832274 3.717364 6 7 8 9 10 6 O 0.000000 7 O 2.552797 0.000000 8 O 9.307926 8.030150 0.000000 9 O 6.910569 5.231738 3.031882 0.000000 10 O 4.890858 4.869271 6.522997 5.362172 0.000000 11 O 2.601705 2.615662 9.325595 6.922180 4.190801 12 N 9.052111 6.529375 8.939379 6.570428 9.105116 13 N 8.111103 5.889000 4.417139 2.365751 6.905456 14 N 8.719713 6.250377 6.608219 4.371471 8.510252 15 N 8.143115 5.760867 7.753652 5.579484 7.226436 16 N 7.610430 5.419245 5.388867 3.489512 5.735102 17 C 6.235314 4.963826 3.762870 2.445447 3.193005 18 C 8.141693 6.224826 2.986247 1.419510 6.444377 19 C 6.976471 5.645351 2.460952 1.431172 4.464002 20 C 8.491501 7.084432 1.421431 2.369021 5.498749 21 C 8.926936 7.139675 2.374206 2.377252 6.343737 22 C 8.383252 5.869878 7.704350 5.394598 7.933018 23 C 7.839336 5.495687 5.320537 3.161986 6.584204 24 C 8.237788 5.739234 6.550049 4.256659 7.661158 25 C 8.596893 6.275550 5.419419 3.352787 8.054603 26 C 7.758378 5.520466 6.704080 4.736505 6.152856 27 H 4.343048 3.505505 7.895001 5.841178 2.914503 28 H 3.254951 0.974114 8.433511 5.570554 5.312698 29 H 0.974618 2.761699 8.882940 6.551185 5.024033 30 H 9.149293 8.127166 0.970262 3.449338 6.268250 31 H 9.307942 6.852339 9.748077 7.378598 9.422338 32 H 9.404672 6.868530 9.138508 6.753437 9.733918 33 H 6.637805 5.695322 3.929601 3.383081 2.770353 34 H 6.604876 5.019253 4.200489 2.700781 3.694589 35 H 8.771291 6.899743 3.021696 2.049597 7.339716 36 H 6.788846 5.803903 2.580455 2.042328 4.434700 37 H 8.807757 7.527041 2.088661 3.301750 5.235189 38 H 9.985719 8.174125 2.467784 3.264575 7.364306 39 H 8.878210 7.005785 3.301138 2.921763 6.109101 40 H 9.055616 6.851516 5.378054 3.595739 8.660029 41 H 7.822941 5.793704 7.088985 5.339665 5.799662 11 12 13 14 15 11 O 0.000000 12 N 7.839493 0.000000 13 N 7.657752 4.626853 0.000000 14 N 8.211416 3.061934 2.266130 0.000000 15 N 6.567256 2.323919 4.047242 3.717239 0.000000 16 N 6.412228 4.169690 2.464103 3.593094 2.415748 17 C 5.712028 7.229526 3.965980 5.925761 5.534478 18 C 7.918720 6.060304 1.459151 3.649114 5.223745 19 C 6.871515 7.509219 3.453841 5.602103 6.140661 20 C 8.205948 7.930331 3.666783 5.932611 6.530570 21 C 8.440581 6.747869 2.519570 4.713651 5.533005 22 C 7.151947 1.352498 3.528816 2.555448 1.346627 23 C 6.974345 3.648906 1.386887 2.301894 2.683708 24 C 7.365457 2.418804 2.208707 1.385709 2.375500 25 C 8.308784 4.273418 1.386269 1.308009 4.431998 26 C 6.196542 3.538815 3.569018 4.027869 1.340169 27 H 2.290250 7.118040 6.488049 7.416253 5.317491 28 H 2.625181 5.828807 5.851434 5.961418 5.122475 29 H 3.435312 9.259329 7.917826 8.606031 8.424839 30 H 9.320355 9.670768 5.176864 7.374171 8.411812 31 H 7.889406 1.009218 5.521364 4.067585 2.512419 32 H 8.426425 1.008841 4.733006 2.784432 3.242203 33 H 6.049560 8.154326 4.944451 6.959359 6.307728 34 H 5.708632 6.369809 3.500124 5.342811 4.546946 35 H 8.780387 6.586942 2.038901 3.835130 6.060324 36 H 7.040821 8.418101 4.337715 6.406512 7.120281 37 H 8.315563 8.409654 4.461946 6.703164 6.776300 38 H 9.526143 7.232289 3.079091 5.071037 6.187487 39 H 8.077175 6.212277 2.610248 4.642215 4.756895 40 H 9.034781 5.186739 2.148244 2.125481 5.511758 41 H 5.998782 4.380339 4.490643 5.115686 2.057618 16 17 18 19 20 16 N 0.000000 17 C 3.371502 0.000000 18 C 3.163742 3.312625 0.000000 19 C 3.838518 1.521294 2.348834 0.000000 20 C 4.124019 2.547321 2.395695 1.544596 0.000000 21 C 3.246381 3.183930 1.540176 2.383194 1.526929 22 C 2.817900 5.927220 4.903502 6.237717 6.636371 23 C 1.342552 3.960841 2.574357 3.977868 4.283718 24 C 2.441693 5.250338 3.644089 5.257744 5.616657 25 C 3.524895 5.233789 2.520882 4.637010 4.893381 26 C 1.338187 4.355986 4.465131 5.065034 5.404660 27 H 4.793226 4.136885 6.665298 5.536407 6.626212 28 H 5.163546 5.291468 6.393450 6.052314 7.399673 29 H 7.695491 6.101698 7.837726 6.652942 8.190878 30 H 6.023232 3.865346 3.732429 2.636978 1.957701 31 H 4.723854 7.801256 6.926885 8.229048 8.668898 32 H 4.779431 7.718542 6.188978 7.828725 8.248270 33 H 4.162778 1.096111 4.179611 2.155108 2.793011 34 H 2.376307 1.094474 3.180589 2.171670 2.827502 35 H 4.168101 4.246248 1.095811 3.047471 2.944236 36 H 4.881129 2.145058 3.157845 1.097582 2.194148 37 H 4.380304 2.640817 3.351627 2.208200 1.100304 38 H 4.055122 4.234915 2.197415 3.326558 2.170486 39 H 2.480786 3.098350 2.180529 2.831288 2.169595 40 H 4.513857 5.782147 2.779385 4.936291 5.133041 41 H 2.059531 4.446841 5.192329 5.404038 5.714849 21 22 23 24 25 21 C 0.000000 22 C 5.497678 0.000000 23 C 3.170677 2.385833 0.000000 24 C 4.428806 1.410533 1.397803 0.000000 25 C 3.732406 3.511459 2.206150 2.116511 0.000000 26 C 4.546453 2.304606 2.219147 2.662195 4.355316 27 H 6.840062 6.165728 5.682888 6.357663 7.416948 28 H 7.283615 5.269716 5.264294 5.345484 6.179331 29 H 8.689272 8.555638 7.813992 8.252342 8.368006 30 H 3.222665 8.419668 6.038910 7.292236 6.185054 31 H 7.524150 2.044193 4.429891 3.322958 5.261173 32 H 7.023005 2.055528 4.007831 2.633164 4.085223 33 H 3.731443 6.834661 4.909642 6.232454 6.253351 34 H 2.960163 5.041957 3.189393 4.490960 4.812571 35 H 2.195941 5.554999 3.377173 4.194568 2.548940 36 H 3.307946 7.182928 4.964327 6.176809 5.385114 37 H 2.191282 7.078245 4.829928 6.211782 5.765963 38 H 1.092418 6.056810 3.846270 4.952458 4.056162 39 H 1.091353 4.918058 2.751185 4.061094 3.914547 40 H 4.073272 4.546391 3.234831 3.174667 1.083727 41 H 5.044049 3.267678 3.208041 3.750558 5.391651 26 27 28 29 30 26 C 0.000000 27 H 4.604356 0.000000 28 H 5.049093 3.419070 0.000000 29 H 7.997682 4.890877 3.625210 0.000000 30 H 7.316629 7.963330 8.620970 8.681383 0.000000 31 H 3.844978 7.209983 6.057954 9.610788 10.461124 32 H 4.355550 7.850987 6.219996 9.537848 9.889401 33 H 5.052235 4.338441 6.054943 6.533124 3.854093 34 H 3.315034 3.925833 5.144439 6.589350 4.510778 35 H 5.430475 7.666345 7.115762 8.374695 3.785230 36 H 6.071648 5.928869 6.362838 6.348229 2.375112 37 H 5.545057 6.542077 7.815284 8.582993 2.371885 38 H 5.291413 7.905982 8.302344 9.718420 3.420465 39 H 3.689268 6.311657 7.031595 8.759182 4.066265 40 H 5.419541 8.250050 6.858090 8.721637 6.124637 41 H 1.088663 4.179106 5.318046 8.151989 7.628339 31 32 33 34 35 31 H 0.000000 32 H 1.751140 0.000000 33 H 8.671418 8.697916 0.000000 34 H 6.898597 6.932017 1.799874 0.000000 35 H 7.516790 6.559763 5.066495 4.240508 0.000000 36 H 9.147299 8.691575 2.495834 3.064794 3.603106 37 H 9.066305 8.830655 2.480260 2.862039 3.988709 38 H 8.035415 7.433309 4.681668 4.017872 2.396700 39 H 6.897609 6.619023 3.607795 2.530339 3.045511 40 H 6.190812 4.854404 6.781167 5.521939 2.357100 41 H 4.494309 5.274942 4.942831 3.391133 6.219517 36 37 38 39 40 36 H 0.000000 37 H 2.778537 0.000000 38 H 4.115440 2.716364 0.000000 39 H 3.881970 2.407691 1.783729 0.000000 40 H 5.532976 6.106744 4.230059 4.499920 0.000000 41 H 6.383189 5.653467 5.812687 4.090067 6.439892 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.544447 0.982832 0.806893 2 15 0 3.895295 -1.087363 -0.724698 3 8 0 3.486634 0.464567 -0.439527 4 8 0 1.234267 1.400192 -0.002539 5 8 0 2.084100 -0.380262 1.542686 6 8 0 5.005899 -0.896048 -1.860300 7 8 0 2.601755 -1.672417 -1.494077 8 8 0 -2.472591 4.462977 -0.449443 9 8 0 -1.343267 1.751240 -1.200053 10 8 0 3.200774 2.009935 1.635022 11 8 0 4.328345 -1.852268 0.462508 12 7 0 -3.069250 -4.433210 0.194251 13 7 0 -2.973531 0.087348 -0.787157 14 7 0 -3.642257 -1.954028 -1.508912 15 7 0 -2.026252 -2.979832 1.677642 16 7 0 -1.899867 -0.593506 1.323646 17 6 0 0.140248 2.023071 0.724914 18 6 0 -2.708523 1.518640 -0.888633 19 6 0 -0.765492 2.697149 -0.294688 20 6 0 -1.961212 3.417441 0.366530 21 6 0 -3.013508 2.311408 0.396141 22 6 0 -2.699777 -3.175724 0.528122 23 6 0 -2.563275 -0.819589 0.178560 24 6 0 -2.995685 -2.064161 -0.288254 25 6 0 -3.587637 -0.673482 -1.769883 26 6 0 -1.673685 -1.727134 1.997793 27 1 0 2.849373 -0.870266 1.909422 28 1 0 2.278519 -2.478675 -1.053209 29 1 0 4.733213 -0.281015 -2.565464 30 1 0 -1.769735 5.118202 -0.583914 31 1 0 -2.808076 -5.199238 0.797168 32 1 0 -3.553056 -4.608668 -0.673452 33 1 0 0.546882 2.773116 1.413057 34 1 0 -0.396360 1.246127 1.278343 35 1 0 -3.319801 1.861052 -1.731186 36 1 0 -0.167291 3.393224 -0.896620 37 1 0 -1.718284 3.782725 1.375600 38 1 0 -4.021030 2.733558 0.388055 39 1 0 -2.889034 1.681092 1.278331 40 1 0 -3.987549 -0.200283 -2.659051 41 1 0 -1.131841 -1.619435 2.935872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2172258 0.1285298 0.0959801 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2969.0889261546 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.73967303 A.U. after 12 cycles Convg = 0.4671D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002246225 RMS 0.000543828 Step number 16 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.65D-01 DXMaxT set to 8.69D-01 Eigenvalues --- 0.00152 0.00320 0.00433 0.00703 0.01275 Eigenvalues --- 0.01396 0.01806 0.02098 0.02187 0.02225 Eigenvalues --- 0.02338 0.02352 0.02381 0.02392 0.02549 Eigenvalues --- 0.02870 0.02891 0.02975 0.03283 0.03877 Eigenvalues --- 0.04045 0.04312 0.04916 0.05131 0.05255 Eigenvalues --- 0.05316 0.05404 0.05475 0.05515 0.05525 Eigenvalues --- 0.05649 0.05769 0.06015 0.06577 0.06794 Eigenvalues --- 0.06968 0.07606 0.08046 0.09427 0.11619 Eigenvalues --- 0.11768 0.13630 0.13973 0.14182 0.14680 Eigenvalues --- 0.14981 0.15115 0.15868 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16033 0.16209 Eigenvalues --- 0.16359 0.16755 0.17239 0.20308 0.21221 Eigenvalues --- 0.21365 0.21500 0.21914 0.22050 0.23032 Eigenvalues --- 0.23645 0.23870 0.24463 0.24844 0.24980 Eigenvalues --- 0.25009 0.25162 0.25676 0.26147 0.27483 Eigenvalues --- 0.28014 0.28940 0.32716 0.33900 0.34053 Eigenvalues --- 0.34265 0.34285 0.34406 0.34553 0.34604 Eigenvalues --- 0.38969 0.39494 0.39838 0.41843 0.43096 Eigenvalues --- 0.43496 0.44072 0.44672 0.49174 0.50445 Eigenvalues --- 0.50843 0.51098 0.51900 0.52745 0.53407 Eigenvalues --- 0.54101 0.56576 0.56879 0.60977 0.61101 Eigenvalues --- 0.62502 0.65072 0.77078 0.77263 0.80658 Eigenvalues --- 0.91734 0.93507 0.95759 0.98102 0.99581 Eigenvalues --- 0.99919 1.022581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.328 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.47927 -1.07515 -1.49636 1.02827 0.18616 DIIS coeff's: -0.09989 -0.02230 Cosine: 0.886 > 0.500 Length: 1.292 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.19243801 RMS(Int)= 0.00864826 Iteration 2 RMS(Cart)= 0.01993118 RMS(Int)= 0.00027476 Iteration 3 RMS(Cart)= 0.00030457 RMS(Int)= 0.00006055 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11081 -0.00100 0.00705 0.00076 0.00781 3.11862 R2 3.01525 -0.00167 0.00260 -0.00338 -0.00079 3.01446 R3 3.05373 -0.00204 0.00381 -0.00524 -0.00142 3.05230 R4 2.78470 -0.00072 0.00084 -0.00035 0.00049 2.78519 R5 3.08020 -0.00131 -0.00060 -0.00446 -0.00506 3.07515 R6 3.02334 -0.00152 -0.00098 -0.00625 -0.00723 3.01611 R7 3.05147 -0.00212 0.00569 -0.00360 0.00210 3.05357 R8 2.79147 -0.00081 0.00258 0.00113 0.00371 2.79519 R9 2.74761 -0.00091 0.00056 -0.00167 -0.00111 2.74650 R10 1.85178 -0.00177 0.00485 -0.00030 0.00455 1.85633 R11 1.84176 -0.00214 0.00182 -0.00284 -0.00102 1.84074 R12 1.84081 -0.00225 0.00165 -0.00307 -0.00142 1.83939 R13 2.68612 0.00041 -0.00584 0.00290 -0.00294 2.68317 R14 1.83353 -0.00006 -0.00004 -0.00016 -0.00019 1.83334 R15 2.68248 0.00211 -0.00421 0.00125 -0.00292 2.67956 R16 2.70452 0.00066 -0.00063 0.00079 0.00020 2.70472 R17 2.55585 -0.00039 -0.00002 -0.00099 -0.00101 2.55484 R18 1.90715 -0.00084 0.00057 -0.00144 -0.00087 1.90628 R19 1.90643 -0.00086 0.00063 -0.00145 -0.00082 1.90561 R20 2.75740 -0.00109 0.00401 -0.00117 0.00284 2.76023 R21 2.62084 -0.00046 -0.00103 -0.00033 -0.00132 2.61952 R22 2.61967 -0.00039 -0.00039 -0.00111 -0.00144 2.61823 R23 2.61861 -0.00071 0.00052 -0.00170 -0.00124 2.61737 R24 2.47178 -0.00003 0.00020 0.00039 0.00058 2.47236 R25 2.54476 -0.00021 0.00042 -0.00092 -0.00050 2.54425 R26 2.53255 0.00023 0.00006 -0.00021 -0.00015 2.53240 R27 2.53705 -0.00016 -0.00028 0.00123 0.00095 2.53801 R28 2.52881 -0.00033 -0.00019 0.00051 0.00032 2.52913 R29 2.87483 0.00111 -0.00252 0.00160 -0.00092 2.87391 R30 2.07135 -0.00005 -0.00039 -0.00090 -0.00128 2.07006 R31 2.06826 -0.00050 0.00003 0.00027 0.00029 2.06855 R32 2.91051 -0.00055 -0.00014 0.00008 -0.00008 2.91043 R33 2.07078 -0.00012 0.00087 -0.00067 0.00020 2.07098 R34 2.91886 0.00042 0.00514 -0.00081 0.00429 2.92316 R35 2.07413 -0.00012 0.00001 -0.00007 -0.00006 2.07407 R36 2.88548 0.00041 0.00431 -0.00207 0.00222 2.88770 R37 2.07927 -0.00029 0.00111 -0.00086 0.00026 2.07953 R38 2.06437 0.00001 0.00049 -0.00026 0.00023 2.06460 R39 2.06236 0.00025 -0.00029 -0.00030 -0.00059 2.06177 R40 2.66552 0.00010 -0.00030 0.00058 0.00027 2.66579 R41 2.64147 0.00012 -0.00016 0.00085 0.00066 2.64212 R42 2.04795 -0.00050 0.00054 -0.00125 -0.00071 2.04724 R43 2.05727 -0.00065 0.00058 -0.00132 -0.00073 2.05654 A1 1.73982 0.00037 -0.00597 -0.00332 -0.00928 1.73054 A2 1.81547 -0.00001 -0.00457 0.00217 -0.00240 1.81307 A3 1.97146 -0.00019 0.00793 0.00188 0.00980 1.98126 A4 1.79026 -0.00005 0.00527 -0.00103 0.00423 1.79449 A5 2.05838 -0.00011 -0.00141 -0.00325 -0.00465 2.05373 A6 2.04759 0.00005 -0.00236 0.00302 0.00066 2.04825 A7 1.75623 0.00033 0.00597 0.00239 0.00844 1.76467 A8 1.80029 0.00010 0.00864 0.00885 0.01756 1.81786 A9 2.01076 0.00011 -0.00775 -0.00336 -0.01113 1.99964 A10 1.83508 -0.00046 -0.01113 -0.00758 -0.01875 1.81633 A11 2.01405 -0.00051 0.00820 -0.00133 0.00683 2.02088 A12 2.01547 0.00044 -0.00316 0.00167 -0.00148 2.01398 A13 2.18429 -0.00055 -0.01254 -0.00208 -0.01461 2.16967 A14 2.06700 0.00017 -0.00688 0.00310 -0.00378 2.06321 A15 1.94951 -0.00005 -0.01057 -0.00252 -0.01309 1.93642 A16 1.97665 0.00003 0.00152 0.00462 0.00614 1.98279 A17 1.92843 -0.00010 -0.00154 -0.00024 -0.00178 1.92664 A18 1.89196 0.00009 0.00042 0.00115 0.00158 1.89353 A19 1.93670 -0.00008 0.00168 -0.00156 0.00047 1.93717 A20 2.08007 0.00008 0.00007 0.00073 0.00072 2.08079 A21 2.10021 -0.00004 0.00030 -0.00045 -0.00023 2.09999 A22 2.10125 -0.00003 0.00040 0.00009 0.00041 2.10166 A23 2.26030 -0.00032 0.00326 -0.00159 0.00128 2.26158 A24 2.17671 0.00026 -0.00104 0.00307 0.00162 2.17833 A25 1.83979 0.00008 0.00075 -0.00019 0.00041 1.84019 A26 1.80707 0.00011 -0.00005 -0.00009 -0.00014 1.80693 A27 2.06176 0.00007 0.00013 -0.00015 -0.00004 2.06172 A28 1.95039 0.00004 -0.00029 0.00054 0.00026 1.95065 A29 1.87809 0.00040 0.00553 -0.00016 0.00537 1.88345 A30 1.90510 -0.00041 0.00117 -0.00225 -0.00109 1.90401 A31 1.89419 -0.00042 -0.00499 0.00204 -0.00295 1.89125 A32 1.91605 0.00025 -0.00098 0.00290 0.00191 1.91797 A33 1.94072 0.00014 -0.00127 -0.00186 -0.00312 1.93759 A34 1.92857 0.00004 0.00065 -0.00070 -0.00003 1.92853 A35 1.92908 0.00017 0.00479 -0.00480 -0.00005 1.92902 A36 1.86410 0.00028 0.00022 0.00091 0.00131 1.86541 A37 1.89297 -0.00022 0.00041 0.00033 0.00072 1.89369 A38 1.99426 -0.00007 -0.00495 0.00485 -0.00013 1.99413 A39 1.83244 0.00032 -0.00323 0.00312 -0.00009 1.83235 A40 1.94990 -0.00049 0.00306 -0.00473 -0.00176 1.94814 A41 1.95140 0.00030 0.00424 -0.00496 -0.00067 1.95073 A42 1.84055 -0.00065 -0.00034 0.00378 0.00355 1.84410 A43 1.86738 0.00019 -0.00237 0.00125 -0.00115 1.86623 A44 1.96126 0.00075 -0.00605 0.00259 -0.00358 1.95768 A45 1.90083 -0.00088 0.00310 -0.00214 0.00099 1.90182 A46 1.94007 0.00030 0.00150 -0.00049 0.00101 1.94108 A47 1.95603 -0.00021 0.00358 -0.00145 0.00209 1.95812 A48 1.87129 -0.00094 0.00080 -0.00094 -0.00013 1.87116 A49 1.94088 0.00015 -0.00204 0.00222 0.00015 1.94102 A50 1.77625 0.00113 -0.00205 0.00153 -0.00043 1.77582 A51 1.95680 -0.00032 0.00036 -0.00185 -0.00136 1.95544 A52 1.95502 0.00024 -0.00074 0.00040 -0.00030 1.95472 A53 1.79281 -0.00033 -0.00194 0.00217 0.00033 1.79314 A54 1.95559 0.00009 0.00031 0.00196 0.00226 1.95784 A55 1.93310 -0.00020 -0.00032 -0.00225 -0.00262 1.93048 A56 1.93429 0.00052 -0.00224 0.00449 0.00224 1.93653 A57 1.93417 0.00014 0.00460 -0.00643 -0.00181 1.93236 A58 1.91173 -0.00020 -0.00047 0.00002 -0.00039 1.91134 A59 2.07442 0.00010 0.00030 -0.00027 0.00003 2.07445 A60 2.13235 -0.00007 0.00011 -0.00047 -0.00036 2.13199 A61 2.07641 -0.00002 -0.00041 0.00075 0.00033 2.07674 A62 2.25229 -0.00005 -0.00022 0.00111 0.00085 2.25314 A63 1.83195 -0.00003 -0.00014 0.00002 -0.00004 1.83192 A64 2.19894 0.00009 0.00032 -0.00110 -0.00081 2.19813 A65 2.30548 0.00018 -0.00004 -0.00007 -0.00011 2.30537 A66 1.94740 -0.00005 -0.00016 0.00006 -0.00012 1.94728 A67 2.03026 -0.00013 0.00016 0.00002 0.00018 2.03044 A68 1.99805 -0.00008 -0.00060 0.00069 0.00016 1.99821 A69 2.10071 0.00010 0.00096 0.00002 0.00090 2.10161 A70 2.18433 -0.00001 -0.00043 -0.00048 -0.00098 2.18335 A71 2.24854 -0.00005 0.00006 0.00010 0.00014 2.24868 A72 2.01446 0.00001 0.00082 -0.00137 -0.00055 2.01391 A73 2.02018 0.00004 -0.00089 0.00130 0.00040 2.02058 D1 -1.91149 0.00019 -0.10417 -0.07866 -0.18286 -2.09435 D2 -0.06705 0.00025 -0.10158 -0.08023 -0.18179 -0.24884 D3 2.17180 0.00018 -0.10272 -0.07358 -0.17629 1.99551 D4 -3.06411 0.00028 0.08407 0.06095 0.14500 -2.91911 D5 1.35421 0.00021 0.08928 0.05987 0.14915 1.50337 D6 -0.92484 0.00026 0.08886 0.05911 0.14798 -0.77686 D7 1.09788 -0.00050 -0.00996 -0.01625 -0.02620 1.07168 D8 2.90418 -0.00012 -0.01602 -0.01949 -0.03552 2.86866 D9 -1.09340 -0.00027 -0.01506 -0.02252 -0.03758 -1.13098 D10 -2.96377 0.00120 0.11623 0.08943 0.20574 -2.75803 D11 1.42632 0.00156 0.12387 0.09431 0.21811 1.64443 D12 -0.78574 0.00085 0.12629 0.08760 0.21388 -0.57186 D13 -0.81829 0.00004 0.00796 0.00467 0.01272 -0.80557 D14 1.04730 0.00013 0.01622 0.01287 0.02905 1.07635 D15 -2.99407 -0.00004 0.00884 0.00789 0.01669 -2.97739 D16 -2.21258 0.00038 0.11810 0.08505 0.20306 -2.00952 D17 2.23745 0.00013 0.11213 0.08181 0.19406 2.43152 D18 -0.00351 0.00087 0.11277 0.08860 0.20133 0.19782 D19 2.84159 0.00010 -0.03005 -0.01767 -0.04771 2.79387 D20 0.76316 -0.00020 -0.03269 -0.01979 -0.05249 0.71068 D21 -1.33979 0.00025 -0.03121 -0.01883 -0.05004 -1.38983 D22 -1.06789 0.00026 -0.00005 -0.00474 -0.00477 -1.07266 D23 -3.00281 -0.00045 0.00016 -0.00533 -0.00520 -3.00801 D24 1.13778 -0.00022 0.00173 -0.00658 -0.00483 1.13295 D25 -2.25417 -0.00031 -0.01024 -0.00857 -0.01878 -2.27296 D26 -0.07511 -0.00010 -0.01322 -0.00498 -0.01810 -0.09321 D27 2.02898 -0.00065 -0.00918 -0.00991 -0.01905 2.00993 D28 1.82743 0.00118 0.00479 0.01284 0.01773 1.84516 D29 -0.30902 0.00052 0.00999 0.01010 0.02020 -0.28882 D30 -2.37600 0.00040 0.00957 0.00818 0.01783 -2.35818 D31 -0.03311 0.00008 0.00436 0.00464 0.00901 -0.02411 D32 3.10753 0.00010 0.00453 0.00706 0.01159 3.11912 D33 -3.11318 0.00001 -0.00895 -0.00214 -0.01109 -3.12427 D34 0.02746 0.00004 -0.00879 0.00029 -0.00850 0.01896 D35 1.22095 0.00043 0.01219 -0.01064 0.00159 1.22254 D36 -0.88201 -0.00001 0.01164 -0.01164 0.00002 -0.88199 D37 -3.02437 0.00042 0.01324 -0.01087 0.00236 -3.02200 D38 -1.78119 0.00022 -0.01637 -0.02456 -0.04093 -1.82212 D39 2.39904 -0.00022 -0.01692 -0.02556 -0.04250 2.35653 D40 0.25668 0.00022 -0.01533 -0.02479 -0.04016 0.21652 D41 0.09779 0.00024 -0.02170 -0.00984 -0.03156 0.06623 D42 -3.04719 0.00018 -0.02811 -0.00271 -0.03088 -3.07807 D43 3.12058 0.00044 0.00242 0.00226 0.00471 3.12529 D44 -0.02440 0.00038 -0.00398 0.00939 0.00539 -0.01901 D45 3.06296 -0.00052 0.02776 -0.00428 0.02341 3.08636 D46 -0.09264 0.00002 0.02086 0.01246 0.03327 -0.05938 D47 0.03285 -0.00065 0.00462 -0.01524 -0.01061 0.02224 D48 -3.12275 -0.00011 -0.00228 0.00150 -0.00075 -3.12351 D49 -3.12269 -0.00030 0.00609 -0.00768 -0.00157 -3.12426 D50 0.00822 -0.00034 0.00024 -0.00704 -0.00679 0.00143 D51 -0.02538 0.00061 -0.00300 0.01372 0.01070 -0.01468 D52 3.13100 0.00004 0.00428 -0.00396 0.00029 3.13129 D53 -3.13536 0.00008 0.00016 -0.00191 -0.00175 -3.13711 D54 0.00715 0.00005 0.00001 -0.00426 -0.00425 0.00291 D55 0.00258 -0.00018 0.00025 -0.00620 -0.00595 -0.00337 D56 3.14105 0.00015 -0.00365 0.00703 0.00338 -3.13875 D57 -3.13611 -0.00004 0.00077 -0.00553 -0.00478 -3.14088 D58 0.00954 0.00003 0.00845 -0.01405 -0.00560 0.00394 D59 -0.01059 0.00013 -0.00417 0.01475 0.01057 -0.00002 D60 3.13412 -0.00020 -0.00027 0.00149 0.00122 3.13534 D61 1.09131 0.00004 -0.00132 -0.01041 -0.01176 1.07955 D62 -3.12602 -0.00008 -0.00291 -0.00722 -0.01012 -3.13614 D63 -0.96856 0.00019 -0.00298 -0.00761 -0.01057 -0.97912 D64 -3.12047 -0.00008 0.00277 -0.01158 -0.00885 -3.12932 D65 -1.05461 -0.00020 0.00118 -0.00840 -0.00721 -1.06182 D66 1.10285 0.00007 0.00111 -0.00879 -0.00765 1.09520 D67 -0.98089 0.00023 0.00208 -0.01172 -0.00968 -0.99056 D68 1.08498 0.00011 0.00049 -0.00853 -0.00804 1.07694 D69 -3.04075 0.00038 0.00042 -0.00893 -0.00848 -3.04923 D70 0.42836 -0.00038 0.01060 -0.00208 0.00852 0.43688 D71 2.50514 0.00008 0.00698 0.00545 0.01246 2.51759 D72 -1.63766 -0.00027 0.00641 0.00524 0.01165 -1.62601 D73 2.56713 -0.00001 0.01372 -0.00441 0.00932 2.57645 D74 -1.63928 0.00045 0.01010 0.00313 0.01326 -1.62602 D75 0.50111 0.00011 0.00953 0.00291 0.01246 0.51356 D76 -1.63893 -0.00001 0.00824 -0.00040 0.00782 -1.63110 D77 0.43785 0.00045 0.00463 0.00713 0.01176 0.44961 D78 2.57824 0.00011 0.00405 0.00692 0.01096 2.58919 D79 -1.43335 0.00013 -0.00514 -0.00985 -0.01498 -1.44833 D80 0.56074 -0.00044 -0.00388 -0.01071 -0.01450 0.54624 D81 2.65282 0.00036 -0.00555 -0.01021 -0.01575 2.63707 D82 2.71973 -0.00024 -0.00663 -0.00776 -0.01438 2.70534 D83 -1.56936 -0.00081 -0.00537 -0.00862 -0.01391 -1.58328 D84 0.52272 -0.00002 -0.00704 -0.00812 -0.01516 0.50756 D85 0.58432 0.00015 -0.00737 -0.00649 -0.01384 0.57048 D86 2.57842 -0.00042 -0.00612 -0.00735 -0.01337 2.56505 D87 -1.61269 0.00037 -0.00778 -0.00685 -0.01462 -1.62730 D88 1.46954 0.00013 -0.00010 0.00672 0.00662 1.47615 D89 -0.62207 -0.00003 0.00168 0.00104 0.00271 -0.61936 D90 -2.74838 -0.00023 0.00054 0.00234 0.00291 -2.74547 D91 -0.58651 0.00022 -0.00344 0.00801 0.00453 -0.58199 D92 -2.67812 0.00007 -0.00166 0.00233 0.00062 -2.67750 D93 1.47876 -0.00013 -0.00280 0.00363 0.00082 1.47958 D94 -2.67985 -0.00017 -0.00262 0.00910 0.00652 -2.67333 D95 1.51173 -0.00033 -0.00083 0.00342 0.00261 1.51435 D96 -0.61457 -0.00053 -0.00197 0.00471 0.00282 -0.61176 D97 -0.01775 0.00001 -0.00253 0.00259 0.00005 -0.01770 D98 3.13493 0.00005 0.00354 0.00193 0.00547 3.14040 D99 3.12289 0.00003 -0.00237 0.00501 0.00264 3.12553 D100 -0.00762 0.00008 0.00370 0.00436 0.00806 0.00044 D101 0.01086 -0.00004 0.00245 -0.00176 0.00069 0.01155 D102 -3.13958 -0.00007 -0.00240 -0.00124 -0.00363 3.13998 D103 -3.13399 -0.00009 -0.00374 0.00509 0.00136 -3.13263 D104 -0.00124 -0.00012 -0.00859 0.00561 -0.00297 -0.00421 Item Value Threshold Converged? Maximum Force 0.002246 0.002500 YES RMS Force 0.000544 0.001667 YES Maximum Displacement 1.092145 0.010000 NO RMS Displacement 0.197259 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.898164 0.000000 3 O 1.650304 1.627297 0.000000 4 O 1.595184 3.789935 2.470953 0.000000 5 O 1.615209 2.985447 2.571270 2.509306 0.000000 6 O 4.059441 1.596058 2.489231 4.883598 4.497315 7 O 3.653223 1.615878 2.558373 3.952328 3.479163 8 O 6.216719 8.534462 7.108305 4.834595 7.030363 9 O 4.446249 6.172645 5.061674 2.861520 4.934483 10 O 1.473860 3.884425 2.614752 2.626872 2.639889 11 O 3.263363 1.479149 2.614905 4.483937 2.790648 12 N 7.979129 8.412232 8.518085 7.321485 6.884657 13 N 5.863858 7.330921 6.586756 4.492596 5.709391 14 N 7.341420 8.155644 7.822368 6.163199 6.830641 15 N 6.245794 7.198273 7.102801 5.765945 5.072339 16 N 4.805572 6.523093 5.901598 3.953296 4.159631 17 C 2.617068 5.183135 3.852431 1.453387 3.289622 18 C 5.564819 7.358717 6.336330 4.046143 5.798945 19 C 3.879680 6.122951 4.764554 2.405187 4.651964 20 C 5.130910 7.580112 6.207710 3.799589 5.776860 21 C 5.741654 7.993217 6.824525 4.366288 6.007205 22 C 6.837035 7.605777 7.517591 6.118287 5.825956 23 C 5.531826 6.946965 6.376204 4.430439 5.019678 24 C 6.533845 7.500108 7.189497 5.528598 5.829335 25 C 6.937293 8.012140 7.446611 5.579867 6.706869 26 C 5.255567 6.665127 6.318942 4.748331 4.219082 27 H 2.169894 2.749542 2.753560 3.375350 0.982326 28 H 3.941714 2.157407 3.175150 4.256210 3.349484 29 H 4.228419 2.177462 2.580739 4.791607 4.906614 30 H 6.110340 8.429297 6.924508 4.824179 7.116510 31 H 8.345017 8.660765 8.892583 7.855969 7.108129 32 H 8.562748 8.888246 8.995195 7.787649 7.572404 33 H 2.724914 5.544075 4.103665 2.086570 3.605585 34 H 3.007309 5.467153 4.360802 2.076730 3.117729 35 H 6.460446 8.105988 7.085369 4.892085 6.789085 36 H 3.992038 6.079094 4.618510 2.606197 5.069437 37 H 5.111827 7.793284 6.377861 4.033576 5.752590 38 H 6.818354 9.075909 7.897280 5.440156 7.083611 39 H 5.517394 7.832002 6.753702 4.326809 5.540091 40 H 7.560068 8.581223 7.958710 6.111356 7.501177 41 H 5.070570 6.613127 6.273387 4.852644 3.917186 6 7 8 9 10 6 O 0.000000 7 O 2.532243 0.000000 8 O 9.371819 8.410639 0.000000 9 O 7.158398 5.692516 3.046870 0.000000 10 O 4.765607 4.954675 6.440913 5.326031 0.000000 11 O 2.605643 2.617024 9.317534 7.018226 4.016320 12 N 9.813643 7.356083 8.942419 6.587852 9.189323 13 N 8.545442 6.546071 4.422251 2.365686 6.887895 14 N 9.379073 7.035635 6.607846 4.392013 8.555405 15 N 8.734537 6.521727 7.763587 5.587914 7.280272 16 N 7.989027 6.065370 5.402852 3.480496 5.712705 17 C 6.309620 5.326599 3.758715 2.444569 3.124284 18 C 8.447503 6.778037 2.990866 1.417964 6.399176 19 C 7.080564 6.020044 2.463330 1.431278 4.408552 20 C 8.581829 7.501292 1.419873 2.374138 5.414036 21 C 9.144259 7.671407 2.373826 2.377154 6.270870 22 C 9.053573 6.682916 7.710183 5.408454 7.995109 23 C 8.318995 6.210247 5.328147 3.163528 6.585669 24 C 8.861817 6.536280 6.554020 4.271355 7.703273 25 C 9.157095 6.992671 5.418098 3.371103 8.073234 26 C 8.215298 6.208304 6.717448 4.736758 6.169640 27 H 4.226127 3.507201 7.974146 5.892854 2.919190 28 H 3.295605 0.973364 8.703217 5.887498 5.283301 29 H 0.974079 2.754052 8.984503 6.842685 4.951811 30 H 9.140457 8.436392 0.970160 3.468903 6.188218 31 H 10.088863 7.666388 9.752480 7.397232 9.520959 32 H 10.211094 7.706991 9.138252 6.775118 9.825007 33 H 6.582556 5.967740 3.922405 3.382805 2.666185 34 H 6.772239 5.494141 4.191649 2.701058 3.618520 35 H 9.081249 7.429895 3.021035 2.048862 7.292342 36 H 6.812951 6.068181 2.581309 2.041547 4.399489 37 H 8.829088 7.911440 2.087512 3.302305 5.126587 38 H 10.206074 8.716322 2.469330 3.268406 7.285597 39 H 9.109218 7.566184 3.298947 2.914324 6.031078 40 H 9.600135 7.522551 5.374071 3.616198 8.674571 41 H 8.194558 6.398218 7.105769 5.335246 5.802963 11 12 13 14 15 11 O 0.000000 12 N 8.435770 0.000000 13 N 7.926188 4.625982 0.000000 14 N 8.663371 3.060831 2.265856 0.000000 15 N 7.052670 2.323251 4.047247 3.716639 0.000000 16 N 6.678042 4.169168 2.464426 3.592943 2.415910 17 C 5.704264 7.293370 3.990044 5.975440 5.593029 18 C 8.079383 6.062387 1.460652 3.651560 5.226606 19 C 6.879565 7.541588 3.462006 5.626715 6.170578 20 C 8.219496 7.939021 3.672034 5.936157 6.544986 21 C 8.553929 6.739158 2.520675 4.701975 5.533496 22 C 7.673506 1.351964 3.528620 2.554918 1.346360 23 C 7.304444 3.648787 1.386191 2.301545 2.684494 24 C 7.816690 2.418224 2.208404 1.385051 2.375630 25 C 8.667762 4.272646 1.385506 1.308316 4.431766 26 C 6.559652 3.538035 3.569245 4.027415 1.340088 27 H 2.101047 7.384715 6.631327 7.609919 5.603688 28 H 2.632785 6.643136 6.401424 6.676513 5.850977 29 H 3.439601 10.007165 8.380765 9.280083 9.010811 30 H 9.260193 9.685104 5.185658 7.383637 8.430339 31 H 8.522355 1.008760 5.520584 4.066320 2.512159 32 H 9.037944 1.008405 4.731418 2.782816 3.241149 33 H 5.956703 8.223902 4.970694 7.008269 6.377273 34 H 5.785995 6.439286 3.533626 5.400510 4.610791 35 H 8.937887 6.585926 2.040189 3.834024 6.061616 36 H 6.988757 8.453360 4.339565 6.429003 7.153617 37 H 8.285086 8.414784 4.465502 6.703097 6.788587 38 H 9.644843 7.204349 3.075927 5.041637 6.175113 39 H 8.212311 6.202261 2.611295 4.630043 4.755787 40 H 9.367783 5.185088 2.147790 2.124900 5.511072 41 H 6.303542 4.378939 4.490873 5.114863 2.056879 16 17 18 19 20 16 N 0.000000 17 C 3.404107 0.000000 18 C 3.165693 3.320657 0.000000 19 C 3.852859 1.520809 2.348031 0.000000 20 C 4.140217 2.545754 2.396891 1.546867 0.000000 21 C 3.259325 3.191879 1.540131 2.385456 1.528106 22 C 2.817891 5.987153 4.906197 6.268011 6.646997 23 C 1.343057 4.000024 2.575872 3.995451 4.293703 24 C 2.441948 5.303590 3.646599 5.284217 5.624633 25 C 3.524738 5.271413 2.522620 4.654558 4.894362 26 C 1.338355 4.404430 4.467805 5.089270 5.421477 27 H 4.997354 4.220841 6.772414 5.599421 6.727893 28 H 5.716829 5.515365 6.825724 6.292130 7.698805 29 H 8.093974 6.216711 8.179826 6.798141 8.319937 30 H 6.040062 3.859888 3.739085 2.642590 1.957304 31 H 4.723627 7.869786 6.929387 8.264846 8.679390 32 H 4.778318 7.783446 6.190482 7.861730 8.254064 33 H 4.208237 1.095431 4.189090 2.155567 2.794893 34 H 2.418864 1.094630 3.193500 2.169125 2.818436 35 H 4.170896 4.247637 1.095916 3.039401 2.940253 36 H 4.894477 2.145340 3.150709 1.097550 2.196862 37 H 4.396342 2.632893 3.351309 2.209347 1.100439 38 H 4.065291 4.242063 2.199066 3.329833 2.173222 39 H 2.495897 3.107538 2.178365 2.832281 2.169099 40 H 4.513733 5.813487 2.781113 4.950023 5.130970 41 H 2.059617 4.488694 5.194972 5.425925 5.734597 21 22 23 24 25 21 C 0.000000 22 C 5.492817 0.000000 23 C 3.172678 2.386383 0.000000 24 C 4.422287 1.410677 1.398152 0.000000 25 C 3.720819 3.511245 2.205330 2.116104 0.000000 26 C 4.553528 2.304280 2.219898 2.662309 4.355144 27 H 6.980033 6.426658 5.875363 6.579284 7.575417 28 H 7.703336 6.051778 5.888378 6.080638 6.802241 29 H 8.941884 9.221717 8.313232 8.885759 8.953704 30 H 3.223413 8.435210 6.051815 7.305150 6.191950 31 H 7.515855 2.043758 4.430022 3.322462 5.260373 32 H 7.009819 2.054556 4.006935 2.631869 4.083958 33 H 3.745421 6.900776 4.953860 6.288345 6.288942 34 H 2.965185 5.108886 3.239084 4.552833 4.858168 35 H 2.194727 5.555264 3.377944 4.194430 2.547231 36 H 3.307199 7.215065 4.979024 6.202477 5.398126 37 H 2.192213 7.085766 4.837904 6.216499 5.763952 38 H 1.092538 6.035883 3.840511 4.930636 4.030393 39 H 1.091042 4.911643 2.752756 4.053229 3.903165 40 H 4.060132 4.545510 3.233862 3.173667 1.083352 41 H 5.055798 3.266754 3.208552 3.750270 5.391284 26 27 28 29 30 26 C 0.000000 27 H 4.871193 0.000000 28 H 5.673009 3.322127 0.000000 29 H 8.462050 4.808368 3.663308 0.000000 30 H 7.335948 8.019688 8.822230 8.709438 0.000000 31 H 3.844623 7.497529 6.870967 10.369970 10.477694 32 H 4.354310 8.105484 7.041331 10.332813 9.901613 33 H 5.114750 4.422518 6.206719 6.518599 3.841326 34 H 3.369506 4.069868 5.489017 6.792617 4.499995 35 H 5.432797 7.756160 7.532105 8.720621 3.785351 36 H 6.098401 5.952597 6.499267 6.411547 2.382766 37 H 5.561061 6.653213 8.087586 8.643922 2.370094 38 H 5.290941 8.052386 8.740660 9.973126 3.421963 39 H 3.695683 6.481820 7.485922 9.022882 4.064842 40 H 5.419219 8.384713 7.431770 9.295593 6.128774 41 H 1.088274 4.456488 5.854705 8.533193 7.649914 31 32 33 34 35 31 H 0.000000 32 H 1.750568 0.000000 33 H 8.747663 8.766078 0.000000 34 H 6.970657 7.002386 1.799423 0.000000 35 H 7.516007 6.557409 5.066990 4.249890 0.000000 36 H 9.187982 8.727316 2.494574 3.063816 3.584471 37 H 9.073182 8.832253 2.479917 2.839868 3.985379 38 H 8.006931 7.398171 4.694568 4.021511 2.399399 39 H 6.887565 6.604532 3.627729 2.535128 3.044932 40 H 6.189109 4.852194 6.808710 5.560993 2.354899 41 H 4.493355 5.273141 5.004952 3.433631 6.222483 36 37 38 39 40 36 H 0.000000 37 H 2.785769 0.000000 38 H 4.115322 2.719967 0.000000 39 H 3.882453 2.406038 1.783330 0.000000 40 H 5.540813 6.102093 4.203008 4.487901 0.000000 41 H 6.409254 5.674167 5.820068 4.101964 6.439493 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.543071 0.781510 0.835023 2 15 0 4.160221 -1.077969 -0.690269 3 8 0 3.518903 0.396354 -0.438911 4 8 0 1.239759 1.227437 0.030573 5 8 0 2.115614 -0.652495 1.443143 6 8 0 5.401184 -0.717835 -1.627134 7 8 0 3.112600 -1.800023 -1.686357 8 8 0 -2.254016 4.543433 -0.382961 9 8 0 -1.299188 1.761021 -1.176626 10 8 0 3.143233 1.758268 1.761313 11 8 0 4.481733 -1.827380 0.543787 12 7 0 -3.575211 -4.287556 0.101745 13 7 0 -3.054458 0.216047 -0.818082 14 7 0 -3.921668 -1.741088 -1.560829 15 7 0 -2.398337 -2.960638 1.602329 16 7 0 -2.040279 -0.593667 1.276959 17 6 0 0.190121 1.924430 0.754999 18 6 0 -2.680718 1.626391 -0.887017 19 6 0 -0.668693 2.662010 -0.260519 20 6 0 -1.819440 3.448741 0.410029 21 6 0 -2.944826 2.415003 0.409263 22 6 0 -3.088993 -3.075752 0.452360 23 6 0 -2.729389 -0.738297 0.133276 24 6 0 -3.283478 -1.929126 -0.346036 25 6 0 -3.750790 -0.466652 -1.802293 26 6 0 -1.927544 -1.751771 1.938232 27 1 0 2.902944 -1.151006 1.753887 28 1 0 2.696694 -2.562251 -1.246508 29 1 0 5.178778 -0.104545 -2.350488 30 1 0 -1.510198 5.155943 -0.495990 31 1 0 -3.393222 -5.081976 0.696198 32 1 0 -4.082778 -4.401932 -0.762069 33 1 0 0.646939 2.640409 1.446852 34 1 0 -0.400041 1.183911 1.304139 35 1 0 -3.253595 2.030519 -1.729349 36 1 0 -0.027601 3.325484 -0.855010 37 1 0 -1.558855 3.773604 1.428619 38 1 0 -3.922771 2.902068 0.403659 39 1 0 -2.868533 1.760795 1.279070 40 1 0 -4.109550 0.054248 -2.681842 41 1 0 -1.374004 -1.710194 2.874290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2236361 0.1174013 0.0904868 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2942.0142343325 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74054183 A.U. after 14 cycles Convg = 0.6767D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003587803 RMS 0.000651963 Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 6.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00314 0.00399 0.00618 0.01260 Eigenvalues --- 0.01397 0.01794 0.02095 0.02195 0.02224 Eigenvalues --- 0.02335 0.02373 0.02378 0.02382 0.02539 Eigenvalues --- 0.02863 0.02890 0.02968 0.03239 0.03909 Eigenvalues --- 0.04044 0.04323 0.04892 0.05075 0.05252 Eigenvalues --- 0.05314 0.05408 0.05476 0.05513 0.05526 Eigenvalues --- 0.05638 0.05768 0.05985 0.06405 0.06697 Eigenvalues --- 0.06939 0.07575 0.08014 0.09434 0.11619 Eigenvalues --- 0.11778 0.13648 0.13990 0.14239 0.14735 Eigenvalues --- 0.14948 0.15038 0.15873 0.15991 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16034 0.16201 Eigenvalues --- 0.16529 0.16730 0.17325 0.20003 0.21219 Eigenvalues --- 0.21442 0.21511 0.21903 0.22038 0.22863 Eigenvalues --- 0.23651 0.23882 0.24457 0.24936 0.25004 Eigenvalues --- 0.25026 0.25296 0.25693 0.27373 0.27965 Eigenvalues --- 0.28338 0.29745 0.32869 0.33902 0.34054 Eigenvalues --- 0.34261 0.34278 0.34391 0.34556 0.34670 Eigenvalues --- 0.38913 0.39021 0.39760 0.41662 0.43170 Eigenvalues --- 0.44022 0.44291 0.45104 0.48508 0.50294 Eigenvalues --- 0.50844 0.51100 0.51674 0.52279 0.53332 Eigenvalues --- 0.53598 0.56431 0.56823 0.60466 0.61101 Eigenvalues --- 0.62294 0.65135 0.77094 0.77284 0.79532 Eigenvalues --- 0.91715 0.93541 0.96790 0.98187 0.99790 Eigenvalues --- 1.00349 1.023681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54516 0.68520 -0.92472 -1.94892 1.50570 DIIS coeff's: 0.13758 Cosine: 0.682 > 0.620 Length: 1.402 GDIIS step was calculated using 6 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.33582869 RMS(Int)= 0.02711759 Iteration 2 RMS(Cart)= 0.08492009 RMS(Int)= 0.00350446 Iteration 3 RMS(Cart)= 0.00495922 RMS(Int)= 0.00011614 Iteration 4 RMS(Cart)= 0.00002482 RMS(Int)= 0.00011398 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11862 0.00028 0.00636 0.00498 0.01134 3.12997 R2 3.01446 -0.00109 -0.00017 -0.00255 -0.00272 3.01174 R3 3.05230 -0.00359 0.00024 -0.00785 -0.00761 3.04469 R4 2.78519 -0.00063 0.00040 -0.00055 -0.00015 2.78504 R5 3.07515 0.00044 -0.00437 -0.00289 -0.00726 3.06789 R6 3.01611 -0.00032 -0.00500 -0.00598 -0.01099 3.00513 R7 3.05357 -0.00312 0.00303 -0.00436 -0.00133 3.05224 R8 2.79519 -0.00085 0.00254 0.00158 0.00412 2.79930 R9 2.74650 -0.00035 -0.00234 0.00019 -0.00215 2.74435 R10 1.85633 -0.00119 0.00328 0.00146 0.00474 1.86107 R11 1.84074 -0.00176 -0.00124 -0.00301 -0.00425 1.83649 R12 1.83939 -0.00123 -0.00170 -0.00213 -0.00383 1.83556 R13 2.68317 0.00126 -0.00531 0.00553 0.00023 2.68340 R14 1.83334 -0.00002 -0.00015 -0.00013 -0.00027 1.83306 R15 2.67956 0.00242 -0.00117 0.00473 0.00353 2.68309 R16 2.70472 0.00058 0.00018 0.00267 0.00288 2.70760 R17 2.55484 0.00010 -0.00093 -0.00054 -0.00147 2.55337 R18 1.90628 -0.00046 -0.00100 -0.00122 -0.00222 1.90406 R19 1.90561 -0.00049 -0.00092 -0.00130 -0.00221 1.90340 R20 2.76023 -0.00238 0.00046 -0.00367 -0.00321 2.75702 R21 2.61952 -0.00033 -0.00294 0.00092 -0.00193 2.61759 R22 2.61823 -0.00008 -0.00171 -0.00067 -0.00230 2.61593 R23 2.61737 -0.00011 -0.00092 -0.00136 -0.00240 2.61497 R24 2.47236 -0.00009 0.00087 0.00002 0.00087 2.47323 R25 2.54425 -0.00007 -0.00001 -0.00092 -0.00094 2.54331 R26 2.53240 0.00045 0.00072 -0.00006 0.00065 2.53305 R27 2.53801 -0.00057 0.00003 0.00041 0.00046 2.53847 R28 2.52913 -0.00058 -0.00055 0.00017 -0.00038 2.52874 R29 2.87391 0.00111 -0.00025 0.00265 0.00240 2.87631 R30 2.07006 0.00003 -0.00091 -0.00090 -0.00181 2.06826 R31 2.06855 -0.00048 -0.00029 -0.00073 -0.00102 2.06754 R32 2.91043 -0.00097 -0.00244 -0.00109 -0.00359 2.90684 R33 2.07098 -0.00002 0.00082 -0.00037 0.00045 2.07143 R34 2.92316 -0.00028 0.00659 -0.00260 0.00400 2.92716 R35 2.07407 -0.00004 -0.00024 0.00013 -0.00011 2.07395 R36 2.88770 -0.00016 0.00459 -0.00474 -0.00010 2.88760 R37 2.07953 -0.00038 0.00052 -0.00156 -0.00104 2.07849 R38 2.06460 -0.00013 0.00045 -0.00068 -0.00023 2.06437 R39 2.06177 0.00058 0.00034 0.00061 0.00096 2.06273 R40 2.66579 0.00000 0.00013 0.00043 0.00056 2.66635 R41 2.64212 -0.00014 0.00007 0.00059 0.00062 2.64275 R42 2.04724 -0.00024 -0.00075 -0.00096 -0.00171 2.04553 R43 2.05654 -0.00034 -0.00094 -0.00095 -0.00189 2.05465 A1 1.73054 -0.00001 -0.00548 -0.00812 -0.01360 1.71694 A2 1.81307 0.00043 -0.00392 0.00440 0.00050 1.81358 A3 1.98126 -0.00091 0.00884 -0.00289 0.00589 1.98715 A4 1.79449 0.00001 0.00507 0.00197 0.00705 1.80153 A5 2.05373 0.00004 -0.00359 -0.00362 -0.00722 2.04651 A6 2.04825 0.00047 -0.00185 0.00709 0.00523 2.05348 A7 1.76467 0.00090 0.00944 0.00954 0.01917 1.78384 A8 1.81786 -0.00104 0.01342 0.00516 0.01878 1.83664 A9 1.99964 0.00065 -0.00920 -0.00175 -0.01101 1.98863 A10 1.81633 0.00008 -0.01715 -0.00991 -0.02722 1.78911 A11 2.02088 -0.00103 0.00617 -0.00322 0.00280 2.02368 A12 2.01398 0.00045 -0.00137 0.00120 -0.00027 2.01371 A13 2.16967 0.00323 -0.01629 0.01835 0.00206 2.17174 A14 2.06321 0.00193 -0.00617 0.01318 0.00701 2.07022 A15 1.93642 -0.00011 -0.01123 -0.00817 -0.01939 1.91703 A16 1.98279 -0.00009 0.00493 0.00389 0.00882 1.99161 A17 1.92664 0.00059 -0.00072 0.00432 0.00360 1.93024 A18 1.89353 -0.00014 0.00126 -0.00066 0.00060 1.89413 A19 1.93717 -0.00021 0.00043 0.00021 0.00089 1.93806 A20 2.08079 0.00001 0.00070 0.00041 0.00089 2.08168 A21 2.09999 0.00003 0.00006 -0.00012 -0.00029 2.09970 A22 2.10166 -0.00004 0.00026 0.00005 0.00009 2.10174 A23 2.26158 -0.00134 -0.00331 -0.00098 -0.00500 2.25658 A24 2.17833 0.00089 0.00426 0.00187 0.00547 2.18380 A25 1.84019 0.00046 0.00225 -0.00006 0.00194 1.84213 A26 1.80693 0.00021 0.00080 -0.00009 0.00070 1.80763 A27 2.06172 0.00010 0.00085 -0.00033 0.00050 2.06222 A28 1.95065 -0.00029 -0.00101 0.00008 -0.00089 1.94976 A29 1.88345 -0.00098 0.00806 -0.00750 0.00055 1.88400 A30 1.90401 -0.00004 -0.00035 -0.00355 -0.00394 1.90007 A31 1.89125 0.00020 -0.00784 0.00636 -0.00148 1.88977 A32 1.91797 0.00058 0.00198 0.00670 0.00867 1.92664 A33 1.93759 0.00032 -0.00280 -0.00244 -0.00521 1.93238 A34 1.92853 -0.00011 0.00101 0.00018 0.00120 1.92974 A35 1.92902 0.00030 -0.00104 -0.00174 -0.00282 1.92620 A36 1.86541 0.00011 0.00033 -0.00167 -0.00119 1.86421 A37 1.89369 -0.00015 0.00351 0.00104 0.00454 1.89823 A38 1.99413 -0.00051 -0.00670 0.00545 -0.00121 1.99292 A39 1.83235 0.00052 0.00483 0.00122 0.00603 1.83837 A40 1.94814 -0.00026 -0.00056 -0.00445 -0.00506 1.94308 A41 1.95073 -0.00029 0.00080 -0.00645 -0.00559 1.94515 A42 1.84410 -0.00067 0.00141 0.00059 0.00212 1.84622 A43 1.86623 0.00049 -0.00168 0.00630 0.00458 1.87081 A44 1.95768 0.00139 -0.00411 0.01176 0.00755 1.96523 A45 1.90182 -0.00084 -0.00000 -0.00557 -0.00551 1.89632 A46 1.94108 -0.00010 0.00370 -0.00680 -0.00313 1.93795 A47 1.95812 -0.00040 0.00206 -0.00545 -0.00348 1.95463 A48 1.87116 -0.00068 -0.00254 -0.00160 -0.00416 1.86700 A49 1.94102 0.00023 -0.00460 0.00246 -0.00216 1.93886 A50 1.77582 0.00128 -0.00016 0.00463 0.00475 1.78058 A51 1.95544 -0.00038 0.00166 -0.00176 0.00004 1.95548 A52 1.95472 -0.00001 0.00365 0.00182 0.00549 1.96021 A53 1.79314 -0.00022 -0.00444 0.00166 -0.00259 1.79056 A54 1.95784 -0.00009 0.00412 0.00206 0.00616 1.96400 A55 1.93048 -0.00009 -0.00682 -0.00295 -0.00985 1.92063 A56 1.93653 0.00057 0.00638 0.00392 0.01022 1.94675 A57 1.93236 -0.00002 0.00252 -0.00563 -0.00305 1.92930 A58 1.91134 -0.00015 -0.00201 0.00079 -0.00112 1.91021 A59 2.07445 0.00022 0.00086 -0.00002 0.00085 2.07530 A60 2.13199 -0.00003 -0.00023 -0.00048 -0.00071 2.13128 A61 2.07674 -0.00019 -0.00063 0.00049 -0.00014 2.07660 A62 2.25314 -0.00044 -0.00111 0.00132 0.00011 2.25325 A63 1.83192 -0.00022 -0.00043 -0.00072 -0.00099 1.83092 A64 2.19813 0.00067 0.00149 -0.00061 0.00084 2.19896 A65 2.30537 0.00027 0.00109 -0.00038 0.00068 2.30605 A66 1.94728 0.00002 -0.00056 0.00059 -0.00001 1.94727 A67 2.03044 -0.00030 -0.00058 -0.00001 -0.00059 2.02985 A68 1.99821 -0.00046 -0.00201 0.00034 -0.00151 1.99670 A69 2.10161 0.00019 0.00254 -0.00056 0.00189 2.10351 A70 2.18335 0.00027 -0.00053 0.00024 -0.00038 2.18298 A71 2.24868 0.00000 -0.00013 0.00041 0.00028 2.24896 A72 2.01391 0.00006 0.00048 -0.00125 -0.00078 2.01313 A73 2.02058 -0.00006 -0.00037 0.00090 0.00051 2.02109 D1 -2.09435 -0.00012 -0.13324 -0.12102 -0.25427 -2.34862 D2 -0.24884 -0.00001 -0.13046 -0.12035 -0.25081 -0.49965 D3 1.99551 0.00031 -0.12987 -0.10990 -0.23975 1.75575 D4 -2.91911 0.00073 0.11773 0.09889 0.21656 -2.70255 D5 1.50337 0.00028 0.12220 0.09611 0.21831 1.72168 D6 -0.77686 -0.00039 0.12289 0.08747 0.21041 -0.56644 D7 1.07168 -0.00061 -0.02288 -0.02801 -0.05088 1.02081 D8 2.86866 -0.00049 -0.02831 -0.03481 -0.06314 2.80552 D9 -1.13098 -0.00007 -0.03006 -0.03267 -0.06273 -1.19371 D10 -2.75803 0.00077 0.18330 0.13273 0.31622 -2.44181 D11 1.64443 0.00069 0.19487 0.13873 0.33342 1.97785 D12 -0.57186 0.00048 0.19240 0.13442 0.32680 -0.24506 D13 -0.80557 0.00067 0.00984 0.01384 0.02391 -0.78166 D14 1.07635 -0.00013 0.02261 0.01963 0.04202 1.11838 D15 -2.97739 -0.00019 0.01113 0.01099 0.02210 -2.95529 D16 -2.00952 0.00058 0.16307 0.13449 0.29735 -1.71216 D17 2.43152 -0.00007 0.15380 0.12575 0.27984 2.71136 D18 0.19782 0.00091 0.16066 0.13703 0.29761 0.49543 D19 2.79387 0.00016 -0.03319 -0.02416 -0.05734 2.73653 D20 0.71068 0.00005 -0.03998 -0.02585 -0.06583 0.64485 D21 -1.38983 0.00009 -0.03633 -0.02776 -0.06410 -1.45393 D22 -1.07266 0.00039 -0.01280 -0.00907 -0.02180 -1.09446 D23 -3.00801 -0.00055 -0.01233 -0.01101 -0.02344 -3.03145 D24 1.13295 -0.00024 -0.01243 -0.01374 -0.02615 1.10680 D25 -2.27296 0.00036 -0.03186 -0.01580 -0.04762 -2.32057 D26 -0.09321 -0.00000 -0.04047 -0.01125 -0.05168 -0.14489 D27 2.00993 -0.00034 -0.03901 -0.01692 -0.05588 1.95405 D28 1.84516 0.00149 0.03232 0.02649 0.05888 1.90403 D29 -0.28882 0.00039 0.03597 0.01547 0.05153 -0.23729 D30 -2.35818 0.00060 0.03181 0.01996 0.05184 -2.30633 D31 -0.02411 0.00008 0.00909 0.00730 0.01640 -0.00771 D32 3.11912 0.00005 0.01086 0.00813 0.01899 3.13811 D33 -3.12427 0.00008 -0.01125 -0.00215 -0.01339 -3.13766 D34 0.01896 0.00005 -0.00947 -0.00132 -0.01080 0.00816 D35 1.22254 0.00020 0.00319 0.00544 0.00860 1.23114 D36 -0.88199 0.00020 0.00800 0.00508 0.01309 -0.86891 D37 -3.02200 0.00046 0.00942 0.00649 0.01591 -3.00610 D38 -1.82212 0.00018 -0.03546 -0.00762 -0.04310 -1.86522 D39 2.35653 0.00017 -0.03066 -0.00798 -0.03862 2.31792 D40 0.21652 0.00044 -0.02924 -0.00657 -0.03579 0.18073 D41 0.06623 0.00032 -0.02567 -0.00601 -0.03134 0.03489 D42 -3.07807 0.00020 -0.03248 -0.00645 -0.03855 -3.11662 D43 3.12529 0.00038 0.00759 0.00521 0.01279 3.13808 D44 -0.01901 0.00026 0.00078 0.00478 0.00558 -0.01343 D45 3.08636 -0.00040 0.02555 0.00894 0.03496 3.12132 D46 -0.05938 -0.00018 0.02653 0.01081 0.03769 -0.02169 D47 0.02224 -0.00032 -0.00470 -0.00143 -0.00617 0.01606 D48 -3.12351 -0.00010 -0.00372 0.00045 -0.00344 -3.12695 D49 -3.12426 -0.00025 0.00196 -0.01050 -0.00850 -3.13276 D50 0.00143 -0.00004 -0.00564 0.00579 0.00013 0.00156 D51 -0.01468 0.00023 0.00635 -0.00262 0.00377 -0.01091 D52 3.13129 -0.00001 0.00530 -0.00459 0.00088 3.13217 D53 -3.13711 0.00002 0.00026 -0.00449 -0.00426 -3.14137 D54 0.00291 0.00005 -0.00146 -0.00529 -0.00677 -0.00387 D55 -0.00337 0.00012 -0.00351 0.00749 0.00400 0.00063 D56 -3.13875 -0.00010 -0.00123 -0.00476 -0.00596 3.13847 D57 -3.14088 0.00008 -0.00272 -0.00533 -0.00804 3.13426 D58 0.00394 0.00022 0.00546 -0.00482 0.00057 0.00450 D59 -0.00002 -0.00025 0.00165 -0.00238 -0.00072 -0.00075 D60 3.13534 -0.00002 -0.00065 0.00990 0.00927 -3.13857 D61 1.07955 0.00022 0.01564 0.03338 0.04895 1.12849 D62 -3.13614 0.00010 0.01524 0.03768 0.05293 -3.08321 D63 -0.97912 0.00032 0.01704 0.03303 0.05011 -0.92902 D64 -3.12932 -0.00008 0.02104 0.02847 0.04947 -3.07985 D65 -1.06182 -0.00020 0.02064 0.03277 0.05345 -1.00837 D66 1.09520 0.00002 0.02244 0.02812 0.05062 1.14582 D67 -0.99056 0.00040 0.02182 0.03166 0.05341 -0.93715 D68 1.07694 0.00029 0.02142 0.03596 0.05739 1.13433 D69 -3.04923 0.00050 0.02323 0.03130 0.05457 -2.99466 D70 0.43688 -0.00043 0.02747 0.00283 0.03033 0.46721 D71 2.51759 0.00008 0.03444 0.00946 0.04395 2.56154 D72 -1.62601 -0.00025 0.02986 0.00981 0.03969 -1.58631 D73 2.57645 -0.00029 0.02216 0.00293 0.02509 2.60155 D74 -1.62602 0.00021 0.02912 0.00956 0.03872 -1.58731 D75 0.51356 -0.00011 0.02455 0.00991 0.03446 0.54803 D76 -1.63110 -0.00016 0.02329 0.00508 0.02838 -1.60272 D77 0.44961 0.00034 0.03026 0.01172 0.04200 0.49161 D78 2.58919 0.00002 0.02568 0.01206 0.03775 2.62694 D79 -1.44833 -0.00005 -0.01522 -0.01035 -0.02554 -1.47387 D80 0.54624 -0.00030 -0.01740 -0.01194 -0.02923 0.51701 D81 2.63707 0.00025 -0.01203 -0.00791 -0.01992 2.61715 D82 2.70534 -0.00006 -0.01481 -0.00969 -0.02451 2.68083 D83 -1.58328 -0.00032 -0.01699 -0.01128 -0.02820 -1.61147 D84 0.50756 0.00024 -0.01163 -0.00726 -0.01889 0.48867 D85 0.57048 0.00011 -0.01457 -0.00596 -0.02049 0.54999 D86 2.56505 -0.00015 -0.01675 -0.00755 -0.02417 2.54088 D87 -1.62730 0.00041 -0.01139 -0.00352 -0.01487 -1.64217 D88 1.47615 -0.00005 -0.00403 -0.00030 -0.00431 1.47184 D89 -0.61936 -0.00010 -0.00946 -0.00557 -0.01506 -0.63442 D90 -2.74547 -0.00029 -0.01316 -0.00540 -0.01852 -2.76398 D91 -0.58199 0.00007 -0.00524 0.00431 -0.00092 -0.58291 D92 -2.67750 0.00003 -0.01067 -0.00096 -0.01167 -2.68917 D93 1.47958 -0.00016 -0.01437 -0.00079 -0.01513 1.46445 D94 -2.67333 -0.00023 -0.00930 0.00282 -0.00641 -2.67974 D95 1.51435 -0.00027 -0.01472 -0.00245 -0.01716 1.49719 D96 -0.61176 -0.00046 -0.01843 -0.00228 -0.02062 -0.63238 D97 -0.01770 0.00019 -0.00232 0.01528 0.01291 -0.00479 D98 3.14040 -0.00003 0.00558 -0.00162 0.00396 -3.13883 D99 3.12553 0.00016 -0.00054 0.01612 0.01551 3.14104 D100 0.00044 -0.00006 0.00736 -0.00079 0.00655 0.00699 D101 0.01155 -0.00015 0.00298 -0.00674 -0.00375 0.00781 D102 3.13998 0.00003 -0.00332 0.00675 0.00340 -3.13980 D103 -3.13263 -0.00027 -0.00363 -0.00715 -0.01066 3.13989 D104 -0.00421 -0.00009 -0.00992 0.00633 -0.00351 -0.00772 Item Value Threshold Converged? Maximum Force 0.003588 0.002500 NO RMS Force 0.000652 0.001667 YES Maximum Displacement 1.938305 0.010000 NO RMS Displacement 0.396536 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.901673 0.000000 3 O 1.656307 1.623455 0.000000 4 O 1.593743 3.888162 2.460120 0.000000 5 O 1.611181 3.055081 2.573393 2.512053 0.000000 6 O 3.989827 1.590244 2.501238 4.953313 4.508223 7 O 3.858352 1.615175 2.573362 4.326645 3.772665 8 O 6.176938 8.492694 6.922424 4.821189 7.155337 9 O 4.472660 6.413377 5.083414 2.885707 5.013544 10 O 1.473779 3.784741 2.624848 2.619814 2.640502 11 O 3.178509 1.481327 2.604155 4.464800 2.744632 12 N 8.352494 9.621337 9.177483 7.558511 7.386558 13 N 6.028554 7.932918 6.836787 4.612956 6.000597 14 N 7.603956 9.058011 8.268457 6.346614 7.192019 15 N 6.617417 8.295954 7.718149 5.996988 5.647174 16 N 5.060445 7.259867 6.281859 4.122516 4.629014 17 C 2.620298 5.277714 3.807297 1.452246 3.427832 18 C 5.642931 7.721302 6.421740 4.108665 6.003624 19 C 3.870997 6.185116 4.671364 2.405792 4.749577 20 C 5.124439 7.642141 6.099848 3.804822 5.953431 21 C 5.801076 8.269831 6.851361 4.414386 6.266991 22 C 7.189757 8.711052 8.118269 6.346207 6.334411 23 C 5.774148 7.718262 6.756978 4.599709 5.421769 24 C 6.828112 8.451681 7.681429 5.728925 6.259852 25 C 7.134046 8.727141 7.765214 5.723022 7.000085 26 C 5.586104 7.590046 6.834730 4.953592 4.789758 27 H 2.154704 2.706405 2.716322 3.363729 0.984834 28 H 4.011010 2.157781 3.059776 4.423944 3.542390 29 H 4.194511 2.176227 2.595739 4.907703 4.950955 30 H 6.041545 8.267858 6.669576 4.798422 7.196284 31 H 8.750458 9.948111 9.610423 8.108582 7.647750 32 H 8.923724 10.088035 9.640231 8.020546 8.037335 33 H 2.704800 5.505332 3.988362 2.082018 3.748801 34 H 3.040447 5.707398 4.405091 2.074265 3.337736 35 H 6.507062 8.415677 7.119132 4.928950 6.952142 36 H 3.942856 5.972579 4.416014 2.579693 5.082391 37 H 5.094421 7.802610 6.243973 4.030451 5.958845 38 H 6.871520 9.344013 7.908399 5.486047 7.350914 39 H 5.595858 8.179215 6.831455 4.376728 5.853197 40 H 7.718195 9.205092 8.208851 6.228469 7.737588 41 H 5.409561 7.504741 6.788995 5.051121 4.534546 6 7 8 9 10 6 O 0.000000 7 O 2.500056 0.000000 8 O 9.174225 8.729910 0.000000 9 O 7.413034 6.305507 3.063691 0.000000 10 O 4.513383 5.047450 6.343926 5.306543 0.000000 11 O 2.604748 2.618003 9.245182 7.131220 3.855488 12 N 11.151570 9.114031 8.923510 6.602831 9.387000 13 N 9.170921 7.642334 4.409738 2.363491 6.927196 14 N 10.401392 8.469350 6.584003 4.412526 8.678200 15 N 9.844246 8.152378 7.754983 5.591288 7.454753 16 N 8.669221 7.311394 5.402269 3.464506 5.784842 17 C 6.290424 5.774730 3.758778 2.442244 3.051141 18 C 8.791297 7.581813 2.980618 1.419832 6.380165 19 C 7.059853 6.426163 2.462339 1.432800 4.359473 20 C 8.492727 7.959551 1.419994 2.378952 5.319193 21 C 9.309906 8.407430 2.370237 2.376013 6.202906 22 C 10.228269 8.344668 7.695957 5.418898 8.166358 23 C 9.096008 7.510567 5.318881 3.159168 6.667035 24 C 9.881784 8.039929 6.537712 4.281777 7.834206 25 C 9.963353 8.205330 5.394341 3.389377 8.150274 26 C 9.091516 7.644759 6.715130 4.729157 6.299480 27 H 4.128225 3.608106 8.070913 5.961450 2.930150 28 H 3.331491 0.971339 8.905486 6.280134 5.298593 29 H 0.971829 2.740848 8.779065 7.150050 4.734001 30 H 8.798007 8.592946 0.970014 3.501243 6.088789 31 H 11.509265 9.486729 9.734321 7.414255 9.744666 32 H 11.579759 9.451142 9.114312 6.794876 10.021424 33 H 6.361998 6.261622 3.912158 3.384333 2.562941 34 H 6.897027 6.144201 4.216795 2.670080 3.524591 35 H 9.391849 8.158716 2.985378 2.053916 7.257946 36 H 6.628164 6.220005 2.570487 2.046175 4.378691 37 H 8.627915 8.325270 2.085680 3.301979 4.997446 38 H 10.351557 9.456849 2.479242 3.280931 7.205388 39 H 9.329239 8.400321 3.298233 2.887629 5.951876 40 H 10.335549 8.604090 5.347015 3.640313 8.735152 41 H 8.998585 7.760942 7.108794 5.325153 5.935287 11 12 13 14 15 11 O 0.000000 12 N 9.504478 0.000000 13 N 8.384326 4.623720 0.000000 14 N 9.396463 3.059750 2.264101 0.000000 15 N 8.041088 2.322732 4.045395 3.715331 0.000000 16 N 7.291871 4.169252 2.463783 3.592553 2.416198 17 C 5.716334 7.413142 4.054943 6.068328 5.714337 18 C 8.325924 6.058390 1.458954 3.651059 5.220301 19 C 6.867721 7.591046 3.480687 5.662076 6.220238 20 C 8.231057 7.939358 3.673714 5.932590 6.550389 21 C 8.750782 6.710369 2.516667 4.680243 5.507319 22 C 8.638464 1.351186 3.527352 2.554418 1.345862 23 C 7.929388 3.647974 1.385168 2.300765 2.683825 24 C 8.610137 2.417335 2.207017 1.383783 2.375360 25 C 9.223340 4.272244 1.384289 1.308774 4.431283 26 C 7.379904 3.537860 3.567707 4.026319 1.340431 27 H 1.972625 8.021265 6.950476 8.034515 6.314828 28 H 2.682116 8.366327 7.335890 7.963032 7.481494 29 H 3.439276 11.358399 9.046194 10.348512 10.118490 30 H 9.088825 9.690702 5.186578 7.380641 8.443790 31 H 9.688071 1.007586 5.517918 4.064379 2.512295 32 H 10.082541 1.007234 4.728214 2.781329 3.239355 33 H 5.872741 8.325841 5.014607 7.079463 6.481799 34 H 5.926487 6.530823 3.594712 5.477038 4.706893 35 H 9.140527 6.588000 2.043468 3.839879 6.059817 36 H 6.842166 8.508993 4.344997 6.457056 7.214712 37 H 8.263676 8.422837 4.474958 6.705390 6.803596 38 H 9.841742 7.133933 3.059310 4.989120 6.111287 39 H 8.477706 6.167055 2.606447 4.607347 4.717452 40 H 9.838977 5.183481 2.147082 2.124332 5.509681 41 H 7.122044 4.377410 4.489127 5.112820 2.055870 16 17 18 19 20 16 N 0.000000 17 C 3.502290 0.000000 18 C 3.157732 3.352166 0.000000 19 C 3.886660 1.522079 2.351540 0.000000 20 C 4.149104 2.555016 2.392887 1.548985 0.000000 21 C 3.246235 3.223646 1.538232 2.391673 1.528053 22 C 2.818733 6.104807 4.902180 6.315996 6.649834 23 C 1.343299 4.092663 2.570375 4.028148 4.298076 24 C 2.442979 5.407784 3.643436 5.324584 5.625885 25 C 3.524688 5.344339 2.523625 4.678922 4.889824 26 C 1.338154 4.516979 4.460097 5.132609 5.429624 27 H 5.523772 4.343163 6.980092 5.674540 6.888656 28 H 6.887296 5.824377 7.456935 6.533565 8.042732 29 H 8.788638 6.219276 8.558739 6.799344 8.231864 30 H 6.054175 3.855375 3.739488 2.650558 1.957706 31 H 4.723900 7.997809 6.924752 8.319900 8.680377 32 H 4.777139 7.899650 6.186882 7.909328 8.251204 33 H 4.284673 1.094474 4.202926 2.162245 2.788546 34 H 2.513692 1.094093 3.226457 2.166098 2.850758 35 H 4.166737 4.258840 1.096153 3.022110 2.918382 36 H 4.932735 2.142346 3.139882 1.097489 2.196431 37 H 4.417073 2.639986 3.350656 2.210838 1.099888 38 H 4.030517 4.272319 2.201638 3.341727 2.180390 39 H 2.468748 3.135708 2.169934 2.828496 2.167233 40 H 4.513155 5.871706 2.785745 4.966931 5.124177 41 H 2.058954 4.599478 5.186752 5.470384 5.745337 21 22 23 24 25 21 C 0.000000 22 C 5.467096 0.000000 23 C 3.158333 2.386476 0.000000 24 C 4.400686 1.410973 1.398483 0.000000 25 C 3.706320 3.511640 2.205170 2.116028 0.000000 26 C 4.532909 2.304492 2.219262 2.662540 4.354622 27 H 7.245098 7.051488 6.330334 7.087925 7.905604 28 H 8.323446 7.672911 7.075396 7.484181 7.837031 29 H 9.118377 10.410384 9.118854 9.936343 9.810479 30 H 3.222008 8.443633 6.058960 7.309361 6.185770 31 H 7.483582 2.042615 4.429002 3.321133 5.259298 32 H 6.979383 2.052724 4.005009 2.629725 4.082968 33 H 3.751266 6.998845 5.022993 6.370362 6.340948 34 H 3.020744 5.202424 3.322764 4.639584 4.921883 35 H 2.189603 5.556808 3.377614 4.196979 2.553946 36 H 3.304785 7.268510 5.008266 6.241025 5.408784 37 H 2.195642 7.097022 4.851789 6.225771 5.764975 38 H 1.092417 5.972008 3.802771 4.876563 3.995098 39 H 1.091548 4.877703 2.731231 4.026531 3.890201 40 H 4.050280 4.544798 3.233127 3.172468 1.082450 41 H 5.035789 3.265521 3.207395 3.749471 5.390092 26 27 28 29 30 26 C 0.000000 27 H 5.547257 0.000000 28 H 7.089275 3.379084 0.000000 29 H 9.338548 4.738230 3.680404 0.000000 30 H 7.352079 8.058639 8.870399 8.348952 0.000000 31 H 3.845055 8.196684 8.686900 11.791909 10.485913 32 H 4.352782 8.692920 8.718234 11.725996 9.902778 33 H 5.210631 4.547923 6.406095 6.304782 3.829247 34 H 3.464988 4.293093 6.024165 6.938578 4.518245 35 H 5.428827 7.915736 8.079012 9.067305 3.758429 36 H 6.153091 5.926737 6.482648 6.239768 2.387964 37 H 5.580440 6.847925 8.424493 8.431366 2.359115 38 H 5.239986 8.327799 9.376500 10.124289 3.429221 39 H 3.660459 6.816431 8.231325 9.250483 4.063204 40 H 5.418009 8.644834 8.311529 10.087932 6.117604 41 H 1.087272 5.202775 7.222649 9.326825 7.671009 31 32 33 34 35 31 H 0.000000 32 H 1.748576 0.000000 33 H 8.859633 8.863625 0.000000 34 H 7.066062 7.090801 1.798946 0.000000 35 H 7.516707 6.560268 5.060881 4.272253 0.000000 36 H 9.254000 8.778339 2.517181 3.056455 3.542533 37 H 9.081699 8.835938 2.465454 2.882087 3.967188 38 H 7.929108 7.325823 4.696727 4.077774 2.406784 39 H 6.847095 6.569517 3.628842 2.592223 3.042690 40 H 6.186790 4.850160 6.848343 5.613605 2.365858 41 H 4.492719 5.270326 5.105825 3.523562 6.216778 36 37 38 39 40 36 H 0.000000 37 H 2.790507 0.000000 38 H 4.118948 2.724499 0.000000 39 H 3.876770 2.413451 1.782936 0.000000 40 H 5.538788 6.099135 4.179256 4.481303 0.000000 41 H 6.471329 5.696869 5.770312 4.065587 6.437765 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.579377 0.329052 -0.901746 2 15 0 -4.605457 -1.030823 0.668427 3 8 0 -3.633200 0.235201 0.372617 4 8 0 -1.307800 0.875689 -0.111621 5 8 0 -2.195224 -1.206855 -1.200612 6 8 0 -5.951552 -0.320546 1.129307 7 8 0 -4.059092 -1.672622 2.046241 8 8 0 1.745062 4.591208 0.233077 9 8 0 1.179016 1.705985 1.094055 10 8 0 -3.075481 1.141493 -2.026843 11 8 0 -4.726327 -1.974156 -0.467285 12 7 0 4.569178 -3.872617 0.102394 13 7 0 3.181461 0.470779 0.869166 14 7 0 4.392456 -1.259714 1.684665 15 7 0 3.206241 -2.833143 -1.465081 16 7 0 2.390079 -0.572443 -1.217849 17 6 0 -0.306229 1.631102 -0.843211 18 6 0 2.576330 1.798285 0.859706 19 6 0 0.446081 2.500874 0.153910 20 6 0 1.491563 3.418855 -0.526996 21 6 0 2.756089 2.563420 -0.462570 22 6 0 3.872211 -2.785956 -0.296492 23 6 0 3.063898 -0.553463 -0.055928 24 6 0 3.824542 -1.602435 0.470221 25 6 0 3.979201 -0.033644 1.881798 26 6 0 2.520010 -1.746647 -1.846353 27 1 0 -3.009646 -1.721270 -1.405530 28 1 0 -3.481742 -2.432200 1.864013 29 1 0 -5.820589 0.407562 1.759513 30 1 0 0.923962 5.104379 0.291204 31 1 0 4.571341 -4.696652 -0.477427 32 1 0 5.072433 -3.861550 0.974823 33 1 0 -0.808401 2.254174 -1.589855 34 1 0 0.372077 0.922311 -1.327522 35 1 0 3.039505 2.333899 1.696448 36 1 0 -0.282459 3.089871 0.725571 37 1 0 1.209629 3.670199 -1.559998 38 1 0 3.658053 3.179681 -0.470269 39 1 0 2.787522 1.862752 -1.298964 40 1 0 4.217554 0.571572 2.747014 41 1 0 2.001979 -1.833716 -2.798311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2426712 0.0991021 0.0815008 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2896.9876109934 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74159663 A.U. after 15 cycles Convg = 0.9884D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004446397 RMS 0.000804120 Step number 18 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00301 0.00383 0.00581 0.01244 Eigenvalues --- 0.01395 0.01788 0.02094 0.02190 0.02223 Eigenvalues --- 0.02326 0.02361 0.02378 0.02385 0.02536 Eigenvalues --- 0.02866 0.02891 0.02978 0.03187 0.03933 Eigenvalues --- 0.04063 0.04324 0.04864 0.05051 0.05270 Eigenvalues --- 0.05314 0.05406 0.05466 0.05520 0.05525 Eigenvalues --- 0.05653 0.05773 0.05991 0.06351 0.06671 Eigenvalues --- 0.06933 0.07592 0.08013 0.09458 0.11673 Eigenvalues --- 0.11809 0.13571 0.13989 0.14637 0.14722 Eigenvalues --- 0.14849 0.15319 0.15888 0.15992 0.15999 Eigenvalues --- 0.16000 0.16006 0.16018 0.16128 0.16232 Eigenvalues --- 0.16510 0.16675 0.17357 0.19766 0.21174 Eigenvalues --- 0.21451 0.21648 0.21998 0.22588 0.23361 Eigenvalues --- 0.23681 0.23888 0.24498 0.24947 0.25021 Eigenvalues --- 0.25029 0.25389 0.25719 0.27361 0.28021 Eigenvalues --- 0.28126 0.29642 0.32761 0.33902 0.34055 Eigenvalues --- 0.34269 0.34272 0.34385 0.34554 0.34643 Eigenvalues --- 0.38525 0.39011 0.39758 0.41554 0.43171 Eigenvalues --- 0.44009 0.44226 0.45246 0.48812 0.50250 Eigenvalues --- 0.50851 0.51101 0.51584 0.52209 0.53284 Eigenvalues --- 0.53553 0.56409 0.56824 0.60251 0.61101 Eigenvalues --- 0.62431 0.65223 0.77092 0.77336 0.79917 Eigenvalues --- 0.91710 0.93539 0.96588 0.98224 0.99896 Eigenvalues --- 1.00516 1.032201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.919 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.47781 -0.47781 Cosine: 0.919 > 0.500 Length: 1.202 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.29801641 RMS(Int)= 0.02120803 Iteration 2 RMS(Cart)= 0.07593043 RMS(Int)= 0.00345363 Iteration 3 RMS(Cart)= 0.00481220 RMS(Int)= 0.00013953 Iteration 4 RMS(Cart)= 0.00001267 RMS(Int)= 0.00013939 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013939 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12997 0.00132 0.00542 0.00608 0.01150 3.14147 R2 3.01174 0.00000 -0.00130 -0.00055 -0.00185 3.00988 R3 3.04469 -0.00445 -0.00364 -0.00753 -0.01117 3.03353 R4 2.78504 0.00018 -0.00007 -0.00010 -0.00017 2.78487 R5 3.06789 0.00140 -0.00347 -0.00174 -0.00521 3.06268 R6 3.00513 0.00259 -0.00525 0.00001 -0.00524 2.99989 R7 3.05224 -0.00316 -0.00063 -0.00290 -0.00353 3.04871 R8 2.79930 -0.00138 0.00197 -0.00084 0.00113 2.80043 R9 2.74435 0.00093 -0.00103 0.00098 -0.00005 2.74430 R10 1.86107 -0.00002 0.00226 0.00138 0.00364 1.86471 R11 1.83649 0.00001 -0.00203 -0.00187 -0.00390 1.83259 R12 1.83556 0.00127 -0.00183 0.00014 -0.00169 1.83387 R13 2.68340 0.00200 0.00011 0.00538 0.00548 2.68888 R14 1.83306 0.00014 -0.00013 0.00034 0.00021 1.83327 R15 2.68309 0.00100 0.00169 0.00483 0.00642 2.68951 R16 2.70760 -0.00034 0.00137 -0.00005 0.00124 2.70884 R17 2.55337 0.00079 -0.00070 0.00020 -0.00050 2.55287 R18 1.90406 0.00059 -0.00106 -0.00031 -0.00137 1.90269 R19 1.90340 0.00055 -0.00106 -0.00040 -0.00145 1.90194 R20 2.75702 -0.00260 -0.00153 -0.00831 -0.00984 2.74718 R21 2.61759 0.00041 -0.00092 0.00051 -0.00038 2.61721 R22 2.61593 0.00056 -0.00110 0.00004 -0.00103 2.61490 R23 2.61497 0.00081 -0.00115 0.00001 -0.00117 2.61380 R24 2.47323 -0.00005 0.00041 0.00068 0.00108 2.47431 R25 2.54331 0.00015 -0.00045 0.00005 -0.00040 2.54291 R26 2.53305 0.00019 0.00031 0.00045 0.00076 2.53381 R27 2.53847 -0.00047 0.00022 -0.00047 -0.00025 2.53822 R28 2.52874 -0.00041 -0.00018 -0.00048 -0.00066 2.52808 R29 2.87631 0.00002 0.00115 -0.00057 0.00058 2.87689 R30 2.06826 0.00015 -0.00086 -0.00029 -0.00116 2.06710 R31 2.06754 0.00003 -0.00049 -0.00014 -0.00062 2.06691 R32 2.90684 -0.00056 -0.00171 -0.00169 -0.00338 2.90346 R33 2.07143 0.00007 0.00021 0.00057 0.00079 2.07222 R34 2.92716 -0.00083 0.00191 -0.00094 0.00103 2.92818 R35 2.07395 0.00014 -0.00005 0.00058 0.00052 2.07448 R36 2.88760 -0.00111 -0.00005 -0.00549 -0.00546 2.88214 R37 2.07849 -0.00017 -0.00050 -0.00086 -0.00136 2.07713 R38 2.06437 -0.00019 -0.00011 -0.00053 -0.00064 2.06372 R39 2.06273 0.00044 0.00046 0.00131 0.00177 2.06449 R40 2.66635 0.00019 0.00027 0.00101 0.00128 2.66763 R41 2.64275 -0.00039 0.00030 -0.00060 -0.00031 2.64244 R42 2.04553 0.00036 -0.00081 -0.00028 -0.00109 2.04444 R43 2.05465 0.00040 -0.00090 -0.00023 -0.00113 2.05352 A1 1.71694 0.00101 -0.00650 0.00387 -0.00262 1.71432 A2 1.81358 -0.00125 0.00024 -0.01107 -0.01081 1.80277 A3 1.98715 -0.00112 0.00281 -0.00637 -0.00358 1.98357 A4 1.80153 0.00009 0.00337 0.00543 0.00876 1.81029 A5 2.04651 0.00018 -0.00345 0.00032 -0.00320 2.04331 A6 2.05348 0.00100 0.00250 0.00677 0.00923 2.06272 A7 1.78384 0.00265 0.00916 0.02536 0.03456 1.81840 A8 1.83664 -0.00376 0.00897 -0.01791 -0.00877 1.82787 A9 1.98863 0.00004 -0.00526 -0.00724 -0.01260 1.97603 A10 1.78911 0.00091 -0.01300 -0.00482 -0.01780 1.77131 A11 2.02368 -0.00121 0.00134 -0.00248 -0.00120 2.02248 A12 2.01371 0.00133 -0.00013 0.00777 0.00753 2.02124 A13 2.17174 0.00296 0.00099 0.01216 0.01314 2.18488 A14 2.07022 0.00290 0.00335 0.01567 0.01902 2.08924 A15 1.91703 0.00059 -0.00927 -0.00331 -0.01258 1.90445 A16 1.99161 -0.00042 0.00421 -0.00109 0.00313 1.99474 A17 1.93024 0.00161 0.00172 0.01377 0.01549 1.94573 A18 1.89413 -0.00012 0.00029 -0.00041 -0.00013 1.89401 A19 1.93806 -0.00068 0.00042 -0.00356 -0.00442 1.93363 A20 2.08168 -0.00010 0.00043 -0.00039 -0.00013 2.08155 A21 2.09970 0.00011 -0.00014 0.00064 0.00033 2.10003 A22 2.10174 -0.00001 0.00004 -0.00012 -0.00024 2.10150 A23 2.25658 -0.00157 -0.00239 -0.00610 -0.00876 2.24782 A24 2.18380 0.00128 0.00261 0.00535 0.00770 2.19150 A25 1.84213 0.00028 0.00092 0.00082 0.00163 1.84376 A26 1.80763 0.00027 0.00033 0.00138 0.00169 1.80932 A27 2.06222 0.00007 0.00024 0.00069 0.00093 2.06315 A28 1.94976 -0.00033 -0.00043 -0.00052 -0.00093 1.94883 A29 1.88400 -0.00139 0.00026 -0.00420 -0.00395 1.88005 A30 1.90007 0.00062 -0.00188 0.00425 0.00236 1.90243 A31 1.88977 0.00059 -0.00071 0.00384 0.00310 1.89287 A32 1.92664 0.00021 0.00414 0.00264 0.00679 1.93343 A33 1.93238 0.00018 -0.00249 -0.00422 -0.00671 1.92567 A34 1.92974 -0.00020 0.00058 -0.00218 -0.00159 1.92814 A35 1.92620 -0.00028 -0.00135 -0.00924 -0.01036 1.91584 A36 1.86421 0.00003 -0.00057 -0.00387 -0.00505 1.85916 A37 1.89823 0.00007 0.00217 0.00544 0.00778 1.90601 A38 1.99292 -0.00032 -0.00058 0.00110 0.00068 1.99360 A39 1.83837 0.00045 0.00288 0.00739 0.01018 1.84856 A40 1.94308 0.00006 -0.00242 -0.00060 -0.00292 1.94016 A41 1.94515 -0.00086 -0.00267 -0.00954 -0.01211 1.93303 A42 1.84622 0.00030 0.00101 0.00258 0.00320 1.84942 A43 1.87081 0.00023 0.00219 0.00661 0.00895 1.87976 A44 1.96523 0.00068 0.00361 0.00658 0.01048 1.97570 A45 1.89632 0.00011 -0.00263 0.00136 -0.00135 1.89497 A46 1.93795 -0.00050 -0.00150 -0.00778 -0.00926 1.92869 A47 1.95463 -0.00033 -0.00166 -0.00384 -0.00547 1.94916 A48 1.86700 0.00030 -0.00199 0.00140 -0.00056 1.86644 A49 1.93886 0.00007 -0.00103 -0.00083 -0.00193 1.93693 A50 1.78058 0.00028 0.00227 -0.00037 0.00158 1.78215 A51 1.95548 0.00001 0.00002 0.00133 0.00145 1.95693 A52 1.96021 -0.00032 0.00262 0.00241 0.00518 1.96539 A53 1.79056 0.00003 -0.00124 -0.00414 -0.00597 1.78459 A54 1.96400 -0.00021 0.00294 0.00148 0.00465 1.96865 A55 1.92063 0.00017 -0.00471 -0.00117 -0.00582 1.91482 A56 1.94675 0.00018 0.00488 0.00289 0.00794 1.95469 A57 1.92930 -0.00021 -0.00146 -0.00100 -0.00238 1.92692 A58 1.91021 0.00004 -0.00054 0.00157 0.00096 1.91117 A59 2.07530 0.00005 0.00040 0.00010 0.00050 2.07580 A60 2.13128 0.00016 -0.00034 0.00053 0.00019 2.13147 A61 2.07660 -0.00021 -0.00007 -0.00061 -0.00068 2.07592 A62 2.25325 -0.00068 0.00005 -0.00153 -0.00152 2.25173 A63 1.83092 -0.00005 -0.00047 0.00015 -0.00027 1.83065 A64 2.19896 0.00073 0.00040 0.00141 0.00179 2.20075 A65 2.30605 0.00035 0.00033 0.00129 0.00161 2.30765 A66 1.94727 -0.00003 -0.00000 -0.00062 -0.00065 1.94662 A67 2.02985 -0.00032 -0.00028 -0.00066 -0.00094 2.02891 A68 1.99670 -0.00046 -0.00072 -0.00160 -0.00228 1.99442 A69 2.10351 0.00007 0.00090 0.00047 0.00133 2.10484 A70 2.18298 0.00039 -0.00018 0.00114 0.00093 2.18390 A71 2.24896 0.00005 0.00013 -0.00028 -0.00016 2.24879 A72 2.01313 0.00005 -0.00037 0.00011 -0.00028 2.01285 A73 2.02109 -0.00010 0.00025 0.00021 0.00044 2.02153 D1 -2.34862 0.00047 -0.12150 -0.06770 -0.18921 -2.53783 D2 -0.49965 0.00059 -0.11984 -0.06330 -0.18315 -0.68281 D3 1.75575 0.00015 -0.11456 -0.06747 -0.18200 1.57376 D4 -2.70255 -0.00031 0.10347 0.07390 0.17733 -2.52522 D5 1.72168 0.00068 0.10431 0.08321 0.18753 1.90921 D6 -0.56644 -0.00089 0.10054 0.06894 0.16952 -0.39692 D7 1.02081 -0.00097 -0.02431 -0.03239 -0.05669 0.96412 D8 2.80552 -0.00022 -0.03017 -0.02985 -0.06009 2.74543 D9 -1.19371 0.00086 -0.02997 -0.01937 -0.04927 -1.24298 D10 -2.44181 0.00091 0.15109 0.15914 0.31026 -2.13155 D11 1.97785 0.00016 0.15931 0.16100 0.32036 2.29822 D12 -0.24506 0.00130 0.15615 0.16966 0.32573 0.08067 D13 -0.78166 0.00163 0.01142 0.02120 0.03287 -0.74879 D14 1.11838 -0.00130 0.02008 0.00841 0.02828 1.14666 D15 -2.95529 0.00034 0.01056 0.01307 0.02358 -2.93171 D16 -1.71216 0.00171 0.14208 0.12602 0.26808 -1.44408 D17 2.71136 -0.00030 0.13371 0.10586 0.23962 2.95098 D18 0.49543 -0.00029 0.14220 0.10775 0.24992 0.74535 D19 2.73653 -0.00005 -0.02740 -0.02172 -0.04912 2.68741 D20 0.64485 0.00016 -0.03145 -0.02488 -0.05632 0.58853 D21 -1.45393 -0.00029 -0.03063 -0.02698 -0.05761 -1.51155 D22 -1.09446 0.00011 -0.01042 -0.02304 -0.03361 -1.12807 D23 -3.03145 -0.00023 -0.01120 -0.02151 -0.03254 -3.06399 D24 1.10680 -0.00007 -0.01250 -0.02489 -0.03739 1.06941 D25 -2.32057 0.00057 -0.02275 -0.03647 -0.05924 -2.37982 D26 -0.14489 0.00002 -0.02469 -0.04343 -0.06803 -0.21292 D27 1.95405 0.00014 -0.02670 -0.04337 -0.07014 1.88391 D28 1.90403 0.00053 0.02813 0.03748 0.06554 1.96958 D29 -0.23729 -0.00000 0.02462 0.03336 0.05781 -0.17948 D30 -2.30633 0.00032 0.02477 0.03780 0.06248 -2.24385 D31 -0.00771 0.00004 0.00784 0.00963 0.01747 0.00976 D32 3.13811 -0.00010 0.00907 0.00332 0.01239 -3.13268 D33 -3.13766 0.00009 -0.00640 -0.00344 -0.00983 3.13570 D34 0.00816 -0.00005 -0.00516 -0.00974 -0.01490 -0.00674 D35 1.23114 -0.00023 0.00411 -0.00331 0.00059 1.23173 D36 -0.86891 0.00017 0.00625 0.00775 0.01420 -0.85471 D37 -3.00610 -0.00003 0.00760 0.00261 0.01020 -2.99590 D38 -1.86522 0.00005 -0.02059 -0.00583 -0.02661 -1.89183 D39 2.31792 0.00044 -0.01845 0.00524 -0.01301 2.30491 D40 0.18073 0.00024 -0.01710 0.00009 -0.01700 0.16372 D41 0.03489 0.00027 -0.01498 0.00045 -0.01437 0.02052 D42 -3.11662 0.00036 -0.01842 0.00336 -0.01485 -3.13147 D43 3.13808 0.00007 0.00611 0.00272 0.00880 -3.13630 D44 -0.01343 0.00016 0.00267 0.00563 0.00832 -0.00511 D45 3.12132 -0.00047 0.01670 -0.00678 0.01016 3.13149 D46 -0.02169 -0.00031 0.01801 0.00086 0.01904 -0.00264 D47 0.01606 -0.00020 -0.00295 -0.00861 -0.01158 0.00449 D48 -3.12695 -0.00004 -0.00164 -0.00097 -0.00270 -3.12964 D49 -3.13276 -0.00010 -0.00406 -0.00687 -0.01095 3.13948 D50 0.00156 -0.00001 0.00006 -0.00340 -0.00337 -0.00181 D51 -0.01091 0.00013 0.00180 0.00740 0.00922 -0.00169 D52 3.13217 -0.00004 0.00042 -0.00064 -0.00012 3.13205 D53 -3.14137 0.00001 -0.00204 -0.00244 -0.00449 3.13732 D54 -0.00387 0.00014 -0.00324 0.00367 0.00042 -0.00345 D55 0.00063 -0.00007 0.00191 -0.00478 -0.00287 -0.00224 D56 3.13847 0.00019 -0.00285 0.00942 0.00658 -3.13814 D57 3.13426 0.00012 -0.00384 -0.00101 -0.00483 3.12943 D58 0.00450 0.00002 0.00027 -0.00448 -0.00423 0.00027 D59 -0.00075 -0.00001 -0.00035 0.00489 0.00456 0.00381 D60 -3.13857 -0.00027 0.00443 -0.00936 -0.00492 3.13969 D61 1.12849 -0.00008 0.02339 0.02530 0.04889 1.17738 D62 -3.08321 0.00018 0.02529 0.02647 0.05160 -3.03161 D63 -0.92902 0.00008 0.02394 0.02197 0.04589 -0.88313 D64 -3.07985 -0.00005 0.02364 0.02943 0.05327 -3.02659 D65 -1.00837 0.00020 0.02554 0.03060 0.05598 -0.95239 D66 1.14582 0.00011 0.02419 0.02611 0.05027 1.19609 D67 -0.93715 -0.00005 0.02552 0.02560 0.05130 -0.88585 D68 1.13433 0.00020 0.02742 0.02676 0.05401 1.18834 D69 -2.99466 0.00011 0.02607 0.02227 0.04830 -2.94637 D70 0.46721 0.00002 0.01449 0.03580 0.05025 0.51746 D71 2.56154 0.00014 0.02100 0.03747 0.05838 2.61992 D72 -1.58631 0.00017 0.01897 0.03967 0.05863 -1.52769 D73 2.60155 -0.00052 0.01199 0.02198 0.03396 2.63551 D74 -1.58731 -0.00040 0.01850 0.02364 0.04209 -1.54521 D75 0.54803 -0.00037 0.01647 0.02585 0.04234 0.59037 D76 -1.60272 -0.00012 0.01356 0.03191 0.04553 -1.55719 D77 0.49161 0.00000 0.02007 0.03358 0.05367 0.54528 D78 2.62694 0.00004 0.01804 0.03578 0.05391 2.68086 D79 -1.47387 -0.00018 -0.01220 -0.00811 -0.02028 -1.49415 D80 0.51701 0.00018 -0.01396 -0.00829 -0.02234 0.49468 D81 2.61715 -0.00003 -0.00952 -0.00502 -0.01455 2.60260 D82 2.68083 0.00027 -0.01171 -0.00196 -0.01367 2.66716 D83 -1.61147 0.00064 -0.01347 -0.00214 -0.01573 -1.62720 D84 0.48867 0.00043 -0.00903 0.00113 -0.00795 0.48072 D85 0.54999 0.00000 -0.00979 -0.00274 -0.01256 0.53743 D86 2.54088 0.00037 -0.01155 -0.00291 -0.01462 2.52625 D87 -1.64217 0.00016 -0.00711 0.00035 -0.00684 -1.64901 D88 1.47184 -0.00025 -0.00206 -0.01984 -0.02187 1.44997 D89 -0.63442 -0.00010 -0.00719 -0.02058 -0.02775 -0.66217 D90 -2.76398 -0.00012 -0.00885 -0.02387 -0.03279 -2.79677 D91 -0.58291 -0.00013 -0.00044 -0.01593 -0.01624 -0.59915 D92 -2.68917 0.00002 -0.00558 -0.01666 -0.02212 -2.71129 D93 1.46445 -0.00000 -0.00723 -0.01996 -0.02716 1.43729 D94 -2.67974 -0.00015 -0.00306 -0.01844 -0.02145 -2.70118 D95 1.49719 -0.00000 -0.00820 -0.01918 -0.02732 1.46987 D96 -0.63238 -0.00003 -0.00985 -0.02247 -0.03236 -0.66474 D97 -0.00479 0.00010 0.00617 0.00651 0.01266 0.00787 D98 -3.13883 0.00000 0.00189 0.00291 0.00480 -3.13404 D99 3.14104 -0.00005 0.00741 0.00020 0.00758 -3.13457 D100 0.00699 -0.00014 0.00313 -0.00341 -0.00028 0.00671 D101 0.00781 -0.00010 -0.00179 -0.00157 -0.00334 0.00446 D102 -3.13980 -0.00002 0.00163 0.00131 0.00293 -3.13688 D103 3.13989 -0.00002 -0.00509 0.00121 -0.00383 3.13606 D104 -0.00772 0.00006 -0.00168 0.00409 0.00244 -0.00528 Item Value Threshold Converged? Maximum Force 0.004446 0.002500 NO RMS Force 0.000804 0.001667 YES Maximum Displacement 1.631133 0.010000 NO RMS Displacement 0.335582 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.914636 0.000000 3 O 1.662392 1.620700 0.000000 4 O 1.592762 3.956357 2.461274 0.000000 5 O 1.605273 3.126883 2.562704 2.515318 0.000000 6 O 3.904588 1.587473 2.531373 4.974396 4.486576 7 O 4.004061 1.613306 2.561050 4.573481 4.056365 8 O 6.144083 8.335109 6.731655 4.803472 7.238257 9 O 4.487058 6.539210 5.085619 2.898472 5.072112 10 O 1.473689 3.707714 2.626945 2.616336 2.642605 11 O 3.164713 1.481926 2.591617 4.460252 2.730827 12 N 8.645923 10.484495 9.648092 7.741537 7.862062 13 N 6.170286 8.329180 7.011705 4.716826 6.275256 14 N 7.805586 9.666053 8.572301 6.485590 7.524269 15 N 6.925509 9.099935 8.173586 6.184831 6.194500 16 N 5.294129 7.800487 6.577893 4.276075 5.083328 17 C 2.634048 5.311024 3.766735 1.452222 3.547152 18 C 5.707848 7.918445 6.462090 4.159648 6.182744 19 C 3.865056 6.163830 4.579591 2.402565 4.820736 20 C 5.124543 7.590438 5.981682 3.806316 6.094116 21 C 5.848403 8.381854 6.834124 4.446826 6.482649 22 C 7.475085 9.501931 8.553226 6.527708 6.817767 23 C 5.983924 8.260122 7.038447 4.745186 5.807292 24 C 7.065309 9.114959 8.031729 5.888092 6.665262 25 C 7.289420 9.194707 7.979199 5.836275 7.270017 26 C 5.875949 8.281012 7.230706 5.131051 5.336389 27 H 2.141991 2.703744 2.665648 3.353210 0.986761 28 H 4.107695 2.165921 2.929602 4.540732 3.841913 29 H 4.110064 2.174179 2.626216 4.948134 4.947707 30 H 5.988572 8.018697 6.429021 4.775720 7.239587 31 H 9.069206 10.878883 10.126005 8.303081 8.161275 32 H 9.203487 10.936187 10.095529 8.198759 8.475859 33 H 2.711289 5.440934 3.900360 2.083241 3.874452 34 H 3.084899 5.860004 4.436467 2.076253 3.542110 35 H 6.534228 8.547224 7.102590 4.950110 7.081904 36 H 3.900874 5.818748 4.239287 2.554167 5.067969 37 H 5.094710 7.712130 6.107187 4.030008 6.133292 38 H 6.913055 9.436945 7.874698 5.516932 7.570433 39 H 5.652876 8.347122 6.847988 4.402474 6.113825 40 H 7.837033 9.591777 8.364194 6.317852 7.947319 41 H 5.707579 8.185573 7.188147 5.220961 5.118365 6 7 8 9 10 6 O 0.000000 7 O 2.478514 0.000000 8 O 8.868347 8.691050 0.000000 9 O 7.525872 6.664659 3.076771 0.000000 10 O 4.246622 5.070577 6.316128 5.300369 0.000000 11 O 2.601891 2.623089 9.142233 7.167854 3.828843 12 N 11.982029 10.504203 8.897429 6.589341 9.531700 13 N 9.516124 8.395414 4.382642 2.353425 6.981576 14 N 11.009646 9.519904 6.547381 4.409696 8.773094 15 N 10.531822 9.438699 7.738711 5.567691 7.598322 16 N 9.068142 8.244564 5.392885 3.433132 5.877198 17 C 6.188995 6.007747 3.762041 2.432920 3.026350 18 C 8.924905 8.054772 2.957697 1.423229 6.389456 19 C 6.950585 6.571998 2.460607 1.433459 4.350746 20 C 8.276446 8.086513 1.422896 2.382775 5.290927 21 C 9.271084 8.780333 2.369670 2.372759 6.181142 22 C 10.952237 9.633266 7.673183 5.402800 8.301812 23 C 9.552432 8.461228 5.299325 3.138956 6.754287 24 C 10.495991 9.163162 6.511106 4.268637 7.942824 25 C 10.428728 9.055833 5.355359 3.394051 8.220297 26 C 9.629387 8.768769 6.705127 4.700336 6.426123 27 H 4.036424 3.768377 8.115025 6.003867 2.943570 28 H 3.348874 0.970444 8.770234 6.465090 5.337817 29 H 0.969766 2.730602 8.418219 7.295081 4.438701 30 H 8.392051 8.409156 0.970125 3.535046 6.063130 31 H 12.398600 10.957526 9.708847 7.400096 9.905343 32 H 12.428965 10.825881 9.083806 6.787917 10.162488 33 H 6.100418 6.355795 3.909643 3.378608 2.538320 34 H 6.892789 6.563606 4.241898 2.630453 3.484965 35 H 9.484951 8.538620 2.923837 2.062737 7.244939 36 H 6.425445 6.140969 2.553411 2.053499 4.391871 37 H 8.308259 8.409272 2.086302 3.302089 4.956352 38 H 10.280606 9.810200 2.494137 3.293520 7.175804 39 H 9.316347 8.868470 3.303015 2.851856 5.912365 40 H 10.749788 9.333382 5.302320 3.655754 8.789606 41 H 9.489224 8.851019 7.106361 5.291989 6.064465 11 12 13 14 15 11 O 0.000000 12 N 10.240528 0.000000 13 N 8.683940 4.623733 0.000000 14 N 9.862812 3.061800 2.262447 0.000000 15 N 8.771851 2.322664 4.043834 3.715125 0.000000 16 N 7.775178 4.169949 2.462591 3.591860 2.416151 17 C 5.743740 7.502847 4.111541 6.137620 5.808747 18 C 8.461452 6.051240 1.453745 3.647608 5.207357 19 C 6.836382 7.618087 3.492173 5.678516 6.249269 20 C 8.218014 7.937861 3.670155 5.925423 6.551148 21 C 8.863319 6.688083 2.511376 4.667907 5.476899 22 C 9.318645 1.350921 3.527168 2.555383 1.345648 23 C 8.376990 3.647639 1.384968 2.299611 2.682351 24 C 9.152157 2.417827 2.206496 1.383163 2.375288 25 C 9.564423 4.275071 1.383744 1.309346 4.432077 26 C 8.021916 3.538470 3.566125 4.025930 1.340833 27 H 1.916716 8.604373 7.239133 8.411136 6.970010 28 H 2.767132 9.779631 7.986051 8.922498 8.835896 29 H 3.434855 12.203722 9.409622 10.993437 10.793546 30 H 8.917887 9.686510 5.176314 7.363581 8.448753 31 H 10.503926 1.006861 5.517019 4.065618 2.512062 32 H 10.783903 1.006464 4.728821 2.784359 3.238597 33 H 5.862333 8.397484 5.049055 7.127989 6.557899 34 H 6.058093 6.605082 3.651855 5.539879 4.787396 35 H 9.212760 6.595787 2.046966 3.851376 6.057502 36 H 6.699793 8.535789 4.341577 6.460454 7.251265 37 H 8.252695 8.442003 4.486204 6.713888 6.826968 38 H 9.946807 7.076218 3.039127 4.952955 6.043792 39 H 8.649830 6.148599 2.609023 4.605188 4.682068 40 H 10.098550 5.186087 2.146913 2.124859 5.509950 41 H 7.791255 4.377051 4.487309 5.111846 2.055559 16 17 18 19 20 16 N 0.000000 17 C 3.588516 0.000000 18 C 3.142613 3.377711 0.000000 19 C 3.910198 1.522384 2.351296 0.000000 20 C 4.152194 2.564614 2.383518 1.549528 0.000000 21 C 3.218744 3.242524 1.536444 2.391387 1.525164 22 C 2.819710 6.195764 4.893350 6.343637 6.649276 23 C 1.343167 4.171421 2.560118 4.049734 4.298323 24 C 2.443826 5.489033 3.636132 5.347095 5.623690 25 C 3.524835 5.402434 2.523500 4.690970 4.881167 26 C 1.337804 4.609911 4.445150 5.160403 5.432119 27 H 6.021249 4.445289 7.150685 5.718292 7.004347 28 H 7.827906 5.990239 7.803712 6.557283 8.099011 29 H 9.173371 6.096978 8.700172 6.676869 7.966560 30 H 6.062264 3.859871 3.731480 2.662783 1.960264 31 H 4.723944 8.092401 6.915741 8.349800 8.678379 32 H 4.777662 7.986872 6.182511 7.935669 8.248244 33 H 4.346709 1.093861 4.209355 2.166944 2.782098 34 H 2.602530 1.093764 3.254099 2.161285 2.881744 35 H 4.158046 4.260601 1.096570 2.996646 2.883554 36 H 4.960489 2.141820 3.124535 1.097767 2.190408 37 H 4.442566 2.652957 3.348146 2.211808 1.099169 38 H 3.976358 4.289955 2.203057 3.348649 2.183208 39 H 2.428555 3.141289 2.164820 2.812247 2.163672 40 H 4.512695 5.916970 2.791285 4.973148 5.112886 41 H 2.058440 4.688296 5.170797 5.497516 5.750478 21 22 23 24 25 21 C 0.000000 22 C 5.442940 0.000000 23 C 3.139438 2.386218 0.000000 24 C 4.382487 1.411651 1.398318 0.000000 25 C 3.699949 3.513863 2.205939 2.117383 0.000000 26 C 4.501031 2.305291 2.218165 2.663118 4.355045 27 H 7.453431 7.626398 6.753292 7.551793 8.196369 28 H 8.631865 8.983290 7.985010 8.571815 8.560170 29 H 9.048011 11.141693 9.582378 10.569138 10.312170 30 H 3.222319 8.442321 6.057957 7.302909 6.165152 31 H 7.456144 2.041706 4.427844 3.320920 5.261280 32 H 6.960038 2.052040 4.004893 2.630096 4.086600 33 H 3.742523 7.069810 5.077370 6.429760 6.378182 34 H 3.059837 5.280625 3.399197 4.713055 4.977799 35 H 2.186242 5.561024 3.377174 4.202774 2.566401 36 H 3.296326 7.296894 5.024878 6.257578 5.402849 37 H 2.196189 7.117332 4.871307 6.242581 5.769190 38 H 1.092076 5.912658 3.758092 4.828875 3.971930 39 H 1.092483 4.854901 2.713084 4.013647 3.895031 40 H 4.051444 4.546522 3.233518 3.173190 1.081873 41 H 5.003418 3.265380 3.206114 3.749442 5.389957 26 27 28 29 30 26 C 0.000000 27 H 6.177080 0.000000 28 H 8.273817 3.606525 0.000000 29 H 9.854618 4.659825 3.664506 0.000000 30 H 7.361581 8.052052 8.592535 7.874429 0.000000 31 H 3.845270 8.839676 10.212619 12.687589 10.483525 32 H 4.352887 9.228650 10.082061 12.602909 9.894258 33 H 5.284204 4.656531 6.476487 5.990604 3.830538 34 H 3.549652 4.496900 6.414261 6.914945 4.541852 35 H 5.421583 8.028526 8.305188 9.173276 3.710098 36 H 6.190550 5.869732 6.248372 6.023094 2.392407 37 H 5.606063 7.001386 8.486251 8.035722 2.346405 38 H 5.174391 8.540684 9.670219 10.014545 3.438699 39 H 3.617207 7.084901 8.675722 9.200453 4.064121 40 H 5.417813 8.862302 8.873813 10.547704 6.089314 41 H 1.086674 5.888769 8.407427 9.779903 7.686952 31 32 33 34 35 31 H 0.000000 32 H 1.747156 0.000000 33 H 8.937233 8.932313 0.000000 34 H 7.142070 7.163174 1.797177 0.000000 35 H 7.522011 6.572001 5.043462 4.286594 0.000000 36 H 9.287840 8.800930 2.541205 3.049690 3.489909 37 H 9.100849 8.851918 2.454769 2.931056 3.937457 38 H 7.862496 7.272672 4.683953 4.115795 2.418051 39 H 6.821384 6.556456 3.604901 2.622273 3.046522 40 H 6.188604 4.853936 6.874996 5.659281 2.384672 41 H 4.492084 5.269416 5.181012 3.600928 6.206499 36 37 38 39 40 36 H 0.000000 37 H 2.787640 0.000000 38 H 4.118795 2.720685 0.000000 39 H 3.859111 2.421769 1.784026 0.000000 40 H 5.521104 6.096987 4.172710 4.493990 0.000000 41 H 6.513900 5.726380 5.705091 4.018203 6.437000 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.602624 -0.058381 -0.895373 2 15 0 -4.912778 -0.908421 0.665309 3 8 0 -3.704226 0.120228 0.336746 4 8 0 -1.334944 0.565076 -0.159723 5 8 0 -2.304021 -1.635636 -0.897684 6 8 0 -6.221144 -0.014358 0.570980 7 8 0 -4.812591 -1.164630 2.254987 8 8 0 1.383099 4.519706 0.055876 9 8 0 1.117927 1.599238 0.987043 10 8 0 -3.022044 0.572482 -2.159437 11 8 0 -4.895375 -2.121277 -0.186032 12 7 0 5.241207 -3.494096 0.297176 13 7 0 3.267198 0.647543 0.870780 14 7 0 4.690125 -0.865630 1.767582 15 7 0 3.781982 -2.706278 -1.329101 16 7 0 2.658805 -0.572250 -1.180151 17 6 0 -0.368632 1.336908 -0.920948 18 6 0 2.498297 1.878037 0.781059 19 6 0 0.308972 2.305996 0.037891 20 6 0 1.258525 3.303563 -0.672211 21 6 0 2.602561 2.588979 -0.577009 22 6 0 4.414417 -2.526169 -0.155067 23 6 0 3.304877 -0.418402 -0.012667 24 6 0 4.191760 -1.332389 0.564706 25 6 0 4.116733 0.303164 1.907332 26 6 0 2.960946 -1.738520 -1.761740 27 1 0 -3.155526 -2.125609 -0.990212 28 1 0 -4.151228 -1.843171 2.464614 29 1 0 -6.139356 0.857580 0.987490 30 1 0 0.518910 4.960297 0.069974 31 1 0 5.374486 -4.325279 -0.255220 32 1 0 5.728726 -3.378997 1.170129 33 1 0 -0.891241 1.878283 -1.714877 34 1 0 0.366128 0.647938 -1.347290 35 1 0 2.861781 2.519584 1.592701 36 1 0 -0.467086 2.845101 0.596633 37 1 0 0.954970 3.496116 -1.710936 38 1 0 3.441179 3.286796 -0.626005 39 1 0 2.697417 1.848218 -1.374377 40 1 0 4.259983 0.970451 2.746771 41 1 0 2.472472 -1.933925 -2.712567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2653025 0.0882817 0.0757802 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2870.2432125710 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74241044 A.U. after 15 cycles Convg = 0.3383D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004466969 RMS 0.000796685 Step number 19 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 8.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00059 0.00318 0.00383 0.00613 0.01238 Eigenvalues --- 0.01399 0.01785 0.02096 0.02180 0.02223 Eigenvalues --- 0.02321 0.02352 0.02381 0.02387 0.02549 Eigenvalues --- 0.02830 0.02891 0.02937 0.03127 0.03877 Eigenvalues --- 0.04115 0.04328 0.04861 0.05031 0.05243 Eigenvalues --- 0.05312 0.05426 0.05460 0.05519 0.05572 Eigenvalues --- 0.05686 0.05785 0.06009 0.06362 0.06623 Eigenvalues --- 0.06954 0.07629 0.08006 0.09505 0.11720 Eigenvalues --- 0.11813 0.13220 0.14001 0.14373 0.14687 Eigenvalues --- 0.14854 0.15250 0.15800 0.15975 0.16000 Eigenvalues --- 0.16002 0.16006 0.16015 0.16143 0.16301 Eigenvalues --- 0.16588 0.16702 0.17410 0.19069 0.20796 Eigenvalues --- 0.21321 0.21693 0.22043 0.22584 0.22945 Eigenvalues --- 0.23663 0.23928 0.24327 0.24948 0.25010 Eigenvalues --- 0.25041 0.25405 0.25802 0.27358 0.27963 Eigenvalues --- 0.28377 0.29770 0.32753 0.33903 0.34053 Eigenvalues --- 0.34269 0.34288 0.34392 0.34557 0.34683 Eigenvalues --- 0.38661 0.38998 0.39765 0.41520 0.43160 Eigenvalues --- 0.44058 0.44254 0.44753 0.48682 0.50250 Eigenvalues --- 0.50850 0.51107 0.51586 0.52272 0.53329 Eigenvalues --- 0.53611 0.56395 0.56648 0.60173 0.61101 Eigenvalues --- 0.62417 0.65114 0.77156 0.77267 0.80125 Eigenvalues --- 0.91741 0.93543 0.95297 0.98054 0.99050 Eigenvalues --- 0.99934 1.024631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.19388 -0.19388 Cosine: 0.968 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.12543916 RMS(Int)= 0.00393085 Iteration 2 RMS(Cart)= 0.00928559 RMS(Int)= 0.00004644 Iteration 3 RMS(Cart)= 0.00005082 RMS(Int)= 0.00003548 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003548 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14147 0.00129 0.00223 0.00470 0.00693 3.14839 R2 3.00988 -0.00048 -0.00036 -0.00214 -0.00250 3.00739 R3 3.03353 -0.00376 -0.00216 -0.00825 -0.01041 3.02312 R4 2.78487 0.00104 -0.00003 0.00068 0.00064 2.78551 R5 3.06268 0.00102 -0.00101 -0.00086 -0.00187 3.06081 R6 2.99989 0.00403 -0.00102 0.00181 0.00080 3.00068 R7 3.04871 -0.00303 -0.00068 -0.00552 -0.00621 3.04250 R8 2.80043 -0.00132 0.00022 -0.00138 -0.00116 2.79927 R9 2.74430 0.00038 -0.00001 0.00046 0.00045 2.74475 R10 1.86471 0.00054 0.00071 0.00093 0.00164 1.86634 R11 1.83259 0.00175 -0.00076 0.00014 -0.00061 1.83198 R12 1.83387 0.00220 -0.00033 0.00131 0.00098 1.83486 R13 2.68888 0.00080 0.00106 0.00363 0.00470 2.69358 R14 1.83327 -0.00003 0.00004 -0.00004 0.00000 1.83327 R15 2.68951 0.00001 0.00124 0.00445 0.00567 2.69519 R16 2.70884 -0.00039 0.00024 0.00027 0.00051 2.70935 R17 2.55287 0.00093 -0.00010 0.00101 0.00091 2.55378 R18 1.90269 0.00127 -0.00027 0.00111 0.00085 1.90354 R19 1.90194 0.00126 -0.00028 0.00107 0.00079 1.90273 R20 2.74718 -0.00075 -0.00191 -0.00434 -0.00624 2.74094 R21 2.61721 0.00079 -0.00007 0.00124 0.00117 2.61838 R22 2.61490 0.00084 -0.00020 0.00105 0.00086 2.61576 R23 2.61380 0.00107 -0.00023 0.00090 0.00066 2.61446 R24 2.47431 -0.00069 0.00021 -0.00118 -0.00097 2.47334 R25 2.54291 0.00019 -0.00008 0.00037 0.00029 2.54320 R26 2.53381 -0.00004 0.00015 0.00027 0.00041 2.53422 R27 2.53822 -0.00021 -0.00005 -0.00054 -0.00058 2.53763 R28 2.52808 -0.00006 -0.00013 -0.00037 -0.00050 2.52758 R29 2.87689 0.00030 0.00011 0.00344 0.00355 2.88044 R30 2.06710 0.00036 -0.00022 0.00075 0.00052 2.06762 R31 2.06691 0.00018 -0.00012 -0.00045 -0.00057 2.06634 R32 2.90346 0.00008 -0.00066 -0.00039 -0.00105 2.90241 R33 2.07222 -0.00002 0.00015 -0.00019 -0.00004 2.07218 R34 2.92818 -0.00082 0.00020 -0.00394 -0.00372 2.92447 R35 2.07448 0.00018 0.00010 0.00043 0.00054 2.07501 R36 2.88214 -0.00052 -0.00106 -0.00268 -0.00372 2.87842 R37 2.07713 0.00006 -0.00026 -0.00046 -0.00073 2.07640 R38 2.06372 0.00004 -0.00012 -0.00000 -0.00013 2.06360 R39 2.06449 -0.00005 0.00034 0.00062 0.00097 2.06546 R40 2.66763 -0.00026 0.00025 -0.00039 -0.00014 2.66749 R41 2.64244 -0.00025 -0.00006 -0.00052 -0.00058 2.64185 R42 2.04444 0.00073 -0.00021 0.00084 0.00062 2.04507 R43 2.05352 0.00084 -0.00022 0.00091 0.00069 2.05421 A1 1.71432 0.00138 -0.00051 0.00572 0.00522 1.71954 A2 1.80277 -0.00053 -0.00210 -0.00655 -0.00864 1.79413 A3 1.98357 -0.00150 -0.00069 -0.00958 -0.01026 1.97332 A4 1.81029 -0.00132 0.00170 -0.00230 -0.00062 1.80968 A5 2.04331 0.00034 -0.00062 0.00145 0.00079 2.04410 A6 2.06272 0.00152 0.00179 0.00999 0.01173 2.07445 A7 1.81840 0.00165 0.00670 0.01762 0.02437 1.84277 A8 1.82787 -0.00447 -0.00170 -0.02448 -0.02614 1.80173 A9 1.97603 0.00057 -0.00244 -0.00251 -0.00492 1.97111 A10 1.77131 0.00197 -0.00345 0.00517 0.00186 1.77318 A11 2.02248 -0.00231 -0.00023 -0.01177 -0.01202 2.01046 A12 2.02124 0.00242 0.00146 0.01569 0.01709 2.03833 A13 2.18488 -0.00049 0.00255 -0.00393 -0.00138 2.18350 A14 2.08924 0.00109 0.00369 0.00869 0.01238 2.10162 A15 1.90445 0.00238 -0.00244 0.01233 0.00989 1.91434 A16 1.99474 -0.00072 0.00061 -0.00442 -0.00381 1.99093 A17 1.94573 0.00072 0.00300 0.00844 0.01145 1.95718 A18 1.89401 -0.00039 -0.00002 -0.00308 -0.00311 1.89090 A19 1.93363 0.00000 -0.00086 -0.00036 -0.00144 1.93219 A20 2.08155 -0.00006 -0.00003 -0.00025 -0.00031 2.08123 A21 2.10003 0.00006 0.00006 0.00034 0.00037 2.10040 A22 2.10150 0.00000 -0.00005 -0.00018 -0.00026 2.10124 A23 2.24782 -0.00028 -0.00170 -0.00198 -0.00376 2.24407 A24 2.19150 0.00030 0.00149 0.00169 0.00311 2.19460 A25 1.84376 -0.00003 0.00032 -0.00002 0.00026 1.84402 A26 1.80932 -0.00008 0.00033 -0.00021 0.00011 1.80943 A27 2.06315 -0.00006 0.00018 0.00037 0.00054 2.06368 A28 1.94883 -0.00030 -0.00018 -0.00058 -0.00076 1.94807 A29 1.88005 -0.00038 -0.00077 -0.00291 -0.00367 1.87638 A30 1.90243 0.00027 0.00046 0.00038 0.00085 1.90328 A31 1.89287 -0.00021 0.00060 -0.00392 -0.00332 1.88956 A32 1.93343 -0.00002 0.00132 0.00241 0.00372 1.93715 A33 1.92567 0.00065 -0.00130 0.00575 0.00444 1.93012 A34 1.92814 -0.00033 -0.00031 -0.00194 -0.00226 1.92588 A35 1.91584 -0.00021 -0.00201 -0.00044 -0.00239 1.91345 A36 1.85916 -0.00037 -0.00098 -0.00172 -0.00282 1.85635 A37 1.90601 0.00010 0.00151 -0.00192 -0.00038 1.90563 A38 1.99360 0.00053 0.00013 0.00424 0.00440 1.99800 A39 1.84856 -0.00013 0.00197 0.00111 0.00307 1.85162 A40 1.94016 0.00007 -0.00057 -0.00150 -0.00206 1.93810 A41 1.93303 -0.00008 -0.00235 0.00049 -0.00185 1.93118 A42 1.84942 0.00018 0.00062 -0.00248 -0.00192 1.84750 A43 1.87976 -0.00014 0.00174 -0.00056 0.00119 1.88095 A44 1.97570 -0.00011 0.00203 0.00505 0.00712 1.98282 A45 1.89497 0.00026 -0.00026 -0.00218 -0.00246 1.89251 A46 1.92869 -0.00012 -0.00179 -0.00051 -0.00230 1.92639 A47 1.94916 -0.00011 -0.00106 -0.00373 -0.00477 1.94439 A48 1.86644 0.00030 -0.00011 -0.00242 -0.00252 1.86392 A49 1.93693 -0.00000 -0.00037 -0.00217 -0.00254 1.93439 A50 1.78215 -0.00007 0.00031 0.00209 0.00233 1.78448 A51 1.95693 0.00010 0.00028 0.00324 0.00351 1.96045 A52 1.96539 -0.00022 0.00100 0.00306 0.00408 1.96947 A53 1.78459 0.00015 -0.00116 -0.00216 -0.00344 1.78116 A54 1.96865 -0.00028 0.00090 -0.00221 -0.00126 1.96738 A55 1.91482 0.00025 -0.00113 0.00132 0.00021 1.91503 A56 1.95469 -0.00004 0.00154 0.00077 0.00235 1.95704 A57 1.92692 -0.00019 -0.00046 0.00143 0.00098 1.92790 A58 1.91117 0.00012 0.00019 0.00077 0.00094 1.91211 A59 2.07580 -0.00004 0.00010 0.00002 0.00011 2.07592 A60 2.13147 0.00004 0.00004 0.00002 0.00006 2.13153 A61 2.07592 0.00001 -0.00013 -0.00004 -0.00017 2.07574 A62 2.25173 -0.00019 -0.00029 -0.00077 -0.00107 2.25066 A63 1.83065 -0.00027 -0.00005 -0.00073 -0.00077 1.82988 A64 2.20075 0.00046 0.00035 0.00151 0.00185 2.20260 A65 2.30765 -0.00007 0.00031 0.00007 0.00038 2.30804 A66 1.94662 0.00025 -0.00013 0.00077 0.00063 1.94725 A67 2.02891 -0.00018 -0.00018 -0.00085 -0.00103 2.02788 A68 1.99442 0.00012 -0.00044 0.00018 -0.00026 1.99416 A69 2.10484 -0.00020 0.00026 -0.00075 -0.00050 2.10434 A70 2.18390 0.00009 0.00018 0.00062 0.00078 2.18469 A71 2.24879 0.00008 -0.00003 -0.00037 -0.00041 2.24838 A72 2.01285 0.00000 -0.00005 0.00055 0.00049 2.01334 A73 2.02153 -0.00008 0.00008 -0.00015 -0.00007 2.02146 D1 -2.53783 0.00041 -0.03668 -0.07384 -0.11052 -2.64835 D2 -0.68281 -0.00069 -0.03551 -0.07605 -0.11160 -0.79441 D3 1.57376 -0.00014 -0.03528 -0.07462 -0.10986 1.46389 D4 -2.52522 -0.00030 0.03438 0.05365 0.08802 -2.43720 D5 1.90921 0.00014 0.03636 0.05936 0.09572 2.00492 D6 -0.39692 -0.00102 0.03287 0.04658 0.07946 -0.31747 D7 0.96412 -0.00126 -0.01099 -0.03165 -0.04267 0.92144 D8 2.74543 -0.00033 -0.01165 -0.02817 -0.03985 2.70558 D9 -1.24298 0.00013 -0.00955 -0.02031 -0.02980 -1.27278 D10 -2.13155 0.00120 0.06015 0.11081 0.17083 -1.96072 D11 2.29822 0.00001 0.06211 0.10739 0.16972 2.46794 D12 0.08067 -0.00015 0.06315 0.10714 0.17020 0.25087 D13 -0.74879 0.00152 0.00637 0.02097 0.02735 -0.72144 D14 1.14666 -0.00213 0.00548 0.00168 0.00717 1.15383 D15 -2.93171 0.00102 0.00457 0.01828 0.02284 -2.90886 D16 -1.44408 0.00086 0.05197 0.10142 0.15346 -1.29063 D17 2.95098 -0.00025 0.04646 0.08804 0.13452 3.08550 D18 0.74535 -0.00028 0.04845 0.08952 0.13789 0.88323 D19 2.68741 -0.00051 -0.00952 -0.03688 -0.04641 2.64100 D20 0.58853 -0.00042 -0.01092 -0.03829 -0.04921 0.53931 D21 -1.51155 -0.00006 -0.01117 -0.03384 -0.04501 -1.55655 D22 -1.12807 0.00004 -0.00652 -0.00531 -0.01186 -1.13993 D23 -3.06399 0.00001 -0.00631 -0.00469 -0.01097 -3.07496 D24 1.06941 0.00009 -0.00725 -0.00555 -0.01280 1.05661 D25 -2.37982 -0.00000 -0.01149 -0.00338 -0.01487 -2.39469 D26 -0.21292 0.00029 -0.01319 0.00044 -0.01272 -0.22565 D27 1.88391 0.00022 -0.01360 -0.00338 -0.01700 1.86691 D28 1.96958 -0.00042 0.01271 0.00079 0.01348 1.98306 D29 -0.17948 -0.00035 0.01121 -0.00408 0.00711 -0.17238 D30 -2.24385 -0.00023 0.01211 -0.00192 0.01018 -2.23367 D31 0.00976 -0.00005 0.00339 0.00307 0.00645 0.01621 D32 -3.13268 -0.00006 0.00240 0.00252 0.00492 -3.12776 D33 3.13570 -0.00001 -0.00191 -0.00298 -0.00489 3.13081 D34 -0.00674 -0.00002 -0.00289 -0.00353 -0.00642 -0.01316 D35 1.23173 -0.00049 0.00011 -0.01208 -0.01200 1.21973 D36 -0.85471 -0.00022 0.00275 -0.01239 -0.00959 -0.86431 D37 -2.99590 -0.00055 0.00198 -0.01395 -0.01198 -3.00788 D38 -1.89183 0.00012 -0.00516 0.01389 0.00869 -1.88314 D39 2.30491 0.00038 -0.00252 0.01358 0.01110 2.31601 D40 0.16372 0.00006 -0.00330 0.01202 0.00871 0.17244 D41 0.02052 0.00024 -0.00279 0.01887 0.01607 0.03659 D42 -3.13147 0.00037 -0.00288 0.01982 0.01692 -3.11455 D43 -3.13630 -0.00027 0.00171 -0.00305 -0.00134 -3.13764 D44 -0.00511 -0.00014 0.00161 -0.00210 -0.00048 -0.00559 D45 3.13149 -0.00018 0.00197 -0.01447 -0.01251 3.11897 D46 -0.00264 -0.00045 0.00369 -0.02038 -0.01670 -0.01934 D47 0.00449 0.00032 -0.00224 0.00657 0.00433 0.00882 D48 -3.12964 0.00004 -0.00052 0.00066 0.00015 -3.12950 D49 3.13948 0.00017 -0.00212 0.00170 -0.00043 3.13905 D50 -0.00181 0.00024 -0.00065 0.00629 0.00564 0.00383 D51 -0.00169 -0.00034 0.00179 -0.00788 -0.00610 -0.00778 D52 3.13205 -0.00005 -0.00002 -0.00167 -0.00170 3.13035 D53 3.13732 0.00001 -0.00087 0.00291 0.00204 3.13937 D54 -0.00345 0.00002 0.00008 0.00344 0.00353 0.00008 D55 -0.00224 0.00018 -0.00056 0.00450 0.00394 0.00170 D56 -3.13814 -0.00015 0.00127 -0.00253 -0.00126 -3.13939 D57 3.12943 0.00019 -0.00094 0.00565 0.00472 3.13414 D58 0.00027 0.00005 -0.00082 0.00453 0.00371 0.00398 D59 0.00381 -0.00020 0.00088 -0.00824 -0.00736 -0.00355 D60 3.13969 0.00013 -0.00095 -0.00119 -0.00214 3.13755 D61 1.17738 -0.00019 0.00948 -0.00922 0.00029 1.17767 D62 -3.03161 -0.00010 0.01000 -0.00867 0.00131 -3.03030 D63 -0.88313 -0.00013 0.00890 -0.00749 0.00140 -0.88173 D64 -3.02659 -0.00010 0.01033 -0.00914 0.00121 -3.02538 D65 -0.95239 -0.00001 0.01085 -0.00860 0.00223 -0.95016 D66 1.19609 -0.00005 0.00975 -0.00742 0.00232 1.19841 D67 -0.88585 -0.00008 0.00995 -0.00601 0.00397 -0.88188 D68 1.18834 0.00001 0.01047 -0.00546 0.00499 1.19333 D69 -2.94637 -0.00002 0.00936 -0.00428 0.00508 -2.94128 D70 0.51746 -0.00009 0.00974 0.00312 0.01284 0.53030 D71 2.61992 -0.00019 0.01132 0.00162 0.01291 2.63283 D72 -1.52769 -0.00005 0.01137 0.00204 0.01340 -1.51429 D73 2.63551 -0.00027 0.00658 0.00398 0.01056 2.64607 D74 -1.54521 -0.00037 0.00816 0.00248 0.01063 -1.53458 D75 0.59037 -0.00023 0.00821 0.00290 0.01111 0.60148 D76 -1.55719 -0.00002 0.00883 0.00730 0.01613 -1.54105 D77 0.54528 -0.00012 0.01041 0.00580 0.01620 0.56148 D78 2.68086 0.00002 0.01045 0.00622 0.01669 2.69754 D79 -1.49415 0.00007 -0.00393 0.01024 0.00631 -1.48784 D80 0.49468 0.00033 -0.00433 0.00703 0.00268 0.49736 D81 2.60260 0.00008 -0.00282 0.01351 0.01069 2.61329 D82 2.66716 0.00012 -0.00265 0.00829 0.00564 2.67280 D83 -1.62720 0.00038 -0.00305 0.00508 0.00201 -1.62519 D84 0.48072 0.00012 -0.00154 0.01157 0.01002 0.49074 D85 0.53743 -0.00006 -0.00244 0.00793 0.00549 0.54292 D86 2.52625 0.00020 -0.00283 0.00472 0.00186 2.52811 D87 -1.64901 -0.00005 -0.00133 0.01120 0.00987 -1.63914 D88 1.44997 -0.00023 -0.00424 -0.01125 -0.01549 1.43448 D89 -0.66217 0.00004 -0.00538 -0.00771 -0.01308 -0.67525 D90 -2.79677 0.00005 -0.00636 -0.01025 -0.01663 -2.81340 D91 -0.59915 -0.00019 -0.00315 -0.00706 -0.01020 -0.60935 D92 -2.71129 0.00007 -0.00429 -0.00352 -0.00779 -2.71908 D93 1.43729 0.00009 -0.00527 -0.00607 -0.01133 1.42596 D94 -2.70118 -0.00017 -0.00416 -0.01370 -0.01786 -2.71904 D95 1.46987 0.00010 -0.00530 -0.01016 -0.01545 1.45442 D96 -0.66474 0.00011 -0.00627 -0.01271 -0.01900 -0.68374 D97 0.00787 -0.00007 0.00245 -0.00096 0.00150 0.00937 D98 -3.13404 -0.00014 0.00093 -0.00572 -0.00479 -3.13883 D99 -3.13457 -0.00008 0.00147 -0.00151 -0.00004 -3.13460 D100 0.00671 -0.00015 -0.00005 -0.00627 -0.00632 0.00038 D101 0.00446 -0.00005 -0.00065 -0.00255 -0.00320 0.00126 D102 -3.13688 -0.00000 0.00057 0.00124 0.00181 -3.13507 D103 3.13606 0.00006 -0.00074 -0.00165 -0.00240 3.13366 D104 -0.00528 0.00011 0.00047 0.00214 0.00261 -0.00268 Item Value Threshold Converged? Maximum Force 0.004467 0.002500 NO RMS Force 0.000797 0.001667 YES Maximum Displacement 0.726819 0.010000 NO RMS Displacement 0.126294 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.915982 0.000000 3 O 1.666057 1.619713 0.000000 4 O 1.591441 3.991832 2.468665 0.000000 5 O 1.599764 3.163208 2.552567 2.509329 0.000000 6 O 3.848181 1.587894 2.554743 4.972863 4.465367 7 O 4.041550 1.610020 2.531680 4.665208 4.171548 8 O 6.128980 8.235563 6.637197 4.799151 7.263458 9 O 4.484845 6.569787 5.059745 2.894825 5.098599 10 O 1.474030 3.645820 2.621561 2.616114 2.647295 11 O 3.173497 1.481310 2.586077 4.478970 2.755964 12 N 8.700870 10.728535 9.735503 7.741052 7.998664 13 N 6.208489 8.448123 7.037853 4.729810 6.376750 14 N 7.843396 9.837308 8.616320 6.489441 7.625147 15 N 6.988807 9.326351 8.264585 6.184598 6.358045 16 N 5.359781 7.965520 6.646042 4.289498 5.245171 17 C 2.642482 5.314106 3.748698 1.452460 3.597395 18 C 5.723392 7.965742 6.446612 4.164969 6.250224 19 C 3.857151 6.133555 4.526418 2.401068 4.846138 20 C 5.125281 7.539717 5.920318 3.807253 6.148447 21 C 5.864288 8.393967 6.805176 4.449303 6.567504 22 C 7.531138 9.724982 8.634340 6.528524 6.960932 23 C 6.035928 8.420546 7.092243 4.755639 5.939408 24 C 7.112833 9.302761 8.091463 5.891210 6.789759 25 C 7.319604 9.324763 8.001873 5.842756 7.356142 26 C 5.943094 8.479474 7.315124 5.134720 5.510024 27 H 2.144527 2.710301 2.640787 3.345703 0.987626 28 H 4.129041 2.170975 2.831506 4.576844 3.982536 29 H 4.037929 2.171860 2.644349 4.939564 4.920809 30 H 5.964930 7.880286 6.316549 4.773180 7.246462 31 H 9.129998 11.142564 10.226448 8.303218 8.308083 32 H 9.255957 11.177989 10.178312 8.200934 8.602270 33 H 2.712341 5.390213 3.860858 2.084267 3.919295 34 H 3.112137 5.917667 4.450987 2.073825 3.637798 35 H 6.533813 8.565399 7.062228 4.947852 7.126770 36 H 3.870243 5.730715 4.147361 2.549081 5.049383 37 H 5.108343 7.651494 6.051647 4.040044 6.211717 38 H 6.927423 9.437348 7.838091 5.519694 7.656774 39 H 5.678076 8.387204 6.838522 4.401589 6.222988 40 H 7.857380 9.696046 8.368928 6.323868 8.013588 41 H 5.780918 8.384040 7.280811 5.224346 5.307336 6 7 8 9 10 6 O 0.000000 7 O 2.478165 0.000000 8 O 8.694562 8.586263 0.000000 9 O 7.524478 6.766056 3.067374 0.000000 10 O 4.075597 5.027796 6.316021 5.297366 0.000000 11 O 2.591915 2.633657 9.091195 7.190448 3.814667 12 N 12.166391 10.939167 8.887521 6.571902 9.561113 13 N 9.580190 8.630000 4.364569 2.351172 7.004748 14 N 11.142339 9.845230 6.528480 4.399850 8.794216 15 N 10.667163 9.834422 7.734843 5.547004 7.632267 16 N 9.136007 8.538407 5.389155 3.419427 5.915514 17 C 6.110817 6.062604 3.767175 2.433151 3.026498 18 C 8.918144 8.180933 2.941017 1.426231 6.398132 19 C 6.863231 6.577080 2.456980 1.433727 4.347020 20 C 8.135696 8.061250 1.425381 2.379662 5.294476 21 C 9.191962 8.854495 2.367807 2.372165 6.188757 22 C 11.104547 10.031844 7.664284 5.384587 8.331921 23 C 9.639991 8.757886 5.289381 3.127518 6.784147 24 C 10.623631 9.509848 6.498462 4.253620 7.968792 25 C 10.523586 9.314567 5.333712 3.389984 8.238029 26 C 9.723908 9.114718 6.704146 4.681032 6.463242 27 H 4.001012 3.828456 8.122194 6.016265 2.969214 28 H 3.359969 0.970964 8.601684 6.492356 5.310590 29 H 0.969441 2.731679 8.199321 7.284636 4.233164 30 H 8.180991 8.240614 0.970126 3.530782 6.059373 31 H 12.596655 11.419297 9.700923 7.382278 9.938221 32 H 12.624716 11.259953 9.071113 6.774033 10.191437 33 H 5.942176 6.334141 3.924106 3.380981 2.534877 34 H 6.852171 6.702402 4.254364 2.632640 3.489049 35 H 9.463393 8.623312 2.890247 2.065046 7.242122 36 H 6.306626 6.053020 2.546417 2.054812 4.379318 37 H 8.127477 8.366228 2.086386 3.303086 4.970241 38 H 10.184279 9.867438 2.497233 3.295745 7.182920 39 H 9.248003 8.987362 3.305358 2.844679 5.921822 40 H 10.834202 9.551833 5.274972 3.656987 8.802032 41 H 9.567569 9.189181 7.109960 5.272733 6.105866 11 12 13 14 15 11 O 0.000000 12 N 10.477135 0.000000 13 N 8.801510 4.623722 0.000000 14 N 10.016967 3.062696 2.262220 0.000000 15 N 9.013639 2.323289 4.042859 3.715551 0.000000 16 N 7.961544 4.170747 2.462246 3.592568 2.415873 17 C 5.770846 7.508358 4.126453 6.146837 5.812623 18 C 8.516522 6.046922 1.450440 3.645128 5.200580 19 C 6.826742 7.612715 3.494639 5.675710 6.243002 20 C 8.213715 7.940267 3.667143 5.923562 6.554769 21 C 8.911972 6.694610 2.511719 4.673844 5.480282 22 C 9.541717 1.351402 3.526535 2.555847 1.345803 23 C 8.541950 3.647235 1.385589 2.300136 2.680705 24 C 9.334186 2.418218 2.206087 1.383511 2.375232 25 C 9.680265 4.275414 1.384201 1.308833 4.431915 26 C 8.245860 3.539544 3.565543 4.026815 1.341052 27 H 1.924424 8.768585 7.337288 8.515108 7.168132 28 H 2.834799 10.240762 8.182310 9.220603 9.273465 29 H 3.423617 12.369833 9.455689 11.116880 10.898003 30 H 8.834266 9.678318 5.162959 7.347372 8.446633 31 H 10.764960 1.007309 5.517119 4.066880 2.512667 32 H 11.009503 1.006880 4.729560 2.785759 3.239675 33 H 5.860621 8.407508 5.064135 7.139326 6.567420 34 H 6.140433 6.617629 3.676885 5.559538 4.795688 35 H 9.236335 6.598089 2.046413 3.854860 6.055905 36 H 6.632080 8.525271 4.340339 6.451669 7.242096 37 H 8.258612 8.463693 4.493879 6.725237 6.852008 38 H 9.990016 7.082545 3.034407 4.957672 6.046361 39 H 8.731896 6.162506 2.615359 4.619046 4.691031 40 H 10.184382 5.187209 2.147296 2.125104 5.510202 41 H 8.029506 4.378502 4.487039 5.113088 2.056360 16 17 18 19 20 16 N 0.000000 17 C 3.601509 0.000000 18 C 3.135778 3.386358 0.000000 19 C 3.909773 1.524262 2.352813 0.000000 20 C 4.154818 2.570532 2.378250 1.547560 0.000000 21 C 3.216096 3.247754 1.535887 2.390570 1.523194 22 C 2.820030 6.201653 4.887876 6.338299 6.651446 23 C 1.342857 4.184134 2.555374 4.049558 4.299492 24 C 2.444423 5.497222 3.631573 5.343239 5.624304 25 C 3.525354 5.413545 2.522956 4.690458 4.877885 26 C 1.337540 4.615449 4.438131 5.155616 5.436320 27 H 6.198601 4.492372 7.207665 5.730483 7.048630 28 H 8.134758 6.015037 7.873301 6.501011 8.030373 29 H 9.206959 5.986576 8.672419 6.562262 7.779193 30 H 6.061694 3.865296 3.719770 2.661709 1.960382 31 H 4.724598 8.097685 6.911176 8.344565 8.681518 32 H 4.779139 7.994701 6.179772 7.932074 8.250035 33 H 4.363021 1.094139 4.218440 2.171482 2.792946 34 H 2.622582 1.093461 3.270915 2.165916 2.895179 35 H 4.153930 4.262240 1.096551 2.990309 2.868432 36 H 4.959519 2.141852 3.123678 1.098050 2.187208 37 H 4.463937 2.666873 3.348257 2.212271 1.098785 38 H 3.969567 4.295320 2.201622 3.349797 2.183072 39 H 2.428126 3.141305 2.164866 2.806616 2.163025 40 H 4.513118 5.927536 2.792722 4.973008 5.106841 41 H 2.058460 4.692011 5.163825 5.492722 5.756064 21 22 23 24 25 21 C 0.000000 22 C 5.447973 0.000000 23 C 3.141426 2.385127 0.000000 24 C 4.387884 1.411575 1.398009 0.000000 25 C 3.705309 3.513772 2.207018 2.117355 0.000000 26 C 4.501995 2.305984 2.217119 2.663761 4.355433 27 H 7.533434 7.794195 6.893233 7.688075 8.277519 28 H 8.672005 9.404914 8.273938 8.915509 8.771524 29 H 8.927695 11.271666 9.646007 10.678841 10.398195 30 H 3.219665 8.435381 6.051341 7.292675 6.147006 31 H 7.461903 2.042323 4.427367 3.321530 5.261936 32 H 6.967149 2.053026 4.005414 2.631117 4.087480 33 H 3.749342 7.080231 5.092313 6.441274 6.390279 34 H 3.074286 5.293573 3.421149 4.730507 4.999784 35 H 2.184253 5.561513 3.376583 4.203961 2.570694 36 H 3.294906 7.287281 5.021870 6.248989 5.396516 37 H 2.197016 7.138826 4.888240 6.259764 5.775896 38 H 1.092009 5.916858 3.756287 4.832919 3.975278 39 H 1.092994 4.867041 2.721035 4.026762 3.907413 40 H 4.056070 4.547031 3.234742 3.173669 1.082203 41 H 5.003114 3.266485 3.205536 3.750449 5.390678 26 27 28 29 30 26 C 0.000000 27 H 6.381062 0.000000 28 H 8.656981 3.708075 0.000000 29 H 9.912925 4.619413 3.649386 0.000000 30 H 7.362626 8.037178 8.357121 7.614334 0.000000 31 H 3.846158 9.022460 10.715136 12.864226 10.477377 32 H 4.354530 9.376785 10.528845 12.785974 9.883555 33 H 5.295412 4.702536 6.440787 5.784479 3.844490 34 H 3.558570 4.595609 6.546637 6.839930 4.552960 35 H 5.418418 8.057050 8.316102 9.135325 3.681656 36 H 6.184482 5.829897 6.075049 5.883179 2.388578 37 H 5.631632 7.075282 8.421386 7.792725 2.339394 38 H 5.173541 8.622237 9.693106 9.872985 3.439106 39 H 3.621799 7.197643 8.782666 9.086181 4.064114 40 H 5.418315 8.916931 9.024293 10.628969 6.065550 41 H 1.087038 6.118931 8.797852 9.815111 7.692447 31 32 33 34 35 31 H 0.000000 32 H 1.747774 0.000000 33 H 8.947320 8.943846 0.000000 34 H 7.152925 7.178928 1.795744 0.000000 35 H 7.524011 6.576071 5.044659 4.299092 0.000000 36 H 9.278019 8.791691 2.545051 3.051616 3.478767 37 H 9.124328 8.871319 2.472876 2.955615 3.924289 38 H 7.867731 7.279118 4.691082 4.129527 2.417895 39 H 6.833853 6.571241 3.606647 2.631528 3.048087 40 H 6.190082 4.855659 6.885698 5.680922 2.390537 41 H 4.493271 5.271403 5.191280 3.604035 6.202530 36 37 38 39 40 36 H 0.000000 37 H 2.783003 0.000000 38 H 4.120015 2.717650 0.000000 39 H 3.853891 2.429740 1.784978 0.000000 40 H 5.514495 6.097422 4.175775 4.505123 0.000000 41 H 6.509049 5.754388 5.703091 4.019229 6.437748 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.595219 -0.219357 -0.860875 2 15 0 -5.001670 -0.838989 0.664904 3 8 0 -3.690765 0.062874 0.362183 4 8 0 -1.308311 0.420020 -0.176951 5 8 0 -2.339215 -1.794656 -0.750693 6 8 0 -6.245047 0.086356 0.319713 7 8 0 -5.061242 -0.874312 2.273434 8 8 0 1.253005 4.475290 -0.014787 9 8 0 1.107400 1.562645 0.936046 10 8 0 -3.017723 0.343859 -2.155881 11 8 0 -4.976221 -2.146365 -0.031084 12 7 0 5.421710 -3.363844 0.382582 13 7 0 3.299763 0.717904 0.846778 14 7 0 4.770753 -0.720969 1.786709 15 7 0 3.937229 -2.670392 -1.264571 16 7 0 2.743692 -0.571822 -1.175609 17 6 0 -0.376925 1.213147 -0.959965 18 6 0 2.475990 1.905768 0.727806 19 6 0 0.267821 2.224480 -0.019284 20 6 0 1.174790 3.250645 -0.739934 21 6 0 2.545689 2.593778 -0.643592 22 6 0 4.560826 -2.437970 -0.094830 23 6 0 3.378576 -0.368209 -0.009963 24 6 0 4.292347 -1.236137 0.595142 25 6 0 4.154100 0.428247 1.896644 26 6 0 3.083936 -1.743402 -1.723920 27 1 0 -3.202606 -2.273924 -0.766901 28 1 0 -4.379893 -1.453172 2.652190 29 1 0 -6.148746 1.004578 0.615368 30 1 0 0.373226 4.884086 -0.010233 31 1 0 5.590151 -4.201019 -0.151681 32 1 0 5.906770 -3.207512 1.250963 33 1 0 -0.923906 1.717394 -1.762265 34 1 0 0.377806 0.541496 -1.378202 35 1 0 2.802956 2.583491 1.525433 36 1 0 -0.527972 2.740129 0.534371 37 1 0 0.859750 3.430130 -1.777172 38 1 0 3.356469 3.322341 -0.709280 39 1 0 2.665044 1.841887 -1.427843 40 1 0 4.269142 1.121215 2.719884 41 1 0 2.605160 -1.979863 -2.670763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2747721 0.0856944 0.0743413 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2865.0767435783 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74295172 A.U. after 12 cycles Convg = 0.8185D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005307073 RMS 0.000643363 Step number 20 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 4.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00318 0.00388 0.00612 0.01117 Eigenvalues --- 0.01383 0.01429 0.02100 0.02153 0.02224 Eigenvalues --- 0.02263 0.02340 0.02377 0.02386 0.02550 Eigenvalues --- 0.02660 0.02891 0.02909 0.03099 0.03734 Eigenvalues --- 0.04110 0.04263 0.04834 0.04989 0.05180 Eigenvalues --- 0.05309 0.05422 0.05476 0.05523 0.05564 Eigenvalues --- 0.05707 0.05772 0.06049 0.06396 0.06602 Eigenvalues --- 0.06978 0.07643 0.08018 0.09498 0.11593 Eigenvalues --- 0.11826 0.12256 0.13727 0.14001 0.14753 Eigenvalues --- 0.14964 0.15043 0.15860 0.15904 0.16000 Eigenvalues --- 0.16000 0.16011 0.16019 0.16091 0.16338 Eigenvalues --- 0.16593 0.16721 0.17425 0.17627 0.20179 Eigenvalues --- 0.21177 0.21632 0.21888 0.22140 0.22973 Eigenvalues --- 0.23656 0.23904 0.24379 0.24946 0.25011 Eigenvalues --- 0.25036 0.25414 0.25668 0.27385 0.27941 Eigenvalues --- 0.29079 0.32708 0.33753 0.33909 0.34076 Eigenvalues --- 0.34260 0.34294 0.34465 0.34560 0.34970 Eigenvalues --- 0.38989 0.39020 0.39765 0.41518 0.43186 Eigenvalues --- 0.44046 0.44378 0.44824 0.49054 0.50251 Eigenvalues --- 0.50860 0.51106 0.51595 0.52273 0.53341 Eigenvalues --- 0.53590 0.56373 0.56441 0.60155 0.61101 Eigenvalues --- 0.62227 0.65062 0.77048 0.77326 0.79296 Eigenvalues --- 0.91373 0.93265 0.93603 0.97460 0.98323 Eigenvalues --- 0.99954 1.019131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.368 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.57069 -0.85975 0.28906 Cosine: 0.887 > 0.840 Length: 1.155 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.08046265 RMS(Int)= 0.00199258 Iteration 2 RMS(Cart)= 0.00403359 RMS(Int)= 0.00010764 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00010756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14839 0.00037 0.00063 0.00256 0.00319 3.15158 R2 3.00739 -0.00069 -0.00089 -0.00127 -0.00216 3.00523 R3 3.02312 -0.00185 -0.00271 -0.00699 -0.00971 3.01341 R4 2.78551 0.00105 0.00042 0.00114 0.00156 2.78707 R5 3.06081 0.00057 0.00044 0.00256 0.00300 3.06381 R6 3.00068 0.00374 0.00197 0.00962 0.01159 3.01227 R7 3.04250 -0.00143 -0.00252 -0.00453 -0.00705 3.03545 R8 2.79927 -0.00031 -0.00099 -0.00284 -0.00383 2.79544 R9 2.74475 0.00010 0.00027 0.00067 0.00094 2.74569 R10 1.86634 0.00029 -0.00012 -0.00103 -0.00115 1.86519 R11 1.83198 0.00214 0.00078 0.00263 0.00341 1.83539 R12 1.83486 0.00147 0.00105 0.00252 0.00357 1.83842 R13 2.69358 0.00006 0.00109 0.00486 0.00595 2.69953 R14 1.83327 -0.00002 -0.00006 0.00012 0.00006 1.83334 R15 2.69519 -0.00079 0.00138 0.00453 0.00594 2.70113 R16 2.70935 -0.00053 -0.00007 -0.00147 -0.00154 2.70781 R17 2.55378 0.00041 0.00066 0.00101 0.00168 2.55546 R18 1.90354 0.00087 0.00088 0.00164 0.00252 1.90606 R19 1.90273 0.00086 0.00087 0.00154 0.00241 1.90514 R20 2.74094 0.00035 -0.00072 -0.00583 -0.00655 2.73439 R21 2.61838 0.00064 0.00078 0.00246 0.00334 2.62172 R22 2.61576 0.00057 0.00079 0.00173 0.00262 2.61838 R23 2.61446 0.00085 0.00071 0.00198 0.00257 2.61702 R24 2.47334 -0.00027 -0.00087 -0.00062 -0.00152 2.47182 R25 2.54320 -0.00004 0.00028 0.00005 0.00032 2.54352 R26 2.53422 -0.00033 0.00002 -0.00027 -0.00027 2.53396 R27 2.53763 -0.00007 -0.00026 -0.00125 -0.00150 2.53613 R28 2.52758 0.00033 -0.00009 0.00035 0.00026 2.52784 R29 2.88044 -0.00070 0.00186 -0.00210 -0.00025 2.88019 R30 2.06762 0.00015 0.00063 0.00098 0.00162 2.06924 R31 2.06634 0.00019 -0.00015 -0.00040 -0.00055 2.06579 R32 2.90241 0.00036 0.00038 0.00110 0.00148 2.90389 R33 2.07218 -0.00005 -0.00025 -0.00000 -0.00025 2.07193 R34 2.92447 -0.00026 -0.00242 -0.00365 -0.00610 2.91837 R35 2.07501 0.00005 0.00015 0.00053 0.00069 2.07570 R36 2.87842 0.00004 -0.00055 -0.00242 -0.00298 2.87543 R37 2.07640 0.00023 -0.00002 0.00004 0.00002 2.07642 R38 2.06360 0.00008 0.00011 -0.00006 0.00006 2.06366 R39 2.06546 -0.00035 0.00004 -0.00003 0.00001 2.06547 R40 2.66749 -0.00007 -0.00045 0.00002 -0.00043 2.66706 R41 2.64185 -0.00014 -0.00024 -0.00078 -0.00106 2.64079 R42 2.04507 0.00051 0.00067 0.00117 0.00184 2.04691 R43 2.05421 0.00059 0.00072 0.00131 0.00203 2.05623 A1 1.71954 0.00132 0.00374 0.01597 0.01971 1.73925 A2 1.79413 -0.00087 -0.00181 -0.00935 -0.01114 1.78299 A3 1.97332 -0.00030 -0.00482 -0.01213 -0.01697 1.95635 A4 1.80968 -0.00097 -0.00289 -0.00656 -0.00938 1.80030 A5 2.04410 0.00024 0.00138 0.00426 0.00571 2.04981 A6 2.07445 0.00057 0.00403 0.00791 0.01188 2.08632 A7 1.84277 0.00078 0.00392 0.01545 0.01959 1.86237 A8 1.80173 -0.00167 -0.01238 -0.02916 -0.04150 1.76023 A9 1.97111 -0.00045 0.00083 -0.00289 -0.00183 1.96928 A10 1.77318 0.00076 0.00621 0.01107 0.01737 1.79054 A11 2.01046 -0.00108 -0.00651 -0.01641 -0.02309 1.98737 A12 2.03833 0.00166 0.00758 0.02183 0.02940 2.06773 A13 2.18350 -0.00531 -0.00459 -0.01794 -0.02253 2.16097 A14 2.10162 -0.00036 0.00157 0.00924 0.01081 2.11243 A15 1.91434 0.00071 0.00928 0.01047 0.01975 1.93408 A16 1.99093 -0.00028 -0.00308 -0.00697 -0.01005 1.98088 A17 1.95718 -0.00008 0.00205 0.00814 0.01020 1.96737 A18 1.89090 0.00005 -0.00174 -0.00123 -0.00297 1.88793 A19 1.93219 0.00001 0.00046 -0.00068 0.00011 1.93231 A20 2.08123 -0.00004 -0.00014 -0.00046 -0.00056 2.08067 A21 2.10040 0.00000 0.00011 0.00049 0.00065 2.10105 A22 2.10124 0.00003 -0.00008 -0.00002 -0.00005 2.10119 A23 2.24407 0.00009 0.00039 -0.00191 -0.00228 2.24178 A24 2.19460 0.00008 -0.00045 0.00112 -0.00012 2.19448 A25 1.84402 -0.00018 -0.00032 -0.00056 -0.00119 1.84283 A26 1.80943 -0.00003 -0.00043 0.00043 -0.00004 1.80939 A27 2.06368 -0.00018 0.00004 -0.00050 -0.00049 2.06319 A28 1.94807 -0.00015 -0.00016 -0.00019 -0.00033 1.94774 A29 1.87638 0.00045 -0.00095 -0.00329 -0.00423 1.87215 A30 1.90328 0.00002 -0.00020 0.00258 0.00238 1.90566 A31 1.88956 -0.00025 -0.00279 -0.00067 -0.00344 1.88612 A32 1.93715 -0.00017 0.00016 0.00110 0.00125 1.93840 A33 1.93012 -0.00002 0.00447 0.00159 0.00606 1.93618 A34 1.92588 -0.00001 -0.00083 -0.00138 -0.00223 1.92365 A35 1.91345 -0.00014 0.00163 -0.00447 -0.00290 1.91055 A36 1.85635 -0.00017 -0.00015 -0.00271 -0.00268 1.85367 A37 1.90563 0.00006 -0.00247 0.00057 -0.00196 1.90367 A38 1.99800 0.00005 0.00232 0.00399 0.00625 2.00425 A39 1.85162 0.00001 -0.00119 0.00341 0.00224 1.85386 A40 1.93810 0.00019 -0.00033 -0.00097 -0.00135 1.93676 A41 1.93118 -0.00025 0.00245 -0.00840 -0.00595 1.92523 A42 1.84750 0.00050 -0.00202 0.00119 -0.00075 1.84675 A43 1.88095 -0.00015 -0.00191 0.00645 0.00450 1.88545 A44 1.98282 -0.00058 0.00104 0.00219 0.00314 1.98597 A45 1.89251 0.00049 -0.00101 0.00219 0.00119 1.89371 A46 1.92639 -0.00001 0.00136 -0.00347 -0.00211 1.92428 A47 1.94439 0.00012 -0.00114 -0.00229 -0.00344 1.94094 A48 1.86392 0.00049 -0.00128 0.00186 0.00059 1.86452 A49 1.93439 -0.00011 -0.00089 -0.00076 -0.00164 1.93275 A50 1.78448 -0.00062 0.00087 0.00051 0.00145 1.78594 A51 1.96045 0.00026 0.00159 0.00144 0.00300 1.96345 A52 1.96947 -0.00016 0.00083 -0.00069 0.00009 1.96956 A53 1.78116 0.00018 -0.00024 0.00040 0.00035 1.78151 A54 1.96738 -0.00001 -0.00206 -0.00201 -0.00416 1.96322 A55 1.91503 0.00004 0.00180 0.00243 0.00419 1.91923 A56 1.95704 -0.00023 -0.00095 -0.00345 -0.00447 1.95257 A57 1.92790 -0.00009 0.00125 0.00187 0.00308 1.93097 A58 1.91211 0.00010 0.00026 0.00087 0.00116 1.91327 A59 2.07592 -0.00019 -0.00008 -0.00071 -0.00079 2.07513 A60 2.13153 0.00009 -0.00002 0.00075 0.00074 2.13227 A61 2.07574 0.00010 0.00010 -0.00004 0.00005 2.07579 A62 2.25066 -0.00004 -0.00017 -0.00048 -0.00076 2.24990 A63 1.82988 0.00005 -0.00036 0.00018 -0.00002 1.82986 A64 2.20260 -0.00001 0.00054 0.00031 0.00079 2.20339 A65 2.30804 -0.00005 -0.00025 -0.00006 -0.00029 2.30774 A66 1.94725 0.00000 0.00055 -0.00006 0.00046 1.94771 A67 2.02788 0.00004 -0.00032 0.00012 -0.00016 2.02772 A68 1.99416 0.00015 0.00051 -0.00003 0.00064 1.99480 A69 2.10434 -0.00019 -0.00067 -0.00102 -0.00179 2.10254 A70 2.18469 0.00003 0.00018 0.00106 0.00114 2.18583 A71 2.24838 0.00020 -0.00019 0.00031 0.00011 2.24850 A72 2.01334 -0.00016 0.00036 -0.00043 -0.00007 2.01326 A73 2.02146 -0.00004 -0.00016 0.00013 -0.00004 2.02142 D1 -2.64835 0.00150 -0.00838 0.05769 0.04929 -2.59906 D2 -0.79441 0.00065 -0.01075 0.05321 0.04233 -0.75208 D3 1.46389 0.00054 -0.01009 0.04850 0.03856 1.50245 D4 -2.43720 -0.00078 -0.00103 -0.01610 -0.01721 -2.45441 D5 2.00492 -0.00004 0.00042 -0.00949 -0.00904 1.99588 D6 -0.31747 -0.00012 -0.00366 -0.01782 -0.02143 -0.33890 D7 0.92144 -0.00087 -0.00797 -0.03252 -0.04055 0.88089 D8 2.70558 0.00000 -0.00537 -0.02012 -0.02545 2.68013 D9 -1.27278 -0.00013 -0.00276 -0.01390 -0.01663 -1.28941 D10 -1.96072 0.00137 0.00781 0.06415 0.07181 -1.88892 D11 2.46794 0.00089 0.00426 0.05753 0.06207 2.53001 D12 0.25087 0.00028 0.00298 0.05271 0.05556 0.30643 D13 -0.72144 0.00018 0.00611 0.00777 0.01372 -0.70773 D14 1.15383 -0.00111 -0.00408 -0.01514 -0.01895 1.13488 D15 -2.90886 0.00089 0.00622 0.01064 0.01675 -2.89211 D16 -1.29063 0.00041 0.01009 0.00599 0.01610 -1.27452 D17 3.08550 -0.00017 0.00750 -0.00536 0.00254 3.08804 D18 0.88323 -0.00041 0.00645 -0.00651 -0.00048 0.88275 D19 2.64100 -0.00023 -0.01229 -0.00942 -0.02171 2.61929 D20 0.53931 -0.00030 -0.01180 -0.01029 -0.02209 0.51722 D21 -1.55655 -0.00015 -0.00903 -0.00973 -0.01875 -1.57531 D22 -1.13993 -0.00016 0.00295 -0.00998 -0.00699 -1.14692 D23 -3.07496 0.00025 0.00315 -0.01049 -0.00739 -3.08235 D24 1.05661 0.00019 0.00351 -0.01039 -0.00688 1.04973 D25 -2.39469 0.00031 0.00864 -0.00288 0.00576 -2.38892 D26 -0.22565 0.00018 0.01240 -0.00240 0.00996 -0.21569 D27 1.86691 0.00034 0.01058 -0.00479 0.00580 1.87271 D28 1.98306 -0.00084 -0.01125 0.00018 -0.01104 1.97202 D29 -0.17238 -0.00030 -0.01265 0.00170 -0.01090 -0.18328 D30 -2.23367 -0.00048 -0.01225 0.00194 -0.01028 -2.24396 D31 0.01621 -0.00008 -0.00137 -0.00105 -0.00242 0.01379 D32 -3.12776 -0.00007 -0.00077 -0.00304 -0.00382 -3.13158 D33 3.13081 -0.00002 0.00005 -0.00039 -0.00034 3.13047 D34 -0.01316 -0.00001 0.00064 -0.00238 -0.00174 -0.01490 D35 1.21973 -0.00047 -0.00702 -0.02014 -0.02709 1.19264 D36 -0.86431 -0.00019 -0.00958 -0.01608 -0.02570 -0.89000 D37 -3.00788 -0.00046 -0.00979 -0.01987 -0.02964 -3.03752 D38 -1.88314 0.00003 0.01265 0.03292 0.04562 -1.83752 D39 2.31601 0.00031 0.01010 0.03698 0.04701 2.36302 D40 0.17244 0.00004 0.00989 0.03319 0.04306 0.21550 D41 0.03659 0.00018 0.01332 0.03825 0.05149 0.08808 D42 -3.11455 0.00023 0.01395 0.03926 0.05311 -3.06144 D43 -3.13764 -0.00024 -0.00331 -0.00643 -0.00972 3.13583 D44 -0.00559 -0.00019 -0.00268 -0.00542 -0.00810 -0.01369 D45 3.11897 -0.00020 -0.01008 -0.03800 -0.04817 3.07080 D46 -0.01934 -0.00035 -0.01503 -0.04157 -0.05667 -0.07600 D47 0.00882 0.00020 0.00582 0.00511 0.01093 0.01974 D48 -3.12950 0.00005 0.00086 0.00154 0.00244 -3.12706 D49 3.13905 0.00010 0.00292 -0.00050 0.00242 3.14147 D50 0.00383 -0.00002 0.00419 -0.00142 0.00279 0.00662 D51 -0.00778 -0.00011 -0.00615 -0.00231 -0.00847 -0.01625 D52 3.13035 0.00005 -0.00093 0.00144 0.00049 3.13084 D53 3.13937 -0.00003 0.00247 -0.00002 0.00245 -3.14137 D54 0.00008 -0.00004 0.00189 0.00190 0.00380 0.00387 D55 0.00170 0.00001 0.00308 0.00046 0.00354 0.00524 D56 -3.13939 -0.00004 -0.00262 0.00245 -0.00017 -3.13957 D57 3.13414 -0.00005 0.00409 -0.00121 0.00287 3.13701 D58 0.00398 -0.00010 0.00334 -0.00242 0.00094 0.00492 D59 -0.00355 0.00006 -0.00552 -0.00030 -0.00582 -0.00937 D60 3.13755 0.00011 0.00020 -0.00229 -0.00209 3.13546 D61 1.17767 -0.00018 -0.01397 0.01532 0.00129 1.17896 D62 -3.03030 -0.00010 -0.01417 0.01238 -0.00176 -3.03206 D63 -0.88173 -0.00015 -0.01247 0.01101 -0.00145 -0.88318 D64 -3.02538 0.00002 -0.01471 0.01707 0.00231 -3.02307 D65 -0.95016 0.00010 -0.01491 0.01413 -0.00075 -0.95091 D66 1.19841 0.00005 -0.01321 0.01276 -0.00044 1.19797 D67 -0.88188 -0.00013 -0.01256 0.01718 0.00459 -0.87730 D68 1.19333 -0.00005 -0.01276 0.01424 0.00153 1.19486 D69 -2.94128 -0.00010 -0.01106 0.01288 0.00184 -2.93944 D70 0.53030 0.00006 -0.00719 0.00222 -0.00497 0.52533 D71 2.63283 -0.00010 -0.00951 -0.00264 -0.01211 2.62073 D72 -1.51429 0.00005 -0.00930 -0.00116 -0.01046 -1.52475 D73 2.64607 -0.00020 -0.00379 -0.00288 -0.00667 2.63940 D74 -1.53458 -0.00036 -0.00610 -0.00773 -0.01381 -1.54839 D75 0.60148 -0.00021 -0.00590 -0.00625 -0.01217 0.58931 D76 -1.54105 -0.00002 -0.00395 0.00369 -0.00030 -1.54135 D77 0.56148 -0.00018 -0.00627 -0.00117 -0.00744 0.55404 D78 2.69754 -0.00003 -0.00606 0.00031 -0.00579 2.69175 D79 -1.48784 -0.00007 0.00946 -0.00107 0.00840 -1.47944 D80 0.49736 0.00021 0.00798 0.00040 0.00843 0.50578 D81 2.61329 -0.00023 0.01031 0.00062 0.01094 2.62423 D82 2.67280 0.00024 0.00717 0.00726 0.01444 2.68724 D83 -1.62519 0.00053 0.00569 0.00873 0.01447 -1.61072 D84 0.49074 0.00009 0.00802 0.00895 0.01698 0.50773 D85 0.54292 0.00002 0.00676 0.00546 0.01223 0.55515 D86 2.52811 0.00031 0.00529 0.00693 0.01226 2.54038 D87 -1.63914 -0.00013 0.00761 0.00714 0.01478 -1.62437 D88 1.43448 0.00005 -0.00252 -0.00368 -0.00619 1.42829 D89 -0.67525 0.00006 0.00056 0.00016 0.00070 -0.67454 D90 -2.81340 0.00015 -0.00001 0.00012 0.00013 -2.81326 D91 -0.60935 -0.00000 -0.00112 -0.00209 -0.00324 -0.61258 D92 -2.71908 0.00001 0.00195 0.00175 0.00366 -2.71542 D93 1.42596 0.00010 0.00138 0.00171 0.00309 1.42905 D94 -2.71904 0.00015 -0.00399 -0.00378 -0.00778 -2.72682 D95 1.45442 0.00017 -0.00092 0.00006 -0.00088 1.45353 D96 -0.68374 0.00025 -0.00149 0.00002 -0.00145 -0.68519 D97 0.00937 -0.00014 -0.00280 -0.00309 -0.00589 0.00348 D98 -3.13883 -0.00001 -0.00412 -0.00214 -0.00626 3.13810 D99 -3.13460 -0.00013 -0.00221 -0.00508 -0.00728 3.14130 D100 0.00038 -0.00000 -0.00353 -0.00413 -0.00766 -0.00727 D101 0.00126 0.00014 -0.00086 0.00443 0.00356 0.00482 D102 -3.13507 0.00004 0.00019 0.00367 0.00386 -3.13121 D103 3.13366 0.00018 -0.00026 0.00539 0.00511 3.13877 D104 -0.00268 0.00008 0.00078 0.00464 0.00541 0.00274 Item Value Threshold Converged? Maximum Force 0.005307 0.002500 NO RMS Force 0.000643 0.001667 YES Maximum Displacement 0.432725 0.010000 NO RMS Displacement 0.082462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.901629 0.000000 3 O 1.667744 1.621300 0.000000 4 O 1.590299 3.992024 2.489933 0.000000 5 O 1.594627 3.101859 2.538577 2.495133 0.000000 6 O 3.823625 1.594025 2.579795 5.014062 4.368853 7 O 4.015124 1.606289 2.487882 4.645249 4.158396 8 O 6.125655 8.263704 6.656483 4.795579 7.248900 9 O 4.474625 6.553230 5.060653 2.884903 5.081261 10 O 1.474854 3.632368 2.608942 2.620362 2.652718 11 O 3.151529 1.479283 2.584210 4.427269 2.648514 12 N 8.584765 10.495398 9.591610 7.630532 7.847348 13 N 6.191149 8.398481 7.024169 4.706535 6.347017 14 N 7.765691 9.684227 8.523111 6.411638 7.525514 15 N 6.892966 9.137133 8.152540 6.087279 6.229122 16 N 5.329493 7.888115 6.616205 4.246173 5.198188 17 C 2.650017 5.327494 3.778478 1.452959 3.585698 18 C 5.716622 7.949083 6.451343 4.154766 6.231667 19 C 3.852231 6.145198 4.543850 2.397635 4.831726 20 C 5.125564 7.560123 5.942573 3.803624 6.135962 21 C 5.862548 8.392395 6.819141 4.440195 6.552126 22 C 7.431338 9.528292 8.514950 6.428663 6.829542 23 C 5.992387 8.325604 7.046114 4.703208 5.878157 24 C 7.033441 9.146612 7.998564 5.808487 6.685929 25 C 7.270499 9.225241 7.946716 5.791908 7.291013 26 C 5.876796 8.343679 7.241993 5.060093 5.418115 27 H 2.153050 2.629809 2.620853 3.336291 0.987017 28 H 4.111860 2.175733 2.781785 4.530390 4.009874 29 H 4.009310 2.172260 2.663100 5.005004 4.841593 30 H 5.961616 7.923434 6.340628 4.773207 7.233450 31 H 9.004018 10.888007 10.069400 8.185669 8.143304 32 H 9.141627 10.945161 10.034201 8.093515 8.454487 33 H 2.721687 5.425698 3.902562 2.087060 3.905537 34 H 3.125932 5.912401 4.475030 2.071540 3.628284 35 H 6.526059 8.554250 7.066968 4.939948 7.108386 36 H 3.855439 5.753162 4.161272 2.546309 5.031088 37 H 5.120318 7.687804 6.086265 4.044820 6.210099 38 H 6.925607 9.437804 7.851206 5.510000 7.641971 39 H 5.685414 8.384758 6.858896 4.397635 6.215677 40 H 7.817069 9.614675 8.324846 6.284527 7.959909 41 H 5.721995 8.257821 7.216585 5.156924 5.223930 6 7 8 9 10 6 O 0.000000 7 O 2.497467 0.000000 8 O 8.829347 8.545802 0.000000 9 O 7.590978 6.718337 3.057688 0.000000 10 O 4.017717 4.982984 6.322935 5.300163 0.000000 11 O 2.576321 2.652170 9.068673 7.099294 3.841941 12 N 11.967429 10.733368 8.896345 6.532487 9.498577 13 N 9.603365 8.569218 4.361183 2.348482 7.013396 14 N 11.060525 9.692092 6.533819 4.366824 8.757402 15 N 10.495601 9.675326 7.740290 5.515325 7.588541 16 N 9.091287 8.468708 5.388169 3.410067 5.922656 17 C 6.172284 6.044341 3.770517 2.427373 3.050332 18 C 8.986777 8.134672 2.938757 1.429375 6.410861 19 C 6.954334 6.543513 2.453938 1.432913 4.350257 20 C 8.239913 8.027849 1.428530 2.375730 5.309588 21 C 9.267605 8.815187 2.369522 2.372892 6.209404 22 C 10.943695 9.858243 7.670237 5.348556 8.283219 23 C 9.597791 8.666015 5.290426 3.110779 6.777391 24 C 10.521544 9.363410 6.502793 4.221264 7.933896 25 C 10.506421 9.203941 5.336774 3.368539 8.220880 26 C 9.604017 9.001872 6.706617 4.659428 6.443814 27 H 3.867346 3.805503 8.114278 5.991958 2.997041 28 H 3.382325 0.972851 8.489460 6.384661 5.286504 29 H 0.971245 2.739912 8.370079 7.400147 4.138012 30 H 8.336185 8.206506 0.970160 3.523144 6.058441 31 H 12.363751 11.199637 9.711194 7.342170 9.868094 32 H 12.436391 11.049097 9.081944 6.735410 10.129147 33 H 6.018992 6.327605 3.936125 3.377754 2.558163 34 H 6.881848 6.680497 4.262085 2.629093 3.534073 35 H 9.552611 8.575283 2.885492 2.066263 7.250189 36 H 6.423214 6.018271 2.542272 2.057663 4.358699 37 H 8.234650 8.345308 2.087985 3.303213 4.998668 38 H 10.268740 9.824451 2.493483 3.292797 7.204408 39 H 9.303990 8.957992 3.308782 2.853087 5.956269 40 H 10.848021 9.451229 5.275971 3.640971 8.788046 41 H 9.438457 9.090470 7.111934 5.255959 6.092916 11 12 13 14 15 11 O 0.000000 12 N 10.122280 0.000000 13 N 8.659060 4.625678 0.000000 14 N 9.752773 3.064340 2.263202 0.000000 15 N 8.719320 2.323659 4.044128 3.716805 0.000000 16 N 7.800297 4.171206 2.462687 3.593109 2.415934 17 C 5.734888 7.436255 4.106531 6.095510 5.744540 18 C 8.418991 6.043493 1.446976 3.641541 5.196724 19 C 6.781748 7.574250 3.489318 5.648526 6.207856 20 C 8.182218 7.943035 3.664491 5.926019 6.554488 21 C 8.843411 6.724050 2.514541 4.698201 5.502618 22 C 9.232127 1.352290 3.527413 2.556710 1.345972 23 C 8.351802 3.647592 1.387356 2.301149 2.680158 24 C 9.069898 2.419283 2.207024 1.384870 2.375210 25 C 9.477900 4.276237 1.385588 1.308028 4.432633 26 C 8.019646 3.539804 3.566410 4.027678 1.340912 27 H 1.802833 8.584325 7.295998 8.389989 7.020870 28 H 2.869784 10.017455 8.070727 9.018554 9.109720 29 H 3.407939 12.244610 9.536828 11.107026 10.785313 30 H 8.835795 9.675376 5.160167 7.345730 8.441412 31 H 10.387052 1.008643 5.519852 4.069841 2.512758 32 H 10.651970 1.008156 4.732786 2.788231 3.241549 33 H 5.864404 8.339375 5.045949 7.095181 6.499503 34 H 6.077412 6.548339 3.653882 5.508398 4.728933 35 H 9.142320 6.601700 2.045015 3.857865 6.057188 36 H 6.604397 8.479306 4.340761 6.423374 7.200022 37 H 8.256787 8.478012 4.494656 6.735630 6.862777 38 H 9.924135 7.144711 3.040928 5.006278 6.095516 39 H 8.663655 6.200661 2.622037 4.648911 4.724012 40 H 10.001133 5.189583 2.148278 2.125838 5.511988 41 H 7.823730 4.379590 4.488650 5.115008 2.057055 16 17 18 19 20 16 N 0.000000 17 C 3.562539 0.000000 18 C 3.132704 3.378114 0.000000 19 C 3.893080 1.524131 2.354819 0.000000 20 C 4.150728 2.570351 2.377975 1.544333 0.000000 21 C 3.221847 3.238859 1.536672 2.388220 1.521614 22 C 2.819619 6.133796 4.883419 6.302369 6.652079 23 C 1.342064 4.142934 2.552416 4.030787 4.298008 24 C 2.443703 5.439870 3.627266 5.313186 5.624730 25 C 3.526019 5.379306 2.521002 4.674528 4.880239 26 C 1.337677 4.558260 4.434641 5.127717 5.433975 27 H 6.147429 4.491840 7.183308 5.719804 7.044544 28 H 8.046225 5.964371 7.766332 6.412666 7.940102 29 H 9.207607 6.071086 8.793473 6.688738 7.915101 30 H 6.056314 3.871801 3.720078 2.659654 1.961196 31 H 4.725170 8.021433 6.908427 8.303995 8.684819 32 H 4.781148 7.926317 6.177912 7.896127 8.255174 33 H 4.321358 1.094994 4.212984 2.172910 2.796026 34 H 2.580017 1.093171 3.261309 2.169938 2.901639 35 H 4.152706 4.257025 1.096416 2.993425 2.867533 36 H 4.942340 2.142891 3.132237 1.098414 2.183095 37 H 4.466665 2.674912 3.349607 2.211540 1.098793 38 H 3.986444 4.287044 2.199415 3.344700 2.178539 39 H 2.442614 3.134609 2.168617 2.808650 2.163853 40 H 4.514210 5.902061 2.791435 4.962508 5.108889 41 H 2.059424 4.638666 5.161337 5.467069 5.752885 21 22 23 24 25 21 C 0.000000 22 C 5.473102 0.000000 23 C 3.154359 2.384333 0.000000 24 C 4.410521 1.411347 1.397447 0.000000 25 C 3.723234 3.513829 2.208530 2.117784 0.000000 26 C 4.516630 2.305670 2.216327 2.663227 4.356111 27 H 7.521359 7.638409 6.820260 7.563093 8.192542 28 H 8.579203 9.212528 8.148253 8.734953 8.602464 29 H 9.043988 11.177562 9.659962 10.642793 10.448970 30 H 3.219801 8.430971 6.047962 7.289101 6.146882 31 H 7.492773 2.043889 4.428144 3.323390 5.263954 32 H 6.998931 2.055255 4.007442 2.633781 4.089167 33 H 3.740778 7.015980 5.053503 6.389224 6.362386 34 H 3.069458 5.226758 3.377075 4.672633 4.964192 35 H 2.183876 5.563272 3.377423 4.205836 2.574102 36 H 3.295161 7.245667 5.004291 6.216770 5.383527 37 H 2.195681 7.150216 4.893366 6.269033 5.783420 38 H 1.092040 5.970767 3.783342 4.879966 4.008249 39 H 1.092999 4.901764 2.741776 4.057468 3.928445 40 H 4.069846 4.548435 3.236866 3.175401 1.083179 41 H 5.014406 3.267265 3.205715 3.750989 5.392378 26 27 28 29 30 26 C 0.000000 27 H 6.281498 0.000000 28 H 8.539454 3.740907 0.000000 29 H 9.841451 4.502097 3.660494 0.000000 30 H 7.356746 8.033251 8.249903 7.800532 0.000000 31 H 3.846176 8.822331 10.487895 12.705108 10.474640 32 H 4.356367 9.192850 10.291786 12.675623 9.883083 33 H 5.235632 4.709976 6.406715 5.869765 3.860359 34 H 3.500515 4.594934 6.501516 6.896541 4.563050 35 H 5.418303 8.030835 8.195853 9.281924 3.681682 36 H 6.151704 5.814572 5.976601 6.035674 2.383821 37 H 5.638774 7.088593 8.352962 7.918623 2.336159 38 H 5.207816 8.611059 9.591940 9.998758 3.433700 39 H 3.646974 7.195491 8.712976 9.178471 4.065398 40 H 5.419714 8.842701 8.854594 10.713150 6.065653 41 H 1.088110 6.033266 8.706943 9.726054 7.685885 31 32 33 34 35 31 H 0.000000 32 H 1.750014 0.000000 33 H 8.873583 8.880777 0.000000 34 H 7.080778 7.113242 1.794813 0.000000 35 H 7.528493 6.581516 5.043779 4.291359 0.000000 36 H 9.228120 8.748937 2.547442 3.055105 3.490995 37 H 9.139909 8.887627 2.481572 2.974408 3.923097 38 H 7.933183 7.343835 4.683899 4.126585 2.411653 39 H 6.873664 6.610628 3.595080 2.629971 3.049259 40 H 6.193737 4.858820 6.866727 5.653429 2.393557 41 H 4.493628 5.274099 5.130117 3.552796 6.202554 36 37 38 39 40 36 H 0.000000 37 H 2.775538 0.000000 38 H 4.116488 2.712708 0.000000 39 H 3.856260 2.431607 1.785740 0.000000 40 H 5.508969 6.102903 4.199687 4.520608 0.000000 41 H 6.476906 5.760189 5.732011 4.039636 6.440051 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.583226 -0.135320 -0.859336 2 15 0 -4.934474 -0.874732 0.671792 3 8 0 -3.670311 0.098638 0.383595 4 8 0 -1.275373 0.470371 -0.187241 5 8 0 -2.330172 -1.708322 -0.792540 6 8 0 -6.241475 -0.065145 0.250799 7 8 0 -4.994095 -0.826059 2.276236 8 8 0 1.315007 4.498112 0.067349 9 8 0 1.137841 1.574255 0.944351 10 8 0 -3.043682 0.474118 -2.120986 11 8 0 -4.807281 -2.191820 0.010446 12 7 0 5.225729 -3.487282 0.358350 13 7 0 3.313862 0.698105 0.831840 14 7 0 4.685513 -0.829363 1.784467 15 7 0 3.797832 -2.704650 -1.299356 16 7 0 2.718976 -0.544862 -1.209231 17 6 0 -0.337522 1.268078 -0.958725 18 6 0 2.514167 1.900381 0.738248 19 6 0 0.307280 2.261635 0.000467 20 6 0 1.223686 3.292717 -0.693822 21 6 0 2.586138 2.619466 -0.617886 22 6 0 4.418303 -2.513799 -0.120275 23 6 0 3.346744 -0.385578 -0.033785 24 6 0 4.201457 -1.306548 0.577882 25 6 0 4.126823 0.347903 1.897818 26 6 0 3.000612 -1.730371 -1.761162 27 1 0 -3.185406 -2.200793 -0.776731 28 1 0 -4.273157 -1.327837 2.694455 29 1 0 -6.215830 0.871538 0.506309 30 1 0 0.439934 4.916877 0.076972 31 1 0 5.355705 -4.328998 -0.182002 32 1 0 5.709004 -3.363967 1.234487 33 1 0 -0.878045 1.786424 -1.757577 34 1 0 0.410684 0.594260 -1.384379 35 1 0 2.852087 2.556807 1.548830 36 1 0 -0.488220 2.774477 0.557861 37 1 0 0.910344 3.506542 -1.725056 38 1 0 3.401392 3.344617 -0.663338 39 1 0 2.699921 1.888361 -1.422365 40 1 0 4.262623 1.026515 2.731077 41 1 0 2.521298 -1.934195 -2.716513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692389 0.0879048 0.0756005 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2873.0277516055 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74276093 A.U. after 12 cycles Convg = 0.6962D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012680755 RMS 0.001519216 Step number 21 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.90D-01 RLast= 2.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00053 0.00319 0.00407 0.00594 0.01211 Eigenvalues --- 0.01383 0.01433 0.02100 0.02188 0.02223 Eigenvalues --- 0.02331 0.02345 0.02386 0.02398 0.02546 Eigenvalues --- 0.02760 0.02890 0.02915 0.03131 0.03693 Eigenvalues --- 0.04107 0.04254 0.04814 0.05009 0.05165 Eigenvalues --- 0.05305 0.05440 0.05478 0.05524 0.05577 Eigenvalues --- 0.05709 0.05792 0.06057 0.06382 0.06595 Eigenvalues --- 0.06982 0.07663 0.08035 0.09511 0.11690 Eigenvalues --- 0.11855 0.13531 0.13981 0.14579 0.14635 Eigenvalues --- 0.15025 0.15504 0.15829 0.15988 0.16000 Eigenvalues --- 0.16000 0.16012 0.16048 0.16086 0.16548 Eigenvalues --- 0.16594 0.17065 0.17431 0.19292 0.20169 Eigenvalues --- 0.21297 0.21602 0.22058 0.22535 0.23523 Eigenvalues --- 0.23743 0.24040 0.24936 0.25006 0.25018 Eigenvalues --- 0.25335 0.25551 0.26893 0.27591 0.28532 Eigenvalues --- 0.29392 0.32722 0.33903 0.34062 0.34253 Eigenvalues --- 0.34275 0.34406 0.34556 0.34645 0.38746 Eigenvalues --- 0.38986 0.39748 0.41260 0.43036 0.43773 Eigenvalues --- 0.44081 0.44544 0.44882 0.49896 0.50506 Eigenvalues --- 0.50858 0.51106 0.51778 0.52424 0.53332 Eigenvalues --- 0.53593 0.56334 0.56441 0.60443 0.61101 Eigenvalues --- 0.62178 0.65059 0.77068 0.77449 0.78947 Eigenvalues --- 0.91050 0.92681 0.93611 0.98143 0.99312 Eigenvalues --- 1.00222 1.024911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.884 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08652971 RMS(Int)= 0.00213054 Iteration 2 RMS(Cart)= 0.00562490 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00001393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15158 0.00513 0.00000 0.00729 0.00729 3.15886 R2 3.00523 -0.00073 0.00000 -0.00067 -0.00067 3.00456 R3 3.01341 -0.00069 0.00000 -0.00276 -0.00276 3.01064 R4 2.78707 0.00070 0.00000 0.00105 0.00105 2.78812 R5 3.06381 0.00388 0.00000 0.00095 0.00095 3.06476 R6 3.01227 -0.00087 0.00000 -0.00068 -0.00068 3.01160 R7 3.03545 -0.00029 0.00000 -0.00072 -0.00072 3.03473 R8 2.79544 0.00262 0.00000 0.00223 0.00223 2.79767 R9 2.74569 -0.00046 0.00000 0.00080 0.00080 2.74649 R10 1.86519 0.00213 0.00000 0.00382 0.00382 1.86901 R11 1.83539 0.00102 0.00000 0.00176 0.00176 1.83715 R12 1.83842 -0.00058 0.00000 0.00100 0.00100 1.83942 R13 2.69953 -0.00144 0.00000 -0.00157 -0.00157 2.69797 R14 1.83334 -0.00004 0.00000 -0.00005 -0.00005 1.83328 R15 2.70113 -0.00124 0.00000 -0.00267 -0.00268 2.69845 R16 2.70781 -0.00001 0.00000 -0.00073 -0.00074 2.70708 R17 2.55546 -0.00050 0.00000 0.00013 0.00013 2.55559 R18 1.90606 -0.00035 0.00000 0.00053 0.00053 1.90659 R19 1.90514 -0.00033 0.00000 0.00054 0.00054 1.90568 R20 2.73439 0.00182 0.00000 0.00327 0.00327 2.73766 R21 2.62172 -0.00017 0.00000 0.00053 0.00053 2.62226 R22 2.61838 -0.00015 0.00000 0.00044 0.00044 2.61882 R23 2.61702 -0.00001 0.00000 0.00071 0.00071 2.61773 R24 2.47182 -0.00002 0.00000 -0.00045 -0.00045 2.47136 R25 2.54352 -0.00006 0.00000 0.00000 0.00000 2.54352 R26 2.53396 -0.00041 0.00000 -0.00075 -0.00075 2.53320 R27 2.53613 0.00039 0.00000 0.00018 0.00018 2.53631 R28 2.52784 0.00040 0.00000 0.00047 0.00047 2.52832 R29 2.88019 -0.00039 0.00000 -0.00126 -0.00126 2.87893 R30 2.06924 -0.00018 0.00000 -0.00025 -0.00025 2.06899 R31 2.06579 0.00020 0.00000 0.00024 0.00024 2.06604 R32 2.90389 0.00021 0.00000 0.00141 0.00141 2.90530 R33 2.07193 -0.00006 0.00000 -0.00024 -0.00024 2.07169 R34 2.91837 0.00077 0.00000 0.00053 0.00054 2.91891 R35 2.07570 -0.00026 0.00000 -0.00023 -0.00023 2.07547 R36 2.87543 0.00072 0.00000 0.00167 0.00168 2.87711 R37 2.07642 0.00015 0.00000 0.00054 0.00054 2.07696 R38 2.06366 0.00014 0.00000 0.00032 0.00032 2.06398 R39 2.06547 -0.00040 0.00000 -0.00084 -0.00084 2.06463 R40 2.66706 -0.00010 0.00000 -0.00021 -0.00021 2.66685 R41 2.64079 0.00012 0.00000 -0.00008 -0.00008 2.64072 R42 2.04691 -0.00016 0.00000 0.00051 0.00051 2.04743 R43 2.05623 -0.00015 0.00000 0.00060 0.00060 2.05683 A1 1.73925 -0.00409 0.00000 -0.00919 -0.00919 1.73007 A2 1.78299 0.00782 0.00000 0.01096 0.01092 1.79391 A3 1.95635 -0.00035 0.00000 0.00273 0.00267 1.95902 A4 1.80030 -0.00191 0.00000 -0.00328 -0.00326 1.79704 A5 2.04981 -0.00054 0.00000 -0.00427 -0.00427 2.04554 A6 2.08632 -0.00054 0.00000 0.00273 0.00268 2.08900 A7 1.86237 -0.00379 0.00000 0.00260 0.00262 1.86498 A8 1.76023 0.00487 0.00000 0.00768 0.00768 1.76790 A9 1.96928 0.00386 0.00000 0.00339 0.00338 1.97266 A10 1.79054 -0.00251 0.00000 -0.01081 -0.01083 1.77971 A11 1.98737 -0.00015 0.00000 -0.00221 -0.00224 1.98513 A12 2.06773 -0.00250 0.00000 -0.00030 -0.00035 2.06738 A13 2.16097 0.01268 0.00000 0.00462 0.00462 2.16559 A14 2.11243 -0.00235 0.00000 -0.00378 -0.00378 2.10865 A15 1.93408 0.00049 0.00000 -0.00180 -0.00180 1.93229 A16 1.98088 0.00053 0.00000 0.00094 0.00094 1.98182 A17 1.96737 -0.00150 0.00000 -0.00244 -0.00244 1.96493 A18 1.88793 0.00024 0.00000 0.00055 0.00055 1.88848 A19 1.93231 0.00012 0.00000 0.00081 0.00071 1.93302 A20 2.08067 0.00000 0.00000 -0.00024 -0.00024 2.08044 A21 2.10105 -0.00006 0.00000 -0.00013 -0.00013 2.10092 A22 2.10119 0.00006 0.00000 0.00027 0.00027 2.10146 A23 2.24178 0.00054 0.00000 0.00260 0.00260 2.24438 A24 2.19448 -0.00037 0.00000 -0.00157 -0.00157 2.19291 A25 1.84283 -0.00017 0.00000 -0.00105 -0.00106 1.84177 A26 1.80939 -0.00011 0.00000 -0.00041 -0.00042 1.80897 A27 2.06319 -0.00005 0.00000 -0.00056 -0.00056 2.06264 A28 1.94774 -0.00003 0.00000 -0.00000 -0.00001 1.94773 A29 1.87215 0.00170 0.00000 0.00425 0.00425 1.87640 A30 1.90566 -0.00065 0.00000 -0.00040 -0.00040 1.90526 A31 1.88612 -0.00033 0.00000 -0.00253 -0.00253 1.88359 A32 1.93840 -0.00029 0.00000 -0.00039 -0.00039 1.93801 A33 1.93618 -0.00080 0.00000 -0.00104 -0.00104 1.93513 A34 1.92365 0.00040 0.00000 0.00016 0.00016 1.92381 A35 1.91055 0.00032 0.00000 0.00400 0.00403 1.91458 A36 1.85367 0.00037 0.00000 0.00251 0.00246 1.85613 A37 1.90367 -0.00018 0.00000 -0.00314 -0.00313 1.90054 A38 2.00425 -0.00096 0.00000 -0.00287 -0.00286 2.00139 A39 1.85386 0.00010 0.00000 -0.00283 -0.00284 1.85103 A40 1.93676 0.00036 0.00000 0.00229 0.00230 1.93906 A41 1.92523 0.00077 0.00000 0.00397 0.00398 1.92921 A42 1.84675 0.00009 0.00000 0.00019 0.00016 1.84692 A43 1.88545 -0.00043 0.00000 -0.00381 -0.00380 1.88165 A44 1.98597 -0.00103 0.00000 -0.00390 -0.00388 1.98209 A45 1.89371 0.00011 0.00000 0.00084 0.00084 1.89454 A46 1.92428 0.00052 0.00000 0.00265 0.00266 1.92694 A47 1.94094 0.00045 0.00000 0.00299 0.00299 1.94394 A48 1.86452 -0.00010 0.00000 0.00048 0.00049 1.86501 A49 1.93275 -0.00008 0.00000 0.00111 0.00110 1.93385 A50 1.78594 -0.00054 0.00000 -0.00135 -0.00138 1.78456 A51 1.96345 0.00006 0.00000 -0.00068 -0.00068 1.96277 A52 1.96956 0.00019 0.00000 -0.00265 -0.00264 1.96692 A53 1.78151 -0.00015 0.00000 0.00226 0.00221 1.78372 A54 1.96322 0.00026 0.00000 -0.00142 -0.00140 1.96182 A55 1.91923 -0.00009 0.00000 0.00194 0.00195 1.92117 A56 1.95257 -0.00018 0.00000 -0.00281 -0.00280 1.94978 A57 1.93097 0.00018 0.00000 0.00024 0.00024 1.93122 A58 1.91327 -0.00002 0.00000 -0.00002 -0.00003 1.91324 A59 2.07513 -0.00010 0.00000 -0.00051 -0.00051 2.07461 A60 2.13227 -0.00001 0.00000 0.00020 0.00020 2.13247 A61 2.07579 0.00011 0.00000 0.00031 0.00031 2.07610 A62 2.24990 0.00016 0.00000 -0.00003 -0.00003 2.24987 A63 1.82986 0.00016 0.00000 0.00060 0.00060 1.83046 A64 2.20339 -0.00032 0.00000 -0.00059 -0.00059 2.20280 A65 2.30774 -0.00004 0.00000 -0.00013 -0.00013 2.30761 A66 1.94771 -0.00012 0.00000 -0.00017 -0.00018 1.94753 A67 2.02772 0.00016 0.00000 0.00033 0.00033 2.02805 A68 1.99480 0.00023 0.00000 0.00105 0.00105 1.99585 A69 2.10254 -0.00012 0.00000 -0.00100 -0.00100 2.10155 A70 2.18583 -0.00012 0.00000 -0.00005 -0.00005 2.18578 A71 2.24850 0.00013 0.00000 0.00055 0.00054 2.24904 A72 2.01326 -0.00012 0.00000 -0.00030 -0.00031 2.01295 A73 2.02142 -0.00001 0.00000 -0.00023 -0.00023 2.02119 D1 -2.59906 -0.00307 0.00000 -0.10815 -0.10813 -2.70720 D2 -0.75208 -0.00433 0.00000 -0.11149 -0.11154 -0.86362 D3 1.50245 0.00026 0.00000 -0.09879 -0.09877 1.40369 D4 -2.45441 0.00341 0.00000 0.07141 0.07139 -2.38301 D5 1.99588 -0.00321 0.00000 0.06328 0.06328 2.05916 D6 -0.33890 -0.00021 0.00000 0.06607 0.06608 -0.27281 D7 0.88089 0.00211 0.00000 -0.01262 -0.01258 0.86831 D8 2.68013 -0.00050 0.00000 -0.02011 -0.02012 2.66001 D9 -1.28941 -0.00359 0.00000 -0.02712 -0.02715 -1.31656 D10 -1.88892 -0.00074 0.00000 0.09626 0.09626 -1.79266 D11 2.53001 0.00127 0.00000 0.10437 0.10438 2.63439 D12 0.30643 -0.00113 0.00000 0.09763 0.09762 0.40404 D13 -0.70773 -0.00049 0.00000 0.01160 0.01161 -0.69612 D14 1.13488 0.00268 0.00000 0.01675 0.01673 1.15161 D15 -2.89211 -0.00250 0.00000 0.00679 0.00681 -2.88530 D16 -1.27452 -0.00334 0.00000 0.10030 0.10028 -1.17424 D17 3.08804 -0.00008 0.00000 0.09826 0.09829 -3.09685 D18 0.88275 0.00391 0.00000 0.11044 0.11044 0.99319 D19 2.61929 -0.00013 0.00000 -0.03754 -0.03754 2.58175 D20 0.51722 -0.00041 0.00000 -0.03934 -0.03934 0.47789 D21 -1.57531 -0.00032 0.00000 -0.03781 -0.03781 -1.61312 D22 -1.14692 -0.00015 0.00000 0.00854 0.00853 -1.13839 D23 -3.08235 0.00032 0.00000 0.00845 0.00847 -3.07388 D24 1.04973 0.00020 0.00000 0.01072 0.01072 1.06045 D25 -2.38892 0.00069 0.00000 0.02107 0.02106 -2.36787 D26 -0.21569 -0.00005 0.00000 0.02153 0.02154 -0.19415 D27 1.87271 0.00049 0.00000 0.02399 0.02398 1.89669 D28 1.97202 -0.00089 0.00000 -0.02057 -0.02057 1.95146 D29 -0.18328 -0.00015 0.00000 -0.01826 -0.01828 -0.20155 D30 -2.24396 -0.00058 0.00000 -0.01956 -0.01957 -2.26352 D31 0.01379 -0.00010 0.00000 0.00061 0.00061 0.01440 D32 -3.13158 -0.00004 0.00000 0.00086 0.00086 -3.13071 D33 3.13047 -0.00001 0.00000 -0.00370 -0.00370 3.12677 D34 -0.01490 0.00005 0.00000 -0.00345 -0.00345 -0.01835 D35 1.19264 -0.00002 0.00000 0.00290 0.00288 1.19553 D36 -0.89000 -0.00009 0.00000 -0.00134 -0.00132 -0.89132 D37 -3.03752 -0.00001 0.00000 -0.00031 -0.00031 -3.03783 D38 -1.83752 0.00005 0.00000 0.00342 0.00341 -1.83412 D39 2.36302 -0.00003 0.00000 -0.00081 -0.00079 2.36222 D40 0.21550 0.00005 0.00000 0.00021 0.00021 0.21571 D41 0.08808 0.00004 0.00000 -0.00002 -0.00002 0.08806 D42 -3.06144 -0.00004 0.00000 -0.00252 -0.00252 -3.06395 D43 3.13583 -0.00003 0.00000 -0.00054 -0.00054 3.13529 D44 -0.01369 -0.00012 0.00000 -0.00304 -0.00304 -0.01672 D45 3.07080 -0.00000 0.00000 -0.00053 -0.00053 3.07027 D46 -0.07600 -0.00002 0.00000 0.00019 0.00019 -0.07582 D47 0.01974 0.00000 0.00000 -0.00032 -0.00032 0.01942 D48 -3.12706 -0.00001 0.00000 0.00040 0.00040 -3.12666 D49 3.14147 -0.00001 0.00000 0.00036 0.00036 -3.14136 D50 0.00662 -0.00019 0.00000 -0.00554 -0.00554 0.00108 D51 -0.01625 0.00011 0.00000 0.00354 0.00354 -0.01272 D52 3.13084 0.00012 0.00000 0.00278 0.00278 3.13362 D53 -3.14137 -0.00004 0.00000 -0.00047 -0.00047 3.14134 D54 0.00387 -0.00010 0.00000 -0.00071 -0.00071 0.00316 D55 0.00524 -0.00010 0.00000 -0.00342 -0.00342 0.00182 D56 -3.13957 0.00005 0.00000 0.00182 0.00182 -3.13775 D57 3.13701 -0.00024 0.00000 -0.00456 -0.00456 3.13246 D58 0.00492 -0.00013 0.00000 -0.00157 -0.00157 0.00335 D59 -0.00937 0.00021 0.00000 0.00442 0.00443 -0.00494 D60 3.13546 0.00006 0.00000 -0.00084 -0.00084 3.13462 D61 1.17896 -0.00004 0.00000 -0.01243 -0.01241 1.16655 D62 -3.03206 -0.00006 0.00000 -0.01197 -0.01198 -3.04405 D63 -0.88318 -0.00002 0.00000 -0.01060 -0.01060 -0.89378 D64 -3.02307 0.00005 0.00000 -0.01052 -0.01051 -3.03358 D65 -0.95091 0.00002 0.00000 -0.01006 -0.01007 -0.96099 D66 1.19797 0.00007 0.00000 -0.00869 -0.00869 1.18928 D67 -0.87730 -0.00021 0.00000 -0.01133 -0.01132 -0.88861 D68 1.19486 -0.00023 0.00000 -0.01087 -0.01089 1.18397 D69 -2.93944 -0.00019 0.00000 -0.00950 -0.00950 -2.94895 D70 0.52533 0.00020 0.00000 -0.01578 -0.01579 0.50955 D71 2.62073 0.00002 0.00000 -0.01845 -0.01846 2.60227 D72 -1.52475 0.00011 0.00000 -0.01806 -0.01806 -1.54281 D73 2.63940 0.00028 0.00000 -0.01070 -0.01071 2.62869 D74 -1.54839 0.00010 0.00000 -0.01337 -0.01338 -1.56177 D75 0.58931 0.00019 0.00000 -0.01298 -0.01298 0.57633 D76 -1.54135 -0.00000 0.00000 -0.01473 -0.01473 -1.55608 D77 0.55404 -0.00018 0.00000 -0.01740 -0.01740 0.53664 D78 2.69175 -0.00010 0.00000 -0.01701 -0.01701 2.67474 D79 -1.47944 0.00030 0.00000 0.00587 0.00588 -1.47357 D80 0.50578 0.00009 0.00000 0.00695 0.00695 0.51273 D81 2.62423 0.00001 0.00000 0.00261 0.00260 2.62683 D82 2.68724 -0.00011 0.00000 0.00313 0.00313 2.69037 D83 -1.61072 -0.00032 0.00000 0.00421 0.00420 -1.60651 D84 0.50773 -0.00040 0.00000 -0.00014 -0.00014 0.50759 D85 0.55515 0.00009 0.00000 0.00282 0.00282 0.55796 D86 2.54038 -0.00012 0.00000 0.00390 0.00389 2.54426 D87 -1.62437 -0.00020 0.00000 -0.00045 -0.00045 -1.62482 D88 1.42829 0.00028 0.00000 0.00866 0.00866 1.43694 D89 -0.67454 0.00015 0.00000 0.01036 0.01036 -0.66419 D90 -2.81326 0.00018 0.00000 0.01219 0.01219 -2.80108 D91 -0.61258 0.00006 0.00000 0.00573 0.00574 -0.60685 D92 -2.71542 -0.00007 0.00000 0.00743 0.00744 -2.70798 D93 1.42905 -0.00004 0.00000 0.00927 0.00927 1.43832 D94 -2.72682 0.00023 0.00000 0.00874 0.00874 -2.71808 D95 1.45353 0.00010 0.00000 0.01044 0.01044 1.46398 D96 -0.68519 0.00013 0.00000 0.01227 0.01227 -0.67292 D97 0.00348 -0.00009 0.00000 -0.00338 -0.00338 0.00010 D98 3.13810 0.00009 0.00000 0.00273 0.00273 3.14082 D99 3.14130 -0.00003 0.00000 -0.00313 -0.00313 3.13817 D100 -0.00727 0.00015 0.00000 0.00298 0.00298 -0.00430 D101 0.00482 0.00019 0.00000 0.00544 0.00544 0.01026 D102 -3.13121 0.00005 0.00000 0.00057 0.00057 -3.13064 D103 3.13877 0.00011 0.00000 0.00303 0.00303 -3.14139 D104 0.00274 -0.00003 0.00000 -0.00184 -0.00184 0.00090 Item Value Threshold Converged? Maximum Force 0.012681 0.002500 NO RMS Force 0.001519 0.001667 YES Maximum Displacement 0.439248 0.010000 NO RMS Displacement 0.087104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.909060 0.000000 3 O 1.671599 1.621800 0.000000 4 O 1.589944 4.014674 2.482981 0.000000 5 O 1.593164 3.179338 2.551655 2.490483 0.000000 6 O 3.781043 1.593668 2.582421 4.974180 4.409293 7 O 4.057407 1.605909 2.495850 4.723952 4.273237 8 O 6.114899 8.182571 6.587336 4.804337 7.263540 9 O 4.474529 6.569210 5.026930 2.885420 5.106470 10 O 1.475410 3.593258 2.615009 2.617124 2.653976 11 O 3.185642 1.480465 2.588485 4.483425 2.764102 12 N 8.562349 10.638145 9.597363 7.586013 7.861482 13 N 6.175053 8.451555 6.997117 4.679378 6.364370 14 N 7.747383 9.784355 8.511505 6.377607 7.536267 15 N 6.868746 9.254260 8.152400 6.040782 6.252705 16 N 5.303965 7.948765 6.593322 4.202321 5.223148 17 C 2.647234 5.313688 3.745706 1.453380 3.610131 18 C 5.707492 7.964242 6.413457 4.143070 6.253098 19 C 3.843150 6.107641 4.489718 2.401167 4.846534 20 C 5.114376 7.501688 5.881470 3.805146 6.156425 21 C 5.854491 8.378198 6.773653 4.433038 6.582690 22 C 7.408728 9.651697 8.514355 6.384342 6.847591 23 C 5.970782 8.398135 7.025798 4.664344 5.897695 24 C 7.013582 9.250739 7.990226 5.769655 6.703115 25 C 7.255578 9.299366 7.926957 5.765625 7.303176 26 C 5.852377 8.433326 7.233314 5.014822 5.447102 27 H 2.151959 2.706250 2.629380 3.329490 0.989039 28 H 4.144875 2.174156 2.740540 4.595416 4.131553 29 H 3.949421 2.173239 2.663563 4.937290 4.860377 30 H 5.946941 7.809510 6.259163 4.783715 7.238207 31 H 8.980618 11.039712 10.079366 8.139324 8.158028 32 H 9.122224 11.092129 10.041571 8.052840 8.467634 33 H 2.707186 5.359595 3.849336 2.087039 3.919345 34 H 3.138359 5.948582 4.470048 2.070152 3.682774 35 H 6.522803 8.566210 7.031171 4.938012 7.127963 36 H 3.839786 5.677009 4.088283 2.556118 5.028057 37 H 5.105710 7.609127 6.021347 4.044664 6.229203 38 H 6.916951 9.413314 7.800215 5.503299 7.673241 39 H 5.684708 8.394177 6.829045 4.392002 6.260929 40 H 7.805454 9.679266 8.302690 6.265395 7.969843 41 H 5.695246 8.337875 7.207109 5.110924 5.255737 6 7 8 9 10 6 O 0.000000 7 O 2.486019 0.000000 8 O 8.627505 8.498517 0.000000 9 O 7.521483 6.801879 3.056364 0.000000 10 O 3.905059 4.967298 6.298180 5.286013 0.000000 11 O 2.575117 2.652567 9.060856 7.175386 3.834892 12 N 12.037279 11.002474 8.903842 6.542481 9.443572 13 N 9.564866 8.715916 4.371341 2.352087 6.973789 14 N 11.085218 9.907632 6.547285 4.371020 8.714541 15 N 10.523058 9.902278 7.742256 5.528299 7.527195 16 N 9.047966 8.620870 5.388266 3.420970 5.862891 17 C 6.059713 6.082154 3.769591 2.429852 3.029665 18 C 8.904522 8.224141 2.948034 1.427958 6.382729 19 C 6.817905 6.555506 2.456011 1.432523 4.328638 20 C 8.059708 8.013981 1.427702 2.375806 5.280125 21 C 9.133797 8.862851 2.370022 2.374575 6.177920 22 C 10.984638 10.099447 7.675976 5.359204 8.227472 23 C 9.575875 8.838561 5.296186 3.119327 6.726643 24 C 10.541703 9.580977 6.511222 4.230160 7.884672 25 C 10.501186 9.382175 5.351997 3.370207 8.184386 26 C 9.593634 9.189271 6.705826 4.672892 6.380964 27 H 3.935944 3.893475 8.115284 6.008128 3.008516 28 H 3.372671 0.973378 8.437809 6.462500 5.274263 29 H 0.972177 2.735417 8.108207 7.282377 4.007819 30 H 8.102235 8.111370 0.970131 3.516534 6.036104 31 H 12.444084 11.478447 9.717162 7.353171 9.810134 32 H 12.515770 11.326297 9.091934 6.744550 10.079182 33 H 5.840091 6.300040 3.935783 3.379540 2.525656 34 H 6.813156 6.778279 4.253995 2.636286 3.516456 35 H 9.473568 8.657863 2.908739 2.062696 7.232415 36 H 6.259075 5.976854 2.549094 2.054468 4.339847 37 H 8.021656 8.304897 2.088260 3.303705 4.963322 38 H 10.118012 9.858690 2.488278 3.289466 7.172845 39 H 9.189293 9.034194 3.307019 2.864994 5.925881 40 H 10.838790 9.615339 5.294436 3.638523 8.758566 41 H 9.414066 9.260360 7.107811 5.269615 6.024005 11 12 13 14 15 11 O 0.000000 12 N 10.334131 0.000000 13 N 8.779525 4.626484 0.000000 14 N 9.914163 3.064593 2.263967 0.000000 15 N 8.916438 2.323366 4.045096 3.717220 0.000000 16 N 7.941695 4.170961 2.463008 3.593219 2.416116 17 C 5.784818 7.409942 4.087161 6.074028 5.716888 18 C 8.502220 6.046620 1.448707 3.643207 5.201085 19 C 6.808703 7.567851 3.484788 5.644525 6.200081 20 C 8.200409 7.940448 3.664982 5.927400 6.549575 21 C 8.909728 6.724841 2.514315 4.698421 5.504851 22 C 9.428640 1.352359 3.528041 2.556875 1.345972 23 C 8.497600 3.647799 1.387638 2.301284 2.680802 24 C 9.243153 2.419382 2.207724 1.385244 2.375333 25 C 9.612240 4.276076 1.385822 1.307788 4.432612 26 C 8.192864 3.539012 3.566957 4.027589 1.340513 27 H 1.920296 8.617221 7.314125 8.406908 7.065266 28 H 2.904115 10.328453 8.231313 9.254922 9.382724 29 H 3.407940 12.259058 9.444491 11.080547 10.754248 30 H 8.792535 9.677993 5.165987 7.354826 8.438303 31 H 10.609752 1.008925 5.520757 4.070360 2.512154 32 H 10.863133 1.008441 4.733643 2.788407 3.241550 33 H 5.866305 8.312319 5.030581 7.076395 6.469869 34 H 6.186447 6.520180 3.628296 5.481605 4.700800 35 H 9.216952 6.600481 2.044290 3.855255 6.058247 36 H 6.584956 8.475334 4.341313 6.424957 7.191871 37 H 8.258496 8.464495 4.488943 6.729559 6.845868 38 H 9.984481 7.153454 3.045349 5.012230 6.106270 39 H 8.758505 6.197620 2.618536 4.644226 4.724985 40 H 10.120705 5.189827 2.148115 2.125829 5.512266 41 H 7.991340 4.379008 4.489342 5.115229 2.056766 16 17 18 19 20 16 N 0.000000 17 C 3.532861 0.000000 18 C 3.136995 3.368876 0.000000 19 C 3.883317 1.523463 2.353910 0.000000 20 C 4.145404 2.566777 2.381368 1.544619 0.000000 21 C 3.225797 3.232017 1.537416 2.387806 1.522501 22 C 2.819309 6.107036 4.886756 6.295431 6.648780 23 C 1.342158 4.117046 2.555833 4.023333 4.295542 24 C 2.443384 5.415451 3.630224 5.307583 5.623181 25 C 3.525734 5.361627 2.521741 4.672238 4.883110 26 C 1.337928 4.530346 4.439180 5.119314 5.428076 27 H 6.182566 4.511229 7.199493 5.723976 7.055733 28 H 8.231741 6.005871 7.859092 6.419061 7.930295 29 H 9.105577 5.910663 8.656867 6.501204 7.673802 30 H 6.051465 3.871316 3.725346 2.658714 1.960812 31 H 4.724837 7.994396 6.911863 8.297058 8.681303 32 H 4.781097 7.902139 6.180617 7.891317 8.253936 33 H 4.292893 1.094862 4.207996 2.171939 2.795178 34 H 2.545352 1.093299 3.247035 2.168697 2.891465 35 H 4.155182 4.255772 1.096291 3.001100 2.880178 36 H 4.931918 2.142837 3.135760 1.098294 2.185190 37 H 4.450903 2.669408 3.350211 2.211534 1.099081 38 H 3.998480 4.280692 2.199219 3.342099 2.177471 39 H 2.448681 3.131845 2.170357 2.813070 2.164473 40 H 4.514064 5.888542 2.790209 4.962327 5.113674 41 H 2.059755 4.610829 5.166102 5.457745 5.745590 21 22 23 24 25 21 C 0.000000 22 C 5.474083 0.000000 23 C 3.156263 2.384452 0.000000 24 C 4.410928 1.411237 1.397407 0.000000 25 C 3.722523 3.513469 2.208055 2.117551 0.000000 26 C 4.519603 2.304944 2.216608 2.662703 4.355720 27 H 7.547632 7.673413 6.847052 7.590798 8.205905 28 H 8.638178 9.494125 8.347712 8.983026 8.792024 29 H 8.847347 11.162028 9.581809 10.608179 10.393480 30 H 3.220332 8.431829 6.048940 7.292963 6.158092 31 H 7.493768 2.044043 4.428426 3.323603 5.263998 32 H 6.998915 2.055478 4.007715 2.634017 4.089048 33 H 3.738967 6.988895 5.030336 6.366315 6.348374 34 H 3.054755 5.197637 3.345882 4.643720 4.939993 35 H 2.186094 5.562676 3.377944 4.204876 2.571251 36 H 3.297102 7.240581 4.999242 6.214716 5.388096 37 H 2.194836 7.136049 4.882074 6.258126 5.780402 38 H 1.092209 5.979743 3.792601 4.887271 4.011307 39 H 1.092554 4.899627 2.741664 4.053921 3.922861 40 H 4.067889 4.548434 3.236527 3.175513 1.083451 41 H 5.018303 3.266870 3.206188 3.750783 5.392281 26 27 28 29 30 26 C 0.000000 27 H 6.328288 0.000000 28 H 8.769804 3.830924 0.000000 29 H 9.771754 4.552698 3.636489 0.000000 30 H 7.351034 8.021289 8.145866 7.507949 0.000000 31 H 3.845169 8.859414 10.813431 12.729082 10.475560 32 H 4.355834 9.222324 10.606126 12.701379 9.888629 33 H 5.205788 4.718418 6.387689 5.640785 3.860672 34 H 3.471656 4.649770 6.615586 6.774596 4.556539 35 H 5.420365 8.042637 8.272631 9.151671 3.701371 36 H 6.141745 5.795485 5.915803 5.826149 2.386006 37 H 5.620931 7.100241 8.323697 7.641867 2.340682 38 H 5.219001 8.637727 9.638216 9.781750 3.430434 39 H 3.650796 7.241077 8.809856 8.998760 4.064897 40 H 5.419569 8.850295 9.020232 10.656847 6.080863 41 H 1.088430 6.086257 8.923810 9.641855 7.676600 31 32 33 34 35 31 H 0.000000 32 H 1.750641 0.000000 33 H 8.844702 8.856468 0.000000 34 H 7.053130 7.086144 1.794909 0.000000 35 H 7.527697 6.579479 5.047758 4.281805 0.000000 36 H 9.222711 8.748051 2.543711 3.055201 3.506666 37 H 9.124674 8.876147 2.479871 2.959532 3.934213 38 H 7.942560 7.350714 4.683386 4.112781 2.409417 39 H 6.871219 6.605894 3.596255 2.618911 3.048986 40 H 6.194224 4.859081 6.857295 5.632636 2.388584 41 H 4.492649 5.273821 5.097943 3.527407 6.205537 36 37 38 39 40 36 H 0.000000 37 H 2.777511 0.000000 38 H 4.115790 2.713671 0.000000 39 H 3.861000 2.426875 1.785496 0.000000 40 H 5.517455 6.103630 4.198909 4.513859 0.000000 41 H 6.463853 5.740277 5.744340 4.046255 6.440177 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.546172 -0.274325 -0.825631 2 15 0 -4.987015 -0.811517 0.663106 3 8 0 -3.631244 0.040640 0.406302 4 8 0 -1.237889 0.353618 -0.176013 5 8 0 -2.298124 -1.841741 -0.684742 6 8 0 -6.195730 0.063376 0.103332 7 8 0 -5.165047 -0.648355 2.250754 8 8 0 1.211937 4.483959 -0.033586 9 8 0 1.122953 1.586248 0.934256 10 8 0 -2.991220 0.281919 -2.117668 11 8 0 -4.928039 -2.178084 0.096719 12 7 0 5.328882 -3.398175 0.414893 13 7 0 3.317813 0.748913 0.816909 14 7 0 4.731644 -0.726269 1.791829 15 7 0 3.871792 -2.684879 -1.248275 16 7 0 2.737799 -0.552146 -1.192378 17 6 0 -0.335538 1.175313 -0.965249 18 6 0 2.489512 1.932347 0.706671 19 6 0 0.272430 2.214750 -0.032036 20 6 0 1.155168 3.254446 -0.757055 21 6 0 2.538002 2.624053 -0.665495 22 6 0 4.494938 -2.454382 -0.077718 23 6 0 3.370242 -0.352490 -0.025528 24 6 0 4.253626 -1.238515 0.596838 25 6 0 4.146587 0.439741 1.883703 26 6 0 3.048018 -1.740228 -1.723675 27 1 0 -3.157449 -2.328463 -0.631248 28 1 0 -4.465509 -1.101163 2.753821 29 1 0 -6.108439 1.012870 0.292988 30 1 0 0.323243 4.872973 -0.026949 31 1 0 5.475919 -4.247358 -0.109700 32 1 0 5.817348 -3.243826 1.283531 33 1 0 -0.898879 1.653856 -1.772942 34 1 0 0.438302 0.523171 -1.378994 35 1 0 2.821327 2.609858 1.502115 36 1 0 -0.540717 2.714914 0.510990 37 1 0 0.835323 3.426381 -1.794415 38 1 0 3.329086 3.374721 -0.725542 39 1 0 2.676051 1.881622 -1.455060 40 1 0 4.271898 1.139275 2.701515 41 1 0 2.566114 -1.976149 -2.670665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749635 0.0868935 0.0750631 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2871.2423163979 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74336012 A.U. after 12 cycles Convg = 0.7789D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005500138 RMS 0.000614187 Step number 22 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.38D-01 RLast= 3.51D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00136 0.00289 0.00391 0.00521 0.01188 Eigenvalues --- 0.01318 0.01411 0.02101 0.02189 0.02223 Eigenvalues --- 0.02314 0.02345 0.02385 0.02404 0.02523 Eigenvalues --- 0.02751 0.02891 0.02911 0.03135 0.03511 Eigenvalues --- 0.04124 0.04249 0.04768 0.05018 0.05160 Eigenvalues --- 0.05303 0.05435 0.05485 0.05523 0.05567 Eigenvalues --- 0.05705 0.05777 0.06042 0.06338 0.06599 Eigenvalues --- 0.06969 0.07644 0.08017 0.09481 0.11670 Eigenvalues --- 0.11867 0.13610 0.13997 0.14527 0.14758 Eigenvalues --- 0.15086 0.15711 0.15902 0.15998 0.15999 Eigenvalues --- 0.16001 0.16012 0.16052 0.16246 0.16495 Eigenvalues --- 0.16676 0.16968 0.17476 0.19941 0.20918 Eigenvalues --- 0.21195 0.21915 0.22168 0.22422 0.23488 Eigenvalues --- 0.23831 0.23953 0.24739 0.24951 0.25013 Eigenvalues --- 0.25027 0.25485 0.26095 0.27450 0.28066 Eigenvalues --- 0.29230 0.32743 0.33902 0.34062 0.34261 Eigenvalues --- 0.34272 0.34375 0.34552 0.34641 0.38327 Eigenvalues --- 0.38991 0.39750 0.41551 0.43072 0.43869 Eigenvalues --- 0.44068 0.44577 0.46676 0.50229 0.50840 Eigenvalues --- 0.51105 0.51346 0.52066 0.53251 0.53519 Eigenvalues --- 0.55592 0.56420 0.57051 0.60537 0.61101 Eigenvalues --- 0.62621 0.65342 0.76833 0.77391 0.79889 Eigenvalues --- 0.90352 0.92944 0.93793 0.98159 0.99903 Eigenvalues --- 1.00337 1.025291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.77149 0.06561 -0.35211 0.33202 -0.05902 DIIS coeff's: 0.38235 0.10802 -0.30682 -0.13744 0.34442 DIIS coeff's: 0.02153 0.01262 -0.04876 -0.11377 0.08519 DIIS coeff's: 0.02186 -0.08452 -0.04068 -0.00280 -0.00628 DIIS coeff's: 0.00688 0.00020 Cosine: 0.090 > 0.000 Length: 19.373 GDIIS step was calculated using 22 of the last 22 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.18318302 RMS(Int)= 0.00619607 Iteration 2 RMS(Cart)= 0.01729320 RMS(Int)= 0.00094867 Iteration 3 RMS(Cart)= 0.00014071 RMS(Int)= 0.00094631 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15886 -0.00094 -0.00678 0.00105 -0.00573 3.15314 R2 3.00456 -0.00014 0.00205 -0.00037 0.00168 3.00624 R3 3.01064 0.00102 0.01059 -0.00167 0.00891 3.01956 R4 2.78812 -0.00015 -0.00060 0.00016 -0.00043 2.78769 R5 3.06476 -0.00013 0.00261 0.00073 0.00334 3.06810 R6 3.01160 0.00031 -0.00120 0.00100 -0.00020 3.01140 R7 3.03473 0.00056 0.00490 -0.00110 0.00380 3.03853 R8 2.79767 0.00083 0.00084 0.00043 0.00128 2.79895 R9 2.74649 -0.00024 0.00169 -0.00036 0.00133 2.74782 R10 1.86901 -0.00066 -0.00189 -0.00007 -0.00197 1.86705 R11 1.83715 -0.00018 0.00058 -0.00008 0.00051 1.83765 R12 1.83942 -0.00097 -0.00058 -0.00039 -0.00097 1.83845 R13 2.69797 -0.00128 -0.00415 -0.00036 -0.00451 2.69345 R14 1.83328 -0.00001 0.00006 -0.00010 -0.00004 1.83324 R15 2.69845 -0.00079 -0.00456 -0.00010 -0.00392 2.69453 R16 2.70708 0.00019 0.00070 0.00035 -0.00010 2.70698 R17 2.55559 -0.00060 -0.00050 -0.00026 -0.00076 2.55483 R18 1.90659 -0.00061 -0.00036 -0.00037 -0.00073 1.90586 R19 1.90568 -0.00058 -0.00027 -0.00036 -0.00063 1.90505 R20 2.73766 0.00123 0.00768 0.00028 0.00795 2.74561 R21 2.62226 -0.00043 -0.00137 -0.00014 -0.00152 2.62074 R22 2.61882 -0.00024 -0.00048 0.00005 -0.00044 2.61839 R23 2.61773 -0.00023 -0.00055 0.00010 -0.00044 2.61730 R24 2.47136 0.00008 0.00058 -0.00027 0.00031 2.47167 R25 2.54352 0.00007 0.00030 0.00002 0.00032 2.54384 R26 2.53320 -0.00017 -0.00030 -0.00013 -0.00042 2.53278 R27 2.53631 0.00034 0.00078 0.00011 0.00088 2.53719 R28 2.52832 0.00025 0.00037 0.00005 0.00042 2.52873 R29 2.87893 -0.00003 -0.00017 0.00076 0.00058 2.87951 R30 2.06899 -0.00025 -0.00022 -0.00027 -0.00049 2.06850 R31 2.06604 0.00005 0.00030 0.00025 0.00055 2.06659 R32 2.90530 -0.00000 0.00125 -0.00023 0.00264 2.90794 R33 2.07169 -0.00004 -0.00083 -0.00008 -0.00091 2.07078 R34 2.91891 0.00058 -0.00099 -0.00018 -0.00264 2.91627 R35 2.07547 -0.00015 -0.00093 -0.00009 -0.00102 2.07445 R36 2.87711 0.00062 0.00286 -0.00061 0.00249 2.87960 R37 2.07696 0.00003 0.00058 -0.00015 0.00044 2.07740 R38 2.06398 0.00004 0.00011 -0.00003 0.00008 2.06406 R39 2.06463 -0.00017 -0.00062 0.00001 -0.00062 2.06401 R40 2.66685 -0.00009 -0.00029 -0.00030 -0.00059 2.66626 R41 2.64072 0.00013 0.00038 0.00018 0.00055 2.64127 R42 2.04743 -0.00032 -0.00029 -0.00025 -0.00054 2.04688 R43 2.05683 -0.00034 -0.00038 -0.00027 -0.00065 2.05618 A1 1.73007 0.00004 -0.00369 -0.00196 -0.00556 1.72451 A2 1.79391 -0.00172 0.00328 -0.00109 0.00229 1.79620 A3 1.95902 0.00127 0.01062 -0.00092 0.00965 1.96867 A4 1.79704 0.00146 0.00247 0.00216 0.00468 1.80172 A5 2.04554 -0.00014 0.00019 0.00025 0.00051 2.04604 A6 2.08900 -0.00095 -0.01177 0.00098 -0.01076 2.07825 A7 1.86498 -0.00068 -0.02299 -0.00066 -0.02364 1.84135 A8 1.76790 0.00280 0.02157 0.00332 0.02483 1.79274 A9 1.97266 -0.00178 0.00243 -0.00158 0.00066 1.97332 A10 1.77971 -0.00082 0.00347 -0.00037 0.00279 1.78250 A11 1.98513 0.00152 0.01270 -0.00050 0.01214 1.99727 A12 2.06738 -0.00089 -0.01733 0.00014 -0.01711 2.05027 A13 2.16559 -0.00550 -0.01461 0.00014 -0.01447 2.15112 A14 2.10865 -0.00082 -0.01644 0.00234 -0.01410 2.09455 A15 1.93229 -0.00097 -0.00479 0.00064 -0.00415 1.92814 A16 1.98182 0.00037 0.00226 0.00071 0.00297 1.98480 A17 1.96493 -0.00088 -0.01100 -0.00124 -0.01225 1.95269 A18 1.88848 0.00023 0.00179 -0.00017 0.00162 1.89010 A19 1.93302 0.00014 0.00600 -0.00027 -0.00264 1.93038 A20 2.08044 0.00002 0.00030 -0.00005 0.00038 2.08081 A21 2.10092 -0.00004 -0.00042 0.00003 -0.00026 2.10066 A22 2.10146 0.00002 0.00004 0.00005 0.00022 2.10167 A23 2.24438 0.00039 0.00468 -0.00018 0.00460 2.24898 A24 2.19291 -0.00044 -0.00418 -0.00067 -0.00473 2.18818 A25 1.84177 0.00005 -0.00051 0.00038 -0.00009 1.84168 A26 1.80897 -0.00006 -0.00033 -0.00034 -0.00067 1.80830 A27 2.06264 0.00007 -0.00010 0.00009 0.00001 2.06265 A28 1.94773 0.00004 0.00132 -0.00049 0.00083 1.94857 A29 1.87640 0.00099 0.00147 0.00030 0.00177 1.87816 A30 1.90526 -0.00030 -0.00022 -0.00151 -0.00172 1.90353 A31 1.88359 -0.00022 -0.00089 0.00160 0.00071 1.88430 A32 1.93801 -0.00025 -0.00426 -0.00037 -0.00463 1.93338 A33 1.93513 -0.00045 0.00086 -0.00002 0.00081 1.93595 A34 1.92381 0.00025 0.00311 0.00002 0.00312 1.92693 A35 1.91458 0.00020 0.00590 0.00072 0.00766 1.92224 A36 1.85613 0.00028 0.00629 -0.00003 0.00420 1.86033 A37 1.90054 -0.00007 -0.00474 0.00127 -0.00306 1.89748 A38 2.00139 -0.00062 -0.00607 -0.00081 -0.00609 1.99531 A39 1.85103 0.00005 -0.00433 -0.00158 -0.00630 1.84472 A40 1.93906 0.00018 0.00285 0.00058 0.00374 1.94280 A41 1.92921 0.00066 0.00875 0.00200 0.01256 1.94177 A42 1.84692 -0.00010 -0.00233 -0.00052 -0.00761 1.83931 A43 1.88165 -0.00029 -0.00865 -0.00029 -0.00756 1.87409 A44 1.98209 -0.00064 -0.00622 -0.00059 -0.00490 1.97718 A45 1.89454 -0.00002 -0.00170 0.00060 -0.00229 1.89225 A46 1.92694 0.00041 0.01013 -0.00121 0.00976 1.93670 A47 1.94394 0.00031 0.00286 0.00094 0.00462 1.94855 A48 1.86501 -0.00016 -0.00170 -0.00035 -0.00089 1.86412 A49 1.93385 -0.00003 0.00137 0.00187 0.00228 1.93613 A50 1.78456 -0.00028 -0.00351 -0.00060 -0.00879 1.77577 A51 1.96277 -0.00005 0.00053 -0.00149 0.00079 1.96355 A52 1.96692 0.00020 0.00003 -0.00053 0.00122 1.96814 A53 1.78372 -0.00012 0.00163 0.00002 -0.00123 1.78248 A54 1.96182 0.00017 -0.00137 0.00052 0.00041 1.96223 A55 1.92117 -0.00007 0.00251 0.00023 0.00314 1.92431 A56 1.94978 -0.00006 -0.00121 -0.00025 -0.00045 1.94933 A57 1.93122 0.00013 0.00053 -0.00092 0.00026 1.93147 A58 1.91324 -0.00005 -0.00181 0.00036 -0.00194 1.91131 A59 2.07461 0.00006 -0.00006 0.00033 0.00027 2.07488 A60 2.13247 -0.00006 -0.00016 -0.00019 -0.00035 2.13212 A61 2.07610 0.00001 0.00022 -0.00013 0.00009 2.07619 A62 2.24987 0.00018 0.00092 0.00032 0.00126 2.25114 A63 1.83046 0.00004 0.00083 -0.00057 0.00022 1.83069 A64 2.20280 -0.00022 -0.00176 0.00028 -0.00147 2.20133 A65 2.30761 -0.00007 -0.00037 -0.00049 -0.00084 2.30677 A66 1.94753 -0.00006 -0.00048 0.00050 0.00003 1.94756 A67 2.02805 0.00013 0.00082 -0.00002 0.00081 2.02886 A68 1.99585 0.00002 0.00048 0.00005 0.00049 1.99634 A69 2.10155 0.00005 0.00034 -0.00002 0.00034 2.10188 A70 2.18578 -0.00007 -0.00081 -0.00004 -0.00084 2.18494 A71 2.24904 -0.00004 -0.00051 0.00026 -0.00027 2.24877 A72 2.01295 -0.00000 0.00070 -0.00024 0.00043 2.01338 A73 2.02119 0.00004 -0.00011 -0.00002 -0.00016 2.02103 D1 -2.70720 0.00073 0.06174 -0.00214 0.05956 -2.64764 D2 -0.86362 0.00189 0.06406 -0.00067 0.06344 -0.80018 D3 1.40369 0.00026 0.05856 -0.00080 0.05776 1.46145 D4 -2.38301 -0.00121 -0.08205 0.00245 -0.07970 -2.46271 D5 2.05916 0.00025 -0.08533 0.00365 -0.08159 1.97757 D6 -0.27281 0.00032 -0.07157 0.00009 -0.07146 -0.34427 D7 0.86831 -0.00033 0.05179 -0.01149 0.04041 0.90872 D8 2.66001 -0.00037 0.04979 -0.01327 0.03649 2.69649 D9 -1.31656 0.00008 0.04297 -0.01000 0.03290 -1.28366 D10 -1.79266 0.00033 -0.19110 0.01652 -0.17420 -1.96686 D11 2.63439 0.00037 -0.19448 0.01588 -0.17904 2.45535 D12 0.40404 0.00056 -0.19002 0.01432 -0.17564 0.22840 D13 -0.69612 -0.00161 -0.01948 -0.00254 -0.02187 -0.71799 D14 1.15161 0.00093 -0.00193 0.00074 -0.00117 1.15044 D15 -2.88530 0.00016 -0.01324 0.00033 -0.01309 -2.89839 D16 -1.17424 0.00006 -0.12173 0.00760 -0.11439 -1.28863 D17 -3.09685 0.00019 -0.10518 0.00742 -0.09754 3.08879 D18 0.99319 -0.00056 -0.11290 0.00828 -0.10457 0.88862 D19 2.58175 -0.00026 0.02435 -0.01333 0.01101 2.59277 D20 0.47789 -0.00037 0.02873 -0.01220 0.01653 0.49442 D21 -1.61312 -0.00037 0.02563 -0.01231 0.01335 -1.59977 D22 -1.13839 -0.00005 0.02479 0.00179 0.02441 -1.11399 D23 -3.07388 0.00022 0.02856 0.00223 0.03302 -3.04086 D24 1.06045 0.00010 0.02877 0.00198 0.03070 1.09115 D25 -2.36787 0.00041 0.06874 0.00342 0.07216 -2.29570 D26 -0.19415 -0.00005 0.06886 0.00285 0.07207 -0.12208 D27 1.89669 0.00028 0.07331 0.00420 0.07722 1.97391 D28 1.95146 -0.00054 -0.08252 -0.00384 -0.08609 1.86536 D29 -0.20155 -0.00008 -0.07858 -0.00397 -0.08258 -0.28414 D30 -2.26352 -0.00037 -0.08482 -0.00215 -0.08631 -2.34984 D31 0.01440 -0.00007 -0.01003 -0.00088 -0.01091 0.00349 D32 -3.13071 -0.00001 -0.00829 0.00060 -0.00770 -3.13841 D33 3.12677 0.00003 0.00855 0.00053 0.00908 3.13585 D34 -0.01835 0.00009 0.01029 0.00201 0.01229 -0.00605 D35 1.19553 0.00003 0.00704 0.00192 0.00823 1.20376 D36 -0.89132 -0.00006 -0.00133 0.00197 0.00133 -0.88999 D37 -3.03783 0.00008 0.00207 0.00290 0.00502 -3.03281 D38 -1.83412 0.00007 0.00373 0.00818 0.01118 -1.82294 D39 2.36222 -0.00002 -0.00464 0.00823 0.00428 2.36650 D40 0.21571 0.00011 -0.00124 0.00916 0.00796 0.22367 D41 0.08806 0.00003 -0.00438 0.00578 0.00152 0.08958 D42 -3.06395 0.00006 -0.00535 0.00908 0.00386 -3.06010 D43 3.13529 -0.00003 -0.00172 0.00046 -0.00129 3.13401 D44 -0.01672 -0.00000 -0.00270 0.00376 0.00105 -0.01567 D45 3.07027 0.00004 0.00451 -0.00498 -0.00032 3.06995 D46 -0.07582 -0.00003 0.00377 -0.00601 -0.00214 -0.07796 D47 0.01942 0.00004 0.00162 0.00011 0.00172 0.02114 D48 -3.12666 -0.00002 0.00088 -0.00092 -0.00010 -3.12677 D49 -3.14136 0.00005 0.00418 0.00067 0.00486 -3.13650 D50 0.00108 0.00006 -0.00209 0.00639 0.00429 0.00537 D51 -0.01272 -0.00006 0.00026 -0.00393 -0.00365 -0.01637 D52 3.13362 0.00001 0.00106 -0.00283 -0.00173 3.13189 D53 3.14134 -0.00005 0.00143 -0.00106 0.00036 -3.14148 D54 0.00316 -0.00011 -0.00025 -0.00249 -0.00275 0.00041 D55 0.00182 0.00006 -0.00201 0.00368 0.00167 0.00350 D56 -3.13775 -0.00008 -0.00174 0.00024 -0.00150 -3.13925 D57 3.13246 -0.00001 -0.00005 0.00325 0.00321 3.13567 D58 0.00335 -0.00004 0.00112 -0.00070 0.00040 0.00375 D59 -0.00494 0.00001 0.00157 -0.00200 -0.00042 -0.00536 D60 3.13462 0.00015 0.00130 0.00146 0.00276 3.13738 D61 1.16655 -0.00005 -0.02847 -0.00165 -0.02831 1.13824 D62 -3.04405 -0.00015 -0.02953 -0.00131 -0.03253 -3.07657 D63 -0.89378 -0.00007 -0.02205 -0.00283 -0.02501 -0.91879 D64 -3.03358 0.00005 -0.03029 -0.00351 -0.03199 -3.06557 D65 -0.96099 -0.00004 -0.03136 -0.00316 -0.03621 -0.99720 D66 1.18928 0.00003 -0.02388 -0.00468 -0.02869 1.16058 D67 -0.88861 -0.00012 -0.02874 -0.00375 -0.03068 -0.91929 D68 1.18397 -0.00022 -0.02980 -0.00341 -0.03490 1.14908 D69 -2.94895 -0.00015 -0.02233 -0.00493 -0.02738 -2.97633 D70 0.50955 0.00013 -0.03065 -0.00038 -0.03166 0.47789 D71 2.60227 0.00007 -0.03176 -0.00041 -0.03273 2.56954 D72 -1.54281 0.00007 -0.03320 0.00058 -0.03267 -1.57548 D73 2.62869 0.00019 -0.02245 0.00001 -0.02277 2.60592 D74 -1.56177 0.00013 -0.02357 -0.00002 -0.02384 -1.58561 D75 0.57633 0.00013 -0.02501 0.00097 -0.02378 0.55255 D76 -1.55608 -0.00005 -0.03030 -0.00220 -0.03254 -1.58862 D77 0.53664 -0.00012 -0.03142 -0.00223 -0.03361 0.50303 D78 2.67474 -0.00011 -0.03286 -0.00124 -0.03355 2.64120 D79 -1.47357 0.00024 0.05762 0.00382 0.06193 -1.41164 D80 0.51273 0.00003 0.05487 0.00349 0.05818 0.57091 D81 2.62683 0.00007 0.05315 0.00174 0.05465 2.68149 D82 2.69037 -0.00013 0.05205 0.00204 0.05443 2.74480 D83 -1.60651 -0.00034 0.04930 0.00171 0.05068 -1.55583 D84 0.50759 -0.00029 0.04758 -0.00004 0.04716 0.55475 D85 0.55796 0.00005 0.05125 0.00258 0.05362 0.61158 D86 2.54426 -0.00016 0.04850 0.00225 0.04987 2.59413 D87 -1.62482 -0.00011 0.04678 0.00050 0.04635 -1.57847 D88 1.43694 0.00016 -0.01331 -0.00124 -0.01433 1.42261 D89 -0.66419 0.00007 -0.01211 -0.00174 -0.01388 -0.67806 D90 -2.80108 0.00007 -0.00933 -0.00138 -0.01126 -2.81234 D91 -0.60685 0.00001 -0.01409 -0.00189 -0.01520 -0.62204 D92 -2.70798 -0.00009 -0.01289 -0.00239 -0.01474 -2.72271 D93 1.43832 -0.00008 -0.01011 -0.00202 -0.01212 1.42619 D94 -2.71808 0.00014 -0.01272 0.00052 -0.01134 -2.72942 D95 1.46398 0.00004 -0.01152 0.00002 -0.01088 1.45310 D96 -0.67292 0.00005 -0.00874 0.00039 -0.00826 -0.68118 D97 0.00010 0.00003 -0.00579 0.00469 -0.00112 -0.00102 D98 3.14082 0.00002 0.00072 -0.00124 -0.00053 3.14030 D99 3.13817 0.00009 -0.00405 0.00617 0.00210 3.14026 D100 -0.00430 0.00008 0.00246 0.00024 0.00269 -0.00161 D101 0.01026 -0.00004 0.00308 -0.00643 -0.00335 0.00691 D102 -3.13064 -0.00003 -0.00211 -0.00171 -0.00382 -3.13446 D103 -3.14139 -0.00001 0.00214 -0.00325 -0.00108 3.14072 D104 0.00090 -0.00000 -0.00305 0.00147 -0.00155 -0.00065 Item Value Threshold Converged? Maximum Force 0.005500 0.002500 NO RMS Force 0.000614 0.001667 YES Maximum Displacement 1.079469 0.010000 NO RMS Displacement 0.194336 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.896687 0.000000 3 O 1.668568 1.623568 0.000000 4 O 1.590835 3.990834 2.475421 0.000000 5 O 1.597880 3.134568 2.555210 2.499515 0.000000 6 O 3.840024 1.593563 2.560932 4.983528 4.449644 7 O 4.019893 1.607919 2.524020 4.666957 4.127695 8 O 6.146519 8.310635 6.697302 4.822965 7.264271 9 O 4.473701 6.545405 5.022757 2.883959 5.116419 10 O 1.475182 3.617871 2.620631 2.618106 2.649586 11 O 3.134622 1.481141 2.591102 4.458038 2.715394 12 N 8.281221 10.147405 9.254093 7.383095 7.475119 13 N 6.044710 8.266054 6.868481 4.568025 6.186104 14 N 7.570423 9.488467 8.308391 6.237447 7.297695 15 N 6.562590 8.770067 7.800644 5.822853 5.820504 16 N 5.064431 7.625014 6.346906 4.014756 4.896405 17 C 2.637980 5.315840 3.762876 1.454086 3.571766 18 C 5.652380 7.901829 6.380942 4.093236 6.167322 19 C 3.843040 6.141142 4.527744 2.403532 4.838838 20 C 5.112209 7.559303 5.938552 3.804636 6.117945 21 C 5.796580 8.344160 6.761528 4.385962 6.470853 22 C 7.134068 9.200601 8.191744 6.181766 6.467264 23 C 5.768438 8.104318 6.810031 4.499910 5.623334 24 C 6.790810 8.894675 7.735878 5.596138 6.399563 25 C 7.126071 9.094783 7.790347 5.657740 7.127366 26 C 5.556911 8.005714 6.913179 4.801369 5.031519 27 H 2.152623 2.676381 2.648884 3.341740 0.987999 28 H 4.096589 2.167446 2.818873 4.566000 3.924408 29 H 4.036778 2.175283 2.644288 4.957486 4.910248 30 H 6.004470 7.985446 6.401284 4.816487 7.272506 31 H 8.673070 10.495614 9.699460 7.922866 7.733474 32 H 8.858563 10.622684 9.716267 7.859352 8.110805 33 H 2.693832 5.393973 3.884904 2.086214 3.866983 34 H 3.123357 5.909620 4.463107 2.071497 3.614742 35 H 6.512011 8.569924 7.057553 4.927035 7.087227 36 H 3.850901 5.759795 4.158235 2.567574 5.055550 37 H 5.110113 7.683581 6.089886 4.054351 6.186808 38 H 6.865536 9.400739 7.806291 5.462192 7.558737 39 H 5.587577 8.299413 6.769037 4.318048 6.093860 40 H 7.717514 9.540132 8.219203 6.190159 7.847042 41 H 5.379943 7.889634 6.869697 4.896630 4.807836 6 7 8 9 10 6 O 0.000000 7 O 2.490315 0.000000 8 O 8.790392 8.705563 0.000000 9 O 7.491334 6.746843 3.013324 0.000000 10 O 4.054336 5.003624 6.315582 5.280646 0.000000 11 O 2.585723 2.641302 9.117618 7.174311 3.754055 12 N 11.631201 10.305023 8.896065 6.555606 9.221891 13 N 9.422967 8.449261 4.365422 2.360185 6.870593 14 N 10.828447 9.468434 6.545463 4.377856 8.575769 15 N 10.157920 9.249162 7.730180 5.549352 7.284931 16 N 8.829438 8.195476 5.373644 3.445529 5.673529 17 C 6.130858 6.076478 3.777615 2.440585 3.025711 18 C 8.871043 8.131647 2.936519 1.425882 6.337027 19 C 6.872346 6.613401 2.456750 1.432472 4.312569 20 C 8.174051 8.113768 1.425314 2.367795 5.270658 21 C 9.169331 8.827745 2.368439 2.377808 6.129969 22 C 10.626065 9.469461 7.667065 5.375136 8.012249 23 C 9.357544 8.431864 5.285237 3.136655 6.568721 24 C 10.255245 9.074455 6.504141 4.243583 7.711045 25 C 10.321657 9.074585 5.351361 3.370952 8.081722 26 C 9.292145 8.629409 6.691547 4.697179 6.145778 27 H 3.986252 3.767742 8.136765 6.027537 2.986709 28 H 3.371352 0.972866 8.707004 6.477516 5.277288 29 H 0.972445 2.741558 8.317563 7.242688 4.225001 30 H 8.306111 8.392278 0.970108 3.454535 6.076736 31 H 11.996643 10.713829 9.708792 7.366540 9.566021 32 H 12.112867 10.647439 9.086122 6.751709 9.871051 33 H 5.972566 6.360654 3.962777 3.386115 2.511089 34 H 6.870009 6.689688 4.235657 2.663497 3.528600 35 H 9.487283 8.650448 2.921045 2.058340 7.223262 36 H 6.319688 6.136114 2.577230 2.048497 4.307215 37 H 8.183614 8.430771 2.087959 3.308625 4.962072 38 H 10.180355 9.857528 2.491672 3.284638 7.130130 39 H 9.191466 8.915692 3.306638 2.886458 5.849975 40 H 10.701826 9.394781 5.298777 3.631431 8.687233 41 H 9.111919 8.690947 7.090773 5.295881 5.765860 11 12 13 14 15 11 O 0.000000 12 N 9.850144 0.000000 13 N 8.597170 4.625407 0.000000 14 N 9.647785 3.062626 2.264264 0.000000 15 N 8.398019 2.323352 4.045229 3.716720 0.000000 16 N 7.581102 4.170287 2.463445 3.593278 2.415957 17 C 5.734330 7.277414 4.003407 5.977751 5.572310 18 C 8.429610 6.050696 1.452916 3.645878 5.208447 19 C 6.808577 7.522259 3.462621 5.620509 6.146141 20 C 8.186687 7.929525 3.661076 5.924178 6.535079 21 C 8.816020 6.727377 2.514086 4.698721 5.509431 22 C 8.972852 1.351958 3.527706 2.555906 1.346143 23 C 8.196216 3.647749 1.386836 2.301356 2.681808 24 C 8.895927 2.418524 2.207512 1.385013 2.375270 25 C 9.432855 4.274261 1.385591 1.307953 4.432063 26 C 7.716039 3.538673 3.567563 4.027558 1.340288 27 H 1.876286 8.187690 7.139325 8.160625 6.590210 28 H 2.844009 9.563292 7.983900 8.813987 8.651589 29 H 3.418794 11.876482 9.315470 10.825852 10.433982 30 H 8.891053 9.653019 5.146594 7.336993 8.411232 31 H 10.061238 1.008539 5.519741 4.068104 2.512315 32 H 10.417126 1.008110 4.731772 2.785652 3.241160 33 H 5.804005 8.178199 4.960565 6.989106 6.319612 34 H 6.097132 6.385184 3.521986 5.365392 4.560213 35 H 9.213320 6.595387 2.042826 3.849001 6.058512 36 H 6.635674 8.431176 4.340704 6.422816 7.126431 37 H 8.232836 8.454381 4.486172 6.726206 6.832856 38 H 9.900381 7.173406 3.055239 5.025520 6.127151 39 H 8.592773 6.193688 2.611584 4.635116 4.727361 40 H 10.013761 5.187288 2.147871 2.125275 5.511358 41 H 7.466317 4.378768 4.489563 5.114859 2.056562 16 17 18 19 20 16 N 0.000000 17 C 3.392401 0.000000 18 C 3.145679 3.328959 0.000000 19 C 3.831303 1.523772 2.350017 0.000000 20 C 4.130099 2.561738 2.382293 1.543222 0.000000 21 C 3.229777 3.186373 1.538815 2.379254 1.523816 22 C 2.819025 5.972511 4.892349 6.248481 6.637361 23 C 1.342624 3.997443 2.561748 3.982371 4.284508 24 C 2.443150 5.296568 3.635041 5.269565 5.614573 25 C 3.525594 5.284472 2.522234 4.657319 4.882658 26 C 1.338148 4.382936 4.447810 5.063331 5.412104 27 H 5.844161 4.476762 7.124370 5.727219 7.028047 28 H 7.769497 6.012463 7.812420 6.534511 8.068921 29 H 8.930315 6.023942 8.637709 6.579998 7.839765 30 H 6.024831 3.894161 3.702840 2.650649 1.959773 31 H 4.724413 7.854941 6.916461 8.246566 8.669388 32 H 4.779846 7.775464 6.182629 7.849182 8.244664 33 H 4.157547 1.094604 4.181156 2.168691 2.800533 34 H 2.388280 1.093592 3.188062 2.169774 2.870465 35 H 4.159160 4.247073 1.095808 3.028618 2.900210 36 H 4.872070 2.141013 3.156076 1.097754 2.190629 37 H 4.438057 2.675781 3.354098 2.211026 1.099312 38 H 4.014580 4.239210 2.200786 3.337577 2.178348 39 H 2.454143 3.064466 2.173626 2.797442 2.165571 40 H 4.513940 5.833675 2.787790 4.960928 5.118258 41 H 2.059568 4.463971 5.174709 5.398784 5.727109 21 22 23 24 25 21 C 0.000000 22 C 5.477450 0.000000 23 C 3.157340 2.385037 0.000000 24 C 4.412612 1.410926 1.397699 0.000000 25 C 3.721765 3.512477 2.207158 2.116934 0.000000 26 C 4.524830 2.304904 2.217803 2.662731 4.355626 27 H 7.442614 7.259603 6.565625 7.271504 8.033218 28 H 8.626383 8.803451 7.923329 8.447505 8.510127 29 H 8.930019 10.832037 9.388639 10.339452 10.213179 30 H 3.218790 8.406710 6.024260 7.270203 6.142259 31 H 7.498118 2.043586 4.428557 3.322636 5.261993 32 H 7.001083 2.054692 4.006839 2.632606 4.086480 33 H 3.708263 6.854741 4.921114 6.254211 6.283407 34 H 2.980528 5.058553 3.208283 4.510679 4.838367 35 H 2.189656 5.559986 3.377230 4.201436 2.564174 36 H 3.306579 7.193155 4.965181 6.186187 5.402149 37 H 2.197038 7.125815 4.872977 6.250439 5.779724 38 H 1.092253 5.999922 3.806777 4.903953 4.021107 39 H 1.092228 4.897623 2.738072 4.048458 3.913127 40 H 4.066336 4.546936 3.235424 3.174496 1.083164 41 H 5.023316 3.266730 3.206854 3.750481 5.391829 26 27 28 29 30 26 C 0.000000 27 H 5.882472 0.000000 28 H 8.143154 3.629890 0.000000 29 H 9.521944 4.609739 3.658854 0.000000 30 H 7.323590 8.080101 8.494754 7.761052 0.000000 31 H 3.845068 8.377946 9.964498 12.312697 10.449520 32 H 4.355057 8.828226 9.873490 12.311851 9.864695 33 H 5.052761 4.666181 6.446798 5.845101 3.909030 34 H 3.325852 4.580716 6.510238 6.874615 4.557783 35 H 5.423507 8.019391 8.330650 9.172533 3.703639 36 H 6.070037 5.839847 6.168162 5.900397 2.392556 37 H 5.606859 7.063173 8.467541 7.877587 2.352686 38 H 5.238539 8.531119 9.661061 9.897991 3.437265 39 H 3.657069 7.072933 8.688511 9.058587 4.067147 40 H 5.419331 8.737927 8.850659 10.509383 6.070419 41 H 1.088083 5.595875 8.275444 9.405387 7.647827 31 32 33 34 35 31 H 0.000000 32 H 1.750128 0.000000 33 H 8.700099 8.730917 0.000000 34 H 6.917524 6.952942 1.796887 0.000000 35 H 7.523328 6.572013 5.053693 4.240225 0.000000 36 H 9.167771 8.713538 2.526735 3.056089 3.576600 37 H 9.114006 8.867637 2.495120 2.955672 3.951890 38 H 7.965746 7.370959 4.658393 4.034810 2.407494 39 H 6.870374 6.600509 3.540922 2.520838 3.047642 40 H 6.191415 4.855659 6.815506 5.548698 2.379063 41 H 4.492879 5.273097 4.934673 3.397329 6.209765 36 37 38 39 40 36 H 0.000000 37 H 2.766307 0.000000 38 H 4.136493 2.711451 0.000000 39 H 3.852137 2.431694 1.784046 0.000000 40 H 5.555180 6.107033 4.204650 4.503231 0.000000 41 H 6.379087 5.723499 5.762257 4.055181 6.439641 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.481984 -0.084905 -0.843195 2 15 0 -4.845681 -0.839461 0.651586 3 8 0 -3.552767 0.115034 0.420754 4 8 0 -1.177910 0.511382 -0.154290 5 8 0 -2.211595 -1.659728 -0.836457 6 8 0 -6.113430 0.090729 0.392737 7 8 0 -4.875658 -1.014425 2.249676 8 8 0 1.458311 4.544120 0.065591 9 8 0 1.177155 1.697622 1.013496 10 8 0 -2.941474 0.558234 -2.088749 11 8 0 -4.811587 -2.071300 -0.170114 12 7 0 4.897549 -3.656103 0.326282 13 7 0 3.283280 0.650493 0.817965 14 7 0 4.579047 -0.959567 1.742944 15 7 0 3.479106 -2.791577 -1.298089 16 7 0 2.547397 -0.564915 -1.194452 17 6 0 -0.255494 1.327398 -0.927357 18 6 0 2.561873 1.909691 0.747560 19 6 0 0.368943 2.342529 0.022100 20 6 0 1.308365 3.341898 -0.685207 21 6 0 2.644243 2.611761 -0.619285 22 6 0 4.143516 -2.634469 -0.137926 23 6 0 3.219184 -0.438062 -0.038921 24 6 0 4.030139 -1.409972 0.553786 25 6 0 4.101745 0.252287 1.862670 26 6 0 2.735940 -1.769769 -1.745286 27 1 0 -3.065210 -2.157000 -0.850756 28 1 0 -4.172639 -1.609727 2.562482 29 1 0 -6.026076 0.984062 0.766866 30 1 0 0.594052 4.981960 0.115207 31 1 0 4.949237 -4.511288 -0.205827 32 1 0 5.408371 -3.560817 1.190149 33 1 0 -0.807864 1.831827 -1.726480 34 1 0 0.507055 0.666723 -1.349222 35 1 0 2.980798 2.536208 1.543032 36 1 0 -0.438690 2.867696 0.548400 37 1 0 0.992683 3.559119 -1.715570 38 1 0 3.486389 3.304503 -0.681856 39 1 0 2.719535 1.872770 -1.420026 40 1 0 4.306342 0.925165 2.686454 41 1 0 2.217266 -1.947117 -2.685207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617151 0.0928781 0.0783985 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2890.2716308834 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74311917 A.U. after 14 cycles Convg = 0.8987D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004109059 RMS 0.000579885 Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.51D+00 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00139 0.00316 0.00403 0.00511 0.01191 Eigenvalues --- 0.01336 0.01427 0.02103 0.02193 0.02223 Eigenvalues --- 0.02312 0.02351 0.02389 0.02404 0.02530 Eigenvalues --- 0.02799 0.02891 0.02920 0.03141 0.03498 Eigenvalues --- 0.04120 0.04251 0.04851 0.05028 0.05169 Eigenvalues --- 0.05303 0.05457 0.05501 0.05526 0.05618 Eigenvalues --- 0.05700 0.05975 0.06112 0.06310 0.06621 Eigenvalues --- 0.07077 0.07614 0.07997 0.09311 0.11554 Eigenvalues --- 0.11867 0.13630 0.14006 0.14740 0.14991 Eigenvalues --- 0.15066 0.15818 0.15905 0.15999 0.16000 Eigenvalues --- 0.16001 0.16013 0.16155 0.16198 0.16399 Eigenvalues --- 0.16699 0.17434 0.17597 0.19644 0.20918 Eigenvalues --- 0.21250 0.22089 0.22207 0.23290 0.23385 Eigenvalues --- 0.23820 0.24034 0.24919 0.24946 0.25015 Eigenvalues --- 0.25276 0.25734 0.26027 0.27608 0.28054 Eigenvalues --- 0.29197 0.32403 0.33903 0.34060 0.34271 Eigenvalues --- 0.34288 0.34359 0.34554 0.34568 0.38388 Eigenvalues --- 0.38987 0.39751 0.41525 0.43075 0.43674 Eigenvalues --- 0.44090 0.44736 0.46756 0.50218 0.50770 Eigenvalues --- 0.51100 0.51303 0.52026 0.53168 0.53526 Eigenvalues --- 0.55212 0.56375 0.56744 0.60513 0.61101 Eigenvalues --- 0.62495 0.65264 0.77103 0.77380 0.79921 Eigenvalues --- 0.90403 0.92895 0.93788 0.98157 0.99881 Eigenvalues --- 1.00684 1.023271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.607 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.08816264 RMS(Int)= 0.00151421 Iteration 2 RMS(Cart)= 0.00298827 RMS(Int)= 0.00003970 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00003957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15314 0.00201 0.00000 0.00425 0.00425 3.15739 R2 3.00624 -0.00008 0.00000 -0.00073 -0.00073 3.00551 R3 3.01956 -0.00136 0.00000 -0.00500 -0.00500 3.01455 R4 2.78769 -0.00017 0.00000 0.00047 0.00047 2.78816 R5 3.06810 0.00044 0.00000 -0.00046 -0.00046 3.06764 R6 3.01140 -0.00026 0.00000 0.00171 0.00171 3.01311 R7 3.03853 -0.00033 0.00000 -0.00192 -0.00192 3.03661 R8 2.79895 0.00025 0.00000 -0.00021 -0.00021 2.79874 R9 2.74782 0.00004 0.00000 -0.00089 -0.00089 2.74694 R10 1.86705 0.00025 0.00000 0.00126 0.00126 1.86831 R11 1.83765 -0.00051 0.00000 0.00035 0.00035 1.83800 R12 1.83845 -0.00018 0.00000 0.00065 0.00065 1.83910 R13 2.69345 -0.00052 0.00000 0.00060 0.00060 2.69405 R14 1.83324 0.00004 0.00000 0.00001 0.00001 1.83324 R15 2.69453 0.00043 0.00000 0.00047 0.00049 2.69501 R16 2.70698 0.00084 0.00000 0.00009 0.00005 2.70703 R17 2.55483 -0.00026 0.00000 0.00011 0.00011 2.55494 R18 1.90586 -0.00026 0.00000 0.00023 0.00023 1.90609 R19 1.90505 -0.00027 0.00000 0.00019 0.00019 1.90524 R20 2.74561 0.00129 0.00000 -0.00240 -0.00240 2.74321 R21 2.62074 0.00058 0.00000 0.00093 0.00093 2.62167 R22 2.61839 -0.00006 0.00000 0.00033 0.00034 2.61872 R23 2.61730 -0.00046 0.00000 0.00046 0.00046 2.61776 R24 2.47167 -0.00008 0.00000 -0.00035 -0.00035 2.47133 R25 2.54384 -0.00020 0.00000 -0.00014 -0.00014 2.54370 R26 2.53278 -0.00035 0.00000 -0.00012 -0.00012 2.53265 R27 2.53719 -0.00003 0.00000 -0.00031 -0.00031 2.53688 R28 2.52873 0.00012 0.00000 0.00008 0.00008 2.52881 R29 2.87951 -0.00014 0.00000 -0.00112 -0.00112 2.87839 R30 2.06850 -0.00006 0.00000 -0.00003 -0.00003 2.06848 R31 2.06659 -0.00040 0.00000 -0.00013 -0.00013 2.06646 R32 2.90794 0.00016 0.00000 -0.00160 -0.00154 2.90640 R33 2.07078 -0.00006 0.00000 0.00048 0.00048 2.07126 R34 2.91627 0.00034 0.00000 0.00291 0.00286 2.91913 R35 2.07445 0.00009 0.00000 0.00055 0.00055 2.07500 R36 2.87960 0.00081 0.00000 0.00031 0.00033 2.87993 R37 2.07740 -0.00002 0.00000 -0.00003 -0.00003 2.07737 R38 2.06406 0.00001 0.00000 0.00007 0.00007 2.06413 R39 2.06401 -0.00009 0.00000 -0.00006 -0.00006 2.06395 R40 2.66626 0.00012 0.00000 0.00008 0.00008 2.66634 R41 2.64127 0.00025 0.00000 -0.00016 -0.00016 2.64110 R42 2.04688 -0.00012 0.00000 0.00023 0.00023 2.04711 R43 2.05618 -0.00014 0.00000 0.00032 0.00032 2.05650 A1 1.72451 -0.00100 0.00000 0.00079 0.00079 1.72530 A2 1.79620 0.00110 0.00000 0.00102 0.00102 1.79722 A3 1.96867 0.00021 0.00000 -0.00394 -0.00394 1.96473 A4 1.80172 0.00044 0.00000 -0.00163 -0.00163 1.80009 A5 2.04604 0.00002 0.00000 -0.00061 -0.00061 2.04544 A6 2.07825 -0.00070 0.00000 0.00408 0.00408 2.08233 A7 1.84135 0.00086 0.00000 0.01131 0.01131 1.85266 A8 1.79274 -0.00041 0.00000 -0.00952 -0.00950 1.78324 A9 1.97332 0.00054 0.00000 0.00020 0.00021 1.97352 A10 1.78250 -0.00093 0.00000 -0.00367 -0.00364 1.77886 A11 1.99727 0.00027 0.00000 -0.00584 -0.00584 1.99143 A12 2.05027 -0.00039 0.00000 0.00761 0.00760 2.05788 A13 2.15112 0.00411 0.00000 0.00894 0.00894 2.16007 A14 2.09455 0.00108 0.00000 0.00716 0.00716 2.10171 A15 1.92814 -0.00174 0.00000 -0.00071 -0.00071 1.92743 A16 1.98480 -0.00019 0.00000 -0.00185 -0.00185 1.98295 A17 1.95269 0.00063 0.00000 0.00510 0.00510 1.95778 A18 1.89010 0.00009 0.00000 -0.00036 -0.00036 1.88974 A19 1.93038 0.00071 0.00000 0.00281 0.00245 1.93282 A20 2.08081 -0.00001 0.00000 -0.00027 -0.00027 2.08054 A21 2.10066 -0.00001 0.00000 0.00015 0.00015 2.10081 A22 2.10167 0.00001 0.00000 0.00005 0.00005 2.10172 A23 2.24898 0.00236 0.00000 -0.00032 -0.00033 2.24865 A24 2.18818 -0.00189 0.00000 0.00012 0.00012 2.18830 A25 1.84168 -0.00046 0.00000 -0.00014 -0.00014 1.84154 A26 1.80830 0.00005 0.00000 0.00016 0.00016 1.80846 A27 2.06265 -0.00013 0.00000 -0.00013 -0.00013 2.06252 A28 1.94857 0.00042 0.00000 -0.00036 -0.00036 1.94821 A29 1.87816 0.00007 0.00000 0.00125 0.00125 1.87941 A30 1.90353 0.00010 0.00000 0.00090 0.00090 1.90443 A31 1.88430 -0.00018 0.00000 -0.00086 -0.00086 1.88344 A32 1.93338 -0.00028 0.00000 0.00071 0.00071 1.93409 A33 1.93595 0.00024 0.00000 -0.00044 -0.00044 1.93551 A34 1.92693 0.00004 0.00000 -0.00150 -0.00150 1.92542 A35 1.92224 0.00100 0.00000 -0.00202 -0.00197 1.92027 A36 1.86033 -0.00026 0.00000 -0.00074 -0.00084 1.85949 A37 1.89748 -0.00049 0.00000 0.00060 0.00062 1.89810 A38 1.99531 0.00021 0.00000 0.00133 0.00136 1.99666 A39 1.84472 -0.00060 0.00000 0.00185 0.00183 1.84656 A40 1.94280 0.00013 0.00000 -0.00107 -0.00105 1.94175 A41 1.94177 0.00080 0.00000 -0.00441 -0.00433 1.93744 A42 1.83931 -0.00070 0.00000 0.00488 0.00468 1.84399 A43 1.87409 0.00007 0.00000 0.00239 0.00245 1.87654 A44 1.97718 0.00000 0.00000 -0.00062 -0.00053 1.97665 A45 1.89225 -0.00045 0.00000 0.00222 0.00218 1.89443 A46 1.93670 0.00030 0.00000 -0.00442 -0.00439 1.93231 A47 1.94855 -0.00018 0.00000 -0.00115 -0.00113 1.94743 A48 1.86412 -0.00061 0.00000 0.00047 0.00053 1.86465 A49 1.93613 0.00015 0.00000 -0.00024 -0.00028 1.93585 A50 1.77577 0.00054 0.00000 0.00484 0.00466 1.78043 A51 1.96355 -0.00018 0.00000 -0.00166 -0.00158 1.96197 A52 1.96814 0.00028 0.00000 -0.00187 -0.00181 1.96633 A53 1.78248 0.00003 0.00000 0.00235 0.00224 1.78472 A54 1.96223 -0.00001 0.00000 -0.00036 -0.00031 1.96193 A55 1.92431 -0.00010 0.00000 -0.00192 -0.00191 1.92240 A56 1.94933 -0.00017 0.00000 -0.00108 -0.00104 1.94828 A57 1.93147 0.00026 0.00000 -0.00004 -0.00002 1.93145 A58 1.91131 -0.00000 0.00000 0.00104 0.00102 1.91233 A59 2.07488 -0.00007 0.00000 -0.00010 -0.00010 2.07479 A60 2.13212 -0.00000 0.00000 0.00017 0.00017 2.13229 A61 2.07619 0.00007 0.00000 -0.00008 -0.00008 2.07611 A62 2.25114 0.00064 0.00000 -0.00015 -0.00016 2.25098 A63 1.83069 0.00007 0.00000 -0.00012 -0.00012 1.83057 A64 2.20133 -0.00071 0.00000 0.00026 0.00025 2.20159 A65 2.30677 -0.00028 0.00000 -0.00002 -0.00002 2.30675 A66 1.94756 -0.00002 0.00000 0.00004 0.00003 1.94759 A67 2.02886 0.00030 0.00000 -0.00001 -0.00001 2.02885 A68 1.99634 0.00036 0.00000 0.00005 0.00005 1.99639 A69 2.10188 -0.00019 0.00000 -0.00037 -0.00037 2.10151 A70 2.18494 -0.00016 0.00000 0.00032 0.00032 2.18526 A71 2.24877 0.00005 0.00000 0.00032 0.00032 2.24910 A72 2.01338 -0.00004 0.00000 -0.00036 -0.00036 2.01302 A73 2.02103 -0.00002 0.00000 0.00004 0.00004 2.02107 D1 -2.64764 0.00059 0.00000 -0.01419 -0.01419 -2.66182 D2 -0.80018 0.00102 0.00000 -0.01544 -0.01544 -0.81562 D3 1.46145 0.00108 0.00000 -0.01208 -0.01208 1.44937 D4 -2.46271 0.00028 0.00000 0.03241 0.03241 -2.43031 D5 1.97757 -0.00069 0.00000 0.03147 0.03147 2.00904 D6 -0.34427 -0.00015 0.00000 0.02782 0.02782 -0.31645 D7 0.90872 0.00082 0.00000 -0.02280 -0.02280 0.88592 D8 2.69649 0.00019 0.00000 -0.02212 -0.02212 2.67437 D9 -1.28366 0.00008 0.00000 -0.02120 -0.02120 -1.30486 D10 -1.96686 0.00058 0.00000 0.09620 0.09617 -1.87069 D11 2.45535 0.00146 0.00000 0.09998 0.10000 2.55535 D12 0.22840 0.00190 0.00000 0.09714 0.09714 0.32554 D13 -0.71799 0.00066 0.00000 0.00813 0.00814 -0.70986 D14 1.15044 0.00015 0.00000 0.00002 0.00001 1.15045 D15 -2.89839 -0.00086 0.00000 0.00325 0.00326 -2.89513 D16 -1.28863 0.00014 0.00000 0.04958 0.04960 -1.23903 D17 3.08879 -0.00035 0.00000 0.04154 0.04153 3.13032 D18 0.88862 0.00028 0.00000 0.04715 0.04715 0.93577 D19 2.59277 -0.00035 0.00000 -0.01443 -0.01443 2.57834 D20 0.49442 -0.00012 0.00000 -0.01653 -0.01653 0.47789 D21 -1.59977 -0.00012 0.00000 -0.01473 -0.01473 -1.61450 D22 -1.11399 0.00020 0.00000 -0.00764 -0.00772 -1.12171 D23 -3.04086 -0.00002 0.00000 -0.01303 -0.01295 -3.05381 D24 1.09115 -0.00006 0.00000 -0.01089 -0.01089 1.08027 D25 -2.29570 -0.00078 0.00000 -0.03241 -0.03242 -2.32812 D26 -0.12208 -0.00008 0.00000 -0.03250 -0.03250 -0.15458 D27 1.97391 -0.00033 0.00000 -0.03386 -0.03388 1.94003 D28 1.86536 0.00040 0.00000 0.04109 0.04110 1.90646 D29 -0.28414 0.00038 0.00000 0.04127 0.04127 -0.24287 D30 -2.34984 0.00035 0.00000 0.04275 0.04277 -2.30706 D31 0.00349 -0.00005 0.00000 0.00292 0.00292 0.00642 D32 -3.13841 -0.00005 0.00000 0.00259 0.00259 -3.13582 D33 3.13585 0.00004 0.00000 -0.00418 -0.00418 3.13167 D34 -0.00605 0.00004 0.00000 -0.00451 -0.00451 -0.01057 D35 1.20376 0.00077 0.00000 0.00171 0.00167 1.20543 D36 -0.88999 0.00022 0.00000 0.00323 0.00327 -0.88672 D37 -3.03281 0.00036 0.00000 0.00243 0.00243 -3.03039 D38 -1.82294 0.00060 0.00000 0.00618 0.00614 -1.81680 D39 2.36650 0.00005 0.00000 0.00771 0.00774 2.37424 D40 0.22367 0.00019 0.00000 0.00690 0.00690 0.23057 D41 0.08958 0.00025 0.00000 0.00450 0.00450 0.09408 D42 -3.06010 0.00001 0.00000 0.00209 0.00209 -3.05801 D43 3.13401 0.00027 0.00000 0.00073 0.00073 3.13474 D44 -0.01567 0.00003 0.00000 -0.00167 -0.00167 -0.01735 D45 3.06995 0.00014 0.00000 -0.00282 -0.00282 3.06713 D46 -0.07796 0.00020 0.00000 -0.00403 -0.00403 -0.08199 D47 0.02114 -0.00018 0.00000 0.00081 0.00081 0.02195 D48 -3.12677 -0.00012 0.00000 -0.00040 -0.00040 -3.12717 D49 -3.13650 -0.00021 0.00000 -0.00201 -0.00201 -3.13851 D50 0.00537 -0.00023 0.00000 -0.00158 -0.00158 0.00379 D51 -0.01637 0.00024 0.00000 0.00045 0.00045 -0.01592 D52 3.13189 0.00018 0.00000 0.00173 0.00173 3.13362 D53 -3.14148 0.00001 0.00000 -0.00092 -0.00092 3.14079 D54 0.00041 0.00001 0.00000 -0.00060 -0.00060 -0.00019 D55 0.00350 -0.00007 0.00000 -0.00044 -0.00044 0.00305 D56 -3.13925 -0.00000 0.00000 0.00051 0.00051 -3.13874 D57 3.13567 -0.00021 0.00000 -0.00387 -0.00387 3.13180 D58 0.00375 0.00007 0.00000 -0.00099 -0.00099 0.00276 D59 -0.00536 0.00002 0.00000 0.00120 0.00120 -0.00417 D60 3.13738 -0.00004 0.00000 0.00024 0.00024 3.13762 D61 1.13824 0.00020 0.00000 0.00351 0.00358 1.14182 D62 -3.07657 -0.00014 0.00000 0.00625 0.00619 -3.07039 D63 -0.91879 -0.00007 0.00000 0.00179 0.00178 -0.91701 D64 -3.06557 0.00021 0.00000 0.00577 0.00585 -3.05972 D65 -0.99720 -0.00013 0.00000 0.00852 0.00845 -0.98875 D66 1.16058 -0.00006 0.00000 0.00405 0.00405 1.16463 D67 -0.91929 0.00024 0.00000 0.00404 0.00411 -0.91518 D68 1.14908 -0.00009 0.00000 0.00679 0.00672 1.15580 D69 -2.97633 -0.00003 0.00000 0.00232 0.00231 -2.97401 D70 0.47789 -0.00032 0.00000 0.01030 0.01027 0.48816 D71 2.56954 -0.00051 0.00000 0.01025 0.01022 2.57976 D72 -1.57548 -0.00059 0.00000 0.00994 0.00994 -1.56554 D73 2.60592 0.00090 0.00000 0.00805 0.00803 2.61395 D74 -1.58561 0.00071 0.00000 0.00800 0.00799 -1.57763 D75 0.55255 0.00063 0.00000 0.00769 0.00770 0.56026 D76 -1.58862 0.00036 0.00000 0.01061 0.01060 -1.57802 D77 0.50303 0.00017 0.00000 0.01056 0.01056 0.51359 D78 2.64120 0.00009 0.00000 0.01025 0.01028 2.65148 D79 -1.41164 -0.00006 0.00000 -0.03568 -0.03565 -1.44729 D80 0.57091 -0.00055 0.00000 -0.03306 -0.03305 0.53786 D81 2.68149 0.00003 0.00000 -0.03316 -0.03315 2.64833 D82 2.74480 -0.00058 0.00000 -0.03316 -0.03314 2.71166 D83 -1.55583 -0.00107 0.00000 -0.03054 -0.03054 -1.58638 D84 0.55475 -0.00049 0.00000 -0.03063 -0.03065 0.52410 D85 0.61158 -0.00022 0.00000 -0.03230 -0.03231 0.57927 D86 2.59413 -0.00072 0.00000 -0.02969 -0.02972 2.56442 D87 -1.57847 -0.00013 0.00000 -0.02978 -0.02982 -1.60829 D88 1.42261 -0.00000 0.00000 0.01444 0.01446 1.43707 D89 -0.67806 0.00008 0.00000 0.01401 0.01401 -0.66405 D90 -2.81234 0.00001 0.00000 0.01346 0.01344 -2.79889 D91 -0.62204 0.00020 0.00000 0.01338 0.01342 -0.60862 D92 -2.72271 0.00028 0.00000 0.01295 0.01297 -2.70974 D93 1.42619 0.00021 0.00000 0.01240 0.01240 1.43860 D94 -2.72942 -0.00006 0.00000 0.01330 0.01335 -2.71607 D95 1.45310 0.00001 0.00000 0.01287 0.01290 1.46600 D96 -0.68118 -0.00005 0.00000 0.01233 0.01233 -0.66885 D97 -0.00102 0.00005 0.00000 0.00151 0.00151 0.00049 D98 3.14030 0.00007 0.00000 0.00106 0.00106 3.14135 D99 3.14026 0.00005 0.00000 0.00117 0.00117 3.14144 D100 -0.00161 0.00007 0.00000 0.00073 0.00073 -0.00088 D101 0.00691 0.00012 0.00000 0.00208 0.00208 0.00899 D102 -3.13446 0.00011 0.00000 0.00243 0.00243 -3.13203 D103 3.14072 -0.00010 0.00000 -0.00024 -0.00024 3.14048 D104 -0.00065 -0.00012 0.00000 0.00012 0.00012 -0.00054 Item Value Threshold Converged? Maximum Force 0.004109 0.002500 NO RMS Force 0.000580 0.001667 YES Maximum Displacement 0.525911 0.010000 NO RMS Displacement 0.087559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.905431 0.000000 3 O 1.670817 1.623324 0.000000 4 O 1.590447 3.999165 2.477710 0.000000 5 O 1.595232 3.154887 2.555995 2.495522 0.000000 6 O 3.808448 1.594468 2.572428 4.981011 4.418661 7 O 4.048204 1.606905 2.513427 4.696966 4.218516 8 O 6.129578 8.256921 6.649598 4.817239 7.264969 9 O 4.471498 6.539885 5.011828 2.882239 5.117165 10 O 1.475428 3.617622 2.619334 2.617494 2.650651 11 O 3.164030 1.481030 2.590979 4.461961 2.727905 12 N 8.419222 10.350483 9.399930 7.473800 7.662873 13 N 6.106714 8.333342 6.915633 4.616265 6.274499 14 N 7.649070 9.589676 8.377808 6.292776 7.410986 15 N 6.727726 8.997538 7.972259 5.932972 6.040799 16 N 5.198991 7.784722 6.474311 4.115116 5.066141 17 C 2.642660 5.316896 3.755925 1.453616 3.587225 18 C 5.677279 7.916481 6.385498 4.113570 6.211053 19 C 3.841829 6.123480 4.507919 2.403767 4.844402 20 C 5.112394 7.537313 5.915047 3.805512 6.133229 21 C 5.826956 8.359398 6.767030 4.408354 6.524271 22 C 7.272993 9.394253 8.334622 6.276002 6.655201 23 C 5.872111 8.230190 6.905843 4.577943 5.760734 24 C 6.899352 9.037589 7.840653 5.673173 6.547949 25 C 7.179965 9.154700 7.828286 5.697157 7.209982 26 C 5.723709 8.219021 7.079889 4.915958 5.248127 27 H 2.150226 2.686271 2.638627 3.334387 0.988668 28 H 4.136511 2.170179 2.786514 4.583890 4.056771 29 H 3.991888 2.175041 2.655151 4.954502 4.879461 30 H 5.972645 7.912218 6.339939 4.803834 7.255378 31 H 8.826530 10.727899 9.866203 8.021725 7.940454 32 H 8.982077 10.804951 9.844976 7.940976 8.280408 33 H 2.698539 5.387003 3.873300 2.086443 3.883650 34 H 3.134271 5.929712 4.468024 2.070413 3.645222 35 H 6.515576 8.551783 7.033338 4.930209 7.112050 36 H 3.845815 5.723932 4.127673 2.569463 5.050276 37 H 5.104813 7.659767 6.065029 4.047532 6.194849 38 H 6.892706 9.406243 7.803047 5.481589 7.613838 39 H 5.642684 8.349231 6.802934 4.356386 6.174676 40 H 7.746983 9.562777 8.226310 6.211301 7.902592 41 H 5.567416 8.129736 7.058672 5.019639 5.047370 6 7 8 9 10 6 O 0.000000 7 O 2.486558 0.000000 8 O 8.729908 8.615571 0.000000 9 O 7.499272 6.754511 3.039644 0.000000 10 O 3.982312 4.997648 6.294353 5.279545 0.000000 11 O 2.581537 2.646390 9.094286 7.153669 3.819570 12 N 11.805311 10.609132 8.905431 6.551641 9.350524 13 N 9.481902 8.554683 4.375059 2.357726 6.926874 14 N 10.924328 9.635812 6.554568 4.372066 8.648071 15 N 10.337729 9.562614 7.739302 5.548359 7.438672 16 N 8.948533 8.407522 5.382983 3.446053 5.797394 17 C 6.104586 6.084477 3.770935 2.436496 3.028410 18 C 8.883841 8.159108 2.949063 1.426140 6.359822 19 C 6.853081 6.584539 2.457346 1.432498 4.314137 20 C 8.135773 8.072369 1.425632 2.373257 5.270673 21 C 9.163578 8.842823 2.369294 2.376604 6.159325 22 C 10.786705 9.751674 7.676439 5.372116 8.140427 23 C 9.458957 8.613534 5.295188 3.134405 6.662894 24 C 10.377212 9.290300 6.513623 4.239508 7.810196 25 C 10.383001 9.180448 5.360657 3.365962 8.131156 26 C 9.453660 8.911045 6.700496 4.697759 6.301356 27 H 3.941160 3.848738 8.126901 6.020273 2.996119 28 H 3.371094 0.973207 8.586420 6.448337 5.295164 29 H 0.972629 2.736152 8.239370 7.260749 4.113389 30 H 8.228697 8.271266 0.970111 3.488459 6.037282 31 H 12.193416 11.054986 9.717861 7.363490 9.710109 32 H 12.275745 10.929851 9.095532 6.747646 9.986148 33 H 5.922745 6.343042 3.943598 3.383249 2.515374 34 H 6.849727 6.738673 4.238387 2.656188 3.532254 35 H 9.476666 8.634516 2.927745 2.059201 7.225780 36 H 6.300543 6.063683 2.563678 2.050527 4.310357 37 H 8.130130 8.384160 2.088028 3.305916 4.957530 38 H 10.162970 9.855924 2.486778 3.285880 7.156568 39 H 9.207258 8.976876 3.305484 2.879047 5.904121 40 H 10.736823 9.450650 5.307031 3.626502 8.714533 41 H 9.288829 8.994504 7.099432 5.298125 5.945864 11 12 13 14 15 11 O 0.000000 12 N 10.034678 0.000000 13 N 8.654114 4.625813 0.000000 14 N 9.723163 3.063024 2.264296 0.000000 15 N 8.629019 2.323269 4.045536 3.716873 0.000000 16 N 7.748370 4.170463 2.463651 3.593367 2.416122 17 C 5.757528 7.346125 4.046066 6.023961 5.654402 18 C 8.443030 6.049709 1.451645 3.644601 5.207551 19 C 6.803950 7.546727 3.474592 5.630769 6.180412 20 C 8.194438 7.935695 3.664038 5.927247 6.542817 21 C 8.854264 6.727410 2.513436 4.700208 5.506989 22 C 9.154783 1.352014 3.528031 2.556153 1.346067 23 C 8.315014 3.647815 1.387326 2.301513 2.681666 24 C 9.022095 2.418725 2.207728 1.385257 2.375186 25 C 9.471239 4.274520 1.385768 1.307769 4.432244 26 C 7.942079 3.538506 3.567685 4.027460 1.340223 27 H 1.885002 8.394833 7.223841 8.274106 6.832534 28 H 2.870667 9.895164 8.075101 8.975197 9.000484 29 H 3.414802 12.050197 9.376306 10.930586 10.601240 30 H 8.851654 9.669457 5.161470 7.351798 8.427705 31 H 10.279792 1.008660 5.520111 4.068589 2.512019 32 H 10.572733 1.008210 4.732376 2.786268 3.241220 33 H 5.843345 8.252908 4.999575 7.034833 6.409754 34 H 6.136462 6.460313 3.579194 5.427631 4.642615 35 H 9.193044 6.596632 2.043300 3.850368 6.058957 36 H 6.614142 8.455695 4.342294 6.421673 7.168822 37 H 8.251659 8.453825 4.484336 6.725272 6.831732 38 H 9.935138 7.167635 3.051073 5.024215 6.116971 39 H 8.670201 6.195391 2.611873 4.639292 4.724084 40 H 10.012995 5.187810 2.147906 2.125385 5.511692 41 H 7.734454 4.378540 4.489922 5.114940 2.056410 16 17 18 19 20 16 N 0.000000 17 C 3.475593 0.000000 18 C 3.144875 3.349397 0.000000 19 C 3.867082 1.523178 2.352239 0.000000 20 C 4.137886 2.562063 2.383944 1.544738 0.000000 21 C 3.225923 3.211383 1.538001 2.385078 1.523992 22 C 2.819146 6.044321 4.891312 6.275405 6.643807 23 C 1.342461 4.062114 2.560837 4.006926 4.290400 24 C 2.443086 5.357954 3.633840 5.290123 5.619677 25 C 3.525812 5.319730 2.521333 4.661807 4.884515 26 C 1.338189 4.470614 4.446957 5.101465 5.420398 27 H 6.020206 4.490518 7.160888 5.726004 7.038456 28 H 7.996928 6.015571 7.813886 6.477389 8.007249 29 H 9.036338 5.981408 8.650272 6.553333 7.782071 30 H 6.040651 3.877909 3.719056 2.653995 1.959817 31 H 4.724419 7.928233 6.915465 8.274340 8.675978 32 H 4.780225 7.838343 6.181897 7.869550 8.250113 33 H 4.242002 1.094590 4.197376 2.168668 2.797337 34 H 2.481124 1.093522 3.219907 2.168885 2.873105 35 H 4.158997 4.253039 1.096065 3.016720 2.895824 36 H 4.913899 2.142319 3.145657 1.098043 2.189012 37 H 4.436179 2.666273 3.352096 2.211237 1.099296 38 H 4.003758 4.261741 2.199874 3.339806 2.177790 39 H 2.446352 3.105169 2.171498 2.810159 2.165687 40 H 4.514171 5.855404 2.787087 4.956257 5.117848 41 H 2.059769 4.556120 5.174291 5.441323 5.736382 21 22 23 24 25 21 C 0.000000 22 C 5.476584 0.000000 23 C 3.156034 2.384989 0.000000 24 C 4.412474 1.410967 1.397612 0.000000 25 C 3.723548 3.512669 2.207571 2.117120 0.000000 26 C 4.521055 2.304693 2.217433 2.662396 4.355651 27 H 7.492943 7.462883 6.705308 7.425511 8.110697 28 H 8.627115 9.110770 8.109401 8.672053 8.596915 29 H 8.907900 10.988999 9.486569 10.462619 10.283740 30 H 3.219878 8.423090 6.040278 7.286036 6.156606 31 H 7.497283 2.043576 4.428501 3.322803 5.262309 32 H 7.001831 2.054910 4.007183 2.633067 4.086922 33 H 3.730701 6.931384 4.984527 6.316641 6.316033 34 H 3.016390 5.136930 3.285103 4.583929 4.891399 35 H 2.188374 5.560874 3.377906 4.202425 2.565870 36 H 3.302488 7.221563 4.987462 6.202678 5.391384 37 H 2.195906 7.124902 4.871549 6.249319 5.778660 38 H 1.092290 5.992688 3.799970 4.898782 4.021279 39 H 1.092196 4.897639 2.736491 4.049794 3.917253 40 H 4.068635 4.547333 3.235892 3.174874 1.083284 41 H 5.018853 3.266552 3.206714 3.750312 5.392090 26 27 28 29 30 26 C 0.000000 27 H 6.115585 0.000000 28 H 8.455420 3.762150 0.000000 29 H 9.666466 4.565730 3.647545 0.000000 30 H 7.339689 8.050479 8.341041 7.664079 0.000000 31 H 3.844711 8.611831 10.342278 12.505525 10.466080 32 H 4.355050 9.013049 10.175573 12.479655 9.881075 33 H 5.148167 4.684176 6.431929 5.762995 3.874975 34 H 3.413598 4.612943 6.568401 6.838476 4.548757 35 H 5.423428 8.033113 8.278858 9.164903 3.713377 36 H 6.118865 5.824090 6.052099 5.877042 2.388175 37 H 5.605352 7.070766 8.410350 7.794836 2.348584 38 H 5.226721 8.582751 9.644495 9.860772 3.431732 39 H 3.650417 7.155691 8.747826 9.053321 4.065654 40 H 5.419447 8.784005 8.874892 10.557724 6.083031 41 H 1.088255 5.860061 8.616585 9.557251 7.663726 31 32 33 34 35 31 H 0.000000 32 H 1.750342 0.000000 33 H 8.781500 8.798293 0.000000 34 H 6.993561 7.025316 1.795878 0.000000 35 H 7.524411 6.573701 5.053941 4.264179 0.000000 36 H 9.198862 8.730050 2.530330 3.056659 3.542826 37 H 9.113181 8.867288 2.485263 2.940337 3.948013 38 H 7.958208 7.366572 4.677748 4.072660 2.407697 39 H 6.870718 6.603542 3.582930 2.572030 3.047312 40 H 6.192025 4.856391 6.833491 5.591006 2.380924 41 H 4.492328 5.273057 5.040552 3.479458 6.209703 36 37 38 39 40 36 H 0.000000 37 H 2.774696 0.000000 38 H 4.124194 2.714364 0.000000 39 H 3.861013 2.426838 1.784694 0.000000 40 H 5.529187 6.105732 4.207444 4.508069 0.000000 41 H 6.438355 5.722116 5.749193 4.046444 6.439988 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.518745 -0.154129 -0.852573 2 15 0 -4.897431 -0.848345 0.664479 3 8 0 -3.584549 0.072941 0.413970 4 8 0 -1.207221 0.441920 -0.178665 5 8 0 -2.258183 -1.727671 -0.823631 6 8 0 -6.152751 0.051341 0.268168 7 8 0 -4.996388 -0.868237 2.268211 8 8 0 1.340123 4.524986 0.034417 9 8 0 1.140419 1.644195 0.983413 10 8 0 -2.981631 0.478431 -2.102570 11 8 0 -4.837789 -2.148358 -0.042529 12 7 0 5.090921 -3.545377 0.362218 13 7 0 3.290991 0.690308 0.828454 14 7 0 4.627069 -0.870367 1.780414 15 7 0 3.680001 -2.731458 -1.294411 16 7 0 2.653465 -0.546085 -1.204886 17 6 0 -0.296814 1.273255 -0.948757 18 6 0 2.519783 1.917347 0.745466 19 6 0 0.318936 2.290087 0.003596 20 6 0 1.238256 3.309904 -0.704246 21 6 0 2.597136 2.625437 -0.617644 22 6 0 4.307742 -2.553007 -0.117130 23 6 0 3.290764 -0.397361 -0.032737 24 6 0 4.126474 -1.337603 0.576241 25 6 0 4.098952 0.320814 1.891951 26 6 0 2.906468 -1.739041 -1.755880 27 1 0 -3.115781 -2.219280 -0.806002 28 1 0 -4.287970 -1.398453 2.673363 29 1 0 -6.077121 0.976006 0.560197 30 1 0 0.463432 4.939535 0.060499 31 1 0 5.192847 -4.394107 -0.173191 32 1 0 5.578334 -3.432327 1.237509 33 1 0 -0.855970 1.774868 -1.744908 34 1 0 0.472046 0.623574 -1.376025 35 1 0 2.895356 2.560830 1.549352 36 1 0 -0.491407 2.803282 0.538080 37 1 0 0.927757 3.505426 -1.740496 38 1 0 3.415388 3.347394 -0.666023 39 1 0 2.710101 1.890351 -1.417507 40 1 0 4.256890 0.998780 2.721965 41 1 0 2.419178 -1.933286 -2.709356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661014 0.0901224 0.0769467 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2880.4210374687 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74352302 A.U. after 12 cycles Convg = 0.7206D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000831124 RMS 0.000208862 Step number 24 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00111 0.00310 0.00383 0.00510 0.01149 Eigenvalues --- 0.01321 0.01439 0.02096 0.02188 0.02221 Eigenvalues --- 0.02279 0.02342 0.02376 0.02398 0.02424 Eigenvalues --- 0.02773 0.02892 0.02899 0.03121 0.03398 Eigenvalues --- 0.04120 0.04260 0.04835 0.05020 0.05167 Eigenvalues --- 0.05295 0.05449 0.05494 0.05522 0.05608 Eigenvalues --- 0.05702 0.06010 0.06224 0.06439 0.06632 Eigenvalues --- 0.07021 0.07617 0.08012 0.09332 0.11604 Eigenvalues --- 0.11870 0.13672 0.14033 0.14788 0.14907 Eigenvalues --- 0.15148 0.15790 0.15955 0.15996 0.15999 Eigenvalues --- 0.16004 0.16021 0.16063 0.16187 0.16261 Eigenvalues --- 0.16668 0.17309 0.17512 0.19331 0.20376 Eigenvalues --- 0.21223 0.21916 0.22269 0.22629 0.23321 Eigenvalues --- 0.23674 0.23985 0.24891 0.24937 0.25014 Eigenvalues --- 0.25244 0.25443 0.25971 0.27549 0.27980 Eigenvalues --- 0.29101 0.32482 0.33900 0.34059 0.34269 Eigenvalues --- 0.34274 0.34357 0.34553 0.34605 0.38343 Eigenvalues --- 0.38985 0.39747 0.41465 0.42847 0.43458 Eigenvalues --- 0.44059 0.44568 0.46674 0.50188 0.50757 Eigenvalues --- 0.51103 0.51213 0.52018 0.53214 0.53514 Eigenvalues --- 0.55555 0.56377 0.56820 0.60559 0.61101 Eigenvalues --- 0.62365 0.65089 0.77198 0.77347 0.79574 Eigenvalues --- 0.91256 0.93049 0.93727 0.98156 0.99823 Eigenvalues --- 1.00628 1.028401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.497 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26488 -0.19595 0.32553 -0.07655 -0.53042 DIIS coeff's: 0.39460 -0.02340 -0.15870 Cosine: 0.644 > 0.500 Length: 1.704 GDIIS step was calculated using 8 of the last 24 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.09692558 RMS(Int)= 0.00246583 Iteration 2 RMS(Cart)= 0.00564833 RMS(Int)= 0.00003488 Iteration 3 RMS(Cart)= 0.00002295 RMS(Int)= 0.00003282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15739 0.00027 0.00442 0.00183 0.00625 3.16364 R2 3.00551 0.00001 -0.00080 -0.00021 -0.00101 3.00450 R3 3.01455 -0.00005 -0.00371 -0.00150 -0.00521 3.00934 R4 2.78816 -0.00025 0.00051 0.00010 0.00061 2.78876 R5 3.06764 -0.00037 -0.00017 -0.00063 -0.00080 3.06684 R6 3.01311 -0.00049 0.00062 -0.00048 0.00014 3.01325 R7 3.03661 -0.00003 -0.00145 -0.00075 -0.00219 3.03442 R8 2.79874 0.00027 0.00050 0.00069 0.00119 2.79994 R9 2.74694 -0.00022 0.00002 -0.00022 -0.00020 2.74673 R10 1.86831 0.00002 0.00151 0.00086 0.00237 1.87069 R11 1.83800 -0.00064 0.00041 -0.00042 -0.00001 1.83799 R12 1.83910 -0.00056 0.00032 -0.00020 0.00012 1.83921 R13 2.69405 -0.00051 0.00073 -0.00139 -0.00066 2.69339 R14 1.83324 0.00003 -0.00001 0.00002 0.00002 1.83326 R15 2.69501 -0.00010 0.00076 -0.00124 -0.00050 2.69451 R16 2.70703 0.00037 -0.00012 0.00045 0.00032 2.70735 R17 2.55494 -0.00029 0.00003 -0.00027 -0.00025 2.55469 R18 1.90609 -0.00037 0.00015 -0.00030 -0.00015 1.90594 R19 1.90524 -0.00037 0.00013 -0.00029 -0.00016 1.90508 R20 2.74321 0.00076 -0.00116 0.00182 0.00065 2.74387 R21 2.62167 -0.00015 0.00049 -0.00029 0.00020 2.62186 R22 2.61872 -0.00017 0.00021 -0.00010 0.00010 2.61882 R23 2.61776 -0.00033 0.00028 -0.00017 0.00012 2.61788 R24 2.47133 0.00011 -0.00012 -0.00006 -0.00018 2.47115 R25 2.54370 0.00002 -0.00012 0.00024 0.00011 2.54381 R26 2.53265 -0.00008 -0.00018 -0.00013 -0.00031 2.53234 R27 2.53688 0.00011 -0.00017 0.00033 0.00016 2.53704 R28 2.52881 0.00004 0.00015 0.00008 0.00023 2.52904 R29 2.87839 0.00009 -0.00069 0.00064 -0.00005 2.87834 R30 2.06848 -0.00007 -0.00015 -0.00028 -0.00043 2.06805 R31 2.06646 -0.00012 -0.00014 0.00009 -0.00005 2.06640 R32 2.90640 -0.00002 -0.00010 -0.00021 -0.00031 2.90609 R33 2.07126 -0.00004 0.00007 -0.00007 0.00000 2.07126 R34 2.91913 0.00024 0.00029 0.00040 0.00071 2.91984 R35 2.07500 -0.00005 0.00010 -0.00003 0.00007 2.07507 R36 2.87993 0.00034 -0.00016 0.00085 0.00070 2.88063 R37 2.07737 -0.00002 -0.00001 -0.00002 -0.00003 2.07734 R38 2.06413 -0.00002 0.00003 -0.00007 -0.00004 2.06408 R39 2.06395 -0.00000 -0.00007 -0.00000 -0.00008 2.06387 R40 2.66634 0.00004 0.00007 -0.00017 -0.00010 2.66624 R41 2.64110 0.00011 -0.00013 0.00014 0.00001 2.64111 R42 2.04711 -0.00019 0.00013 -0.00018 -0.00005 2.04706 R43 2.05650 -0.00023 0.00017 -0.00020 -0.00003 2.05647 A1 1.72530 -0.00011 -0.00080 -0.00070 -0.00150 1.72380 A2 1.79722 -0.00025 0.00072 -0.00493 -0.00421 1.79302 A3 1.96473 0.00023 -0.00142 0.00046 -0.00096 1.96377 A4 1.80009 0.00059 -0.00096 0.00458 0.00359 1.80369 A5 2.04544 -0.00003 -0.00119 0.00049 -0.00075 2.04469 A6 2.08233 -0.00041 0.00326 -0.00044 0.00281 2.08514 A7 1.85266 -0.00003 0.00802 0.00330 0.01132 1.86398 A8 1.78324 0.00061 -0.00253 0.00166 -0.00080 1.78243 A9 1.97352 -0.00029 -0.00135 -0.00471 -0.00608 1.96744 A10 1.77886 -0.00032 -0.00469 -0.00114 -0.00582 1.77304 A11 1.99143 0.00054 -0.00386 0.00248 -0.00135 1.99008 A12 2.05788 -0.00047 0.00486 -0.00094 0.00387 2.06174 A13 2.16007 -0.00017 -0.00060 -0.00499 -0.00559 2.15448 A14 2.10171 0.00020 0.00302 0.00200 0.00503 2.10674 A15 1.92743 -0.00022 -0.00149 0.00029 -0.00120 1.92623 A16 1.98295 0.00004 -0.00021 0.00050 0.00030 1.98325 A17 1.95778 0.00011 0.00235 0.00128 0.00363 1.96142 A18 1.88974 0.00015 0.00001 0.00029 0.00031 1.89005 A19 1.93282 0.00023 0.00027 0.00053 0.00052 1.93335 A20 2.08054 0.00002 -0.00008 0.00001 -0.00013 2.08041 A21 2.10081 -0.00002 0.00007 -0.00002 -0.00000 2.10080 A22 2.10172 0.00000 0.00009 0.00003 0.00007 2.10179 A23 2.24865 0.00062 -0.00067 0.00134 0.00070 2.24935 A24 2.18830 -0.00053 0.00041 -0.00137 -0.00092 2.18738 A25 1.84154 -0.00009 -0.00018 0.00003 -0.00014 1.84140 A26 1.80846 0.00000 0.00013 -0.00017 -0.00003 1.80843 A27 2.06252 0.00002 -0.00017 0.00024 0.00007 2.06259 A28 1.94821 0.00017 -0.00018 0.00020 0.00002 1.94823 A29 1.87941 0.00020 0.00058 0.00082 0.00140 1.88081 A30 1.90443 -0.00004 0.00022 0.00024 0.00045 1.90488 A31 1.88344 -0.00008 -0.00077 -0.00040 -0.00118 1.88226 A32 1.93409 -0.00011 0.00121 -0.00098 0.00023 1.93431 A33 1.93551 -0.00004 -0.00096 0.00050 -0.00047 1.93504 A34 1.92542 0.00007 -0.00028 -0.00014 -0.00042 1.92500 A35 1.92027 0.00038 -0.00072 0.00256 0.00189 1.92217 A36 1.85949 0.00003 -0.00020 0.00119 0.00086 1.86035 A37 1.89810 -0.00018 0.00020 -0.00118 -0.00095 1.89715 A38 1.99666 -0.00022 -0.00013 -0.00168 -0.00177 1.99489 A39 1.84656 -0.00010 0.00113 -0.00184 -0.00073 1.84582 A40 1.94175 0.00009 -0.00027 0.00098 0.00073 1.94248 A41 1.93744 0.00037 -0.00207 0.00342 0.00137 1.93881 A42 1.84399 -0.00028 0.00117 -0.00060 0.00050 1.84449 A43 1.87654 -0.00003 0.00136 -0.00258 -0.00120 1.87534 A44 1.97665 -0.00006 0.00036 -0.00098 -0.00055 1.97610 A45 1.89443 -0.00019 0.00033 -0.00032 0.00000 1.89443 A46 1.93231 0.00020 -0.00113 0.00099 -0.00014 1.93217 A47 1.94743 0.00001 -0.00027 0.00056 0.00030 1.94772 A48 1.86465 -0.00020 0.00015 0.00005 0.00021 1.86486 A49 1.93585 0.00003 -0.00010 0.00049 0.00038 1.93624 A50 1.78043 0.00012 0.00069 0.00013 0.00074 1.78118 A51 1.96197 -0.00009 -0.00010 -0.00092 -0.00100 1.96097 A52 1.96633 0.00013 -0.00029 -0.00030 -0.00056 1.96577 A53 1.78472 -0.00002 0.00045 0.00110 0.00143 1.78614 A54 1.96193 0.00003 0.00010 -0.00047 -0.00031 1.96162 A55 1.92240 -0.00006 -0.00054 0.00008 -0.00044 1.92196 A56 1.94828 -0.00003 -0.00017 -0.00041 -0.00053 1.94776 A57 1.93145 0.00009 -0.00003 -0.00027 -0.00028 1.93117 A58 1.91233 -0.00002 0.00018 0.00001 0.00017 1.91250 A59 2.07479 -0.00001 -0.00016 0.00016 -0.00001 2.07478 A60 2.13229 0.00000 0.00015 -0.00007 0.00008 2.13237 A61 2.07611 0.00000 0.00001 -0.00009 -0.00008 2.07603 A62 2.25098 0.00015 -0.00015 0.00030 0.00015 2.25113 A63 1.83057 0.00009 0.00011 -0.00009 0.00001 1.83057 A64 2.20159 -0.00023 0.00003 -0.00021 -0.00017 2.20141 A65 2.30675 -0.00003 0.00007 -0.00022 -0.00016 2.30658 A66 1.94759 -0.00006 -0.00011 0.00011 0.00000 1.94759 A67 2.02885 0.00009 0.00005 0.00011 0.00016 2.02901 A68 1.99639 0.00006 0.00004 0.00011 0.00014 1.99653 A69 2.10151 0.00000 -0.00024 0.00010 -0.00014 2.10137 A70 2.18526 -0.00006 0.00020 -0.00021 -0.00001 2.18525 A71 2.24910 -0.00005 0.00026 -0.00026 -0.00000 2.24910 A72 2.01302 0.00003 -0.00031 0.00032 0.00002 2.01303 A73 2.02107 0.00001 0.00004 -0.00006 -0.00002 2.02106 D1 -2.66182 0.00012 -0.04892 -0.02647 -0.07539 -2.73721 D2 -0.81562 0.00066 -0.05001 -0.02298 -0.07299 -0.88861 D3 1.44937 0.00011 -0.04629 -0.02684 -0.07314 1.37623 D4 -2.43031 -0.00023 0.04627 0.01713 0.06339 -2.36691 D5 2.00904 -0.00007 0.04597 0.02147 0.06744 2.07648 D6 -0.31645 -0.00003 0.04335 0.01745 0.06081 -0.25565 D7 0.88592 -0.00025 -0.01910 -0.01327 -0.03236 0.85356 D8 2.67437 -0.00027 -0.02000 -0.01413 -0.03416 2.64021 D9 -1.30486 -0.00007 -0.02004 -0.00938 -0.02940 -1.33426 D10 -1.87069 0.00036 0.09077 0.04161 0.13239 -1.73829 D11 2.55535 0.00050 0.09428 0.04122 0.13550 2.69085 D12 0.32554 0.00083 0.09087 0.04406 0.13491 0.46045 D13 -0.70986 -0.00027 0.00851 0.00097 0.00957 -0.70029 D14 1.15045 0.00027 0.00677 0.00336 0.00999 1.16044 D15 -2.89513 -0.00023 0.00685 0.00287 0.00977 -2.88536 D16 -1.23903 0.00005 0.07112 0.03583 0.10696 -1.13207 D17 3.13032 0.00000 0.06484 0.03215 0.09691 -3.05596 D18 0.93577 -0.00014 0.07037 0.03045 0.10088 1.03665 D19 2.57834 -0.00023 -0.02068 -0.02383 -0.04451 2.53382 D20 0.47789 -0.00019 -0.02261 -0.02327 -0.04588 0.43201 D21 -1.61450 -0.00021 -0.02194 -0.02300 -0.04494 -1.65944 D22 -1.12171 0.00008 -0.00394 0.00600 0.00202 -1.11969 D23 -3.05381 0.00005 -0.00469 0.00555 0.00090 -3.05292 D24 1.08027 0.00000 -0.00437 0.00559 0.00122 1.08148 D25 -2.32812 0.00001 -0.00543 0.00889 0.00345 -2.32467 D26 -0.15458 -0.00001 -0.00619 0.00917 0.00299 -0.15160 D27 1.94003 0.00002 -0.00651 0.01036 0.00382 1.94385 D28 1.90646 0.00004 0.00737 -0.00640 0.00095 1.90741 D29 -0.24287 0.00008 0.00738 -0.00683 0.00051 -0.24237 D30 -2.30706 0.00000 0.00743 -0.00641 0.00100 -2.30606 D31 0.00642 -0.00003 0.00245 -0.00055 0.00190 0.00831 D32 -3.13582 -0.00004 0.00220 -0.00035 0.00185 -3.13396 D33 3.13167 0.00006 -0.00309 0.00087 -0.00222 3.12945 D34 -0.01057 0.00005 -0.00334 0.00108 -0.00226 -0.01283 D35 1.20543 0.00027 -0.00153 0.00762 0.00604 1.21147 D36 -0.88672 0.00010 -0.00065 0.00535 0.00475 -0.88197 D37 -3.03039 0.00020 -0.00102 0.00650 0.00547 -3.02492 D38 -1.81680 0.00019 0.00296 0.00762 0.01053 -1.80627 D39 2.37424 0.00002 0.00384 0.00535 0.00924 2.38348 D40 0.23057 0.00011 0.00346 0.00650 0.00996 0.24053 D41 0.09408 0.00006 0.00418 0.00095 0.00515 0.09923 D42 -3.05801 -0.00002 0.00269 0.00042 0.00315 -3.05486 D43 3.13474 0.00010 0.00045 0.00085 0.00129 3.13603 D44 -0.01735 0.00001 -0.00103 0.00032 -0.00071 -0.01805 D45 3.06713 0.00003 -0.00391 0.00102 -0.00285 3.06427 D46 -0.08199 0.00008 -0.00386 -0.00055 -0.00439 -0.08638 D47 0.02195 -0.00009 -0.00021 0.00092 0.00071 0.02266 D48 -3.12717 -0.00004 -0.00016 -0.00066 -0.00083 -3.12800 D49 -3.13851 -0.00010 -0.00159 -0.00038 -0.00198 -3.14049 D50 0.00379 -0.00011 -0.00202 0.00189 -0.00013 0.00366 D51 -0.01592 0.00012 0.00135 -0.00171 -0.00037 -0.01628 D52 3.13362 0.00007 0.00130 -0.00005 0.00126 3.13487 D53 3.14079 -0.00002 -0.00098 -0.00054 -0.00151 3.13928 D54 -0.00019 -0.00000 -0.00073 -0.00074 -0.00147 -0.00166 D55 0.00305 -0.00000 -0.00060 0.00190 0.00130 0.00436 D56 -3.13874 -0.00002 0.00076 -0.00109 -0.00033 -3.13907 D57 3.13180 -0.00008 -0.00304 0.00023 -0.00280 3.12899 D58 0.00276 0.00002 -0.00127 0.00087 -0.00041 0.00235 D59 -0.00417 -0.00001 0.00155 -0.00188 -0.00033 -0.00450 D60 3.13762 0.00002 0.00018 0.00112 0.00131 3.13893 D61 1.14182 0.00008 0.00698 -0.00927 -0.00225 1.13957 D62 -3.07039 -0.00006 0.00730 -0.00829 -0.00103 -3.07142 D63 -0.91701 0.00001 0.00635 -0.00792 -0.00158 -0.91860 D64 -3.05972 0.00009 0.00830 -0.00904 -0.00070 -3.06043 D65 -0.98875 -0.00005 0.00862 -0.00807 0.00052 -0.98823 D66 1.16463 0.00002 0.00767 -0.00770 -0.00004 1.16459 D67 -0.91518 0.00007 0.00812 -0.00956 -0.00140 -0.91658 D68 1.15580 -0.00006 0.00844 -0.00859 -0.00018 1.15562 D69 -2.97401 0.00001 0.00749 -0.00822 -0.00074 -2.97475 D70 0.48816 -0.00008 0.00249 -0.00769 -0.00522 0.48294 D71 2.57976 -0.00011 0.00263 -0.00774 -0.00514 2.57462 D72 -1.56554 -0.00015 0.00255 -0.00800 -0.00545 -1.57099 D73 2.61395 0.00028 0.00134 -0.00466 -0.00332 2.61063 D74 -1.57763 0.00025 0.00148 -0.00471 -0.00324 -1.58087 D75 0.56026 0.00021 0.00140 -0.00496 -0.00356 0.55670 D76 -1.57802 0.00006 0.00253 -0.00753 -0.00499 -1.58301 D77 0.51359 0.00003 0.00266 -0.00758 -0.00491 0.50868 D78 2.65148 -0.00001 0.00259 -0.00783 -0.00523 2.64625 D79 -1.44729 0.00002 -0.00582 0.00105 -0.00476 -1.45205 D80 0.53786 -0.00015 -0.00540 0.00141 -0.00401 0.53385 D81 2.64833 0.00003 -0.00539 0.00067 -0.00472 2.64361 D82 2.71166 -0.00022 -0.00425 -0.00221 -0.00646 2.70520 D83 -1.58638 -0.00039 -0.00383 -0.00186 -0.00571 -1.59209 D84 0.52410 -0.00021 -0.00383 -0.00259 -0.00643 0.51767 D85 0.57927 -0.00007 -0.00412 -0.00184 -0.00596 0.57331 D86 2.56442 -0.00024 -0.00370 -0.00148 -0.00521 2.55920 D87 -1.60829 -0.00006 -0.00370 -0.00222 -0.00593 -1.61422 D88 1.43707 0.00004 0.00183 0.00438 0.00621 1.44328 D89 -0.66405 0.00003 0.00151 0.00448 0.00599 -0.65806 D90 -2.79889 0.00001 0.00142 0.00494 0.00634 -2.79256 D91 -0.60862 0.00006 0.00176 0.00368 0.00546 -0.60316 D92 -2.70974 0.00005 0.00144 0.00378 0.00525 -2.70450 D93 1.43860 0.00002 0.00135 0.00424 0.00559 1.44419 D94 -2.71607 0.00003 0.00163 0.00484 0.00648 -2.70959 D95 1.46600 0.00002 0.00131 0.00494 0.00627 1.47226 D96 -0.66885 -0.00001 0.00122 0.00540 0.00661 -0.66224 D97 0.00049 0.00002 0.00072 0.00208 0.00280 0.00328 D98 3.14135 0.00003 0.00116 -0.00029 0.00087 -3.14096 D99 3.14144 0.00001 0.00047 0.00228 0.00275 -3.13899 D100 -0.00088 0.00002 0.00091 -0.00008 0.00083 -0.00005 D101 0.00899 0.00006 0.00193 -0.00139 0.00054 0.00953 D102 -3.13203 0.00005 0.00158 0.00049 0.00208 -3.12995 D103 3.14048 -0.00002 0.00050 -0.00189 -0.00138 3.13909 D104 -0.00054 -0.00003 0.00016 -0.00001 0.00015 -0.00039 Item Value Threshold Converged? Maximum Force 0.000831 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.579056 0.010000 NO RMS Displacement 0.096979 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903637 0.000000 3 O 1.674125 1.622902 0.000000 4 O 1.589912 4.014515 2.478278 0.000000 5 O 1.592473 3.180804 2.552216 2.496490 0.000000 6 O 3.745766 1.594542 2.583044 4.950640 4.381260 7 O 4.083487 1.605744 2.511382 4.768561 4.317916 8 O 6.109684 8.162127 6.570559 4.817726 7.281909 9 O 4.470560 6.536934 4.978971 2.883819 5.147999 10 O 1.475749 3.577439 2.621580 2.616705 2.650684 11 O 3.181192 1.481662 2.585933 4.476771 2.754862 12 N 8.466012 10.523105 9.464982 7.475943 7.776913 13 N 6.125845 8.388167 6.915053 4.617939 6.347185 14 N 7.669901 9.686277 8.393057 6.288120 7.485282 15 N 6.793360 9.172822 8.054188 5.947206 6.188256 16 N 5.255395 7.896968 6.525652 4.133442 5.197955 17 C 2.645878 5.303179 3.734818 1.453507 3.623107 18 C 5.683325 7.922008 6.357313 4.114873 6.262941 19 C 3.831656 6.078567 4.456775 2.404891 4.864915 20 C 5.104460 7.476888 5.858557 3.806364 6.167692 21 C 5.836305 8.345400 6.735062 4.412129 6.587903 22 C 7.322785 9.552751 8.397037 6.281914 6.776504 23 C 5.909628 8.327568 6.936152 4.584851 5.863562 24 C 6.935065 9.157875 7.877394 5.674857 6.647400 25 C 7.191536 9.215087 7.822831 5.691873 7.270165 26 C 5.793747 8.373206 7.157649 4.936084 5.403225 27 H 2.147812 2.693392 2.617804 3.328717 0.989924 28 H 4.174594 2.171588 2.735677 4.637051 4.195837 29 H 3.914135 2.175296 2.666461 4.913733 4.835719 30 H 5.941837 7.786186 6.244999 4.802483 7.253513 31 H 8.881277 10.921691 9.945817 8.026847 8.065550 32 H 9.020342 10.966100 9.898317 7.939282 8.379735 33 H 2.693942 5.338178 3.840384 2.086504 3.909134 34 H 3.156998 5.958850 4.473537 2.069438 3.718588 35 H 6.514759 8.540382 6.992135 4.931140 7.151587 36 H 3.820308 5.638679 4.050331 2.571669 5.041409 37 H 5.095949 7.588380 6.009308 4.045921 6.229857 38 H 6.899921 9.380962 7.763338 5.484681 7.678316 39 H 5.667388 8.365033 6.794022 4.364568 6.261806 40 H 7.747686 9.597902 8.202413 6.202779 7.944870 41 H 5.651811 8.296731 7.153224 5.047280 5.223210 6 7 8 9 10 6 O 0.000000 7 O 2.479840 0.000000 8 O 8.566347 8.519437 0.000000 9 O 7.454889 6.808929 3.043397 0.000000 10 O 3.843129 4.967526 6.270217 5.274114 0.000000 11 O 2.580992 2.648984 9.047574 7.159900 3.834820 12 N 11.907878 10.932408 8.908639 6.554217 9.375143 13 N 9.476007 8.699993 4.380357 2.359356 6.932434 14 N 10.970853 9.855732 6.561774 4.370138 8.654552 15 N 10.418563 9.867463 7.738623 5.556555 7.476825 16 N 8.964961 8.616314 5.381117 3.456723 5.828448 17 C 6.014123 6.111832 3.769382 2.437753 3.023963 18 C 8.831746 8.225969 2.954932 1.425873 6.357232 19 C 6.750658 6.569147 2.457626 1.432666 4.301594 20 C 7.994836 8.029945 1.425282 2.374142 5.256309 21 C 9.065801 8.871863 2.369506 2.377019 6.158280 22 C 10.867218 10.047282 7.678636 5.376626 8.166857 23 C 9.479727 8.816153 5.297257 3.139789 6.680400 24 C 10.429454 9.535646 6.517597 4.241748 7.826518 25 C 10.397642 9.344077 5.369129 3.362586 8.131622 26 C 9.504593 9.175626 6.698146 4.708426 6.342757 27 H 3.899982 3.911872 8.121238 6.033597 3.007431 28 H 3.365355 0.973269 8.453812 6.468894 5.282591 29 H 0.972621 2.733520 8.036407 7.200613 3.940629 30 H 8.037989 8.124970 0.970121 3.491612 6.004921 31 H 12.311860 11.404296 9.719831 7.367447 9.740840 32 H 12.377955 11.244024 9.100415 6.748191 10.004829 33 H 5.779713 6.314151 3.939636 3.384129 2.504183 34 H 6.787585 6.827010 4.237496 2.657881 3.538860 35 H 9.420353 8.676363 2.938854 2.058289 7.219535 36 H 6.179172 5.984152 2.562351 2.049821 4.290291 37 H 7.959524 8.322439 2.087982 3.305276 4.940946 38 H 10.050215 9.867308 2.484641 3.284826 7.153839 39 H 9.125427 9.045863 3.304509 2.881834 5.914691 40 H 10.739277 9.578632 5.317988 3.620215 8.708054 41 H 9.339859 9.262973 7.094747 5.310998 5.999715 11 12 13 14 15 11 O 0.000000 12 N 10.215539 0.000000 13 N 8.722398 4.625792 0.000000 14 N 9.817718 3.062863 2.264366 0.000000 15 N 8.835347 2.323203 4.045688 3.716860 0.000000 16 N 7.896172 4.170354 2.463908 3.593459 2.416083 17 C 5.778547 7.347314 4.047688 6.021671 5.662526 18 C 8.469401 6.050100 1.451991 3.644561 5.208655 19 C 6.789121 7.546994 3.475033 5.628573 6.184984 20 C 8.183344 7.933499 3.663933 5.927460 6.538984 21 C 8.885087 6.726093 2.512147 4.700948 5.502990 22 C 9.328908 1.351884 3.528134 2.556072 1.346126 23 C 8.432112 3.647775 1.387431 2.301570 2.681751 24 C 9.152008 2.418622 2.207821 1.385322 2.375139 25 C 9.532095 4.274278 1.385822 1.307674 4.432206 26 C 8.136638 3.538302 3.567994 4.027508 1.340059 27 H 1.901712 8.535985 7.291491 8.350896 7.012110 28 H 2.911166 10.265683 8.215622 9.202543 9.360141 29 H 3.413832 12.127322 9.347313 10.960826 10.645673 30 H 8.776390 9.671850 5.166152 7.357738 8.427153 31 H 10.486662 1.008578 5.519960 4.068328 2.511770 32 H 10.733128 1.008123 4.732308 2.786098 3.241081 33 H 5.847997 8.253103 5.000688 7.032707 6.415443 34 H 6.204250 6.460825 3.581000 5.425930 4.648989 35 H 9.197684 6.596112 2.043047 3.849919 6.058808 36 H 6.555826 8.457103 4.342684 6.419003 7.176001 37 H 8.242845 8.445469 4.480729 6.721778 6.820095 38 H 9.960282 7.168414 3.050876 5.028251 6.112552 39 H 8.736888 6.191434 2.608396 4.637494 4.717110 40 H 10.043680 5.187541 2.147845 2.125269 5.511635 41 H 7.955852 4.378329 4.490228 5.114975 2.056263 16 17 18 19 20 16 N 0.000000 17 C 3.487598 0.000000 18 C 3.146371 3.351207 0.000000 19 C 3.873710 1.523153 2.352583 0.000000 20 C 4.133719 2.561891 2.385473 1.545115 0.000000 21 C 3.220394 3.215885 1.537834 2.386377 1.524364 22 C 2.819169 6.047757 4.892021 6.277126 6.641305 23 C 1.342545 4.066622 2.561674 4.009239 4.288153 24 C 2.443057 5.359123 3.634300 5.290312 5.618166 25 C 3.525950 5.317170 2.521089 4.659272 4.885735 26 C 1.338310 4.482755 4.448483 5.108221 5.416001 27 H 6.164036 4.519078 7.199709 5.729171 7.058186 28 H 8.236492 6.036088 7.858664 6.431684 7.944136 29 H 9.015146 5.858883 8.573369 6.423090 7.598979 30 H 6.039410 3.874059 3.724125 2.653581 1.959720 31 H 4.724135 7.930934 6.915864 8.275591 8.673079 32 H 4.780087 7.837470 6.182028 7.868459 8.248713 33 H 4.250343 1.094365 4.199043 2.168640 2.796838 34 H 2.492733 1.093494 3.222397 2.168507 2.872277 35 H 4.159260 4.255040 1.096065 3.018095 2.900457 36 H 4.922650 2.142326 3.144919 1.098080 2.189272 37 H 4.424400 2.663218 3.351866 2.210848 1.099282 38 H 3.996933 4.265876 2.199488 3.339715 2.177729 39 H 2.436945 3.114305 2.170998 2.814296 2.165782 40 H 4.514296 5.851072 2.786342 4.952348 5.120441 41 H 2.059852 4.572720 5.176003 5.450407 5.731058 21 22 23 24 25 21 C 0.000000 22 C 5.474445 0.000000 23 C 3.153163 2.385069 0.000000 24 C 4.411302 1.410915 1.397617 0.000000 25 C 3.724797 3.512544 2.207582 2.117076 0.000000 26 C 4.515953 2.304654 2.217615 2.662350 4.355760 27 H 7.547561 7.607548 6.813962 7.535627 8.165033 28 H 8.645550 9.449907 8.330379 8.941879 8.751195 29 H 8.769595 11.040911 9.478576 10.490744 10.283003 30 H 3.220213 8.424805 6.042099 7.289241 6.163738 31 H 7.495071 2.043316 4.428321 3.322562 5.261962 32 H 7.001404 2.054718 4.007107 2.632970 4.086657 33 H 3.735261 6.933402 4.987414 6.317000 6.313956 34 H 3.021817 5.139395 3.289075 4.584764 4.889775 35 H 2.188749 5.560561 3.377808 4.202126 2.565547 36 H 3.302292 7.224801 4.990831 6.203569 5.387882 37 H 2.195829 7.115952 4.863745 6.242563 5.777194 38 H 1.092267 5.991766 3.797745 4.899568 4.025681 39 H 1.092155 4.892722 2.730703 4.045926 3.916109 40 H 4.070937 4.547180 3.235863 3.174816 1.083256 41 H 5.012562 3.266512 3.206868 3.750252 5.392209 26 27 28 29 30 26 C 0.000000 27 H 6.296988 0.000000 28 H 8.768853 3.871724 0.000000 29 H 9.676970 4.520134 3.624261 0.000000 30 H 7.337902 8.022045 8.152594 7.433227 0.000000 31 H 3.844304 8.772318 10.748891 12.595397 10.467483 32 H 4.354809 9.133844 10.528088 12.561479 9.884893 33 H 5.156985 4.705432 6.402697 5.576473 3.868196 34 H 3.424225 4.686430 6.668204 6.740288 4.545468 35 H 5.423644 8.054636 8.284562 9.088684 3.723823 36 H 6.128517 5.790079 5.921692 5.734500 2.386825 37 H 5.592578 7.095919 8.339720 7.572318 2.349252 38 H 5.220138 8.637714 9.643832 9.703985 3.430172 39 H 3.642050 7.241801 8.822248 8.926160 4.065130 40 H 5.419549 8.813927 8.977282 10.550055 6.092428 41 H 1.088239 6.071219 8.942068 9.561375 7.660077 31 32 33 34 35 31 H 0.000000 32 H 1.750229 0.000000 33 H 8.782849 8.796898 0.000000 34 H 6.995124 7.024292 1.795409 0.000000 35 H 7.523754 6.573063 5.056297 4.266729 0.000000 36 H 9.201828 8.729445 2.530380 3.056461 3.542696 37 H 9.103454 8.860498 2.482795 2.934663 3.952061 38 H 7.957435 7.369029 4.682215 4.078887 2.406902 39 H 6.865809 6.600481 3.592191 2.582237 3.046443 40 H 6.191658 4.856103 6.830164 5.588260 2.380476 41 H 4.491911 5.272794 5.053357 3.494010 6.210016 36 37 38 39 40 36 H 0.000000 37 H 2.776454 0.000000 38 H 4.121540 2.716224 0.000000 39 H 3.864322 2.424632 1.784749 0.000000 40 H 5.523309 6.106956 4.213464 4.508060 0.000000 41 H 6.451255 5.707315 5.740111 4.037032 6.440111 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.514569 -0.276204 -0.829174 2 15 0 -4.946406 -0.808287 0.665538 3 8 0 -3.570735 0.021345 0.435212 4 8 0 -1.191365 0.327319 -0.186750 5 8 0 -2.285666 -1.849172 -0.732508 6 8 0 -6.128875 0.089535 0.083948 7 8 0 -5.172490 -0.653953 2.247777 8 8 0 1.214538 4.498739 -0.040553 9 8 0 1.112809 1.626836 0.961489 10 8 0 -2.975281 0.313607 -2.101064 11 8 0 -4.892052 -2.175768 0.097765 12 7 0 5.240539 -3.435098 0.417033 13 7 0 3.295693 0.742315 0.822927 14 7 0 4.672632 -0.763968 1.803999 15 7 0 3.823052 -2.683666 -1.263251 16 7 0 2.721041 -0.534344 -1.204574 17 6 0 -0.308224 1.177599 -0.967628 18 6 0 2.482905 1.941311 0.722619 19 6 0 0.272856 2.228702 -0.030865 20 6 0 1.159497 3.266566 -0.754802 21 6 0 2.541891 2.632825 -0.649701 22 6 0 4.430389 -2.473934 -0.080369 23 6 0 3.339846 -0.353458 -0.026954 24 6 0 4.200116 -1.259345 0.599654 25 6 0 4.104241 0.409941 1.898232 26 6 0 3.020935 -1.722799 -1.741894 27 1 0 -3.153524 -2.319733 -0.659403 28 1 0 -4.473658 -1.089931 2.766247 29 1 0 -6.031140 1.037290 0.279391 30 1 0 0.323380 4.881796 -0.025115 31 1 0 5.378452 -4.283748 -0.110228 32 1 0 5.714867 -3.297323 1.295864 33 1 0 -0.881862 1.647921 -1.772221 34 1 0 0.482278 0.547087 -1.383912 35 1 0 2.834711 2.606910 1.519218 36 1 0 -0.554516 2.723955 0.494454 37 1 0 0.847017 3.429684 -1.796036 38 1 0 3.333484 3.383500 -0.703689 39 1 0 2.686490 1.891128 -1.438230 40 1 0 4.231979 1.101310 2.722329 41 1 0 2.552200 -1.941519 -2.699345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723909 0.0883465 0.0760570 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2876.9196878633 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74352093 A.U. after 12 cycles Convg = 0.6792D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003868073 RMS 0.000400439 Step number 25 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.00D-02 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00252 0.00285 0.00379 0.00486 0.01183 Eigenvalues --- 0.01308 0.01447 0.02026 0.02148 0.02196 Eigenvalues --- 0.02226 0.02339 0.02357 0.02394 0.02420 Eigenvalues --- 0.02795 0.02891 0.02901 0.03120 0.03375 Eigenvalues --- 0.04139 0.04264 0.04852 0.05035 0.05163 Eigenvalues --- 0.05294 0.05446 0.05483 0.05522 0.05592 Eigenvalues --- 0.05707 0.06017 0.06249 0.06374 0.06645 Eigenvalues --- 0.07005 0.07609 0.08019 0.09341 0.11610 Eigenvalues --- 0.11868 0.13450 0.14021 0.14606 0.14881 Eigenvalues --- 0.15106 0.15561 0.15805 0.15955 0.15999 Eigenvalues --- 0.16000 0.16006 0.16110 0.16177 0.16268 Eigenvalues --- 0.16895 0.17198 0.17443 0.19259 0.20155 Eigenvalues --- 0.21197 0.22224 0.22482 0.22653 0.23355 Eigenvalues --- 0.23644 0.23978 0.24678 0.24943 0.25014 Eigenvalues --- 0.25143 0.25480 0.25808 0.27527 0.27957 Eigenvalues --- 0.29014 0.32564 0.33900 0.34052 0.34266 Eigenvalues --- 0.34273 0.34369 0.34554 0.34587 0.38152 Eigenvalues --- 0.38994 0.39746 0.41402 0.42161 0.43293 Eigenvalues --- 0.44034 0.44381 0.45427 0.50076 0.50512 Eigenvalues --- 0.50873 0.51103 0.51815 0.52523 0.53231 Eigenvalues --- 0.53523 0.56368 0.56468 0.60234 0.61101 Eigenvalues --- 0.62195 0.65000 0.77179 0.77363 0.79305 Eigenvalues --- 0.90712 0.93077 0.93796 0.98059 0.99450 Eigenvalues --- 0.99830 1.020781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.96787 -0.47561 0.11443 -0.01235 0.10924 DIIS coeff's: -0.06620 -0.10169 0.00583 0.33013 -0.10783 DIIS coeff's: -0.02521 0.05625 0.10578 0.00050 -0.01684 DIIS coeff's: 0.02466 0.13303 -0.07261 -0.02287 0.06149 DIIS coeff's: 0.01520 -0.01743 -0.03988 0.03303 0.00108 Cosine: 0.654 > 0.000 Length: 10.128 GDIIS step was calculated using 25 of the last 25 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.05293919 RMS(Int)= 0.00068378 Iteration 2 RMS(Cart)= 0.00158591 RMS(Int)= 0.00003302 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16364 -0.00104 -0.00272 0.00007 -0.00266 3.16098 R2 3.00450 -0.00004 0.00039 -0.00001 0.00038 3.00487 R3 3.00934 0.00114 0.00183 0.00002 0.00185 3.01119 R4 2.78876 -0.00044 -0.00026 0.00000 -0.00025 2.78851 R5 3.06684 -0.00100 0.00061 0.00002 0.00063 3.06747 R6 3.01325 -0.00015 0.00079 -0.00004 0.00075 3.01400 R7 3.03442 0.00053 0.00058 0.00002 0.00059 3.03501 R8 2.79994 -0.00025 -0.00064 0.00007 -0.00057 2.79936 R9 2.74673 -0.00020 -0.00018 -0.00002 -0.00020 2.74653 R10 1.87069 -0.00062 -0.00117 -0.00002 -0.00119 1.86949 R11 1.83799 -0.00076 0.00006 -0.00008 -0.00003 1.83796 R12 1.83921 -0.00061 -0.00007 -0.00007 -0.00014 1.83907 R13 2.69339 -0.00032 -0.00023 -0.00001 -0.00024 2.69316 R14 1.83326 0.00001 0.00001 -0.00000 0.00001 1.83327 R15 2.69451 -0.00018 -0.00020 -0.00004 -0.00024 2.69427 R16 2.70735 0.00014 -0.00009 0.00004 -0.00003 2.70732 R17 2.55469 -0.00022 -0.00000 -0.00001 -0.00001 2.55468 R18 1.90594 -0.00029 -0.00002 -0.00003 -0.00005 1.90589 R19 1.90508 -0.00028 -0.00001 -0.00003 -0.00004 1.90503 R20 2.74387 0.00057 0.00023 0.00005 0.00027 2.74414 R21 2.62186 -0.00020 -0.00005 -0.00003 -0.00008 2.62179 R22 2.61882 -0.00014 0.00001 -0.00002 -0.00001 2.61882 R23 2.61788 -0.00036 -0.00001 -0.00003 -0.00005 2.61783 R24 2.47115 0.00015 0.00003 0.00002 0.00006 2.47120 R25 2.54381 0.00003 0.00004 -0.00003 0.00001 2.54382 R26 2.53234 -0.00001 0.00005 -0.00000 0.00004 2.53239 R27 2.53704 0.00006 0.00001 -0.00002 -0.00002 2.53703 R28 2.52904 0.00000 0.00000 -0.00003 -0.00003 2.52901 R29 2.87834 0.00016 -0.00000 -0.00002 -0.00003 2.87832 R30 2.06805 0.00001 0.00016 -0.00001 0.00015 2.06820 R31 2.06640 -0.00012 0.00004 -0.00003 0.00001 2.06642 R32 2.90609 0.00007 -0.00002 -0.00001 -0.00006 2.90603 R33 2.07126 -0.00006 -0.00000 0.00000 -0.00000 2.07126 R34 2.91984 0.00019 0.00026 0.00000 0.00028 2.92012 R35 2.07507 -0.00004 -0.00003 -0.00001 -0.00004 2.07503 R36 2.88063 0.00015 0.00023 0.00002 0.00023 2.88086 R37 2.07734 0.00002 0.00004 0.00000 0.00004 2.07738 R38 2.06408 -0.00002 0.00002 -0.00002 -0.00001 2.06408 R39 2.06387 -0.00001 -0.00005 0.00002 -0.00003 2.06385 R40 2.66624 0.00009 -0.00002 0.00003 0.00001 2.66626 R41 2.64111 0.00008 0.00002 0.00002 0.00004 2.64115 R42 2.04706 -0.00017 -0.00003 -0.00001 -0.00004 2.04702 R43 2.05647 -0.00022 -0.00004 -0.00002 -0.00006 2.05641 A1 1.72380 0.00122 0.00165 0.00007 0.00175 1.72555 A2 1.79302 -0.00133 0.00104 0.00011 0.00118 1.79420 A3 1.96377 0.00007 -0.00031 -0.00007 -0.00039 1.96338 A4 1.80369 0.00030 -0.00091 -0.00007 -0.00092 1.80277 A5 2.04469 0.00004 0.00069 -0.00000 0.00071 2.04540 A6 2.08514 -0.00020 -0.00169 -0.00001 -0.00169 2.08345 A7 1.86398 0.00032 -0.00490 0.00002 -0.00489 1.85909 A8 1.78243 -0.00062 0.00005 -0.00009 -0.00010 1.78234 A9 1.96744 -0.00071 0.00224 0.00003 0.00227 1.96971 A10 1.77304 0.00107 0.00336 0.00031 0.00367 1.77672 A11 1.99008 0.00004 0.00029 -0.00005 0.00022 1.99030 A12 2.06174 0.00002 -0.00142 -0.00018 -0.00158 2.06017 A13 2.15448 -0.00387 0.00162 0.00001 0.00163 2.15610 A14 2.10674 0.00002 -0.00148 0.00021 -0.00128 2.10546 A15 1.92623 0.00007 0.00186 -0.00017 0.00168 1.92791 A16 1.98325 -0.00004 -0.00058 0.00013 -0.00045 1.98279 A17 1.96142 -0.00020 -0.00140 -0.00012 -0.00152 1.95990 A18 1.89005 0.00016 0.00009 0.00011 0.00021 1.89025 A19 1.93335 0.00017 -0.00004 0.00000 0.00025 1.93360 A20 2.08041 0.00004 0.00002 0.00001 0.00007 2.08048 A21 2.10080 -0.00003 -0.00004 -0.00000 -0.00000 2.10080 A22 2.10179 -0.00001 -0.00004 -0.00000 -0.00000 2.10179 A23 2.24935 0.00054 0.00022 0.00005 0.00025 2.24961 A24 2.18738 -0.00045 -0.00033 -0.00006 -0.00040 2.18698 A25 1.84140 -0.00009 -0.00005 0.00004 -0.00002 1.84138 A26 1.80843 0.00000 -0.00003 0.00002 -0.00001 1.80842 A27 2.06259 -0.00000 0.00001 -0.00003 -0.00002 2.06257 A28 1.94823 0.00016 0.00012 -0.00005 0.00007 1.94829 A29 1.88081 0.00039 0.00009 -0.00001 0.00009 1.88090 A30 1.90488 -0.00002 -0.00014 0.00008 -0.00005 1.90483 A31 1.88226 -0.00030 0.00042 -0.00004 0.00039 1.88265 A32 1.93431 -0.00020 -0.00073 -0.00004 -0.00076 1.93355 A33 1.93504 0.00008 0.00029 -0.00008 0.00021 1.93526 A34 1.92500 0.00005 0.00008 0.00008 0.00015 1.92516 A35 1.92217 0.00002 -0.00009 0.00001 -0.00013 1.92203 A36 1.86035 0.00000 -0.00005 0.00002 0.00007 1.86042 A37 1.89715 -0.00003 0.00003 0.00005 0.00006 1.89721 A38 1.99489 0.00016 0.00025 -0.00002 0.00019 1.99508 A39 1.84582 -0.00011 -0.00007 -0.00007 -0.00013 1.84570 A40 1.94248 -0.00005 -0.00008 0.00003 -0.00007 1.94241 A41 1.93881 0.00023 0.00019 -0.00002 0.00012 1.93893 A42 1.84449 -0.00017 0.00013 -0.00002 0.00024 1.84473 A43 1.87534 -0.00005 -0.00010 0.00003 -0.00011 1.87523 A44 1.97610 -0.00003 -0.00042 0.00007 -0.00041 1.97569 A45 1.89443 -0.00012 0.00005 -0.00007 0.00001 1.89444 A46 1.93217 0.00014 0.00016 0.00002 0.00016 1.93234 A47 1.94772 0.00004 0.00023 -0.00001 0.00021 1.94794 A48 1.86486 -0.00009 0.00014 0.00001 0.00013 1.86498 A49 1.93624 -0.00001 -0.00005 0.00005 0.00002 1.93626 A50 1.78118 0.00004 0.00014 -0.00002 0.00024 1.78141 A51 1.96097 -0.00003 -0.00015 -0.00005 -0.00024 1.96073 A52 1.96577 0.00006 -0.00031 0.00001 -0.00034 1.96543 A53 1.78614 -0.00003 0.00012 0.00001 0.00024 1.78639 A54 1.96162 0.00002 0.00003 0.00003 0.00002 1.96163 A55 1.92196 -0.00001 -0.00001 -0.00001 -0.00003 1.92193 A56 1.94776 0.00000 -0.00018 0.00005 -0.00017 1.94759 A57 1.93117 0.00005 0.00009 -0.00002 0.00005 1.93122 A58 1.91250 -0.00004 -0.00005 -0.00006 -0.00009 1.91241 A59 2.07478 0.00002 -0.00001 0.00003 0.00002 2.07480 A60 2.13237 -0.00001 0.00000 -0.00001 -0.00001 2.13237 A61 2.07603 -0.00001 0.00000 -0.00002 -0.00001 2.07602 A62 2.25113 0.00009 0.00004 0.00001 0.00005 2.25117 A63 1.83057 0.00011 0.00006 -0.00002 0.00004 1.83062 A64 2.20141 -0.00019 -0.00009 0.00001 -0.00009 2.20133 A65 2.30658 -0.00003 -0.00002 -0.00001 -0.00003 2.30656 A66 1.94759 -0.00005 -0.00002 -0.00000 -0.00003 1.94756 A67 2.02901 0.00008 0.00004 0.00001 0.00005 2.02906 A68 1.99653 0.00003 0.00004 -0.00004 0.00001 1.99654 A69 2.10137 0.00003 0.00000 0.00003 0.00004 2.10140 A70 2.18525 -0.00006 -0.00005 0.00001 -0.00004 2.18521 A71 2.24910 -0.00004 -0.00008 0.00008 -0.00000 2.24909 A72 2.01303 0.00004 0.00006 -0.00003 0.00003 2.01306 A73 2.02106 0.00000 0.00001 -0.00005 -0.00003 2.02103 D1 -2.73721 0.00089 0.04742 0.00009 0.04754 -2.68967 D2 -0.88861 0.00124 0.04731 0.00006 0.04734 -0.84127 D3 1.37623 0.00007 0.04574 0.00009 0.04583 1.42205 D4 -2.36691 -0.00093 -0.03699 0.00015 -0.03685 -2.40376 D5 2.07648 0.00005 -0.03845 0.00003 -0.03839 2.03809 D6 -0.25565 0.00001 -0.03586 0.00011 -0.03577 -0.29142 D7 0.85356 -0.00096 0.00987 -0.00081 0.00908 0.86264 D8 2.64021 0.00003 0.01175 -0.00073 0.01103 2.65124 D9 -1.33426 0.00022 0.01057 -0.00080 0.00974 -1.32453 D10 -1.73829 0.00040 -0.05781 0.00064 -0.05721 -1.79550 D11 2.69085 -0.00063 -0.06000 0.00034 -0.05965 2.63120 D12 0.46045 0.00020 -0.05963 0.00061 -0.05899 0.40146 D13 -0.70029 -0.00030 -0.00628 -0.00018 -0.00653 -0.70682 D14 1.16044 -0.00048 -0.00668 -0.00016 -0.00676 1.15368 D15 -2.88536 0.00035 -0.00572 -0.00020 -0.00592 -2.89128 D16 -1.13207 0.00034 -0.05679 0.00042 -0.05640 -1.18847 D17 -3.05596 -0.00014 -0.05263 0.00033 -0.05228 -3.10823 D18 1.03665 -0.00107 -0.05480 0.00027 -0.05452 0.98213 D19 2.53382 -0.00039 0.01608 -0.00146 0.01462 2.54844 D20 0.43201 -0.00038 0.01697 -0.00146 0.01552 0.44753 D21 -1.65944 -0.00025 0.01672 -0.00158 0.01514 -1.64431 D22 -1.11969 0.00004 0.00082 0.00010 0.00098 -1.11871 D23 -3.05292 0.00002 0.00046 0.00012 0.00053 -3.05239 D24 1.08148 0.00002 0.00078 0.00007 0.00084 1.08233 D25 -2.32467 -0.00021 -0.00147 0.00018 -0.00128 -2.32596 D26 -0.15160 0.00001 -0.00124 0.00017 -0.00108 -0.15268 D27 1.94385 -0.00007 -0.00135 0.00024 -0.00109 1.94276 D28 1.90741 0.00001 0.00174 -0.00012 0.00162 1.90904 D29 -0.24237 0.00002 0.00206 -0.00018 0.00190 -0.24047 D30 -2.30606 -0.00004 0.00184 -0.00020 0.00164 -2.30443 D31 0.00831 -0.00002 -0.00200 -0.00001 -0.00201 0.00630 D32 -3.13396 -0.00005 -0.00188 -0.00015 -0.00203 -3.13599 D33 3.12945 0.00008 0.00188 0.00030 0.00218 3.13163 D34 -0.01283 0.00004 0.00199 0.00017 0.00216 -0.01067 D35 1.21147 0.00014 -0.00003 0.00022 0.00022 1.21169 D36 -0.88197 0.00002 -0.00007 0.00021 0.00010 -0.88187 D37 -3.02492 0.00006 -0.00009 0.00024 0.00015 -3.02476 D38 -1.80627 0.00009 0.00224 -0.00001 0.00226 -1.80400 D39 2.38348 -0.00004 0.00220 -0.00002 0.00214 2.38562 D40 0.24053 0.00001 0.00218 0.00001 0.00219 0.24273 D41 0.09923 -0.00001 0.00135 -0.00012 0.00124 0.10047 D42 -3.05486 -0.00000 0.00167 -0.00013 0.00155 -3.05331 D43 3.13603 0.00001 -0.00059 0.00007 -0.00051 3.13552 D44 -0.01805 0.00001 -0.00026 0.00006 -0.00020 -0.01826 D45 3.06427 0.00002 -0.00170 0.00014 -0.00154 3.06273 D46 -0.08638 0.00008 -0.00164 0.00013 -0.00150 -0.08787 D47 0.02266 -0.00007 0.00013 -0.00005 0.00008 0.02274 D48 -3.12800 -0.00001 0.00019 -0.00006 0.00013 -3.12787 D49 -3.14049 -0.00003 0.00042 -0.00009 0.00033 -3.14016 D50 0.00366 -0.00008 -0.00024 0.00002 -0.00022 0.00344 D51 -0.01628 0.00009 0.00006 0.00002 0.00008 -0.01620 D52 3.13487 0.00003 -0.00000 0.00003 0.00003 3.13490 D53 3.13928 -0.00001 0.00044 -0.00011 0.00033 3.13960 D54 -0.00166 0.00002 0.00033 0.00002 0.00035 -0.00131 D55 0.00436 -0.00003 -0.00024 0.00002 -0.00022 0.00414 D56 -3.13907 0.00002 -0.00002 0.00008 0.00006 -3.13901 D57 3.12899 -0.00001 0.00040 -0.00000 0.00040 3.12939 D58 0.00235 -0.00002 0.00002 0.00001 0.00003 0.00238 D59 -0.00450 0.00003 0.00006 -0.00004 0.00002 -0.00448 D60 3.13893 -0.00003 -0.00016 -0.00010 -0.00026 3.13867 D61 1.13957 -0.00006 -0.00137 -0.00002 -0.00144 1.13813 D62 -3.07142 -0.00014 -0.00136 -0.00002 -0.00133 -3.07274 D63 -0.91860 -0.00006 -0.00140 -0.00000 -0.00139 -0.91999 D64 -3.06043 0.00004 -0.00190 0.00005 -0.00189 -3.06232 D65 -0.98823 -0.00004 -0.00188 0.00006 -0.00178 -0.99001 D66 1.16459 0.00004 -0.00192 0.00007 -0.00184 1.16275 D67 -0.91658 0.00002 -0.00210 0.00007 -0.00208 -0.91867 D68 1.15562 -0.00005 -0.00209 0.00007 -0.00197 1.15365 D69 -2.97475 0.00002 -0.00213 0.00009 -0.00203 -2.97678 D70 0.48294 -0.00002 -0.00013 -0.00009 -0.00020 0.48274 D71 2.57462 -0.00003 -0.00025 -0.00001 -0.00024 2.57438 D72 -1.57099 -0.00006 -0.00030 -0.00007 -0.00037 -1.57136 D73 2.61063 0.00011 -0.00012 -0.00008 -0.00019 2.61043 D74 -1.58087 0.00011 -0.00025 -0.00000 -0.00024 -1.58111 D75 0.55670 0.00007 -0.00029 -0.00006 -0.00036 0.55634 D76 -1.58301 0.00004 -0.00010 -0.00017 -0.00027 -1.58328 D77 0.50868 0.00003 -0.00023 -0.00009 -0.00032 0.50836 D78 2.64625 -0.00000 -0.00027 -0.00015 -0.00044 2.64581 D79 -1.45205 0.00002 -0.00243 0.00010 -0.00235 -1.45440 D80 0.53385 -0.00005 -0.00209 0.00010 -0.00199 0.53186 D81 2.64361 0.00003 -0.00244 0.00008 -0.00236 2.64125 D82 2.70520 -0.00013 -0.00251 0.00010 -0.00242 2.70278 D83 -1.59209 -0.00020 -0.00217 0.00010 -0.00206 -1.59415 D84 0.51767 -0.00012 -0.00252 0.00008 -0.00243 0.51524 D85 0.57331 -0.00006 -0.00240 0.00013 -0.00226 0.57105 D86 2.55920 -0.00012 -0.00206 0.00013 -0.00190 2.55730 D87 -1.61422 -0.00005 -0.00241 0.00011 -0.00227 -1.61649 D88 1.44328 0.00004 0.00174 -0.00002 0.00170 1.44498 D89 -0.65806 0.00003 0.00172 -0.00009 0.00162 -0.65644 D90 -2.79256 0.00004 0.00184 -0.00004 0.00182 -2.79074 D91 -0.60316 0.00001 0.00135 -0.00001 0.00131 -0.60186 D92 -2.70450 0.00000 0.00133 -0.00008 0.00123 -2.70327 D93 1.44419 0.00001 0.00145 -0.00003 0.00142 1.44561 D94 -2.70959 -0.00000 0.00158 0.00006 0.00161 -2.70798 D95 1.47226 -0.00001 0.00156 -0.00001 0.00153 1.47379 D96 -0.66224 -0.00000 0.00168 0.00004 0.00172 -0.66051 D97 0.00328 -0.00002 -0.00106 0.00021 -0.00085 0.00243 D98 -3.14096 0.00002 -0.00038 0.00010 -0.00028 -3.14124 D99 -3.13899 -0.00006 -0.00094 0.00007 -0.00087 -3.13987 D100 -0.00005 -0.00001 -0.00026 -0.00004 -0.00030 -0.00035 D101 0.00953 0.00004 0.00032 -0.00005 0.00027 0.00980 D102 -3.12995 0.00000 -0.00022 0.00004 -0.00019 -3.13014 D103 3.13909 0.00005 0.00063 -0.00007 0.00057 3.13966 D104 -0.00039 0.00001 0.00009 0.00002 0.00011 -0.00027 Item Value Threshold Converged? Maximum Force 0.003868 0.002500 NO RMS Force 0.000400 0.001667 YES Maximum Displacement 0.284007 0.010000 NO RMS Displacement 0.053244 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903954 0.000000 3 O 1.672720 1.623233 0.000000 4 O 1.590110 4.005701 2.479191 0.000000 5 O 1.593452 3.159687 2.553056 2.496508 0.000000 6 O 3.773217 1.594941 2.578932 4.969281 4.384718 7 O 4.068301 1.606057 2.511786 4.734677 4.271776 8 O 6.115775 8.213583 6.611363 4.817743 7.273427 9 O 4.470863 6.533099 4.991777 2.883118 5.138803 10 O 1.475616 3.600666 2.619935 2.617331 2.650124 11 O 3.170953 1.481359 2.587914 4.460504 2.724607 12 N 8.453115 10.425862 9.430243 7.476337 7.735363 13 N 6.121335 8.354138 6.912928 4.618434 6.321652 14 N 7.660857 9.619349 8.374390 6.286924 7.456727 15 N 6.781409 9.091223 8.025004 5.949550 6.138094 16 N 5.248631 7.852418 6.515398 4.137401 5.154542 17 C 2.645003 5.312861 3.748935 1.453400 3.604160 18 C 5.682182 7.914636 6.368909 4.114745 6.244192 19 C 3.835543 6.102641 4.483532 2.404871 4.856404 20 C 5.107659 7.512044 5.890284 3.806289 6.150353 21 C 5.836035 8.355333 6.754454 4.412654 6.561918 22 C 7.311059 9.468439 8.367995 6.282963 6.733501 23 C 5.902540 8.277685 6.924717 4.586631 5.827929 24 C 6.925471 9.088424 7.856508 5.675332 6.611409 25 C 7.185164 9.167546 7.814214 5.690587 7.247094 26 C 5.783991 8.309998 7.136892 4.939829 5.352028 27 H 2.149399 2.677240 2.624591 3.331203 0.989294 28 H 4.161424 2.170810 2.761776 4.612077 4.137369 29 H 3.950258 2.175355 2.662582 4.942609 4.846599 30 H 5.950062 7.854060 6.293180 4.802093 7.251156 31 H 8.866709 10.816384 9.906337 8.026928 8.019885 32 H 9.006903 10.867317 9.863209 7.938181 8.341623 33 H 2.695865 5.370668 3.863781 2.086435 3.891256 34 H 3.149588 5.945618 4.474277 2.069633 3.682674 35 H 6.515013 8.539130 7.007728 4.930512 7.138579 36 H 3.829953 5.684893 4.090508 2.572314 5.047773 37 H 5.098356 7.632305 6.043064 4.045277 6.206805 38 H 6.900125 9.396126 7.785683 5.485049 7.651979 39 H 5.665226 8.364608 6.807038 4.366232 6.227226 40 H 7.742519 9.558294 8.198253 6.200559 7.927739 41 H 5.642211 8.237340 7.132829 5.052015 5.166882 6 7 8 9 10 6 O 0.000000 7 O 2.484105 0.000000 8 O 8.661797 8.573281 0.000000 9 O 7.480469 6.776915 3.045241 0.000000 10 O 3.908463 4.984335 6.271990 5.275974 0.000000 11 O 2.581269 2.647749 9.067871 7.143238 3.837611 12 N 11.852320 10.759506 8.910247 6.553400 9.384675 13 N 9.481471 8.620302 4.381903 2.359262 6.939057 14 N 10.938076 9.725248 6.563533 4.368773 8.659903 15 N 10.389472 9.722286 7.739995 5.556534 7.490152 16 N 8.974727 8.524627 5.382266 3.457755 5.842329 17 C 6.068389 6.102674 3.768745 2.437831 3.028603 18 C 8.862787 8.187541 2.956461 1.425748 6.361962 19 C 6.811892 6.579624 2.457828 1.432650 4.304271 20 C 8.080081 8.057093 1.425157 2.374465 5.261078 21 C 9.127587 8.859926 2.369621 2.376957 6.165899 22 C 10.828603 9.894717 7.680183 5.376133 8.177320 23 C 9.476009 8.714062 5.298639 3.139971 6.690278 24 C 10.402027 9.403340 6.519187 4.241133 7.835045 25 C 10.382654 9.242962 5.370838 3.361271 8.135865 26 C 9.498132 9.058560 6.699287 4.709017 6.358011 27 H 3.897731 3.879862 8.123415 6.030376 3.003906 28 H 3.369665 0.973195 8.523745 6.451085 5.294836 29 H 0.972607 2.734898 8.157422 7.240387 4.018988 30 H 8.147583 8.205599 0.970124 3.493204 6.004408 31 H 12.250056 11.221270 9.721499 7.366419 9.750804 32 H 12.316078 11.067314 9.102143 6.746695 10.012022 33 H 5.865134 6.337662 3.937636 3.383958 2.510177 34 H 6.825794 6.786256 4.236656 2.659036 3.545483 35 H 9.451769 8.647333 2.940852 2.058220 7.222496 36 H 6.251543 6.028843 2.562187 2.049715 4.290275 37 H 8.063611 8.362935 2.087904 3.304972 4.946846 38 H 10.119620 9.863099 2.484129 3.284695 7.161529 39 H 9.183317 9.018425 3.304318 2.881933 5.925715 40 H 10.726182 9.489513 5.319760 3.618558 8.710070 41 H 9.342306 9.154154 7.095629 5.311809 6.017737 11 12 13 14 15 11 O 0.000000 12 N 10.102183 0.000000 13 N 8.671649 4.625805 0.000000 14 N 9.740787 3.062809 2.264392 0.000000 15 N 8.727490 2.323216 4.045722 3.716832 0.000000 16 N 7.823663 4.170336 2.463889 3.593402 2.416088 17 C 5.763329 7.349984 4.049724 6.022960 5.666434 18 C 8.442797 6.050250 1.452136 3.644542 5.208983 19 C 6.790589 7.547643 3.475617 5.628238 6.186659 20 C 8.185874 7.934292 3.664375 5.927988 6.539914 21 C 8.864174 6.727285 2.512397 4.701972 5.504030 22 C 9.225213 1.351876 3.528168 2.556040 1.346132 23 C 8.361690 3.647818 1.387389 2.301546 2.681824 24 C 9.066426 2.418615 2.207841 1.385296 2.375142 25 C 9.474203 4.274261 1.385819 1.307704 4.432207 26 C 8.043266 3.538320 3.567987 4.027463 1.340082 27 H 1.873717 8.479700 7.266077 8.317557 6.947144 28 H 2.889691 10.066457 8.134829 9.064099 9.186074 29 H 3.414324 12.092274 9.371495 10.944080 10.641393 30 H 8.812293 9.673086 5.167443 7.358938 8.428423 31 H 10.362916 1.008554 5.519998 4.068265 2.511838 32 H 10.622530 1.008100 4.732294 2.786023 3.241077 33 H 5.847778 8.257680 5.003354 7.035049 6.421636 34 H 6.163096 6.465561 3.584846 5.429796 4.654133 35 H 9.180042 6.596078 2.043076 3.849806 6.058960 36 H 6.582249 8.457195 4.342652 6.417622 7.177689 37 H 8.247063 8.445405 4.480421 6.721744 6.819903 38 H 9.942311 7.170286 3.051236 5.030070 6.113925 39 H 8.702179 6.192941 2.608535 4.638703 4.718405 40 H 9.996948 5.187475 2.147846 2.125255 5.511609 41 H 7.860721 4.378352 4.490167 5.114897 2.056275 16 17 18 19 20 16 N 0.000000 17 C 3.492656 0.000000 18 C 3.146792 3.352229 0.000000 19 C 3.876310 1.523140 2.352674 0.000000 20 C 4.134579 2.561658 2.385779 1.545263 0.000000 21 C 3.220766 3.217308 1.537803 2.386818 1.524488 22 C 2.819158 6.050828 4.892250 6.278132 6.642131 23 C 1.342537 4.069967 2.561923 4.010629 4.288811 24 C 2.443015 5.361672 3.634458 5.290967 5.618849 25 C 3.525900 5.318054 2.520955 4.658714 4.886077 26 C 1.338293 4.487551 4.448855 5.110555 5.416904 27 H 6.115057 4.504760 7.185352 5.728484 7.048596 28 H 8.127494 6.029278 7.827938 6.455251 7.978986 29 H 9.050072 5.934544 8.623546 6.504143 7.711647 30 H 6.040724 3.872641 3.725325 2.653514 1.959750 31 H 4.724173 7.933506 6.916053 8.276192 8.674002 32 H 4.780037 7.839192 6.182052 7.868354 8.249430 33 H 4.257073 1.094445 4.200258 2.168141 2.796599 34 H 2.498985 1.093500 3.224655 2.168652 2.871212 35 H 4.159478 4.255507 1.096064 3.017738 2.900857 36 H 4.925434 2.142304 3.144346 1.098059 2.189504 37 H 4.423921 2.661973 3.351694 2.210826 1.099301 38 H 3.997080 4.267103 2.199469 3.339801 2.177714 39 H 2.437211 3.117106 2.170937 2.815536 2.165915 40 H 4.514248 5.851079 2.786070 4.951106 5.120621 41 H 2.059795 4.577985 5.176349 5.453113 5.731938 21 22 23 24 25 21 C 0.000000 22 C 5.475548 0.000000 23 C 3.153685 2.385132 0.000000 24 C 4.412241 1.410922 1.397638 0.000000 25 C 3.725476 3.512547 2.207529 2.117073 0.000000 26 C 4.516644 2.304663 2.217645 2.662329 4.355727 27 H 7.525991 7.552098 6.774079 7.492265 8.141188 28 H 8.635712 9.273124 8.216316 8.794116 8.650419 29 H 8.858158 11.024007 9.496330 10.482956 10.283266 30 H 3.220388 8.426078 6.043365 7.290503 6.164900 31 H 7.496560 2.043330 4.428399 3.322566 5.261944 32 H 7.002807 2.054693 4.007109 2.632937 4.086615 33 H 3.737468 6.938351 4.991983 6.320958 6.315495 34 H 3.023281 5.144358 3.294218 4.589486 4.893098 35 H 2.188673 5.560613 3.377867 4.202124 2.565364 36 H 3.302252 7.225427 4.991923 6.203646 5.386229 37 H 2.195716 7.115826 4.863370 6.242395 5.777080 38 H 1.092263 5.993382 3.798339 4.900988 4.027006 39 H 1.092142 4.894102 2.731258 4.047062 3.916846 40 H 4.071513 4.547146 3.235799 3.174782 1.083235 41 H 5.013097 3.266507 3.206845 3.750200 5.392129 26 27 28 29 30 26 C 0.000000 27 H 6.234380 0.000000 28 H 8.626013 3.825650 0.000000 29 H 9.696775 4.523871 3.637514 0.000000 30 H 7.339143 8.032370 8.252548 7.568471 0.000000 31 H 3.844389 8.708744 10.535017 12.555503 10.468722 32 H 4.354800 9.082578 10.328767 12.517985 9.886043 33 H 5.164083 4.692476 6.425482 5.688093 3.864818 34 H 3.429821 4.651910 6.620788 6.802315 4.543761 35 H 5.423834 8.047766 8.269856 9.136731 3.725385 36 H 6.131155 5.807560 5.990149 5.822682 2.386650 37 H 5.592196 7.079920 8.381768 7.709055 2.349630 38 H 5.220837 8.616051 9.642207 9.801750 3.429861 39 H 3.642850 7.208733 8.788922 9.013209 4.065147 40 H 5.419502 8.798470 8.896193 10.549447 6.093522 41 H 1.088207 6.001166 8.803870 9.592342 7.661200 31 32 33 34 35 31 H 0.000000 32 H 1.750187 0.000000 33 H 8.787632 8.800374 0.000000 34 H 6.999611 7.028483 1.795576 0.000000 35 H 7.523787 6.572955 5.056618 4.268651 0.000000 36 H 9.201896 8.728420 2.529069 3.056664 3.541311 37 H 9.103536 8.860545 2.482210 2.931156 3.952369 38 H 7.959793 7.371442 4.684187 4.080334 2.406756 39 H 6.867701 6.602261 3.596562 2.584765 3.046281 40 H 6.191582 4.856003 6.830485 5.590846 2.380193 41 H 4.492023 5.272787 5.061435 3.499091 6.210200 36 37 38 39 40 36 H 0.000000 37 H 2.777383 0.000000 38 H 4.120875 2.716544 0.000000 39 H 3.865332 2.424030 1.784681 0.000000 40 H 5.520628 6.106946 4.214805 4.508674 0.000000 41 H 6.454620 5.706824 5.740550 4.037605 6.440019 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.524056 -0.199951 -0.848616 2 15 0 -4.916195 -0.840080 0.668241 3 8 0 -3.577890 0.046236 0.426851 4 8 0 -1.201105 0.387351 -0.190339 5 8 0 -2.284569 -1.774824 -0.809739 6 8 0 -6.145124 0.052515 0.181575 7 8 0 -5.077798 -0.778783 2.264971 8 8 0 1.277154 4.514113 0.006433 9 8 0 1.123502 1.631486 0.976150 10 8 0 -2.992735 0.430260 -2.097863 11 8 0 -4.847053 -2.173188 0.026006 12 7 0 5.161751 -3.495848 0.384506 13 7 0 3.291040 0.711051 0.832299 14 7 0 4.636229 -0.831573 1.800932 15 7 0 3.764293 -2.699489 -1.291875 16 7 0 2.701478 -0.531181 -1.212213 17 6 0 -0.302935 1.231921 -0.959991 18 6 0 2.499272 1.925157 0.744267 19 6 0 0.296110 2.260625 -0.009797 20 6 0 1.202549 3.290638 -0.720627 21 6 0 2.573680 2.631985 -0.619440 22 6 0 4.370920 -2.514508 -0.104501 23 6 0 3.318854 -0.375231 -0.030294 24 6 0 4.160038 -1.303927 0.588840 25 6 0 4.088824 0.351315 1.906832 26 6 0 2.981717 -1.718598 -1.762245 27 1 0 -3.148184 -2.254835 -0.760121 28 1 0 -4.370215 -1.261940 2.726481 29 1 0 -6.067610 0.989972 0.428821 30 1 0 0.392637 4.912159 0.024577 31 1 0 5.284947 -4.341409 -0.151245 32 1 0 5.633710 -3.377613 1.267423 33 1 0 -0.868167 1.723222 -1.758080 34 1 0 0.476470 0.593313 -1.384785 35 1 0 2.860515 2.574992 1.549608 36 1 0 -0.522698 2.764556 0.520618 37 1 0 0.895501 3.469885 -1.760846 38 1 0 3.378051 3.369670 -0.662431 39 1 0 2.707890 1.897450 -1.416445 40 1 0 4.225559 1.030386 2.739637 41 1 0 2.512598 -1.917660 -2.723753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2685450 0.0891884 0.0765098 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2878.1112417240 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74361632 A.U. after 11 cycles Convg = 0.7490D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000694873 RMS 0.000146689 Step number 26 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00257 0.00334 0.00379 0.00491 0.00994 Eigenvalues --- 0.01304 0.01443 0.01890 0.02121 0.02201 Eigenvalues --- 0.02225 0.02337 0.02357 0.02393 0.02417 Eigenvalues --- 0.02807 0.02892 0.02899 0.03122 0.03393 Eigenvalues --- 0.04137 0.04264 0.04831 0.05028 0.05169 Eigenvalues --- 0.05293 0.05447 0.05493 0.05521 0.05612 Eigenvalues --- 0.05703 0.05989 0.06249 0.06630 0.06694 Eigenvalues --- 0.07008 0.07608 0.08016 0.09321 0.11622 Eigenvalues --- 0.11873 0.13657 0.14012 0.14630 0.14881 Eigenvalues --- 0.15105 0.15798 0.15871 0.15969 0.15999 Eigenvalues --- 0.16000 0.16006 0.16159 0.16232 0.16355 Eigenvalues --- 0.17021 0.17204 0.17520 0.19593 0.20133 Eigenvalues --- 0.21249 0.22227 0.22456 0.22875 0.23647 Eigenvalues --- 0.23672 0.23991 0.24907 0.24947 0.25015 Eigenvalues --- 0.25279 0.25384 0.25974 0.27529 0.28033 Eigenvalues --- 0.29033 0.32343 0.33899 0.34055 0.34259 Eigenvalues --- 0.34275 0.34353 0.34552 0.34610 0.38343 Eigenvalues --- 0.38965 0.39746 0.41425 0.42638 0.43362 Eigenvalues --- 0.44045 0.44502 0.46428 0.50172 0.50660 Eigenvalues --- 0.51026 0.51107 0.52011 0.53265 0.53525 Eigenvalues --- 0.53998 0.56299 0.56497 0.60531 0.61101 Eigenvalues --- 0.62133 0.64956 0.77295 0.77554 0.78984 Eigenvalues --- 0.91223 0.93094 0.93863 0.98234 0.99859 Eigenvalues --- 1.00320 1.023231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.235 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.73850 -0.87826 -1.18753 0.12407 0.31771 DIIS coeff's: -0.17850 0.04431 -0.08403 0.05576 0.14027 DIIS coeff's: -0.10266 0.01035 Cosine: 0.724 > 0.500 Length: 1.386 GDIIS step was calculated using 12 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03005286 RMS(Int)= 0.00023824 Iteration 2 RMS(Cart)= 0.00046758 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16098 0.00012 -0.00005 0.00045 0.00040 3.16138 R2 3.00487 -0.00002 0.00002 -0.00010 -0.00008 3.00479 R3 3.01119 0.00052 0.00042 -0.00001 0.00041 3.01160 R4 2.78851 -0.00028 0.00009 -0.00020 -0.00011 2.78840 R5 3.06747 -0.00047 0.00024 -0.00028 -0.00004 3.06743 R6 3.01400 -0.00069 0.00048 -0.00034 0.00013 3.01414 R7 3.03501 0.00022 0.00006 -0.00013 -0.00007 3.03494 R8 2.79936 0.00011 0.00037 0.00012 0.00049 2.79986 R9 2.74653 -0.00026 -0.00049 -0.00043 -0.00093 2.74560 R10 1.86949 0.00004 0.00022 0.00003 0.00025 1.86974 R11 1.83796 -0.00064 0.00022 -0.00081 -0.00058 1.83738 R12 1.83907 -0.00052 -0.00008 -0.00064 -0.00071 1.83836 R13 2.69316 -0.00028 -0.00173 -0.00025 -0.00198 2.69117 R14 1.83327 0.00001 -0.00000 0.00002 0.00001 1.83328 R15 2.69427 -0.00017 -0.00207 -0.00016 -0.00224 2.69203 R16 2.70732 0.00015 -0.00001 0.00028 0.00027 2.70759 R17 2.55468 -0.00019 -0.00019 -0.00026 -0.00045 2.55422 R18 1.90589 -0.00027 -0.00009 -0.00045 -0.00054 1.90535 R19 1.90503 -0.00026 -0.00008 -0.00044 -0.00052 1.90451 R20 2.74414 0.00048 0.00253 0.00025 0.00278 2.74692 R21 2.62179 -0.00021 -0.00012 -0.00046 -0.00058 2.62121 R22 2.61882 -0.00016 0.00001 -0.00023 -0.00022 2.61860 R23 2.61783 -0.00031 -0.00002 -0.00042 -0.00044 2.61738 R24 2.47120 0.00015 -0.00005 0.00034 0.00029 2.47149 R25 2.54382 0.00002 0.00011 0.00000 0.00011 2.54393 R26 2.53239 0.00001 -0.00026 0.00012 -0.00014 2.53225 R27 2.53703 0.00007 0.00025 -0.00005 0.00020 2.53722 R28 2.52901 -0.00002 0.00019 -0.00015 0.00004 2.52905 R29 2.87832 0.00013 -0.00027 0.00026 -0.00002 2.87830 R30 2.06820 -0.00000 -0.00004 -0.00008 -0.00012 2.06808 R31 2.06642 -0.00007 0.00012 -0.00011 0.00001 2.06642 R32 2.90603 0.00002 0.00019 -0.00022 -0.00004 2.90598 R33 2.07126 -0.00003 -0.00008 -0.00001 -0.00009 2.07117 R34 2.92012 0.00015 0.00129 0.00012 0.00142 2.92154 R35 2.07503 -0.00004 -0.00012 -0.00008 -0.00019 2.07484 R36 2.88086 0.00009 0.00162 -0.00035 0.00127 2.88214 R37 2.07738 0.00001 0.00024 -0.00002 0.00023 2.07760 R38 2.06408 -0.00001 0.00004 -0.00007 -0.00003 2.06405 R39 2.06385 0.00000 -0.00036 0.00011 -0.00025 2.06359 R40 2.66626 0.00007 -0.00009 0.00014 0.00005 2.66631 R41 2.64115 0.00007 0.00015 0.00006 0.00021 2.64136 R42 2.04702 -0.00016 -0.00002 -0.00038 -0.00040 2.04661 R43 2.05641 -0.00020 -0.00004 -0.00047 -0.00050 2.05591 A1 1.72555 0.00014 0.00031 0.00014 0.00045 1.72600 A2 1.79420 0.00023 0.00067 0.00153 0.00219 1.79638 A3 1.96338 -0.00009 0.00036 -0.00042 -0.00008 1.96330 A4 1.80277 -0.00000 0.00043 0.00033 0.00078 1.80354 A5 2.04540 -0.00006 0.00008 -0.00084 -0.00074 2.04466 A6 2.08345 -0.00014 -0.00148 -0.00037 -0.00185 2.08160 A7 1.85909 -0.00016 -0.00285 0.00081 -0.00203 1.85706 A8 1.78234 -0.00000 0.00283 -0.00070 0.00210 1.78444 A9 1.96971 0.00018 -0.00002 0.00072 0.00067 1.97038 A10 1.77672 0.00032 0.00111 0.00119 0.00220 1.77892 A11 1.99030 0.00004 0.00069 0.00015 0.00082 1.99112 A12 2.06017 -0.00036 -0.00157 -0.00201 -0.00356 2.05660 A13 2.15610 -0.00006 -0.00268 0.00003 -0.00265 2.15346 A14 2.10546 -0.00008 -0.00134 0.00076 -0.00059 2.10487 A15 1.92791 0.00024 0.00241 0.00007 0.00248 1.93039 A16 1.98279 0.00000 0.00011 0.00025 0.00036 1.98315 A17 1.95990 -0.00008 -0.00178 0.00000 -0.00177 1.95813 A18 1.89025 0.00011 0.00085 0.00035 0.00120 1.89146 A19 1.93360 0.00011 0.00118 -0.00008 0.00107 1.93467 A20 2.08048 0.00003 0.00007 0.00014 0.00021 2.08069 A21 2.10080 -0.00002 -0.00011 -0.00001 -0.00013 2.10068 A22 2.10179 -0.00001 0.00009 -0.00007 0.00001 2.10180 A23 2.24961 0.00035 0.00196 0.00052 0.00245 2.25206 A24 2.18698 -0.00029 -0.00169 -0.00079 -0.00250 2.18447 A25 1.84138 -0.00005 -0.00036 0.00020 -0.00017 1.84121 A26 1.80842 -0.00000 -0.00021 0.00019 -0.00003 1.80839 A27 2.06257 0.00001 -0.00010 0.00006 -0.00004 2.06252 A28 1.94829 0.00012 0.00027 0.00017 0.00044 1.94873 A29 1.88090 0.00026 0.00226 0.00055 0.00282 1.88372 A30 1.90483 -0.00004 -0.00002 0.00019 0.00016 1.90500 A31 1.88265 -0.00018 -0.00072 -0.00108 -0.00180 1.88085 A32 1.93355 -0.00012 -0.00155 -0.00046 -0.00202 1.93153 A33 1.93526 0.00004 0.00002 0.00045 0.00048 1.93573 A34 1.92516 0.00004 0.00008 0.00034 0.00042 1.92558 A35 1.92203 0.00004 0.00237 -0.00097 0.00141 1.92344 A36 1.86042 0.00002 0.00150 -0.00013 0.00135 1.86177 A37 1.89721 -0.00003 -0.00149 0.00095 -0.00053 1.89668 A38 1.99508 0.00004 -0.00124 0.00011 -0.00112 1.99396 A39 1.84570 -0.00005 -0.00202 0.00030 -0.00173 1.84397 A40 1.94241 -0.00002 0.00086 -0.00023 0.00064 1.94305 A41 1.93893 0.00014 0.00258 -0.00060 0.00199 1.94092 A42 1.84473 -0.00014 0.00086 -0.00065 0.00020 1.84493 A43 1.87523 -0.00001 -0.00248 0.00067 -0.00181 1.87342 A44 1.97569 0.00002 -0.00253 0.00066 -0.00186 1.97383 A45 1.89444 -0.00010 0.00028 -0.00021 0.00007 1.89451 A46 1.93234 0.00009 0.00130 0.00014 0.00143 1.93377 A47 1.94794 0.00002 0.00161 0.00001 0.00161 1.94955 A48 1.86498 -0.00005 0.00070 0.00018 0.00089 1.86587 A49 1.93626 -0.00001 0.00058 -0.00015 0.00043 1.93669 A50 1.78141 0.00003 0.00062 -0.00031 0.00031 1.78172 A51 1.96073 -0.00003 -0.00152 0.00005 -0.00146 1.95927 A52 1.96543 0.00004 -0.00192 0.00023 -0.00169 1.96374 A53 1.78639 -0.00001 0.00225 -0.00040 0.00183 1.78822 A54 1.96163 0.00002 -0.00066 0.00060 -0.00006 1.96157 A55 1.92193 -0.00002 0.00032 -0.00033 -0.00001 1.92192 A56 1.94759 0.00001 -0.00147 0.00055 -0.00092 1.94667 A57 1.93122 0.00003 -0.00018 0.00010 -0.00008 1.93114 A58 1.91241 -0.00002 -0.00012 -0.00051 -0.00063 1.91178 A59 2.07480 0.00000 -0.00009 0.00013 0.00004 2.07483 A60 2.13237 -0.00000 0.00002 0.00000 0.00003 2.13239 A61 2.07602 -0.00000 0.00007 -0.00013 -0.00006 2.07596 A62 2.25117 0.00005 0.00029 0.00008 0.00037 2.25154 A63 1.83062 0.00009 0.00023 0.00008 0.00032 1.83093 A64 2.20133 -0.00014 -0.00053 -0.00015 -0.00068 2.20064 A65 2.30656 0.00000 -0.00021 0.00003 -0.00017 2.30638 A66 1.94756 -0.00005 -0.00007 -0.00015 -0.00021 1.94735 A67 2.02906 0.00005 0.00027 0.00011 0.00039 2.02945 A68 1.99654 0.00001 0.00042 -0.00033 0.00009 1.99663 A69 2.10140 0.00003 -0.00015 0.00044 0.00029 2.10169 A70 2.18521 -0.00004 -0.00027 -0.00011 -0.00038 2.18482 A71 2.24909 -0.00004 0.00002 -0.00006 -0.00004 2.24906 A72 2.01306 0.00003 0.00007 0.00013 0.00020 2.01326 A73 2.02103 0.00000 -0.00010 -0.00007 -0.00017 2.02086 D1 -2.68967 -0.00007 0.01266 0.00087 0.01352 -2.67615 D2 -0.84127 0.00002 0.01335 0.00161 0.01496 -0.82631 D3 1.42205 -0.00004 0.01218 0.00198 0.01417 1.43622 D4 -2.40376 -0.00004 -0.01238 -0.00238 -0.01477 -2.41854 D5 2.03809 -0.00032 -0.01328 -0.00410 -0.01738 2.02071 D6 -0.29142 -0.00008 -0.01172 -0.00322 -0.01493 -0.30635 D7 0.86264 -0.00041 -0.00485 -0.00920 -0.01404 0.84861 D8 2.65124 -0.00019 -0.00420 -0.00851 -0.01270 2.63854 D9 -1.32453 -0.00039 -0.00482 -0.00969 -0.01453 -1.33905 D10 -1.79550 0.00016 -0.00772 0.00635 -0.00127 -1.79677 D11 2.63120 -0.00014 -0.00877 0.00506 -0.00382 2.62738 D12 0.40146 0.00021 -0.00889 0.00761 -0.00127 0.40019 D13 -0.70682 -0.00008 -0.00487 -0.00130 -0.00615 -0.71298 D14 1.15368 -0.00001 -0.00230 -0.00137 -0.00367 1.15001 D15 -2.89128 -0.00021 -0.00307 -0.00294 -0.00603 -2.89731 D16 -1.18847 -0.00016 -0.01574 -0.00100 -0.01680 -1.20527 D17 -3.10823 -0.00009 -0.01400 -0.00201 -0.01594 -3.12418 D18 0.98213 -0.00016 -0.01462 -0.00188 -0.01650 0.96563 D19 2.54844 -0.00030 -0.00872 -0.01422 -0.02294 2.52550 D20 0.44753 -0.00029 -0.00817 -0.01410 -0.02227 0.42526 D21 -1.64431 -0.00021 -0.00783 -0.01398 -0.02181 -1.66612 D22 -1.11871 0.00004 0.00675 0.00072 0.00746 -1.11125 D23 -3.05239 0.00002 0.00487 0.00098 0.00585 -3.04654 D24 1.08233 0.00001 0.00642 0.00067 0.00709 1.08942 D25 -2.32596 -0.00007 0.00574 0.00072 0.00645 -2.31950 D26 -0.15268 0.00001 0.00664 0.00017 0.00682 -0.14586 D27 1.94276 -0.00002 0.00770 0.00035 0.00805 1.95081 D28 1.90904 0.00003 -0.00213 -0.00139 -0.00352 1.90552 D29 -0.24047 0.00001 -0.00111 -0.00143 -0.00254 -0.24301 D30 -2.30443 -0.00003 -0.00183 -0.00158 -0.00341 -2.30784 D31 0.00630 -0.00002 -0.00229 -0.00140 -0.00370 0.00261 D32 -3.13599 -0.00004 -0.00213 -0.00172 -0.00385 -3.13984 D33 3.13163 0.00007 0.00180 0.00286 0.00466 3.13629 D34 -0.01067 0.00005 0.00197 0.00254 0.00451 -0.00616 D35 1.21169 0.00013 0.00532 0.00244 0.00775 1.21944 D36 -0.88187 0.00004 0.00249 0.00324 0.00574 -0.87613 D37 -3.02476 0.00008 0.00363 0.00324 0.00687 -3.01789 D38 -1.80400 0.00006 0.00717 0.00329 0.01045 -1.79355 D39 2.38562 -0.00002 0.00434 0.00409 0.00844 2.39406 D40 0.24273 0.00002 0.00548 0.00409 0.00958 0.25230 D41 0.10047 -0.00002 0.00144 -0.00037 0.00112 0.10159 D42 -3.05331 -0.00003 0.00066 0.00078 0.00149 -3.05181 D43 3.13552 0.00001 -0.00020 -0.00115 -0.00135 3.13417 D44 -0.01826 0.00000 -0.00098 -0.00000 -0.00098 -0.01924 D45 3.06273 0.00003 -0.00169 0.00001 -0.00161 3.06112 D46 -0.08787 0.00008 -0.00148 -0.00021 -0.00164 -0.08952 D47 0.02274 -0.00005 -0.00030 0.00066 0.00035 0.02309 D48 -3.12787 -0.00000 -0.00010 0.00044 0.00032 -3.12755 D49 -3.14016 -0.00004 -0.00022 0.00009 -0.00013 -3.14029 D50 0.00344 -0.00007 -0.00208 0.00098 -0.00110 0.00235 D51 -0.01620 0.00008 0.00144 -0.00100 0.00044 -0.01576 D52 3.13490 0.00002 0.00122 -0.00077 0.00047 3.13538 D53 3.13960 -0.00000 -0.00023 -0.00005 -0.00028 3.13932 D54 -0.00131 0.00002 -0.00039 0.00026 -0.00013 -0.00144 D55 0.00414 -0.00003 -0.00061 0.00027 -0.00034 0.00380 D56 -3.13901 0.00002 0.00016 0.00009 0.00026 -3.13875 D57 3.12939 -0.00003 -0.00142 0.00063 -0.00079 3.12860 D58 0.00238 -0.00001 -0.00049 -0.00075 -0.00125 0.00113 D59 -0.00448 0.00002 0.00102 -0.00004 0.00098 -0.00350 D60 3.13867 -0.00002 0.00024 0.00013 0.00038 3.13905 D61 1.13813 -0.00000 -0.00971 0.00226 -0.00744 1.13068 D62 -3.07274 -0.00007 -0.00851 0.00146 -0.00706 -3.07980 D63 -0.91999 -0.00001 -0.00837 0.00193 -0.00644 -0.92642 D64 -3.06232 0.00004 -0.00925 0.00256 -0.00669 -3.06901 D65 -0.99001 -0.00003 -0.00806 0.00176 -0.00630 -0.99630 D66 1.16275 0.00003 -0.00791 0.00223 -0.00568 1.15707 D67 -0.91867 0.00004 -0.01022 0.00299 -0.00723 -0.92589 D68 1.15365 -0.00003 -0.00902 0.00218 -0.00684 1.14681 D69 -2.97678 0.00003 -0.00887 0.00266 -0.00622 -2.98300 D70 0.48274 -0.00002 -0.00944 0.00124 -0.00820 0.47454 D71 2.57438 -0.00001 -0.01016 0.00195 -0.00822 2.56616 D72 -1.57136 -0.00004 -0.01055 0.00148 -0.00908 -1.58043 D73 2.61043 0.00007 -0.00614 -0.00001 -0.00615 2.60428 D74 -1.58111 0.00008 -0.00687 0.00070 -0.00617 -1.58728 D75 0.55634 0.00005 -0.00726 0.00023 -0.00703 0.54931 D76 -1.58328 0.00001 -0.00902 0.00029 -0.00872 -1.59200 D77 0.50836 0.00003 -0.00974 0.00100 -0.00874 0.49962 D78 2.64581 -0.00000 -0.01013 0.00053 -0.00960 2.63621 D79 -1.45440 0.00000 -0.00717 0.00210 -0.00507 -1.45947 D80 0.53186 -0.00004 -0.00537 0.00215 -0.00322 0.52863 D81 2.64125 0.00002 -0.00802 0.00226 -0.00576 2.63548 D82 2.70278 -0.00009 -0.00945 0.00288 -0.00656 2.69622 D83 -1.59415 -0.00013 -0.00765 0.00294 -0.00472 -1.59886 D84 0.51524 -0.00008 -0.01030 0.00304 -0.00726 0.50799 D85 0.57105 -0.00004 -0.00897 0.00259 -0.00638 0.56467 D86 2.55730 -0.00008 -0.00717 0.00264 -0.00454 2.55277 D87 -1.61649 -0.00003 -0.00982 0.00275 -0.00708 -1.62357 D88 1.44498 0.00003 0.01129 -0.00212 0.00917 1.45415 D89 -0.65644 0.00001 0.01147 -0.00286 0.00861 -0.64783 D90 -2.79074 0.00002 0.01278 -0.00267 0.01011 -2.78063 D91 -0.60186 0.00002 0.00893 -0.00207 0.00687 -0.59498 D92 -2.70327 -0.00000 0.00912 -0.00281 0.00632 -2.69696 D93 1.44561 0.00000 0.01042 -0.00261 0.00781 1.45342 D94 -2.70798 0.00001 0.01130 -0.00205 0.00926 -2.69872 D95 1.47379 -0.00001 0.01149 -0.00279 0.00870 1.48249 D96 -0.66051 -0.00000 0.01280 -0.00260 0.01020 -0.65031 D97 0.00243 -0.00002 -0.00129 0.00033 -0.00097 0.00146 D98 -3.14124 0.00001 0.00063 -0.00060 0.00003 -3.14121 D99 -3.13987 -0.00004 -0.00113 0.00001 -0.00112 -3.14099 D100 -0.00035 -0.00001 0.00080 -0.00092 -0.00012 -0.00047 D101 0.00980 0.00004 0.00193 -0.00061 0.00132 0.01112 D102 -3.13014 0.00002 0.00040 0.00013 0.00053 -3.12961 D103 3.13966 0.00004 0.00119 0.00050 0.00169 3.14136 D104 -0.00027 0.00001 -0.00035 0.00124 0.00090 0.00062 Item Value Threshold Converged? Maximum Force 0.000695 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.135809 0.010000 NO RMS Displacement 0.030156 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.902058 0.000000 3 O 1.672932 1.623213 0.000000 4 O 1.590066 4.002145 2.479795 0.000000 5 O 1.593670 3.152474 2.555615 2.497409 0.000000 6 O 3.770291 1.595012 2.577014 4.970103 4.373148 7 O 4.068346 1.606020 2.513876 4.732675 4.270279 8 O 6.106416 8.221169 6.616562 4.821115 7.271080 9 O 4.469713 6.518438 4.978922 2.883629 5.155889 10 O 1.475557 3.605549 2.619996 2.616651 2.648831 11 O 3.168223 1.481620 2.588683 4.451551 2.710632 12 N 8.462383 10.382179 9.402844 7.465742 7.751944 13 N 6.121049 8.326178 6.891975 4.609996 6.333400 14 N 7.656241 9.569327 8.336706 6.270789 7.468699 15 N 6.803664 9.072408 8.018981 5.948855 6.156537 16 N 5.269888 7.846733 6.518363 4.141739 5.169839 17 C 2.644103 5.314795 3.754259 1.452910 3.595898 18 C 5.680548 7.897693 6.355506 4.111164 6.254729 19 C 3.830165 6.101946 4.483272 2.406939 4.858415 20 C 5.102580 7.517756 5.896135 3.807539 6.144329 21 C 5.838261 8.352880 6.754653 4.413144 6.563999 22 C 7.323353 9.434507 8.347967 6.275576 6.750494 23 C 5.911678 8.254608 6.910722 4.581692 5.842382 24 C 6.930781 9.051282 7.831381 5.665140 6.626290 25 C 7.177499 9.122602 7.778550 5.675125 7.257638 26 C 5.811406 8.304769 7.142066 4.944974 5.370100 27 H 2.151390 2.665302 2.623731 3.330455 0.989424 28 H 4.166204 2.169319 2.770859 4.615514 4.139759 29 H 3.951492 2.175426 2.662355 4.949961 4.840565 30 H 5.934977 7.864357 6.299265 4.804089 7.243547 31 H 8.878424 10.773731 9.880970 8.016890 8.035346 32 H 9.008432 10.812081 9.825384 7.922287 8.354637 33 H 2.689863 5.381888 3.877488 2.086079 3.868782 34 H 3.157200 5.944432 4.478524 2.067892 3.676804 35 H 6.512899 8.522524 6.994050 4.929527 7.152862 36 H 3.819717 5.688877 4.092157 2.578068 5.051984 37 H 5.090659 7.644359 6.055198 4.043427 6.186605 38 H 6.901383 9.393613 7.785250 5.485192 7.653748 39 H 5.676909 8.368069 6.814716 4.370832 6.230790 40 H 7.728877 9.508048 8.156663 6.182841 7.936464 41 H 5.678828 8.246070 7.150882 5.063277 5.185236 6 7 8 9 10 6 O 0.000000 7 O 2.486355 0.000000 8 O 8.671096 8.595938 0.000000 9 O 7.465515 6.759068 3.049854 0.000000 10 O 3.911283 4.988581 6.240699 5.267944 0.000000 11 O 2.582226 2.645107 9.066131 7.131709 3.846630 12 N 11.821231 10.681513 8.917293 6.558107 9.422061 13 N 9.460169 8.577736 4.391162 2.360669 6.946678 14 N 10.894552 9.648819 6.574696 4.366903 8.669976 15 N 10.387271 9.675955 7.743252 5.567011 7.543676 16 N 8.983703 8.502212 5.384193 3.470553 5.885367 17 C 6.079279 6.106719 3.766793 2.439601 3.028990 18 C 8.850061 8.164469 2.965233 1.424561 6.359398 19 C 6.813951 6.585006 2.458950 1.432793 4.287166 20 C 8.093676 8.070606 1.424108 2.375368 5.246024 21 C 9.135061 8.855264 2.370125 2.377200 6.169560 22 C 10.808019 9.831310 7.686367 5.382850 8.216210 23 C 9.463836 8.672166 5.304345 3.147132 6.716095 24 C 10.375255 9.340633 6.527090 4.245173 7.860054 25 C 10.342025 9.177811 5.382977 3.356681 8.136571 26 C 9.510222 9.031387 6.700537 4.722003 6.415239 27 H 3.881201 3.871511 8.120749 6.040883 3.009936 28 H 3.370726 0.972818 8.559278 6.444510 5.302496 29 H 0.972299 2.735955 8.175193 7.226684 4.023615 30 H 8.157924 8.237168 0.970131 3.494615 5.960422 31 H 12.221805 11.142430 9.727546 7.371734 9.794604 32 H 12.271240 10.976171 9.110801 6.747761 10.039249 33 H 5.888851 6.355442 3.931829 3.384482 2.502345 34 H 6.837274 6.780511 4.232943 2.664647 3.566970 35 H 9.436356 8.626064 2.958166 2.056779 7.214746 36 H 6.251651 6.047279 2.563838 2.048435 4.255597 37 H 8.090033 8.385043 2.087382 3.304050 4.932455 38 H 10.127204 9.858647 2.481505 3.282715 7.163231 39 H 9.201240 9.015590 3.302826 2.886641 5.948161 40 H 10.676802 9.420581 5.334607 3.609492 8.699946 41 H 9.371260 9.141821 7.093958 5.326295 6.089527 11 12 13 14 15 11 O 0.000000 12 N 10.063899 0.000000 13 N 8.646354 4.625749 0.000000 14 N 9.698530 3.062393 2.264489 0.000000 15 N 8.708096 2.323084 4.045932 3.716595 0.000000 16 N 7.813966 4.169981 2.463924 3.593043 2.416023 17 C 5.755666 7.348382 4.047044 6.016753 5.671008 18 C 8.426419 6.052167 1.453607 3.645135 5.212327 19 C 6.784399 7.548402 3.475226 5.625335 6.191649 20 C 8.181016 7.934220 3.665480 5.929370 6.539041 21 C 8.855278 6.728810 2.512689 4.704131 5.504703 22 C 9.194366 1.351636 3.528350 2.555751 1.346191 23 C 8.339410 3.647930 1.387085 2.301276 2.682336 24 C 9.033502 2.418447 2.207957 1.385060 2.375172 25 C 9.436403 4.274030 1.385703 1.307859 4.432145 26 C 8.034223 3.538065 3.568148 4.027171 1.340010 27 H 1.856199 8.489367 7.271434 8.319923 6.963485 28 H 2.879039 9.977389 8.095011 8.986354 9.127441 29 H 3.415527 12.063663 9.353115 10.901150 10.644660 30 H 8.811295 9.677401 5.173840 7.366397 8.430191 31 H 10.324695 1.008268 5.519812 4.067592 2.511749 32 H 10.574912 1.007826 4.731987 2.785469 3.240672 33 H 5.843329 8.258421 5.002741 7.031442 6.428062 34 H 6.152905 6.466646 3.583890 5.427042 4.659790 35 H 9.165563 6.594889 2.043006 3.848043 6.059487 36 H 6.581283 8.458315 4.342698 6.414314 7.183891 37 H 8.241847 8.436936 4.476237 6.717661 6.808955 38 H 9.933447 7.175302 3.054013 5.036859 6.116169 39 H 8.697303 6.192290 2.606044 4.638200 4.717235 40 H 9.955787 5.186816 2.147741 2.125002 5.511295 41 H 7.862733 4.378058 4.489944 5.114330 2.056128 16 17 18 19 20 16 N 0.000000 17 C 3.500313 0.000000 18 C 3.150646 3.351802 0.000000 19 C 3.883296 1.523132 2.352684 0.000000 20 C 4.133478 2.560707 2.388038 1.546015 0.000000 21 C 3.220313 3.220166 1.537781 2.388226 1.525162 22 C 2.819040 6.051135 4.894837 6.280341 6.642053 23 C 1.342640 4.070766 2.564482 4.013088 4.288542 24 C 2.442783 5.359623 3.636465 5.291449 5.619262 25 C 3.525623 5.311222 2.520534 4.654831 4.887791 26 C 1.338316 4.495794 4.452657 5.117716 5.415548 27 H 6.129385 4.499174 7.190877 5.728893 7.043842 28 H 8.099002 6.036465 7.812296 6.470605 7.999528 29 H 9.066097 5.955281 8.614272 6.512796 7.735703 30 H 6.041900 3.868229 3.731197 2.652346 1.959633 31 H 4.723842 7.932473 6.918083 8.277272 8.673625 32 H 4.779376 7.834188 6.183077 7.866521 8.249630 33 H 4.265760 1.094380 4.201175 2.166633 2.795965 34 H 2.507213 1.093503 3.225762 2.168991 2.867022 35 H 4.161182 4.257179 1.096019 3.020820 2.908057 36 H 4.933489 2.142273 3.144144 1.097957 2.191131 37 H 4.412876 2.657048 3.351224 2.210543 1.099420 38 H 3.996902 4.269651 2.199396 3.339519 2.177647 39 H 2.434578 3.125592 2.170811 2.821001 2.166355 40 H 4.513964 5.842325 2.784399 4.945254 5.123358 41 H 2.059493 4.589902 5.179979 5.461941 5.729565 21 22 23 24 25 21 C 0.000000 22 C 5.476879 0.000000 23 C 3.153780 2.385538 0.000000 24 C 4.413596 1.410949 1.397749 0.000000 25 C 3.727115 3.512470 2.207049 2.116978 0.000000 26 C 4.516537 2.304623 2.218079 2.662241 4.355581 27 H 7.527697 7.563443 6.783637 7.500036 8.142540 28 H 8.634995 9.199981 8.171427 8.726410 8.588479 29 H 8.873888 11.007026 9.488597 10.458969 10.243048 30 H 3.221131 8.429929 6.047051 7.295650 6.173159 31 H 7.498306 2.043000 4.428474 3.322234 5.261483 32 H 7.004927 2.054176 4.006848 2.632503 4.086219 33 H 3.743046 6.940843 4.994645 6.321209 6.311156 34 H 3.025034 5.146772 3.296419 4.589846 4.889530 35 H 2.189076 5.560242 3.378009 4.201432 2.563285 36 H 3.302941 7.228287 4.995092 6.204492 5.381922 37 H 2.195216 7.107034 4.855312 6.235403 5.774655 38 H 1.092247 5.997508 3.800343 4.905575 4.033024 39 H 1.092007 4.893251 2.728817 4.045913 3.915756 40 H 4.073570 4.546724 3.235207 3.174386 1.083022 41 H 5.012110 3.266330 3.206886 3.749852 5.391645 26 27 28 29 30 26 C 0.000000 27 H 6.252632 0.000000 28 H 8.588108 3.818506 0.000000 29 H 9.715865 4.511973 3.641356 0.000000 30 H 7.339639 8.024892 8.298580 7.588258 0.000000 31 H 3.844202 8.718389 10.442499 12.530359 10.472102 32 H 4.354254 9.086619 10.228281 12.474454 9.891276 33 H 5.173723 4.677183 6.444332 5.725994 3.855636 34 H 3.438486 4.649291 6.613769 6.823484 4.537762 35 H 5.425193 8.055937 8.259241 9.123104 3.739763 36 H 6.139766 5.809243 6.024457 5.827502 2.386017 37 H 5.580166 7.064771 8.406551 7.751098 2.352558 38 H 5.221150 8.617515 9.642132 9.817583 3.428635 39 H 3.641013 7.213847 8.785216 9.040931 4.064905 40 H 5.419234 8.796887 8.834340 10.498789 6.103974 41 H 1.087941 6.023672 8.778341 9.629659 7.659482 31 32 33 34 35 31 H 0.000000 32 H 1.749707 0.000000 33 H 8.789032 8.797986 0.000000 34 H 7.001148 7.027006 1.795788 0.000000 35 H 7.522683 6.571019 5.059615 4.270833 0.000000 36 H 9.203343 8.726278 2.525176 3.057194 3.544768 37 H 9.094275 8.853388 2.479784 2.918607 3.958446 38 H 7.965089 7.378241 4.689796 4.082555 2.405464 39 H 6.867596 6.602187 3.608981 2.591574 3.044856 40 H 6.190671 4.855161 6.824146 5.585903 2.377405 41 H 4.491945 5.272167 5.074770 3.510432 6.211660 36 37 38 39 40 36 H 0.000000 37 H 2.780692 0.000000 38 H 4.118997 2.718564 0.000000 39 H 3.870144 2.420353 1.784160 0.000000 40 H 5.513653 6.107385 4.221748 4.508044 0.000000 41 H 6.465377 5.692917 5.739051 4.035386 6.439439 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.534347 -0.161619 -0.861831 2 15 0 -4.895675 -0.863352 0.672329 3 8 0 -3.567333 0.039803 0.438581 4 8 0 -1.198125 0.393555 -0.202587 5 8 0 -2.302060 -1.737986 -0.891728 6 8 0 -6.136236 0.038418 0.234288 7 8 0 -5.032054 -0.860606 2.272546 8 8 0 1.283766 4.520410 0.026386 9 8 0 1.118377 1.630927 0.988228 10 8 0 -3.018525 0.519389 -2.078001 11 8 0 -4.829215 -2.174704 -0.014066 12 7 0 5.137893 -3.513719 0.367838 13 7 0 3.281327 0.696291 0.843797 14 7 0 4.605703 -0.865466 1.810676 15 7 0 3.765533 -2.690454 -1.316080 16 7 0 2.711044 -0.518713 -1.222472 17 6 0 -0.299364 1.247823 -0.959821 18 6 0 2.495904 1.916865 0.764546 19 6 0 0.298511 2.267624 0.000638 20 6 0 1.212684 3.298184 -0.701071 21 6 0 2.582517 2.636593 -0.591647 22 6 0 4.357956 -2.522918 -0.118918 23 6 0 3.314642 -0.379415 -0.031275 24 6 0 4.143676 -1.319964 0.586603 25 6 0 4.062954 0.319045 1.924037 26 6 0 2.993271 -1.700325 -1.783928 27 1 0 -3.165288 -2.218243 -0.835605 28 1 0 -4.322141 -1.367916 2.702703 29 1 0 -6.062127 0.966203 0.515513 30 1 0 0.398896 4.917716 0.043930 31 1 0 5.261492 -4.354403 -0.174912 32 1 0 5.595770 -3.410062 1.259643 33 1 0 -0.863190 1.748467 -1.752993 34 1 0 0.480276 0.613364 -1.390371 35 1 0 2.858438 2.555143 1.578443 36 1 0 -0.521045 2.770630 0.530564 37 1 0 0.914029 3.477841 -1.743785 38 1 0 3.387510 3.374263 -0.620508 39 1 0 2.724288 1.909764 -1.394206 40 1 0 4.192398 0.986668 2.766925 41 1 0 2.535252 -1.885165 -2.753293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2666657 0.0895061 0.0767466 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2878.3725439151 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74365692 A.U. after 11 cycles Convg = 0.7360D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002254129 RMS 0.000205960 Step number 27 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.00D+00 RLast= 8.53D-02 DXMaxT set to 2.56D-01 Eigenvalues --- 0.00226 0.00327 0.00380 0.00486 0.00747 Eigenvalues --- 0.01289 0.01441 0.01614 0.02114 0.02196 Eigenvalues --- 0.02225 0.02336 0.02353 0.02391 0.02426 Eigenvalues --- 0.02811 0.02891 0.02899 0.03125 0.03470 Eigenvalues --- 0.04140 0.04266 0.04827 0.05032 0.05174 Eigenvalues --- 0.05292 0.05444 0.05479 0.05518 0.05610 Eigenvalues --- 0.05698 0.05981 0.06215 0.06539 0.06660 Eigenvalues --- 0.06981 0.07599 0.08018 0.09322 0.11658 Eigenvalues --- 0.11895 0.13747 0.14036 0.14689 0.14910 Eigenvalues --- 0.15122 0.15795 0.15926 0.15999 0.16000 Eigenvalues --- 0.16006 0.16040 0.16156 0.16327 0.16583 Eigenvalues --- 0.17166 0.17316 0.17659 0.19678 0.20387 Eigenvalues --- 0.21312 0.22277 0.22472 0.23247 0.23653 Eigenvalues --- 0.23866 0.24008 0.24930 0.25003 0.25014 Eigenvalues --- 0.25255 0.25511 0.26178 0.27541 0.28289 Eigenvalues --- 0.29061 0.32556 0.33905 0.34056 0.34264 Eigenvalues --- 0.34277 0.34349 0.34554 0.34671 0.38369 Eigenvalues --- 0.38957 0.39752 0.41583 0.42834 0.43511 Eigenvalues --- 0.44042 0.44482 0.47412 0.50242 0.50799 Eigenvalues --- 0.51104 0.51450 0.52222 0.53427 0.53602 Eigenvalues --- 0.56168 0.56528 0.59565 0.61100 0.61646 Eigenvalues --- 0.64332 0.67362 0.77253 0.77654 0.79466 Eigenvalues --- 0.91368 0.92550 0.93935 0.98223 0.99992 Eigenvalues --- 1.01794 1.056471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.107 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.77098 -1.14193 0.34001 0.22695 -0.13093 DIIS coeff's: -0.01705 -0.02535 0.06667 -0.05187 -0.09159 DIIS coeff's: 0.07218 -0.05378 0.03571 Cosine: 0.822 > 0.500 Length: 1.474 GDIIS step was calculated using 13 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02326739 RMS(Int)= 0.00026063 Iteration 2 RMS(Cart)= 0.00061265 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16138 0.00047 0.00237 0.00009 0.00246 3.16384 R2 3.00479 0.00018 -0.00053 0.00016 -0.00037 3.00442 R3 3.01160 0.00007 -0.00205 0.00020 -0.00185 3.00975 R4 2.78840 -0.00010 0.00019 -0.00006 0.00013 2.78853 R5 3.06743 -0.00012 -0.00006 -0.00033 -0.00039 3.06704 R6 3.01414 -0.00091 0.00070 -0.00055 0.00015 3.01428 R7 3.03494 0.00013 -0.00128 0.00029 -0.00099 3.03395 R8 2.79986 -0.00003 0.00034 -0.00007 0.00027 2.80012 R9 2.74560 -0.00008 -0.00057 -0.00030 -0.00087 2.74473 R10 1.86974 0.00023 0.00083 -0.00006 0.00077 1.87051 R11 1.83738 -0.00032 -0.00022 -0.00029 -0.00051 1.83687 R12 1.83836 -0.00013 -0.00014 -0.00036 -0.00050 1.83786 R13 2.69117 0.00014 -0.00087 -0.00005 -0.00091 2.69026 R14 1.83328 -0.00001 0.00003 -0.00005 -0.00002 1.83326 R15 2.69203 0.00006 -0.00114 0.00015 -0.00098 2.69105 R16 2.70759 0.00005 0.00011 0.00019 0.00029 2.70788 R17 2.55422 0.00005 -0.00018 -0.00006 -0.00025 2.55398 R18 1.90535 -0.00001 -0.00019 -0.00011 -0.00030 1.90505 R19 1.90451 -0.00001 -0.00019 -0.00011 -0.00030 1.90422 R20 2.74692 -0.00014 0.00126 -0.00003 0.00123 2.74815 R21 2.62121 -0.00014 -0.00004 -0.00041 -0.00044 2.62077 R22 2.61860 -0.00005 0.00010 -0.00015 -0.00004 2.61856 R23 2.61738 -0.00011 -0.00005 -0.00023 -0.00030 2.61708 R24 2.47149 0.00006 0.00001 0.00013 0.00013 2.47163 R25 2.54393 0.00000 0.00013 -0.00003 0.00010 2.54403 R26 2.53225 0.00009 -0.00017 0.00016 -0.00001 2.53224 R27 2.53722 0.00001 0.00005 0.00007 0.00013 2.53735 R28 2.52905 -0.00009 0.00006 -0.00007 -0.00001 2.52904 R29 2.87830 0.00011 0.00002 0.00025 0.00027 2.87857 R30 2.06808 0.00004 -0.00005 0.00005 -0.00000 2.06808 R31 2.06642 -0.00001 -0.00002 -0.00002 -0.00004 2.06638 R32 2.90598 -0.00004 -0.00009 0.00004 -0.00003 2.90595 R33 2.07117 0.00001 -0.00005 0.00002 -0.00003 2.07115 R34 2.92154 -0.00010 0.00072 -0.00021 0.00049 2.92203 R35 2.07484 0.00001 -0.00002 -0.00003 -0.00005 2.07479 R36 2.88214 -0.00014 0.00058 -0.00025 0.00033 2.88247 R37 2.07760 -0.00002 0.00013 -0.00001 0.00012 2.07773 R38 2.06405 -0.00001 -0.00002 0.00005 0.00003 2.06408 R39 2.06359 0.00007 -0.00017 0.00010 -0.00006 2.06353 R40 2.66631 0.00003 0.00001 -0.00002 -0.00000 2.66630 R41 2.64136 0.00001 0.00003 0.00008 0.00011 2.64147 R42 2.04661 -0.00002 -0.00012 -0.00013 -0.00025 2.04636 R43 2.05591 -0.00001 -0.00016 -0.00012 -0.00028 2.05563 A1 1.72600 -0.00028 0.00062 0.00011 0.00072 1.72672 A2 1.79638 0.00069 0.00083 0.00015 0.00098 1.79736 A3 1.96330 -0.00022 -0.00167 -0.00016 -0.00183 1.96147 A4 1.80354 -0.00019 0.00031 0.00042 0.00073 1.80427 A5 2.04466 -0.00000 -0.00067 0.00023 -0.00044 2.04422 A6 2.08160 0.00003 0.00079 -0.00061 0.00016 2.08176 A7 1.85706 -0.00009 0.00363 -0.00047 0.00319 1.86025 A8 1.78444 -0.00028 -0.00270 -0.00002 -0.00272 1.78172 A9 1.97038 0.00058 -0.00026 0.00049 0.00027 1.97065 A10 1.77892 0.00006 0.00073 0.00010 0.00088 1.77980 A11 1.99112 -0.00022 -0.00176 -0.00069 -0.00246 1.98866 A12 2.05660 -0.00010 0.00063 0.00053 0.00115 2.05775 A13 2.15346 0.00225 -0.00162 0.00186 0.00024 2.15370 A14 2.10487 0.00019 0.00198 0.00048 0.00246 2.10733 A15 1.93039 0.00021 0.00278 0.00030 0.00308 1.93347 A16 1.98315 -0.00001 -0.00054 0.00034 -0.00020 1.98295 A17 1.95813 0.00013 0.00082 0.00000 0.00082 1.95895 A18 1.89146 -0.00004 0.00055 -0.00028 0.00027 1.89172 A19 1.93467 -0.00004 0.00070 -0.00029 0.00039 1.93506 A20 2.08069 0.00001 0.00001 0.00009 0.00010 2.08079 A21 2.10068 0.00000 -0.00003 -0.00001 -0.00004 2.10064 A22 2.10180 -0.00001 0.00000 -0.00004 -0.00004 2.10176 A23 2.25206 -0.00016 0.00159 -0.00041 0.00108 2.25314 A24 2.18447 0.00012 -0.00174 0.00032 -0.00152 2.18296 A25 1.84121 0.00004 -0.00024 0.00020 -0.00007 1.84113 A26 1.80839 -0.00001 -0.00000 -0.00012 -0.00013 1.80826 A27 2.06252 0.00002 -0.00003 0.00009 0.00006 2.06258 A28 1.94873 -0.00000 0.00022 0.00000 0.00023 1.94896 A29 1.88372 -0.00006 0.00202 0.00058 0.00260 1.88632 A30 1.90500 0.00003 0.00057 -0.00003 0.00054 1.90554 A31 1.88085 -0.00002 -0.00194 -0.00051 -0.00244 1.87840 A32 1.93153 0.00002 -0.00125 0.00016 -0.00109 1.93044 A33 1.93573 0.00004 0.00079 -0.00031 0.00048 1.93621 A34 1.92558 -0.00001 -0.00017 0.00011 -0.00005 1.92552 A35 1.92344 -0.00006 0.00083 -0.00037 0.00046 1.92391 A36 1.86177 -0.00001 0.00082 -0.00035 0.00047 1.86224 A37 1.89668 0.00002 -0.00068 0.00064 -0.00004 1.89663 A38 1.99396 0.00005 -0.00054 -0.00008 -0.00062 1.99334 A39 1.84397 0.00003 -0.00098 0.00035 -0.00063 1.84334 A40 1.94305 -0.00004 0.00053 -0.00014 0.00038 1.94343 A41 1.94092 -0.00009 0.00112 -0.00033 0.00081 1.94173 A42 1.84493 -0.00001 0.00037 -0.00028 0.00006 1.84499 A43 1.87342 0.00004 -0.00124 0.00047 -0.00076 1.87266 A44 1.97383 0.00013 -0.00106 0.00033 -0.00072 1.97311 A45 1.89451 -0.00003 0.00027 -0.00004 0.00022 1.89473 A46 1.93377 -0.00005 0.00052 -0.00015 0.00039 1.93416 A47 1.94955 -0.00005 0.00078 -0.00011 0.00067 1.95022 A48 1.86587 0.00001 0.00063 -0.00011 0.00054 1.86641 A49 1.93669 0.00001 0.00019 0.00010 0.00028 1.93697 A50 1.78172 0.00005 0.00056 -0.00054 -0.00002 1.78170 A51 1.95927 -0.00001 -0.00086 0.00021 -0.00063 1.95863 A52 1.96374 -0.00002 -0.00123 0.00040 -0.00082 1.96293 A53 1.78822 0.00002 0.00138 -0.00041 0.00096 1.78918 A54 1.96157 -0.00003 -0.00048 0.00050 0.00002 1.96160 A55 1.92192 0.00001 0.00029 -0.00034 -0.00006 1.92186 A56 1.94667 0.00005 -0.00100 0.00055 -0.00045 1.94622 A57 1.93114 -0.00004 0.00011 -0.00029 -0.00018 1.93096 A58 1.91178 0.00000 -0.00021 -0.00003 -0.00024 1.91154 A59 2.07483 0.00000 -0.00004 0.00003 -0.00001 2.07483 A60 2.13239 -0.00001 0.00010 -0.00010 -0.00000 2.13239 A61 2.07596 0.00001 -0.00006 0.00007 0.00001 2.07597 A62 2.25154 -0.00006 0.00012 0.00001 0.00012 2.25166 A63 1.83093 -0.00000 0.00022 -0.00014 0.00009 1.83103 A64 2.20064 0.00007 -0.00034 0.00013 -0.00021 2.20043 A65 2.30638 0.00005 -0.00011 0.00003 -0.00007 2.30631 A66 1.94735 0.00001 -0.00012 0.00013 0.00001 1.94736 A67 2.02945 -0.00006 0.00022 -0.00016 0.00006 2.02951 A68 1.99663 -0.00004 0.00013 -0.00009 0.00007 1.99670 A69 2.10169 0.00003 -0.00002 0.00023 0.00020 2.10189 A70 2.18482 0.00001 -0.00011 -0.00015 -0.00027 2.18455 A71 2.24906 -0.00003 -0.00001 -0.00013 -0.00015 2.24891 A72 2.01326 0.00001 0.00015 -0.00004 0.00011 2.01337 A73 2.02086 0.00001 -0.00014 0.00018 0.00004 2.02090 D1 -2.67615 -0.00039 -0.01183 0.00257 -0.00925 -2.68540 D2 -0.82631 -0.00051 -0.01111 0.00308 -0.00806 -0.83437 D3 1.43622 -0.00012 -0.01064 0.00231 -0.00831 1.42791 D4 -2.41854 0.00029 0.00792 -0.00290 0.00502 -2.41351 D5 2.02071 -0.00031 0.00680 -0.00319 0.00362 2.02433 D6 -0.30635 -0.00018 0.00598 -0.00291 0.00307 -0.30327 D7 0.84861 -0.00013 -0.02002 -0.00856 -0.02859 0.82002 D8 2.63854 -0.00028 -0.01904 -0.00828 -0.02731 2.61123 D9 -1.33905 -0.00044 -0.01905 -0.00805 -0.02709 -1.36615 D10 -1.79677 0.00000 0.04071 0.00634 0.04698 -1.74979 D11 2.62738 0.00007 0.03957 0.00639 0.04604 2.67343 D12 0.40019 0.00005 0.04095 0.00544 0.04637 0.44656 D13 -0.71298 0.00022 0.00084 -0.00235 -0.00156 -0.71453 D14 1.15001 -0.00009 -0.00077 -0.00248 -0.00321 1.14680 D15 -2.89731 -0.00031 -0.00047 -0.00217 -0.00264 -2.89995 D16 -1.20527 -0.00032 0.02062 -0.00497 0.01568 -1.18959 D17 -3.12418 -0.00016 0.01731 -0.00450 0.01283 -3.11135 D18 0.96563 0.00014 0.01864 -0.00401 0.01459 0.98022 D19 2.52550 -0.00023 -0.02914 -0.01336 -0.04250 2.48300 D20 0.42526 -0.00023 -0.02916 -0.01388 -0.04304 0.38223 D21 -1.66612 -0.00021 -0.02816 -0.01370 -0.04186 -1.70797 D22 -1.11125 0.00002 0.00442 -0.00111 0.00329 -1.10796 D23 -3.04654 -0.00003 0.00304 -0.00036 0.00270 -3.04384 D24 1.08942 -0.00002 0.00402 -0.00084 0.00319 1.09260 D25 -2.31950 0.00000 0.00362 0.00006 0.00368 -2.31582 D26 -0.14586 0.00002 0.00401 -0.00050 0.00351 -0.14235 D27 1.95081 -0.00002 0.00472 -0.00052 0.00420 1.95501 D28 1.90552 0.00010 -0.00104 -0.00108 -0.00211 1.90340 D29 -0.24301 -0.00000 -0.00065 -0.00112 -0.00175 -0.24476 D30 -2.30784 0.00004 -0.00083 -0.00103 -0.00185 -2.30969 D31 0.00261 -0.00004 -0.00190 -0.00258 -0.00448 -0.00187 D32 -3.13984 -0.00004 -0.00232 -0.00150 -0.00382 3.13952 D33 3.13629 0.00006 0.00236 0.00207 0.00443 3.14072 D34 -0.00616 0.00005 0.00194 0.00315 0.00509 -0.00107 D35 1.21944 0.00003 0.00454 0.00124 0.00579 1.22523 D36 -0.87613 0.00005 0.00324 0.00203 0.00527 -0.87087 D37 -3.01789 0.00005 0.00361 0.00201 0.00562 -3.01227 D38 -1.79355 -0.00004 0.01178 -0.00009 0.01169 -1.78186 D39 2.39406 -0.00001 0.01047 0.00070 0.01117 2.40523 D40 0.25230 -0.00002 0.01085 0.00068 0.01152 0.26382 D41 0.10159 -0.00005 0.00501 -0.00130 0.00371 0.10530 D42 -3.05181 -0.00005 0.00543 -0.00142 0.00401 -3.04780 D43 3.13417 0.00001 -0.00126 -0.00015 -0.00141 3.13276 D44 -0.01924 0.00001 -0.00084 -0.00027 -0.00111 -0.02034 D45 3.06112 0.00000 -0.00531 0.00160 -0.00372 3.05740 D46 -0.08952 0.00005 -0.00543 0.00101 -0.00443 -0.09395 D47 0.02309 -0.00003 0.00036 0.00057 0.00093 0.02402 D48 -3.12755 0.00001 0.00024 -0.00002 0.00021 -3.12733 D49 -3.14029 -0.00002 -0.00040 0.00035 -0.00005 -3.14034 D50 0.00235 -0.00002 -0.00085 0.00039 -0.00046 0.00189 D51 -0.01576 0.00004 0.00029 -0.00059 -0.00030 -0.01606 D52 3.13538 -0.00001 0.00042 0.00004 0.00045 3.13583 D53 3.13932 0.00002 -0.00014 0.00081 0.00067 3.14000 D54 -0.00144 0.00002 0.00027 -0.00023 0.00004 -0.00140 D55 0.00380 -0.00001 -0.00044 0.00053 0.00009 0.00388 D56 -3.13875 0.00001 0.00093 -0.00063 0.00030 -3.13845 D57 3.12860 0.00001 -0.00067 0.00021 -0.00046 3.12814 D58 0.00113 0.00001 -0.00118 0.00035 -0.00082 0.00031 D59 -0.00350 -0.00000 0.00084 -0.00056 0.00028 -0.00322 D60 3.13905 -0.00002 -0.00053 0.00060 0.00007 3.13912 D61 1.13068 -0.00001 -0.00727 0.00229 -0.00497 1.12572 D62 -3.07980 0.00000 -0.00673 0.00193 -0.00481 -3.08461 D63 -0.92642 0.00001 -0.00658 0.00194 -0.00464 -0.93107 D64 -3.06901 -0.00000 -0.00605 0.00270 -0.00334 -3.07235 D65 -0.99630 0.00001 -0.00551 0.00234 -0.00319 -0.99949 D66 1.15707 0.00002 -0.00537 0.00234 -0.00302 1.15405 D67 -0.92589 0.00002 -0.00659 0.00274 -0.00384 -0.92974 D68 1.14681 0.00004 -0.00605 0.00237 -0.00369 1.14312 D69 -2.98300 0.00004 -0.00590 0.00238 -0.00352 -2.98652 D70 0.47454 -0.00002 -0.00566 0.00194 -0.00372 0.47082 D71 2.56616 0.00003 -0.00626 0.00259 -0.00367 2.56249 D72 -1.58043 0.00002 -0.00665 0.00265 -0.00400 -1.58443 D73 2.60428 -0.00007 -0.00435 0.00117 -0.00319 2.60109 D74 -1.58728 -0.00002 -0.00496 0.00181 -0.00314 -1.59042 D75 0.54931 -0.00003 -0.00535 0.00187 -0.00347 0.54584 D76 -1.59200 -0.00002 -0.00562 0.00146 -0.00416 -1.59617 D77 0.49962 0.00003 -0.00622 0.00211 -0.00411 0.49550 D78 2.63621 0.00002 -0.00661 0.00217 -0.00444 2.63176 D79 -1.45947 -0.00002 -0.00456 0.00275 -0.00180 -1.46127 D80 0.52863 0.00001 -0.00322 0.00230 -0.00092 0.52772 D81 2.63548 0.00001 -0.00476 0.00255 -0.00221 2.63327 D82 2.69622 0.00002 -0.00558 0.00315 -0.00242 2.69380 D83 -1.59886 0.00005 -0.00423 0.00269 -0.00153 -1.60040 D84 0.50799 0.00005 -0.00577 0.00295 -0.00283 0.50516 D85 0.56467 0.00000 -0.00556 0.00308 -0.00248 0.56219 D86 2.55277 0.00003 -0.00421 0.00262 -0.00159 2.55117 D87 -1.62357 0.00003 -0.00575 0.00287 -0.00289 -1.62646 D88 1.45415 -0.00003 0.00666 -0.00294 0.00372 1.45787 D89 -0.64783 -0.00003 0.00691 -0.00355 0.00335 -0.64448 D90 -2.78063 -0.00003 0.00778 -0.00369 0.00409 -2.77654 D91 -0.59498 -0.00001 0.00529 -0.00253 0.00276 -0.59222 D92 -2.69696 -0.00000 0.00554 -0.00314 0.00239 -2.69457 D93 1.45342 -0.00000 0.00641 -0.00328 0.00314 1.45656 D94 -2.69872 -0.00002 0.00657 -0.00265 0.00393 -2.69479 D95 1.48249 -0.00002 0.00682 -0.00326 0.00356 1.48605 D96 -0.65031 -0.00002 0.00769 -0.00339 0.00430 -0.64601 D97 0.00146 -0.00002 -0.00062 -0.00096 -0.00159 -0.00012 D98 -3.14121 -0.00001 -0.00015 -0.00101 -0.00116 3.14082 D99 -3.14099 -0.00002 -0.00105 0.00012 -0.00093 3.14127 D100 -0.00047 -0.00002 -0.00057 0.00007 -0.00050 -0.00098 D101 0.01112 0.00001 0.00108 -0.00007 0.00101 0.01213 D102 -3.12961 -0.00000 0.00070 -0.00003 0.00067 -3.12894 D103 3.14136 0.00001 0.00149 -0.00019 0.00130 -3.14053 D104 0.00062 0.00000 0.00111 -0.00015 0.00097 0.00159 Item Value Threshold Converged? Maximum Force 0.002254 0.002500 YES RMS Force 0.000206 0.001667 YES Maximum Displacement 0.114391 0.010000 NO RMS Displacement 0.023275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903214 0.000000 3 O 1.674232 1.623007 0.000000 4 O 1.589871 4.005648 2.481422 0.000000 5 O 1.592691 3.158744 2.556891 2.497208 0.000000 6 O 3.748442 1.595089 2.579981 4.963302 4.349833 7 O 4.078403 1.605495 2.510544 4.749233 4.306419 8 O 6.089172 8.194039 6.593240 4.823960 7.272099 9 O 4.466362 6.499380 4.952648 2.884320 5.181353 10 O 1.475624 3.600727 2.619568 2.616189 2.648157 11 O 3.180947 1.481762 2.588851 4.453928 2.717916 12 N 8.487918 10.394140 9.393169 7.453569 7.809374 13 N 6.129749 8.316844 6.870752 4.604232 6.373707 14 N 7.662146 9.551933 8.304139 6.255469 7.511855 15 N 6.843866 9.106645 8.031848 5.945608 6.220438 16 N 5.307171 7.875458 6.532461 4.146204 5.226557 17 C 2.645386 5.315904 3.754500 1.452450 3.598413 18 C 5.681288 7.881398 6.331754 4.109205 6.283846 19 C 3.819639 6.084830 4.464559 2.408959 4.865095 20 C 5.094069 7.502667 5.881878 3.808809 6.148858 21 C 5.841011 8.343805 6.741294 4.412720 6.584954 22 C 7.351453 9.450316 8.343458 6.266437 6.808712 23 C 5.933937 8.262887 6.904036 4.577598 5.893068 24 C 6.949332 9.053036 7.815863 5.654677 6.677745 25 C 7.177676 9.098674 7.742180 5.661638 7.294807 26 C 5.856924 8.345440 7.164157 4.948088 5.434184 27 H 2.152912 2.661268 2.615374 3.326003 0.989830 28 H 4.183955 2.169197 2.760025 4.632669 4.195861 29 H 3.925395 2.175168 2.666664 4.944424 4.818232 30 H 5.909669 7.831038 6.273401 4.806691 7.234212 31 H 8.907520 10.792258 9.876351 8.004538 8.093318 32 H 9.024971 10.809867 9.803144 7.905509 8.405774 33 H 2.683938 5.384166 3.885035 2.086071 3.852424 34 H 3.175394 5.957621 4.486443 2.065688 3.695979 35 H 6.509595 8.498781 6.964390 4.929536 7.181330 36 H 3.796481 5.659735 4.064674 2.583091 5.048646 37 H 5.082458 7.635659 6.049848 4.043240 6.181062 38 H 6.902546 9.381385 7.769613 5.484829 7.674391 39 H 5.690213 8.371806 6.812325 4.371071 6.257106 40 H 7.720426 9.471099 8.109778 6.167817 7.967074 41 H 5.735085 8.302778 7.188591 5.071979 5.251859 6 7 8 9 10 6 O 0.000000 7 O 2.486890 0.000000 8 O 8.625649 8.568211 0.000000 9 O 7.434568 6.744880 3.051551 0.000000 10 O 3.869327 4.979613 6.201026 5.255758 0.000000 11 O 2.580352 2.645685 9.052217 7.123542 3.872782 12 N 11.823951 10.703886 8.920100 6.558566 9.471480 13 N 9.438818 8.573573 4.395178 2.361162 6.959136 14 N 10.868562 9.637473 6.580248 4.362725 8.686316 15 N 10.408281 9.720073 7.743501 5.572336 7.611050 16 N 8.996734 8.538149 5.383425 3.479373 5.940090 17 C 6.065185 6.114476 3.766127 2.440521 3.030590 18 C 8.820504 8.151060 2.969041 1.424042 6.355834 19 C 6.782195 6.572403 2.459337 1.432949 4.263737 20 C 8.061266 8.056692 1.423625 2.375751 5.225619 21 C 9.109604 8.847173 2.370357 2.377192 6.170326 22 C 10.812777 9.856901 7.688528 5.384922 8.266603 23 C 9.459060 8.687782 5.306136 3.151060 6.750605 24 C 10.366287 9.350502 6.530381 4.245493 7.893926 25 C 10.308770 9.158077 5.389076 3.351168 8.141053 26 C 9.535445 9.080373 6.699461 4.730091 6.486474 27 H 3.852806 3.891459 8.113798 6.052023 3.022211 28 H 3.371069 0.972555 8.532266 6.430185 5.304810 29 H 0.972031 2.734988 8.122306 7.190696 3.965927 30 H 8.105776 8.202930 0.970118 3.494736 5.905862 31 H 12.231146 11.172058 9.729744 7.372445 9.851739 32 H 12.261335 10.983275 9.114829 6.745289 10.077226 33 H 5.873952 6.362221 3.929591 3.384794 2.494421 34 H 6.834322 6.800042 4.231382 2.667732 3.597386 35 H 9.400242 8.603261 2.966063 2.056288 7.202284 36 H 6.208440 6.022501 2.564305 2.047989 4.207937 37 H 8.063129 8.377160 2.087208 3.303728 4.915547 38 H 10.097773 9.845469 2.480515 3.281778 7.160945 39 H 9.188259 9.020989 3.302160 2.888572 5.968645 40 H 10.631452 9.385248 5.342520 3.600998 8.691142 41 H 9.411223 9.205694 7.091197 5.336070 6.177501 11 12 13 14 15 11 O 0.000000 12 N 10.089252 0.000000 13 N 8.650227 4.625567 0.000000 14 N 9.693501 3.062134 2.264579 0.000000 15 N 8.758285 2.323013 4.045842 3.716472 0.000000 16 N 7.857653 4.169777 2.463844 3.592958 2.415929 17 C 5.764274 7.343756 4.044821 6.009484 5.671754 18 C 8.423436 6.052733 1.454258 3.645192 5.213597 19 C 6.777379 7.546532 3.474660 5.621165 6.193374 20 C 8.178703 7.933395 3.665780 5.929952 6.537354 21 C 8.861183 6.729661 2.512712 4.706853 5.503448 22 C 9.224284 1.351506 3.528259 2.555562 1.346245 23 C 8.361503 3.647888 1.386850 2.301203 2.682473 24 C 9.048566 2.418330 2.207898 1.384901 2.375224 25 C 9.425149 4.273811 1.385682 1.307929 4.431998 26 C 8.091372 3.538000 3.568135 4.027163 1.340005 27 H 1.857611 8.544698 7.300757 8.350358 7.032587 28 H 2.885317 10.004168 8.091870 8.975745 9.177437 29 H 3.414054 12.059352 9.325280 10.869357 10.657259 30 H 8.789935 9.678342 5.176423 7.369333 8.429708 31 H 10.357065 1.008109 5.519532 4.067181 2.511674 32 H 10.584934 1.007669 4.731761 2.785173 3.240462 33 H 5.852789 8.254959 5.001582 7.026007 6.429196 34 H 6.176302 6.463589 3.582586 5.422062 4.660861 35 H 9.155092 6.594474 2.043083 3.847796 6.059496 36 H 6.561077 8.456520 4.342592 6.409576 7.186564 37 H 8.245164 8.432240 4.474091 6.716025 6.802245 38 H 9.937747 7.178723 3.055365 5.043745 6.115161 39 H 8.716575 6.192012 2.604651 4.639811 4.714524 40 H 9.931388 5.186362 2.147731 2.124803 5.510998 41 H 7.937723 4.377929 4.489780 5.114173 2.056073 16 17 18 19 20 16 N 0.000000 17 C 3.505905 0.000000 18 C 3.152337 3.351395 0.000000 19 C 3.888050 1.523273 2.352703 0.000000 20 C 4.131553 2.560434 2.389081 1.546273 0.000000 21 C 3.216858 3.220972 1.537764 2.388543 1.525336 22 C 2.818967 6.048240 4.895716 6.279687 6.641108 23 C 1.342708 4.070305 2.565521 4.014000 4.287610 24 C 2.442765 5.355540 3.637122 5.289851 5.618872 25 C 3.525464 5.304369 2.520105 4.650517 4.888691 26 C 1.338311 4.500465 4.454274 5.121794 5.413426 27 H 6.187028 4.502335 7.208536 5.727662 7.044560 28 H 8.139283 6.045892 7.799057 6.458577 7.986560 29 H 9.071169 5.937724 8.578123 6.476160 7.696458 30 H 6.041319 3.866380 3.733629 2.651523 1.959375 31 H 4.723604 7.927885 6.918644 8.275394 8.672501 32 H 4.779056 7.826752 6.183237 7.862562 8.249224 33 H 4.270752 1.094380 4.201470 2.165969 2.795900 34 H 2.512908 1.093480 3.226229 2.169439 2.865258 35 H 4.161527 4.258068 1.096003 3.022593 2.911523 36 H 4.939377 2.142540 3.144222 1.097931 2.191618 37 H 4.405718 2.655128 3.351046 2.210370 1.099485 38 H 3.992078 4.270379 2.199411 3.339201 2.177492 39 H 2.428434 3.128364 2.170730 2.822848 2.166355 40 H 4.513773 5.834237 2.783422 4.939630 5.125115 41 H 2.059393 4.598058 5.181594 5.467752 5.726789 21 22 23 24 25 21 C 0.000000 22 C 5.477133 0.000000 23 C 3.152609 2.385629 0.000000 24 C 4.414463 1.410947 1.397808 0.000000 25 C 3.729737 3.512299 2.206783 2.116799 0.000000 26 C 4.513799 2.304704 2.218303 2.662373 4.355513 27 H 7.544255 7.619913 6.828367 7.544192 8.165028 28 H 8.627959 9.230115 8.190082 8.739161 8.568460 29 H 8.840584 11.004472 9.476771 10.443349 10.203972 30 H 3.221300 8.430607 6.047924 7.297184 6.176637 31 H 7.499123 2.042810 4.428375 3.322019 5.261122 32 H 7.007033 2.053909 4.006673 2.632265 4.085982 33 H 3.745197 6.938948 4.994848 6.318435 6.306123 34 H 3.025353 5.144984 3.296527 4.587137 4.884872 35 H 2.189323 5.560063 3.377948 4.201237 2.562973 36 H 3.302980 7.228025 4.996710 6.203083 5.377104 37 H 2.194844 7.101991 4.850608 6.231659 5.773947 38 H 1.092265 5.999538 3.799757 4.908769 4.039675 39 H 1.091973 4.892276 2.725980 4.045563 3.917155 40 H 4.077188 4.546354 3.234864 3.174027 1.082890 41 H 5.008262 3.266312 3.206947 3.749838 5.391421 26 27 28 29 30 26 C 0.000000 27 H 6.323211 0.000000 28 H 8.642749 3.857094 0.000000 29 H 9.732360 4.484727 3.637765 0.000000 30 H 7.338561 8.007205 8.265091 7.529164 0.000000 31 H 3.844117 8.778044 10.477316 12.532300 10.472424 32 H 4.354065 9.131549 10.238467 12.458325 9.892777 33 H 5.178123 4.668817 6.452913 5.707700 3.851786 34 H 3.443015 4.671482 6.636219 6.815407 4.535071 35 H 5.425467 8.070014 8.235321 9.080456 3.746407 36 H 6.145156 5.794649 5.999670 5.780106 2.385196 37 H 5.572459 7.061502 8.399910 7.717758 2.353725 38 H 5.217278 8.633768 9.629873 9.779332 3.428164 39 H 3.636300 7.240428 8.792470 9.019811 4.064547 40 H 5.419077 8.809618 8.797115 10.447956 6.108777 41 H 1.087793 6.104383 8.848290 9.659875 7.657310 31 32 33 34 35 31 H 0.000000 32 H 1.749415 0.000000 33 H 8.785553 8.792119 0.000000 34 H 6.998106 7.021859 1.795735 0.000000 35 H 7.522236 6.570499 5.061208 4.271969 0.000000 36 H 9.201493 8.721741 2.523407 3.057799 3.546996 37 H 9.089031 8.849800 2.479097 2.913117 3.961342 38 H 7.968468 7.384324 4.692002 4.082994 2.405001 39 H 6.867429 6.603348 3.613662 2.593531 3.044228 40 H 6.190064 4.854677 6.817994 5.580496 2.377112 41 H 4.491864 5.271887 5.082319 3.517920 6.211892 36 37 38 39 40 36 H 0.000000 37 H 2.781852 0.000000 38 H 4.118038 2.719180 0.000000 39 H 3.871726 2.418480 1.783997 0.000000 40 H 5.506892 6.108498 4.230397 4.510387 0.000000 41 H 6.472915 5.683865 5.732972 4.029521 6.439141 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.543682 -0.163120 -0.873034 2 15 0 -4.890166 -0.873914 0.681778 3 8 0 -3.550076 0.012728 0.453352 4 8 0 -1.188693 0.359200 -0.225827 5 8 0 -2.329994 -1.739358 -0.953518 6 8 0 -6.120346 0.035860 0.230914 7 8 0 -5.033939 -0.859947 2.280761 8 8 0 1.249151 4.513870 0.031511 9 8 0 1.103941 1.619818 0.988246 10 8 0 -3.045081 0.558577 -2.058453 11 8 0 -4.834253 -2.189410 0.002099 12 7 0 5.163447 -3.494321 0.371161 13 7 0 3.274521 0.700486 0.852229 14 7 0 4.592849 -0.861566 1.827073 15 7 0 3.809631 -2.666938 -1.325603 16 7 0 2.740542 -0.502512 -1.230603 17 6 0 -0.296678 1.229458 -0.971863 18 6 0 2.480262 1.916190 0.774233 19 6 0 0.285431 2.251498 -0.003905 20 6 0 1.195469 3.291918 -0.696953 21 6 0 2.570689 2.642867 -0.577981 22 6 0 4.383837 -2.505007 -0.118772 23 6 0 3.326472 -0.368347 -0.029957 24 6 0 4.151977 -1.308884 0.592777 25 6 0 4.041592 0.319000 1.941349 26 6 0 3.037980 -1.678017 -1.796990 27 1 0 -3.193565 -2.215598 -0.868634 28 1 0 -4.324548 -1.360947 2.718513 29 1 0 -6.040707 0.963930 0.508742 30 1 0 0.359952 4.901526 0.044819 31 1 0 5.297372 -4.331320 -0.174532 32 1 0 5.604722 -3.396309 1.271754 33 1 0 -0.861667 1.728549 -1.765187 34 1 0 0.491574 0.605417 -1.401899 35 1 0 2.833639 2.552553 1.593616 36 1 0 -0.542072 2.745635 0.521946 37 1 0 0.903479 3.469136 -1.742039 38 1 0 3.368516 3.388622 -0.597029 39 1 0 2.726508 1.921128 -1.382480 40 1 0 4.154899 0.980621 2.791095 41 1 0 2.594835 -1.858228 -2.773945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2669455 0.0892483 0.0767263 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2877.6594726373 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74369994 A.U. after 11 cycles Convg = 0.6870D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001073494 RMS 0.000144636 Step number 28 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.78D+00 RLast= 1.28D-01 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00189 0.00332 0.00367 0.00470 0.00575 Eigenvalues --- 0.01288 0.01448 0.01573 0.02112 0.02196 Eigenvalues --- 0.02226 0.02335 0.02362 0.02399 0.02433 Eigenvalues --- 0.02858 0.02890 0.02899 0.03141 0.03533 Eigenvalues --- 0.04148 0.04268 0.04827 0.05033 0.05196 Eigenvalues --- 0.05289 0.05444 0.05468 0.05516 0.05587 Eigenvalues --- 0.05704 0.05975 0.06191 0.06554 0.06679 Eigenvalues --- 0.06975 0.07597 0.08022 0.09337 0.11664 Eigenvalues --- 0.11905 0.13765 0.14069 0.14771 0.14950 Eigenvalues --- 0.15117 0.15809 0.15916 0.15999 0.16000 Eigenvalues --- 0.16006 0.16040 0.16158 0.16374 0.16670 Eigenvalues --- 0.17140 0.17282 0.18254 0.19673 0.20294 Eigenvalues --- 0.21383 0.22313 0.22444 0.23094 0.23618 Eigenvalues --- 0.23755 0.24004 0.24934 0.25007 0.25043 Eigenvalues --- 0.25264 0.25680 0.26579 0.27565 0.28369 Eigenvalues --- 0.29326 0.32920 0.33910 0.34061 0.34264 Eigenvalues --- 0.34287 0.34352 0.34555 0.34736 0.38648 Eigenvalues --- 0.39008 0.39755 0.41647 0.43156 0.44023 Eigenvalues --- 0.44344 0.45574 0.47151 0.50239 0.50813 Eigenvalues --- 0.51108 0.51469 0.52171 0.53455 0.53701 Eigenvalues --- 0.56263 0.56561 0.59264 0.61100 0.61499 Eigenvalues --- 0.63658 0.66198 0.76944 0.77362 0.79672 Eigenvalues --- 0.92482 0.92574 0.94970 0.98199 1.00486 Eigenvalues --- 1.01177 1.044101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.468 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.91651 -0.94527 0.03290 -0.07796 -0.14746 DIIS coeff's: 0.09079 -0.01568 0.03252 0.08866 -0.05828 DIIS coeff's: 0.08329 Cosine: 0.649 > 0.500 Length: 1.820 GDIIS step was calculated using 11 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04367387 RMS(Int)= 0.00060411 Iteration 2 RMS(Cart)= 0.00119009 RMS(Int)= 0.00001879 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001879 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16384 -0.00031 -0.00098 -0.00042 -0.00140 3.16244 R2 3.00442 0.00023 0.00024 -0.00008 0.00017 3.00459 R3 3.00975 0.00050 0.00133 -0.00003 0.00130 3.01105 R4 2.78853 -0.00003 -0.00031 0.00006 -0.00024 2.78828 R5 3.06704 -0.00036 -0.00063 -0.00045 -0.00108 3.06596 R6 3.01428 -0.00089 -0.00103 -0.00056 -0.00159 3.01269 R7 3.03395 0.00033 0.00054 -0.00015 0.00039 3.03434 R8 2.80012 -0.00009 0.00006 -0.00003 0.00003 2.80016 R9 2.74473 0.00006 -0.00096 0.00001 -0.00095 2.74378 R10 1.87051 0.00014 -0.00028 0.00015 -0.00013 1.87038 R11 1.83687 -0.00003 -0.00089 0.00022 -0.00068 1.83620 R12 1.83786 0.00011 -0.00090 0.00022 -0.00067 1.83719 R13 2.69026 0.00035 -0.00130 0.00076 -0.00054 2.68972 R14 1.83326 0.00001 -0.00004 0.00005 0.00002 1.83328 R15 2.69105 0.00020 -0.00135 0.00052 -0.00083 2.69022 R16 2.70788 -0.00005 0.00041 -0.00015 0.00026 2.70814 R17 2.55398 0.00017 -0.00031 0.00024 -0.00007 2.55390 R18 1.90505 0.00014 -0.00048 0.00024 -0.00024 1.90481 R19 1.90422 0.00013 -0.00046 0.00023 -0.00023 1.90399 R20 2.74815 -0.00036 0.00174 -0.00045 0.00128 2.74943 R21 2.62077 0.00003 -0.00087 0.00044 -0.00044 2.62032 R22 2.61856 -0.00001 -0.00035 0.00007 -0.00029 2.61827 R23 2.61708 0.00001 -0.00063 0.00010 -0.00052 2.61656 R24 2.47163 0.00002 0.00034 0.00001 0.00035 2.47197 R25 2.54403 -0.00004 0.00006 -0.00016 -0.00009 2.54394 R26 2.53224 0.00008 0.00017 -0.00008 0.00009 2.53234 R27 2.53735 -0.00001 0.00023 -0.00002 0.00021 2.53757 R28 2.52904 -0.00010 -0.00013 -0.00005 -0.00018 2.52886 R29 2.87857 0.00008 0.00050 -0.00018 0.00031 2.87888 R30 2.06808 0.00005 0.00004 0.00010 0.00014 2.06822 R31 2.06638 0.00001 0.00001 -0.00004 -0.00002 2.06635 R32 2.90595 -0.00006 -0.00008 -0.00001 -0.00009 2.90587 R33 2.07115 0.00001 -0.00001 -0.00001 -0.00002 2.07113 R34 2.92203 -0.00017 0.00069 -0.00046 0.00023 2.92226 R35 2.07479 0.00002 -0.00013 0.00007 -0.00007 2.07472 R36 2.88247 -0.00018 0.00046 -0.00024 0.00021 2.88268 R37 2.07773 -0.00003 0.00011 -0.00004 0.00007 2.07779 R38 2.06408 -0.00002 0.00001 -0.00003 -0.00002 2.06406 R39 2.06353 0.00006 -0.00000 -0.00006 -0.00006 2.06347 R40 2.66630 0.00005 0.00004 0.00021 0.00025 2.66655 R41 2.64147 -0.00002 0.00023 -0.00003 0.00021 2.64168 R42 2.04636 0.00007 -0.00040 0.00019 -0.00021 2.04615 R43 2.05563 0.00009 -0.00047 0.00024 -0.00023 2.05540 A1 1.72672 -0.00020 0.00051 -0.00112 -0.00062 1.72610 A2 1.79736 0.00006 0.00141 -0.00043 0.00098 1.79834 A3 1.96147 0.00004 0.00010 0.00104 0.00114 1.96261 A4 1.80427 0.00003 0.00095 0.00079 0.00175 1.80602 A5 2.04422 -0.00004 -0.00003 -0.00056 -0.00058 2.04364 A6 2.08176 0.00008 -0.00232 0.00007 -0.00224 2.07952 A7 1.86025 -0.00009 -0.00339 0.00031 -0.00310 1.85715 A8 1.78172 -0.00001 0.00134 0.00090 0.00222 1.78394 A9 1.97065 0.00005 0.00144 -0.00122 0.00020 1.97084 A10 1.77980 -0.00000 0.00267 -0.00065 0.00196 1.78176 A11 1.98866 0.00000 0.00088 0.00031 0.00119 1.98985 A12 2.05775 0.00004 -0.00293 0.00046 -0.00245 2.05531 A13 2.15370 0.00107 0.00145 0.00175 0.00320 2.15689 A14 2.10733 0.00016 -0.00042 0.00107 0.00065 2.10799 A15 1.93347 0.00031 0.00237 0.00145 0.00382 1.93728 A16 1.98295 0.00009 0.00064 0.00089 0.00153 1.98448 A17 1.95895 0.00007 -0.00138 0.00022 -0.00116 1.95779 A18 1.89172 -0.00005 0.00040 0.00004 0.00044 1.89216 A19 1.93506 -0.00010 0.00038 -0.00012 0.00038 1.93545 A20 2.08079 -0.00000 0.00022 -0.00008 0.00009 2.08088 A21 2.10064 0.00001 -0.00012 0.00006 -0.00011 2.10053 A22 2.10176 -0.00001 -0.00008 0.00002 -0.00012 2.10164 A23 2.25314 -0.00030 0.00104 -0.00001 0.00112 2.25426 A24 2.18296 0.00027 -0.00114 0.00025 -0.00080 2.18216 A25 1.84113 0.00004 0.00014 -0.00012 0.00005 1.84119 A26 1.80826 0.00004 -0.00014 0.00030 0.00016 1.80842 A27 2.06258 -0.00000 0.00012 -0.00023 -0.00011 2.06247 A28 1.94896 -0.00005 0.00030 -0.00004 0.00026 1.94922 A29 1.88632 -0.00015 0.00197 0.00010 0.00207 1.88839 A30 1.90554 0.00004 0.00006 0.00020 0.00026 1.90580 A31 1.87840 0.00003 -0.00142 -0.00066 -0.00208 1.87632 A32 1.93044 0.00006 -0.00126 -0.00003 -0.00129 1.92915 A33 1.93621 0.00004 0.00036 -0.00019 0.00017 1.93638 A34 1.92552 -0.00001 0.00032 0.00056 0.00088 1.92640 A35 1.92391 -0.00012 0.00034 -0.00025 0.00007 1.92398 A36 1.86224 -0.00001 0.00040 0.00009 0.00053 1.86277 A37 1.89663 0.00004 0.00035 -0.00038 -0.00004 1.89659 A38 1.99334 0.00012 -0.00037 0.00059 0.00021 1.99355 A39 1.84334 0.00005 -0.00082 0.00020 -0.00061 1.84273 A40 1.94343 -0.00007 0.00013 -0.00031 -0.00018 1.94324 A41 1.94173 -0.00018 0.00105 -0.00096 0.00008 1.94181 A42 1.84499 0.00003 -0.00019 0.00005 -0.00010 1.84489 A43 1.87266 0.00005 -0.00085 0.00038 -0.00048 1.87218 A44 1.97311 0.00019 -0.00065 0.00071 0.00004 1.97314 A45 1.89473 -0.00001 -0.00007 0.00002 -0.00004 1.89469 A46 1.93416 -0.00009 0.00070 -0.00021 0.00048 1.93464 A47 1.95022 -0.00008 0.00073 -0.00050 0.00022 1.95044 A48 1.86641 0.00004 0.00042 0.00001 0.00042 1.86683 A49 1.93697 0.00001 0.00023 -0.00031 -0.00007 1.93690 A50 1.78170 0.00008 -0.00012 0.00048 0.00040 1.78210 A51 1.95863 0.00001 -0.00067 0.00030 -0.00038 1.95825 A52 1.96293 -0.00005 -0.00058 0.00006 -0.00053 1.96240 A53 1.78918 -0.00000 0.00061 -0.00007 0.00059 1.78976 A54 1.96160 -0.00005 0.00038 -0.00034 0.00002 1.96162 A55 1.92186 0.00003 -0.00029 0.00023 -0.00006 1.92180 A56 1.94622 0.00008 0.00014 0.00012 0.00023 1.94645 A57 1.93096 -0.00007 -0.00038 0.00004 -0.00035 1.93062 A58 1.91154 -0.00000 -0.00042 0.00003 -0.00038 1.91116 A59 2.07483 0.00000 0.00010 -0.00012 -0.00002 2.07480 A60 2.13239 -0.00001 -0.00013 0.00005 -0.00008 2.13231 A61 2.07597 0.00000 0.00003 0.00007 0.00010 2.07607 A62 2.25166 -0.00007 0.00020 -0.00002 0.00019 2.25185 A63 1.83103 -0.00002 0.00003 0.00016 0.00018 1.83120 A64 2.20043 0.00009 -0.00022 -0.00014 -0.00035 2.20008 A65 2.30631 0.00007 -0.00003 0.00019 0.00016 2.30648 A66 1.94736 -0.00000 0.00002 -0.00024 -0.00021 1.94715 A67 2.02951 -0.00006 0.00000 0.00005 0.00005 2.02956 A68 1.99670 -0.00005 -0.00005 -0.00007 -0.00015 1.99655 A69 2.10189 0.00001 0.00047 -0.00021 0.00027 2.10216 A70 2.18455 0.00004 -0.00042 0.00030 -0.00011 2.18445 A71 2.24891 0.00002 -0.00024 0.00029 0.00005 2.24896 A72 2.01337 -0.00002 0.00018 -0.00023 -0.00005 2.01332 A73 2.02090 -0.00001 0.00006 -0.00006 -0.00000 2.02090 D1 -2.68540 -0.00032 0.02098 0.00128 0.02226 -2.66314 D2 -0.83437 -0.00033 0.02245 0.00169 0.02415 -0.81022 D3 1.42791 -0.00016 0.02066 0.00213 0.02278 1.45068 D4 -2.41351 0.00003 -0.02202 -0.00222 -0.02424 -2.43775 D5 2.02433 0.00002 -0.02388 -0.00162 -0.02550 1.99883 D6 -0.30327 -0.00008 -0.02155 -0.00199 -0.02355 -0.32682 D7 0.82002 -0.00014 -0.01136 -0.00704 -0.01840 0.80162 D8 2.61123 -0.00033 -0.01013 -0.00814 -0.01826 2.59297 D9 -1.36615 -0.00030 -0.01110 -0.00811 -0.01923 -1.38538 D10 -1.74979 -0.00015 -0.01781 0.00392 -0.01383 -1.76362 D11 2.67343 -0.00012 -0.01994 0.00420 -0.01582 2.65760 D12 0.44656 -0.00018 -0.01822 0.00373 -0.01446 0.43210 D13 -0.71453 -0.00004 -0.00761 -0.00229 -0.00989 -0.72443 D14 1.14680 -0.00008 -0.00628 -0.00145 -0.00771 1.13909 D15 -2.89995 -0.00003 -0.00744 -0.00116 -0.00861 -2.90857 D16 -1.18959 -0.00020 -0.03198 -0.00323 -0.03523 -1.22482 D17 -3.11135 -0.00010 -0.02959 -0.00363 -0.03321 3.13863 D18 0.98022 -0.00012 -0.03097 -0.00381 -0.03475 0.94547 D19 2.48300 -0.00021 -0.01998 -0.01501 -0.03499 2.44801 D20 0.38223 -0.00021 -0.01967 -0.01515 -0.03482 0.34741 D21 -1.70797 -0.00024 -0.01925 -0.01556 -0.03481 -1.74278 D22 -1.10796 0.00001 0.00383 -0.00121 0.00264 -1.10532 D23 -3.04384 -0.00007 0.00339 -0.00153 0.00184 -3.04200 D24 1.09260 -0.00003 0.00368 -0.00142 0.00226 1.09486 D25 -2.31582 -0.00002 0.00226 -0.00025 0.00202 -2.31380 D26 -0.14235 0.00004 0.00229 0.00039 0.00267 -0.13967 D27 1.95501 -0.00003 0.00286 -0.00014 0.00273 1.95774 D28 1.90340 0.00013 -0.00129 0.00035 -0.00094 1.90246 D29 -0.24476 -0.00002 -0.00100 0.00002 -0.00097 -0.24573 D30 -2.30969 0.00004 -0.00130 0.00006 -0.00124 -2.31094 D31 -0.00187 -0.00004 -0.00480 -0.00258 -0.00738 -0.00925 D32 3.13952 -0.00006 -0.00395 -0.00372 -0.00767 3.13185 D33 3.14072 0.00007 0.00536 0.00382 0.00918 -3.13329 D34 -0.00107 0.00006 0.00621 0.00268 0.00889 0.00782 D35 1.22523 -0.00003 0.00610 -0.00097 0.00515 1.23037 D36 -0.87087 0.00000 0.00558 -0.00131 0.00426 -0.86661 D37 -3.01227 -0.00001 0.00622 -0.00143 0.00479 -3.00748 D38 -1.78186 -0.00010 0.00314 -0.00227 0.00089 -1.78097 D39 2.40523 -0.00007 0.00263 -0.00261 0.00000 2.40523 D40 0.26382 -0.00008 0.00326 -0.00273 0.00054 0.26436 D41 0.10530 -0.00008 -0.00326 -0.00118 -0.00445 0.10085 D42 -3.04780 -0.00006 -0.00242 -0.00075 -0.00318 -3.05098 D43 3.13276 -0.00000 -0.00086 -0.00005 -0.00091 3.13185 D44 -0.02034 0.00002 -0.00002 0.00038 0.00036 -0.01998 D45 3.05740 -0.00000 0.00253 -0.00057 0.00195 3.05935 D46 -0.09395 0.00005 0.00272 0.00115 0.00386 -0.09009 D47 0.02402 -0.00003 0.00005 -0.00161 -0.00157 0.02245 D48 -3.12733 0.00002 0.00024 0.00010 0.00035 -3.12699 D49 -3.14034 0.00000 0.00051 -0.00041 0.00010 -3.14024 D50 0.00189 -0.00000 0.00004 -0.00176 -0.00171 0.00017 D51 -0.01606 0.00002 -0.00005 0.00206 0.00201 -0.01405 D52 3.13583 -0.00003 -0.00026 0.00025 -0.00001 3.13582 D53 3.14000 0.00000 0.00101 -0.00026 0.00075 3.14075 D54 -0.00140 0.00002 0.00019 0.00084 0.00103 -0.00037 D55 0.00388 -0.00000 0.00011 -0.00122 -0.00110 0.00278 D56 -3.13845 0.00001 -0.00039 0.00111 0.00072 -3.13773 D57 3.12814 0.00004 0.00087 0.00016 0.00103 3.12917 D58 0.00031 0.00001 -0.00014 -0.00035 -0.00049 -0.00019 D59 -0.00322 -0.00001 -0.00014 0.00092 0.00078 -0.00244 D60 3.13912 -0.00002 0.00036 -0.00141 -0.00105 3.13807 D61 1.12572 -0.00003 -0.00369 0.00040 -0.00330 1.12241 D62 -3.08461 0.00002 -0.00364 0.00027 -0.00335 -3.08796 D63 -0.93107 0.00002 -0.00323 0.00050 -0.00273 -0.93380 D64 -3.07235 -0.00004 -0.00314 0.00069 -0.00247 -3.07482 D65 -0.99949 0.00000 -0.00309 0.00056 -0.00251 -1.00201 D66 1.15405 0.00000 -0.00269 0.00078 -0.00190 1.15215 D67 -0.92974 0.00001 -0.00336 0.00126 -0.00213 -0.93186 D68 1.14312 0.00006 -0.00332 0.00113 -0.00217 1.14095 D69 -2.98652 0.00006 -0.00291 0.00135 -0.00156 -2.98808 D70 0.47082 -0.00004 -0.00256 -0.00069 -0.00324 0.46758 D71 2.56249 0.00003 -0.00185 -0.00076 -0.00260 2.55989 D72 -1.58443 0.00003 -0.00233 -0.00080 -0.00313 -1.58756 D73 2.60109 -0.00013 -0.00208 -0.00056 -0.00264 2.59845 D74 -1.59042 -0.00006 -0.00137 -0.00064 -0.00200 -1.59242 D75 0.54584 -0.00007 -0.00184 -0.00067 -0.00252 0.54332 D76 -1.59617 -0.00004 -0.00331 -0.00011 -0.00342 -1.59959 D77 0.49550 0.00003 -0.00259 -0.00018 -0.00278 0.49273 D78 2.63176 0.00002 -0.00307 -0.00022 -0.00330 2.62846 D79 -1.46127 -0.00002 -0.00164 -0.00035 -0.00200 -1.46327 D80 0.52772 0.00004 -0.00092 -0.00029 -0.00121 0.52650 D81 2.63327 0.00002 -0.00200 0.00021 -0.00178 2.63149 D82 2.69380 0.00007 -0.00243 0.00038 -0.00205 2.69175 D83 -1.60040 0.00013 -0.00171 0.00044 -0.00127 -1.60166 D84 0.50516 0.00011 -0.00279 0.00095 -0.00184 0.50332 D85 0.56219 0.00001 -0.00240 0.00002 -0.00238 0.55981 D86 2.55117 0.00007 -0.00168 0.00007 -0.00160 2.54958 D87 -1.62646 0.00006 -0.00275 0.00058 -0.00217 -1.62862 D88 1.45787 -0.00005 0.00301 0.00020 0.00321 1.46108 D89 -0.64448 -0.00003 0.00214 0.00059 0.00273 -0.64175 D90 -2.77654 -0.00004 0.00285 0.00045 0.00330 -2.77324 D91 -0.59222 -0.00001 0.00209 0.00054 0.00262 -0.58961 D92 -2.69457 0.00000 0.00121 0.00093 0.00213 -2.69243 D93 1.45656 -0.00000 0.00192 0.00079 0.00270 1.45926 D94 -2.69479 -0.00004 0.00323 -0.00014 0.00308 -2.69170 D95 1.48605 -0.00002 0.00236 0.00025 0.00260 1.48865 D96 -0.64601 -0.00003 0.00306 0.00011 0.00317 -0.64284 D97 -0.00012 -0.00001 -0.00175 -0.00064 -0.00239 -0.00251 D98 3.14082 -0.00001 -0.00126 0.00076 -0.00050 3.14031 D99 3.14127 -0.00003 -0.00090 -0.00178 -0.00268 3.13860 D100 -0.00098 -0.00002 -0.00041 -0.00038 -0.00079 -0.00177 D101 0.01213 -0.00001 -0.00001 0.00084 0.00083 0.01296 D102 -3.12894 -0.00002 -0.00040 -0.00027 -0.00067 -3.12961 D103 -3.14053 0.00001 0.00080 0.00126 0.00205 -3.13847 D104 0.00159 0.00001 0.00041 0.00014 0.00055 0.00214 Item Value Threshold Converged? Maximum Force 0.001073 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.228799 0.010000 NO RMS Displacement 0.043943 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.904551 0.000000 3 O 1.673489 1.622435 0.000000 4 O 1.589959 3.999819 2.480261 0.000000 5 O 1.593377 3.151305 2.557825 2.499540 0.000000 6 O 3.753663 1.594246 2.575863 4.965880 4.342670 7 O 4.076643 1.605703 2.512511 4.736340 4.298453 8 O 6.073386 8.196949 6.594577 4.825792 7.266373 9 O 4.462548 6.474704 4.932535 2.884659 5.204575 10 O 1.475494 3.615089 2.619824 2.615695 2.646911 11 O 3.180768 1.481779 2.588547 4.444602 2.705064 12 N 8.519170 10.351732 9.369405 7.452976 7.864072 13 N 6.136803 8.281273 6.845314 4.600314 6.404850 14 N 7.674922 9.500429 8.268768 6.250896 7.558698 15 N 6.880043 9.082717 8.022138 5.946366 6.261717 16 N 5.333575 7.860522 6.527178 4.146739 5.252023 17 C 2.645522 5.320204 3.761894 1.451946 3.588172 18 C 5.681133 7.856659 6.313141 4.107870 6.305407 19 C 3.809946 6.080425 4.461460 2.410498 4.866685 20 C 5.086069 7.506898 5.886251 3.809936 6.141992 21 C 5.842930 8.337098 6.737992 4.413244 6.591462 22 C 7.381714 9.414377 8.323695 6.265950 6.857427 23 C 5.953328 8.233529 6.886115 4.576180 5.928406 24 C 6.971094 9.013306 7.791055 5.652864 6.723722 25 C 7.183521 9.050550 7.707303 5.656797 7.334987 26 C 5.892375 8.331885 7.161804 4.949693 5.464797 27 H 2.156091 2.649202 2.612367 3.325435 0.989762 28 H 4.190817 2.168354 2.778450 4.632141 4.190787 29 H 3.936871 2.175130 2.666208 4.955232 4.817950 30 H 5.887158 7.839497 6.278088 4.808203 7.221295 31 H 8.939807 10.748769 9.852375 8.001944 8.144023 32 H 9.048541 10.755202 9.769048 7.900864 8.458892 33 H 2.678036 5.405839 3.907423 2.085872 3.820240 34 H 3.189417 5.957609 4.491408 2.063719 3.692788 35 H 6.505733 8.470648 6.942529 4.929376 7.205802 36 H 3.775906 5.657933 4.061706 2.586421 5.047609 37 H 5.075190 7.652265 6.064945 4.043600 6.160113 38 H 6.903100 9.375094 7.766271 5.485362 7.680124 39 H 5.701256 8.369919 6.814641 4.372615 6.263055 40 H 7.719215 9.417620 8.069476 6.161674 8.005391 41 H 5.774616 8.300021 7.195215 5.074180 5.271803 6 7 8 9 10 6 O 0.000000 7 O 2.488374 0.000000 8 O 8.630349 8.581950 0.000000 9 O 7.407368 6.704749 3.052828 0.000000 10 O 3.891578 4.990313 6.157112 5.240336 0.000000 11 O 2.580640 2.643934 9.046744 7.110056 3.887459 12 N 11.799410 10.594503 8.922682 6.562624 9.536817 13 N 9.410243 8.501829 4.398691 2.361421 6.973485 14 N 10.821629 9.532296 6.584034 4.363398 8.712787 15 N 10.412707 9.638681 7.745070 5.577256 7.689510 16 N 9.007219 8.482993 5.384721 3.483970 5.997472 17 C 6.086582 6.112378 3.765814 2.440838 3.034374 18 C 8.798992 8.104973 2.972070 1.423603 6.351273 19 C 6.781723 6.567469 2.459388 1.433088 4.237465 20 C 8.077072 8.061913 1.423338 2.375869 5.204228 21 C 9.116712 8.826008 2.370587 2.377279 6.172275 22 C 10.796887 9.760830 7.690895 5.389166 8.330026 23 C 9.445735 8.614920 5.308396 3.154402 6.790611 24 C 10.340082 9.257046 6.533297 4.248682 7.938368 25 C 10.261322 9.066223 5.393108 3.350471 8.152108 26 C 9.552918 9.018304 6.700357 4.735168 6.564233 27 H 3.840765 3.878085 8.107162 6.065515 3.030965 28 H 3.371560 0.972200 8.572768 6.414534 5.320799 29 H 0.971673 2.734088 8.137103 7.162520 3.993296 30 H 8.113164 8.232938 0.970128 3.494970 5.845443 31 H 12.209705 11.058539 9.732178 7.375599 9.924526 32 H 12.219287 10.859887 9.118048 6.746986 10.130321 33 H 5.920714 6.386497 3.927878 3.384619 2.490465 34 H 6.858642 6.781073 4.230746 2.669068 3.633731 35 H 9.368145 8.556430 2.971971 2.055872 7.186446 36 H 6.199505 6.034513 2.564332 2.047728 4.153129 37 H 8.101589 8.397957 2.086937 3.303355 4.900450 38 H 10.105017 9.825757 2.480288 3.281147 7.159569 39 H 9.208636 8.998364 3.301581 2.890160 5.992989 40 H 10.571452 9.291734 5.347470 3.598218 8.687457 41 H 9.446805 9.156659 7.091279 5.340974 6.269019 11 12 13 14 15 11 O 0.000000 12 N 10.070809 0.000000 13 N 8.630042 4.625655 0.000000 14 N 9.668055 3.062154 2.264491 0.000000 15 N 8.746158 2.322922 4.045977 3.716364 0.000000 16 N 7.846860 4.169638 2.463846 3.592666 2.415915 17 C 5.757495 7.345531 4.043439 6.008116 5.674676 18 C 8.408402 6.053882 1.454938 3.645594 5.215112 19 C 6.769507 7.549055 3.474549 5.621279 6.196490 20 C 8.172967 7.933652 3.666286 5.930363 6.537513 21 C 8.852250 6.729668 2.513411 4.707164 5.503920 22 C 9.207393 1.351468 3.528388 2.555524 1.346196 23 C 8.345173 3.648049 1.386616 2.300899 2.682819 24 C 9.029062 2.418361 2.207948 1.384625 2.375368 25 C 9.400619 4.274056 1.385526 1.308112 4.432144 26 C 8.082634 3.537916 3.568118 4.026908 1.340055 27 H 1.841304 8.588948 7.321195 8.383006 7.068279 28 H 2.870242 9.879600 8.030652 8.875005 9.076822 29 H 3.415223 12.031001 9.295508 10.815900 10.664439 30 H 8.785749 9.680488 5.178868 7.372140 8.430926 31 H 10.336003 1.007982 5.519554 4.067048 2.511634 32 H 10.558223 1.007550 4.731741 2.785162 3.240215 33 H 5.850660 8.257292 5.001049 7.025410 6.432694 34 H 6.167922 6.465362 3.581484 5.421165 4.663661 35 H 9.139932 6.594147 2.043198 3.847122 6.059784 36 H 6.555226 8.459778 4.342639 6.409906 7.190331 37 H 8.242268 8.429500 4.472891 6.714502 6.799068 38 H 9.928949 7.178436 3.056896 5.044722 6.115380 39 H 8.709889 6.191143 2.604478 4.639265 4.714350 40 H 9.904073 5.186401 2.147661 2.124814 5.511008 41 H 7.933081 4.377745 4.489628 5.113790 2.055987 16 17 18 19 20 16 N 0.000000 17 C 3.508652 0.000000 18 C 3.153883 3.351124 0.000000 19 C 3.890915 1.523438 2.352768 0.000000 20 C 4.131710 2.560700 2.389694 1.546392 0.000000 21 C 3.217617 3.222496 1.537718 2.389109 1.525448 22 C 2.818866 6.050138 4.897023 6.282268 6.641377 23 C 1.342822 4.071247 2.566612 4.015767 4.287772 24 C 2.442745 5.356327 3.638196 5.291652 5.619261 25 C 3.525345 5.302367 2.520050 4.649892 4.889106 26 C 1.338213 4.503987 4.455752 5.125066 5.413384 27 H 6.208380 4.495403 7.221821 5.726671 7.038627 28 H 8.076519 6.052201 7.771917 6.475441 8.009244 29 H 9.088063 5.972710 8.557362 6.483576 7.725063 30 H 6.042243 3.865134 3.735709 2.650747 1.959424 31 H 4.723479 7.928648 6.919728 8.277121 8.672734 32 H 4.778745 7.825952 6.183971 7.863207 8.249522 33 H 4.273983 1.094453 4.201637 2.165243 2.796157 34 H 2.515625 1.093468 3.226292 2.169697 2.864654 35 H 4.162233 4.258615 1.095993 3.023781 2.913798 36 H 4.942570 2.142627 3.144296 1.097894 2.192045 37 H 4.402734 2.654527 3.350755 2.210233 1.099520 38 H 3.992735 4.271948 2.199376 3.339350 2.177748 39 H 2.428672 3.131645 2.170618 2.824639 2.166178 40 H 4.513656 5.831121 2.782897 4.937920 5.125834 41 H 2.059208 4.602016 5.182950 5.470993 5.726528 21 22 23 24 25 21 C 0.000000 22 C 5.477342 0.000000 23 C 3.152847 2.385873 0.000000 24 C 4.414678 1.411079 1.397918 0.000000 25 C 3.729900 3.512520 2.206517 2.116854 0.000000 26 C 4.514259 2.304631 2.218510 2.662411 4.355454 27 H 7.548810 7.658942 6.854515 7.578512 8.191446 28 H 8.619716 9.120856 8.116399 8.642002 8.489304 29 H 8.856373 10.987351 9.464698 10.414677 10.150319 30 H 3.221589 8.432516 6.049586 7.299473 6.179566 31 H 7.499887 2.042725 4.428524 3.321980 5.261226 32 H 7.007771 2.053715 4.006613 2.632091 4.086160 33 H 3.747551 6.941399 4.996382 6.319830 6.304902 34 H 3.026799 5.146861 3.297486 4.588040 4.883426 35 H 2.189141 5.560010 3.377960 4.201009 2.562100 36 H 3.303238 7.231247 4.998830 6.205353 5.376587 37 H 2.194597 7.099238 4.848198 6.229484 5.772908 38 H 1.092253 5.999541 3.800071 4.909014 4.040664 39 H 1.091940 4.891637 2.725396 4.044889 3.916504 40 H 4.077634 4.546399 3.234552 3.173909 1.082777 41 H 5.008897 3.266121 3.207007 3.749753 5.391213 26 27 28 29 30 26 C 0.000000 27 H 6.351001 0.000000 28 H 8.563958 3.841094 0.000000 29 H 9.756078 4.478167 3.643616 0.000000 30 H 7.339199 7.994395 8.324569 7.548711 0.000000 31 H 3.844105 8.819729 10.343172 12.508178 10.474129 32 H 4.353796 9.171908 10.103963 12.410126 9.895040 33 H 5.182169 4.647552 6.481363 5.776241 3.848763 34 H 3.446425 4.671167 6.617056 6.852275 4.533543 35 H 5.425937 8.084848 8.214337 9.045830 3.751486 36 H 6.148993 5.790353 6.043590 5.777096 2.384354 37 H 5.568998 7.046521 8.431084 7.776091 2.354580 38 H 5.217447 8.637765 9.624312 9.795341 3.428366 39 H 3.636241 7.246648 8.774181 9.051253 4.064301 40 H 5.418947 8.833219 8.724063 10.378978 6.112382 41 H 1.087672 6.126732 8.777355 9.705043 7.657180 31 32 33 34 35 31 H 0.000000 32 H 1.749143 0.000000 33 H 8.787121 8.792158 0.000000 34 H 6.999118 7.021563 1.796335 0.000000 35 H 7.521983 6.569977 5.062184 4.272458 0.000000 36 H 9.203648 8.722613 2.521744 3.058024 3.548460 37 H 9.086302 8.847589 2.479336 2.910380 3.963173 38 H 7.969588 7.385783 4.694636 4.084692 2.404223 39 H 6.867635 6.603419 3.618153 2.596743 3.043468 40 H 6.189945 4.854652 6.815699 5.578243 2.376096 41 H 4.491801 5.271512 5.086991 3.521667 6.212435 36 37 38 39 40 36 H 0.000000 37 H 2.782844 0.000000 38 H 4.117628 2.720060 0.000000 39 H 3.873246 2.416942 1.783720 0.000000 40 H 5.504979 6.108395 4.232132 4.510076 0.000000 41 H 6.476716 5.680078 5.733408 4.029965 6.438874 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.562906 -0.110625 -0.894085 2 15 0 -4.863098 -0.906642 0.690810 3 8 0 -3.536911 -0.000386 0.462281 4 8 0 -1.189372 0.365140 -0.249862 5 8 0 -2.366482 -1.682168 -1.068790 6 8 0 -6.109256 0.019611 0.329198 7 8 0 -4.952365 -0.980228 2.292340 8 8 0 1.253401 4.514774 0.068988 9 8 0 1.094322 1.610743 0.996923 10 8 0 -3.082943 0.678954 -2.026873 11 8 0 -4.824626 -2.184861 -0.057752 12 7 0 5.150830 -3.506891 0.346850 13 7 0 3.262168 0.683583 0.866056 14 7 0 4.568448 -0.893488 1.832698 15 7 0 3.812608 -2.656097 -1.350583 16 7 0 2.745988 -0.491355 -1.237184 17 6 0 -0.292259 1.244325 -0.978127 18 6 0 2.472913 1.903855 0.796379 19 6 0 0.285288 2.254856 0.004792 20 6 0 1.203818 3.299640 -0.670529 21 6 0 2.576784 2.646601 -0.546050 22 6 0 4.376670 -2.510370 -0.136976 23 6 0 3.321481 -0.373210 -0.029698 24 6 0 4.139991 -1.323211 0.588131 25 6 0 4.018603 0.286926 1.956997 26 6 0 3.046928 -1.659724 -1.816116 27 1 0 -3.228220 -2.159904 -0.974957 28 1 0 -4.243909 -1.525297 2.674652 29 1 0 -6.027752 0.930129 0.658535 30 1 0 0.364562 4.903354 0.079870 31 1 0 5.283195 -4.339646 -0.205442 32 1 0 5.578019 -3.424270 1.255608 33 1 0 -0.851457 1.754251 -1.768759 34 1 0 0.497631 0.623709 -1.410077 35 1 0 2.822998 2.528650 1.626001 36 1 0 -0.544847 2.745607 0.529588 37 1 0 0.921377 3.486718 -1.716556 38 1 0 3.376264 3.390805 -0.549055 39 1 0 2.738756 1.934315 -1.357683 40 1 0 4.124363 0.936637 2.816705 41 1 0 2.611334 -1.827086 -2.798603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2649545 0.0895413 0.0769813 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2877.8289458478 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74372502 A.U. after 11 cycles Convg = 0.7842D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002891986 RMS 0.000258850 Step number 29 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+02 RLast= 1.15D-01 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00150 0.00281 0.00340 0.00419 0.00509 Eigenvalues --- 0.01281 0.01459 0.01483 0.02103 0.02193 Eigenvalues --- 0.02224 0.02335 0.02357 0.02392 0.02468 Eigenvalues --- 0.02864 0.02892 0.02897 0.03136 0.03551 Eigenvalues --- 0.04185 0.04267 0.04837 0.05028 0.05198 Eigenvalues --- 0.05291 0.05432 0.05444 0.05523 0.05568 Eigenvalues --- 0.05696 0.05936 0.06053 0.06349 0.06673 Eigenvalues --- 0.06963 0.07598 0.08023 0.09329 0.11666 Eigenvalues --- 0.11910 0.13777 0.14073 0.14736 0.14896 Eigenvalues --- 0.15125 0.15817 0.15919 0.15999 0.15999 Eigenvalues --- 0.16003 0.16069 0.16179 0.16355 0.16521 Eigenvalues --- 0.16922 0.17199 0.17622 0.19869 0.20491 Eigenvalues --- 0.21296 0.22319 0.22469 0.22996 0.23669 Eigenvalues --- 0.23928 0.24068 0.24934 0.24999 0.25035 Eigenvalues --- 0.25156 0.25680 0.26350 0.27542 0.28118 Eigenvalues --- 0.29209 0.32719 0.33908 0.34058 0.34261 Eigenvalues --- 0.34279 0.34354 0.34555 0.34652 0.38655 Eigenvalues --- 0.39012 0.39749 0.41553 0.43207 0.44008 Eigenvalues --- 0.44273 0.45287 0.47216 0.50255 0.50798 Eigenvalues --- 0.51106 0.51474 0.52097 0.53317 0.53525 Eigenvalues --- 0.56288 0.56619 0.60235 0.61100 0.61703 Eigenvalues --- 0.64598 0.70669 0.77094 0.77345 0.84890 Eigenvalues --- 0.90138 0.93252 0.94111 0.98213 0.99917 Eigenvalues --- 1.01172 1.103231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.48028 -0.19945 -2.27897 -0.61311 0.97097 DIIS coeff's: 1.16413 -0.23858 -0.48973 0.14211 0.18777 DIIS coeff's: -0.19746 0.03424 0.05987 -0.03742 0.01534 Cosine: 0.745 > 0.000 Length: 1.714 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06317445 RMS(Int)= 0.00160458 Iteration 2 RMS(Cart)= 0.00306923 RMS(Int)= 0.00003164 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00003157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16244 0.00020 -0.00045 -0.00060 -0.00105 3.16139 R2 3.00459 0.00032 0.00014 0.00022 0.00036 3.00494 R3 3.01105 -0.00017 0.00029 0.00001 0.00030 3.01135 R4 2.78828 0.00018 -0.00016 0.00020 0.00003 2.78832 R5 3.06596 0.00014 -0.00193 -0.00023 -0.00215 3.06381 R6 3.01269 -0.00048 -0.00263 0.00040 -0.00223 3.01046 R7 3.03434 0.00004 -0.00000 0.00002 0.00001 3.03435 R8 2.80016 0.00007 -0.00024 0.00031 0.00007 2.80023 R9 2.74378 0.00021 -0.00135 0.00045 -0.00090 2.74288 R10 1.87038 0.00042 0.00015 0.00040 0.00055 1.87093 R11 1.83620 0.00032 -0.00094 0.00065 -0.00029 1.83591 R12 1.83719 0.00045 -0.00079 0.00061 -0.00018 1.83701 R13 2.68972 0.00048 -0.00004 0.00092 0.00088 2.69060 R14 1.83328 -0.00001 -0.00005 0.00006 0.00001 1.83329 R15 2.69022 0.00026 -0.00012 0.00067 0.00056 2.69078 R16 2.70814 -0.00007 0.00046 -0.00004 0.00039 2.70853 R17 2.55390 0.00024 0.00011 0.00017 0.00028 2.55419 R18 1.90481 0.00025 -0.00012 0.00026 0.00015 1.90496 R19 1.90399 0.00025 -0.00009 0.00024 0.00014 1.90414 R20 2.74943 -0.00063 0.00066 -0.00086 -0.00020 2.74923 R21 2.62032 0.00008 -0.00068 0.00037 -0.00031 2.62002 R22 2.61827 0.00008 -0.00028 0.00012 -0.00015 2.61812 R23 2.61656 0.00017 -0.00067 0.00033 -0.00036 2.61620 R24 2.47197 -0.00009 0.00028 -0.00010 0.00018 2.47215 R25 2.54394 -0.00002 -0.00012 -0.00004 -0.00016 2.54378 R26 2.53234 0.00010 0.00035 -0.00006 0.00028 2.53262 R27 2.53757 -0.00006 0.00031 -0.00022 0.00009 2.53765 R28 2.52886 -0.00009 -0.00038 0.00005 -0.00033 2.52853 R29 2.87888 0.00007 0.00107 -0.00011 0.00096 2.87984 R30 2.06822 0.00003 0.00035 -0.00008 0.00026 2.06848 R31 2.06635 0.00003 0.00000 -0.00021 -0.00021 2.06615 R32 2.90587 -0.00006 -0.00003 0.00008 0.00008 2.90595 R33 2.07113 0.00003 0.00000 -0.00006 -0.00006 2.07106 R34 2.92226 -0.00023 -0.00099 -0.00018 -0.00120 2.92105 R35 2.07472 0.00002 0.00008 -0.00016 -0.00008 2.07464 R36 2.88268 -0.00021 -0.00068 0.00009 -0.00057 2.88211 R37 2.07779 -0.00004 0.00003 -0.00008 -0.00005 2.07774 R38 2.06406 -0.00001 0.00011 -0.00014 -0.00003 2.06403 R39 2.06347 0.00008 0.00009 0.00006 0.00015 2.06361 R40 2.66655 -0.00004 0.00018 -0.00003 0.00015 2.66670 R41 2.64168 -0.00006 0.00026 -0.00014 0.00012 2.64180 R42 2.04615 0.00013 -0.00018 0.00022 0.00004 2.04619 R43 2.05540 0.00017 -0.00012 0.00025 0.00013 2.05553 A1 1.72610 -0.00056 -0.00159 0.00040 -0.00119 1.72492 A2 1.79834 0.00075 0.00062 0.00038 0.00101 1.79935 A3 1.96261 -0.00011 0.00076 0.00028 0.00105 1.96366 A4 1.80602 -0.00016 0.00274 0.00033 0.00307 1.80909 A5 2.04364 -0.00009 -0.00048 -0.00123 -0.00168 2.04196 A6 2.07952 0.00015 -0.00191 0.00005 -0.00184 2.07768 A7 1.85715 -0.00001 -0.00043 0.00084 0.00042 1.85757 A8 1.78394 -0.00020 -0.00157 0.00021 -0.00137 1.78257 A9 1.97084 0.00053 0.00046 -0.00079 -0.00030 1.97055 A10 1.78176 -0.00022 0.00188 0.00007 0.00197 1.78373 A11 1.98985 -0.00018 -0.00087 0.00033 -0.00056 1.98928 A12 2.05531 0.00001 0.00043 -0.00049 -0.00003 2.05528 A13 2.15689 0.00289 0.00828 0.00079 0.00907 2.16597 A14 2.10799 0.00011 0.00329 -0.00064 0.00265 2.11064 A15 1.93728 0.00008 0.00548 0.00018 0.00566 1.94294 A16 1.98448 0.00005 0.00159 0.00070 0.00228 1.98676 A17 1.95779 0.00016 0.00042 -0.00000 0.00042 1.95821 A18 1.89216 -0.00013 -0.00075 0.00040 -0.00035 1.89181 A19 1.93545 -0.00015 -0.00026 -0.00023 -0.00057 1.93487 A20 2.08088 -0.00002 0.00002 -0.00014 -0.00034 2.08053 A21 2.10053 0.00002 -0.00006 -0.00004 -0.00033 2.10020 A22 2.10164 0.00000 -0.00025 0.00005 -0.00043 2.10122 A23 2.25426 -0.00048 0.00081 -0.00073 0.00000 2.25426 A24 2.18216 0.00041 -0.00065 0.00102 0.00028 2.18243 A25 1.84119 0.00007 0.00032 -0.00020 0.00009 1.84128 A26 1.80842 -0.00002 -0.00001 -0.00002 -0.00004 1.80839 A27 2.06247 0.00002 0.00001 -0.00007 -0.00005 2.06242 A28 1.94922 -0.00012 0.00020 -0.00025 -0.00004 1.94917 A29 1.88839 -0.00018 0.00296 0.00069 0.00365 1.89204 A30 1.90580 0.00004 0.00067 -0.00027 0.00040 1.90620 A31 1.87632 0.00007 -0.00443 -0.00032 -0.00475 1.87157 A32 1.92915 0.00005 -0.00145 -0.00054 -0.00198 1.92717 A33 1.93638 0.00004 0.00137 -0.00045 0.00093 1.93731 A34 1.92640 -0.00002 0.00084 0.00089 0.00172 1.92813 A35 1.92398 -0.00012 -0.00067 0.00026 -0.00042 1.92356 A36 1.86277 -0.00003 -0.00011 -0.00018 -0.00027 1.86250 A37 1.89659 0.00006 0.00037 -0.00047 -0.00010 1.89650 A38 1.99355 0.00005 0.00118 -0.00051 0.00067 1.99422 A39 1.84273 0.00007 -0.00024 0.00046 0.00022 1.84295 A40 1.94324 -0.00003 -0.00056 0.00043 -0.00013 1.94311 A41 1.94181 -0.00017 -0.00020 0.00017 0.00000 1.94181 A42 1.84489 0.00010 -0.00115 0.00035 -0.00086 1.84402 A43 1.87218 0.00004 -0.00001 0.00010 0.00010 1.87228 A44 1.97314 0.00011 0.00078 0.00004 0.00084 1.97399 A45 1.89469 0.00004 0.00033 -0.00063 -0.00033 1.89436 A46 1.93464 -0.00011 0.00019 0.00001 0.00021 1.93485 A47 1.95044 -0.00005 -0.00070 0.00028 -0.00041 1.95003 A48 1.86683 0.00004 -0.00018 -0.00012 -0.00029 1.86654 A49 1.93690 0.00001 -0.00019 -0.00012 -0.00032 1.93658 A50 1.78210 0.00005 -0.00043 -0.00003 -0.00049 1.78162 A51 1.95825 0.00000 0.00078 -0.00002 0.00078 1.95903 A52 1.96240 -0.00005 0.00065 0.00002 0.00068 1.96308 A53 1.78976 0.00002 -0.00058 -0.00005 -0.00059 1.78917 A54 1.96162 -0.00005 0.00011 -0.00004 0.00007 1.96169 A55 1.92180 0.00004 0.00016 -0.00007 0.00007 1.92187 A56 1.94645 0.00005 0.00090 -0.00011 0.00077 1.94722 A57 1.93062 -0.00006 -0.00039 0.00015 -0.00024 1.93037 A58 1.91116 0.00002 -0.00022 0.00012 -0.00010 1.91106 A59 2.07480 0.00002 0.00002 0.00003 0.00005 2.07485 A60 2.13231 -0.00001 -0.00027 0.00009 -0.00019 2.13212 A61 2.07607 -0.00001 0.00025 -0.00012 0.00013 2.07621 A62 2.25185 -0.00011 0.00021 -0.00029 -0.00009 2.25176 A63 1.83120 -0.00009 -0.00017 0.00012 -0.00004 1.83117 A64 2.20008 0.00020 -0.00001 0.00016 0.00014 2.20022 A65 2.30648 0.00003 0.00018 -0.00001 0.00018 2.30665 A66 1.94715 0.00006 0.00011 -0.00006 0.00006 1.94721 A67 2.02956 -0.00009 -0.00031 0.00007 -0.00024 2.02932 A68 1.99655 -0.00003 -0.00023 0.00015 -0.00006 1.99649 A69 2.10216 -0.00001 0.00039 -0.00035 0.00003 2.10219 A70 2.18445 0.00004 -0.00014 0.00019 0.00004 2.18448 A71 2.24896 0.00001 -0.00015 0.00020 0.00006 2.24902 A72 2.01332 -0.00001 -0.00010 -0.00006 -0.00016 2.01316 A73 2.02090 -0.00000 0.00025 -0.00014 0.00010 2.02101 D1 -2.66314 -0.00060 0.01430 0.00025 0.01455 -2.64859 D2 -0.81022 -0.00076 0.01687 0.00080 0.01767 -0.79255 D3 1.45068 -0.00010 0.01544 0.00133 0.01676 1.46745 D4 -2.43775 0.00045 -0.02278 0.00119 -0.02160 -2.45935 D5 1.99883 -0.00014 -0.02362 0.00060 -0.02302 1.97581 D6 -0.32682 -0.00012 -0.02316 0.00121 -0.02195 -0.34878 D7 0.80162 0.00018 -0.03891 -0.00546 -0.04438 0.75724 D8 2.59297 -0.00025 -0.03964 -0.00482 -0.04445 2.54852 D9 -1.38538 -0.00041 -0.03917 -0.00619 -0.04538 -1.43076 D10 -1.76362 -0.00024 0.01541 0.00306 0.01844 -1.74518 D11 2.65760 0.00008 0.01400 0.00264 0.01666 2.67427 D12 0.43210 -0.00012 0.01426 0.00356 0.01783 0.44992 D13 -0.72443 0.00028 -0.01095 -0.00122 -0.01221 -0.73664 D14 1.13909 -0.00002 -0.01219 -0.00070 -0.01283 1.12626 D15 -2.90857 -0.00027 -0.01070 -0.00106 -0.01177 -2.92034 D16 -1.22482 -0.00029 -0.02912 -0.00141 -0.03052 -1.25535 D17 3.13863 -0.00015 -0.02881 -0.00239 -0.03116 3.10747 D18 0.94547 0.00024 -0.02939 -0.00256 -0.03199 0.91348 D19 2.44801 -0.00019 -0.07463 -0.01356 -0.08819 2.35982 D20 0.34741 -0.00017 -0.07504 -0.01317 -0.08820 0.25920 D21 -1.74278 -0.00021 -0.07384 -0.01389 -0.08774 -1.83052 D22 -1.10532 -0.00002 0.00107 -0.00314 -0.00209 -1.10741 D23 -3.04200 -0.00007 0.00199 -0.00318 -0.00116 -3.04317 D24 1.09486 -0.00004 0.00143 -0.00305 -0.00162 1.09324 D25 -2.31380 0.00003 0.00389 -0.00071 0.00319 -2.31062 D26 -0.13967 0.00000 0.00487 -0.00130 0.00357 -0.13610 D27 1.95774 -0.00002 0.00434 -0.00114 0.00321 1.96096 D28 1.90246 0.00008 -0.00669 0.00146 -0.00523 1.89723 D29 -0.24573 -0.00001 -0.00680 0.00108 -0.00571 -0.25143 D30 -2.31094 0.00006 -0.00642 0.00085 -0.00556 -2.31650 D31 -0.00925 -0.00008 -0.01340 -0.00441 -0.01781 -0.02706 D32 3.13185 -0.00005 -0.01187 -0.00401 -0.01587 3.11598 D33 -3.13329 0.00005 0.01414 0.00366 0.01779 -3.11550 D34 0.00782 0.00008 0.01567 0.00406 0.01973 0.02754 D35 1.23037 -0.00009 0.00552 -0.00152 0.00401 1.23438 D36 -0.86661 0.00000 0.00534 -0.00113 0.00421 -0.86240 D37 -3.00748 -0.00004 0.00548 -0.00168 0.00380 -3.00368 D38 -1.78097 -0.00012 0.00223 -0.00263 -0.00040 -1.78137 D39 2.40523 -0.00003 0.00205 -0.00224 -0.00020 2.40503 D40 0.26436 -0.00008 0.00218 -0.00279 -0.00060 0.26375 D41 0.10085 -0.00007 -0.00487 0.00003 -0.00485 0.09600 D42 -3.05098 -0.00004 -0.00190 -0.00102 -0.00292 -3.05390 D43 3.13185 -0.00001 -0.00215 0.00105 -0.00110 3.13076 D44 -0.01998 0.00001 0.00083 0.00000 0.00083 -0.01915 D45 3.05935 0.00002 0.00212 0.00080 0.00291 3.06226 D46 -0.09009 0.00000 0.00333 0.00055 0.00387 -0.08622 D47 0.02245 0.00004 -0.00059 -0.00003 -0.00062 0.02183 D48 -3.12699 0.00002 0.00062 -0.00029 0.00034 -3.12665 D49 -3.14024 0.00004 0.00199 -0.00036 0.00163 -3.13861 D50 0.00017 0.00007 0.00050 -0.00005 0.00045 0.00062 D51 -0.01405 -0.00007 0.00007 0.00005 0.00012 -0.01393 D52 3.13582 -0.00005 -0.00121 0.00031 -0.00090 3.13492 D53 3.14075 0.00002 0.00299 -0.00005 0.00294 -3.13950 D54 -0.00037 -0.00000 0.00151 -0.00044 0.00107 0.00069 D55 0.00278 0.00004 -0.00055 0.00021 -0.00034 0.00244 D56 -3.13773 -0.00004 0.00052 -0.00151 -0.00099 -3.13872 D57 3.12917 0.00005 0.00370 -0.00078 0.00292 3.13209 D58 -0.00019 0.00003 0.00014 0.00047 0.00062 0.00043 D59 -0.00244 -0.00004 -0.00029 -0.00021 -0.00050 -0.00293 D60 3.13807 0.00003 -0.00136 0.00152 0.00016 3.13822 D61 1.12241 -0.00002 -0.00915 0.00351 -0.00562 1.11680 D62 -3.08796 0.00006 -0.01023 0.00410 -0.00615 -3.09411 D63 -0.93380 0.00002 -0.00922 0.00368 -0.00554 -0.93934 D64 -3.07482 -0.00005 -0.00736 0.00329 -0.00404 -3.07887 D65 -1.00201 0.00002 -0.00845 0.00389 -0.00458 -1.00659 D66 1.15215 -0.00002 -0.00743 0.00347 -0.00397 1.14818 D67 -0.93186 -0.00001 -0.00635 0.00374 -0.00259 -0.93445 D68 1.14095 0.00007 -0.00744 0.00434 -0.00312 1.13783 D69 -2.98808 0.00002 -0.00643 0.00391 -0.00251 -2.99059 D70 0.46758 0.00001 -0.00089 0.00092 0.00003 0.46761 D71 2.55989 0.00005 -0.00013 0.00075 0.00063 2.56052 D72 -1.58756 0.00006 -0.00022 0.00081 0.00060 -1.58696 D73 2.59845 -0.00013 -0.00107 0.00080 -0.00027 2.59819 D74 -1.59242 -0.00009 -0.00030 0.00062 0.00032 -1.59210 D75 0.54332 -0.00008 -0.00039 0.00069 0.00030 0.54362 D76 -1.59959 -0.00003 -0.00097 0.00136 0.00039 -1.59920 D77 0.49273 0.00001 -0.00020 0.00118 0.00098 0.49371 D78 2.62846 0.00002 -0.00030 0.00125 0.00095 2.62942 D79 -1.46327 0.00001 0.00674 -0.00037 0.00638 -1.45689 D80 0.52650 0.00005 0.00602 -0.00041 0.00562 0.53212 D81 2.63149 0.00003 0.00693 -0.00041 0.00652 2.63801 D82 2.69175 0.00009 0.00730 -0.00085 0.00646 2.69821 D83 -1.60166 0.00014 0.00658 -0.00088 0.00570 -1.59596 D84 0.50332 0.00011 0.00749 -0.00089 0.00660 0.50992 D85 0.55981 0.00004 0.00618 -0.00006 0.00612 0.56592 D86 2.54958 0.00009 0.00546 -0.00010 0.00536 2.55494 D87 -1.62862 0.00007 0.00637 -0.00010 0.00626 -1.62237 D88 1.46108 -0.00006 -0.00427 -0.00004 -0.00430 1.45678 D89 -0.64175 -0.00003 -0.00449 0.00009 -0.00441 -0.64616 D90 -2.77324 -0.00004 -0.00456 -0.00008 -0.00464 -2.77788 D91 -0.58961 -0.00004 -0.00322 -0.00029 -0.00350 -0.59311 D92 -2.69243 -0.00001 -0.00345 -0.00016 -0.00361 -2.69604 D93 1.45926 -0.00002 -0.00352 -0.00033 -0.00384 1.45542 D94 -2.69170 -0.00005 -0.00422 -0.00026 -0.00447 -2.69617 D95 1.48865 -0.00002 -0.00445 -0.00013 -0.00458 1.48408 D96 -0.64284 -0.00003 -0.00452 -0.00030 -0.00481 -0.64765 D97 -0.00251 0.00000 -0.00468 0.00059 -0.00409 -0.00660 D98 3.14031 -0.00004 -0.00313 0.00026 -0.00287 3.13744 D99 3.13860 0.00003 -0.00314 0.00099 -0.00215 3.13644 D100 -0.00177 -0.00001 -0.00159 0.00066 -0.00093 -0.00270 D101 0.01296 -0.00006 -0.00085 0.00003 -0.00083 0.01213 D102 -3.12961 -0.00002 -0.00209 0.00029 -0.00180 -3.13141 D103 -3.13847 -0.00003 0.00201 -0.00098 0.00103 -3.13745 D104 0.00214 -0.00000 0.00077 -0.00072 0.00005 0.00219 Item Value Threshold Converged? Maximum Force 0.002892 0.002500 NO RMS Force 0.000259 0.001667 YES Maximum Displacement 0.359463 0.010000 NO RMS Displacement 0.063887 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.910092 0.000000 3 O 1.672933 1.621296 0.000000 4 O 1.590148 3.996787 2.478713 0.000000 5 O 1.593535 3.153838 2.558530 2.502839 0.000000 6 O 3.747990 1.593065 2.574413 4.964196 4.324793 7 O 4.081353 1.605710 2.510243 4.729552 4.318575 8 O 6.035391 8.167513 6.569178 4.830639 7.257496 9 O 4.449009 6.422500 4.878221 2.885637 5.255020 10 O 1.475513 3.631134 2.620278 2.614529 2.645632 11 O 3.195444 1.481816 2.587356 4.441209 2.707897 12 N 8.577140 10.311725 9.324014 7.437736 7.996585 13 N 6.150154 8.227968 6.789580 4.590550 6.487199 14 N 7.702098 9.434559 8.202020 6.239858 7.675296 15 N 6.942796 9.066003 7.996686 5.926469 6.367615 16 N 5.378468 7.846368 6.505985 4.129842 5.326885 17 C 2.647268 5.326030 3.768509 1.451469 3.581100 18 C 5.677030 7.808187 6.263484 4.104739 6.360980 19 C 3.783288 6.053720 4.434853 2.413714 4.872130 20 C 5.064680 7.491108 5.871615 3.812039 6.137866 21 C 5.839533 8.312351 6.711944 4.409060 6.617440 22 C 7.435753 9.378608 8.281833 6.248923 6.977306 23 C 5.987792 8.196739 6.844253 4.562618 6.021295 24 C 7.011058 8.966160 7.739755 5.638973 6.837831 25 C 7.196532 8.981163 7.637853 5.648128 7.435051 26 C 5.952058 8.325629 7.146465 4.929530 5.549514 27 H 2.160303 2.639273 2.600437 3.320469 0.990055 28 H 4.212477 2.168575 2.791203 4.642417 4.228968 29 H 3.934229 2.175424 2.671132 4.962054 4.806934 30 H 5.837871 7.814604 6.259286 4.816806 7.196226 31 H 8.997799 10.707257 9.805387 7.979514 8.267854 32 H 9.093228 10.693393 9.705407 7.881078 8.588001 33 H 2.667494 5.433785 3.939882 2.085854 3.766201 34 H 3.225665 5.970973 4.501718 2.059738 3.717199 35 H 6.492423 8.410595 6.883808 4.929676 7.262767 36 H 3.720086 5.619374 4.025705 2.592811 5.033107 37 H 5.060453 7.659585 6.073351 4.047591 6.136743 38 H 6.896982 9.349082 7.739812 5.482257 7.704192 39 H 5.712107 8.356261 6.797638 4.362500 6.289261 40 H 7.720233 9.336228 7.990834 6.155354 8.100286 41 H 5.841591 8.312460 7.196717 5.053142 5.337266 6 7 8 9 10 6 O 0.000000 7 O 2.489446 0.000000 8 O 8.580081 8.559302 0.000000 9 O 7.333331 6.631808 3.047769 0.000000 10 O 3.892767 4.995894 6.062420 5.197026 0.000000 11 O 2.579194 2.643950 9.025350 7.091293 3.927388 12 N 11.768524 10.467762 8.919820 6.564752 9.647564 13 N 9.346447 8.399302 4.395520 2.361228 6.989238 14 N 10.743769 9.396033 6.580442 4.364330 8.753054 15 N 10.418802 9.545845 7.743140 5.578100 7.822050 16 N 9.009071 8.413946 5.383011 3.484860 6.091154 17 C 6.099389 6.109860 3.767871 2.441433 3.039383 18 C 8.733837 8.026031 2.968367 1.423900 6.328832 19 C 6.741256 6.539375 2.458885 1.433294 4.173904 20 C 8.054048 8.042745 1.423803 2.374736 5.151319 21 C 9.087687 8.778391 2.370457 2.377310 6.159583 22 C 10.772165 9.646198 7.688267 5.390450 8.435614 23 C 9.411929 8.519679 5.305770 3.155653 6.853122 24 C 10.293612 9.139045 6.530312 4.250053 8.009524 25 C 10.173486 8.938450 5.389233 3.350512 8.162607 26 C 9.572027 8.946592 6.698709 4.735698 6.694425 27 H 3.815876 3.881238 8.089027 6.090291 3.051315 28 H 3.371995 0.972106 8.589133 6.378953 5.341923 29 H 0.971520 2.731082 8.087691 7.076196 3.987924 30 H 8.063385 8.228806 0.970133 3.490508 5.722076 31 H 12.184262 10.926201 9.729883 7.374796 10.047982 32 H 12.159428 10.709117 9.115180 6.745931 10.218608 33 H 5.966429 6.416679 3.931692 3.384475 2.484885 34 H 6.887760 6.767705 4.231413 2.671504 3.704979 35 H 9.280612 8.468832 2.967002 2.056034 7.139789 36 H 6.132791 6.015062 2.565402 2.047949 4.028068 37 H 8.114103 8.404807 2.087098 3.304126 4.865304 38 H 10.072974 9.777459 2.482107 3.281402 7.139768 39 H 9.202757 8.953829 3.302245 2.889964 6.019454 40 H 10.461276 9.156534 5.343215 3.597252 8.671030 41 H 9.495197 9.105919 7.090386 5.341496 6.425405 11 12 13 14 15 11 O 0.000000 12 N 10.091382 0.000000 13 N 8.621987 4.625626 0.000000 14 N 9.662978 3.062184 2.264460 0.000000 15 N 8.774146 2.323010 4.045787 3.716285 0.000000 16 N 7.864917 4.169786 2.463688 3.592664 2.415925 17 C 5.761837 7.338882 4.037903 6.002709 5.665384 18 C 8.395214 6.053886 1.454830 3.645674 5.214727 19 C 6.754227 7.547778 3.472993 5.620469 6.193224 20 C 8.163820 7.932968 3.665747 5.929766 6.536725 21 C 8.847556 6.728414 2.513902 4.707036 5.502798 22 C 9.225453 1.351617 3.528257 2.555525 1.346109 23 C 8.352088 3.648107 1.386455 2.300839 2.682758 24 C 9.036057 2.418436 2.207840 1.384436 2.375457 25 C 9.387432 4.274162 1.385447 1.308206 4.432056 26 C 8.110930 3.538130 3.567801 4.026815 1.340204 27 H 1.836449 8.703331 7.378224 8.469593 7.165802 28 H 2.859997 9.741172 7.949030 8.752657 8.966112 29 H 3.415760 11.978936 9.215549 10.714108 10.658500 30 H 8.760767 9.678331 5.176110 7.369126 8.429274 31 H 10.353299 1.008059 5.519393 4.066945 2.511631 32 H 10.561582 1.007627 4.731609 2.785081 3.240135 33 H 5.857662 8.251712 4.997100 7.021230 6.424863 34 H 6.188500 6.458896 3.575775 5.415480 4.655010 35 H 9.119376 6.594141 2.043244 3.847378 6.059437 36 H 6.523854 8.459168 4.342501 6.410782 7.186466 37 H 8.244207 8.431690 4.474477 6.716041 6.801763 38 H 9.923239 7.175559 3.057314 5.043989 6.113140 39 H 8.714171 6.189810 2.605424 4.639486 4.713075 40 H 9.881149 5.186550 2.147623 2.124936 5.510936 41 H 7.971073 4.377920 4.489441 5.113769 2.056069 16 17 18 19 20 16 N 0.000000 17 C 3.499678 0.000000 18 C 3.153409 3.348700 0.000000 19 C 3.887636 1.523948 2.352718 0.000000 20 C 4.130902 2.561306 2.388925 1.545755 0.000000 21 C 3.216241 3.218684 1.537762 2.387910 1.525148 22 C 2.818865 6.042257 4.896816 6.280026 6.640602 23 C 1.342867 4.064316 2.566371 4.013811 4.287081 24 C 2.442929 5.349739 3.638107 5.290151 5.618621 25 C 3.525248 5.297681 2.520067 4.649157 4.888484 26 C 1.338039 4.494016 4.455119 5.121196 5.412421 27 H 6.273768 4.490785 7.255273 5.720779 7.030233 28 H 8.004239 6.063561 7.724048 6.480043 8.017843 29 H 9.083652 5.995653 8.479610 6.443855 7.706314 30 H 6.040817 3.869388 3.732819 2.650955 1.959601 31 H 4.723473 7.918067 6.919360 8.272998 8.672042 32 H 4.778695 7.816399 6.183705 7.859713 8.248864 33 H 4.267052 1.094592 4.200084 2.164365 2.797442 34 H 2.506259 1.093359 3.223489 2.170728 2.864848 35 H 4.161683 4.257852 1.095960 3.025044 2.912735 36 H 4.938869 2.142802 3.146180 1.097853 2.191606 37 H 4.405343 2.657741 3.351248 2.210201 1.099492 38 H 3.990354 4.268680 2.199453 3.339234 2.178017 39 H 2.426832 3.123851 2.170767 2.821268 2.165796 40 H 4.513537 5.827361 2.782957 4.937523 5.125277 41 H 2.059176 4.591737 5.182398 5.466782 5.725709 21 22 23 24 25 21 C 0.000000 22 C 5.476309 0.000000 23 C 3.151930 2.385818 0.000000 24 C 4.413957 1.411158 1.397980 0.000000 25 C 3.730311 3.512535 2.206401 2.116746 0.000000 26 C 4.512834 2.304646 2.218370 2.662531 4.355255 27 H 7.565860 7.761084 6.927001 7.668673 8.260490 28 H 8.595115 8.996803 8.027369 8.527016 8.385757 29 H 8.824662 10.945229 9.417634 10.349537 10.039496 30 H 3.221356 8.430362 6.047470 7.297058 6.176200 31 H 7.500068 2.042723 4.428430 3.321938 5.261168 32 H 7.008367 2.053724 4.006487 2.631948 4.086147 33 H 3.745147 6.934902 4.991202 6.314694 6.301426 34 H 3.021677 5.139250 3.290344 4.581385 4.878383 35 H 2.189062 5.559861 3.377656 4.200914 2.562394 36 H 3.303602 7.229278 4.997486 6.204739 5.377857 37 H 2.194791 7.101527 4.850334 6.231553 5.774041 38 H 1.092237 5.997309 3.798158 4.907219 4.041057 39 H 1.092018 4.890581 2.724525 4.044339 3.917379 40 H 4.078745 4.546449 3.234443 3.173813 1.082796 41 H 5.007474 3.266120 3.207001 3.749937 5.391109 26 27 28 29 30 26 C 0.000000 27 H 6.431489 0.000000 28 H 8.477127 3.853604 0.000000 29 H 9.768316 4.458798 3.647364 0.000000 30 H 7.337742 7.961582 8.362461 7.503724 0.000000 31 H 3.844221 8.929559 10.191661 12.463062 10.471696 32 H 4.353789 9.277473 9.946854 12.326185 9.892066 33 H 5.173868 4.612855 6.518917 5.844082 3.854424 34 H 3.436855 4.697283 6.607340 6.887269 4.536354 35 H 5.425295 8.116141 8.167054 8.941066 3.747648 36 H 6.144180 5.761896 6.069410 5.710732 2.385414 37 H 5.571663 7.029621 8.456648 7.801542 2.353871 38 H 5.214978 8.653445 9.600857 9.760061 3.429733 39 H 3.634477 7.269678 8.741692 9.045499 4.064485 40 H 5.418736 8.894254 8.623111 10.242425 6.108486 41 H 1.087740 6.199828 8.704141 9.751173 7.656367 31 32 33 34 35 31 H 0.000000 32 H 1.749062 0.000000 33 H 8.778023 8.784138 0.000000 34 H 6.989689 7.012774 1.797436 0.000000 35 H 7.521993 6.570194 5.061883 4.270543 0.000000 36 H 9.199001 8.719376 2.518805 3.058683 3.552899 37 H 9.089125 8.850015 2.483187 2.914187 3.962305 38 H 7.969719 7.386658 4.692841 4.078915 2.404385 39 H 6.868197 6.604538 3.612314 2.587377 3.043671 40 H 6.189919 4.854690 6.812949 5.574002 2.376693 41 H 4.491858 5.271485 5.078001 3.512352 6.211835 36 37 38 39 40 36 H 0.000000 37 H 2.780612 0.000000 38 H 4.120012 2.719111 0.000000 39 H 3.870603 2.418328 1.783708 0.000000 40 H 5.507096 6.109051 4.234006 4.511673 0.000000 41 H 6.470840 5.683042 5.730915 4.028045 6.438752 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.591487 -0.050479 -0.925570 2 15 0 -4.822465 -0.953505 0.710253 3 8 0 -3.497647 -0.047547 0.480691 4 8 0 -1.178909 0.336819 -0.306543 5 8 0 -2.444248 -1.602203 -1.256971 6 8 0 -6.071487 0.004465 0.465117 7 8 0 -4.838259 -1.130029 2.306152 8 8 0 1.226896 4.503124 0.128279 9 8 0 1.068867 1.587358 1.001337 10 8 0 -3.142215 0.852569 -1.954328 11 8 0 -4.832805 -2.180836 -0.120007 12 7 0 5.162426 -3.499266 0.319429 13 7 0 3.241735 0.670571 0.884953 14 7 0 4.543863 -0.915578 1.842225 15 7 0 3.838921 -2.628499 -1.379535 16 7 0 2.761030 -0.470552 -1.244957 17 6 0 -0.281920 1.241025 -1.002664 18 6 0 2.449076 1.888959 0.823708 19 6 0 0.271400 2.240802 0.005651 20 6 0 1.193303 3.302535 -0.636360 21 6 0 2.567210 2.653476 -0.505303 22 6 0 4.387058 -2.499842 -0.156832 23 6 0 3.320053 -0.369803 -0.028143 24 6 0 4.135075 -1.326030 0.584814 25 6 0 3.985468 0.259513 1.979190 26 6 0 3.074632 -1.627909 -1.838696 27 1 0 -3.301505 -2.080624 -1.128781 28 1 0 -4.136633 -1.726973 2.616584 29 1 0 -5.971201 0.888117 0.856208 30 1 0 0.336339 4.887887 0.133259 31 1 0 5.294699 -4.327995 -0.239047 32 1 0 5.565275 -3.435842 1.240841 33 1 0 -0.834919 1.760615 -1.791556 34 1 0 0.519452 0.634530 -1.433245 35 1 0 2.785493 2.502016 1.667576 36 1 0 -0.571389 2.716773 0.523762 37 1 0 0.924321 3.509704 -1.682120 38 1 0 3.363945 3.400359 -0.486360 39 1 0 2.742023 1.954846 -1.326192 40 1 0 4.074968 0.894556 2.851634 41 1 0 2.652933 -1.781057 -2.829602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632650 0.0898051 0.0773606 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2878.4361184701 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74378870 A.U. after 12 cycles Convg = 0.8968D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001949156 RMS 0.000200900 Step number 30 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+01 RLast= 1.96D-01 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00073 0.00250 0.00329 0.00406 0.00495 Eigenvalues --- 0.01282 0.01410 0.01465 0.02100 0.02192 Eigenvalues --- 0.02224 0.02338 0.02361 0.02391 0.02513 Eigenvalues --- 0.02890 0.02901 0.03028 0.03264 0.03936 Eigenvalues --- 0.04254 0.04310 0.04861 0.05024 0.05200 Eigenvalues --- 0.05289 0.05406 0.05462 0.05520 0.05534 Eigenvalues --- 0.05698 0.05956 0.06106 0.06351 0.06678 Eigenvalues --- 0.06990 0.07613 0.08027 0.09335 0.11646 Eigenvalues --- 0.11931 0.13836 0.14186 0.14674 0.14923 Eigenvalues --- 0.15130 0.15830 0.15930 0.15950 0.16000 Eigenvalues --- 0.16001 0.16016 0.16159 0.16244 0.16423 Eigenvalues --- 0.16902 0.17412 0.17488 0.19961 0.20319 Eigenvalues --- 0.21254 0.22182 0.22419 0.22951 0.23679 Eigenvalues --- 0.23976 0.24422 0.24965 0.24991 0.25025 Eigenvalues --- 0.25249 0.25852 0.26124 0.27541 0.28024 Eigenvalues --- 0.29111 0.32592 0.33907 0.34057 0.34270 Eigenvalues --- 0.34276 0.34357 0.34556 0.34641 0.38659 Eigenvalues --- 0.39054 0.39745 0.41417 0.43254 0.43923 Eigenvalues --- 0.44128 0.44804 0.47132 0.50234 0.50771 Eigenvalues --- 0.51101 0.51291 0.52118 0.53273 0.53515 Eigenvalues --- 0.56349 0.56592 0.59774 0.61100 0.61473 Eigenvalues --- 0.63167 0.65257 0.77279 0.77410 0.81465 Eigenvalues --- 0.90735 0.93635 0.95032 0.98247 0.99882 Eigenvalues --- 1.02710 1.053311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.443 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26158 0.11805 0.38444 -0.76408 Cosine: 0.560 > 0.500 Length: 1.301 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06381244 RMS(Int)= 0.00181568 Iteration 2 RMS(Cart)= 0.00336277 RMS(Int)= 0.00005068 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00005058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16139 -0.00015 0.00107 -0.00097 0.00010 3.16149 R2 3.00494 0.00028 -0.00012 0.00035 0.00022 3.00517 R3 3.01135 -0.00031 -0.00084 0.00039 -0.00045 3.01090 R4 2.78832 0.00028 0.00001 0.00009 0.00010 2.78841 R5 3.06381 0.00028 -0.00127 -0.00109 -0.00236 3.06145 R6 3.01046 0.00025 -0.00108 -0.00113 -0.00221 3.00825 R7 3.03435 -0.00018 -0.00061 0.00022 -0.00039 3.03397 R8 2.80023 0.00023 0.00024 0.00027 0.00051 2.80074 R9 2.74288 0.00037 -0.00126 0.00030 -0.00097 2.74191 R10 1.87093 0.00042 0.00068 0.00048 0.00116 1.87209 R11 1.83591 0.00049 -0.00072 0.00015 -0.00057 1.83534 R12 1.83701 0.00051 -0.00068 0.00031 -0.00037 1.83664 R13 2.69060 0.00025 -0.00067 0.00071 0.00004 2.69063 R14 1.83329 0.00000 -0.00001 0.00003 0.00002 1.83330 R15 2.69078 0.00024 -0.00092 0.00062 -0.00030 2.69048 R16 2.70853 -0.00007 0.00043 0.00008 0.00051 2.70904 R17 2.55419 0.00018 -0.00014 0.00027 0.00013 2.55432 R18 1.90496 0.00020 -0.00028 0.00022 -0.00007 1.90489 R19 1.90414 0.00020 -0.00027 0.00022 -0.00006 1.90408 R20 2.74923 -0.00042 0.00137 -0.00082 0.00056 2.74979 R21 2.62002 0.00025 -0.00059 0.00021 -0.00037 2.61965 R22 2.61812 0.00009 -0.00018 -0.00004 -0.00022 2.61789 R23 2.61620 0.00022 -0.00052 0.00008 -0.00044 2.61576 R24 2.47215 -0.00015 0.00028 -0.00006 0.00021 2.47237 R25 2.54378 -0.00000 -0.00000 -0.00010 -0.00010 2.54368 R26 2.53262 -0.00001 0.00010 0.00008 0.00018 2.53280 R27 2.53765 -0.00005 0.00020 -0.00002 0.00019 2.53784 R28 2.52853 0.00002 -0.00016 -0.00010 -0.00026 2.52827 R29 2.87984 0.00002 0.00057 0.00046 0.00104 2.88088 R30 2.06848 -0.00005 0.00012 -0.00009 0.00003 2.06851 R31 2.06615 -0.00001 -0.00010 -0.00017 -0.00027 2.06588 R32 2.90595 -0.00002 -0.00004 -0.00022 -0.00026 2.90569 R33 2.07106 0.00003 -0.00005 0.00002 -0.00003 2.07103 R34 2.92105 -0.00012 0.00014 -0.00051 -0.00036 2.92069 R35 2.07464 0.00002 -0.00008 0.00001 -0.00008 2.07457 R36 2.88211 -0.00008 0.00018 -0.00033 -0.00015 2.88196 R37 2.07774 -0.00004 0.00011 -0.00014 -0.00003 2.07771 R38 2.06403 -0.00000 0.00001 -0.00005 -0.00004 2.06399 R39 2.06361 0.00000 -0.00003 0.00007 0.00003 2.06365 R40 2.66670 -0.00007 0.00013 0.00003 0.00017 2.66687 R41 2.64180 -0.00005 0.00019 -0.00004 0.00016 2.64196 R42 2.04619 0.00011 -0.00026 0.00016 -0.00010 2.04609 R43 2.05553 0.00013 -0.00027 0.00020 -0.00007 2.05546 A1 1.72492 -0.00058 0.00001 -0.00158 -0.00158 1.72334 A2 1.79935 0.00051 0.00139 -0.00115 0.00024 1.79959 A3 1.96366 0.00003 -0.00069 0.00175 0.00106 1.96472 A4 1.80909 0.00006 0.00203 0.00231 0.00434 1.81343 A5 2.04196 -0.00015 -0.00099 -0.00112 -0.00211 2.03985 A6 2.07768 0.00008 -0.00121 -0.00044 -0.00165 2.07603 A7 1.85757 -0.00008 0.00137 0.00070 0.00207 1.85964 A8 1.78257 0.00022 -0.00160 0.00111 -0.00049 1.78208 A9 1.97055 0.00028 0.00020 -0.00167 -0.00148 1.96907 A10 1.78373 -0.00039 0.00193 -0.00079 0.00114 1.78488 A11 1.98928 -0.00003 -0.00158 0.00135 -0.00022 1.98906 A12 2.05528 -0.00003 -0.00006 -0.00054 -0.00060 2.05468 A13 2.16597 0.00195 0.00377 0.00231 0.00608 2.17205 A14 2.11064 -0.00014 0.00282 0.00007 0.00290 2.11354 A15 1.94294 -0.00005 0.00528 -0.00013 0.00515 1.94809 A16 1.98676 -0.00003 0.00102 0.00101 0.00203 1.98879 A17 1.95821 0.00001 0.00030 -0.00016 0.00014 1.95835 A18 1.89181 -0.00014 0.00028 -0.00042 -0.00014 1.89167 A19 1.93487 -0.00007 0.00030 -0.00021 0.00008 1.93495 A20 2.08053 -0.00002 0.00002 -0.00024 -0.00065 2.07988 A21 2.10020 0.00001 -0.00016 -0.00021 -0.00079 2.09941 A22 2.10122 0.00001 -0.00018 -0.00020 -0.00082 2.10040 A23 2.25426 -0.00013 0.00125 -0.00033 0.00092 2.25518 A24 2.18243 0.00011 -0.00139 0.00071 -0.00068 2.18176 A25 1.84128 0.00001 -0.00001 0.00014 0.00013 1.84140 A26 1.80839 0.00000 -0.00004 0.00010 0.00005 1.80844 A27 2.06242 -0.00000 -0.00001 -0.00004 -0.00005 2.06237 A28 1.94917 -0.00006 0.00026 -0.00019 0.00007 1.94924 A29 1.89204 -0.00004 0.00373 0.00099 0.00472 1.89676 A30 1.90620 0.00006 0.00062 0.00022 0.00084 1.90705 A31 1.87157 0.00001 -0.00390 -0.00141 -0.00532 1.86626 A32 1.92717 -0.00015 -0.00184 -0.00130 -0.00314 1.92402 A33 1.93731 0.00010 0.00067 0.00071 0.00140 1.93870 A34 1.92813 0.00002 0.00074 0.00080 0.00154 1.92967 A35 1.92356 -0.00002 0.00027 -0.00037 -0.00010 1.92345 A36 1.86250 -0.00003 0.00049 -0.00027 0.00021 1.86271 A37 1.89650 0.00001 -0.00007 -0.00004 -0.00012 1.89638 A38 1.99422 0.00008 -0.00022 0.00063 0.00042 1.99464 A39 1.84295 -0.00003 -0.00065 0.00033 -0.00033 1.84262 A40 1.94311 -0.00001 0.00019 -0.00030 -0.00012 1.94300 A41 1.94181 0.00004 0.00065 0.00024 0.00089 1.94270 A42 1.84402 0.00004 -0.00022 -0.00009 -0.00031 1.84372 A43 1.87228 -0.00001 -0.00074 0.00018 -0.00056 1.87172 A44 1.97399 -0.00003 -0.00031 0.00055 0.00023 1.97422 A45 1.89436 0.00000 0.00007 -0.00061 -0.00054 1.89382 A46 1.93485 -0.00004 0.00053 -0.00026 0.00027 1.93512 A47 1.95003 -0.00003 0.00049 -0.00055 -0.00006 1.94997 A48 1.86654 -0.00003 0.00049 -0.00045 0.00005 1.86659 A49 1.93658 0.00001 0.00011 -0.00035 -0.00025 1.93634 A50 1.78162 0.00006 0.00001 0.00031 0.00031 1.78193 A51 1.95903 -0.00002 -0.00042 0.00042 0.00000 1.95903 A52 1.96308 0.00000 -0.00065 0.00063 -0.00001 1.96307 A53 1.78917 -0.00001 0.00080 -0.00056 0.00023 1.78940 A54 1.96169 -0.00002 0.00004 -0.00000 0.00004 1.96173 A55 1.92187 0.00003 -0.00005 -0.00008 -0.00013 1.92174 A56 1.94722 -0.00001 -0.00006 0.00055 0.00050 1.94772 A57 1.93037 0.00000 -0.00033 -0.00001 -0.00034 1.93003 A58 1.91106 0.00001 -0.00035 0.00007 -0.00028 1.91078 A59 2.07485 0.00002 -0.00000 0.00009 0.00008 2.07494 A60 2.13212 -0.00001 -0.00008 -0.00009 -0.00017 2.13195 A61 2.07621 -0.00001 0.00008 0.00000 0.00008 2.07629 A62 2.25176 0.00002 0.00014 -0.00004 0.00010 2.25187 A63 1.83117 -0.00009 0.00013 -0.00013 -0.00001 1.83116 A64 2.20022 0.00007 -0.00026 0.00017 -0.00008 2.20014 A65 2.30665 -0.00004 0.00005 0.00005 0.00010 2.30676 A66 1.94721 0.00005 -0.00006 0.00003 -0.00003 1.94718 A67 2.02932 -0.00001 0.00000 -0.00008 -0.00008 2.02925 A68 1.99649 0.00003 -0.00002 -0.00010 -0.00012 1.99637 A69 2.10219 -0.00005 0.00026 -0.00011 0.00015 2.10234 A70 2.18448 0.00002 -0.00024 0.00023 -0.00001 2.18447 A71 2.24902 0.00001 -0.00008 0.00014 0.00006 2.24908 A72 2.01316 -0.00000 0.00002 -0.00010 -0.00008 2.01308 A73 2.02101 -0.00001 0.00006 -0.00004 0.00002 2.02102 D1 -2.64859 -0.00068 0.00519 -0.00829 -0.00311 -2.65170 D2 -0.79255 -0.00067 0.00763 -0.00658 0.00106 -0.79149 D3 1.46745 -0.00017 0.00668 -0.00684 -0.00016 1.46729 D4 -2.45935 0.00043 -0.01101 0.00199 -0.00902 -2.46837 D5 1.97581 0.00005 -0.01294 0.00314 -0.00980 1.96600 D6 -0.34878 0.00000 -0.01234 0.00251 -0.00983 -0.35860 D7 0.75724 0.00029 -0.04044 -0.01083 -0.05127 0.70597 D8 2.54852 -0.00016 -0.03943 -0.01219 -0.05162 2.49690 D9 -1.43076 -0.00024 -0.03987 -0.01190 -0.05177 -1.48252 D10 -1.74518 -0.00039 0.03547 0.00493 0.04040 -1.70478 D11 2.67427 -0.00002 0.03353 0.00516 0.03869 2.71296 D12 0.44992 -0.00030 0.03460 0.00605 0.04065 0.49057 D13 -0.73664 0.00011 -0.00814 -0.00275 -0.01089 -0.74753 D14 1.12626 0.00017 -0.00874 -0.00162 -0.01035 1.11591 D15 -2.92034 -0.00017 -0.00837 -0.00203 -0.01040 -2.93074 D16 -1.25535 -0.00020 -0.00938 -0.00028 -0.00966 -1.26501 D17 3.10747 -0.00006 -0.01095 -0.00112 -0.01207 3.09540 D18 0.91348 0.00032 -0.01042 -0.00190 -0.01232 0.90116 D19 2.35982 -0.00033 -0.06883 -0.03314 -0.10194 2.25788 D20 0.25920 -0.00016 -0.06917 -0.03228 -0.10146 0.15774 D21 -1.83052 -0.00023 -0.06815 -0.03254 -0.10070 -1.93122 D22 -1.10741 -0.00002 0.00297 -0.00301 -0.00004 -1.10745 D23 -3.04317 -0.00006 0.00246 -0.00287 -0.00041 -3.04357 D24 1.09324 -0.00005 0.00287 -0.00314 -0.00027 1.09296 D25 -2.31062 -0.00010 0.00441 -0.00325 0.00117 -2.30945 D26 -0.13610 -0.00004 0.00463 -0.00287 0.00176 -0.13434 D27 1.96096 -0.00006 0.00509 -0.00341 0.00168 1.96264 D28 1.89723 0.00005 -0.00334 0.00278 -0.00056 1.89667 D29 -0.25143 0.00004 -0.00320 0.00203 -0.00117 -0.25260 D30 -2.31650 0.00006 -0.00334 0.00229 -0.00105 -2.31756 D31 -0.02706 -0.00010 -0.01088 -0.00682 -0.01769 -0.04475 D32 3.11598 -0.00008 -0.00998 -0.00654 -0.01650 3.09948 D33 -3.11550 0.00007 0.01152 0.00706 0.01857 -3.09693 D34 0.02754 0.00009 0.01242 0.00735 0.01976 0.04730 D35 1.23438 -0.00004 0.00742 -0.00144 0.00598 1.24036 D36 -0.86240 -0.00004 0.00674 -0.00125 0.00549 -0.85691 D37 -3.00368 -0.00006 0.00711 -0.00150 0.00561 -2.99807 D38 -1.78137 -0.00005 0.00916 -0.00773 0.00143 -1.77995 D39 2.40503 -0.00005 0.00848 -0.00755 0.00094 2.40597 D40 0.26375 -0.00007 0.00885 -0.00779 0.00106 0.26481 D41 0.09600 -0.00001 -0.00012 -0.00482 -0.00495 0.09105 D42 -3.05390 -0.00002 0.00109 -0.00435 -0.00326 -3.05716 D43 3.13076 0.00001 -0.00171 0.00056 -0.00114 3.12961 D44 -0.01915 -0.00000 -0.00049 0.00104 0.00055 -0.01859 D45 3.06226 0.00002 -0.00134 0.00373 0.00239 3.06465 D46 -0.08622 -0.00000 -0.00091 0.00501 0.00410 -0.08212 D47 0.02183 0.00003 -0.00005 -0.00129 -0.00134 0.02049 D48 -3.12665 0.00000 0.00038 -0.00001 0.00037 -3.12628 D49 -3.13861 0.00001 0.00043 -0.00000 0.00042 -3.13818 D50 0.00062 0.00003 -0.00088 -0.00019 -0.00107 -0.00044 D51 -0.01393 -0.00004 0.00057 0.00091 0.00148 -0.01246 D52 3.13492 -0.00001 0.00011 -0.00043 -0.00033 3.13459 D53 -3.13950 0.00002 0.00157 0.00085 0.00242 -3.13707 D54 0.00069 0.00000 0.00070 0.00057 0.00127 0.00196 D55 0.00244 0.00001 -0.00044 -0.00049 -0.00093 0.00151 D56 -3.13872 -0.00000 0.00024 -0.00007 0.00017 -3.13855 D57 3.13209 0.00000 0.00080 0.00094 0.00174 3.13383 D58 0.00043 0.00001 -0.00066 0.00037 -0.00029 0.00014 D59 -0.00293 -0.00001 0.00038 0.00002 0.00040 -0.00254 D60 3.13822 -0.00000 -0.00031 -0.00040 -0.00071 3.13751 D61 1.11680 0.00002 -0.00652 -0.00068 -0.00719 1.10961 D62 -3.09411 0.00008 -0.00656 -0.00025 -0.00680 -3.10091 D63 -0.93934 0.00000 -0.00604 -0.00066 -0.00669 -0.94603 D64 -3.07887 -0.00002 -0.00455 -0.00057 -0.00512 -3.08399 D65 -1.00659 0.00004 -0.00459 -0.00014 -0.00473 -1.01132 D66 1.14818 -0.00003 -0.00407 -0.00055 -0.00462 1.14356 D67 -0.93445 -0.00003 -0.00442 0.00003 -0.00439 -0.93884 D68 1.13783 0.00003 -0.00446 0.00046 -0.00400 1.13382 D69 -2.99059 -0.00004 -0.00394 0.00005 -0.00389 -2.99448 D70 0.46761 0.00002 -0.00407 0.00246 -0.00161 0.46600 D71 2.56052 -0.00001 -0.00363 0.00277 -0.00086 2.55966 D72 -1.58696 0.00001 -0.00409 0.00280 -0.00129 -1.58825 D73 2.59819 0.00001 -0.00351 0.00219 -0.00132 2.59687 D74 -1.59210 -0.00001 -0.00307 0.00251 -0.00057 -1.59266 D75 0.54362 0.00000 -0.00353 0.00254 -0.00100 0.54262 D76 -1.59920 0.00003 -0.00438 0.00284 -0.00154 -1.60073 D77 0.49371 0.00000 -0.00394 0.00316 -0.00078 0.49292 D78 2.62942 0.00002 -0.00440 0.00319 -0.00121 2.62821 D79 -1.45689 0.00003 -0.00047 0.00037 -0.00010 -1.45699 D80 0.53212 0.00001 0.00031 -0.00021 0.00010 0.53222 D81 2.63801 0.00004 -0.00066 0.00094 0.00028 2.63828 D82 2.69821 -0.00003 -0.00094 -0.00019 -0.00113 2.69708 D83 -1.59596 -0.00004 -0.00016 -0.00077 -0.00093 -1.59690 D84 0.50992 -0.00001 -0.00113 0.00038 -0.00075 0.50916 D85 0.56592 0.00002 -0.00120 0.00040 -0.00079 0.56513 D86 2.55494 0.00001 -0.00042 -0.00017 -0.00060 2.55434 D87 -1.62237 0.00004 -0.00139 0.00097 -0.00042 -1.62279 D88 1.45678 -0.00004 0.00294 -0.00207 0.00087 1.45765 D89 -0.64616 -0.00000 0.00244 -0.00201 0.00044 -0.64572 D90 -2.77788 -0.00001 0.00317 -0.00247 0.00069 -2.77719 D91 -0.59311 -0.00003 0.00219 -0.00141 0.00078 -0.59233 D92 -2.69604 0.00001 0.00169 -0.00135 0.00034 -2.69570 D93 1.45542 -0.00000 0.00242 -0.00182 0.00060 1.45602 D94 -2.69617 -0.00005 0.00301 -0.00242 0.00059 -2.69558 D95 1.48408 -0.00001 0.00251 -0.00235 0.00016 1.48423 D96 -0.64765 -0.00002 0.00323 -0.00282 0.00041 -0.64724 D97 -0.00660 0.00001 -0.00319 -0.00072 -0.00391 -0.01051 D98 3.13744 -0.00002 -0.00183 -0.00053 -0.00236 3.13508 D99 3.13644 0.00003 -0.00229 -0.00043 -0.00272 3.13373 D100 -0.00270 0.00000 -0.00093 -0.00024 -0.00117 -0.00387 D101 0.01213 -0.00002 0.00087 -0.00057 0.00030 0.01244 D102 -3.13141 0.00000 -0.00021 -0.00072 -0.00093 -3.13234 D103 -3.13745 -0.00003 0.00204 -0.00011 0.00193 -3.13551 D104 0.00219 -0.00001 0.00096 -0.00026 0.00070 0.00289 Item Value Threshold Converged? Maximum Force 0.001949 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.378891 0.010000 NO RMS Displacement 0.064392 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913721 0.000000 3 O 1.672987 1.620048 0.000000 4 O 1.590266 3.996979 2.477169 0.000000 5 O 1.593298 3.160053 2.558633 2.507008 0.000000 6 O 3.730113 1.591895 2.574463 4.955731 4.300188 7 O 4.090862 1.605506 2.508611 4.737827 4.351486 8 O 5.985272 8.117449 6.527854 4.835495 7.242824 9 O 4.426902 6.363899 4.811531 2.887840 5.306624 10 O 1.475565 3.636471 2.621290 2.612984 2.644188 11 O 3.211221 1.482085 2.585253 4.441672 2.717242 12 N 8.655112 10.310145 9.292549 7.435181 8.179441 13 N 6.165106 8.180915 6.728241 4.586370 6.590144 14 N 7.732676 9.382146 8.131341 6.234511 7.817791 15 N 7.034356 9.093174 7.993204 5.923497 6.535377 16 N 5.445030 7.859892 6.498475 4.127911 5.449194 17 C 2.649097 5.329041 3.770754 1.450957 3.581516 18 C 5.668419 7.755258 6.202562 4.104435 6.426484 19 C 3.749026 6.016839 4.397533 2.417851 4.876494 20 C 5.037590 7.463123 5.846261 3.814858 6.136142 21 C 5.836597 8.283695 6.678308 4.409153 6.658595 22 C 7.510621 9.379122 8.254266 6.245582 7.147896 23 C 6.034568 8.179969 6.807431 4.559705 6.150094 24 C 7.063376 8.943019 7.693852 5.635282 6.989860 25 C 7.207676 8.916162 7.559034 5.643120 7.552594 26 C 6.041939 8.359757 7.153453 4.927411 5.696114 27 H 2.164032 2.631036 2.585356 3.313780 0.990668 28 H 4.237319 2.168338 2.794381 4.663711 4.283809 29 H 3.917080 2.175454 2.677395 4.959556 4.787389 30 H 5.772076 7.763083 6.222197 4.823119 7.157068 31 H 9.079840 10.710396 9.776662 7.970900 8.448265 32 H 9.152387 10.663820 9.649934 7.871212 8.760140 33 H 2.660448 5.455502 3.969519 2.086027 3.717620 34 H 3.265584 5.987880 4.509909 2.055275 3.761005 35 H 6.469976 8.339656 6.808824 4.931244 7.323602 36 H 3.652092 5.564374 3.976796 2.600693 5.007928 37 H 5.041688 7.654584 6.073021 4.049891 6.115059 38 H 6.890055 9.315787 7.703303 5.482788 7.742999 39 H 5.732321 8.348566 6.780862 4.360569 6.342627 40 H 7.712948 9.250248 7.895980 6.149602 8.203903 41 H 5.944974 8.370249 7.225999 5.051422 5.472969 6 7 8 9 10 6 O 0.000000 7 O 2.489525 0.000000 8 O 8.487963 8.526370 0.000000 9 O 7.238085 6.567507 3.047501 0.000000 10 O 3.867425 4.993635 5.945271 5.135882 0.000000 11 O 2.578235 2.643524 8.990817 7.071218 3.963332 12 N 11.760086 10.397459 8.920382 6.568678 9.765553 13 N 9.271190 8.318920 4.396603 2.361260 6.995059 14 N 10.663175 9.291173 6.581358 4.364682 8.783802 15 N 10.450892 9.511813 7.743738 5.582463 7.971737 16 N 9.019630 8.386043 5.383660 3.489326 6.196176 17 C 6.093432 6.115109 3.768115 2.442852 3.041973 18 C 8.646188 7.956809 2.969104 1.423742 6.291423 19 C 6.674556 6.512768 2.458688 1.433564 4.096112 20 C 7.998951 8.021614 1.423822 2.374514 5.085995 21 C 9.033935 8.738250 2.370449 2.377261 6.139082 22 C 10.766592 9.584835 7.688917 5.394159 8.549504 23 C 9.380012 8.460173 5.306439 3.158869 6.916400 24 C 10.253966 9.062318 6.531073 4.252775 8.080485 25 C 10.073428 8.832137 5.390150 3.349423 8.158616 26 C 9.612701 8.928371 6.699144 4.740346 6.844043 27 H 3.787955 3.890394 8.061421 6.110811 3.073730 28 H 3.371455 0.971910 8.592989 6.349910 5.356035 29 H 0.971221 2.727915 7.988829 6.962556 3.952095 30 H 7.966402 8.207336 0.970142 3.490368 5.571795 31 H 12.187810 10.856076 9.730456 7.375901 10.183106 32 H 12.116508 10.609411 9.115836 6.745438 10.308172 33 H 5.988464 6.447694 3.929643 3.384301 2.487073 34 H 6.902544 6.769862 4.231601 2.676112 3.773913 35 H 9.164288 8.384223 2.968829 2.055802 7.072622 36 H 6.035692 5.989444 2.565189 2.047740 3.883304 37 H 8.094122 8.407905 2.086930 3.304042 4.823608 38 H 10.011222 9.732491 2.482427 3.281122 7.110463 39 H 9.181657 8.926187 3.301995 2.890479 6.048105 40 H 10.330356 9.033331 5.344330 3.593912 8.633359 41 H 9.570033 9.111263 7.090772 5.346255 6.609154 11 12 13 14 15 11 O 0.000000 12 N 10.164309 0.000000 13 N 8.629662 4.625552 0.000000 14 N 9.681500 3.062094 2.264365 0.000000 15 N 8.861552 2.323081 4.045708 3.716149 0.000000 16 N 7.923119 4.169842 2.463656 3.592568 2.415922 17 C 5.769582 7.343234 4.038251 6.003368 5.670183 18 C 8.386041 6.054490 1.455125 3.645738 5.215572 19 C 6.734416 7.550730 3.472896 5.620610 6.196459 20 C 8.150676 7.933194 3.665868 5.929773 6.537140 21 C 8.849640 6.727548 2.514372 4.707171 5.502268 22 C 9.293500 1.351685 3.528192 2.555450 1.346056 23 C 8.390194 3.648203 1.386257 2.300693 2.682867 24 C 9.078693 2.418460 2.207745 1.384202 2.375547 25 C 9.387784 4.274217 1.385329 1.308320 4.432046 26 C 8.194564 3.538252 3.567631 4.026638 1.340298 27 H 1.836640 8.863268 7.449039 8.574895 7.320561 28 H 2.855396 9.667968 7.892069 8.666643 8.922389 29 H 3.416340 11.937296 9.114794 10.599591 10.666206 30 H 8.715063 9.679546 5.177084 7.370085 8.430360 31 H 10.430516 1.008024 5.518882 4.066406 2.511402 32 H 10.609939 1.007598 4.731079 2.784678 3.239665 33 H 5.865866 8.258798 4.998679 7.023399 6.433278 34 H 6.221067 6.465546 3.579357 5.419768 4.661284 35 H 9.096017 6.593530 2.043240 3.846711 6.059298 36 H 6.479655 8.462796 4.342356 6.410866 7.190305 37 H 8.242102 8.431089 4.474255 6.715696 6.801277 38 H 9.922273 7.172999 3.058040 5.044088 6.111042 39 H 8.736532 6.188475 2.605554 4.639473 4.711934 40 H 9.861925 5.186513 2.147559 2.124985 5.510858 41 H 8.070922 4.377988 4.489269 5.113552 2.056070 16 17 18 19 20 16 N 0.000000 17 C 3.504537 0.000000 18 C 3.154416 3.349636 0.000000 19 C 3.890880 1.524497 2.352873 0.000000 20 C 4.131356 2.561799 2.388980 1.545563 0.000000 21 C 3.215720 3.219983 1.537625 2.388002 1.525069 22 C 2.818855 6.046184 4.897496 6.282681 6.640875 23 C 1.342966 4.067412 2.567024 4.015872 4.287257 24 C 2.443039 5.352555 3.638624 5.291990 5.618829 25 C 3.525207 5.297343 2.519782 4.648377 4.888329 26 C 1.337901 4.499363 4.455969 5.124682 5.412782 27 H 6.380199 4.490518 7.292479 5.710238 7.020945 28 H 7.977857 6.081310 7.685975 6.482967 8.022899 29 H 9.077284 5.993889 8.370853 6.371961 7.647638 30 H 6.041847 3.869096 3.733615 2.650694 1.959533 31 H 4.723116 7.919126 6.919408 8.273470 8.672047 32 H 4.778147 7.815810 6.183453 7.858900 8.248639 33 H 4.274930 1.094607 4.201000 2.162585 2.797379 34 H 2.512961 1.093217 3.226997 2.172105 2.864719 35 H 4.161963 4.259170 1.095944 3.025828 2.913521 36 H 4.942460 2.142852 3.146287 1.097813 2.191601 37 H 4.404840 2.657947 3.351125 2.210018 1.099476 38 H 3.988498 4.269989 2.199346 3.339374 2.178286 39 H 2.425256 3.125409 2.170565 2.821507 2.165495 40 H 4.513469 5.825487 2.782263 4.935333 5.125046 41 H 2.059036 4.597540 5.183291 5.470523 5.726183 21 22 23 24 25 21 C 0.000000 22 C 5.475732 0.000000 23 C 3.151400 2.385905 0.000000 24 C 4.413585 1.411246 1.398064 0.000000 25 C 3.730596 3.512596 2.206255 2.116692 0.000000 26 C 4.512129 2.304644 2.218388 2.662603 4.355138 27 H 7.593055 7.908562 7.028796 7.790283 8.339616 28 H 8.578517 8.933931 7.978658 8.459390 8.306656 29 H 8.758495 10.910519 9.362209 10.280517 9.907127 30 H 3.221300 8.431489 6.048450 7.298154 6.177003 31 H 7.500426 2.042378 4.428095 3.321539 5.260745 32 H 7.008981 2.053307 4.006003 2.631432 4.085824 33 H 3.747565 6.941671 4.996372 6.319646 6.302014 34 H 3.023716 5.145503 3.296184 4.587167 4.881808 35 H 2.188846 5.559484 3.377471 4.200446 2.561657 36 H 3.303581 7.232444 4.999802 6.206864 5.376862 37 H 2.194701 7.100999 4.849801 6.231130 5.773692 38 H 1.092216 5.995333 3.796642 4.905878 4.041841 39 H 1.092034 4.889501 2.723353 4.043579 3.917556 40 H 4.079554 4.546434 3.234261 3.173677 1.082742 41 H 5.006897 3.266047 3.206999 3.749969 5.390956 26 27 28 29 30 26 C 0.000000 27 H 6.568310 0.000000 28 H 8.450490 3.875906 0.000000 29 H 9.790265 4.434937 3.646897 0.000000 30 H 7.338662 7.911800 8.379576 7.405279 0.000000 31 H 3.844027 9.092242 10.111920 12.434291 10.472169 32 H 4.353293 9.420531 9.849087 12.247636 9.892400 33 H 5.183020 4.583453 6.556007 5.881769 3.850559 34 H 3.443274 4.737603 6.614795 6.900447 4.535640 35 H 5.425301 8.144678 8.121935 8.799155 3.749786 36 H 6.148251 5.719968 6.082893 5.609833 2.385300 37 H 5.571040 7.012848 8.477132 7.786864 2.353477 38 H 5.212662 8.678742 9.581617 9.684410 3.430028 39 H 3.632931 7.314928 8.727951 9.014007 4.064104 40 H 5.418567 8.956102 8.535792 10.076352 6.109190 41 H 1.087703 6.338595 8.693646 9.811456 7.657222 31 32 33 34 35 31 H 0.000000 32 H 1.748597 0.000000 33 H 8.782697 8.786417 0.000000 34 H 6.993365 7.015717 1.798292 0.000000 35 H 7.521205 6.569276 5.062478 4.274170 0.000000 36 H 9.199426 8.718199 2.514434 3.059527 3.553825 37 H 9.088714 8.849537 2.484124 2.911969 3.962912 38 H 7.969875 7.387753 4.695276 4.080671 2.404006 39 H 6.868593 6.605281 3.616679 2.589206 3.043232 40 H 6.189388 4.854317 6.811434 5.576261 2.375897 41 H 4.491663 5.270933 5.088472 3.517947 6.211996 36 37 38 39 40 36 H 0.000000 37 H 2.780763 0.000000 38 H 4.120055 2.719439 0.000000 39 H 3.870763 2.417813 1.783525 0.000000 40 H 5.504269 6.108896 4.236258 4.512463 0.000000 41 H 6.475268 5.682502 5.728705 4.026655 6.438549 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.622570 -0.006352 -0.949712 2 15 0 -4.789383 -1.001207 0.725087 3 8 0 -3.452338 -0.114794 0.498946 4 8 0 -1.169708 0.289037 -0.374489 5 8 0 -2.541626 -1.522064 -1.434133 6 8 0 -6.023083 -0.005204 0.583342 7 8 0 -4.749976 -1.272420 2.307029 8 8 0 1.168742 4.484908 0.180781 9 8 0 1.033004 1.552848 1.000451 10 8 0 -3.198458 1.003930 -1.857994 11 8 0 -4.858500 -2.176990 -0.174543 12 7 0 5.212817 -3.465264 0.296718 13 7 0 3.218330 0.663478 0.906020 14 7 0 4.523764 -0.922912 1.858153 15 7 0 3.907229 -2.581698 -1.409580 16 7 0 2.796424 -0.441866 -1.254955 17 6 0 -0.278492 1.224854 -1.034229 18 6 0 2.412193 1.873707 0.852373 19 6 0 0.245009 2.213404 0.001534 20 6 0 1.164645 3.297498 -0.604909 21 6 0 2.544263 2.663846 -0.460079 22 6 0 4.430416 -2.468846 -0.174507 23 6 0 3.330529 -0.356821 -0.025705 24 6 0 4.147081 -1.313474 0.584737 25 6 0 3.946235 0.241613 2.006620 26 6 0 3.137887 -1.582886 -1.864426 27 1 0 -3.389162 -2.005644 -1.263087 28 1 0 -4.058443 -1.909367 2.553382 29 1 0 -5.893769 0.848401 1.028210 30 1 0 0.273313 4.858214 0.175772 31 1 0 5.355924 -4.287021 -0.269274 32 1 0 5.583935 -3.420696 1.232420 33 1 0 -0.827590 1.754277 -1.819320 34 1 0 0.537062 0.638002 -1.465045 35 1 0 2.726568 2.475057 1.712977 36 1 0 -0.612813 2.669414 0.512798 37 1 0 0.911954 3.519705 -1.651627 38 1 0 3.331026 3.419987 -0.413284 39 1 0 2.742869 1.982545 -1.290093 40 1 0 4.008471 0.859952 2.893251 41 1 0 2.736952 -1.723007 -2.865783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628261 0.0896489 0.0775336 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2878.1612360942 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74383310 A.U. after 12 cycles Convg = 0.8457D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000999816 RMS 0.000185415 Step number 31 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.16D-01 DXMaxT set to 6.48D-01 Eigenvalues --- 0.00063 0.00237 0.00322 0.00408 0.00492 Eigenvalues --- 0.01268 0.01362 0.01461 0.02099 0.02191 Eigenvalues --- 0.02224 0.02337 0.02358 0.02392 0.02517 Eigenvalues --- 0.02890 0.02915 0.03024 0.03262 0.03847 Eigenvalues --- 0.04247 0.04330 0.04857 0.05029 0.05209 Eigenvalues --- 0.05291 0.05430 0.05505 0.05519 0.05666 Eigenvalues --- 0.05796 0.05927 0.06038 0.06339 0.06677 Eigenvalues --- 0.06983 0.07624 0.08029 0.09340 0.11650 Eigenvalues --- 0.11967 0.13823 0.14216 0.14662 0.14966 Eigenvalues --- 0.15136 0.15812 0.15913 0.15986 0.16000 Eigenvalues --- 0.16003 0.16013 0.16162 0.16255 0.16412 Eigenvalues --- 0.17012 0.17326 0.17572 0.19961 0.20324 Eigenvalues --- 0.21261 0.22247 0.22434 0.22965 0.23685 Eigenvalues --- 0.23970 0.24335 0.24968 0.24982 0.25022 Eigenvalues --- 0.25275 0.25859 0.26041 0.27561 0.28029 Eigenvalues --- 0.29094 0.32588 0.33907 0.34056 0.34271 Eigenvalues --- 0.34282 0.34356 0.34556 0.34650 0.38521 Eigenvalues --- 0.39037 0.39747 0.41404 0.43232 0.43704 Eigenvalues --- 0.44057 0.44558 0.47417 0.50227 0.50772 Eigenvalues --- 0.51099 0.51319 0.52140 0.53329 0.53531 Eigenvalues --- 0.56455 0.56535 0.59569 0.61100 0.61891 Eigenvalues --- 0.64438 0.65204 0.77296 0.77573 0.79858 Eigenvalues --- 0.90744 0.93537 0.94682 0.98256 0.99921 Eigenvalues --- 1.02617 1.079051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.10450 -0.09809 0.17718 -0.08739 -0.09620 Cosine: 0.790 > 0.500 Length: 1.107 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04003391 RMS(Int)= 0.00063061 Iteration 2 RMS(Cart)= 0.00117093 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002395 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16149 -0.00083 -0.00002 -0.00086 -0.00087 3.16061 R2 3.00517 0.00024 0.00002 0.00047 0.00049 3.00565 R3 3.01090 -0.00033 0.00002 0.00031 0.00032 3.01122 R4 2.78841 0.00034 -0.00002 0.00014 0.00012 2.78853 R5 3.06145 0.00036 -0.00050 -0.00073 -0.00123 3.06022 R6 3.00825 0.00100 -0.00052 -0.00045 -0.00098 3.00727 R7 3.03397 -0.00020 -0.00006 0.00033 0.00027 3.03424 R8 2.80074 0.00019 0.00009 0.00023 0.00032 2.80105 R9 2.74191 0.00051 -0.00037 0.00056 0.00019 2.74211 R10 1.87209 0.00022 0.00017 0.00048 0.00065 1.87275 R11 1.83534 0.00077 -0.00023 0.00042 0.00018 1.83553 R12 1.83664 0.00067 -0.00021 0.00049 0.00028 1.83693 R13 2.69063 0.00028 -0.00018 0.00081 0.00063 2.69126 R14 1.83330 0.00002 0.00000 0.00004 0.00005 1.83335 R15 2.69048 0.00027 -0.00027 0.00083 0.00056 2.69104 R16 2.70904 -0.00019 0.00013 -0.00007 0.00007 2.70911 R17 2.55432 0.00025 -0.00002 0.00036 0.00034 2.55466 R18 1.90489 0.00026 -0.00008 0.00031 0.00024 1.90512 R19 1.90408 0.00026 -0.00007 0.00031 0.00024 1.90432 R20 2.74979 -0.00052 0.00041 -0.00100 -0.00059 2.74920 R21 2.61965 0.00030 -0.00016 0.00022 0.00005 2.61970 R22 2.61789 0.00014 -0.00008 0.00004 -0.00004 2.61785 R23 2.61576 0.00035 -0.00017 0.00020 0.00003 2.61579 R24 2.47237 -0.00018 0.00010 -0.00011 -0.00001 2.47236 R25 2.54368 -0.00000 -0.00002 -0.00008 -0.00010 2.54358 R26 2.53280 -0.00004 0.00004 0.00006 0.00009 2.53289 R27 2.53784 -0.00007 0.00007 -0.00004 0.00003 2.53787 R28 2.52827 0.00007 -0.00006 -0.00002 -0.00009 2.52818 R29 2.88088 -0.00008 0.00020 0.00040 0.00059 2.88147 R30 2.06851 -0.00009 0.00003 -0.00012 -0.00009 2.06842 R31 2.06588 -0.00004 -0.00004 -0.00032 -0.00035 2.06553 R32 2.90569 0.00002 -0.00005 0.00005 -0.00000 2.90569 R33 2.07103 0.00004 -0.00001 0.00003 0.00002 2.07105 R34 2.92069 -0.00011 0.00004 -0.00062 -0.00058 2.92011 R35 2.07457 0.00003 -0.00003 -0.00002 -0.00004 2.07452 R36 2.88196 -0.00007 0.00005 -0.00039 -0.00034 2.88163 R37 2.07771 -0.00003 0.00002 -0.00012 -0.00010 2.07760 R38 2.06399 0.00001 -0.00001 -0.00000 -0.00001 2.06398 R39 2.06365 -0.00002 -0.00001 0.00004 0.00003 2.06367 R40 2.66687 -0.00011 0.00006 -0.00006 0.00000 2.66687 R41 2.64196 -0.00007 0.00007 -0.00005 0.00002 2.64198 R42 2.04609 0.00014 -0.00007 0.00019 0.00012 2.04620 R43 2.05546 0.00016 -0.00008 0.00025 0.00018 2.05564 A1 1.72334 -0.00038 -0.00022 -0.00120 -0.00142 1.72192 A2 1.79959 -0.00010 0.00031 -0.00123 -0.00093 1.79866 A3 1.96472 0.00024 0.00015 0.00167 0.00182 1.96654 A4 1.81343 0.00025 0.00086 0.00210 0.00296 1.81640 A5 2.03985 -0.00017 -0.00038 -0.00116 -0.00154 2.03831 A6 2.07603 0.00008 -0.00058 -0.00034 -0.00092 2.07511 A7 1.85964 -0.00001 -0.00004 0.00085 0.00081 1.86044 A8 1.78208 0.00037 0.00009 0.00055 0.00063 1.78271 A9 1.96907 -0.00018 -0.00009 -0.00165 -0.00175 1.96733 A10 1.78488 -0.00043 0.00058 -0.00068 -0.00010 1.78477 A11 1.98906 0.00008 -0.00005 0.00059 0.00055 1.98961 A12 2.05468 0.00017 -0.00040 0.00048 0.00007 2.05476 A13 2.17205 0.00025 0.00130 0.00153 0.00284 2.17489 A14 2.11354 -0.00038 0.00068 -0.00058 0.00010 2.11364 A15 1.94809 -0.00027 0.00157 -0.00076 0.00081 1.94890 A16 1.98879 -0.00009 0.00049 0.00033 0.00082 1.98961 A17 1.95835 0.00003 -0.00012 0.00030 0.00018 1.95853 A18 1.89167 -0.00013 0.00009 -0.00055 -0.00046 1.89121 A19 1.93495 -0.00012 0.00011 -0.00040 -0.00029 1.93466 A20 2.07988 -0.00003 -0.00004 -0.00047 -0.00071 2.07917 A21 2.09941 0.00000 -0.00011 -0.00042 -0.00074 2.09867 A22 2.10040 0.00001 -0.00011 -0.00040 -0.00072 2.09968 A23 2.25518 -0.00026 0.00041 -0.00067 -0.00027 2.25491 A24 2.18176 0.00025 -0.00036 0.00102 0.00065 2.18241 A25 1.84140 0.00000 0.00002 0.00002 0.00004 1.84144 A26 1.80844 -0.00002 0.00002 -0.00009 -0.00007 1.80838 A27 2.06237 0.00000 -0.00002 0.00000 -0.00002 2.06235 A28 1.94924 -0.00009 0.00008 -0.00020 -0.00013 1.94911 A29 1.89676 -0.00011 0.00115 0.00107 0.00222 1.89898 A30 1.90705 0.00014 0.00019 0.00081 0.00100 1.90805 A31 1.86626 0.00009 -0.00120 -0.00122 -0.00242 1.86383 A32 1.92402 -0.00021 -0.00068 -0.00167 -0.00236 1.92167 A33 1.93870 0.00008 0.00023 0.00052 0.00075 1.93945 A34 1.92967 0.00002 0.00033 0.00054 0.00087 1.93054 A35 1.92345 0.00001 0.00004 -0.00017 -0.00013 1.92333 A36 1.86271 -0.00002 0.00016 -0.00034 -0.00018 1.86253 A37 1.89638 0.00000 -0.00002 -0.00005 -0.00007 1.89631 A38 1.99464 -0.00002 0.00003 0.00030 0.00033 1.99498 A39 1.84262 0.00001 -0.00020 0.00048 0.00027 1.84289 A40 1.94300 0.00002 -0.00001 -0.00022 -0.00023 1.94276 A41 1.94270 -0.00006 0.00019 0.00001 0.00020 1.94289 A42 1.84372 0.00014 -0.00005 0.00002 -0.00003 1.84369 A43 1.87172 0.00002 -0.00022 0.00077 0.00056 1.87227 A44 1.97422 -0.00003 -0.00003 0.00074 0.00071 1.97493 A45 1.89382 0.00006 -0.00004 -0.00059 -0.00064 1.89318 A46 1.93512 -0.00012 0.00016 -0.00094 -0.00078 1.93434 A47 1.94997 -0.00002 0.00010 -0.00062 -0.00052 1.94945 A48 1.86659 0.00002 0.00013 -0.00037 -0.00023 1.86635 A49 1.93634 0.00000 -0.00001 -0.00024 -0.00025 1.93608 A50 1.78193 0.00001 0.00010 0.00002 0.00012 1.78206 A51 1.95903 0.00001 -0.00013 0.00051 0.00038 1.95942 A52 1.96307 -0.00002 -0.00017 0.00068 0.00051 1.96358 A53 1.78940 -0.00002 0.00022 -0.00054 -0.00032 1.78908 A54 1.96173 0.00001 0.00001 0.00011 0.00012 1.96185 A55 1.92174 0.00002 -0.00003 0.00002 -0.00001 1.92173 A56 1.94772 -0.00004 0.00006 0.00028 0.00033 1.94805 A57 1.93003 0.00002 -0.00012 -0.00001 -0.00012 1.92991 A58 1.91078 0.00001 -0.00012 0.00012 -0.00001 1.91077 A59 2.07494 0.00001 0.00000 0.00005 0.00005 2.07499 A60 2.13195 0.00000 -0.00003 -0.00006 -0.00009 2.13186 A61 2.07629 -0.00001 0.00003 0.00001 0.00004 2.07633 A62 2.25187 -0.00000 0.00006 -0.00009 -0.00004 2.25183 A63 1.83116 -0.00008 0.00004 -0.00013 -0.00009 1.83108 A64 2.20014 0.00008 -0.00009 0.00022 0.00013 2.20027 A65 2.30676 -0.00005 0.00003 -0.00002 0.00001 2.30677 A66 1.94718 0.00005 -0.00004 0.00012 0.00008 1.94726 A67 2.02925 0.00001 0.00001 -0.00010 -0.00009 2.02916 A68 1.99637 0.00005 -0.00003 0.00008 0.00004 1.99641 A69 2.10234 -0.00007 0.00008 -0.00021 -0.00013 2.10221 A70 2.18447 0.00002 -0.00005 0.00013 0.00008 2.18455 A71 2.24908 0.00001 0.00000 0.00007 0.00007 2.24915 A72 2.01308 -0.00001 -0.00001 -0.00010 -0.00011 2.01297 A73 2.02102 -0.00000 0.00001 0.00003 0.00004 2.02106 D1 -2.65170 -0.00038 0.00296 -0.00654 -0.00357 -2.65527 D2 -0.79149 -0.00026 0.00388 -0.00496 -0.00107 -0.79256 D3 1.46729 -0.00007 0.00347 -0.00522 -0.00175 1.46554 D4 -2.46837 0.00031 -0.00505 0.00431 -0.00074 -2.46912 D5 1.96600 0.00048 -0.00551 0.00549 -0.00002 1.96599 D6 -0.35860 0.00027 -0.00520 0.00496 -0.00024 -0.35884 D7 0.70597 0.00034 -0.01177 -0.01178 -0.02355 0.68242 D8 2.49690 -0.00003 -0.01166 -0.01283 -0.02449 2.47242 D9 -1.48252 0.00004 -0.01184 -0.01272 -0.02456 -1.50708 D10 -1.70478 -0.00042 0.00632 0.00767 0.01399 -1.69079 D11 2.71296 -0.00009 0.00567 0.00793 0.01361 2.72657 D12 0.49057 -0.00045 0.00617 0.00794 0.01411 0.50468 D13 -0.74753 -0.00007 -0.00318 -0.00263 -0.00581 -0.75334 D14 1.11591 0.00017 -0.00289 -0.00201 -0.00490 1.11101 D15 -2.93074 0.00011 -0.00300 -0.00154 -0.00454 -2.93528 D16 -1.26501 -0.00002 -0.00617 -0.00004 -0.00620 -1.27121 D17 3.09540 0.00001 -0.00632 -0.00091 -0.00723 3.08817 D18 0.90116 0.00014 -0.00647 -0.00144 -0.00791 0.89325 D19 2.25788 -0.00040 -0.02173 -0.04040 -0.06212 2.19576 D20 0.15774 -0.00016 -0.02170 -0.03949 -0.06119 0.09655 D21 -1.93122 -0.00032 -0.02150 -0.03988 -0.06139 -1.99261 D22 -1.10745 -0.00004 0.00078 -0.00340 -0.00261 -1.11006 D23 -3.04357 -0.00005 0.00055 -0.00293 -0.00239 -3.04596 D24 1.09296 -0.00004 0.00068 -0.00338 -0.00270 1.09026 D25 -2.30945 -0.00003 0.00087 -0.00192 -0.00106 -2.31051 D26 -0.13434 -0.00006 0.00103 -0.00188 -0.00085 -0.13519 D27 1.96264 -0.00005 0.00110 -0.00237 -0.00127 1.96137 D28 1.89667 0.00006 -0.00047 0.00166 0.00119 1.89786 D29 -0.25260 0.00005 -0.00051 0.00073 0.00022 -0.25238 D30 -2.31756 0.00011 -0.00055 0.00142 0.00087 -2.31669 D31 -0.04475 -0.00014 -0.00375 -0.00890 -0.01263 -0.05738 D32 3.09948 -0.00009 -0.00360 -0.00732 -0.01091 3.08857 D33 -3.09693 0.00007 0.00417 0.00760 0.01176 -3.08518 D34 0.04730 0.00012 0.00431 0.00918 0.01348 0.06078 D35 1.24036 -0.00009 0.00215 -0.00181 0.00034 1.24070 D36 -0.85691 -0.00006 0.00189 -0.00145 0.00044 -0.85647 D37 -2.99807 -0.00008 0.00203 -0.00169 0.00034 -2.99773 D38 -1.77995 -0.00007 0.00143 -0.00642 -0.00499 -1.78493 D39 2.40597 -0.00004 0.00117 -0.00606 -0.00489 2.40108 D40 0.26481 -0.00006 0.00131 -0.00630 -0.00499 0.25982 D41 0.09105 0.00000 -0.00101 -0.00360 -0.00461 0.08644 D42 -3.05716 -0.00002 -0.00056 -0.00361 -0.00417 -3.06133 D43 3.12961 0.00000 -0.00043 0.00039 -0.00004 3.12957 D44 -0.01859 -0.00003 0.00002 0.00038 0.00040 -0.01819 D45 3.06465 0.00004 0.00027 0.00359 0.00386 3.06850 D46 -0.08212 -0.00004 0.00074 0.00363 0.00437 -0.07776 D47 0.02049 0.00008 -0.00034 -0.00006 -0.00040 0.02009 D48 -3.12628 0.00000 0.00013 -0.00001 0.00011 -3.12617 D49 -3.13818 0.00002 0.00007 0.00015 0.00021 -3.13797 D50 -0.00044 0.00007 -0.00047 0.00054 0.00007 -0.00037 D51 -0.01246 -0.00009 0.00050 -0.00029 0.00020 -0.01225 D52 3.13459 -0.00001 0.00000 -0.00034 -0.00033 3.13426 D53 -3.13707 0.00003 0.00047 0.00165 0.00213 -3.13495 D54 0.00196 -0.00001 0.00033 0.00012 0.00046 0.00242 D55 0.00151 0.00002 -0.00029 0.00015 -0.00014 0.00137 D56 -3.13855 -0.00003 0.00017 -0.00116 -0.00099 -3.13954 D57 3.13383 -0.00001 0.00034 0.00047 0.00082 3.13464 D58 0.00014 0.00002 -0.00020 0.00049 0.00029 0.00044 D59 -0.00254 -0.00003 0.00021 -0.00044 -0.00023 -0.00277 D60 3.13751 0.00003 -0.00026 0.00088 0.00062 3.13814 D61 1.10961 0.00003 -0.00187 0.00646 0.00460 1.11421 D62 -3.10091 0.00015 -0.00183 0.00701 0.00518 -3.09573 D63 -0.94603 0.00002 -0.00168 0.00588 0.00419 -0.94183 D64 -3.08399 0.00001 -0.00134 0.00711 0.00578 -3.07821 D65 -1.01132 0.00012 -0.00129 0.00766 0.00636 -1.00496 D66 1.14356 -0.00001 -0.00115 0.00653 0.00538 1.14893 D67 -0.93884 -0.00005 -0.00124 0.00700 0.00576 -0.93308 D68 1.13382 0.00006 -0.00119 0.00754 0.00635 1.14017 D69 -2.99448 -0.00007 -0.00105 0.00641 0.00536 -2.98912 D70 0.46600 0.00004 -0.00112 0.00220 0.00108 0.46708 D71 2.55966 -0.00001 -0.00092 0.00225 0.00134 2.56099 D72 -1.58825 0.00002 -0.00109 0.00249 0.00140 -1.58685 D73 2.59687 0.00002 -0.00093 0.00193 0.00100 2.59786 D74 -1.59266 -0.00003 -0.00073 0.00198 0.00125 -1.59141 D75 0.54262 0.00001 -0.00090 0.00221 0.00132 0.54394 D76 -1.60073 0.00003 -0.00119 0.00260 0.00141 -1.59932 D77 0.49292 -0.00002 -0.00098 0.00265 0.00167 0.49459 D78 2.62821 0.00001 -0.00115 0.00288 0.00173 2.62994 D79 -1.45699 -0.00001 -0.00051 0.00154 0.00103 -1.45595 D80 0.53222 0.00001 -0.00026 0.00088 0.00062 0.53284 D81 2.63828 0.00000 -0.00047 0.00195 0.00148 2.63976 D82 2.69708 -0.00000 -0.00069 0.00107 0.00038 2.69746 D83 -1.59690 0.00002 -0.00044 0.00041 -0.00004 -1.59693 D84 0.50916 0.00001 -0.00065 0.00147 0.00083 0.50999 D85 0.56513 0.00004 -0.00072 0.00201 0.00129 0.56642 D86 2.55434 0.00005 -0.00047 0.00134 0.00087 2.55521 D87 -1.62279 0.00004 -0.00068 0.00241 0.00173 -1.62105 D88 1.45765 -0.00002 0.00101 -0.00268 -0.00167 1.45598 D89 -0.64572 -0.00000 0.00084 -0.00262 -0.00178 -0.64750 D90 -2.77719 -0.00000 0.00104 -0.00296 -0.00191 -2.77910 D91 -0.59233 -0.00001 0.00080 -0.00186 -0.00105 -0.59338 D92 -2.69570 0.00001 0.00063 -0.00180 -0.00116 -2.69686 D93 1.45602 0.00001 0.00084 -0.00213 -0.00130 1.45472 D94 -2.69558 -0.00002 0.00098 -0.00281 -0.00183 -2.69741 D95 1.48423 -0.00000 0.00081 -0.00275 -0.00194 1.48229 D96 -0.64724 -0.00000 0.00101 -0.00309 -0.00208 -0.64931 D97 -0.01051 0.00001 -0.00103 -0.00124 -0.00226 -0.01277 D98 3.13508 -0.00004 -0.00047 -0.00165 -0.00212 3.13297 D99 3.13373 0.00006 -0.00088 0.00034 -0.00054 3.13319 D100 -0.00387 0.00001 -0.00032 -0.00007 -0.00039 -0.00426 D101 0.01244 -0.00003 0.00028 -0.00058 -0.00031 0.01213 D102 -3.13234 0.00001 -0.00017 -0.00026 -0.00042 -3.13276 D103 -3.13551 -0.00005 0.00071 -0.00059 0.00012 -3.13540 D104 0.00289 -0.00001 0.00027 -0.00027 -0.00000 0.00289 Item Value Threshold Converged? Maximum Force 0.001000 0.002500 YES RMS Force 0.000185 0.001667 YES Maximum Displacement 0.217486 0.010000 NO RMS Displacement 0.039936 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.914911 0.000000 3 O 1.672525 1.619399 0.000000 4 O 1.590523 3.996669 2.475496 0.000000 5 O 1.593470 3.161862 2.557457 2.510252 0.000000 6 O 3.723909 1.591378 2.574302 4.951457 4.291914 7 O 4.094504 1.605649 2.508858 4.740642 4.362113 8 O 5.948028 8.074357 6.492181 4.836425 7.229617 9 O 4.414784 6.334172 4.776911 2.893377 5.337969 10 O 1.475628 3.638984 2.622525 2.612028 2.643674 11 O 3.215718 1.482253 2.583343 4.441810 2.719632 12 N 8.718443 10.348129 9.303057 7.450235 8.315953 13 N 6.180634 8.169167 6.705110 4.594569 6.663142 14 N 7.766240 9.384442 8.116407 6.248503 7.923629 15 N 7.098292 9.133849 8.008467 5.932169 6.657863 16 N 5.486397 7.877807 6.500093 4.131881 5.534806 17 C 2.649484 5.328792 3.769583 1.451060 3.584809 18 C 5.665008 7.730483 6.172073 4.110720 6.470618 19 C 3.725449 5.990520 4.371461 2.420114 4.877348 20 C 5.016036 7.437879 5.823391 3.816452 6.134896 21 C 5.832813 8.266112 6.657264 4.413069 6.687943 22 C 7.568341 9.410512 8.261199 6.257641 7.273327 23 C 6.069398 8.187967 6.799364 4.568370 6.241862 24 C 7.106981 8.957843 7.688938 5.647590 7.100954 25 C 7.226352 8.903788 7.534150 5.655152 7.638490 26 C 6.099359 8.394510 7.166800 4.932284 5.800727 27 H 2.164987 2.625293 2.576037 3.310788 0.991014 28 H 4.247895 2.168700 2.798030 4.673822 4.302476 29 H 3.912189 2.175587 2.680323 4.957491 4.781601 30 H 5.724071 7.714885 6.185827 4.823354 7.126419 31 H 9.145022 10.751079 9.787945 7.981154 8.584086 32 H 9.206089 10.688414 9.649015 7.883259 8.890339 33 H 2.657785 5.466032 3.984438 2.086802 3.693636 34 H 3.288850 5.997409 4.512972 2.053433 3.793782 35 H 6.456610 8.302204 6.768421 4.936959 7.362020 36 H 3.605290 5.521415 3.938970 2.601018 4.984939 37 H 5.024034 7.639515 6.061697 4.050627 6.103447 38 H 6.882964 9.294087 7.679478 5.486626 7.770390 39 H 5.742740 8.344960 6.770492 4.363653 6.382435 40 H 7.720939 9.225655 7.862268 6.161355 8.279999 41 H 6.007137 8.413728 7.247615 5.053189 5.569944 6 7 8 9 10 6 O 0.000000 7 O 2.489132 0.000000 8 O 8.412390 8.497821 0.000000 9 O 7.181478 6.536972 3.046405 0.000000 10 O 3.860043 4.994165 5.864777 5.096196 0.000000 11 O 2.578391 2.643850 8.957947 7.065957 3.974509 12 N 11.786802 10.395127 8.918693 6.571266 9.836570 13 N 9.234740 8.289942 4.394911 2.361139 6.994087 14 N 10.639486 9.265807 6.578964 4.367469 8.803967 15 N 10.489600 9.514312 7.743148 5.582254 8.054461 16 N 9.031243 8.378594 5.383623 3.487067 6.247283 17 C 6.088209 6.116084 3.768680 2.443309 3.040527 18 C 8.593281 7.925746 2.967499 1.424037 6.262557 19 C 6.627317 6.494857 2.458270 1.433599 4.044550 20 C 7.951801 8.003948 1.424156 2.374269 5.036010 21 C 8.994247 8.717382 2.370361 2.377331 6.115193 22 C 10.787642 9.579356 7.687558 5.395319 8.614889 23 C 9.372323 8.443535 5.305401 3.158591 6.948090 24 C 10.251232 9.046630 6.529391 4.254258 8.120913 25 C 10.030863 8.799280 5.387625 3.351845 8.156558 26 C 9.647508 8.930019 6.699111 4.738710 6.922182 27 H 3.778322 3.888709 8.038393 6.125932 3.083380 28 H 3.371079 0.972059 8.591389 6.344220 5.363496 29 H 0.971319 2.725830 7.906561 6.891687 3.943035 30 H 7.884112 8.181628 0.970166 3.490495 5.472534 31 H 12.222474 10.852723 9.729024 7.376023 10.263430 32 H 12.125102 10.594131 9.113733 6.746328 10.364253 33 H 6.001429 6.464297 3.926800 3.383378 2.489923 34 H 6.911128 6.768745 4.235350 2.674871 3.809039 35 H 9.090834 8.343307 2.965636 2.056010 7.025078 36 H 5.965172 5.966979 2.564037 2.048161 3.793285 37 H 8.064872 8.400908 2.087000 3.304261 4.785635 38 H 9.964010 9.708370 2.483061 3.281601 7.079675 39 H 9.163763 8.913318 3.302250 2.889841 6.051688 40 H 10.268879 8.992201 5.341196 3.596664 8.612701 41 H 9.621530 9.120757 7.091483 5.344097 6.704088 11 12 13 14 15 11 O 0.000000 12 N 10.257501 0.000000 13 N 8.655680 4.625598 0.000000 14 N 9.733649 3.062125 2.264374 0.000000 15 N 8.947280 2.323226 4.045642 3.716137 0.000000 16 N 7.973512 4.170067 2.463673 3.592691 2.415964 17 C 5.771959 7.348645 4.039924 6.007957 5.672506 18 C 8.390565 6.054374 1.454815 3.645786 5.215063 19 C 6.718601 7.553510 3.473022 5.623006 6.196997 20 C 8.135415 7.933139 3.665617 5.929414 6.537351 21 C 8.853109 6.725604 2.514383 4.705567 5.501565 22 C 9.374612 1.351866 3.528137 2.555470 1.346004 23 C 8.437234 3.648295 1.386286 2.300775 2.682779 24 C 9.140697 2.418556 2.207704 1.384216 2.375527 25 C 9.420284 4.274237 1.385307 1.308315 4.431975 26 C 8.266103 3.538442 3.567544 4.026645 1.340347 27 H 1.833974 8.993918 7.506362 8.665454 7.439456 28 H 2.853372 9.669729 7.883168 8.660107 8.922704 29 H 3.417207 11.935618 9.057273 10.548094 10.683268 30 H 8.670308 9.679547 5.176340 7.369454 8.430516 31 H 10.526919 1.008148 5.518601 4.066174 2.511255 32 H 10.691762 1.007724 4.730768 2.784433 3.239452 33 H 5.866003 8.262143 4.997327 7.025237 6.433895 34 H 6.241524 6.467739 3.580303 5.421787 4.661617 35 H 9.090243 6.593426 2.043185 3.846720 6.059063 36 H 6.442377 8.466673 4.342538 6.414106 7.191187 37 H 8.229605 8.432363 4.475132 6.716237 6.803424 38 H 9.922733 7.168506 3.057618 5.040357 6.109231 39 H 8.754123 6.186508 2.606118 4.638183 4.711355 40 H 9.882351 5.186640 2.147515 2.125080 5.510857 41 H 8.146050 4.378185 4.489323 5.113660 2.056121 16 17 18 19 20 16 N 0.000000 17 C 3.504181 0.000000 18 C 3.153760 3.350709 0.000000 19 C 3.889569 1.524811 2.352910 0.000000 20 C 4.131706 2.562403 2.388532 1.545257 0.000000 21 C 3.216327 3.220577 1.537625 2.387746 1.524892 22 C 2.818908 6.049971 4.897147 6.284236 6.640824 23 C 1.342981 4.069410 2.566603 4.016153 4.287294 24 C 2.443141 5.356363 3.638373 5.293618 5.618673 25 C 3.525243 5.300981 2.519913 4.650203 4.887871 26 C 1.337854 4.499783 4.455301 5.123964 5.413135 27 H 6.457551 4.491813 7.321584 5.701835 7.013161 28 H 7.974762 6.090092 7.679095 6.485215 8.025067 29 H 9.073455 5.989909 8.300730 6.319739 7.595709 30 H 6.041906 3.869843 3.733024 2.651068 1.959537 31 H 4.722969 7.921812 6.918802 8.274202 8.671885 32 H 4.777946 7.819125 6.182958 7.860092 8.248213 33 H 4.272320 1.094560 4.198650 2.161118 2.793316 34 H 2.512250 1.093030 3.228323 2.172780 2.868989 35 H 4.161729 4.259716 1.095953 3.025295 2.912200 36 H 4.941025 2.142638 3.146393 1.097791 2.190750 37 H 4.407335 2.659292 3.351259 2.209978 1.099421 38 H 3.989149 4.270582 2.199424 3.339449 2.178362 39 H 2.426485 3.125160 2.170565 2.820515 2.165261 40 H 4.513500 5.828994 2.782524 4.937196 5.124329 41 H 2.059096 4.596786 5.182726 5.469296 5.726865 21 22 23 24 25 21 C 0.000000 22 C 5.474392 0.000000 23 C 3.151095 2.385847 0.000000 24 C 4.412304 1.411246 1.398075 0.000000 25 C 3.729437 3.512555 2.206291 2.116645 0.000000 26 C 4.512175 2.304632 2.218267 2.662599 4.355061 27 H 7.613430 8.026241 7.107861 7.888933 8.408201 28 H 8.576982 8.932793 7.973568 8.455257 8.297520 29 H 8.707359 10.906448 9.334348 10.252970 9.838552 30 H 3.221146 8.431370 6.048202 7.297812 6.176124 31 H 7.499397 2.042226 4.427821 3.321316 5.260457 32 H 7.007664 2.053153 4.005706 2.631168 4.085533 33 H 3.742957 6.943336 4.995628 6.320869 6.302685 34 H 3.027455 5.146737 3.297003 4.588697 4.883573 35 H 2.188685 5.559305 3.377345 4.200313 2.561729 36 H 3.303187 7.234656 5.000237 6.209078 5.379274 37 H 2.194859 7.102498 4.851400 6.232301 5.773963 38 H 1.092211 5.992245 3.795608 4.902909 4.039095 39 H 1.092048 4.888249 2.723425 4.042512 3.916851 40 H 4.078397 4.546491 3.234319 3.173715 1.082804 41 H 5.007436 3.266070 3.207013 3.750058 5.391006 26 27 28 29 30 26 C 0.000000 27 H 6.668840 0.000000 28 H 8.449933 3.877613 0.000000 29 H 9.807983 4.427044 3.646615 0.000000 30 H 7.338874 7.872032 8.381402 7.320365 0.000000 31 H 3.843891 9.225296 10.107819 12.440946 10.471803 32 H 4.353062 9.542115 9.841709 12.226109 9.891672 33 H 5.181718 4.567937 6.575655 5.904186 3.848495 34 H 3.442636 4.766329 6.617050 6.905718 4.539265 35 H 5.425000 8.166011 8.111264 8.705508 3.747809 36 H 6.147521 5.686523 6.085790 5.536341 2.385089 37 H 5.573604 7.000408 8.484402 7.758548 2.352230 38 H 5.212369 8.697222 9.579042 9.624597 3.430250 39 H 3.633284 7.348783 8.728149 8.985709 4.063939 40 H 5.418521 9.013129 8.524223 9.987295 6.107874 41 H 1.087797 6.437321 8.695299 9.849046 7.657827 31 32 33 34 35 31 H 0.000000 32 H 1.748454 0.000000 33 H 8.783983 8.787924 0.000000 34 H 6.993246 7.016040 1.798641 0.000000 35 H 7.520912 6.569048 5.059627 4.275204 0.000000 36 H 9.200691 8.720088 2.514267 3.059323 3.553226 37 H 9.090335 8.850545 2.479633 2.918902 3.961807 38 H 7.967485 7.384815 4.690243 4.084610 2.404231 39 H 6.867863 6.604313 3.610978 2.592751 3.043413 40 H 6.189207 4.854170 6.812010 5.578014 2.376002 41 H 4.491534 5.270739 5.086413 3.516673 6.211807 36 37 38 39 40 36 H 0.000000 37 H 2.779512 0.000000 38 H 4.120080 2.719130 0.000000 39 H 3.869685 2.418522 1.783528 0.000000 40 H 5.506794 6.108566 4.233565 4.511828 0.000000 41 H 6.473841 5.685629 5.729256 4.027489 6.438623 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.642824 0.006160 -0.960181 2 15 0 -4.781351 -1.021788 0.732961 3 8 0 -3.432653 -0.154823 0.505286 4 8 0 -1.169348 0.248775 -0.412668 5 8 0 -2.608521 -1.486648 -1.516503 6 8 0 -5.997798 0.001344 0.655870 7 8 0 -4.710837 -1.349965 2.303132 8 8 0 1.117673 4.465840 0.201264 9 8 0 1.011625 1.526622 0.995201 10 8 0 -3.221805 1.068703 -1.804728 11 8 0 -4.893407 -2.163337 -0.205859 12 7 0 5.274190 -3.424574 0.289701 13 7 0 3.209271 0.667028 0.915048 14 7 0 4.533883 -0.904980 1.864566 15 7 0 3.962930 -2.551262 -1.417725 16 7 0 2.818212 -0.429857 -1.256036 17 6 0 -0.278346 1.197915 -1.053624 18 6 0 2.388039 1.866724 0.862187 19 6 0 0.224355 2.185004 -0.005772 20 6 0 1.135370 3.285271 -0.595081 21 6 0 2.521438 2.667934 -0.443401 22 6 0 4.477130 -2.438365 -0.178944 23 6 0 3.343495 -0.344848 -0.022971 24 6 0 4.171192 -1.292700 0.586215 25 6 0 3.937167 0.249283 2.017196 26 6 0 3.180898 -1.561438 -1.870720 27 1 0 -3.453054 -1.968216 -1.324236 28 1 0 -4.030769 -2.013049 2.509837 29 1 0 -5.843882 0.834531 1.130813 30 1 0 0.218060 4.828858 0.189564 31 1 0 5.425523 -4.244348 -0.277249 32 1 0 5.630667 -3.384751 1.231426 33 1 0 -0.821456 1.729534 -1.841327 34 1 0 0.546536 0.619748 -1.477895 35 1 0 2.686326 2.466312 1.729731 36 1 0 -0.643699 2.626760 0.500666 37 1 0 0.888776 3.513879 -1.641816 38 1 0 3.298493 3.433219 -0.384665 39 1 0 2.735186 1.995120 -1.276588 40 1 0 3.983902 0.862458 2.908430 41 1 0 2.788775 -1.700886 -2.875756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639736 0.0891778 0.0774235 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2877.4958147619 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74386767 A.U. after 11 cycles Convg = 0.8242D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001303349 RMS 0.000178159 Step number 32 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.23D-01 DXMaxT set to 6.48D-01 Eigenvalues --- 0.00078 0.00255 0.00300 0.00404 0.00491 Eigenvalues --- 0.01197 0.01317 0.01455 0.02096 0.02190 Eigenvalues --- 0.02224 0.02333 0.02354 0.02391 0.02514 Eigenvalues --- 0.02827 0.02892 0.02941 0.03112 0.03337 Eigenvalues --- 0.04160 0.04267 0.04846 0.05022 0.05087 Eigenvalues --- 0.05299 0.05434 0.05488 0.05515 0.05606 Eigenvalues --- 0.05699 0.05983 0.06267 0.06662 0.06964 Eigenvalues --- 0.07581 0.07710 0.08073 0.09340 0.11643 Eigenvalues --- 0.11959 0.13830 0.14234 0.14569 0.14934 Eigenvalues --- 0.15191 0.15741 0.15879 0.15955 0.15999 Eigenvalues --- 0.16000 0.16007 0.16165 0.16252 0.16411 Eigenvalues --- 0.17091 0.17313 0.17562 0.19947 0.20420 Eigenvalues --- 0.21312 0.22424 0.22529 0.23006 0.23677 Eigenvalues --- 0.23877 0.24085 0.24944 0.24968 0.25023 Eigenvalues --- 0.25229 0.25462 0.26132 0.27600 0.28089 Eigenvalues --- 0.29050 0.32578 0.33904 0.34055 0.34263 Eigenvalues --- 0.34279 0.34356 0.34556 0.34642 0.38256 Eigenvalues --- 0.38974 0.39752 0.41405 0.42827 0.43386 Eigenvalues --- 0.44040 0.44478 0.47505 0.50225 0.50770 Eigenvalues --- 0.51092 0.51298 0.52126 0.53349 0.53540 Eigenvalues --- 0.56200 0.56489 0.59006 0.61100 0.61830 Eigenvalues --- 0.64676 0.65015 0.77282 0.77445 0.78607 Eigenvalues --- 0.90965 0.93167 0.94279 0.98210 0.99914 Eigenvalues --- 1.01733 1.090431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.483 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.47161 -1.91024 0.22751 0.21112 Cosine: 0.669 > 0.500 Length: 1.752 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05385165 RMS(Int)= 0.00051694 Iteration 2 RMS(Cart)= 0.00193656 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16061 -0.00077 -0.00111 0.00014 -0.00097 3.15965 R2 3.00565 0.00014 0.00054 0.00010 0.00064 3.00629 R3 3.01122 -0.00047 0.00061 -0.00105 -0.00044 3.01078 R4 2.78853 0.00032 0.00013 0.00028 0.00041 2.78894 R5 3.06022 0.00052 -0.00032 -0.00031 -0.00063 3.05959 R6 3.00727 0.00130 0.00000 0.00045 0.00046 3.00773 R7 3.03424 -0.00037 0.00057 -0.00058 -0.00002 3.03422 R8 2.80105 0.00014 0.00023 0.00016 0.00039 2.80144 R9 2.74211 0.00048 0.00090 0.00062 0.00152 2.74363 R10 1.87275 0.00015 0.00034 0.00067 0.00100 1.87375 R11 1.83553 0.00067 0.00058 0.00034 0.00092 1.83645 R12 1.83693 0.00053 0.00061 0.00037 0.00098 1.83791 R13 2.69126 0.00016 0.00073 0.00070 0.00143 2.69269 R14 1.83335 0.00002 0.00006 0.00003 0.00009 1.83344 R15 2.69104 0.00018 0.00083 0.00075 0.00158 2.69262 R16 2.70911 -0.00019 -0.00021 -0.00025 -0.00046 2.70865 R17 2.55466 0.00019 0.00039 0.00030 0.00069 2.55534 R18 1.90512 0.00018 0.00034 0.00019 0.00053 1.90565 R19 1.90432 0.00018 0.00034 0.00017 0.00051 1.90483 R20 2.74920 -0.00037 -0.00106 -0.00104 -0.00210 2.74710 R21 2.61970 0.00028 0.00031 0.00036 0.00067 2.62037 R22 2.61785 0.00012 0.00007 0.00010 0.00016 2.61802 R23 2.61579 0.00033 0.00031 0.00031 0.00062 2.61641 R24 2.47236 -0.00014 -0.00014 -0.00011 -0.00026 2.47210 R25 2.54358 0.00002 -0.00007 0.00003 -0.00003 2.54355 R26 2.53289 -0.00007 0.00000 -0.00006 -0.00006 2.53283 R27 2.53787 -0.00007 -0.00006 -0.00010 -0.00015 2.53771 R28 2.52818 0.00010 0.00006 0.00006 0.00012 2.52830 R29 2.88147 -0.00011 0.00022 0.00021 0.00043 2.88190 R30 2.06842 -0.00009 -0.00020 -0.00018 -0.00038 2.06804 R31 2.06553 -0.00004 -0.00036 -0.00025 -0.00062 2.06491 R32 2.90569 0.00003 0.00010 0.00011 0.00021 2.90590 R33 2.07105 0.00003 0.00005 0.00005 0.00011 2.07116 R34 2.92011 -0.00001 -0.00044 -0.00007 -0.00050 2.91961 R35 2.07452 0.00002 -0.00001 0.00007 0.00005 2.07458 R36 2.88163 -0.00002 -0.00031 -0.00044 -0.00075 2.88088 R37 2.07760 -0.00003 -0.00013 -0.00018 -0.00031 2.07729 R38 2.06398 0.00001 0.00001 -0.00001 -0.00000 2.06398 R39 2.06367 -0.00002 -0.00001 0.00009 0.00009 2.06376 R40 2.66687 -0.00009 -0.00010 -0.00004 -0.00014 2.66672 R41 2.64198 -0.00007 -0.00006 -0.00015 -0.00021 2.64177 R42 2.04620 0.00009 0.00021 0.00009 0.00030 2.04651 R43 2.05564 0.00010 0.00026 0.00011 0.00037 2.05601 A1 1.72192 -0.00023 -0.00115 -0.00027 -0.00141 1.72051 A2 1.79866 -0.00001 -0.00168 0.00013 -0.00155 1.79711 A3 1.96654 0.00016 0.00199 0.00008 0.00207 1.96861 A4 1.81640 0.00008 0.00181 0.00004 0.00184 1.81824 A5 2.03831 -0.00006 -0.00098 -0.00040 -0.00138 2.03693 A6 2.07511 0.00001 -0.00025 0.00037 0.00012 2.07523 A7 1.86044 0.00008 0.00019 0.00359 0.00378 1.86423 A8 1.78271 0.00028 0.00144 -0.00142 0.00002 1.78273 A9 1.96733 -0.00018 -0.00186 -0.00149 -0.00334 1.96398 A10 1.78477 -0.00034 -0.00107 -0.00086 -0.00193 1.78285 A11 1.98961 0.00005 0.00102 -0.00090 0.00013 1.98973 A12 2.05476 0.00012 0.00038 0.00138 0.00176 2.05652 A13 2.17489 -0.00008 -0.00041 0.00069 0.00028 2.17517 A14 2.11364 -0.00025 -0.00169 0.00131 -0.00038 2.11326 A15 1.94890 -0.00023 -0.00227 0.00065 -0.00161 1.94729 A16 1.98961 -0.00008 -0.00017 0.00005 -0.00012 1.98949 A17 1.95853 0.00005 0.00012 0.00130 0.00142 1.95995 A18 1.89121 -0.00010 -0.00054 -0.00058 -0.00112 1.89009 A19 1.93466 -0.00010 -0.00034 -0.00040 -0.00075 1.93391 A20 2.07917 -0.00003 -0.00069 -0.00059 -0.00116 2.07801 A21 2.09867 0.00000 -0.00066 -0.00044 -0.00098 2.09770 A22 2.09968 0.00000 -0.00061 -0.00050 -0.00098 2.09870 A23 2.25491 -0.00024 -0.00080 -0.00121 -0.00202 2.25290 A24 2.18241 0.00025 0.00120 0.00138 0.00257 2.18498 A25 1.84144 -0.00001 -0.00002 -0.00005 -0.00007 1.84137 A26 1.80838 0.00001 -0.00011 0.00012 0.00001 1.80839 A27 2.06235 0.00000 0.00001 0.00007 0.00008 2.06243 A28 1.94911 -0.00005 -0.00021 0.00001 -0.00020 1.94891 A29 1.89898 -0.00011 0.00043 0.00040 0.00082 1.89980 A30 1.90805 0.00012 0.00102 0.00139 0.00241 1.91046 A31 1.86383 0.00008 -0.00023 -0.00197 -0.00221 1.86163 A32 1.92167 -0.00007 -0.00167 0.00125 -0.00042 1.92125 A33 1.93945 -0.00001 0.00030 -0.00111 -0.00081 1.93865 A34 1.93054 0.00000 0.00024 -0.00000 0.00024 1.93078 A35 1.92333 0.00004 -0.00006 -0.00049 -0.00055 1.92278 A36 1.86253 0.00001 -0.00030 -0.00028 -0.00059 1.86194 A37 1.89631 -0.00001 -0.00004 0.00029 0.00025 1.89656 A38 1.99498 -0.00010 0.00016 -0.00019 -0.00002 1.99496 A39 1.84289 0.00003 0.00050 0.00063 0.00112 1.84402 A40 1.94276 0.00004 -0.00027 0.00006 -0.00020 1.94256 A41 1.94289 -0.00015 -0.00010 -0.00208 -0.00218 1.94072 A42 1.84369 0.00014 0.00028 0.00049 0.00077 1.84446 A43 1.87227 0.00003 0.00104 0.00083 0.00187 1.87414 A44 1.97493 0.00003 0.00076 0.00175 0.00252 1.97745 A45 1.89318 0.00007 -0.00063 0.00036 -0.00027 1.89291 A46 1.93434 -0.00014 -0.00131 -0.00144 -0.00275 1.93159 A47 1.94945 -0.00001 -0.00065 -0.00028 -0.00093 1.94852 A48 1.86635 0.00005 -0.00031 0.00003 -0.00028 1.86607 A49 1.93608 -0.00001 -0.00020 -0.00032 -0.00052 1.93556 A50 1.78206 -0.00004 0.00015 0.00009 0.00024 1.78229 A51 1.95942 0.00003 0.00040 0.00027 0.00067 1.96009 A52 1.96358 -0.00002 0.00061 0.00024 0.00084 1.96442 A53 1.78908 -0.00002 -0.00045 -0.00044 -0.00090 1.78818 A54 1.96185 0.00002 0.00014 -0.00012 0.00002 1.96187 A55 1.92173 -0.00000 0.00002 0.00009 0.00011 1.92184 A56 1.94805 -0.00004 0.00011 0.00024 0.00036 1.94841 A57 1.92991 0.00002 0.00002 -0.00012 -0.00009 1.92982 A58 1.91077 0.00001 0.00013 0.00029 0.00043 1.91120 A59 2.07499 -0.00002 0.00003 -0.00015 -0.00012 2.07486 A60 2.13186 0.00003 -0.00002 0.00016 0.00014 2.13200 A61 2.07633 -0.00001 -0.00001 -0.00001 -0.00002 2.07630 A62 2.25183 -0.00001 -0.00008 -0.00018 -0.00026 2.25156 A63 1.83108 -0.00004 -0.00012 0.00006 -0.00006 1.83102 A64 2.20027 0.00004 0.00019 0.00012 0.00031 2.20058 A65 2.30677 -0.00002 -0.00007 0.00017 0.00010 2.30687 A66 1.94726 0.00001 0.00012 -0.00010 0.00002 1.94727 A67 2.02916 0.00002 -0.00005 -0.00006 -0.00011 2.02904 A68 1.99641 0.00004 0.00013 -0.00002 0.00011 1.99652 A69 2.10221 -0.00005 -0.00026 -0.00008 -0.00033 2.10188 A70 2.18455 0.00001 0.00012 0.00010 0.00022 2.18478 A71 2.24915 -0.00001 0.00006 -0.00012 -0.00006 2.24909 A72 2.01297 0.00001 -0.00009 0.00011 0.00002 2.01300 A73 2.02106 -0.00000 0.00003 0.00001 0.00004 2.02110 D1 -2.65527 -0.00005 -0.00696 -0.01305 -0.02001 -2.67528 D2 -0.79256 -0.00003 -0.00578 -0.01306 -0.01883 -0.81139 D3 1.46554 0.00009 -0.00604 -0.01245 -0.01848 1.44706 D4 -2.46912 0.00045 0.00742 0.02204 0.02947 -2.43965 D5 1.96599 0.00051 0.00913 0.02198 0.03112 1.99710 D6 -0.35884 0.00046 0.00860 0.02177 0.03036 -0.32847 D7 0.68242 0.00040 -0.00280 -0.00935 -0.01215 0.67027 D8 2.47242 0.00018 -0.00401 -0.00959 -0.01360 2.45881 D9 -1.50708 0.00019 -0.00385 -0.00982 -0.01367 -1.52075 D10 -1.69079 -0.00030 -0.00103 0.02741 0.02639 -1.66441 D11 2.72657 -0.00006 -0.00046 0.02775 0.02729 2.75386 D12 0.50468 -0.00030 -0.00083 0.02790 0.02707 0.53175 D13 -0.75334 -0.00003 -0.00119 0.00148 0.00029 -0.75305 D14 1.11101 0.00017 0.00004 0.00075 0.00078 1.11179 D15 -2.93528 0.00010 0.00036 0.00130 0.00166 -2.93361 D16 -1.27121 0.00006 0.00155 0.01882 0.02037 -1.25084 D17 3.08817 -0.00001 0.00123 0.01568 0.01692 3.10509 D18 0.89325 0.00012 0.00052 0.01665 0.01717 0.91042 D19 2.19576 -0.00027 -0.02808 -0.03541 -0.06350 2.13225 D20 0.09655 -0.00019 -0.02693 -0.03801 -0.06494 0.03161 D21 -1.99261 -0.00030 -0.02765 -0.03763 -0.06527 -2.05788 D22 -1.11006 -0.00005 -0.00339 -0.00418 -0.00757 -1.11763 D23 -3.04596 -0.00003 -0.00309 -0.00417 -0.00725 -3.05321 D24 1.09026 -0.00003 -0.00351 -0.00428 -0.00779 1.08247 D25 -2.31051 0.00004 -0.00274 -0.00337 -0.00610 -2.31661 D26 -0.13519 -0.00006 -0.00277 -0.00408 -0.00685 -0.14204 D27 1.96137 -0.00001 -0.00328 -0.00401 -0.00729 1.95408 D28 1.89786 0.00009 0.00310 0.00463 0.00773 1.90559 D29 -0.25238 0.00004 0.00204 0.00339 0.00543 -0.24695 D30 -2.31669 0.00011 0.00291 0.00440 0.00731 -2.30938 D31 -0.05738 -0.00014 -0.00707 -0.00766 -0.01474 -0.07213 D32 3.08857 -0.00011 -0.00547 -0.00729 -0.01277 3.07580 D33 -3.08518 0.00009 0.00540 0.00767 0.01308 -3.07210 D34 0.06078 0.00013 0.00701 0.00803 0.01505 0.07583 D35 1.24070 -0.00008 -0.00297 -0.00331 -0.00628 1.23442 D36 -0.85647 -0.00005 -0.00264 -0.00246 -0.00510 -0.86157 D37 -2.99773 -0.00007 -0.00276 -0.00287 -0.00564 -3.00336 D38 -1.78493 -0.00005 -0.00788 -0.00485 -0.01274 -1.79767 D39 2.40108 -0.00002 -0.00756 -0.00400 -0.01156 2.38953 D40 0.25982 -0.00003 -0.00768 -0.00441 -0.01209 0.24773 D41 0.08644 0.00002 -0.00358 -0.00062 -0.00420 0.08225 D42 -3.06133 -0.00001 -0.00408 -0.00105 -0.00512 -3.06645 D43 3.12957 0.00001 0.00067 0.00078 0.00145 3.13102 D44 -0.01819 -0.00003 0.00017 0.00035 0.00052 -0.01767 D45 3.06850 0.00002 0.00401 0.00110 0.00512 3.07362 D46 -0.07776 -0.00005 0.00381 0.00090 0.00472 -0.07304 D47 0.02009 0.00007 0.00013 -0.00005 0.00008 0.02018 D48 -3.12617 -0.00000 -0.00007 -0.00025 -0.00032 -3.12649 D49 -3.13797 0.00002 -0.00021 -0.00040 -0.00061 -3.13858 D50 -0.00037 0.00006 0.00048 0.00051 0.00099 0.00062 D51 -0.01225 -0.00008 -0.00037 -0.00028 -0.00065 -0.01290 D52 3.13426 -0.00000 -0.00016 -0.00007 -0.00022 3.13404 D53 -3.13495 0.00003 0.00144 0.00118 0.00263 -3.13232 D54 0.00242 -0.00000 -0.00011 0.00083 0.00072 0.00314 D55 0.00137 -0.00000 0.00027 -0.00055 -0.00028 0.00109 D56 -3.13954 0.00001 -0.00132 0.00099 -0.00033 -3.13987 D57 3.13464 -0.00003 -0.00017 -0.00001 -0.00019 3.13446 D58 0.00044 0.00001 0.00043 0.00050 0.00092 0.00136 D59 -0.00277 -0.00001 -0.00041 -0.00012 -0.00053 -0.00330 D60 3.13814 -0.00001 0.00119 -0.00167 -0.00047 3.13766 D61 1.11421 -0.00001 0.01110 0.00210 0.01320 1.12741 D62 -3.09573 0.00009 0.01191 0.00246 0.01437 -3.08136 D63 -0.94183 -0.00001 0.01028 0.00208 0.01235 -0.92948 D64 -3.07821 0.00002 0.01160 0.00480 0.01640 -3.06181 D65 -1.00496 0.00012 0.01241 0.00516 0.01757 -0.98739 D66 1.14893 0.00002 0.01078 0.00477 0.01555 1.16449 D67 -0.93308 -0.00003 0.01095 0.00491 0.01586 -0.91722 D68 1.14017 0.00007 0.01176 0.00527 0.01703 1.15720 D69 -2.98912 -0.00003 0.01012 0.00489 0.01501 -2.97411 D70 0.46708 0.00004 0.00229 0.00308 0.00537 0.47244 D71 2.56099 -0.00001 0.00221 0.00304 0.00526 2.56625 D72 -1.58685 0.00002 0.00250 0.00340 0.00590 -1.58095 D73 2.59786 0.00003 0.00210 0.00213 0.00423 2.60210 D74 -1.59141 -0.00002 0.00203 0.00210 0.00412 -1.58729 D75 0.54394 0.00001 0.00231 0.00246 0.00477 0.54870 D76 -1.59932 0.00003 0.00267 0.00286 0.00553 -1.59379 D77 0.49459 -0.00002 0.00259 0.00283 0.00542 0.50001 D78 2.62994 0.00001 0.00287 0.00319 0.00607 2.63600 D79 -1.45595 -0.00003 0.00022 -0.00110 -0.00089 -1.45684 D80 0.53284 0.00000 -0.00032 -0.00114 -0.00147 0.53137 D81 2.63976 -0.00004 0.00068 -0.00067 0.00001 2.63977 D82 2.69746 0.00004 -0.00031 0.00009 -0.00022 2.69725 D83 -1.59693 0.00007 -0.00085 0.00006 -0.00079 -1.59773 D84 0.50999 0.00004 0.00016 0.00053 0.00068 0.51068 D85 0.56642 0.00002 0.00095 -0.00057 0.00038 0.56680 D86 2.55521 0.00005 0.00041 -0.00060 -0.00019 2.55501 D87 -1.62105 0.00002 0.00141 -0.00013 0.00128 -1.61977 D88 1.45598 0.00001 -0.00193 -0.00131 -0.00324 1.45274 D89 -0.64750 0.00001 -0.00188 -0.00103 -0.00291 -0.65041 D90 -2.77910 0.00001 -0.00214 -0.00150 -0.00364 -2.78274 D91 -0.59338 0.00001 -0.00115 -0.00105 -0.00220 -0.59558 D92 -2.69686 0.00002 -0.00110 -0.00077 -0.00187 -2.69873 D93 1.45472 0.00001 -0.00136 -0.00124 -0.00259 1.45213 D94 -2.69741 0.00001 -0.00201 -0.00155 -0.00356 -2.70098 D95 1.48229 0.00002 -0.00196 -0.00127 -0.00323 1.47906 D96 -0.64931 0.00001 -0.00222 -0.00173 -0.00396 -0.65327 D97 -0.01277 0.00002 -0.00075 0.00008 -0.00067 -0.01344 D98 3.13297 -0.00002 -0.00147 -0.00086 -0.00233 3.13063 D99 3.13319 0.00005 0.00085 0.00045 0.00130 3.13449 D100 -0.00426 0.00001 0.00013 -0.00049 -0.00036 -0.00462 D101 0.01213 -0.00002 -0.00041 -0.00055 -0.00096 0.01117 D102 -3.13276 0.00001 0.00016 0.00020 0.00036 -3.13240 D103 -3.13540 -0.00005 -0.00089 -0.00096 -0.00185 -3.13725 D104 0.00289 -0.00002 -0.00032 -0.00021 -0.00053 0.00236 Item Value Threshold Converged? Maximum Force 0.001303 0.002500 YES RMS Force 0.000178 0.001667 YES Maximum Displacement 0.198366 0.010000 NO RMS Displacement 0.053152 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.914377 0.000000 3 O 1.672014 1.619064 0.000000 4 O 1.590861 3.999808 2.473850 0.000000 5 O 1.593236 3.168128 2.555291 2.512139 0.000000 6 O 3.712708 1.591620 2.577852 4.944856 4.286935 7 O 4.099491 1.605641 2.508609 4.752910 4.379057 8 O 5.903180 7.983264 6.417582 4.834970 7.218878 9 O 4.402005 6.299008 4.735337 2.900043 5.363179 10 O 1.475843 3.631562 2.624058 2.611390 2.643750 11 O 3.219020 1.482460 2.580360 4.446946 2.728599 12 N 8.802238 10.469393 9.366275 7.484267 8.478618 13 N 6.205735 8.182693 6.697215 4.615574 6.748062 14 N 7.818258 9.442989 8.139446 6.281919 8.045332 15 N 7.176014 9.242543 8.064281 5.954037 6.810696 16 N 5.533856 7.930767 6.519983 4.143819 5.644709 17 C 2.650192 5.322263 3.758458 1.451866 3.602359 18 C 5.663923 7.705256 6.137706 4.123283 6.519741 19 C 3.699088 5.941791 4.323931 2.421658 4.880336 20 C 4.990384 7.382563 5.773257 3.818505 6.144577 21 C 5.829222 8.238399 6.623758 4.422105 6.732440 22 C 7.643141 9.512822 8.312528 6.286408 7.424359 23 C 6.114635 8.235338 6.814885 4.589762 6.352260 24 C 7.166351 9.030046 7.720812 5.676679 7.231881 25 C 7.259984 8.929522 7.535321 5.684369 7.735608 26 C 6.165556 8.480935 7.209019 4.946371 5.935724 27 H 2.164071 2.626651 2.567695 3.308559 0.991546 28 H 4.253907 2.170015 2.789152 4.684329 4.326180 29 H 3.898224 2.176095 2.685058 4.947790 4.774916 30 H 5.666892 7.607298 6.103334 4.819974 7.095352 31 H 9.230014 10.880543 9.854142 8.008972 8.747867 32 H 9.281542 10.796803 9.702087 7.915503 9.043250 33 H 2.658651 5.464275 3.985894 2.089078 3.694625 34 H 3.313176 6.014116 4.514822 2.052254 3.847322 35 H 6.441421 8.253128 6.716070 4.945259 7.397757 36 H 3.552893 5.437452 3.866007 2.596873 4.954929 37 H 5.002054 7.591840 6.020804 4.051926 6.111461 38 H 6.874935 9.256891 7.639419 5.495045 7.813025 39 H 5.755349 8.342996 6.755342 4.373560 6.445710 40 H 7.744077 9.232354 7.851153 6.190478 8.363609 41 H 6.073808 8.504729 7.293244 5.059537 5.700842 6 7 8 9 10 6 O 0.000000 7 O 2.487378 0.000000 8 O 8.270663 8.409347 0.000000 9 O 7.115000 6.504639 3.047000 0.000000 10 O 3.836101 4.987382 5.784607 5.061633 0.000000 11 O 2.578873 2.645421 8.895555 7.057551 3.975921 12 N 11.880888 10.515760 8.914908 6.571792 9.904327 13 N 9.210894 8.301756 4.390861 2.360454 6.994018 14 N 10.661951 9.324356 6.573716 4.372481 8.830522 15 N 10.574278 9.617960 7.740916 5.575554 8.122448 16 N 9.056208 8.426999 5.382426 3.475988 6.281759 17 C 6.062312 6.114179 3.770255 2.441485 3.033636 18 C 8.528164 7.900156 2.964356 1.424875 6.234116 19 C 6.547299 6.451989 2.457888 1.433358 3.996348 20 C 7.854698 7.952100 1.424913 2.374556 4.981194 21 C 8.923889 8.689748 2.370389 2.377560 6.083688 22 C 10.861755 9.679278 7.684110 5.392713 8.673793 23 C 9.387105 8.488173 5.302719 3.153497 6.973447 24 C 10.290891 9.117251 6.525488 4.253610 8.159418 25 C 10.017701 8.824202 5.382377 3.358266 8.162443 26 C 9.710097 9.010210 6.697997 4.728703 6.980419 27 H 3.775027 3.896055 8.009104 6.136252 3.087895 28 H 3.370992 0.972580 8.520927 6.321302 5.359934 29 H 0.971807 2.724204 7.741660 6.805930 3.913489 30 H 7.724225 8.080144 0.970213 3.494886 5.376862 31 H 12.328799 10.980392 9.725497 7.372692 10.337048 32 H 12.204967 10.702793 9.109532 6.746868 10.421744 33 H 5.983305 6.468652 3.924857 3.381171 2.487959 34 H 6.909067 6.783151 4.243390 2.665265 3.830959 35 H 8.996605 8.292868 2.957667 2.056956 6.978617 36 H 5.849261 5.892605 2.560452 2.049347 3.716999 37 H 7.976785 8.357291 2.087166 3.304570 4.736365 38 H 9.878656 9.670445 2.484047 3.283191 7.040358 39 H 9.123305 8.910351 3.302989 2.887225 6.041511 40 H 10.233660 8.997978 5.334944 3.606896 8.605207 41 H 9.693621 9.203642 7.091592 5.331967 6.770406 11 12 13 14 15 11 O 0.000000 12 N 10.435475 0.000000 13 N 8.710918 4.626065 0.000000 14 N 9.840130 3.062728 2.264414 0.000000 15 N 9.109618 2.323440 4.045704 3.716399 0.000000 16 N 8.069669 4.170435 2.463766 3.592925 2.415956 17 C 5.779521 7.358430 4.045600 6.019018 5.675547 18 C 8.401621 6.053488 1.453703 3.645764 5.212637 19 C 6.691264 7.557273 3.474017 5.628390 6.195468 20 C 8.107861 7.932275 3.664807 5.928360 6.536435 21 C 8.861569 6.721584 2.513536 4.701536 5.499517 22 C 9.530453 1.352230 3.528221 2.555756 1.345986 23 C 8.529224 3.648468 1.386639 2.300966 2.682478 24 C 9.262030 2.418897 2.207848 1.384543 2.375431 25 C 9.490061 4.274669 1.385394 1.308179 4.432053 26 C 8.400949 3.538716 3.567694 4.026957 1.340314 27 H 1.839801 9.169496 7.581630 8.784207 7.604391 28 H 2.862269 9.802701 7.908324 8.733455 9.035106 29 H 3.417928 11.993078 9.004337 10.537647 10.734271 30 H 8.585864 9.679468 5.175309 7.368971 8.429753 31 H 10.714975 1.008429 5.518559 4.066503 2.510895 32 H 10.855704 1.007995 4.730975 2.784883 3.239303 33 H 5.870325 8.264407 4.995707 7.029017 6.429319 34 H 6.281548 6.468653 3.581644 5.424315 4.659090 35 H 9.079085 6.594509 2.043116 3.847983 6.058740 36 H 6.375421 8.472270 4.342747 6.420548 7.190435 37 H 8.206955 8.434157 4.476585 6.716818 6.806502 38 H 9.924659 7.160284 3.055071 5.031361 6.106065 39 H 8.789936 6.182666 2.607003 4.634957 4.709960 40 H 9.931654 5.187376 2.147525 2.125218 5.511124 41 H 8.284295 4.378553 4.489661 5.114170 2.056266 16 17 18 19 20 16 N 0.000000 17 C 3.502376 0.000000 18 C 3.150703 3.353298 0.000000 19 C 3.884328 1.525036 2.352792 0.000000 20 C 4.131126 2.564495 2.387449 1.544991 0.000000 21 C 3.216971 3.223063 1.537734 2.387462 1.524497 22 C 2.818931 6.056884 4.895439 6.285593 6.639768 23 C 1.342900 4.073635 2.564680 4.015441 4.286720 24 C 2.443165 5.364223 3.637155 5.295895 5.617712 25 C 3.525397 5.311080 2.520678 4.655466 4.887071 26 C 1.337917 4.498831 4.452473 5.119684 5.412518 27 H 6.566816 4.504102 7.356805 5.691710 7.009815 28 H 8.031771 6.091119 7.667334 6.451683 7.987285 29 H 9.070175 5.953485 8.209370 6.223993 7.477411 30 H 6.040852 3.871808 3.732752 2.653139 1.959489 31 H 4.722658 7.927669 6.917026 8.274959 8.670687 32 H 4.777933 7.827927 6.182224 7.863339 8.247301 33 H 4.262575 1.094358 4.194851 2.160861 2.787926 34 H 2.508391 1.092703 3.228981 2.172154 2.878619 35 H 4.160570 4.259681 1.096009 3.022281 2.908146 36 H 4.935656 2.142654 3.145138 1.097820 2.188542 37 H 4.411408 2.663079 3.351257 2.210095 1.099257 38 H 3.990919 4.273048 2.199534 3.339653 2.178265 39 H 2.429284 3.126571 2.170779 2.818826 2.164880 40 H 4.513683 5.840014 2.784334 4.943976 5.123403 41 H 2.059334 4.591883 5.179826 5.462901 5.726559 21 22 23 24 25 21 C 0.000000 22 C 5.471199 0.000000 23 C 3.150209 2.385605 0.000000 24 C 4.409299 1.411170 1.397964 0.000000 25 C 3.726460 3.512639 2.206580 2.116810 0.000000 26 C 4.511779 2.304645 2.218101 2.662602 4.355244 27 H 7.646578 8.185682 7.214556 8.020395 8.496544 28 H 8.564180 9.044244 8.029643 8.538720 8.337382 29 H 8.610558 10.946030 9.319186 10.259883 9.794429 30 H 3.220993 8.430750 6.047543 7.297221 6.175645 31 H 7.496342 2.042109 4.427368 3.321170 5.260506 32 H 7.004383 2.053145 4.005581 2.631238 4.085767 33 H 3.734738 6.942580 4.991953 6.321007 6.305856 34 H 3.035837 5.146188 3.296457 4.589197 4.886471 35 H 2.188678 5.559626 3.377272 4.200918 2.563263 36 H 3.301646 7.237121 4.999417 6.212070 5.384821 37 H 2.194977 7.104598 4.854136 6.234012 5.774419 38 H 1.092211 5.986281 3.793746 4.896850 4.031655 39 H 1.092095 4.885552 2.723964 4.040267 3.915032 40 H 4.075239 4.546828 3.234700 3.174105 1.082965 41 H 5.008148 3.266259 3.207072 3.750256 5.391392 26 27 28 29 30 26 C 0.000000 27 H 6.811308 0.000000 28 H 8.537426 3.890906 0.000000 29 H 9.840015 4.422304 3.642976 0.000000 30 H 7.338021 7.820995 8.298559 7.140445 0.000000 31 H 3.843476 9.406675 10.246065 12.510167 10.471038 32 H 4.352955 9.705043 9.963532 12.269638 9.891335 33 H 5.172989 4.570145 6.581270 5.880247 3.848737 34 H 3.438512 4.815143 6.633691 6.887591 4.547173 35 H 5.424172 8.184548 8.077350 8.583388 3.743014 36 H 6.143464 5.639660 6.021793 5.408038 2.385050 37 H 5.577632 6.999024 8.454052 7.651342 2.348770 38 H 5.212527 8.727707 9.558553 9.510351 3.430099 39 H 3.634104 7.405179 8.738195 8.918526 4.063559 40 H 5.418809 9.084657 8.546100 9.921455 6.107267 41 H 1.087994 6.580496 8.782806 9.891878 7.657038 31 32 33 34 35 31 H 0.000000 32 H 1.748439 0.000000 33 H 8.782957 8.789912 0.000000 34 H 6.990905 7.015536 1.798357 0.000000 35 H 7.521493 6.570489 5.054145 4.274481 0.000000 36 H 9.202753 8.724768 2.519852 3.057850 3.547692 37 H 9.092446 8.852173 2.472933 2.935572 3.958375 38 H 7.961868 7.377800 4.681458 4.093948 2.405289 39 H 6.865324 6.601589 3.599279 2.602170 3.044556 40 H 6.189604 4.854787 6.816909 5.581734 2.378035 41 H 4.491168 5.270741 5.073915 3.510796 6.210811 36 37 38 39 40 36 H 0.000000 37 H 2.777209 0.000000 38 H 4.118775 2.718344 0.000000 39 H 3.867448 2.419822 1.783835 0.000000 40 H 5.514011 6.108015 4.225097 4.509851 0.000000 41 H 6.467402 5.690546 5.731687 4.029571 6.439092 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.659349 -0.040360 -0.975701 2 15 0 -4.797517 -1.011007 0.750471 3 8 0 -3.421153 -0.194567 0.504672 4 8 0 -1.170014 0.165660 -0.455820 5 8 0 -2.672668 -1.529697 -1.541474 6 8 0 -5.981359 0.050483 0.679654 7 8 0 -4.724244 -1.331130 2.322170 8 8 0 1.017512 4.429481 0.185654 9 8 0 0.981181 1.485984 0.972237 10 8 0 -3.229114 1.041671 -1.801952 11 8 0 -4.954816 -2.152856 -0.181798 12 7 0 5.402058 -3.331649 0.312908 13 7 0 3.203929 0.693242 0.920334 14 7 0 4.576166 -0.832127 1.878346 15 7 0 4.066058 -2.506977 -1.399807 16 7 0 2.854572 -0.422210 -1.248505 17 6 0 -0.282483 1.126660 -1.085647 18 6 0 2.349157 1.867335 0.856125 19 6 0 0.186850 2.126690 -0.034266 20 6 0 1.074167 3.251075 -0.613424 21 6 0 2.474212 2.670571 -0.449171 22 6 0 4.573051 -2.373764 -0.160093 23 6 0 3.372850 -0.317234 -0.014102 24 6 0 4.228475 -1.236168 0.600527 25 6 0 3.942308 0.302719 2.025596 26 6 0 3.254573 -1.543841 -1.858395 27 1 0 -3.520690 -1.994947 -1.323382 28 1 0 -4.053682 -2.003971 2.530835 29 1 0 -5.795559 0.881388 1.148144 30 1 0 0.109987 4.771601 0.159852 31 1 0 5.571631 -4.152941 -0.247138 32 1 0 5.745305 -3.282758 1.259399 33 1 0 -0.817296 1.646599 -1.886434 34 1 0 0.558417 0.558211 -1.490311 35 1 0 2.618370 2.477080 1.726166 36 1 0 -0.696343 2.547647 0.463702 37 1 0 0.831343 3.476042 -1.661657 38 1 0 3.230623 3.455757 -0.383988 39 1 0 2.712563 2.002718 -1.279733 40 1 0 3.967279 0.920521 2.914702 41 1 0 2.870001 -1.698887 -2.864276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2684475 0.0879176 0.0769792 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2875.9844062594 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74395146 A.U. after 11 cycles Convg = 0.7055D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001288202 RMS 0.000179738 Step number 33 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.47D+00 RLast= 1.57D-01 DXMaxT set to 6.48D-01 Eigenvalues --- 0.00031 0.00266 0.00343 0.00408 0.00488 Eigenvalues --- 0.00955 0.01302 0.01458 0.01972 0.02118 Eigenvalues --- 0.02196 0.02225 0.02344 0.02369 0.02393 Eigenvalues --- 0.02524 0.02891 0.02959 0.03059 0.03307 Eigenvalues --- 0.04144 0.04267 0.04830 0.04955 0.05047 Eigenvalues --- 0.05297 0.05436 0.05466 0.05512 0.05586 Eigenvalues --- 0.05721 0.05982 0.06279 0.06644 0.06967 Eigenvalues --- 0.07593 0.07823 0.08060 0.09336 0.11664 Eigenvalues --- 0.12032 0.13819 0.14335 0.14586 0.14949 Eigenvalues --- 0.15211 0.15841 0.15922 0.15998 0.16000 Eigenvalues --- 0.16006 0.16084 0.16193 0.16383 0.16467 Eigenvalues --- 0.16977 0.17315 0.17490 0.19968 0.20442 Eigenvalues --- 0.21322 0.22358 0.22506 0.23026 0.23696 Eigenvalues --- 0.23978 0.24645 0.24944 0.25014 0.25102 Eigenvalues --- 0.25226 0.25864 0.27217 0.27608 0.28228 Eigenvalues --- 0.29454 0.32706 0.33915 0.34055 0.34267 Eigenvalues --- 0.34277 0.34357 0.34556 0.34643 0.38670 Eigenvalues --- 0.38986 0.39752 0.41536 0.43081 0.43733 Eigenvalues --- 0.44052 0.44544 0.47424 0.50249 0.50807 Eigenvalues --- 0.51105 0.51438 0.52139 0.53357 0.53521 Eigenvalues --- 0.56165 0.56552 0.60025 0.61100 0.61818 Eigenvalues --- 0.64786 0.72148 0.76681 0.77320 0.82480 Eigenvalues --- 0.90044 0.92268 0.94449 0.98210 0.99844 Eigenvalues --- 1.01070 1.183051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.451 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.77822 -0.77822 Cosine: 0.960 > 0.500 Length: 1.189 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.11263503 RMS(Int)= 0.00455845 Iteration 2 RMS(Cart)= 0.01167254 RMS(Int)= 0.00014555 Iteration 3 RMS(Cart)= 0.00006577 RMS(Int)= 0.00014447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15965 -0.00064 -0.00075 -0.00332 -0.00407 3.15558 R2 3.00629 -0.00006 0.00050 0.00134 0.00183 3.00813 R3 3.01078 -0.00036 -0.00034 0.00056 0.00022 3.01100 R4 2.78894 0.00013 0.00032 0.00051 0.00083 2.78977 R5 3.05959 0.00054 -0.00049 -0.00106 -0.00156 3.05803 R6 3.00773 0.00116 0.00036 -0.00027 0.00009 3.00782 R7 3.03422 -0.00044 -0.00001 0.00007 0.00006 3.03428 R8 2.80144 0.00001 0.00030 0.00069 0.00099 2.80243 R9 2.74363 0.00011 0.00119 0.00143 0.00261 2.74624 R10 1.87375 -0.00022 0.00078 0.00114 0.00192 1.87567 R11 1.83645 0.00020 0.00072 0.00105 0.00177 1.83822 R12 1.83791 0.00003 0.00077 0.00104 0.00180 1.83971 R13 2.69269 -0.00014 0.00111 0.00152 0.00263 2.69533 R14 1.83344 0.00000 0.00007 0.00011 0.00018 1.83362 R15 2.69262 -0.00007 0.00123 0.00136 0.00259 2.69521 R16 2.70865 -0.00003 -0.00036 -0.00017 -0.00053 2.70812 R17 2.55534 -0.00001 0.00053 0.00097 0.00150 2.55685 R18 1.90565 -0.00003 0.00041 0.00065 0.00106 1.90671 R19 1.90483 -0.00002 0.00040 0.00064 0.00104 1.90588 R20 2.74710 0.00011 -0.00164 -0.00169 -0.00333 2.74377 R21 2.62037 0.00010 0.00052 0.00060 0.00112 2.62149 R22 2.61802 0.00004 0.00013 0.00009 0.00023 2.61824 R23 2.61641 0.00009 0.00048 0.00059 0.00107 2.61747 R24 2.47210 -0.00006 -0.00020 -0.00028 -0.00048 2.47162 R25 2.54355 0.00002 -0.00003 -0.00011 -0.00013 2.54341 R26 2.53283 -0.00009 -0.00005 -0.00003 -0.00008 2.53275 R27 2.53771 -0.00003 -0.00012 -0.00015 -0.00027 2.53744 R28 2.52830 0.00008 0.00009 -0.00001 0.00009 2.52838 R29 2.88190 -0.00008 0.00033 0.00087 0.00120 2.88310 R30 2.06804 -0.00004 -0.00030 -0.00042 -0.00072 2.06732 R31 2.06491 0.00003 -0.00048 -0.00057 -0.00105 2.06386 R32 2.90590 0.00003 0.00016 0.00001 0.00017 2.90607 R33 2.07116 -0.00000 0.00008 0.00001 0.00009 2.07125 R34 2.91961 0.00007 -0.00039 -0.00130 -0.00169 2.91792 R35 2.07458 0.00002 0.00004 0.00005 0.00010 2.07468 R36 2.88088 0.00011 -0.00058 -0.00051 -0.00109 2.87979 R37 2.07729 0.00001 -0.00024 -0.00033 -0.00057 2.07673 R38 2.06398 0.00000 -0.00000 -0.00008 -0.00008 2.06390 R39 2.06376 -0.00003 0.00007 0.00017 0.00023 2.06399 R40 2.66672 -0.00006 -0.00011 -0.00023 -0.00035 2.66638 R41 2.64177 0.00000 -0.00016 -0.00012 -0.00029 2.64148 R42 2.04651 -0.00001 0.00024 0.00039 0.00063 2.04713 R43 2.05601 -0.00003 0.00029 0.00047 0.00076 2.05677 A1 1.72051 0.00045 -0.00110 -0.00149 -0.00259 1.71792 A2 1.79711 -0.00044 -0.00121 -0.00192 -0.00313 1.79398 A3 1.96861 -0.00002 0.00161 0.00356 0.00517 1.97378 A4 1.81824 -0.00011 0.00144 0.00384 0.00528 1.82352 A5 2.03693 0.00008 -0.00108 -0.00196 -0.00304 2.03389 A6 2.07523 0.00005 0.00010 -0.00197 -0.00187 2.07336 A7 1.86423 -0.00002 0.00294 0.00050 0.00345 1.86768 A8 1.78273 0.00009 0.00001 0.00217 0.00218 1.78491 A9 1.96398 -0.00018 -0.00260 -0.00255 -0.00515 1.95883 A10 1.78285 -0.00001 -0.00150 -0.00116 -0.00266 1.78018 A11 1.98973 0.00000 0.00010 0.00130 0.00140 1.99113 A12 2.05652 0.00013 0.00137 -0.00001 0.00136 2.05788 A13 2.17517 -0.00129 0.00022 0.00549 0.00571 2.18088 A14 2.11326 -0.00005 -0.00030 -0.00029 -0.00058 2.11267 A15 1.94729 -0.00021 -0.00125 -0.00050 -0.00175 1.94554 A16 1.98949 -0.00007 -0.00009 0.00101 0.00092 1.99041 A17 1.95995 -0.00008 0.00110 0.00029 0.00139 1.96134 A18 1.89009 0.00001 -0.00087 -0.00120 -0.00207 1.88802 A19 1.93391 0.00003 -0.00058 -0.00096 -0.00156 1.93235 A20 2.07801 -0.00002 -0.00090 -0.00291 -0.00503 2.07298 A21 2.09770 -0.00001 -0.00076 -0.00266 -0.00463 2.09306 A22 2.09870 -0.00001 -0.00077 -0.00269 -0.00470 2.09400 A23 2.25290 0.00010 -0.00157 -0.00165 -0.00326 2.24963 A24 2.18498 -0.00007 0.00200 0.00236 0.00433 2.18931 A25 1.84137 -0.00003 -0.00006 -0.00000 -0.00007 1.84129 A26 1.80839 0.00000 0.00001 -0.00004 -0.00003 1.80836 A27 2.06243 0.00000 0.00006 0.00006 0.00013 2.06256 A28 1.94891 0.00001 -0.00016 -0.00038 -0.00054 1.94838 A29 1.89980 0.00034 0.00064 0.00491 0.00555 1.90535 A30 1.91046 -0.00019 0.00187 0.00069 0.00256 1.91302 A31 1.86163 -0.00012 -0.00172 -0.00602 -0.00773 1.85389 A32 1.92125 0.00003 -0.00033 -0.00238 -0.00272 1.91853 A33 1.93865 -0.00011 -0.00063 0.00030 -0.00032 1.93832 A34 1.93078 0.00005 0.00019 0.00251 0.00270 1.93348 A35 1.92278 0.00002 -0.00043 0.00001 -0.00041 1.92237 A36 1.86194 -0.00001 -0.00046 -0.00057 -0.00105 1.86090 A37 1.89656 0.00001 0.00019 -0.00010 0.00009 1.89665 A38 1.99496 0.00000 -0.00002 -0.00025 -0.00027 1.99469 A39 1.84402 -0.00005 0.00087 0.00059 0.00146 1.84547 A40 1.94256 0.00002 -0.00016 0.00035 0.00019 1.94275 A41 1.94072 0.00004 -0.00169 -0.00059 -0.00229 1.93843 A42 1.84446 0.00003 0.00060 0.00006 0.00066 1.84512 A43 1.87414 -0.00003 0.00146 0.00086 0.00232 1.87646 A44 1.97745 -0.00011 0.00196 0.00159 0.00355 1.98100 A45 1.89291 0.00007 -0.00021 -0.00007 -0.00028 1.89263 A46 1.93159 0.00000 -0.00214 -0.00189 -0.00403 1.92756 A47 1.94852 0.00004 -0.00072 -0.00086 -0.00159 1.94694 A48 1.86607 0.00002 -0.00022 -0.00026 -0.00047 1.86560 A49 1.93556 -0.00002 -0.00041 -0.00047 -0.00088 1.93468 A50 1.78229 -0.00008 0.00019 -0.00042 -0.00024 1.78205 A51 1.96009 0.00001 0.00052 0.00074 0.00127 1.96136 A52 1.96442 0.00003 0.00066 0.00125 0.00191 1.96632 A53 1.78818 0.00001 -0.00070 -0.00109 -0.00181 1.78637 A54 1.96187 0.00001 0.00001 -0.00009 -0.00007 1.96180 A55 1.92184 -0.00003 0.00009 -0.00015 -0.00005 1.92179 A56 1.94841 -0.00004 0.00028 0.00088 0.00116 1.94957 A57 1.92982 0.00003 -0.00007 -0.00019 -0.00026 1.92955 A58 1.91120 0.00002 0.00033 0.00053 0.00086 1.91206 A59 2.07486 -0.00002 -0.00010 -0.00006 -0.00016 2.07471 A60 2.13200 0.00002 0.00011 0.00006 0.00016 2.13216 A61 2.07630 -0.00001 -0.00002 -0.00002 -0.00004 2.07626 A62 2.25156 0.00004 -0.00020 -0.00030 -0.00051 2.25105 A63 1.83102 -0.00000 -0.00004 -0.00014 -0.00017 1.83085 A64 2.20058 -0.00004 0.00024 0.00043 0.00067 2.20125 A65 2.30687 -0.00003 0.00008 0.00011 0.00019 2.30706 A66 1.94727 -0.00001 0.00001 0.00006 0.00007 1.94734 A67 2.02904 0.00004 -0.00009 -0.00017 -0.00026 2.02879 A68 1.99652 0.00004 0.00008 0.00013 0.00023 1.99675 A69 2.10188 -0.00002 -0.00026 -0.00045 -0.00072 2.10116 A70 2.18478 -0.00002 0.00017 0.00032 0.00049 2.18527 A71 2.24909 -0.00000 -0.00005 0.00008 0.00003 2.24912 A72 2.01300 0.00001 0.00002 -0.00000 0.00001 2.01301 A73 2.02110 -0.00001 0.00003 -0.00007 -0.00005 2.02105 D1 -2.67528 0.00049 -0.01557 0.00042 -0.01516 -2.69044 D2 -0.81139 0.00040 -0.01466 0.00359 -0.01106 -0.82245 D3 1.44706 0.00013 -0.01438 0.00199 -0.01240 1.43466 D4 -2.43965 0.00020 0.02293 0.01366 0.03658 -2.40307 D5 1.99710 0.00056 0.02422 0.01526 0.03948 2.03659 D6 -0.32847 0.00052 0.02363 0.01604 0.03967 -0.28880 D7 0.67027 0.00011 -0.00945 -0.02939 -0.03884 0.63143 D8 2.45881 0.00043 -0.01059 -0.03047 -0.04106 2.41775 D9 -1.52075 0.00047 -0.01064 -0.03117 -0.04180 -1.56256 D10 -1.66441 -0.00016 0.02053 0.00552 0.02606 -1.63834 D11 2.75386 -0.00017 0.02124 0.00581 0.02704 2.78090 D12 0.53175 -0.00028 0.02107 0.00583 0.02689 0.55864 D13 -0.75305 -0.00005 0.00023 -0.00897 -0.00874 -0.76178 D14 1.11179 0.00003 0.00061 -0.00689 -0.00628 1.10551 D15 -2.93361 0.00019 0.00129 -0.00694 -0.00565 -2.93927 D16 -1.25084 0.00005 0.01585 -0.01703 -0.00118 -1.25202 D17 3.10509 0.00005 0.01316 -0.01788 -0.00471 3.10038 D18 0.91042 -0.00003 0.01336 -0.01863 -0.00527 0.90515 D19 2.13225 -0.00026 -0.04942 -0.13653 -0.18594 1.94632 D20 0.03161 -0.00039 -0.05054 -0.13702 -0.18757 -0.15596 D21 -2.05788 -0.00028 -0.05079 -0.13692 -0.18772 -2.24560 D22 -1.11763 -0.00004 -0.00589 -0.00787 -0.01377 -1.13140 D23 -3.05321 0.00002 -0.00564 -0.00683 -0.01247 -3.06568 D24 1.08247 -0.00002 -0.00606 -0.00791 -0.01397 1.06850 D25 -2.31661 -0.00005 -0.00475 -0.00176 -0.00651 -2.32312 D26 -0.14204 -0.00004 -0.00533 -0.00244 -0.00777 -0.14981 D27 1.95408 -0.00001 -0.00567 -0.00241 -0.00808 1.94600 D28 1.90559 -0.00007 0.00601 0.00138 0.00739 1.91298 D29 -0.24695 0.00001 0.00422 -0.00026 0.00397 -0.24299 D30 -2.30938 0.00001 0.00569 0.00148 0.00716 -2.30222 D31 -0.07213 -0.00014 -0.01147 -0.03433 -0.04567 -0.11780 D32 3.07580 -0.00012 -0.00994 -0.03044 -0.04025 3.03555 D33 -3.07210 0.00012 0.01018 0.03211 0.04216 -3.02994 D34 0.07583 0.00014 0.01171 0.03599 0.04758 0.12341 D35 1.23442 -0.00004 -0.00489 -0.00449 -0.00938 1.22504 D36 -0.86157 -0.00005 -0.00397 -0.00358 -0.00755 -0.86912 D37 -3.00336 -0.00004 -0.00439 -0.00428 -0.00867 -3.01203 D38 -1.79767 0.00001 -0.00991 -0.01429 -0.02421 -1.82188 D39 2.38953 0.00000 -0.00899 -0.01338 -0.02237 2.36715 D40 0.24773 0.00001 -0.00941 -0.01408 -0.02349 0.22423 D41 0.08225 0.00005 -0.00327 -0.00664 -0.00988 0.07237 D42 -3.06645 0.00004 -0.00399 -0.00749 -0.01144 -3.07789 D43 3.13102 0.00000 0.00113 0.00181 0.00293 3.13395 D44 -0.01767 -0.00001 0.00041 0.00096 0.00136 -0.01631 D45 3.07362 -0.00001 0.00398 0.00703 0.01106 3.08468 D46 -0.07304 -0.00004 0.00367 0.00755 0.01125 -0.06179 D47 0.02018 0.00002 0.00007 -0.00072 -0.00066 0.01951 D48 -3.12649 -0.00001 -0.00025 -0.00020 -0.00047 -3.12695 D49 -3.13858 0.00001 -0.00047 0.00021 -0.00027 -3.13885 D50 0.00062 0.00001 0.00077 0.00051 0.00128 0.00189 D51 -0.01290 -0.00002 -0.00051 0.00014 -0.00036 -0.01327 D52 3.13404 0.00001 -0.00017 -0.00041 -0.00056 3.13347 D53 -3.13232 0.00001 0.00204 0.00548 0.00752 -3.12480 D54 0.00314 -0.00000 0.00056 0.00172 0.00228 0.00542 D55 0.00109 -0.00001 -0.00022 -0.00163 -0.00184 -0.00075 D56 -3.13987 0.00000 -0.00026 -0.00075 -0.00101 -3.14087 D57 3.13446 -0.00002 -0.00014 0.00066 0.00052 3.13498 D58 0.00136 -0.00000 0.00072 0.00168 0.00239 0.00375 D59 -0.00330 0.00002 -0.00041 -0.00006 -0.00047 -0.00377 D60 3.13766 0.00000 -0.00037 -0.00095 -0.00131 3.13635 D61 1.12741 -0.00002 0.01027 -0.00323 0.00704 1.13445 D62 -3.08136 -0.00003 0.01118 -0.00249 0.00869 -3.07267 D63 -0.92948 -0.00005 0.00961 -0.00389 0.00572 -0.92377 D64 -3.06181 -0.00003 0.01276 -0.00080 0.01197 -3.04984 D65 -0.98739 -0.00003 0.01367 -0.00006 0.01361 -0.97378 D66 1.16449 -0.00005 0.01210 -0.00146 0.01064 1.17513 D67 -0.91722 -0.00002 0.01234 0.00095 0.01329 -0.90393 D68 1.15720 -0.00002 0.01325 0.00169 0.01494 1.17214 D69 -2.97411 -0.00004 0.01168 0.00029 0.01197 -2.96214 D70 0.47244 0.00004 0.00418 0.00399 0.00817 0.48061 D71 2.56625 0.00000 0.00409 0.00434 0.00842 2.57467 D72 -1.58095 0.00001 0.00459 0.00486 0.00945 -1.57150 D73 2.60210 0.00006 0.00329 0.00343 0.00673 2.60882 D74 -1.58729 0.00003 0.00321 0.00378 0.00698 -1.58030 D75 0.54870 0.00003 0.00371 0.00430 0.00801 0.55671 D76 -1.59379 0.00002 0.00430 0.00427 0.00858 -1.58521 D77 0.50001 -0.00002 0.00422 0.00462 0.00884 0.50885 D78 2.63600 -0.00001 0.00472 0.00514 0.00986 2.64586 D79 -1.45684 -0.00001 -0.00069 0.00390 0.00321 -1.45363 D80 0.53137 -0.00001 -0.00114 0.00303 0.00188 0.53326 D81 2.63977 -0.00002 0.00001 0.00462 0.00463 2.64441 D82 2.69725 -0.00002 -0.00017 0.00364 0.00347 2.70071 D83 -1.59773 -0.00002 -0.00062 0.00277 0.00214 -1.59558 D84 0.51068 -0.00003 0.00053 0.00436 0.00489 0.51557 D85 0.56680 -0.00003 0.00030 0.00401 0.00431 0.57111 D86 2.55501 -0.00003 -0.00015 0.00314 0.00298 2.55800 D87 -1.61977 -0.00004 0.00100 0.00473 0.00573 -1.61404 D88 1.45274 0.00001 -0.00252 -0.00542 -0.00794 1.44480 D89 -0.65041 0.00002 -0.00226 -0.00510 -0.00736 -0.65777 D90 -2.78274 0.00000 -0.00283 -0.00626 -0.00909 -2.79182 D91 -0.59558 -0.00000 -0.00171 -0.00416 -0.00587 -0.60145 D92 -2.69873 0.00000 -0.00145 -0.00384 -0.00529 -2.70402 D93 1.45213 -0.00001 -0.00202 -0.00500 -0.00701 1.44511 D94 -2.70098 0.00002 -0.00277 -0.00540 -0.00818 -2.70916 D95 1.47906 0.00003 -0.00251 -0.00509 -0.00760 1.47146 D96 -0.65327 0.00001 -0.00308 -0.00624 -0.00932 -0.66259 D97 -0.01344 -0.00000 -0.00052 -0.00391 -0.00443 -0.01788 D98 3.13063 -0.00000 -0.00181 -0.00422 -0.00604 3.12460 D99 3.13449 0.00001 0.00101 -0.00002 0.00099 3.13548 D100 -0.00462 0.00001 -0.00028 -0.00033 -0.00061 -0.00523 D101 0.01117 0.00000 -0.00075 -0.00095 -0.00169 0.00948 D102 -3.13240 0.00000 0.00028 -0.00069 -0.00041 -3.13281 D103 -3.13725 -0.00001 -0.00144 -0.00177 -0.00320 -3.14045 D104 0.00236 -0.00001 -0.00041 -0.00151 -0.00192 0.00044 Item Value Threshold Converged? Maximum Force 0.001288 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.536855 0.010000 NO RMS Displacement 0.114170 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.916084 0.000000 3 O 1.669861 1.618241 0.000000 4 O 1.591831 4.001063 2.470160 0.000000 5 O 1.593350 3.173251 2.550491 2.518151 0.000000 6 O 3.703521 1.591667 2.580522 4.938090 4.278480 7 O 4.105746 1.605671 2.510199 4.760596 4.397252 8 O 5.784565 7.810048 6.280581 4.839370 7.164876 9 O 4.335201 6.161131 4.594240 2.908746 5.410598 10 O 1.476280 3.633333 2.627041 2.610153 2.642763 11 O 3.225869 1.482984 2.575654 4.450899 2.736123 12 N 8.940941 10.540310 9.363375 7.515940 8.827919 13 N 6.216030 8.098713 6.591606 4.633817 6.918043 14 N 7.877292 9.401951 8.062533 6.319174 8.299776 15 N 7.316591 9.325970 8.072573 5.960008 7.134766 16 N 5.614723 7.945500 6.486168 4.135771 5.870637 17 C 2.651797 5.312695 3.742770 1.453248 3.627916 18 C 5.623391 7.579835 6.008249 4.136149 6.610106 19 C 3.616606 5.830529 4.219623 2.428087 4.867152 20 C 4.919569 7.274075 5.678731 3.824219 6.137541 21 C 5.798939 8.145890 6.528723 4.429872 6.804188 22 C 7.765897 9.564100 8.297068 6.307313 7.744972 23 C 6.175622 8.213826 6.752340 4.601825 6.579785 24 C 7.250708 9.028255 7.669937 5.701981 7.506942 25 C 7.279549 8.842537 7.428373 5.718608 7.934314 26 C 6.290237 8.549345 7.211259 4.939086 6.218935 27 H 2.163725 2.618468 2.547197 3.302516 0.992563 28 H 4.270372 2.171666 2.793143 4.702499 4.356892 29 H 3.890316 2.177431 2.693077 4.942104 4.769077 30 H 5.524856 7.425884 5.972036 4.826675 6.994775 31 H 9.368870 10.956985 9.848990 8.020333 9.094576 32 H 9.389470 10.821486 9.662611 7.938060 9.364647 33 H 2.668682 5.494302 4.021300 2.091828 3.664651 34 H 3.376298 6.036950 4.512390 2.047292 3.967160 35 H 6.367229 8.077592 6.550842 4.955377 7.459711 36 H 3.404661 5.273137 3.727696 2.601596 4.864577 37 H 4.954546 7.526435 5.968413 4.057935 6.096485 38 H 6.835454 9.148499 7.534872 5.503084 7.878150 39 H 5.766539 8.298941 6.694053 4.376127 6.558069 40 H 7.736535 9.107662 7.721087 6.228977 8.531975 41 H 6.212618 8.602454 7.318834 5.038090 5.976213 6 7 8 9 10 6 O 0.000000 7 O 2.484760 0.000000 8 O 7.993739 8.271024 0.000000 9 O 6.892742 6.362553 3.044360 0.000000 10 O 3.822917 4.987108 5.550957 4.918942 0.000000 11 O 2.580517 2.646973 8.758038 6.995126 3.989225 12 N 11.898435 10.476298 8.906717 6.575495 10.035947 13 N 9.040915 8.165987 4.382434 2.359783 6.946773 14 N 10.528234 9.204999 6.562762 4.383010 8.835456 15 N 10.632565 9.595045 7.736035 5.565467 8.284171 16 N 9.037507 8.367855 5.379561 3.457794 6.366918 17 C 6.034707 6.103592 3.773313 2.439879 3.024376 18 C 8.309118 7.752870 2.957130 1.426245 6.117474 19 C 6.370697 6.361769 2.456945 1.433078 3.837645 20 C 7.674056 7.859248 1.426307 2.374201 4.830799 21 C 8.754894 8.582408 2.370598 2.377786 5.990224 22 C 10.863962 9.628195 7.676741 5.390190 8.791114 23 C 9.304849 8.395220 5.296873 3.146115 7.007604 24 C 10.220960 9.029325 6.517198 4.254557 8.214301 25 C 9.827320 8.677240 5.371392 3.370656 8.112394 26 C 9.761015 8.984609 6.695266 4.712593 7.132760 27 H 3.765811 3.892115 7.920792 6.139648 3.102280 28 H 3.370158 0.973533 8.452355 6.243833 5.370329 29 H 0.972743 2.719252 7.436251 6.535815 3.898228 30 H 7.436804 7.957508 0.970307 3.498842 5.100989 31 H 12.366424 10.936374 9.716641 7.364689 10.486950 32 H 12.163293 10.617885 9.099685 6.745803 10.511066 33 H 6.019141 6.507490 3.924867 3.377964 2.516051 34 H 6.919694 6.771324 4.252087 2.657310 3.907924 35 H 8.703111 8.102820 2.942794 2.058244 6.806833 36 H 5.603287 5.785851 2.555671 2.050844 3.455950 37 H 7.862253 8.307184 2.087534 3.305398 4.631468 38 H 9.682470 9.548638 2.487222 3.285530 6.928681 39 H 9.024563 8.834613 3.304812 2.882744 6.020382 40 H 9.986029 8.824011 5.321894 3.625126 8.509300 41 H 9.796471 9.204269 7.091347 5.311848 6.965685 11 12 13 14 15 11 O 0.000000 12 N 10.676194 0.000000 13 N 8.744956 4.626863 0.000000 14 N 9.949236 3.063762 2.264472 0.000000 15 N 9.339273 2.323956 4.045653 3.716771 0.000000 16 N 8.194724 4.171287 2.463875 3.593418 2.415976 17 C 5.788086 7.370473 4.051099 6.034556 5.673234 18 C 8.368864 6.052203 1.451942 3.645838 5.208590 19 C 6.616658 7.562793 3.474529 5.637314 6.190060 20 C 8.037955 7.930029 3.663094 5.925896 6.534285 21 C 8.841620 6.713175 2.511936 4.693367 5.495520 22 C 9.737267 1.353025 3.528259 2.556211 1.345916 23 C 8.632428 3.648842 1.387232 2.301362 2.681824 24 C 9.406280 2.419533 2.208050 1.385108 2.375182 25 C 9.538320 4.275385 1.385514 1.307927 4.432033 26 C 8.594042 3.539323 3.567748 4.027399 1.340272 27 H 1.838647 9.505552 7.709038 8.999703 7.919469 28 H 2.863872 9.784701 7.829336 8.670982 9.014685 29 H 3.420953 11.916975 8.762778 10.314528 10.715209 30 H 8.417110 9.677885 5.172082 7.366447 8.427234 31 H 10.964133 1.008989 5.516551 4.065576 2.508787 32 H 11.053240 1.008547 4.729855 2.784817 3.237426 33 H 5.883311 8.270078 4.994650 7.037008 6.422655 34 H 6.352427 6.472638 3.584519 5.432028 4.652877 35 H 9.000807 6.595834 2.042738 3.849553 6.057788 36 H 6.228827 8.481291 4.342873 6.432544 7.185620 37 H 8.161761 8.437353 4.479570 6.717748 6.812646 38 H 9.891931 7.143352 3.050482 5.013704 6.099754 39 H 8.822328 6.173802 2.607974 4.627592 4.706618 40 H 9.939982 5.188726 2.147476 2.125544 5.511495 41 H 8.495817 4.379360 4.490095 5.115014 2.056562 16 17 18 19 20 16 N 0.000000 17 C 3.490942 0.000000 18 C 3.145636 3.355746 0.000000 19 C 3.872089 1.525673 2.352419 0.000000 20 C 4.129729 2.567270 2.385338 1.544097 0.000000 21 C 3.218134 3.223693 1.537825 2.386080 1.523918 22 C 2.819057 6.062757 4.892652 6.286111 6.637281 23 C 1.342756 4.074898 2.561622 4.012270 4.285302 24 C 2.443319 5.372801 3.635258 5.298638 5.615462 25 C 3.525648 5.325692 2.522033 4.664490 4.885149 26 C 1.337962 4.488806 4.447705 5.109068 5.410961 27 H 6.769116 4.519826 7.404129 5.650339 6.978408 28 H 7.988060 6.096546 7.585622 6.411612 7.945075 29 H 8.991872 5.918117 7.930515 6.024951 7.271434 30 H 6.038003 3.877089 3.730684 2.656761 1.959397 31 H 4.720361 7.927138 6.912121 8.270562 8.666352 32 H 4.776217 7.833767 6.179528 7.864190 8.243754 33 H 4.247852 1.093979 4.190856 2.159164 2.783314 34 H 2.496266 1.092146 3.230456 2.172063 2.888578 35 H 4.158433 4.259349 1.096059 3.018598 2.901706 36 H 4.922579 2.143039 3.144087 1.097871 2.184864 37 H 4.419568 2.669424 3.351570 2.209973 1.098956 38 H 3.993936 4.273919 2.199535 3.339766 2.178545 39 H 2.433832 3.122522 2.170912 2.813603 2.164273 40 H 4.513958 5.857293 2.787230 4.956130 5.121168 41 H 2.059670 4.574149 5.174966 5.448073 5.725662 21 22 23 24 25 21 C 0.000000 22 C 5.464752 0.000000 23 C 3.148278 2.385130 0.000000 24 C 4.403099 1.410987 1.397813 0.000000 25 C 3.720313 3.512684 2.207085 2.117042 0.000000 26 C 4.510890 2.304635 2.217615 2.662523 4.355373 27 H 7.688524 8.487541 7.408425 8.264037 8.649517 28 H 8.508690 9.013294 7.971805 8.488220 8.258447 29 H 8.395407 10.863117 9.166216 10.107014 9.520197 30 H 3.220788 8.428267 6.045141 7.294754 6.173116 31 H 7.489885 2.040339 4.424664 3.319177 5.258847 32 H 6.997763 2.051653 4.003711 2.629886 4.085095 33 H 3.725670 6.942682 4.987543 6.322983 6.312880 34 H 3.041922 5.146002 3.294853 4.591785 4.894545 35 H 2.188933 5.559683 3.376896 4.201476 2.565308 36 H 3.299412 7.239536 4.996287 6.216569 5.395919 37 H 2.195576 7.108641 4.859547 6.237273 5.775108 38 H 1.092169 5.974321 3.789809 4.884587 4.017122 39 H 1.092219 4.879319 2.723905 4.034703 3.910420 40 H 4.068741 4.547400 3.235370 3.174803 1.083297 41 H 5.009551 3.266595 3.207033 3.750575 5.391931 26 27 28 29 30 26 C 0.000000 27 H 7.082519 0.000000 28 H 8.511975 3.892003 0.000000 29 H 9.825536 4.414407 3.640827 0.000000 30 H 7.335519 7.688089 8.245631 6.839148 0.000000 31 H 3.841127 9.747615 10.211215 12.454710 10.466258 32 H 4.350982 10.005623 9.909797 12.131267 9.887515 33 H 5.159603 4.554871 6.621584 5.929525 3.851297 34 H 3.426831 4.918496 6.629297 6.873446 4.557113 35 H 5.422428 8.196733 7.969955 8.222838 3.733994 36 H 6.132216 5.517874 5.977560 5.149973 2.386259 37 H 5.585668 6.973255 8.439038 7.525587 2.342608 38 H 5.212380 8.762142 9.494975 9.264435 3.431045 39 H 3.634957 7.495626 8.698195 8.774461 4.063234 40 H 5.419138 9.201859 8.455585 9.587110 6.104229 41 H 1.088394 6.856821 8.768286 9.936602 7.654894 31 32 33 34 35 31 H 0.000000 32 H 1.747036 0.000000 33 H 8.778156 8.790456 0.000000 34 H 6.984161 7.013679 1.799267 0.000000 35 H 7.520287 6.571300 5.047556 4.274416 0.000000 36 H 9.199693 8.727893 2.521927 3.056840 3.541985 37 H 9.095430 8.854257 2.469407 2.955010 3.952980 38 H 7.951701 7.365483 4.672032 4.100278 2.407331 39 H 6.859678 6.595654 3.584572 2.605397 3.046471 40 H 6.188724 4.855136 6.826572 5.591796 2.380738 41 H 4.489106 5.269004 5.053820 3.493433 6.208914 36 37 38 39 40 36 H 0.000000 37 H 2.772109 0.000000 38 H 4.118308 2.717018 0.000000 39 H 3.861981 2.423169 1.784446 0.000000 40 H 5.529067 6.106601 4.208821 4.505078 0.000000 41 H 6.450859 5.700439 5.736050 4.033205 6.439777 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.696474 -0.025978 -1.016185 2 15 0 -4.749810 -1.053482 0.781477 3 8 0 -3.343792 -0.304275 0.497739 4 8 0 -1.160653 0.045403 -0.603770 5 8 0 -2.851517 -1.441207 -1.731623 6 8 0 -5.864124 0.076862 0.899926 7 8 0 -4.585106 -1.521117 2.308687 8 8 0 0.853008 4.361818 0.252521 9 8 0 0.900973 1.396601 0.940500 10 8 0 -3.258559 1.169415 -1.675351 11 8 0 -5.047097 -2.092248 -0.234311 12 7 0 5.558117 -3.200562 0.296894 13 7 0 3.155222 0.698876 0.951372 14 7 0 4.581096 -0.781025 1.902480 15 7 0 4.211248 -2.403368 -1.421012 16 7 0 2.902227 -0.380031 -1.249227 17 6 0 -0.279396 1.054275 -1.167236 18 6 0 2.256355 1.837282 0.886517 19 6 0 0.117982 2.040064 -0.072710 20 6 0 0.980098 3.214232 -0.584882 21 6 0 2.394291 2.680069 -0.392385 22 6 0 4.688238 -2.274872 -0.169030 23 6 0 3.389981 -0.281003 -0.002117 24 6 0 4.276019 -1.172576 0.609368 25 6 0 3.891257 0.318688 2.061938 26 6 0 3.365703 -1.467908 -1.875211 27 1 0 -3.691785 -1.894981 -1.461029 28 1 0 -3.949364 -2.251959 2.405999 29 1 0 -5.593249 0.846432 1.429659 30 1 0 -0.063064 4.676865 0.197266 31 1 0 5.746827 -4.016415 -0.265983 32 1 0 5.850744 -3.175317 1.261725 33 1 0 -0.794743 1.582046 -1.975114 34 1 0 0.592753 0.518867 -1.548653 35 1 0 2.467220 2.433930 1.781443 36 1 0 -0.796357 2.415597 0.405076 37 1 0 0.762111 3.467850 -1.631717 38 1 0 3.119894 3.488818 -0.281679 39 1 0 2.681503 2.043712 -1.232326 40 1 0 3.869919 0.917214 2.964625 41 1 0 3.008252 -1.617502 -2.892291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723449 0.0873021 0.0773488 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2878.5128670136 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74411414 A.U. after 13 cycles Convg = 0.2957D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001950911 RMS 0.000332022 Step number 34 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 3.62D-01 DXMaxT set to 9.16D-01 Eigenvalues --- -0.00083 0.00179 0.00327 0.00383 0.00486 Eigenvalues --- 0.00703 0.01301 0.01453 0.01621 0.02103 Eigenvalues --- 0.02194 0.02224 0.02339 0.02368 0.02393 Eigenvalues --- 0.02516 0.02890 0.03024 0.03059 0.03310 Eigenvalues --- 0.04147 0.04236 0.04770 0.04877 0.05043 Eigenvalues --- 0.05275 0.05426 0.05438 0.05495 0.05558 Eigenvalues --- 0.05631 0.05973 0.06272 0.06601 0.06952 Eigenvalues --- 0.07290 0.07641 0.08042 0.09328 0.11632 Eigenvalues --- 0.12017 0.13046 0.14229 0.14564 0.14885 Eigenvalues --- 0.15190 0.15837 0.15854 0.15949 0.15999 Eigenvalues --- 0.16002 0.16034 0.16098 0.16299 0.16363 Eigenvalues --- 0.16904 0.17299 0.17452 0.19974 0.20414 Eigenvalues --- 0.21256 0.22109 0.22459 0.22722 0.23666 Eigenvalues --- 0.23858 0.24309 0.24820 0.25012 0.25044 Eigenvalues --- 0.25095 0.25741 0.26985 0.27511 0.28131 Eigenvalues --- 0.29273 0.32554 0.33913 0.34049 0.34263 Eigenvalues --- 0.34276 0.34338 0.34556 0.34617 0.38485 Eigenvalues --- 0.39002 0.39751 0.41505 0.42359 0.43316 Eigenvalues --- 0.44038 0.44444 0.46967 0.50245 0.50798 Eigenvalues --- 0.51104 0.51412 0.52088 0.53294 0.53518 Eigenvalues --- 0.56129 0.56519 0.60075 0.61100 0.61741 Eigenvalues --- 0.64745 0.70194 0.76591 0.77315 0.82508 Eigenvalues --- 0.88489 0.91484 0.93942 0.98198 0.99761 Eigenvalues --- 1.00589 1.120461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000832 Eigenvector: 1 R1 0.00220 R2 -0.00165 R3 0.00097 R4 -0.00133 R5 0.00408 R6 -0.00028 R7 0.00057 R8 -0.00145 R9 -0.00028 R10 -0.00463 R11 -0.00075 R12 -0.00102 R13 -0.00027 R14 -0.00036 R15 -0.00038 R16 0.00061 R17 -0.00467 R18 -0.00152 R19 -0.00157 R20 0.00028 R21 -0.00014 R22 0.00038 R23 -0.00029 R24 -0.00024 R25 0.00036 R26 -0.00016 R27 0.00017 R28 -0.00005 R29 -0.00167 R30 0.00085 R31 0.00310 R32 -0.00134 R33 -0.00037 R34 -0.00114 R35 0.00095 R36 0.00104 R37 0.00008 R38 -0.00023 R39 -0.00062 R40 0.00067 R41 -0.00061 R42 -0.00012 R43 -0.00014 A1 0.00325 A2 -0.00658 A3 -0.00774 A4 -0.01048 A5 0.01634 A6 0.00292 A7 -0.00687 A8 0.00095 A9 0.00837 A10 -0.00075 A11 -0.00375 A12 0.00100 A13 -0.01827 A14 0.01627 A15 -0.01486 A16 0.00283 A17 -0.00520 A18 0.00342 A19 0.00048 A20 0.01337 A21 0.01381 A22 0.01490 A23 0.00018 A24 -0.00096 A25 0.00003 A26 0.00016 A27 -0.00021 A28 -0.00028 A29 -0.02376 A30 -0.01204 A31 0.02707 A32 0.01458 A33 -0.00604 A34 -0.00036 A35 0.00210 A36 -0.00030 A37 -0.00098 A38 -0.00100 A39 -0.00080 A40 0.00100 A41 0.00170 A42 -0.00203 A43 -0.00749 A44 -0.00176 A45 0.00055 A46 0.00871 A47 0.00210 A48 -0.00163 A49 0.00106 A50 -0.00126 A51 -0.00011 A52 -0.00037 A53 0.00018 A54 -0.00127 A55 -0.00151 A56 0.00063 A57 0.00141 A58 0.00053 A59 0.00035 A60 -0.00050 A61 0.00028 A62 -0.00074 A63 -0.00004 A64 0.00072 A65 0.00046 A66 0.00018 A67 -0.00064 A68 -0.00035 A69 0.00037 A70 -0.00003 A71 0.00016 A72 0.00006 A73 -0.00023 D1 0.01551 D2 0.00395 D3 -0.00219 D4 -0.05590 D5 -0.04757 D6 -0.05535 D7 0.13369 D8 0.13208 D9 0.14751 D10 -0.11601 D11 -0.11336 D12 -0.12014 D13 0.03067 D14 0.02925 D15 0.02762 D16 0.01491 D17 0.02220 D18 0.02704 D19 0.52509 D20 0.52928 D21 0.52059 D22 0.01293 D23 0.01429 D24 0.01517 D25 0.00932 D26 0.00919 D27 0.00968 D28 -0.01375 D29 -0.01129 D30 -0.01669 D31 0.10658 D32 0.09383 D33 -0.10073 D34 -0.11348 D35 0.00173 D36 0.00126 D37 0.00119 D38 0.01374 D39 0.01328 D40 0.01321 D41 0.01479 D42 0.00834 D43 0.00459 D44 -0.00187 D45 -0.01020 D46 -0.01120 D47 -0.00052 D48 -0.00151 D49 -0.00252 D50 -0.00387 D51 0.00266 D52 0.00371 D53 -0.01668 D54 -0.00435 D55 -0.00177 D56 0.00591 D57 -0.00940 D58 -0.00167 D59 0.00471 D60 -0.00300 D61 -0.02316 D62 -0.02576 D63 -0.01535 D64 -0.04378 D65 -0.04638 D66 -0.03597 D67 -0.03824 D68 -0.04084 D69 -0.03043 D70 -0.00340 D71 -0.00316 D72 -0.00445 D73 -0.00158 D74 -0.00135 D75 -0.00264 D76 -0.00259 D77 -0.00235 D78 -0.00364 D79 0.00997 D80 0.00829 D81 0.00702 D82 0.01032 D83 0.00863 D84 0.00736 D85 0.00436 D86 0.00267 D87 0.00140 D88 -0.00229 D89 -0.00120 D90 -0.00332 D91 -0.00341 D92 -0.00233 D93 -0.00444 D94 -0.00232 D95 -0.00123 D96 -0.00334 D97 0.01806 D98 0.01945 D99 0.00530 D100 0.00669 D101 0.00363 D102 0.00252 D103 -0.00259 D104 -0.00370 Cosine: 0.040 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.34892 -0.34892 Cosine: 0.851 > 0.500 Length: 1.450 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.12508433 RMS(Int)= 0.03489640 Iteration 2 RMS(Cart)= 0.14546640 RMS(Int)= 0.01316067 Iteration 3 RMS(Cart)= 0.07522996 RMS(Int)= 0.00195173 Iteration 4 RMS(Cart)= 0.00314705 RMS(Int)= 0.00092957 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00092957 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15558 0.00028 -0.00142 -0.00669 -0.00811 3.14747 R2 3.00813 -0.00079 0.00064 0.00229 0.00293 3.01105 R3 3.01100 -0.00044 0.00008 0.00205 0.00212 3.01312 R4 2.78977 -0.00023 0.00029 0.00107 0.00135 2.79112 R5 3.05803 0.00062 -0.00054 -0.00128 -0.00183 3.05621 R6 3.00782 0.00101 0.00003 0.00147 0.00150 3.00931 R7 3.03428 -0.00062 0.00002 0.00057 0.00059 3.03487 R8 2.80243 -0.00037 0.00035 0.00088 0.00122 2.80366 R9 2.74624 -0.00069 0.00091 0.00141 0.00232 2.74856 R10 1.87567 -0.00072 0.00067 0.00249 0.00316 1.87884 R11 1.83822 -0.00071 0.00062 0.00138 0.00200 1.84022 R12 1.83971 -0.00085 0.00063 0.00149 0.00212 1.84183 R13 2.69533 -0.00077 0.00092 0.00047 0.00139 2.69672 R14 1.83362 -0.00001 0.00006 0.00032 0.00038 1.83400 R15 2.69521 -0.00049 0.00090 0.00060 0.00150 2.69671 R16 2.70812 0.00016 -0.00018 -0.00077 -0.00096 2.70717 R17 2.55685 -0.00000 0.00052 0.00488 0.00540 2.56225 R18 1.90671 -0.00032 0.00037 0.00173 0.00210 1.90881 R19 1.90588 -0.00030 0.00036 0.00180 0.00216 1.90804 R20 2.74377 0.00104 -0.00116 -0.00105 -0.00221 2.74156 R21 2.62149 -0.00019 0.00039 0.00047 0.00087 2.62235 R22 2.61824 -0.00014 0.00008 -0.00029 -0.00020 2.61804 R23 2.61747 -0.00036 0.00037 0.00076 0.00112 2.61859 R24 2.47162 0.00012 -0.00017 -0.00010 -0.00027 2.47136 R25 2.54341 -0.00001 -0.00005 -0.00036 -0.00041 2.54301 R26 2.53275 -0.00010 -0.00003 0.00012 0.00009 2.53284 R27 2.53744 0.00002 -0.00009 -0.00051 -0.00060 2.53684 R28 2.52838 0.00010 0.00003 0.00013 0.00015 2.52853 R29 2.88310 -0.00013 0.00042 0.00063 0.00105 2.88415 R30 2.06732 0.00004 -0.00025 -0.00086 -0.00111 2.06621 R31 2.06386 0.00001 -0.00037 -0.00236 -0.00273 2.06113 R32 2.90607 0.00017 0.00006 0.00100 0.00106 2.90712 R33 2.07125 -0.00004 0.00003 0.00033 0.00036 2.07162 R34 2.91792 0.00038 -0.00059 0.00051 -0.00008 2.91784 R35 2.07468 -0.00004 0.00003 -0.00082 -0.00078 2.07389 R36 2.87979 0.00029 -0.00038 -0.00073 -0.00111 2.87867 R37 2.07673 0.00010 -0.00020 -0.00005 -0.00025 2.07648 R38 2.06390 0.00003 -0.00003 0.00014 0.00011 2.06401 R39 2.06399 -0.00003 0.00008 0.00086 0.00095 2.06494 R40 2.66638 -0.00002 -0.00012 -0.00102 -0.00114 2.66524 R41 2.64148 0.00017 -0.00010 0.00050 0.00040 2.64188 R42 2.04713 -0.00021 0.00022 0.00040 0.00062 2.04776 R43 2.05677 -0.00029 0.00026 0.00035 0.00062 2.05739 A1 1.71792 0.00122 -0.00090 -0.00143 -0.00234 1.71558 A2 1.79398 -0.00022 -0.00109 0.00580 0.00469 1.79867 A3 1.97378 -0.00041 0.00180 0.00836 0.01015 1.98392 A4 1.82352 -0.00059 0.00184 0.00624 0.00808 1.83160 A5 2.03389 0.00000 -0.00106 -0.01388 -0.01493 2.01896 A6 2.07336 0.00015 -0.00065 -0.00292 -0.00361 2.06975 A7 1.86768 -0.00020 0.00120 -0.00334 -0.00213 1.86554 A8 1.78491 -0.00034 0.00076 0.00370 0.00447 1.78938 A9 1.95883 0.00012 -0.00180 -0.00314 -0.00493 1.95390 A10 1.78018 0.00052 -0.00093 -0.00080 -0.00173 1.77845 A11 1.99113 -0.00007 0.00049 0.00773 0.00822 1.99935 A12 2.05788 -0.00005 0.00048 -0.00445 -0.00397 2.05392 A13 2.18088 -0.00195 0.00199 0.01979 0.02178 2.20266 A14 2.11267 -0.00081 -0.00020 -0.02236 -0.02256 2.09011 A15 1.94554 0.00009 -0.00061 0.00655 0.00594 1.95147 A16 1.99041 -0.00028 0.00032 -0.00434 -0.00402 1.98639 A17 1.96134 -0.00012 0.00049 0.00283 0.00332 1.96466 A18 1.88802 0.00014 -0.00072 -0.00340 -0.00412 1.88390 A19 1.93235 0.00027 -0.00055 -0.00086 -0.00145 1.93090 A20 2.07298 0.00002 -0.00176 -0.01258 -0.02180 2.05118 A21 2.09306 -0.00003 -0.00162 -0.01274 -0.02180 2.07126 A22 2.09400 -0.00005 -0.00164 -0.01381 -0.02373 2.07026 A23 2.24963 0.00083 -0.00114 -0.00124 -0.00245 2.24719 A24 2.18931 -0.00075 0.00151 0.00191 0.00337 2.19268 A25 1.84129 -0.00009 -0.00003 0.00022 0.00017 1.84146 A26 1.80836 -0.00001 -0.00001 -0.00023 -0.00024 1.80812 A27 2.06256 -0.00000 0.00004 0.00031 0.00036 2.06292 A28 1.94838 0.00016 -0.00019 -0.00032 -0.00051 1.94787 A29 1.90535 0.00102 0.00194 0.02112 0.02306 1.92840 A30 1.91302 -0.00043 0.00089 0.00664 0.00757 1.92058 A31 1.85389 -0.00053 -0.00270 -0.02215 -0.02487 1.82902 A32 1.91853 -0.00004 -0.00095 -0.01289 -0.01389 1.90464 A33 1.93832 -0.00003 -0.00011 0.00665 0.00662 1.94494 A34 1.93348 0.00002 0.00094 0.00106 0.00202 1.93550 A35 1.92237 -0.00001 -0.00014 -0.00208 -0.00221 1.92015 A36 1.86090 -0.00000 -0.00036 -0.00049 -0.00088 1.86002 A37 1.89665 0.00001 0.00003 0.00110 0.00114 1.89779 A38 1.99469 0.00020 -0.00009 0.00086 0.00077 1.99546 A39 1.84547 -0.00017 0.00051 0.00096 0.00147 1.84694 A40 1.94275 -0.00004 0.00007 -0.00035 -0.00028 1.94247 A41 1.93843 0.00034 -0.00080 0.00011 -0.00069 1.93774 A42 1.84512 -0.00015 0.00023 0.00142 0.00164 1.84676 A43 1.87646 -0.00007 0.00081 0.00682 0.00764 1.88410 A44 1.98100 -0.00031 0.00124 -0.00087 0.00037 1.98137 A45 1.89263 0.00003 -0.00010 0.00023 0.00011 1.89274 A46 1.92756 0.00017 -0.00141 -0.00731 -0.00872 1.91883 A47 1.94694 0.00007 -0.00055 -0.00229 -0.00284 1.94410 A48 1.86560 -0.00001 -0.00017 0.00120 0.00104 1.86663 A49 1.93468 -0.00003 -0.00031 -0.00068 -0.00099 1.93369 A50 1.78205 -0.00012 -0.00009 0.00000 -0.00010 1.78195 A51 1.96136 -0.00001 0.00044 0.00037 0.00081 1.96217 A52 1.96632 0.00010 0.00067 0.00149 0.00216 1.96849 A53 1.78637 0.00002 -0.00063 -0.00144 -0.00210 1.78428 A54 1.96180 0.00004 -0.00002 0.00132 0.00130 1.96310 A55 1.92179 -0.00004 -0.00002 0.00095 0.00094 1.92272 A56 1.94957 -0.00007 0.00040 -0.00010 0.00031 1.94988 A57 1.92955 0.00007 -0.00009 -0.00094 -0.00102 1.92853 A58 1.91206 -0.00001 0.00030 0.00012 0.00042 1.91248 A59 2.07471 -0.00003 -0.00006 -0.00018 -0.00027 2.07444 A60 2.13216 0.00003 0.00006 0.00052 0.00054 2.13269 A61 2.07626 -0.00000 -0.00001 -0.00046 -0.00049 2.07577 A62 2.25105 0.00020 -0.00018 0.00048 0.00029 2.25134 A63 1.83085 0.00008 -0.00006 -0.00033 -0.00038 1.83047 A64 2.20125 -0.00028 0.00023 -0.00012 0.00011 2.20136 A65 2.30706 -0.00009 0.00007 -0.00057 -0.00051 2.30655 A66 1.94734 -0.00005 0.00002 0.00004 0.00006 1.94740 A67 2.02879 0.00014 -0.00009 0.00054 0.00045 2.02924 A68 1.99675 0.00007 0.00008 0.00032 0.00041 1.99715 A69 2.10116 0.00001 -0.00025 -0.00066 -0.00092 2.10024 A70 2.18527 -0.00008 0.00017 0.00035 0.00052 2.18578 A71 2.24912 -0.00002 0.00001 0.00001 0.00001 2.24913 A72 2.01301 0.00001 0.00001 -0.00003 -0.00003 2.01298 A73 2.02105 0.00001 -0.00002 0.00003 0.00000 2.02106 D1 -2.69044 0.00104 -0.00529 0.01798 0.01268 -2.67777 D2 -0.82245 0.00071 -0.00386 0.02543 0.02155 -0.80091 D3 1.43466 0.00048 -0.00433 0.03139 0.02710 1.46177 D4 -2.40307 0.00025 0.01276 0.03876 0.05151 -2.35156 D5 2.03659 0.00024 0.01378 0.03166 0.04544 2.08203 D6 -0.28880 0.00057 0.01384 0.04136 0.05521 -0.23359 D7 0.63143 0.00003 -0.01355 -0.05795 -0.07153 0.55990 D8 2.41775 0.00110 -0.01433 -0.05586 -0.07018 2.34757 D9 -1.56256 0.00066 -0.01459 -0.07193 -0.08651 -1.64907 D10 -1.63834 0.00007 0.00909 -0.00901 0.00009 -1.63825 D11 2.78090 -0.00031 0.00944 -0.00849 0.00095 2.78185 D12 0.55864 -0.00009 0.00938 -0.00371 0.00568 0.56432 D13 -0.76178 0.00009 -0.00305 -0.02420 -0.02725 -0.78904 D14 1.10551 -0.00015 -0.00219 -0.02152 -0.02371 1.08180 D15 -2.93927 0.00013 -0.00197 -0.02290 -0.02487 -2.96414 D16 -1.25202 0.00005 -0.00041 -0.06179 -0.06220 -1.31422 D17 3.10038 0.00020 -0.00164 -0.05911 -0.06075 3.03963 D18 0.90515 -0.00009 -0.00184 -0.06566 -0.06749 0.83766 D19 1.94632 -0.00052 -0.06488 -0.42089 -0.48558 1.46074 D20 -0.15596 -0.00083 -0.06545 -0.42220 -0.48774 -0.64370 D21 -2.24560 -0.00032 -0.06550 -0.41428 -0.47988 -2.72547 D22 -1.13140 -0.00001 -0.00480 -0.01383 -0.01864 -1.15003 D23 -3.06568 0.00011 -0.00435 -0.01339 -0.01773 -3.08341 D24 1.06850 0.00001 -0.00488 -0.01560 -0.02047 1.04803 D25 -2.32312 -0.00028 -0.00227 -0.01088 -0.01315 -2.33627 D26 -0.14981 -0.00003 -0.00271 -0.01142 -0.01412 -0.16393 D27 1.94600 -0.00007 -0.00282 -0.01152 -0.01434 1.93166 D28 1.91298 -0.00025 0.00258 0.00961 0.01218 1.92516 D29 -0.24299 0.00002 0.00138 0.00969 0.01107 -0.23192 D30 -2.30222 -0.00006 0.00250 0.01411 0.01660 -2.28561 D31 -0.11780 -0.00013 -0.01594 -0.09987 -0.11421 -0.23201 D32 3.03555 -0.00013 -0.01405 -0.08761 -0.10005 2.93549 D33 -3.02994 0.00015 0.01471 0.09292 0.10604 -2.92390 D34 0.12341 0.00015 0.01660 0.10519 0.12020 0.24361 D35 1.22504 0.00009 -0.00327 -0.00938 -0.01266 1.21238 D36 -0.86912 -0.00004 -0.00263 -0.00781 -0.01043 -0.87955 D37 -3.01203 0.00000 -0.00302 -0.00859 -0.01162 -3.02365 D38 -1.82188 0.00018 -0.00845 -0.02372 -0.03218 -1.85406 D39 2.36715 0.00005 -0.00781 -0.02215 -0.02995 2.33720 D40 0.22423 0.00009 -0.00820 -0.02294 -0.03114 0.19310 D41 0.07237 0.00010 -0.00345 -0.01368 -0.01709 0.05528 D42 -3.07789 0.00012 -0.00399 -0.00959 -0.01354 -3.09143 D43 3.13395 -0.00002 0.00102 -0.00147 -0.00045 3.13350 D44 -0.01631 0.00000 0.00048 0.00262 0.00310 -0.01321 D45 3.08468 -0.00007 0.00386 0.01138 0.01529 3.09997 D46 -0.06179 -0.00003 0.00393 0.01264 0.01660 -0.04519 D47 0.01951 -0.00005 -0.00023 -0.00011 -0.00034 0.01918 D48 -3.12695 -0.00001 -0.00016 0.00115 0.00097 -3.12598 D49 -3.13885 -0.00001 -0.00009 0.00282 0.00273 -3.13612 D50 0.00189 -0.00007 0.00045 0.00419 0.00463 0.00653 D51 -0.01327 0.00007 -0.00013 -0.00246 -0.00259 -0.01586 D52 3.13347 0.00003 -0.00020 -0.00379 -0.00397 3.12950 D53 -3.12480 -0.00001 0.00263 0.01563 0.01824 -3.10656 D54 0.00542 -0.00001 0.00080 0.00376 0.00456 0.00998 D55 -0.00075 -0.00001 -0.00064 0.00101 0.00037 -0.00038 D56 -3.14087 -0.00002 -0.00035 -0.00659 -0.00694 3.13537 D57 3.13498 -0.00000 0.00018 0.00829 0.00847 -3.13974 D58 0.00375 -0.00003 0.00084 0.00339 0.00422 0.00798 D59 -0.00377 0.00002 -0.00016 -0.00448 -0.00464 -0.00840 D60 3.13635 0.00003 -0.00046 0.00316 0.00270 3.13905 D61 1.13445 -0.00002 0.00246 0.00212 0.00464 1.13908 D62 -3.07267 -0.00018 0.00303 0.00344 0.00651 -3.06616 D63 -0.92377 -0.00015 0.00200 -0.00639 -0.00436 -0.92812 D64 -3.04984 0.00006 0.00418 0.01551 0.01967 -3.03017 D65 -0.97378 -0.00010 0.00475 0.01682 0.02155 -0.95223 D66 1.17513 -0.00007 0.00371 0.00699 0.01068 1.18581 D67 -0.90393 0.00004 0.00464 0.01245 0.01707 -0.88686 D68 1.17214 -0.00012 0.00521 0.01377 0.01895 1.19108 D69 -2.96214 -0.00009 0.00418 0.00393 0.00808 -2.95406 D70 0.48061 0.00004 0.00285 0.00840 0.01125 0.49186 D71 2.57467 -0.00001 0.00294 0.00806 0.01100 2.58567 D72 -1.57150 -0.00002 0.00330 0.00982 0.01312 -1.55838 D73 2.60882 0.00016 0.00235 0.00596 0.00831 2.61713 D74 -1.58030 0.00010 0.00244 0.00562 0.00806 -1.57225 D75 0.55671 0.00009 0.00279 0.00738 0.01018 0.56689 D76 -1.58521 0.00005 0.00299 0.00756 0.01056 -1.57465 D77 0.50885 -0.00001 0.00308 0.00723 0.01031 0.51916 D78 2.64586 -0.00002 0.00344 0.00899 0.01243 2.65829 D79 -1.45363 -0.00003 0.00112 -0.00408 -0.00296 -1.45659 D80 0.53326 -0.00007 0.00066 -0.00363 -0.00298 0.53028 D81 2.64441 -0.00004 0.00162 -0.00167 -0.00005 2.64435 D82 2.70071 -0.00016 0.00121 -0.00467 -0.00346 2.69725 D83 -1.59558 -0.00021 0.00075 -0.00422 -0.00348 -1.59906 D84 0.51557 -0.00017 0.00171 -0.00226 -0.00055 0.51501 D85 0.57111 -0.00010 0.00150 0.00110 0.00259 0.57370 D86 2.55800 -0.00015 0.00104 0.00155 0.00258 2.56057 D87 -1.61404 -0.00011 0.00200 0.00351 0.00550 -1.60854 D88 1.44480 0.00004 -0.00277 -0.00443 -0.00720 1.43760 D89 -0.65777 0.00001 -0.00257 -0.00509 -0.00766 -0.66543 D90 -2.79182 0.00003 -0.00317 -0.00451 -0.00769 -2.79951 D91 -0.60145 0.00002 -0.00205 -0.00235 -0.00440 -0.60585 D92 -2.70402 -0.00000 -0.00185 -0.00301 -0.00485 -2.70887 D93 1.44511 0.00001 -0.00245 -0.00244 -0.00488 1.44023 D94 -2.70916 0.00006 -0.00285 -0.00354 -0.00639 -2.71554 D95 1.47146 0.00003 -0.00265 -0.00419 -0.00684 1.46462 D96 -0.66259 0.00004 -0.00325 -0.00362 -0.00687 -0.66947 D97 -0.01788 -0.00005 -0.00155 -0.01534 -0.01689 -0.03477 D98 3.12460 0.00001 -0.00211 -0.01676 -0.01887 3.10573 D99 3.13548 -0.00006 0.00035 -0.00306 -0.00272 3.13276 D100 -0.00523 0.00000 -0.00021 -0.00448 -0.00470 -0.00993 D101 0.00948 0.00004 -0.00059 -0.00432 -0.00491 0.00457 D102 -3.13281 -0.00000 -0.00014 -0.00319 -0.00334 -3.13615 D103 -3.14045 0.00006 -0.00112 -0.00038 -0.00149 3.14124 D104 0.00044 0.00002 -0.00067 0.00075 0.00008 0.00052 Item Value Threshold Converged? Maximum Force 0.001951 0.002500 YES RMS Force 0.000332 0.001667 YES Maximum Displacement 2.056437 0.010000 NO RMS Displacement 0.326932 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.927756 0.000000 3 O 1.665571 1.617275 0.000000 4 O 1.593379 3.999514 2.465519 0.000000 5 O 1.594473 3.190659 2.552718 2.528124 0.000000 6 O 3.713529 1.592460 2.578339 4.940127 4.286068 7 O 4.111806 1.605982 2.514198 4.747615 4.421788 8 O 5.446299 7.491005 6.046846 4.856310 6.889966 9 O 4.056834 5.759664 4.215421 2.935764 5.393168 10 O 1.476997 3.671139 2.632668 2.599982 2.641527 11 O 3.245384 1.483631 2.571103 4.453846 2.758066 12 N 9.091070 10.324491 9.095662 7.565597 9.525937 13 N 6.088238 7.707031 6.210575 4.667330 7.169662 14 N 7.820350 8.989307 7.664234 6.377595 8.724445 15 N 7.519465 9.213890 7.877198 5.963200 7.821240 16 N 5.711158 7.792636 6.275440 4.124004 6.333031 17 C 2.637173 5.289888 3.710936 1.454477 3.647500 18 C 5.399315 7.178944 5.638851 4.164775 6.676300 19 C 3.353890 5.589481 4.007019 2.449272 4.726438 20 C 4.701294 7.060601 5.503917 3.839085 6.002331 21 C 5.641386 7.880393 6.282913 4.447073 6.849039 22 C 7.893534 9.347579 8.026754 6.336564 8.382404 23 C 6.180800 7.936218 6.446108 4.623598 6.996654 24 C 7.279101 8.721234 7.339022 5.740943 8.013420 25 C 7.137383 8.379402 7.000055 5.774037 8.221870 26 C 6.486388 8.468732 7.046448 4.921811 6.831724 27 H 2.169994 2.626251 2.534343 3.294506 0.994238 28 H 4.305787 2.174976 2.830845 4.727594 4.402376 29 H 3.906062 2.176324 2.697225 4.949083 4.782189 30 H 5.150728 7.146225 5.795658 4.845236 6.605813 31 H 9.520193 10.730045 9.557994 8.015390 9.800003 32 H 9.441585 10.471819 9.290687 7.953031 9.968919 33 H 2.749485 5.630160 4.155336 2.097855 3.595011 34 H 3.473266 6.016339 4.449425 2.028635 4.208666 35 H 6.057997 7.573772 6.116361 4.983275 7.441255 36 H 2.996207 4.988970 3.513254 2.629953 4.528765 37 H 4.826551 7.442212 5.907640 4.064763 5.962144 38 H 6.655200 8.853767 7.274974 5.520905 7.896842 39 H 5.720456 8.123076 6.506188 4.382657 6.727039 40 H 7.519751 8.566967 7.250375 6.290634 8.727589 41 H 6.482704 8.623770 7.234126 4.999252 6.623812 6 7 8 9 10 6 O 0.000000 7 O 2.483872 0.000000 8 O 7.468108 8.131065 0.000000 9 O 6.249759 6.012785 3.045365 0.000000 10 O 3.864886 5.011729 4.852469 4.357946 0.000000 11 O 2.588571 2.644629 8.420098 6.744319 4.044655 12 N 11.458840 9.914881 8.902527 6.582191 10.079313 13 N 8.379215 7.670915 4.376068 2.357642 6.582320 14 N 9.791271 8.594784 6.552038 4.394963 8.542137 15 N 10.403790 9.140198 7.737403 5.550357 8.469392 16 N 8.776410 7.992420 5.383801 3.434124 6.411843 17 C 6.002395 6.064044 3.772285 2.439359 2.971411 18 C 7.641959 7.354238 2.951307 1.427036 5.609805 19 C 5.991522 6.217807 2.455140 1.432571 3.318026 20 C 7.327955 7.731119 1.427044 2.375244 4.365976 21 C 8.308738 8.317589 2.371609 2.378089 5.610369 22 C 10.452691 9.095386 7.673377 5.385431 8.823099 23 C 8.826920 7.923425 5.294696 3.136124 6.866146 24 C 9.671180 8.478622 6.511571 4.254435 8.081237 25 C 9.021039 8.095263 5.359841 3.384090 7.691436 26 C 9.604369 8.601790 6.700334 4.689831 7.337177 27 H 3.779451 3.896735 7.610143 6.042142 3.139039 28 H 3.370005 0.974657 8.489950 6.120622 5.418576 29 H 0.973800 2.704645 6.920339 5.786926 3.943482 30 H 6.979343 7.919914 0.970509 3.508567 4.331354 31 H 11.951635 10.319892 9.703939 7.337651 10.579588 32 H 11.543735 9.934928 9.086623 6.729421 10.420104 33 H 6.235777 6.630030 3.904160 3.369492 2.690829 34 H 6.884489 6.639037 4.264202 2.655378 4.007887 35 H 7.858403 7.652776 2.928214 2.059893 6.144533 36 H 5.155532 5.720679 2.544571 2.055671 2.660809 37 H 7.734890 8.280995 2.087379 3.306336 4.361514 38 H 9.180891 9.269355 2.491205 3.289082 6.501204 39 H 8.724339 8.586335 3.306828 2.877503 5.843217 40 H 9.041296 8.221476 5.306142 3.644747 7.956642 41 H 9.810125 8.900429 7.100415 5.285093 7.324388 11 12 13 14 15 11 O 0.000000 12 N 10.915401 0.000000 13 N 8.631805 4.629215 0.000000 14 N 9.916161 3.065383 2.264560 0.000000 15 N 9.623557 2.326051 4.045353 3.716246 0.000000 16 N 8.326611 4.174224 2.464173 3.593862 2.416102 17 C 5.789350 7.402474 4.064246 6.062964 5.683055 18 C 8.157544 6.053421 1.450773 3.646183 5.205712 19 C 6.406259 7.576990 3.476396 5.649714 6.188624 20 C 7.845236 7.933084 3.662892 5.924158 6.539107 21 C 8.704632 6.707630 2.512068 4.684587 5.498902 22 C 9.935196 1.355884 3.528176 2.555910 1.345700 23 C 8.669873 3.651578 1.387690 2.302072 2.681212 24 C 9.477231 2.421847 2.208259 1.385701 2.374129 25 C 9.401509 4.277032 1.385406 1.307785 4.431245 26 C 8.849787 3.541769 3.567792 4.027350 1.340323 27 H 1.855250 10.112864 7.858272 9.310396 8.523896 28 H 2.842241 9.370641 7.563296 8.315728 8.629912 29 H 3.428217 11.213257 7.917546 9.331962 10.269515 30 H 8.040850 9.681720 5.171945 7.366281 8.429931 31 H 11.208089 1.010099 5.505081 4.056476 2.499601 32 H 11.164389 1.009689 4.722107 2.781215 3.226758 33 H 5.955779 8.297549 4.994915 7.053317 6.434548 34 H 6.449645 6.502109 3.604903 5.461650 4.663254 35 H 8.681907 6.598463 2.042977 3.850476 6.057830 36 H 5.892184 8.501010 4.344395 6.449038 7.185296 37 H 8.054848 8.446452 4.484182 6.719555 6.827820 38 H 9.723253 7.127063 3.048166 4.993803 6.102505 39 H 8.803400 6.170501 2.612671 4.622399 4.714246 40 H 9.707354 5.190789 2.147099 2.125982 5.511049 41 H 8.833403 4.381594 4.490606 5.115314 2.056852 16 17 18 19 20 16 N 0.000000 17 C 3.488634 0.000000 18 C 3.142342 3.361349 0.000000 19 C 3.863418 1.526228 2.351471 0.000000 20 C 4.135892 2.568013 2.383304 1.544056 0.000000 21 C 3.228046 3.226141 1.538384 2.385499 1.523329 22 C 2.819477 6.083015 4.890818 6.291319 6.639620 23 C 1.342437 4.087224 2.559475 4.012562 4.287746 24 C 2.443295 5.394552 3.634155 5.305362 5.616346 25 C 3.525762 5.349642 2.523075 4.674982 4.882620 26 C 1.338043 4.487950 4.444508 5.101643 5.417751 27 H 7.145977 4.526750 7.384279 5.476366 6.816958 28 H 7.704463 6.106091 7.418710 6.412653 7.951629 29 H 8.572346 5.882193 7.128767 5.631024 6.916471 30 H 6.040791 3.875482 3.731187 2.659884 1.957423 31 H 4.709330 7.924837 6.898210 8.255817 8.658736 32 H 4.765790 7.838552 6.170269 7.855836 8.236697 33 H 4.245310 1.093390 4.180374 2.149072 2.762128 34 H 2.499854 1.090701 3.244653 2.176184 2.902919 35 H 4.158317 4.260156 1.096252 3.012394 2.894055 36 H 4.913083 2.143302 3.141814 1.097457 2.178157 37 H 4.436704 2.670791 3.351928 2.210414 1.098825 38 H 4.007306 4.275797 2.200994 3.340373 2.178290 39 H 2.450951 3.121635 2.172458 2.809914 2.163395 40 H 4.514054 5.881379 2.788958 4.967772 5.116203 41 H 2.060007 4.564652 5.171996 5.437132 5.734651 21 22 23 24 25 21 C 0.000000 22 C 5.462602 0.000000 23 C 3.150202 2.385134 0.000000 24 C 4.399388 1.410383 1.398025 0.000000 25 C 3.712706 3.512146 2.207507 2.117206 0.000000 26 C 4.519626 2.304744 2.217037 2.661880 4.355038 27 H 7.677224 9.030096 7.725921 8.665189 8.822825 28 H 8.409045 8.614831 7.665248 8.124491 7.956505 29 H 7.865438 10.213748 8.499498 9.328827 8.490299 30 H 3.220464 8.430022 6.046563 7.295804 6.172339 31 H 7.483551 2.030897 4.413195 3.308475 5.248106 32 H 6.991140 2.042474 3.994584 2.621941 4.079788 33 H 3.706371 6.959646 4.992264 6.336773 6.322252 34 H 3.058931 5.166649 3.313112 4.615792 4.921800 35 H 2.189369 5.560102 3.377294 4.202304 2.566365 36 H 3.295277 7.247598 4.997067 6.225915 5.408965 37 H 2.196474 7.118728 4.869297 6.244243 5.775256 38 H 1.092226 5.966768 3.790069 4.874459 4.000103 39 H 1.092719 4.880648 2.730419 4.034527 3.906940 40 H 4.059058 4.547336 3.235863 3.175438 1.083627 41 H 5.021557 3.266881 3.206832 3.750253 5.392039 26 27 28 29 30 26 C 0.000000 27 H 7.615037 0.000000 28 H 8.179812 3.897315 0.000000 29 H 9.488060 4.430431 3.639262 0.000000 30 H 7.338927 7.279140 8.362128 6.452897 0.000000 31 H 3.830873 10.367720 9.704479 11.774872 10.455898 32 H 4.339741 10.506201 9.411575 11.238276 9.879545 33 H 5.162807 4.530156 6.733008 6.194982 3.829054 34 H 3.428143 5.111065 6.538634 6.780197 4.566015 35 H 5.422494 8.083439 7.802122 7.230615 3.727400 36 H 6.124200 5.160492 6.069107 4.744663 2.382506 37 H 5.604424 6.841382 8.488461 7.425872 2.332010 38 H 5.224439 8.723947 9.396164 8.676966 3.431617 39 H 3.649375 7.612315 8.571843 8.381213 4.061212 40 H 5.418969 9.278563 8.179875 8.414533 6.101557 41 H 1.088722 7.441965 8.460676 9.786725 7.659641 31 32 33 34 35 31 H 0.000000 32 H 1.736876 0.000000 33 H 8.778441 8.792550 0.000000 34 H 6.982400 7.019149 1.798844 0.000000 35 H 7.510152 6.566369 5.030800 4.285774 0.000000 36 H 9.185270 8.721077 2.514745 3.058401 3.531948 37 H 9.098438 8.854831 2.445738 2.973430 3.946836 38 H 7.946339 7.357526 4.649759 4.117190 2.411129 39 H 6.859352 6.593899 3.563790 2.620262 3.049855 40 H 6.178857 4.851931 6.834101 5.618943 2.381267 41 H 4.480021 5.257793 5.053190 3.484225 6.209270 36 37 38 39 40 36 H 0.000000 37 H 2.763881 0.000000 38 H 4.114702 2.715707 0.000000 39 H 3.856045 2.425634 1.785165 0.000000 40 H 5.543663 6.102515 4.188128 4.499850 0.000000 41 H 6.438327 5.723212 5.753914 4.050708 6.440016 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.741388 0.225116 -1.026401 2 15 0 -4.489899 -1.308134 0.752252 3 8 0 -3.087656 -0.591865 0.383126 4 8 0 -1.163240 0.005612 -1.037587 5 8 0 -3.300398 -0.751920 -2.155671 6 8 0 -5.347502 -0.249104 1.576208 7 8 0 -4.058842 -2.348071 1.897633 8 8 0 0.557124 4.226288 0.638716 9 8 0 0.695232 1.195196 0.898823 10 8 0 -3.191893 1.631725 -1.022479 11 8 0 -5.169363 -1.849856 -0.450257 12 7 0 5.666626 -3.043956 0.098776 13 7 0 2.971668 0.599240 1.044268 14 7 0 4.415376 -0.913604 1.913314 15 7 0 4.381206 -2.115504 -1.603042 16 7 0 2.948220 -0.195912 -1.287970 17 6 0 -0.281124 1.123043 -1.335454 18 6 0 2.023253 1.697079 1.043410 19 6 0 -0.026823 1.952399 -0.079718 20 6 0 0.817297 3.219176 -0.338265 21 6 0 2.233365 2.715315 -0.090465 22 6 0 4.761140 -2.122169 -0.312106 23 6 0 3.336882 -0.234003 -0.003592 24 6 0 4.227833 -1.151485 0.561128 25 6 0 3.647580 0.117466 2.153496 26 6 0 3.516648 -1.172998 -2.003898 27 1 0 -4.096213 -1.259829 -1.843874 28 1 0 -3.592086 -3.125591 1.540480 29 1 0 -4.841405 0.214388 2.267098 30 1 0 -0.361083 4.520331 0.527715 31 1 0 5.865121 -3.813492 -0.524693 32 1 0 5.808557 -3.175451 1.089754 33 1 0 -0.730232 1.761126 -2.101386 34 1 0 0.637298 0.662859 -1.702002 35 1 0 2.115004 2.172088 2.027136 36 1 0 -0.995456 2.230343 0.354919 37 1 0 0.678207 3.615527 -1.353635 38 1 0 2.906606 3.526270 0.195989 39 1 0 2.622121 2.213644 -0.979977 40 1 0 3.521320 0.591335 3.119805 41 1 0 3.245879 -1.207111 -3.057859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2702754 0.0906127 0.0808438 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2898.4511902510 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74478797 A.U. after 15 cycles Convg = 0.8680D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005852699 RMS 0.000780735 Step number 35 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.99D-01 RLast= 9.00D-01 DXMaxT set to 9.16D-01 Eigenvalues --- 0.00105 0.00224 0.00335 0.00388 0.00487 Eigenvalues --- 0.00718 0.01305 0.01457 0.01718 0.02104 Eigenvalues --- 0.02196 0.02224 0.02340 0.02369 0.02394 Eigenvalues --- 0.02537 0.02891 0.03062 0.03305 0.03485 Eigenvalues --- 0.04162 0.04266 0.04792 0.04896 0.05040 Eigenvalues --- 0.05296 0.05377 0.05439 0.05493 0.05555 Eigenvalues --- 0.05644 0.05973 0.06277 0.06608 0.06983 Eigenvalues --- 0.07491 0.07640 0.08044 0.09343 0.11653 Eigenvalues --- 0.12157 0.13580 0.14431 0.14616 0.14949 Eigenvalues --- 0.15304 0.15838 0.15919 0.15977 0.16000 Eigenvalues --- 0.16003 0.16092 0.16234 0.16350 0.16376 Eigenvalues --- 0.16894 0.17350 0.17492 0.19983 0.20435 Eigenvalues --- 0.21297 0.22356 0.22493 0.22981 0.23695 Eigenvalues --- 0.23932 0.24524 0.24887 0.25009 0.25083 Eigenvalues --- 0.25109 0.25766 0.27389 0.27558 0.28172 Eigenvalues --- 0.29658 0.32670 0.33916 0.34125 0.34267 Eigenvalues --- 0.34335 0.34355 0.34556 0.34629 0.38592 Eigenvalues --- 0.39111 0.39751 0.41525 0.42768 0.43418 Eigenvalues --- 0.44039 0.44454 0.47037 0.50250 0.50805 Eigenvalues --- 0.51106 0.51458 0.52098 0.53313 0.53522 Eigenvalues --- 0.56155 0.56536 0.60158 0.61100 0.61812 Eigenvalues --- 0.64963 0.71215 0.76605 0.77321 0.84896 Eigenvalues --- 0.88949 0.91883 0.93991 0.98213 0.99801 Eigenvalues --- 1.00593 1.143351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.178 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03182660 RMS(Int)= 0.00041057 Iteration 2 RMS(Cart)= 0.00070293 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14747 0.00016 0.00000 0.00105 0.00105 3.14852 R2 3.01105 0.00048 0.00000 0.00025 0.00025 3.01130 R3 3.01312 -0.00158 0.00000 -0.00264 -0.00264 3.01048 R4 2.79112 -0.00005 0.00000 0.00034 0.00034 2.79146 R5 3.05621 0.00014 0.00000 0.00094 0.00094 3.05715 R6 3.00931 0.00039 0.00000 0.00003 0.00003 3.00935 R7 3.03487 -0.00120 0.00000 -0.00178 -0.00178 3.03308 R8 2.80366 -0.00094 0.00000 -0.00032 -0.00032 2.80334 R9 2.74856 -0.00012 0.00000 0.00078 0.00078 2.74934 R10 1.87884 -0.00217 0.00000 -0.00134 -0.00134 1.87749 R11 1.84022 -0.00145 0.00000 -0.00026 -0.00026 1.83995 R12 1.84183 -0.00206 0.00000 -0.00071 -0.00071 1.84113 R13 2.69672 -0.00117 0.00000 -0.00040 -0.00040 2.69632 R14 1.83400 -0.00001 0.00000 -0.00005 -0.00005 1.83394 R15 2.69671 -0.00108 0.00000 -0.00135 -0.00135 2.69536 R16 2.70717 0.00097 0.00000 0.00131 0.00131 2.70848 R17 2.56225 0.00096 0.00000 0.00132 0.00132 2.56357 R18 1.90881 -0.00030 0.00000 0.00036 0.00036 1.90917 R19 1.90804 -0.00027 0.00000 0.00039 0.00039 1.90843 R20 2.74156 0.00186 0.00000 0.00118 0.00118 2.74274 R21 2.62235 -0.00063 0.00000 -0.00013 -0.00013 2.62223 R22 2.61804 -0.00033 0.00000 0.00005 0.00006 2.61809 R23 2.61859 -0.00085 0.00000 -0.00024 -0.00024 2.61835 R24 2.47136 0.00033 0.00000 -0.00013 -0.00013 2.47122 R25 2.54301 -0.00018 0.00000 -0.00023 -0.00023 2.54277 R26 2.53284 -0.00001 0.00000 0.00002 0.00002 2.53287 R27 2.53684 0.00009 0.00000 0.00005 0.00005 2.53688 R28 2.52853 -0.00001 0.00000 -0.00005 -0.00005 2.52848 R29 2.88415 0.00068 0.00000 0.00143 0.00143 2.88559 R30 2.06621 0.00051 0.00000 0.00101 0.00101 2.06722 R31 2.06113 0.00040 0.00000 0.00122 0.00122 2.06235 R32 2.90712 -0.00022 0.00000 -0.00134 -0.00134 2.90578 R33 2.07162 -0.00008 0.00000 -0.00004 -0.00004 2.07157 R34 2.91784 0.00010 0.00000 -0.00124 -0.00124 2.91661 R35 2.07389 -0.00097 0.00000 -0.00184 -0.00184 2.07205 R36 2.87867 0.00069 0.00000 0.00113 0.00113 2.87980 R37 2.07648 0.00012 0.00000 0.00014 0.00014 2.07662 R38 2.06401 0.00000 0.00000 -0.00014 -0.00014 2.06387 R39 2.06494 -0.00038 0.00000 -0.00073 -0.00073 2.06421 R40 2.66524 -0.00005 0.00000 -0.00022 -0.00022 2.66502 R41 2.64188 0.00041 0.00000 0.00028 0.00028 2.64217 R42 2.04776 -0.00042 0.00000 -0.00000 -0.00000 2.04775 R43 2.05739 -0.00049 0.00000 0.00004 0.00004 2.05743 A1 1.71558 0.00295 0.00000 0.00531 0.00530 1.72088 A2 1.79867 -0.00242 0.00000 -0.00659 -0.00660 1.79208 A3 1.98392 -0.00053 0.00000 -0.00250 -0.00253 1.98139 A4 1.83160 -0.00116 0.00000 -0.00405 -0.00404 1.82755 A5 2.01896 0.00147 0.00000 0.00734 0.00734 2.02630 A6 2.06975 -0.00017 0.00000 0.00006 0.00005 2.06980 A7 1.86554 -0.00021 0.00000 -0.00090 -0.00090 1.86465 A8 1.78938 -0.00051 0.00000 -0.00035 -0.00035 1.78903 A9 1.95390 -0.00014 0.00000 0.00230 0.00230 1.95620 A10 1.77845 0.00095 0.00000 -0.00017 -0.00017 1.77828 A11 1.99935 -0.00050 0.00000 -0.00372 -0.00372 1.99563 A12 2.05392 0.00042 0.00000 0.00271 0.00271 2.05663 A13 2.20266 -0.00585 0.00000 -0.00651 -0.00651 2.19615 A14 2.09011 0.00215 0.00000 0.00818 0.00818 2.09830 A15 1.95147 -0.00053 0.00000 -0.00432 -0.00432 1.94715 A16 1.98639 0.00003 0.00000 0.00044 0.00044 1.98683 A17 1.96466 -0.00061 0.00000 -0.00213 -0.00213 1.96253 A18 1.88390 0.00039 0.00000 0.00086 0.00086 1.88476 A19 1.93090 0.00055 0.00000 0.00129 0.00129 1.93219 A20 2.05118 0.00014 0.00000 0.00302 0.00295 2.05413 A21 2.07126 0.00007 0.00000 0.00308 0.00301 2.07427 A22 2.07026 -0.00009 0.00000 0.00281 0.00273 2.07300 A23 2.24719 0.00121 0.00000 0.00070 0.00068 2.24787 A24 2.19268 -0.00101 0.00000 -0.00086 -0.00087 2.19181 A25 1.84146 -0.00021 0.00000 -0.00037 -0.00037 1.84109 A26 1.80812 -0.00004 0.00000 -0.00008 -0.00009 1.80803 A27 2.06292 -0.00000 0.00000 -0.00004 -0.00004 2.06289 A28 1.94787 0.00034 0.00000 0.00015 0.00015 1.94802 A29 1.92840 0.00241 0.00000 0.00373 0.00372 1.93213 A30 1.92058 -0.00187 0.00000 -0.00616 -0.00619 1.91439 A31 1.82902 -0.00053 0.00000 0.00223 0.00223 1.83126 A32 1.90464 0.00156 0.00000 0.00966 0.00967 1.91431 A33 1.94494 -0.00133 0.00000 -0.00561 -0.00560 1.93934 A34 1.93550 -0.00034 0.00000 -0.00439 -0.00438 1.93112 A35 1.92015 0.00007 0.00000 0.00072 0.00072 1.92088 A36 1.86002 -0.00004 0.00000 0.00006 0.00006 1.86008 A37 1.89779 0.00000 0.00000 -0.00040 -0.00039 1.89740 A38 1.99546 0.00027 0.00000 0.00016 0.00017 1.99563 A39 1.84694 -0.00021 0.00000 -0.00073 -0.00073 1.84621 A40 1.94247 -0.00011 0.00000 0.00017 0.00017 1.94264 A41 1.93774 0.00032 0.00000 0.00038 0.00038 1.93813 A42 1.84676 -0.00052 0.00000 -0.00061 -0.00061 1.84615 A43 1.88410 0.00006 0.00000 -0.00105 -0.00105 1.88306 A44 1.98137 -0.00001 0.00000 -0.00084 -0.00084 1.98053 A45 1.89274 -0.00020 0.00000 -0.00051 -0.00051 1.89223 A46 1.91883 0.00037 0.00000 0.00264 0.00264 1.92147 A47 1.94410 0.00013 0.00000 0.00042 0.00042 1.94452 A48 1.86663 -0.00010 0.00000 0.00008 0.00008 1.86672 A49 1.93369 -0.00001 0.00000 0.00022 0.00022 1.93391 A50 1.78195 -0.00009 0.00000 0.00078 0.00078 1.78274 A51 1.96217 -0.00004 0.00000 -0.00022 -0.00022 1.96195 A52 1.96849 0.00011 0.00000 -0.00125 -0.00125 1.96724 A53 1.78428 0.00016 0.00000 0.00132 0.00132 1.78560 A54 1.96310 -0.00010 0.00000 -0.00152 -0.00152 1.96159 A55 1.92272 -0.00020 0.00000 -0.00106 -0.00106 1.92166 A56 1.94988 0.00003 0.00000 0.00036 0.00036 1.95025 A57 1.92853 0.00010 0.00000 0.00105 0.00106 1.92959 A58 1.91248 0.00001 0.00000 -0.00008 -0.00008 1.91240 A59 2.07444 -0.00015 0.00000 -0.00021 -0.00021 2.07423 A60 2.13269 0.00007 0.00000 0.00009 0.00008 2.13278 A61 2.07577 0.00008 0.00000 0.00019 0.00019 2.07596 A62 2.25134 0.00026 0.00000 0.00003 0.00002 2.25137 A63 1.83047 0.00025 0.00000 0.00018 0.00018 1.83065 A64 2.20136 -0.00051 0.00000 -0.00022 -0.00023 2.20114 A65 2.30655 -0.00002 0.00000 0.00010 0.00010 2.30665 A66 1.94740 -0.00015 0.00000 -0.00009 -0.00010 1.94730 A67 2.02924 0.00017 0.00000 -0.00001 -0.00001 2.02923 A68 1.99715 0.00015 0.00000 0.00036 0.00036 1.99752 A69 2.10024 0.00004 0.00000 -0.00022 -0.00022 2.10002 A70 2.18578 -0.00019 0.00000 -0.00014 -0.00014 2.18564 A71 2.24913 -0.00008 0.00000 -0.00005 -0.00006 2.24908 A72 2.01298 0.00005 0.00000 0.00010 0.00009 2.01308 A73 2.02106 0.00003 0.00000 -0.00002 -0.00003 2.02103 D1 -2.67777 0.00280 0.00000 -0.00466 -0.00466 -2.68243 D2 -0.80091 0.00188 0.00000 -0.00888 -0.00889 -0.80980 D3 1.46177 -0.00052 0.00000 -0.01548 -0.01547 1.44630 D4 -2.35156 -0.00091 0.00000 0.00572 0.00570 -2.34587 D5 2.08203 0.00098 0.00000 0.01193 0.01193 2.09396 D6 -0.23359 0.00106 0.00000 0.00957 0.00959 -0.22399 D7 0.55990 -0.00084 0.00000 0.01556 0.01556 0.57546 D8 2.34757 0.00121 0.00000 0.01794 0.01794 2.36552 D9 -1.64907 0.00204 0.00000 0.02446 0.02446 -1.62461 D10 -1.63825 0.00059 0.00000 -0.00432 -0.00432 -1.64257 D11 2.78185 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-0.00039 -0.23231 D30 -2.28561 -0.00021 0.00000 -0.00263 -0.00263 -2.28825 D31 -0.23201 0.00020 0.00000 0.01180 0.01181 -0.22020 D32 2.93549 0.00010 0.00000 0.00895 0.00896 2.94445 D33 -2.92390 -0.00007 0.00000 -0.00976 -0.00977 -2.93367 D34 0.24361 -0.00017 0.00000 -0.01261 -0.01262 0.23099 D35 1.21238 0.00014 0.00000 -0.00352 -0.00352 1.20886 D36 -0.87955 -0.00005 0.00000 -0.00424 -0.00424 -0.88378 D37 -3.02365 0.00006 0.00000 -0.00403 -0.00403 -3.02768 D38 -1.85406 0.00030 0.00000 0.00707 0.00707 -1.84698 D39 2.33720 0.00011 0.00000 0.00636 0.00636 2.34356 D40 0.19310 0.00023 0.00000 0.00657 0.00657 0.19967 D41 0.05528 0.00020 0.00000 0.00881 0.00882 0.06409 D42 -3.09143 0.00014 0.00000 0.00521 0.00522 -3.08621 D43 3.13350 0.00002 0.00000 -0.00015 -0.00015 3.13334 D44 -0.01321 -0.00004 0.00000 -0.00375 -0.00375 -0.01696 D45 3.09997 -0.00024 0.00000 -0.00813 -0.00812 3.09185 D46 -0.04519 -0.00011 0.00000 -0.00853 -0.00853 -0.05372 D47 0.01918 -0.00017 0.00000 0.00040 0.00040 0.01958 D48 -3.12598 -0.00004 0.00000 -0.00001 -0.00001 -3.12599 D49 -3.13612 -0.00007 0.00000 -0.00030 -0.00030 -3.13642 D50 0.00653 -0.00032 0.00000 -0.00564 -0.00564 0.00089 D51 -0.01586 0.00030 0.00000 0.00315 0.00315 -0.01270 D52 3.12950 0.00015 0.00000 0.00359 0.00359 3.13309 D53 -3.10656 -0.00003 0.00000 -0.00188 -0.00188 -3.10843 D54 0.00998 0.00006 0.00000 0.00088 0.00088 0.01086 D55 -0.00038 -0.00023 0.00000 -0.00405 -0.00405 -0.00443 D56 3.13537 0.00025 0.00000 0.00472 0.00472 3.14009 D57 -3.13974 -0.00016 0.00000 -0.00490 -0.00490 3.13855 D58 0.00798 -0.00009 0.00000 -0.00059 -0.00060 0.00738 D59 -0.00840 0.00023 0.00000 0.00378 0.00378 -0.00462 D60 3.13905 -0.00025 0.00000 -0.00502 -0.00502 3.13403 D61 1.13908 0.00001 0.00000 -0.01365 -0.01367 1.12542 D62 -3.06616 -0.00044 0.00000 -0.01473 -0.01475 -3.08091 D63 -0.92812 -0.00013 0.00000 -0.01228 -0.01230 -0.94042 D64 -3.03017 0.00022 0.00000 -0.01270 -0.01269 -3.04286 D65 -0.95223 -0.00023 0.00000 -0.01378 -0.01377 -0.96600 D66 1.18581 0.00009 0.00000 -0.01133 -0.01132 1.17449 D67 -0.88686 -0.00002 0.00000 -0.01531 -0.01531 -0.90217 D68 1.19108 -0.00047 0.00000 -0.01639 -0.01639 1.17469 D69 -2.95406 -0.00016 0.00000 -0.01394 -0.01394 -2.96800 D70 0.49186 -0.00008 0.00000 -0.00431 -0.00431 0.48755 D71 2.58567 0.00001 0.00000 -0.00382 -0.00382 2.58185 D72 -1.55838 -0.00019 0.00000 -0.00576 -0.00575 -1.56413 D73 2.61713 0.00015 0.00000 -0.00325 -0.00325 2.61388 D74 -1.57225 0.00024 0.00000 -0.00276 -0.00276 -1.57501 D75 0.56689 0.00004 0.00000 -0.00470 -0.00470 0.56219 D76 -1.57465 -0.00000 0.00000 -0.00396 -0.00396 -1.57861 D77 0.51916 0.00008 0.00000 -0.00347 -0.00347 0.51569 D78 2.65829 -0.00012 0.00000 -0.00541 -0.00541 2.65289 D79 -1.45659 -0.00011 0.00000 -0.00334 -0.00334 -1.45993 D80 0.53028 -0.00022 0.00000 -0.00266 -0.00266 0.52762 D81 2.64435 -0.00017 0.00000 -0.00378 -0.00378 2.64057 D82 2.69725 -0.00014 0.00000 -0.00289 -0.00289 2.69436 D83 -1.59906 -0.00025 0.00000 -0.00221 -0.00221 -1.60127 D84 0.51501 -0.00020 0.00000 -0.00333 -0.00333 0.51168 D85 0.57370 -0.00014 0.00000 -0.00359 -0.00359 0.57011 D86 2.56057 -0.00025 0.00000 -0.00291 -0.00291 2.55766 D87 -1.60854 -0.00020 0.00000 -0.00403 -0.00403 -1.61257 D88 1.43760 0.00008 0.00000 0.00442 0.00442 1.44202 D89 -0.66543 0.00008 0.00000 0.00526 0.00526 -0.66017 D90 -2.79951 -0.00002 0.00000 0.00437 0.00437 -2.79515 D91 -0.60585 0.00001 0.00000 0.00356 0.00356 -0.60228 D92 -2.70887 0.00002 0.00000 0.00440 0.00440 -2.70447 D93 1.44023 -0.00008 0.00000 0.00351 0.00351 1.44374 D94 -2.71554 0.00007 0.00000 0.00397 0.00397 -2.71157 D95 1.46462 0.00007 0.00000 0.00481 0.00481 1.46943 D96 -0.66947 -0.00003 0.00000 0.00391 0.00392 -0.66555 D97 -0.03477 -0.00011 0.00000 -0.00098 -0.00098 -0.03575 D98 3.10573 0.00015 0.00000 0.00456 0.00456 3.11029 D99 3.13276 -0.00021 0.00000 -0.00383 -0.00383 3.12893 D100 -0.00993 0.00006 0.00000 0.00171 0.00171 -0.00822 D101 0.00457 0.00023 0.00000 0.00596 0.00596 0.01054 D102 -3.13615 0.00002 0.00000 0.00155 0.00155 -3.13460 D103 3.14124 0.00017 0.00000 0.00250 0.00250 -3.13944 D104 0.00052 -0.00004 0.00000 -0.00191 -0.00191 -0.00139 Item Value Threshold Converged? Maximum Force 0.005853 0.002500 NO RMS Force 0.000781 0.001667 YES Maximum Displacement 0.153119 0.010000 NO RMS Displacement 0.031941 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.923846 0.000000 3 O 1.666127 1.617773 0.000000 4 O 1.593512 4.004802 2.471680 0.000000 5 O 1.593077 3.178422 2.545386 2.523193 0.000000 6 O 3.711103 1.592479 2.577898 4.942833 4.281850 7 O 4.109019 1.605037 2.513498 4.757347 4.403426 8 O 5.496494 7.533732 6.079960 4.862159 6.939842 9 O 4.085475 5.791624 4.242997 2.933652 5.397502 10 O 1.477179 3.656679 2.631124 2.606218 2.640502 11 O 3.238470 1.483462 2.573372 4.458245 2.745838 12 N 9.057067 10.305628 9.083834 7.538373 9.427028 13 N 6.098072 7.729462 6.229859 4.655584 7.139951 14 N 7.811125 8.994819 7.668315 6.354798 8.661998 15 N 7.484642 9.195879 7.867571 5.940496 7.729052 16 N 5.696094 7.792168 6.279106 4.108640 6.277159 17 C 2.643864 5.295744 3.717961 1.454890 3.653133 18 C 5.424643 7.210125 5.664860 4.159302 6.673703 19 C 3.389600 5.616827 4.031206 2.453396 4.753352 20 C 4.737814 7.089791 5.528383 3.841557 6.034814 21 C 5.667699 7.907131 6.306082 4.444814 6.857713 22 C 7.864642 9.335169 8.020037 6.312135 8.294153 23 C 6.171888 7.941664 6.452777 4.605520 6.942700 24 C 7.263444 8.721548 7.341105 5.719329 7.944078 25 C 7.142964 8.399153 7.015108 5.757412 8.181867 26 C 6.458322 8.457618 7.042713 4.904391 6.755115 27 H 2.165277 2.609928 2.525169 3.293216 0.993527 28 H 4.292706 2.172424 2.819697 4.725488 4.374171 29 H 3.902480 2.176521 2.694326 4.949783 4.776211 30 H 5.203555 7.185435 5.823966 4.850617 6.668246 31 H 9.484176 10.710413 9.547393 7.992115 9.696628 32 H 9.416450 10.463213 9.286732 7.930466 9.878647 33 H 2.743987 5.619032 4.147084 2.094202 3.606710 34 H 3.472628 6.027369 4.463207 2.031142 4.194704 35 H 6.092849 7.614755 6.148542 4.980286 7.448880 36 H 3.049968 5.025289 3.543452 2.639425 4.580025 37 H 4.857916 7.464546 5.926771 4.067358 5.998910 38 H 6.685077 8.883386 7.299493 5.519033 7.910508 39 H 5.737484 8.142908 6.525522 4.380791 6.724119 40 H 7.535115 8.596606 7.271823 6.277204 8.700299 41 H 6.446605 8.603907 7.224206 4.981855 6.542165 6 7 8 9 10 6 O 0.000000 7 O 2.482984 0.000000 8 O 7.526449 8.157195 0.000000 9 O 6.300236 6.038804 3.046904 0.000000 10 O 3.850593 5.003755 4.956365 4.431005 0.000000 11 O 2.585354 2.645827 8.466109 6.768007 4.018405 12 N 11.468811 9.915222 8.908386 6.580286 10.083654 13 N 8.428478 7.696241 4.380759 2.358168 6.639721 14 N 9.831089 8.606965 6.558596 4.391026 8.582688 15 N 10.404668 9.145334 7.740210 5.550765 8.462836 16 N 8.790788 8.007325 5.385649 3.436437 6.426603 17 C 6.005608 6.074331 3.771474 2.440877 2.990474 18 C 7.697066 7.380754 2.955659 1.426321 5.685468 19 C 6.026431 6.237491 2.454770 1.433266 3.392942 20 C 7.367434 7.751450 1.426832 2.374708 4.446896 21 C 8.352295 8.340222 2.372003 2.376995 5.682416 22 C 10.465638 9.101822 7.677522 5.384337 8.830741 23 C 8.855130 7.939698 5.298452 3.135993 6.897311 24 C 9.699388 8.491648 6.516520 4.253236 8.108025 25 C 9.074850 8.116550 5.366341 3.381188 7.749430 26 C 9.607119 8.612528 6.701894 4.692222 7.333408 27 H 3.769936 3.875245 7.658157 6.049309 3.125375 28 H 3.368881 0.974284 8.491221 6.116802 5.402135 29 H 0.973661 2.706886 6.972805 5.842503 3.932986 30 H 7.029949 7.938038 0.970481 3.505495 4.438302 31 H 11.958424 10.323650 9.710653 7.339389 10.576938 32 H 11.567401 9.943257 9.094216 6.730021 10.436532 33 H 6.215474 6.624481 3.915207 3.376566 2.684209 34 H 6.894643 6.662529 4.253557 2.658190 4.017269 35 H 7.929568 7.683275 2.936280 2.058975 6.236537 36 H 5.198020 5.740078 2.545643 2.054780 2.762456 37 H 7.761204 8.297038 2.087404 3.305233 4.427217 38 H 9.230045 9.292250 2.490291 3.286403 6.580650 39 H 8.757430 8.608073 3.306624 2.878325 5.897752 40 H 9.109170 8.247356 5.313241 3.641631 8.028737 41 H 9.798651 8.905601 7.100948 5.287136 7.304030 11 12 13 14 15 11 O 0.000000 12 N 10.861496 0.000000 13 N 8.635484 4.630019 0.000000 14 N 9.895545 3.065793 2.264789 0.000000 15 N 9.573682 2.326402 4.045395 3.716034 0.000000 16 N 8.304100 4.174836 2.464148 3.593752 2.416058 17 C 5.793582 7.398404 4.064321 6.058693 5.681000 18 C 8.177130 6.054877 1.451397 3.646501 5.206815 19 C 6.433235 7.575651 3.477444 5.647512 6.188579 20 C 7.874205 7.935027 3.663710 5.925836 6.539408 21 C 8.723536 6.712929 2.512114 4.688118 5.502357 22 C 9.891033 1.356582 3.528211 2.555742 1.345578 23 C 8.652487 3.652384 1.387624 2.302010 2.681312 24 C 9.450080 2.422407 2.208477 1.385571 2.374053 25 C 9.399791 4.277378 1.385436 1.307714 4.430909 26 C 8.811426 3.542265 3.567821 4.027224 1.340335 27 H 1.840139 10.019061 7.834001 9.253239 8.438813 28 H 2.849095 9.338575 7.553555 8.288176 8.610798 29 H 3.425371 11.247999 7.980805 9.392677 10.290745 30 H 8.089770 9.683272 5.173242 7.367970 8.429862 31 H 11.151016 1.010289 5.507829 4.058358 2.501697 32 H 11.121259 1.009896 4.724624 2.782535 3.229069 33 H 5.946710 8.298281 5.003544 7.056599 6.436181 34 H 6.451472 6.503766 3.604071 5.460891 4.665404 35 H 8.712533 6.599149 2.042949 3.850205 6.058226 36 H 5.935034 8.496741 4.344427 6.444413 7.183127 37 H 8.079149 8.445250 4.482326 6.719014 6.824105 38 H 9.745812 7.136325 3.048264 5.000290 6.108785 39 H 8.812598 6.174657 2.610045 4.623685 4.717360 40 H 9.717772 5.191045 2.146992 2.125837 5.510724 41 H 8.786367 4.382114 4.490595 5.115194 2.056941 16 17 18 19 20 16 N 0.000000 17 C 3.489170 0.000000 18 C 3.143673 3.362272 0.000000 19 C 3.865035 1.526987 2.352503 0.000000 20 C 4.135865 2.567390 2.384481 1.543401 0.000000 21 C 3.230314 3.228088 1.537672 2.386205 1.523927 22 C 2.819314 6.079813 4.891638 6.290367 6.640335 23 C 1.342461 4.085754 2.560401 4.012651 4.288354 24 C 2.443310 5.391992 3.635009 5.304747 5.617456 25 C 3.525490 5.347169 2.523095 4.673911 4.884131 26 C 1.338017 4.488262 4.445810 5.103144 5.417563 27 H 7.097318 4.531791 7.384939 5.501866 6.847463 28 H 7.695567 6.103816 7.412275 6.411143 7.949638 29 H 8.600131 5.883103 7.192177 5.662640 6.952594 30 H 6.040659 3.871983 3.732085 2.655847 1.957794 31 H 4.711781 7.923997 6.901639 8.257429 8.661921 32 H 4.768436 7.837569 6.173151 7.857004 8.240161 33 H 4.251910 1.093926 4.191649 2.157206 2.776367 34 H 2.500217 1.091348 3.241631 2.173351 2.890434 35 H 4.159125 4.261790 1.096230 3.014322 2.897391 36 H 4.913275 2.142867 3.142055 1.096483 2.178784 37 H 4.432489 2.668478 3.351601 2.209732 1.098901 38 H 4.010977 4.277723 2.199236 3.340057 2.179022 39 H 2.453097 3.127063 2.170773 2.813212 2.164392 40 H 4.513789 5.879378 2.788388 4.966794 5.117796 41 H 2.059985 4.564384 5.173261 5.438157 5.734148 21 22 23 24 25 21 C 0.000000 22 C 5.466176 0.000000 23 C 3.152748 2.385153 0.000000 24 C 4.402525 1.410266 1.398174 0.000000 25 C 3.714303 3.511825 2.207164 2.116976 0.000000 26 C 4.522037 2.304626 2.217149 2.661896 4.354767 27 H 7.686988 8.948256 7.678466 8.602200 8.788085 28 H 8.404415 8.590782 7.650617 8.103300 7.937597 29 H 7.912675 10.248556 8.543426 9.376948 8.561935 30 H 3.221009 8.430482 6.047100 7.296867 6.174302 31 H 7.489602 2.033441 4.415887 3.310893 5.250211 32 H 6.996723 2.045038 3.997226 2.624318 4.081387 33 H 3.723219 6.961379 4.998128 6.340673 6.328157 34 H 3.050038 5.168073 3.312732 4.616601 4.920721 35 H 2.188845 5.560158 3.377592 4.202374 2.565869 36 H 3.295510 7.244284 4.995476 6.223210 5.406284 37 H 2.196185 7.115944 4.866582 6.242233 5.774766 38 H 1.092152 5.973395 3.794345 4.880008 4.003023 39 H 1.092334 4.883112 2.731509 4.035894 3.905819 40 H 4.059363 4.547019 3.235503 3.175199 1.083625 41 H 5.024489 3.266826 3.206919 3.750286 5.391756 26 27 28 29 30 26 C 0.000000 27 H 7.546412 0.000000 28 H 8.169485 3.871159 0.000000 29 H 9.507239 4.419191 3.637625 0.000000 30 H 7.338548 7.337789 8.359111 6.491472 0.000000 31 H 3.833182 10.269571 9.679108 11.807224 10.458770 32 H 4.342398 10.421097 9.384435 11.287293 9.882781 33 H 5.166877 4.535441 6.720601 6.169869 3.836720 34 H 3.430699 5.102418 6.548981 6.793022 4.554156 35 H 5.423155 8.094089 7.795804 7.310608 3.731503 36 H 6.124163 5.208222 6.068811 4.777079 2.379101 37 H 5.599769 6.874482 8.486877 7.446406 2.336241 38 H 5.228682 8.738245 9.390127 8.729537 3.432381 39 H 3.651740 7.611380 8.569066 8.419425 4.062361 40 H 5.418717 9.256173 8.162809 8.499872 6.104007 41 H 1.088743 7.368198 8.450275 9.790663 7.658643 31 32 33 34 35 31 H 0.000000 32 H 1.738624 0.000000 33 H 8.780742 8.796209 0.000000 34 H 6.987740 7.024108 1.797101 0.000000 35 H 7.512633 6.568050 5.043212 4.283218 0.000000 36 H 9.184293 8.719602 2.518275 3.056541 3.533732 37 H 9.097882 8.855217 2.460775 2.954922 3.949449 38 H 7.955487 7.365833 4.668018 4.108014 2.408363 39 H 6.864264 6.597854 3.584054 2.613436 3.047616 40 H 6.180877 4.853185 6.840754 5.617726 2.380060 41 H 4.481944 5.260285 5.055480 3.485652 6.210125 36 37 38 39 40 36 H 0.000000 37 H 2.766032 0.000000 38 H 4.113775 2.717389 0.000000 39 H 3.858624 2.424872 1.784736 0.000000 40 H 5.541436 6.102750 4.188710 4.497426 0.000000 41 H 6.437771 5.718171 5.759160 4.054626 6.439742 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.735489 0.204452 -1.031173 2 15 0 -4.501620 -1.287079 0.759076 3 8 0 -3.097980 -0.567160 0.400328 4 8 0 -1.153172 0.017244 -1.008711 5 8 0 -3.249909 -0.831403 -2.126742 6 8 0 -5.387041 -0.212278 1.531617 7 8 0 -4.086497 -2.286793 1.944145 8 8 0 0.599226 4.255066 0.607013 9 8 0 0.714894 1.224872 0.903951 10 8 0 -3.224305 1.597145 -1.090524 11 8 0 -5.153245 -1.867574 -0.440536 12 7 0 5.625755 -3.083208 0.113975 13 7 0 2.986897 0.607467 1.037243 14 7 0 4.411106 -0.919422 1.914459 15 7 0 4.346835 -2.150777 -1.591042 16 7 0 2.939722 -0.210481 -1.286710 17 6 0 -0.278738 1.136532 -1.323777 18 6 0 2.048280 1.714506 1.033298 19 6 0 -0.008296 1.977524 -0.078272 20 6 0 0.845382 3.232688 -0.357352 21 6 0 2.259173 2.720161 -0.110650 22 6 0 4.732768 -2.150547 -0.301997 23 6 0 3.333906 -0.241824 -0.003809 24 6 0 4.216905 -1.164864 0.564699 25 6 0 3.660549 0.125706 2.147888 26 6 0 3.493900 -1.199835 -1.996888 27 1 0 -4.049096 -1.330081 -1.810962 28 1 0 -3.590338 -3.060641 1.621321 29 1 0 -4.899716 0.280769 2.215309 30 1 0 -0.319419 4.550225 0.503051 31 1 0 5.818539 -3.857776 -0.505349 32 1 0 5.778791 -3.203415 1.104944 33 1 0 -0.740638 1.759145 -2.095578 34 1 0 0.639514 0.679528 -1.696605 35 1 0 2.152339 2.197069 2.012085 36 1 0 -0.970808 2.266492 0.360299 37 1 0 0.705121 3.616434 -1.377474 38 1 0 2.939885 3.528186 0.165979 39 1 0 2.641075 2.206960 -0.996070 40 1 0 3.546480 0.611010 3.110026 41 1 0 3.213966 -1.242786 -3.048151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687718 0.0906943 0.0807279 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2896.8154414336 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74497771 A.U. after 11 cycles Convg = 0.9881D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003592874 RMS 0.000488790 Step number 36 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.07D-01 DXMaxT set to 9.16D-01 Eigenvalues --- 0.00139 0.00214 0.00339 0.00387 0.00490 Eigenvalues --- 0.00743 0.01274 0.01454 0.01467 0.02102 Eigenvalues --- 0.02198 0.02224 0.02336 0.02365 0.02394 Eigenvalues --- 0.02603 0.02890 0.03057 0.03211 0.03321 Eigenvalues --- 0.04139 0.04262 0.04726 0.04875 0.05036 Eigenvalues --- 0.05318 0.05389 0.05438 0.05497 0.05532 Eigenvalues --- 0.05573 0.05955 0.06279 0.06636 0.06977 Eigenvalues --- 0.07132 0.07593 0.08057 0.09332 0.11659 Eigenvalues --- 0.11968 0.13975 0.14510 0.14680 0.14929 Eigenvalues --- 0.15511 0.15832 0.15930 0.15965 0.15993 Eigenvalues --- 0.16001 0.16015 0.16211 0.16328 0.16577 Eigenvalues --- 0.17099 0.17325 0.17887 0.19946 0.20272 Eigenvalues --- 0.21275 0.22301 0.22706 0.23561 0.23751 Eigenvalues --- 0.23949 0.24401 0.24903 0.24976 0.25041 Eigenvalues --- 0.25236 0.25504 0.26070 0.27771 0.28092 Eigenvalues --- 0.29452 0.32388 0.33906 0.34205 0.34234 Eigenvalues --- 0.34323 0.34450 0.34555 0.34618 0.37992 Eigenvalues --- 0.39030 0.39750 0.41303 0.41828 0.43265 Eigenvalues --- 0.44037 0.44458 0.47004 0.50220 0.50786 Eigenvalues --- 0.51094 0.51288 0.52104 0.53295 0.53515 Eigenvalues --- 0.55938 0.56481 0.60069 0.61100 0.62089 Eigenvalues --- 0.64023 0.66381 0.76522 0.77235 0.77798 Eigenvalues --- 0.88952 0.93038 0.93985 0.98290 0.99787 Eigenvalues --- 1.00724 1.081271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.774 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32175 -0.32175 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.13450268 RMS(Int)= 0.00772427 Iteration 2 RMS(Cart)= 0.04866111 RMS(Int)= 0.00049379 Iteration 3 RMS(Cart)= 0.00102110 RMS(Int)= 0.00008349 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00008349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14852 0.00112 0.00034 0.00479 0.00513 3.15365 R2 3.01130 -0.00079 0.00008 0.00093 0.00101 3.01231 R3 3.01048 -0.00025 -0.00085 -0.00778 -0.00863 3.00185 R4 2.79146 -0.00053 0.00011 0.00150 0.00161 2.79308 R5 3.05715 0.00005 0.00030 0.00113 0.00143 3.05858 R6 3.00935 0.00046 0.00001 0.00187 0.00188 3.01123 R7 3.03308 -0.00043 -0.00057 -0.00510 -0.00567 3.02741 R8 2.80334 -0.00072 -0.00010 -0.00058 -0.00068 2.80265 R9 2.74934 -0.00124 0.00025 0.00003 0.00028 2.74963 R10 1.87749 -0.00127 -0.00043 -0.00130 -0.00174 1.87576 R11 1.83995 -0.00139 -0.00009 -0.00143 -0.00152 1.83844 R12 1.84113 -0.00161 -0.00023 -0.00256 -0.00279 1.83834 R13 2.69632 -0.00109 -0.00013 -0.00354 -0.00366 2.69266 R14 1.83394 -0.00001 -0.00002 0.00007 0.00006 1.83400 R15 2.69536 -0.00075 -0.00044 -0.00569 -0.00611 2.68925 R16 2.70848 0.00029 0.00042 0.00308 0.00352 2.71200 R17 2.56357 -0.00015 0.00042 0.00709 0.00752 2.57109 R18 1.90917 -0.00062 0.00012 0.00141 0.00153 1.91070 R19 1.90843 -0.00061 0.00013 0.00158 0.00170 1.91013 R20 2.74274 0.00142 0.00038 0.00571 0.00609 2.74883 R21 2.62223 -0.00061 -0.00004 -0.00143 -0.00144 2.62079 R22 2.61809 -0.00027 0.00002 -0.00041 -0.00036 2.61773 R23 2.61835 -0.00066 -0.00008 -0.00118 -0.00129 2.61706 R24 2.47122 0.00035 -0.00004 0.00040 0.00035 2.47157 R25 2.54277 -0.00009 -0.00007 -0.00102 -0.00109 2.54168 R26 2.53287 -0.00004 0.00001 0.00029 0.00029 2.53316 R27 2.53688 0.00005 0.00001 -0.00005 -0.00004 2.53685 R28 2.52848 0.00003 -0.00002 -0.00010 -0.00012 2.52837 R29 2.88559 -0.00023 0.00046 0.00302 0.00348 2.88907 R30 2.06722 0.00008 0.00033 0.00220 0.00253 2.06975 R31 2.06235 0.00013 0.00039 0.00146 0.00186 2.06421 R32 2.90578 0.00010 -0.00043 -0.00241 -0.00286 2.90292 R33 2.07157 -0.00006 -0.00001 0.00016 0.00015 2.07172 R34 2.91661 0.00042 -0.00040 -0.00073 -0.00114 2.91547 R35 2.07205 0.00002 -0.00059 -0.00534 -0.00593 2.06612 R36 2.87980 0.00030 0.00036 0.00262 0.00297 2.88278 R37 2.07662 0.00011 0.00005 0.00081 0.00086 2.07748 R38 2.06387 0.00004 -0.00004 0.00000 -0.00004 2.06383 R39 2.06421 -0.00013 -0.00023 -0.00170 -0.00193 2.06228 R40 2.66502 0.00004 -0.00007 -0.00124 -0.00131 2.66371 R41 2.64217 0.00024 0.00009 0.00164 0.00172 2.64389 R42 2.04775 -0.00042 -0.00000 -0.00062 -0.00062 2.04714 R43 2.05743 -0.00051 0.00001 -0.00066 -0.00065 2.05678 A1 1.72088 0.00163 0.00170 0.01411 0.01578 1.73666 A2 1.79208 -0.00009 -0.00212 -0.00486 -0.00696 1.78511 A3 1.98139 -0.00073 -0.00081 -0.00541 -0.00631 1.97508 A4 1.82755 -0.00095 -0.00130 -0.00855 -0.00982 1.81773 A5 2.02630 0.00032 0.00236 0.00563 0.00798 2.03428 A6 2.06980 0.00004 0.00001 0.00024 0.00023 2.07003 A7 1.86465 0.00014 -0.00029 0.00120 0.00091 1.86556 A8 1.78903 -0.00062 -0.00011 -0.00361 -0.00372 1.78531 A9 1.95620 -0.00028 0.00074 0.00097 0.00170 1.95790 A10 1.77828 0.00099 -0.00005 0.00342 0.00337 1.78166 A11 1.99563 -0.00013 -0.00120 -0.00661 -0.00781 1.98782 A12 2.05663 -0.00004 0.00087 0.00490 0.00577 2.06240 A13 2.19615 -0.00359 -0.00209 -0.00824 -0.01034 2.18581 A14 2.09830 -0.00024 0.00263 0.00240 0.00503 2.10332 A15 1.94715 0.00041 -0.00139 0.00479 0.00340 1.95055 A16 1.98683 -0.00005 0.00014 -0.00294 -0.00280 1.98402 A17 1.96253 -0.00013 -0.00069 -0.00156 -0.00225 1.96028 A18 1.88476 0.00034 0.00028 0.00126 0.00154 1.88629 A19 1.93219 0.00024 0.00041 0.00368 0.00406 1.93625 A20 2.05413 0.00006 0.00095 -0.00697 -0.00650 2.04763 A21 2.07427 -0.00000 0.00097 -0.00749 -0.00701 2.06726 A22 2.07300 -0.00001 0.00088 -0.00995 -0.00961 2.06338 A23 2.24787 0.00088 0.00022 0.00394 0.00394 2.25181 A24 2.19181 -0.00083 -0.00028 -0.00518 -0.00565 2.18616 A25 1.84109 -0.00006 -0.00012 -0.00074 -0.00095 1.84014 A26 1.80803 0.00001 -0.00003 -0.00026 -0.00031 1.80772 A27 2.06289 -0.00002 -0.00001 -0.00003 -0.00004 2.06284 A28 1.94802 0.00031 0.00005 0.00139 0.00146 1.94948 A29 1.93213 0.00066 0.00120 0.02609 0.02712 1.95925 A30 1.91439 -0.00043 -0.00199 -0.00716 -0.00966 1.90473 A31 1.83126 -0.00045 0.00072 -0.01426 -0.01351 1.81775 A32 1.91431 0.00033 0.00311 0.01431 0.01728 1.93159 A33 1.93934 -0.00002 -0.00180 -0.00629 -0.00795 1.93139 A34 1.93112 -0.00012 -0.00141 -0.01390 -0.01534 1.91578 A35 1.92088 -0.00000 0.00023 0.00003 0.00027 1.92115 A36 1.86008 0.00009 0.00002 0.00160 0.00158 1.86166 A37 1.89740 0.00000 -0.00013 0.00032 0.00020 1.89760 A38 1.99563 0.00007 0.00005 0.00102 0.00108 1.99671 A39 1.84621 -0.00012 -0.00023 -0.00247 -0.00272 1.84350 A40 1.94264 -0.00004 0.00005 -0.00052 -0.00046 1.94218 A41 1.93813 0.00009 0.00012 -0.00079 -0.00065 1.93748 A42 1.84615 -0.00015 -0.00020 0.00030 0.00006 1.84621 A43 1.88306 -0.00005 -0.00034 0.00226 0.00192 1.88498 A44 1.98053 -0.00013 -0.00027 -0.00410 -0.00437 1.97617 A45 1.89223 0.00002 -0.00016 -0.00041 -0.00057 1.89165 A46 1.92147 0.00022 0.00085 0.00311 0.00397 1.92544 A47 1.94452 0.00015 0.00014 0.00105 0.00118 1.94570 A48 1.86672 -0.00005 0.00003 0.00122 0.00127 1.86799 A49 1.93391 -0.00003 0.00007 0.00071 0.00077 1.93468 A50 1.78274 -0.00018 0.00025 0.00309 0.00328 1.78602 A51 1.96195 0.00002 -0.00007 -0.00126 -0.00130 1.96065 A52 1.96724 0.00009 -0.00040 -0.00462 -0.00501 1.96223 A53 1.78560 0.00005 0.00042 0.00472 0.00507 1.79067 A54 1.96159 0.00011 -0.00049 -0.00180 -0.00226 1.95933 A55 1.92166 -0.00015 -0.00034 -0.00193 -0.00228 1.91938 A56 1.95025 -0.00006 0.00012 -0.00057 -0.00042 1.94982 A57 1.92959 0.00007 0.00034 0.00163 0.00199 1.93158 A58 1.91240 -0.00002 -0.00003 -0.00168 -0.00172 1.91067 A59 2.07423 -0.00010 -0.00007 -0.00103 -0.00110 2.07313 A60 2.13278 0.00001 0.00003 0.00050 0.00052 2.13330 A61 2.07596 0.00009 0.00006 0.00049 0.00055 2.07651 A62 2.25137 0.00018 0.00001 0.00133 0.00131 2.25267 A63 1.83065 0.00020 0.00006 0.00069 0.00078 1.83143 A64 2.20114 -0.00038 -0.00007 -0.00201 -0.00209 2.19904 A65 2.30665 0.00004 0.00003 -0.00017 -0.00016 2.30649 A66 1.94730 -0.00013 -0.00003 -0.00062 -0.00069 1.94661 A67 2.02923 0.00010 -0.00000 0.00075 0.00074 2.02997 A68 1.99752 -0.00002 0.00012 0.00086 0.00101 1.99853 A69 2.10002 0.00014 -0.00007 0.00010 0.00001 2.10003 A70 2.18564 -0.00012 -0.00005 -0.00096 -0.00103 2.18461 A71 2.24908 -0.00010 -0.00002 -0.00060 -0.00065 2.24843 A72 2.01308 0.00005 0.00003 0.00031 0.00032 2.01339 A73 2.02103 0.00005 -0.00001 0.00027 0.00023 2.02126 D1 -2.68243 0.00185 -0.00150 -0.01212 -0.01361 -2.69603 D2 -0.80980 0.00129 -0.00286 -0.01822 -0.02113 -0.83093 D3 1.44630 0.00081 -0.00498 -0.02503 -0.02996 1.41634 D4 -2.34587 0.00028 0.00183 0.05723 0.05897 -2.28689 D5 2.09396 0.00008 0.00384 0.05990 0.06376 2.15772 D6 -0.22399 0.00063 0.00309 0.06279 0.06595 -0.15804 D7 0.57546 0.00013 0.00500 -0.02585 -0.02085 0.55460 D8 2.36552 0.00158 0.00577 -0.01472 -0.00894 2.35657 D9 -1.62461 0.00115 0.00787 -0.01478 -0.00691 -1.63152 D10 -1.64257 0.00055 -0.00139 0.06073 0.05935 -1.58323 D11 2.77813 -0.00034 -0.00119 0.05799 0.05679 2.83493 D12 0.55617 0.00030 -0.00262 0.05385 0.05123 0.60739 D13 -0.78236 0.00002 0.00215 0.00026 0.00241 -0.77995 D14 1.08775 -0.00024 0.00191 -0.00200 -0.00008 1.08767 D15 -2.95721 0.00036 0.00223 0.00260 0.00481 -2.95240 D16 -1.29637 0.00055 0.00574 0.04353 0.04927 -1.24710 D17 3.05859 0.00028 0.00610 0.04228 0.04839 3.10698 D18 0.85985 -0.00033 0.00714 0.04498 0.05212 0.91197 D19 1.50233 -0.00032 0.01338 -0.25411 -0.24075 1.26158 D20 -0.61252 -0.00088 0.01003 -0.28414 -0.27393 -0.88645 D21 -2.68727 -0.00027 0.01229 -0.25630 -0.24416 -2.93144 D22 -1.14019 0.00004 0.00317 0.02950 0.03263 -1.10756 D23 -3.07474 0.00021 0.00279 0.02471 0.02753 -3.04721 D24 1.05806 0.00016 0.00323 0.02917 0.03240 1.09046 D25 -2.33411 -0.00017 0.00069 0.00224 0.00294 -2.33118 D26 -0.16110 -0.00004 0.00091 0.00454 0.00546 -0.15563 D27 1.93452 -0.00004 0.00092 0.00501 0.00592 1.94044 D28 1.92357 -0.00014 -0.00051 0.00152 0.00102 1.92459 D29 -0.23231 0.00006 -0.00013 0.00682 0.00671 -0.22560 D30 -2.28825 -0.00009 -0.00085 0.00196 0.00113 -2.28712 D31 -0.22020 0.00009 0.00380 -0.03096 -0.02705 -0.24725 D32 2.94445 0.00008 0.00288 -0.02875 -0.02575 2.91870 D33 -2.93367 -0.00003 -0.00314 0.03191 0.02866 -2.90501 D34 0.23099 -0.00004 -0.00406 0.03413 0.02996 0.26094 D35 1.20886 0.00018 -0.00113 -0.00262 -0.00376 1.20510 D36 -0.88378 0.00002 -0.00136 -0.00540 -0.00675 -0.89053 D37 -3.02768 0.00011 -0.00130 -0.00360 -0.00489 -3.03257 D38 -1.84698 0.00029 0.00228 0.03253 0.03479 -1.81219 D39 2.34356 0.00014 0.00205 0.02975 0.03180 2.37536 D40 0.19967 0.00023 0.00211 0.03155 0.03366 0.23333 D41 0.06409 0.00014 0.00284 0.02340 0.02633 0.09042 D42 -3.08621 0.00020 0.00168 0.02372 0.02551 -3.06071 D43 3.13334 0.00000 -0.00005 -0.00649 -0.00655 3.12679 D44 -0.01696 0.00006 -0.00121 -0.00617 -0.00737 -0.02433 D45 3.09185 -0.00015 -0.00261 -0.02614 -0.02863 3.06322 D46 -0.05372 -0.00007 -0.00274 -0.02703 -0.02969 -0.08341 D47 0.01958 -0.00011 0.00013 0.00202 0.00214 0.02172 D48 -3.12599 -0.00003 -0.00000 0.00113 0.00108 -3.12491 D49 -3.13642 -0.00000 -0.00010 0.00411 0.00402 -3.13240 D50 0.00089 -0.00006 -0.00181 -0.00725 -0.00907 -0.00818 D51 -0.01270 0.00010 0.00101 0.00312 0.00415 -0.00855 D52 3.13309 0.00002 0.00115 0.00407 0.00527 3.13836 D53 -3.10843 -0.00003 -0.00060 0.00554 0.00493 -3.10350 D54 0.01086 -0.00001 0.00028 0.00340 0.00368 0.01454 D55 -0.00443 -0.00000 -0.00130 -0.00524 -0.00654 -0.01097 D56 3.14009 -0.00002 0.00152 0.00513 0.00666 -3.13644 D57 3.13855 0.00005 -0.00158 -0.00026 -0.00183 3.13672 D58 0.00738 -0.00002 -0.00019 -0.00066 -0.00087 0.00651 D59 -0.00462 0.00002 0.00122 0.00368 0.00491 0.00028 D60 3.13403 0.00004 -0.00162 -0.00673 -0.00834 3.12570 D61 1.12542 -0.00011 -0.00440 -0.03288 -0.03742 1.08800 D62 -3.08091 -0.00032 -0.00474 -0.03586 -0.04076 -3.12166 D63 -0.94042 -0.00011 -0.00396 -0.03493 -0.03903 -0.97945 D64 -3.04286 0.00000 -0.00408 -0.01554 -0.01946 -3.06232 D65 -0.96600 -0.00021 -0.00443 -0.01852 -0.02280 -0.98881 D66 1.17449 -0.00000 -0.00364 -0.01759 -0.02108 1.15341 D67 -0.90217 0.00006 -0.00493 -0.02752 -0.03244 -0.93461 D68 1.17469 -0.00016 -0.00527 -0.03049 -0.03578 1.13891 D69 -2.96800 0.00005 -0.00449 -0.02957 -0.03406 -3.00206 D70 0.48755 0.00002 -0.00139 -0.01427 -0.01567 0.47189 D71 2.58185 0.00004 -0.00123 -0.01299 -0.01423 2.56762 D72 -1.56413 -0.00002 -0.00185 -0.01779 -0.01963 -1.58377 D73 2.61388 0.00012 -0.00105 -0.01245 -0.01350 2.60038 D74 -1.57501 0.00014 -0.00089 -0.01116 -0.01206 -1.58707 D75 0.56219 0.00008 -0.00151 -0.01596 -0.01746 0.54473 D76 -1.57861 -0.00001 -0.00127 -0.01534 -0.01662 -1.59523 D77 0.51569 0.00000 -0.00112 -0.01406 -0.01518 0.50051 D78 2.65289 -0.00005 -0.00174 -0.01886 -0.02058 2.63231 D79 -1.45993 -0.00006 -0.00107 -0.01995 -0.02101 -1.48094 D80 0.52762 -0.00016 -0.00086 -0.01650 -0.01734 0.51028 D81 2.64057 -0.00015 -0.00122 -0.02074 -0.02195 2.61862 D82 2.69436 0.00000 -0.00093 -0.01669 -0.01762 2.67675 D83 -1.60127 -0.00009 -0.00071 -0.01324 -0.01394 -1.61521 D84 0.51168 -0.00009 -0.00107 -0.01748 -0.01856 0.49312 D85 0.57011 -0.00009 -0.00115 -0.01558 -0.01673 0.55338 D86 2.55766 -0.00019 -0.00094 -0.01214 -0.01306 2.54460 D87 -1.61257 -0.00018 -0.00130 -0.01638 -0.01768 -1.63025 D88 1.44202 0.00017 0.00142 0.02049 0.02192 1.46394 D89 -0.66017 0.00004 0.00169 0.02011 0.02180 -0.63837 D90 -2.79515 0.00006 0.00140 0.02150 0.02289 -2.77225 D91 -0.60228 0.00011 0.00115 0.01743 0.01860 -0.58368 D92 -2.70447 -0.00002 0.00142 0.01705 0.01848 -2.68599 D93 1.44374 -0.00000 0.00113 0.01844 0.01957 1.46331 D94 -2.71157 0.00014 0.00128 0.01934 0.02064 -2.69093 D95 1.46943 0.00002 0.00155 0.01896 0.02052 1.48995 D96 -0.66555 0.00003 0.00126 0.02035 0.02161 -0.64394 D97 -0.03575 -0.00003 -0.00032 -0.01492 -0.01525 -0.05100 D98 3.11029 0.00002 0.00147 -0.00314 -0.00167 3.10862 D99 3.12893 -0.00005 -0.00123 -0.01268 -0.01393 3.11499 D100 -0.00822 0.00001 0.00055 -0.00090 -0.00035 -0.00857 D101 0.01054 -0.00000 0.00192 0.00856 0.01048 0.02102 D102 -3.13460 -0.00005 0.00050 -0.00084 -0.00034 -3.13494 D103 -3.13944 0.00005 0.00081 0.00888 0.00972 -3.12972 D104 -0.00139 0.00001 -0.00061 -0.00051 -0.00111 -0.00249 Item Value Threshold Converged? Maximum Force 0.003593 0.002500 NO RMS Force 0.000489 0.001667 YES Maximum Displacement 0.966191 0.010000 NO RMS Displacement 0.180403 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.919172 0.000000 3 O 1.668842 1.618531 0.000000 4 O 1.594048 4.022859 2.490873 0.000000 5 O 1.588512 3.168092 2.536932 2.510430 0.000000 6 O 3.674557 1.593474 2.580176 4.941733 4.235055 7 O 4.113009 1.602035 2.508001 4.799039 4.418624 8 O 5.402284 7.466700 6.054226 4.888362 6.838577 9 O 3.899811 5.551339 4.022988 2.943527 5.298982 10 O 1.478032 3.630402 2.628714 2.613845 2.637430 11 O 3.246146 1.483099 2.575191 4.468336 2.744572 12 N 8.910050 9.875049 8.685714 7.466427 9.465831 13 N 5.933592 7.402412 5.927472 4.634641 7.106033 14 N 7.586361 8.512987 7.238246 6.291932 8.594084 15 N 7.425263 8.916247 7.581712 5.880570 7.851241 16 N 5.667014 7.610032 6.083062 4.086470 6.393931 17 C 2.648266 5.292159 3.713856 1.455041 3.672456 18 C 5.263443 6.946895 5.430308 4.157269 6.608876 19 C 3.284871 5.529433 3.966201 2.477813 4.678205 20 C 4.681861 7.030203 5.490366 3.855954 5.994911 21 C 5.590622 7.755400 6.172652 4.450171 6.852803 22 C 7.737748 8.959701 7.660623 6.245298 8.346624 23 C 6.053457 7.642779 6.160690 4.569443 6.974014 24 C 7.103385 8.327950 6.971558 5.662983 7.949332 25 C 6.915209 7.954336 6.621195 5.713352 8.093548 26 C 6.449202 8.269936 6.834915 4.865860 6.913848 27 H 2.162786 2.593513 2.509096 3.280127 0.992609 28 H 4.289857 2.167118 2.787311 4.747677 4.401488 29 H 3.857124 2.175005 2.693351 4.948246 4.726132 30 H 5.108957 7.161117 5.844450 4.870366 6.529688 31 H 9.341068 10.277503 9.143239 7.901401 9.743794 32 H 9.213313 9.952361 8.828616 7.840753 9.855920 33 H 2.835843 5.711832 4.241267 2.088405 3.641041 34 H 3.501563 6.000571 4.417711 2.021725 4.296662 35 H 5.901231 7.313391 5.898087 4.986863 7.344078 36 H 2.916126 4.979471 3.545115 2.685430 4.436367 37 H 4.875061 7.487944 5.957568 4.072677 6.005533 38 H 6.602340 8.717457 7.160446 5.525024 7.898304 39 H 5.718011 8.027902 6.413240 4.389205 6.793932 40 H 7.276057 8.119619 6.866737 6.238830 8.567582 41 H 6.500042 8.497092 7.083216 4.948608 6.763005 6 7 8 9 10 6 O 0.000000 7 O 2.484810 0.000000 8 O 7.384313 8.153591 0.000000 9 O 5.949897 5.847491 3.059899 0.000000 10 O 3.773782 4.973295 4.758823 4.133633 0.000000 11 O 2.579378 2.647492 8.379835 6.576295 4.017703 12 N 10.940499 9.348240 8.934716 6.573340 9.916133 13 N 7.983704 7.340655 4.402701 2.358411 6.400139 14 N 9.214917 8.045811 6.587144 4.371553 8.284834 15 N 10.060446 8.743925 7.754510 5.551744 8.416863 16 N 8.544017 7.752957 5.395550 3.451859 6.398743 17 C 5.969994 6.079856 3.765324 2.443388 3.001241 18 C 7.317100 7.130270 2.975983 1.423090 5.429078 19 C 5.869643 6.200954 2.453675 1.435128 3.201311 20 C 7.248580 7.718375 1.424892 2.375722 4.341683 21 C 8.115628 8.185090 2.372873 2.374617 5.554643 22 C 10.001895 8.608309 7.696984 5.377738 8.688377 23 C 8.463591 7.577130 5.315032 3.138240 6.743516 24 C 9.200731 8.008005 6.539062 4.245798 7.906661 25 C 8.486532 7.629410 5.394953 3.363236 7.428201 26 C 9.365011 8.322569 6.711414 4.703044 7.346361 27 H 3.728256 3.878172 7.552951 5.911787 3.126699 28 H 3.369487 0.972807 8.492304 5.964448 5.371405 29 H 0.972859 2.707574 6.835106 5.453687 3.838181 30 H 6.951770 7.993292 0.970511 3.502843 4.236237 31 H 11.439327 9.741138 9.729773 7.323637 10.428741 32 H 10.943039 9.297000 9.119867 6.709750 10.195736 33 H 6.310338 6.711909 3.924646 3.389246 2.862004 34 H 6.828710 6.614648 4.230419 2.666700 4.059342 35 H 7.485637 7.411980 2.972256 2.056392 5.917295 36 H 5.081561 5.789683 2.543717 2.055436 2.463911 37 H 7.761572 8.323547 2.086606 3.301701 4.465456 38 H 8.970178 9.121297 2.484590 3.279423 6.440905 39 H 8.573333 8.459060 3.303476 2.883666 5.866090 40 H 8.464077 7.749190 5.345467 3.619595 7.648088 41 H 9.656012 8.688415 7.105463 5.300500 7.406809 11 12 13 14 15 11 O 0.000000 12 N 10.594325 0.000000 13 N 8.412868 4.633969 0.000000 14 N 9.551728 3.067584 2.265517 0.000000 15 N 9.446771 2.328578 4.045607 3.714459 0.000000 16 N 8.239531 4.177829 2.464206 3.592734 2.415766 17 C 5.805041 7.392824 4.066633 6.043124 5.684016 18 C 7.982948 6.062320 1.454618 3.647512 5.212799 19 C 6.350044 7.574862 3.481054 5.636657 6.193542 20 C 7.824348 7.944861 3.667694 5.932353 6.543499 21 C 8.628378 6.736104 2.514382 4.703864 5.519461 22 C 9.669715 1.360560 3.528277 2.554394 1.344999 23 C 8.475986 3.657097 1.386860 2.301661 2.682366 24 C 9.197888 2.425609 2.209261 1.384887 2.373346 25 C 9.073670 4.279610 1.385243 1.307901 4.429473 26 C 8.761097 3.545156 3.568231 4.026309 1.340489 27 H 1.835130 9.965863 7.735858 9.095756 8.487726 28 H 2.866290 8.788152 7.237127 7.776644 8.204135 29 H 3.418660 10.632560 7.466434 8.692620 9.865858 30 H 8.013968 9.693685 5.182934 7.378467 8.432738 31 H 10.885602 1.011098 5.507268 4.056115 2.500973 32 H 10.771993 1.010796 4.726168 2.783301 3.227186 33 H 6.029836 8.301807 5.020248 7.055798 6.445396 34 H 6.481026 6.516284 3.610070 5.461108 4.680702 35 H 8.472347 6.602606 2.043728 3.848776 6.060886 36 H 5.844774 8.488660 4.345855 6.426183 7.183830 37 H 8.107017 8.440435 4.474290 6.715540 6.809930 38 H 9.637414 7.176123 3.053985 5.031529 6.138112 39 H 8.773862 6.196473 2.604284 4.634242 4.735746 40 H 9.348312 5.192153 2.146554 2.125163 5.508867 41 H 8.816435 4.384417 4.490576 5.113837 2.057002 16 17 18 19 20 16 N 0.000000 17 C 3.509567 0.000000 18 C 3.151490 3.365555 0.000000 19 C 3.882272 1.528830 2.354676 0.000000 20 C 4.138563 2.564737 2.389386 1.542798 0.000000 21 C 3.238990 3.238684 1.536160 2.390112 1.525500 22 C 2.818406 6.074718 4.895881 6.289009 6.645118 23 C 1.342442 4.090218 2.565047 4.018127 4.291367 24 C 2.442810 5.386836 3.639068 5.303058 5.623002 25 C 3.524277 5.334879 2.522129 4.664608 4.889626 26 C 1.337954 4.503509 4.453212 5.116563 5.420378 27 H 7.156750 4.543725 7.272400 5.416514 6.799176 28 H 7.440238 6.093960 7.198543 6.381229 7.913041 29 H 8.285855 5.834009 6.759154 5.497125 6.820722 30 H 6.043901 3.853312 3.739975 2.641425 1.957139 31 H 4.710336 7.907333 6.903819 8.247308 8.665260 32 H 4.767456 7.816534 6.175619 7.843489 8.245730 33 H 4.279116 1.095264 4.212782 2.172361 2.798742 34 H 2.523817 1.092330 3.242508 2.170013 2.864502 35 H 4.163942 4.266596 1.096310 3.019044 2.910746 36 H 4.928897 2.141743 3.141392 1.093344 2.178796 37 H 4.414815 2.657562 3.349803 2.208622 1.099357 38 H 4.023186 4.287545 2.196278 3.339325 2.180096 39 H 2.460884 3.154275 2.167022 2.828891 2.166444 40 H 4.512648 5.864216 2.784736 4.954037 5.123762 41 H 2.059800 4.584378 5.180642 5.454215 5.735719 21 22 23 24 25 21 C 0.000000 22 C 5.483587 0.000000 23 C 3.161923 2.385890 0.000000 24 C 4.417642 1.409575 1.399087 0.000000 25 C 3.723259 3.510510 2.205607 2.116318 0.000000 26 C 4.534803 2.304232 2.218177 2.661693 4.353779 27 H 7.649619 8.917316 7.642287 8.525720 8.619895 28 H 8.260315 8.109261 7.308265 7.646953 7.508267 29 H 7.633147 9.701614 8.079343 8.797227 7.894262 30 H 3.221670 8.435672 6.052461 7.304728 6.185961 31 H 7.510394 2.033768 4.416074 3.309933 5.248100 32 H 7.018323 2.045228 3.998492 2.625170 4.082215 33 H 3.759210 6.965391 5.013904 6.347273 6.331962 34 H 3.043793 5.178294 3.324425 4.624950 4.919630 35 H 2.187239 5.560891 3.379014 4.203066 2.563293 36 H 3.294599 7.237179 4.997939 6.216270 5.391520 37 H 2.194399 7.104946 4.853662 6.233667 5.771824 38 H 1.092130 6.005101 3.810339 4.907492 4.022737 39 H 1.091312 4.899582 2.736792 4.047516 3.907611 40 H 4.065062 4.545121 3.233729 3.174020 1.083298 41 H 5.036718 3.266194 3.207392 3.749695 5.390338 26 27 28 29 30 26 C 0.000000 27 H 7.643065 0.000000 28 H 7.869076 3.888969 0.000000 29 H 9.190664 4.375252 3.628177 0.000000 30 H 7.340308 7.208686 8.408198 6.442632 0.000000 31 H 3.832384 10.224557 9.103952 11.201869 10.460530 32 H 4.341225 10.298050 8.766987 10.576315 9.888963 33 H 5.186910 4.584347 6.771147 6.263001 3.833608 34 H 3.452751 5.177442 6.488315 6.691288 4.521429 35 H 5.427524 7.938160 7.575848 6.812327 3.754026 36 H 6.135577 5.070606 6.122834 4.683865 2.361730 37 H 5.582057 6.885893 8.488493 7.438374 2.348123 38 H 5.248677 8.692301 9.233508 8.424720 3.431780 39 H 3.665917 7.645629 8.419920 8.183547 4.062809 40 H 5.417582 9.042227 7.739076 7.775445 6.118466 41 H 1.088402 7.535757 8.209486 9.574551 7.657550 31 32 33 34 35 31 H 0.000000 32 H 1.735125 0.000000 33 H 8.771609 8.785672 0.000000 34 H 6.991470 7.024705 1.789409 0.000000 35 H 7.511744 6.567900 5.067440 4.284936 0.000000 36 H 9.165500 8.696394 2.524586 3.053651 3.536584 37 H 9.086210 8.848154 2.480721 2.906117 3.960068 38 H 7.995964 7.408017 4.705992 4.102306 2.401107 39 H 6.885959 6.617900 3.635968 2.621049 3.040802 40 H 6.177858 4.853206 6.842740 5.613520 2.374990 41 H 4.480689 5.258135 5.077917 3.508680 6.215105 36 37 38 39 40 36 H 0.000000 37 H 2.772381 0.000000 38 H 4.105991 2.722774 0.000000 39 H 3.869594 2.417696 1.782798 0.000000 40 H 5.522618 6.103818 4.203639 4.495663 0.000000 41 H 6.452838 5.698051 5.777985 4.070196 6.438224 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.703587 0.339752 0.994370 2 15 0 4.267953 -1.453006 -0.696884 3 8 0 2.892237 -0.699596 -0.297606 4 8 0 1.139259 0.165312 1.246236 5 8 0 3.380680 -0.470288 2.181278 6 8 0 5.038570 -0.500437 -1.715667 7 8 0 3.748725 -2.623510 -1.659609 8 8 0 -0.529697 4.266952 -0.824325 9 8 0 -0.600061 1.208505 -0.887039 10 8 0 3.178579 1.710587 0.711931 11 8 0 5.066489 -1.829276 0.494899 12 7 0 -5.433487 -3.154811 0.012001 13 7 0 -2.852104 0.535362 -1.080130 14 7 0 -4.153103 -1.127609 -1.901409 15 7 0 -4.301007 -2.020484 1.701104 16 7 0 -2.940333 -0.063333 1.308613 17 6 0 0.279578 1.330489 1.389252 18 6 0 -1.928351 1.657924 -1.129636 19 6 0 0.063224 2.056931 0.061549 20 6 0 -0.823038 3.312952 0.192608 21 6 0 -2.214926 2.761554 -0.100237 22 6 0 -4.597315 -2.152497 0.395808 23 6 0 -3.242523 -0.226666 0.010864 24 6 0 -4.055270 -1.232088 -0.523939 25 6 0 -3.424607 -0.078297 -2.182201 26 6 0 -3.511801 -1.002223 2.071521 27 1 0 4.128235 -1.038511 1.859477 28 1 0 3.272901 -3.318433 -1.172756 29 1 0 4.466387 -0.121512 -2.405215 30 1 0 0.386011 4.564641 -0.702863 31 1 0 -5.621427 -3.885643 0.684965 32 1 0 -5.491518 -3.383594 -0.970852 33 1 0 0.712597 2.006863 2.133977 34 1 0 -0.662261 0.923084 1.763612 35 1 0 -1.987646 2.044158 -2.153941 36 1 0 1.040893 2.323270 -0.349095 37 1 0 -0.754435 3.770509 1.189865 38 1 0 -2.880274 3.532575 -0.494681 39 1 0 -2.654354 2.327233 0.799336 40 1 0 -3.258211 0.317806 -3.176660 41 1 0 -3.297820 -0.941997 3.136981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2582289 0.0966574 0.0846170 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2915.8935088155 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74492812 A.U. after 16 cycles Convg = 0.5944D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002881446 RMS 0.000593571 Step number 37 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.48D-01 RLast= 5.09D-01 DXMaxT set to 4.58D-01 Eigenvalues --- 0.00193 0.00323 0.00363 0.00462 0.00512 Eigenvalues --- 0.00730 0.01038 0.01345 0.01483 0.02100 Eigenvalues --- 0.02201 0.02224 0.02333 0.02362 0.02394 Eigenvalues --- 0.02634 0.02887 0.03030 0.03173 0.03321 Eigenvalues --- 0.04149 0.04301 0.04667 0.04846 0.05034 Eigenvalues --- 0.05242 0.05326 0.05375 0.05437 0.05493 Eigenvalues --- 0.05565 0.05944 0.06294 0.06537 0.06725 Eigenvalues --- 0.06924 0.07592 0.08081 0.09335 0.11704 Eigenvalues --- 0.12179 0.13829 0.14426 0.14698 0.14912 Eigenvalues --- 0.15543 0.15848 0.15896 0.15937 0.15991 Eigenvalues --- 0.16001 0.16020 0.16202 0.16332 0.16653 Eigenvalues --- 0.17212 0.17296 0.18080 0.19825 0.20127 Eigenvalues --- 0.21138 0.21848 0.22630 0.23520 0.23724 Eigenvalues --- 0.23995 0.24482 0.24913 0.24971 0.25033 Eigenvalues --- 0.25260 0.25390 0.26113 0.27879 0.28103 Eigenvalues --- 0.29853 0.32390 0.33904 0.34208 0.34246 Eigenvalues --- 0.34342 0.34553 0.34612 0.34790 0.37949 Eigenvalues --- 0.39119 0.39752 0.41188 0.41971 0.43294 Eigenvalues --- 0.44037 0.44462 0.47085 0.50203 0.50777 Eigenvalues --- 0.51084 0.51214 0.52114 0.53299 0.53514 Eigenvalues --- 0.55783 0.56480 0.59535 0.61100 0.62205 Eigenvalues --- 0.63442 0.66428 0.76302 0.77174 0.77459 Eigenvalues --- 0.89146 0.93359 0.94190 0.98347 0.99810 Eigenvalues --- 1.00776 1.072131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.869 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.11737459 RMS(Int)= 0.00507243 Iteration 2 RMS(Cart)= 0.01089840 RMS(Int)= 0.00013321 Iteration 3 RMS(Cart)= 0.00009020 RMS(Int)= 0.00012874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012874 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15365 0.00042 0.00000 0.00549 0.00549 3.15914 R2 3.01231 -0.00079 0.00000 -0.00110 -0.00110 3.01121 R3 3.00185 0.00288 0.00000 -0.00016 -0.00016 3.00169 R4 2.79308 -0.00116 0.00000 -0.00104 -0.00104 2.79204 R5 3.05858 -0.00023 0.00000 0.00204 0.00204 3.06062 R6 3.01123 0.00002 0.00000 0.00058 0.00058 3.01181 R7 3.02741 0.00150 0.00000 0.00027 0.00027 3.02767 R8 2.80265 -0.00015 0.00000 -0.00138 -0.00138 2.80127 R9 2.74963 -0.00052 0.00000 -0.00190 -0.00190 2.74773 R10 1.87576 -0.00025 0.00000 -0.00302 -0.00302 1.87274 R11 1.83844 -0.00051 0.00000 -0.00221 -0.00221 1.83623 R12 1.83834 -0.00008 0.00000 -0.00237 -0.00237 1.83597 R13 2.69266 -0.00027 0.00000 -0.00280 -0.00280 2.68986 R14 1.83400 0.00002 0.00000 -0.00012 -0.00012 1.83388 R15 2.68925 0.00034 0.00000 -0.00219 -0.00219 2.68706 R16 2.71200 -0.00054 0.00000 0.00096 0.00096 2.71296 R17 2.57109 -0.00245 0.00000 -0.00200 -0.00200 2.56909 R18 1.91070 -0.00105 0.00000 -0.00175 -0.00175 1.90895 R19 1.91013 -0.00106 0.00000 -0.00171 -0.00171 1.90842 R20 2.74883 -0.00019 0.00000 0.00243 0.00243 2.75126 R21 2.62079 -0.00045 0.00000 -0.00183 -0.00183 2.61896 R22 2.61773 -0.00004 0.00000 -0.00038 -0.00037 2.61736 R23 2.61706 0.00003 0.00000 -0.00121 -0.00121 2.61584 R24 2.47157 0.00019 0.00000 0.00079 0.00079 2.47236 R25 2.54168 0.00009 0.00000 -0.00016 -0.00016 2.54152 R26 2.53316 0.00000 0.00000 0.00030 0.00030 2.53346 R27 2.53685 -0.00013 0.00000 0.00001 0.00001 2.53685 R28 2.52837 -0.00006 0.00000 -0.00016 -0.00016 2.52821 R29 2.88907 -0.00100 0.00000 -0.00215 -0.00215 2.88692 R30 2.06975 -0.00041 0.00000 0.00057 0.00057 2.07032 R31 2.06421 -0.00032 0.00000 0.00150 0.00150 2.06571 R32 2.90292 0.00080 0.00000 -0.00002 -0.00003 2.90289 R33 2.07172 -0.00001 0.00000 -0.00005 -0.00005 2.07167 R34 2.91547 0.00063 0.00000 0.00198 0.00199 2.91745 R35 2.06612 0.00093 0.00000 0.00019 0.00019 2.06631 R36 2.88278 -0.00036 0.00000 0.00016 0.00016 2.88294 R37 2.07748 0.00008 0.00000 0.00054 0.00054 2.07802 R38 2.06383 0.00007 0.00000 0.00016 0.00016 2.06399 R39 2.06228 0.00065 0.00000 0.00001 0.00001 2.06229 R40 2.66371 0.00020 0.00000 0.00014 0.00014 2.66385 R41 2.64389 -0.00023 0.00000 0.00024 0.00024 2.64413 R42 2.04714 -0.00017 0.00000 -0.00107 -0.00107 2.04606 R43 2.05678 -0.00030 0.00000 -0.00134 -0.00134 2.05545 A1 1.73666 -0.00068 0.00000 0.00452 0.00454 1.74120 A2 1.78511 0.00197 0.00000 0.00699 0.00700 1.79212 A3 1.97508 -0.00034 0.00000 -0.00853 -0.00853 1.96655 A4 1.81773 -0.00044 0.00000 -0.01129 -0.01129 1.80644 A5 2.03428 0.00023 0.00000 0.00681 0.00682 2.04110 A6 2.07003 -0.00056 0.00000 0.00192 0.00193 2.07196 A7 1.86556 0.00066 0.00000 -0.00065 -0.00065 1.86491 A8 1.78531 -0.00034 0.00000 -0.00290 -0.00290 1.78241 A9 1.95790 -0.00100 0.00000 0.00127 0.00127 1.95917 A10 1.78166 0.00055 0.00000 0.00406 0.00406 1.78572 A11 1.98782 0.00065 0.00000 -0.00214 -0.00214 1.98568 A12 2.06240 -0.00040 0.00000 0.00036 0.00036 2.06276 A13 2.18581 -0.00221 0.00000 -0.01408 -0.01408 2.17173 A14 2.10332 0.00286 0.00000 0.01111 0.01111 2.11444 A15 1.95055 0.00098 0.00000 0.00259 0.00259 1.95314 A16 1.98402 0.00031 0.00000 0.00083 0.00083 1.98486 A17 1.96028 0.00062 0.00000 -0.00047 -0.00047 1.95980 A18 1.88629 0.00023 0.00000 0.00321 0.00321 1.88950 A19 1.93625 -0.00059 0.00000 0.00016 0.00017 1.93641 A20 2.04763 -0.00007 0.00000 0.01183 0.01079 2.05842 A21 2.06726 -0.00006 0.00000 0.01152 0.01048 2.07774 A22 2.06338 0.00022 0.00000 0.01315 0.01202 2.07540 A23 2.25181 -0.00039 0.00000 0.00164 0.00160 2.25341 A24 2.18616 0.00006 0.00000 -0.00374 -0.00378 2.18238 A25 1.84014 0.00033 0.00000 0.00072 0.00071 1.84085 A26 1.80772 0.00008 0.00000 0.00033 0.00032 1.80805 A27 2.06284 -0.00006 0.00000 -0.00017 -0.00017 2.06268 A28 1.94948 -0.00001 0.00000 0.00092 0.00092 1.95040 A29 1.95925 0.00050 0.00000 -0.00213 -0.00213 1.95712 A30 1.90473 0.00027 0.00000 -0.00498 -0.00497 1.89976 A31 1.81775 -0.00019 0.00000 0.00631 0.00631 1.82405 A32 1.93159 -0.00074 0.00000 0.00903 0.00904 1.94062 A33 1.93139 -0.00044 0.00000 -0.00536 -0.00535 1.92604 A34 1.91578 0.00066 0.00000 -0.00332 -0.00331 1.91247 A35 1.92115 0.00003 0.00000 -0.00031 -0.00031 1.92084 A36 1.86166 0.00033 0.00000 0.00067 0.00067 1.86232 A37 1.89760 0.00000 0.00000 0.00186 0.00186 1.89946 A38 1.99671 -0.00065 0.00000 -0.00031 -0.00031 1.99640 A39 1.84350 0.00011 0.00000 -0.00130 -0.00131 1.84219 A40 1.94218 0.00018 0.00000 -0.00048 -0.00048 1.94169 A41 1.93748 -0.00058 0.00000 -0.00443 -0.00444 1.93303 A42 1.84621 0.00064 0.00000 -0.00005 -0.00006 1.84615 A43 1.88498 -0.00036 0.00000 -0.00367 -0.00366 1.88132 A44 1.97617 -0.00055 0.00000 -0.00424 -0.00426 1.97191 A45 1.89165 0.00097 0.00000 0.00625 0.00625 1.89790 A46 1.92544 -0.00015 0.00000 0.00593 0.00593 1.93137 A47 1.94570 -0.00001 0.00000 0.00185 0.00185 1.94755 A48 1.86799 0.00015 0.00000 -0.00046 -0.00046 1.86753 A49 1.93468 -0.00000 0.00000 0.00138 0.00138 1.93606 A50 1.78602 -0.00017 0.00000 -0.00015 -0.00015 1.78587 A51 1.96065 0.00010 0.00000 -0.00095 -0.00096 1.95969 A52 1.96223 -0.00007 0.00000 -0.00179 -0.00179 1.96044 A53 1.79067 -0.00023 0.00000 -0.00024 -0.00024 1.79043 A54 1.95933 0.00035 0.00000 0.00175 0.00175 1.96107 A55 1.91938 0.00010 0.00000 -0.00017 -0.00017 1.91921 A56 1.94982 -0.00017 0.00000 -0.00034 -0.00034 1.94948 A57 1.93158 -0.00001 0.00000 -0.00027 -0.00027 1.93131 A58 1.91067 -0.00005 0.00000 -0.00069 -0.00069 1.90998 A59 2.07313 0.00015 0.00000 0.00014 0.00014 2.07327 A60 2.13330 -0.00022 0.00000 -0.00071 -0.00071 2.13259 A61 2.07651 0.00006 0.00000 0.00061 0.00061 2.07712 A62 2.25267 -0.00021 0.00000 0.00045 0.00044 2.25311 A63 1.83143 -0.00001 0.00000 0.00013 0.00014 1.83156 A64 2.19904 0.00022 0.00000 -0.00054 -0.00054 2.19850 A65 2.30649 0.00020 0.00000 0.00045 0.00045 2.30694 A66 1.94661 -0.00001 0.00000 -0.00016 -0.00017 1.94644 A67 2.02997 -0.00019 0.00000 -0.00024 -0.00023 2.02974 A68 1.99853 -0.00039 0.00000 -0.00093 -0.00092 1.99761 A69 2.10003 0.00029 0.00000 0.00176 0.00176 2.10179 A70 2.18461 0.00009 0.00000 -0.00084 -0.00085 2.18377 A71 2.24843 -0.00002 0.00000 -0.00053 -0.00054 2.24789 A72 2.01339 0.00003 0.00000 0.00031 0.00030 2.01369 A73 2.02126 0.00000 0.00000 0.00034 0.00032 2.02158 D1 -2.69603 0.00130 0.00000 0.01063 0.01061 -2.68542 D2 -0.83093 0.00112 0.00000 0.00170 0.00171 -0.82922 D3 1.41634 0.00162 0.00000 0.00385 0.00385 1.42019 D4 -2.28689 0.00172 0.00000 0.00892 0.00890 -2.27799 D5 2.15772 -0.00005 0.00000 0.00287 0.00288 2.16060 D6 -0.15804 0.00095 0.00000 0.00505 0.00506 -0.15298 D7 0.55460 0.00148 0.00000 0.06562 0.06564 0.62024 D8 2.35657 0.00124 0.00000 0.06943 0.06941 2.42598 D9 -1.63152 0.00068 0.00000 0.06982 0.06982 -1.56170 D10 -1.58323 0.00011 0.00000 -0.01629 -0.01629 -1.59951 D11 2.83493 -0.00056 0.00000 -0.01941 -0.01941 2.81552 D12 0.60739 0.00074 0.00000 -0.01862 -0.01862 0.58877 D13 -0.77995 -0.00005 0.00000 0.01553 0.01553 -0.76442 D14 1.08767 -0.00000 0.00000 0.01371 0.01371 1.10138 D15 -2.95240 0.00031 0.00000 0.01582 0.01582 -2.93658 D16 -1.24710 0.00093 0.00000 0.03483 0.03483 -1.21226 D17 3.10698 0.00016 0.00000 0.03516 0.03516 -3.14104 D18 0.91197 -0.00088 0.00000 0.03442 0.03441 0.94638 D19 1.26158 0.00105 0.00000 0.16487 0.16487 1.42646 D20 -0.88645 0.00145 0.00000 0.15834 0.15834 -0.72812 D21 -2.93144 0.00066 0.00000 0.16120 0.16120 -2.77024 D22 -1.10756 0.00004 0.00000 0.02012 0.02012 -1.08744 D23 -3.04721 0.00017 0.00000 0.01966 0.01966 -3.02755 D24 1.09046 0.00015 0.00000 0.02132 0.02132 1.11178 D25 -2.33118 0.00030 0.00000 -0.00418 -0.00418 -2.33536 D26 -0.15563 -0.00026 0.00000 -0.00432 -0.00432 -0.15995 D27 1.94044 0.00014 0.00000 -0.00350 -0.00350 1.93694 D28 1.92459 -0.00036 0.00000 -0.00333 -0.00333 1.92126 D29 -0.22560 0.00024 0.00000 0.00449 0.00449 -0.22111 D30 -2.28712 0.00026 0.00000 -0.00055 -0.00055 -2.28767 D31 -0.24725 0.00012 0.00000 0.04182 0.04202 -0.20523 D32 2.91870 0.00021 0.00000 0.03982 0.04002 2.95872 D33 -2.90501 -0.00015 0.00000 -0.04016 -0.04035 -2.94536 D34 0.26094 -0.00006 0.00000 -0.04215 -0.04235 0.21859 D35 1.20510 0.00012 0.00000 0.00757 0.00757 1.21267 D36 -0.89053 0.00011 0.00000 0.00714 0.00714 -0.88339 D37 -3.03257 0.00021 0.00000 0.00888 0.00888 -3.02369 D38 -1.81219 0.00005 0.00000 0.02433 0.02433 -1.78787 D39 2.37536 0.00004 0.00000 0.02391 0.02390 2.39927 D40 0.23333 0.00014 0.00000 0.02565 0.02564 0.25897 D41 0.09042 -0.00004 0.00000 0.01285 0.01288 0.10330 D42 -3.06071 0.00008 0.00000 0.01811 0.01813 -3.04257 D43 3.12679 0.00001 0.00000 -0.00162 -0.00163 3.12517 D44 -0.02433 0.00014 0.00000 0.00363 0.00363 -0.02070 D45 3.06322 0.00007 0.00000 -0.01296 -0.01294 3.05028 D46 -0.08341 -0.00000 0.00000 -0.01448 -0.01446 -0.09787 D47 0.02172 0.00006 0.00000 0.00040 0.00040 0.02212 D48 -3.12491 -0.00001 0.00000 -0.00112 -0.00112 -3.12603 D49 -3.13240 0.00003 0.00000 0.00264 0.00264 -3.12976 D50 -0.00818 0.00032 0.00000 0.00665 0.00664 -0.00154 D51 -0.00855 -0.00022 0.00000 -0.00426 -0.00426 -0.01281 D52 3.13836 -0.00015 0.00000 -0.00267 -0.00266 3.13570 D53 -3.10350 -0.00004 0.00000 -0.00638 -0.00639 -3.10989 D54 0.01454 -0.00013 0.00000 -0.00447 -0.00447 0.01007 D55 -0.01097 0.00034 0.00000 0.00559 0.00559 -0.00538 D56 -3.13644 -0.00041 0.00000 -0.00354 -0.00354 -3.13999 D57 3.13672 0.00023 0.00000 0.00499 0.00499 -3.14147 D58 0.00651 0.00008 0.00000 -0.00128 -0.00129 0.00523 D59 0.00028 -0.00030 0.00000 -0.00258 -0.00258 -0.00230 D60 3.12570 0.00045 0.00000 0.00659 0.00659 3.13228 D61 1.08800 -0.00015 0.00000 -0.00123 -0.00124 1.08676 D62 -3.12166 -0.00011 0.00000 -0.00726 -0.00725 -3.12891 D63 -0.97945 0.00003 0.00000 0.00199 0.00200 -0.97745 D64 -3.06232 0.00002 0.00000 -0.00263 -0.00264 -3.06497 D65 -0.98881 0.00006 0.00000 -0.00866 -0.00865 -0.99746 D66 1.15341 0.00020 0.00000 0.00059 0.00060 1.15401 D67 -0.93461 0.00006 0.00000 -0.00435 -0.00436 -0.93897 D68 1.13891 0.00010 0.00000 -0.01037 -0.01037 1.12854 D69 -3.00206 0.00024 0.00000 -0.00112 -0.00112 -3.00318 D70 0.47189 0.00026 0.00000 0.00254 0.00254 0.47443 D71 2.56762 0.00010 0.00000 0.00286 0.00286 2.57048 D72 -1.58377 0.00035 0.00000 0.00305 0.00305 -1.58072 D73 2.60038 0.00013 0.00000 0.00243 0.00243 2.60282 D74 -1.58707 -0.00003 0.00000 0.00275 0.00275 -1.58432 D75 0.54473 0.00022 0.00000 0.00294 0.00294 0.54767 D76 -1.59523 -0.00004 0.00000 0.00015 0.00015 -1.59507 D77 0.50051 -0.00020 0.00000 0.00047 0.00047 0.50098 D78 2.63231 0.00004 0.00000 0.00066 0.00066 2.63297 D79 -1.48094 -0.00004 0.00000 -0.00306 -0.00306 -1.48400 D80 0.51028 0.00004 0.00000 -0.00290 -0.00290 0.50738 D81 2.61862 -0.00009 0.00000 -0.00560 -0.00560 2.61302 D82 2.67675 0.00058 0.00000 0.00502 0.00501 2.68176 D83 -1.61521 0.00066 0.00000 0.00517 0.00517 -1.61004 D84 0.49312 0.00052 0.00000 0.00247 0.00248 0.49560 D85 0.55338 -0.00018 0.00000 -0.00444 -0.00444 0.54894 D86 2.54460 -0.00010 0.00000 -0.00428 -0.00428 2.54032 D87 -1.63025 -0.00024 0.00000 -0.00698 -0.00698 -1.63722 D88 1.46394 0.00011 0.00000 0.00232 0.00232 1.46626 D89 -0.63837 -0.00009 0.00000 0.00056 0.00056 -0.63781 D90 -2.77225 0.00010 0.00000 0.00187 0.00187 -2.77038 D91 -0.58368 0.00015 0.00000 0.00050 0.00050 -0.58319 D92 -2.68599 -0.00005 0.00000 -0.00126 -0.00126 -2.68726 D93 1.46331 0.00013 0.00000 0.00005 0.00005 1.46336 D94 -2.69093 0.00017 0.00000 0.00262 0.00262 -2.68831 D95 1.48995 -0.00003 0.00000 0.00086 0.00086 1.49081 D96 -0.64394 0.00016 0.00000 0.00217 0.00217 -0.64176 D97 -0.05100 0.00016 0.00000 0.00736 0.00736 -0.04364 D98 3.10862 -0.00013 0.00000 0.00321 0.00321 3.11183 D99 3.11499 0.00026 0.00000 0.00537 0.00537 3.12036 D100 -0.00857 -0.00004 0.00000 0.00121 0.00121 -0.00736 D101 0.02102 -0.00029 0.00000 -0.00652 -0.00652 0.01450 D102 -3.13494 -0.00005 0.00000 -0.00320 -0.00320 -3.13814 D103 -3.12972 -0.00017 0.00000 -0.00147 -0.00147 -3.13119 D104 -0.00249 0.00007 0.00000 0.00184 0.00184 -0.00065 Item Value Threshold Converged? Maximum Force 0.002881 0.002500 NO RMS Force 0.000594 0.001667 YES Maximum Displacement 0.800498 0.010000 NO RMS Displacement 0.123120 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.911986 0.000000 3 O 1.671745 1.619611 0.000000 4 O 1.593463 4.022908 2.497463 0.000000 5 O 1.588426 3.163956 2.546304 2.498820 0.000000 6 O 3.675674 1.593780 2.580669 4.948696 4.241191 7 O 4.106707 1.602175 2.506024 4.801682 4.405770 8 O 5.520493 7.544016 6.093115 4.887917 6.960530 9 O 4.029118 5.696615 4.146582 2.934621 5.347169 10 O 1.477482 3.614370 2.623366 2.618361 2.638398 11 O 3.226480 1.482371 2.576610 4.455062 2.728559 12 N 8.908506 10.022509 8.831329 7.435221 9.263841 13 N 6.026314 7.582387 6.086813 4.623161 7.070171 14 N 7.655178 8.710644 7.408147 6.262269 8.498909 15 N 7.411654 9.037011 7.718260 5.875369 7.652823 16 N 5.694631 7.735806 6.220418 4.101808 6.281490 17 C 2.655231 5.295342 3.720072 1.454034 3.667576 18 C 5.374963 7.102391 5.559205 4.146268 6.628450 19 C 3.384034 5.592421 4.010317 2.474258 4.750418 20 C 4.759477 7.085372 5.525151 3.851752 6.056909 21 C 5.664382 7.853793 6.253239 4.440344 6.860989 22 C 7.745994 9.107178 7.809932 6.225168 8.167344 23 C 6.108134 7.802882 6.316937 4.564631 6.880642 24 C 7.145421 8.497540 7.131598 5.641792 7.821195 25 C 7.009121 8.155594 6.788101 5.686389 8.045940 26 C 6.439911 8.377854 6.962941 4.875217 6.741617 27 H 2.163291 2.609536 2.543858 3.290327 0.991014 28 H 4.263248 2.166015 2.767039 4.723543 4.373833 29 H 3.856372 2.174963 2.688260 4.955503 4.729363 30 H 5.223769 7.199152 5.841928 4.868132 6.684618 31 H 9.343677 10.439427 9.307753 7.892422 9.539910 32 H 9.245919 10.143552 9.004952 7.821309 9.690919 33 H 2.784317 5.647733 4.183672 2.084167 3.637964 34 H 3.490385 6.029690 4.461170 2.026236 4.225544 35 H 6.042343 7.498964 6.039701 4.977949 7.400440 36 H 3.057752 5.028913 3.558271 2.686327 4.584239 37 H 4.907074 7.494443 5.954455 4.067729 6.046247 38 H 6.684390 8.826263 7.244454 5.515933 7.917967 39 H 5.751317 8.103885 6.484847 4.376318 6.747423 40 H 7.390278 8.334185 7.031900 6.208210 8.552744 41 H 6.471266 8.581476 7.197129 4.974599 6.579478 6 7 8 9 10 6 O 0.000000 7 O 2.489233 0.000000 8 O 7.528201 8.156734 0.000000 9 O 6.198631 5.945676 3.063427 0.000000 10 O 3.765287 4.964106 5.008966 4.391729 0.000000 11 O 2.577244 2.647281 8.480764 6.679588 3.985510 12 N 11.209522 9.596658 8.936757 6.561428 9.993720 13 N 8.288817 7.529678 4.403628 2.358271 6.608831 14 N 9.566315 8.282437 6.588306 4.358740 8.476206 15 N 10.258713 8.972055 7.757090 5.553924 8.444869 16 N 8.735662 7.943079 5.397172 3.466077 6.471007 17 C 5.983427 6.085693 3.763399 2.439118 3.022315 18 C 7.588450 7.258141 2.976073 1.421931 5.669740 19 C 5.984491 6.217424 2.454900 1.435638 3.403314 20 C 7.353361 7.735514 1.423410 2.376920 4.511400 21 C 8.294002 8.267716 2.371370 2.374283 5.726815 22 C 10.256883 8.848290 7.699350 5.372283 8.768527 23 C 8.725273 7.784919 5.316047 3.142209 6.880987 24 C 9.492924 8.239931 6.541042 4.239273 8.042530 25 C 8.844620 7.838672 5.395114 3.350133 7.657950 26 C 9.531466 8.525471 6.713573 4.712251 7.364733 27 H 3.734585 3.897346 7.679722 5.999297 3.101796 28 H 3.372092 0.971552 8.426870 5.960271 5.343881 29 H 0.971691 2.719187 6.957873 5.733256 3.829108 30 H 7.033165 7.940233 0.970448 3.496408 4.484467 31 H 11.710573 10.022546 9.737216 7.326520 10.493836 32 H 11.273286 9.580986 9.124741 6.705565 10.321563 33 H 6.221627 6.660249 3.933600 3.390725 2.764234 34 H 6.876363 6.676227 4.217655 2.658484 4.056914 35 H 7.813646 7.545812 2.972476 2.056710 6.214609 36 H 5.177929 5.751787 2.550865 2.053288 2.760808 37 H 7.784780 8.311209 2.086502 3.301471 4.539804 38 H 9.168543 9.208396 2.482910 3.280413 6.630515 39 H 8.713734 8.549356 3.301529 2.881866 5.966509 40 H 8.857214 7.945056 5.346065 3.603370 7.919640 41 H 9.773389 8.879994 7.106806 5.314964 7.375012 11 12 13 14 15 11 O 0.000000 12 N 10.574967 0.000000 13 N 8.498069 4.632180 0.000000 14 N 9.619421 3.066196 2.265028 0.000000 15 N 9.414670 2.327690 4.045200 3.714319 0.000000 16 N 8.254098 4.176138 2.463592 3.592004 2.415520 17 C 5.793580 7.380419 4.062262 6.029145 5.687696 18 C 8.080367 6.061319 1.455905 3.646712 5.214371 19 C 6.412113 7.569712 3.483287 5.629528 6.201335 20 C 7.877844 7.948175 3.669290 5.933866 6.548518 21 C 8.684051 6.743563 2.515188 4.711038 5.521117 22 C 9.663177 1.359502 3.527581 2.554131 1.344914 23 C 8.520630 3.655894 1.385894 2.301106 2.682891 24 C 9.231113 2.424279 2.208713 1.384245 2.373763 25 C 9.167860 4.278746 1.385047 1.308319 4.429865 26 C 8.735710 3.544320 3.567899 4.026221 1.340649 27 H 1.831467 9.837015 7.759408 9.073290 8.356285 28 H 2.876705 8.941804 7.310651 7.880069 8.370862 29 H 3.415082 11.002935 7.837800 9.135421 10.148893 30 H 8.107849 9.688735 5.177574 7.369188 8.434955 31 H 10.872487 1.010174 5.512295 4.060221 2.505780 32 H 10.798192 1.009893 4.729182 2.784873 3.232283 33 H 5.973022 8.291072 5.020779 7.046744 6.447287 34 H 6.458645 6.507976 3.599449 5.447324 4.685882 35 H 8.608903 6.600898 2.043828 3.847760 6.060817 36 H 5.936371 8.476369 4.344998 6.411601 7.189511 37 H 8.117699 8.444403 4.474350 6.717583 6.813025 38 H 9.706091 7.188285 3.054751 5.044646 6.137123 39 H 8.788835 6.207729 2.605252 4.644505 4.737800 40 H 9.469217 5.190262 2.146965 2.124590 5.508587 41 H 8.770808 4.383285 4.489602 5.113108 2.056764 16 17 18 19 20 16 N 0.000000 17 C 3.526290 0.000000 18 C 3.154061 3.359155 0.000000 19 C 3.900422 1.527690 2.354280 0.000000 20 C 4.143305 2.561066 2.389210 1.543850 0.000000 21 C 3.232987 3.231824 1.536144 2.390858 1.525585 22 C 2.817670 6.068834 4.896408 6.289518 6.649149 23 C 1.342445 4.092176 2.566324 4.025536 4.294406 24 C 2.442590 5.379262 3.639484 5.302178 5.626310 25 C 3.524000 5.320855 2.520637 4.656699 4.889744 26 C 1.337869 4.516196 4.455411 5.130896 5.425496 27 H 7.102003 4.549633 7.336283 5.500313 6.868927 28 H 7.565893 6.069016 7.218506 6.335560 7.870748 29 H 8.538479 5.847865 7.074087 5.606681 6.920463 30 H 6.048632 3.851740 3.732679 2.636219 1.957937 31 H 4.715842 7.910671 6.910144 8.255622 8.674689 32 H 4.772211 7.812409 6.179056 7.844909 8.252330 33 H 4.292956 1.095565 4.213808 2.178078 2.805629 34 H 2.536651 1.093124 3.228074 2.165742 2.850821 35 H 4.164008 4.261189 1.096283 3.018305 2.910144 36 H 4.947551 2.145435 3.139119 1.093444 2.184094 37 H 4.415265 2.652409 3.348689 2.209094 1.099640 38 H 4.009538 4.280882 2.197565 3.340361 2.179996 39 H 2.449436 3.145548 2.166891 2.829337 2.166331 40 H 4.512354 5.847164 2.783199 4.942490 5.123336 41 H 2.059359 4.607359 5.182618 5.474365 5.740615 21 22 23 24 25 21 C 0.000000 22 C 5.488750 0.000000 23 C 3.161034 2.385887 0.000000 24 C 4.423071 1.409650 1.399214 0.000000 25 C 3.729229 3.510748 2.205276 2.116395 0.000000 26 C 4.532250 2.304180 2.218805 2.662226 4.354114 27 H 7.686639 8.809502 7.612561 8.468347 8.639236 28 H 8.262947 8.261240 7.421709 7.771923 7.579251 29 H 7.837759 10.048348 8.412019 9.176083 8.333554 30 H 3.220813 8.433393 6.050883 7.300330 6.174887 31 H 7.519294 2.038523 4.422112 3.314983 5.253316 32 H 7.027455 2.049704 4.003045 2.628714 4.084711 33 H 3.761608 6.960433 5.017392 6.342605 6.324252 34 H 3.024655 5.174275 3.322049 4.617145 4.903737 35 H 2.186858 5.560328 3.378338 4.202441 2.561859 36 H 3.296838 7.232778 5.003024 6.210107 5.376797 37 H 2.193425 7.108382 4.854398 6.236505 5.772451 38 H 1.092216 6.011708 3.806480 4.915089 4.034814 39 H 1.091319 4.907217 2.735565 4.055541 3.915958 40 H 4.072737 4.544491 3.233194 3.173279 1.082729 41 H 5.029993 3.265636 3.207336 3.749564 5.389976 26 27 28 29 30 26 C 0.000000 27 H 7.532217 0.000000 28 H 8.020801 3.909581 0.000000 29 H 9.428288 4.381791 3.630514 0.000000 30 H 7.345376 7.354342 8.302164 6.475668 0.000000 31 H 3.837890 10.094640 9.305268 11.575232 10.463956 32 H 4.346792 10.210852 8.941028 11.010329 9.886177 33 H 5.196275 4.566116 6.713939 6.161278 3.846666 34 H 3.465142 5.137912 6.515896 6.760853 4.511995 35 H 5.427691 8.040318 7.585571 7.185061 3.744204 36 H 6.150208 5.215136 6.029361 4.742430 2.359908 37 H 5.583773 6.922033 8.438691 7.449407 2.358180 38 H 5.240019 8.740209 9.235049 8.649038 3.432652 39 H 3.660840 7.631041 8.442487 8.358501 4.063808 40 H 5.417557 9.092997 7.781985 8.248707 6.104618 41 H 1.087695 7.407342 8.372202 9.757262 7.665750 31 32 33 34 35 31 H 0.000000 32 H 1.739757 0.000000 33 H 8.773733 8.782873 0.000000 34 H 6.998004 7.023714 1.788219 0.000000 35 H 7.516484 6.569729 5.070108 4.271272 0.000000 36 H 9.169156 8.690824 2.536719 3.054307 3.533773 37 H 9.094537 8.854890 2.486134 2.890272 3.959331 38 H 8.004643 7.419765 4.709058 4.082320 2.402433 39 H 6.896576 6.630222 3.634573 2.599307 3.040539 40 H 6.181724 4.853687 6.833299 5.594964 2.374511 41 H 4.485738 5.263563 5.095303 3.531709 6.214723 36 37 38 39 40 36 H 0.000000 37 H 2.779712 0.000000 38 H 4.109320 2.721846 0.000000 39 H 3.871463 2.415398 1.782439 0.000000 40 H 5.502723 6.104723 4.220446 4.505388 0.000000 41 H 6.476063 5.698355 5.761938 4.058510 6.437597 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.707409 0.240825 -1.031024 2 15 0 -4.390338 -1.346058 0.737934 3 8 0 -2.997669 -0.598100 0.385551 4 8 0 -1.121909 0.101375 -1.107627 5 8 0 -3.222624 -0.767335 -2.145145 6 8 0 -5.292573 -0.295119 1.526371 7 8 0 -3.945746 -2.354806 1.900573 8 8 0 0.610208 4.302368 0.693252 9 8 0 0.679025 1.247132 0.906293 10 8 0 -3.258463 1.611440 -1.004402 11 8 0 -5.044774 -1.910491 -0.466455 12 7 0 5.438254 -3.192477 0.074456 13 7 0 2.936321 0.580719 1.054461 14 7 0 4.234916 -1.060542 1.920637 15 7 0 4.294147 -2.112612 -1.641076 16 7 0 2.969025 -0.120849 -1.306898 17 6 0 -0.275204 1.260710 -1.338381 18 6 0 2.013489 1.706510 1.079691 19 6 0 -0.019586 2.051131 -0.056300 20 6 0 0.863356 3.297246 -0.282322 21 6 0 2.264336 2.756831 -0.012846 22 6 0 4.613400 -2.193233 -0.337093 23 6 0 3.296202 -0.231041 -0.009604 24 6 0 4.104322 -1.225434 0.552467 25 6 0 3.523311 0.008438 2.170835 26 6 0 3.509907 -1.100922 -2.039563 27 1 0 -4.017723 -1.276443 -1.843924 28 1 0 -3.376662 -3.069708 1.570467 29 1 0 -4.807831 0.206317 2.202958 30 1 0 -0.313619 4.586096 0.604872 31 1 0 5.635943 -3.940645 -0.574863 32 1 0 5.545163 -3.363773 1.063958 33 1 0 -0.738587 1.890259 -2.105979 34 1 0 0.660276 0.844753 -1.721496 35 1 0 2.110118 2.143350 2.080525 36 1 0 -0.981603 2.333918 0.379792 37 1 0 0.760382 3.702292 -1.299447 38 1 0 2.944673 3.545082 0.316908 39 1 0 2.669996 2.276822 -0.905040 40 1 0 3.382731 0.447964 3.150303 41 1 0 3.279314 -1.080574 -3.102339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2607018 0.0939875 0.0827653 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2904.7318394650 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74521564 A.U. after 16 cycles Convg = 0.6049D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003701199 RMS 0.000704796 Step number 38 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.33D-01 RLast= 3.34D-01 DXMaxT set to 4.58D-01 Eigenvalues --- 0.00259 0.00286 0.00368 0.00456 0.00507 Eigenvalues --- 0.00673 0.01113 0.01330 0.01495 0.02099 Eigenvalues --- 0.02200 0.02225 0.02337 0.02361 0.02394 Eigenvalues --- 0.02655 0.02891 0.03031 0.03095 0.03317 Eigenvalues --- 0.04141 0.04283 0.04802 0.04869 0.05033 Eigenvalues --- 0.05203 0.05330 0.05426 0.05456 0.05494 Eigenvalues --- 0.05587 0.05997 0.06301 0.06314 0.06697 Eigenvalues --- 0.06950 0.07597 0.08064 0.09343 0.11710 Eigenvalues --- 0.12443 0.14184 0.14582 0.14799 0.15080 Eigenvalues --- 0.15523 0.15849 0.15929 0.15983 0.16000 Eigenvalues --- 0.16004 0.16065 0.16302 0.16366 0.16999 Eigenvalues --- 0.17270 0.17473 0.18409 0.19821 0.20240 Eigenvalues --- 0.21224 0.22305 0.23223 0.23519 0.23713 Eigenvalues --- 0.23956 0.24840 0.24897 0.25001 0.25060 Eigenvalues --- 0.25271 0.25837 0.27219 0.27954 0.28226 Eigenvalues --- 0.31434 0.32547 0.33909 0.34221 0.34262 Eigenvalues --- 0.34342 0.34558 0.34622 0.37170 0.38030 Eigenvalues --- 0.39697 0.39795 0.41371 0.42003 0.43499 Eigenvalues --- 0.44038 0.44456 0.47325 0.50197 0.50778 Eigenvalues --- 0.51093 0.51294 0.52125 0.53307 0.53512 Eigenvalues --- 0.55834 0.56481 0.59106 0.61100 0.62175 Eigenvalues --- 0.63782 0.68911 0.76277 0.77388 0.77395 Eigenvalues --- 0.89129 0.93556 0.96486 0.98457 1.00055 Eigenvalues --- 1.00947 1.065931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.872 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.80286 0.19714 Cosine: 0.872 > 0.500 Length: 1.146 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.04245457 RMS(Int)= 0.00089384 Iteration 2 RMS(Cart)= 0.00134370 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001560 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15914 -0.00018 -0.00108 -0.00423 -0.00531 3.15383 R2 3.01121 -0.00245 0.00022 0.00092 0.00114 3.01235 R3 3.00169 0.00234 0.00003 0.00376 0.00379 3.00548 R4 2.79204 -0.00077 0.00020 -0.00032 -0.00012 2.79192 R5 3.06062 0.00043 -0.00040 0.00131 0.00090 3.06153 R6 3.01181 -0.00023 -0.00011 -0.00013 -0.00024 3.01156 R7 3.02767 0.00136 -0.00005 0.00216 0.00210 3.02978 R8 2.80127 0.00048 0.00027 0.00003 0.00030 2.80158 R9 2.74773 -0.00214 0.00038 0.00107 0.00144 2.74917 R10 1.87274 0.00067 0.00059 -0.00106 -0.00047 1.87228 R11 1.83623 0.00049 0.00044 0.00108 0.00151 1.83774 R12 1.83597 0.00113 0.00047 0.00127 0.00174 1.83770 R13 2.68986 0.00053 0.00055 0.00208 0.00263 2.69249 R14 1.83388 0.00001 0.00002 0.00005 0.00007 1.83395 R15 2.68706 0.00074 0.00043 0.00260 0.00304 2.69010 R16 2.71296 -0.00094 -0.00019 -0.00046 -0.00064 2.71232 R17 2.56909 -0.00317 0.00039 -0.00182 -0.00143 2.56766 R18 1.90895 -0.00073 0.00034 -0.00025 0.00009 1.90905 R19 1.90842 -0.00080 0.00034 -0.00029 0.00005 1.90847 R20 2.75126 -0.00103 -0.00048 -0.00318 -0.00366 2.74760 R21 2.61896 0.00017 0.00036 0.00043 0.00079 2.61975 R22 2.61736 0.00026 0.00007 0.00022 0.00030 2.61766 R23 2.61584 0.00048 0.00024 0.00077 0.00100 2.61685 R24 2.47236 -0.00011 -0.00016 -0.00030 -0.00046 2.47191 R25 2.54152 0.00025 0.00003 0.00000 0.00003 2.54155 R26 2.53346 -0.00013 -0.00006 -0.00001 -0.00007 2.53339 R27 2.53685 -0.00000 -0.00000 -0.00029 -0.00029 2.53656 R28 2.52821 -0.00004 0.00003 -0.00012 -0.00009 2.52812 R29 2.88692 -0.00144 0.00042 -0.00140 -0.00098 2.88594 R30 2.07032 -0.00086 -0.00011 -0.00106 -0.00117 2.06915 R31 2.06571 -0.00061 -0.00030 -0.00035 -0.00064 2.06506 R32 2.90289 0.00047 0.00001 0.00058 0.00058 2.90347 R33 2.07167 0.00002 0.00001 -0.00006 -0.00005 2.07162 R34 2.91745 0.00052 -0.00039 -0.00117 -0.00157 2.91589 R35 2.06631 0.00193 -0.00004 0.00209 0.00206 2.06837 R36 2.88294 -0.00033 -0.00003 -0.00090 -0.00094 2.88200 R37 2.07802 -0.00009 -0.00011 -0.00049 -0.00059 2.07743 R38 2.06399 -0.00003 -0.00003 -0.00016 -0.00020 2.06379 R39 2.06229 0.00059 -0.00000 0.00089 0.00089 2.06318 R40 2.66385 0.00036 -0.00003 0.00010 0.00007 2.66392 R41 2.64413 -0.00045 -0.00005 -0.00059 -0.00064 2.64349 R42 2.04606 0.00019 0.00021 0.00045 0.00066 2.04672 R43 2.05545 0.00015 0.00026 0.00042 0.00069 2.05613 A1 1.74120 -0.00076 -0.00089 -0.00046 -0.00136 1.73984 A2 1.79212 0.00077 -0.00138 -0.00201 -0.00339 1.78873 A3 1.96655 0.00007 0.00168 0.00155 0.00323 1.96978 A4 1.80644 0.00052 0.00223 -0.00178 0.00044 1.80689 A5 2.04110 -0.00162 -0.00134 0.00087 -0.00048 2.04062 A6 2.07196 0.00101 -0.00038 0.00116 0.00078 2.07274 A7 1.86491 0.00043 0.00013 -0.00391 -0.00378 1.86113 A8 1.78241 -0.00015 0.00057 0.00363 0.00420 1.78661 A9 1.95917 0.00005 -0.00025 0.00126 0.00102 1.96019 A10 1.78572 -0.00032 -0.00080 -0.00271 -0.00351 1.78221 A11 1.98568 0.00040 0.00042 0.00324 0.00366 1.98934 A12 2.06276 -0.00042 -0.00007 -0.00207 -0.00214 2.06062 A13 2.17173 0.00005 0.00278 -0.00107 0.00171 2.17344 A14 2.11444 -0.00370 -0.00219 -0.00189 -0.00408 2.11036 A15 1.95314 -0.00022 -0.00051 -0.00943 -0.00994 1.94321 A16 1.98486 0.00013 -0.00016 0.00190 0.00173 1.98659 A17 1.95980 0.00050 0.00009 -0.00058 -0.00048 1.95932 A18 1.88950 -0.00007 -0.00063 -0.00031 -0.00095 1.88855 A19 1.93641 -0.00053 -0.00003 -0.00245 -0.00250 1.93391 A20 2.05842 -0.00020 -0.00213 -0.00184 -0.00385 2.05456 A21 2.07774 -0.00009 -0.00207 -0.00119 -0.00315 2.07459 A22 2.07540 0.00022 -0.00237 0.00005 -0.00219 2.07321 A23 2.25341 -0.00095 -0.00032 -0.00362 -0.00397 2.24944 A24 2.18238 0.00074 0.00074 0.00412 0.00485 2.18722 A25 1.84085 0.00021 -0.00014 0.00062 0.00047 1.84132 A26 1.80805 0.00009 -0.00006 0.00017 0.00010 1.80815 A27 2.06268 -0.00004 0.00003 -0.00001 0.00003 2.06270 A28 1.95040 -0.00027 -0.00018 -0.00091 -0.00109 1.94931 A29 1.95712 -0.00319 0.00042 -0.00607 -0.00566 1.95145 A30 1.89976 0.00263 0.00098 -0.00038 0.00057 1.90034 A31 1.82405 0.00043 -0.00124 0.00231 0.00107 1.82513 A32 1.94062 -0.00210 -0.00178 -0.00180 -0.00359 1.93703 A33 1.92604 0.00180 0.00106 0.00048 0.00154 1.92758 A34 1.91247 0.00068 0.00065 0.00595 0.00660 1.91908 A35 1.92084 0.00003 0.00006 -0.00016 -0.00010 1.92074 A36 1.86232 0.00019 -0.00013 -0.00114 -0.00129 1.86103 A37 1.89946 -0.00001 -0.00037 0.00098 0.00062 1.90008 A38 1.99640 -0.00064 0.00006 -0.00171 -0.00165 1.99476 A39 1.84219 0.00025 0.00026 0.00141 0.00167 1.84386 A40 1.94169 0.00019 0.00010 0.00077 0.00087 1.94256 A41 1.93303 -0.00032 0.00088 -0.00177 -0.00089 1.93215 A42 1.84615 0.00060 0.00001 0.00004 0.00004 1.84619 A43 1.88132 -0.00025 0.00072 -0.00191 -0.00119 1.88013 A44 1.97191 -0.00003 0.00084 0.00192 0.00277 1.97468 A45 1.89790 0.00036 -0.00123 0.00229 0.00106 1.89896 A46 1.93137 -0.00040 -0.00117 -0.00088 -0.00204 1.92933 A47 1.94755 0.00005 -0.00036 -0.00062 -0.00098 1.94657 A48 1.86753 0.00022 0.00009 -0.00080 -0.00070 1.86682 A49 1.93606 -0.00009 -0.00027 -0.00023 -0.00051 1.93555 A50 1.78587 -0.00020 0.00003 -0.00193 -0.00193 1.78394 A51 1.95969 0.00003 0.00019 0.00080 0.00100 1.96070 A52 1.96044 -0.00001 0.00035 0.00265 0.00301 1.96345 A53 1.79043 -0.00018 0.00005 -0.00303 -0.00301 1.78742 A54 1.96107 0.00020 -0.00034 0.00064 0.00031 1.96138 A55 1.91921 0.00014 0.00003 0.00002 0.00005 1.91927 A56 1.94948 -0.00014 0.00007 0.00131 0.00139 1.95087 A57 1.93131 -0.00001 0.00005 -0.00030 -0.00024 1.93107 A58 1.90998 -0.00001 0.00014 0.00111 0.00125 1.91123 A59 2.07327 0.00016 -0.00003 0.00029 0.00026 2.07353 A60 2.13259 -0.00012 0.00014 -0.00044 -0.00030 2.13229 A61 2.07712 -0.00004 -0.00012 0.00015 0.00003 2.07715 A62 2.25311 -0.00039 -0.00009 -0.00096 -0.00106 2.25205 A63 1.83156 -0.00009 -0.00003 -0.00049 -0.00051 1.83105 A64 2.19850 0.00048 0.00011 0.00143 0.00153 2.20003 A65 2.30694 0.00019 -0.00009 0.00064 0.00055 2.30749 A66 1.94644 0.00007 0.00003 0.00025 0.00028 1.94672 A67 2.02974 -0.00027 0.00005 -0.00087 -0.00083 2.02891 A68 1.99761 -0.00029 0.00018 -0.00054 -0.00035 1.99726 A69 2.10179 0.00011 -0.00035 0.00005 -0.00030 2.10149 A70 2.18377 0.00018 0.00017 0.00049 0.00065 2.18442 A71 2.24789 0.00014 0.00011 0.00021 0.00031 2.24820 A72 2.01369 -0.00006 -0.00006 -0.00002 -0.00008 2.01361 A73 2.02158 -0.00007 -0.00006 -0.00019 -0.00025 2.02134 D1 -2.68542 -0.00049 -0.00209 0.01565 0.01355 -2.67187 D2 -0.82922 0.00003 -0.00034 0.01315 0.01281 -0.81641 D3 1.42019 0.00189 -0.00076 0.01413 0.01337 1.43356 D4 -2.27799 0.00120 -0.00175 0.01741 0.01565 -2.26234 D5 2.16060 0.00048 -0.00057 0.02010 0.01953 2.18013 D6 -0.15298 -0.00009 -0.00100 0.01944 0.01844 -0.13453 D7 0.62024 0.00114 -0.01294 0.04927 0.03633 0.65657 D8 2.42598 0.00071 -0.01368 0.04766 0.03398 2.45996 D9 -1.56170 -0.00025 -0.01376 0.04812 0.03436 -1.52734 D10 -1.59951 -0.00064 0.00321 -0.07481 -0.07160 -1.67112 D11 2.81552 -0.00037 0.00383 -0.07200 -0.06817 2.74735 D12 0.58877 0.00021 0.00367 -0.07267 -0.06900 0.51977 D13 -0.76442 0.00031 -0.00306 0.00475 0.00168 -0.76274 D14 1.10138 0.00016 -0.00270 0.00643 0.00373 1.10512 D15 -2.93658 -0.00035 -0.00312 0.00386 0.00074 -2.93584 D16 -1.21226 0.00021 -0.00687 -0.01989 -0.02676 -1.23903 D17 -3.14104 -0.00010 -0.00693 -0.01600 -0.02293 3.11922 D18 0.94638 -0.00010 -0.00678 -0.01668 -0.02346 0.92292 D19 1.42646 -0.00175 -0.03250 0.00685 -0.02565 1.40081 D20 -0.72812 0.00121 -0.03121 0.01353 -0.01768 -0.74580 D21 -2.77024 -0.00101 -0.03178 0.00564 -0.02614 -2.79638 D22 -1.08744 -0.00012 -0.00397 -0.00440 -0.00838 -1.09582 D23 -3.02755 -0.00002 -0.00387 -0.00139 -0.00525 -3.03281 D24 1.11178 -0.00010 -0.00420 -0.00399 -0.00819 1.10359 D25 -2.33536 0.00054 0.00082 -0.00355 -0.00273 -2.33809 D26 -0.15995 -0.00011 0.00085 -0.00651 -0.00565 -0.16560 D27 1.93694 0.00022 0.00069 -0.00571 -0.00502 1.93192 D28 1.92126 0.00015 0.00066 0.00003 0.00069 1.92194 D29 -0.22111 -0.00001 -0.00089 -0.00131 -0.00219 -0.22330 D30 -2.28767 0.00026 0.00011 0.00063 0.00074 -2.28692 D31 -0.20523 -0.00005 -0.00828 -0.00396 -0.01226 -0.21749 D32 2.95872 -0.00008 -0.00789 -0.00399 -0.01190 2.94682 D33 -2.94536 0.00008 0.00795 0.00397 0.01195 -2.93341 D34 0.21859 0.00005 0.00835 0.00394 0.01231 0.23091 D35 1.21267 -0.00002 -0.00149 -0.00538 -0.00688 1.20578 D36 -0.88339 0.00015 -0.00141 -0.00261 -0.00402 -0.88740 D37 -3.02369 0.00013 -0.00175 -0.00353 -0.00528 -3.02897 D38 -1.78787 -0.00011 -0.00480 -0.01745 -0.02225 -1.81012 D39 2.39927 0.00006 -0.00471 -0.01468 -0.01939 2.37988 D40 0.25897 0.00004 -0.00506 -0.01560 -0.02066 0.23831 D41 0.10330 -0.00011 -0.00254 -0.00522 -0.00774 0.09556 D42 -3.04257 -0.00020 -0.00358 -0.01050 -0.01405 -3.05662 D43 3.12517 0.00002 0.00032 0.00533 0.00564 3.13081 D44 -0.02070 -0.00007 -0.00072 0.00005 -0.00067 -0.02137 D45 3.05028 0.00008 0.00255 0.00853 0.01112 3.06140 D46 -0.09787 0.00002 0.00285 0.00847 0.01135 -0.08652 D47 0.02212 0.00010 -0.00008 -0.00080 -0.00088 0.02124 D48 -3.12603 0.00004 0.00022 -0.00086 -0.00065 -3.12668 D49 -3.12976 -0.00008 -0.00052 -0.00268 -0.00321 -3.13297 D50 -0.00154 0.00003 -0.00131 -0.00109 -0.00241 -0.00395 D51 -0.01281 -0.00008 0.00084 0.00116 0.00200 -0.01080 D52 3.13570 -0.00002 0.00052 0.00123 0.00177 3.13747 D53 -3.10989 -0.00005 0.00126 0.00031 0.00156 -3.10832 D54 0.01007 -0.00002 0.00088 0.00033 0.00121 0.01127 D55 -0.00538 0.00012 -0.00110 -0.00137 -0.00247 -0.00785 D56 -3.13999 -0.00015 0.00070 -0.00078 -0.00007 -3.14006 D57 -3.14147 -0.00007 -0.00098 -0.00413 -0.00511 3.13660 D58 0.00523 0.00005 0.00025 0.00218 0.00243 0.00766 D59 -0.00230 -0.00012 0.00051 0.00016 0.00067 -0.00163 D60 3.13228 0.00014 -0.00130 -0.00044 -0.00174 3.13055 D61 1.08676 -0.00021 0.00024 -0.00641 -0.00616 1.08060 D62 -3.12891 0.00033 0.00143 -0.00631 -0.00489 -3.13380 D63 -0.97745 0.00006 -0.00039 -0.00444 -0.00484 -0.98229 D64 -3.06497 -0.00060 0.00052 -0.01253 -0.01200 -3.07696 D65 -0.99746 -0.00007 0.00171 -0.01243 -0.01072 -1.00818 D66 1.15401 -0.00033 -0.00012 -0.01056 -0.01067 1.14334 D67 -0.93897 0.00007 0.00086 -0.00587 -0.00500 -0.94397 D68 1.12854 0.00060 0.00204 -0.00577 -0.00373 1.12481 D69 -3.00318 0.00034 0.00022 -0.00390 -0.00368 -3.00686 D70 0.47443 0.00024 -0.00050 0.01150 0.01100 0.48542 D71 2.57048 0.00006 -0.00056 0.01155 0.01098 2.58146 D72 -1.58072 0.00028 -0.00060 0.01343 0.01283 -1.56788 D73 2.60282 0.00001 -0.00048 0.00938 0.00890 2.61171 D74 -1.58432 -0.00017 -0.00054 0.00943 0.00889 -1.57543 D75 0.54767 0.00005 -0.00058 0.01131 0.01074 0.55841 D76 -1.59507 0.00003 -0.00003 0.01059 0.01056 -1.58452 D77 0.50098 -0.00015 -0.00009 0.01064 0.01054 0.51152 D78 2.63297 0.00007 -0.00013 0.01252 0.01239 2.64536 D79 -1.48400 0.00008 0.00060 0.01112 0.01173 -1.47227 D80 0.50738 0.00025 0.00057 0.00891 0.00949 0.51687 D81 2.61302 0.00014 0.00110 0.01129 0.01240 2.62542 D82 2.68176 0.00009 -0.00099 0.01215 0.01116 2.69292 D83 -1.61004 0.00026 -0.00102 0.00994 0.00892 -1.60112 D84 0.49560 0.00014 -0.00049 0.01232 0.01183 0.50743 D85 0.54894 -0.00008 0.00087 0.00845 0.00932 0.55826 D86 2.54032 0.00010 0.00084 0.00624 0.00708 2.54740 D87 -1.63722 -0.00002 0.00138 0.00862 0.00999 -1.62723 D88 1.46626 0.00004 -0.00046 -0.01371 -0.01416 1.45210 D89 -0.63781 -0.00002 -0.00011 -0.01332 -0.01343 -0.65124 D90 -2.77038 0.00010 -0.00037 -0.01545 -0.01582 -2.78620 D91 -0.58319 -0.00002 -0.00010 -0.01180 -0.01190 -0.59508 D92 -2.68726 -0.00007 0.00025 -0.01142 -0.01116 -2.69842 D93 1.46336 0.00004 -0.00001 -0.01355 -0.01356 1.44980 D94 -2.68831 0.00007 -0.00052 -0.01290 -0.01341 -2.70172 D95 1.49081 0.00001 -0.00017 -0.01252 -0.01268 1.47813 D96 -0.64176 0.00013 -0.00043 -0.01465 -0.01507 -0.65684 D97 -0.04364 0.00011 -0.00145 0.00333 0.00188 -0.04176 D98 3.11183 -0.00001 -0.00063 0.00167 0.00104 3.11287 D99 3.12036 0.00008 -0.00106 0.00330 0.00224 3.12260 D100 -0.00736 -0.00004 -0.00024 0.00164 0.00140 -0.00596 D101 0.01450 0.00003 0.00129 0.00064 0.00193 0.01643 D102 -3.13814 0.00012 0.00063 0.00197 0.00260 -3.13554 D103 -3.13119 -0.00007 0.00029 -0.00443 -0.00414 -3.13533 D104 -0.00065 0.00003 -0.00036 -0.00311 -0.00347 -0.00412 Item Value Threshold Converged? Maximum Force 0.003701 0.002500 NO RMS Force 0.000705 0.001667 YES Maximum Displacement 0.319004 0.010000 NO RMS Displacement 0.042765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.911220 0.000000 3 O 1.668933 1.620090 0.000000 4 O 1.594066 4.017983 2.494302 0.000000 5 O 1.590430 3.153615 2.542161 2.501305 0.000000 6 O 3.711713 1.593651 2.577329 4.962216 4.281889 7 O 4.096825 1.603288 2.511512 4.778748 4.357453 8 O 5.499726 7.501030 6.051011 4.886149 6.953455 9 O 3.995221 5.637751 4.091377 2.924134 5.325548 10 O 1.477419 3.623634 2.623717 2.618444 2.640697 11 O 3.207498 1.482530 2.578020 4.452332 2.709276 12 N 8.908869 9.991789 8.811237 7.437488 9.285451 13 N 6.001199 7.519984 6.033602 4.614853 7.062633 14 N 7.648656 8.665968 7.377156 6.269889 8.509215 15 N 7.400903 8.997271 7.685532 5.861408 7.665070 16 N 5.664422 7.676957 6.165655 4.071422 6.273667 17 C 2.653365 5.286839 3.709379 1.454797 3.677099 18 C 5.346414 7.042740 5.505454 4.137693 6.615836 19 C 3.361063 5.558466 3.975224 2.469731 4.739712 20 C 4.743235 7.052527 5.491010 3.849788 6.057056 21 C 5.642060 7.808322 6.209002 4.429806 6.856965 22 C 7.739652 9.068438 7.780941 6.221322 8.182292 23 C 6.084169 7.744078 6.266077 4.549169 6.876562 24 C 7.134386 8.450637 7.095598 5.639463 7.829530 25 C 6.996759 8.103804 6.749591 5.692730 8.048990 26 C 6.419405 8.330110 6.919841 4.849862 6.744411 27 H 2.158191 2.599198 2.543394 3.297732 0.990767 28 H 4.245057 2.167375 2.786124 4.702106 4.298085 29 H 3.901931 2.176568 2.684767 4.969485 4.772329 30 H 5.208803 7.167350 5.810031 4.872741 6.680102 31 H 9.339745 10.404922 9.283756 7.887605 9.557386 32 H 9.242865 10.106093 8.980807 7.823708 9.706783 33 H 2.787304 5.647845 4.178965 2.084780 3.653312 34 H 3.493851 6.021336 4.451300 2.027456 4.246517 35 H 6.007853 7.429709 5.979475 4.969128 7.380028 36 H 3.027568 4.993942 3.522621 2.683781 4.561407 37 H 4.902822 7.477383 5.933771 4.073022 6.061333 38 H 6.663716 8.781321 7.201272 5.506691 7.914914 39 H 5.725726 8.056585 6.437734 4.355630 6.742432 40 H 7.380132 8.284067 6.996767 6.220354 8.555656 41 H 6.447502 8.534707 7.152967 4.940641 6.579402 6 7 8 9 10 6 O 0.000000 7 O 2.486479 0.000000 8 O 7.477601 8.143756 0.000000 9 O 6.114077 5.900528 3.055679 0.000000 10 O 3.829930 4.985251 4.981456 4.353920 0.000000 11 O 2.580335 2.646687 8.423408 6.632535 3.949343 12 N 11.134438 9.513968 8.921630 6.564372 9.987322 13 N 8.187359 7.457178 4.389910 2.357903 6.578564 14 N 9.464838 8.216380 6.571828 4.369164 8.462294 15 N 10.198016 8.874837 7.746682 5.546991 8.430362 16 N 8.665456 7.846912 5.388905 3.449380 6.439335 17 C 5.993093 6.068361 3.767059 2.437667 3.016075 18 C 7.496940 7.206230 2.963431 1.423540 5.635206 19 C 5.949792 6.199279 2.454513 1.435297 3.373614 20 C 7.320600 7.717334 1.424803 2.376014 4.487053 21 C 8.236072 8.226668 2.371448 2.374660 5.698748 22 C 10.182166 8.760290 7.686431 5.372017 8.756681 23 C 8.637373 7.696972 5.305142 3.135501 6.853513 24 C 9.404316 8.158306 6.527160 4.241370 8.025776 25 C 8.736801 7.779495 5.378558 3.362363 7.638335 26 C 9.474076 8.425721 6.705351 4.699047 7.342299 27 H 3.764810 3.855962 7.654026 5.972023 3.083872 28 H 3.370449 0.972471 8.439304 5.954085 5.352388 29 H 0.972490 2.718859 6.916564 5.639257 3.921449 30 H 7.001963 7.946133 0.970487 3.491705 4.461484 31 H 11.636249 9.927061 9.721397 7.323822 10.484368 32 H 11.182109 9.496938 9.107526 6.708791 10.311853 33 H 6.256707 6.651331 3.940914 3.387643 2.762154 34 H 6.879586 6.645436 4.219867 2.660195 4.054642 35 H 7.699775 7.497595 2.950280 2.058519 6.172158 36 H 5.144266 5.751597 2.550519 2.052941 2.719792 37 H 7.780876 8.302144 2.087117 3.303417 4.525119 38 H 9.108530 9.172081 2.488082 3.283616 6.604628 39 H 8.661490 8.492732 3.304615 2.876144 5.936987 40 H 8.741487 7.901647 5.327595 3.621223 7.901126 41 H 9.729494 8.775661 7.101334 5.298010 7.350965 11 12 13 14 15 11 O 0.000000 12 N 10.609909 0.000000 13 N 8.469278 4.630976 0.000000 14 N 9.624673 3.066360 2.264706 0.000000 15 N 9.431890 2.327232 4.044558 3.715067 0.000000 16 N 8.233286 4.175700 2.463208 3.592712 2.415629 17 C 5.782378 7.382432 4.061707 6.037970 5.678719 18 C 8.038341 6.057864 1.453966 3.646633 5.209238 19 C 6.371691 7.570285 3.481921 5.636301 6.193480 20 C 7.837877 7.942504 3.666658 5.930493 6.543581 21 C 8.646761 6.729782 2.512506 4.701907 5.509956 22 C 9.683376 1.358745 3.527104 2.554961 1.344930 23 C 8.503318 3.654335 1.386312 2.301487 2.681789 24 C 9.235776 2.423451 2.208344 1.384777 2.373830 25 C 9.155951 4.278442 1.385205 1.308076 4.430196 26 C 8.735070 3.543692 3.567202 4.026772 1.340613 27 H 1.811482 9.878556 7.752249 9.091951 8.386462 28 H 2.867881 8.896620 7.283592 7.869352 8.293357 29 H 3.418845 10.888726 7.712304 8.998631 10.057218 30 H 8.050358 9.679493 5.167267 7.358831 8.428076 31 H 10.907485 1.010224 5.508761 4.058835 2.502831 32 H 10.826894 1.009918 4.726165 2.783669 3.229917 33 H 5.958918 8.296677 5.022968 7.056443 6.445197 34 H 6.462471 6.510586 3.602539 5.457001 4.679155 35 H 8.554448 6.600696 2.043400 3.849869 6.058660 36 H 5.879813 8.480216 4.343808 6.421535 7.182540 37 H 8.089776 8.447517 4.479056 6.720396 6.819556 38 H 9.667219 7.163861 3.048432 5.025567 6.119421 39 H 8.755428 6.192567 2.605679 4.636342 4.724904 40 H 9.453927 5.190818 2.147214 2.125027 5.509367 41 H 8.768077 4.383016 4.489257 5.114020 2.056974 16 17 18 19 20 16 N 0.000000 17 C 3.506046 0.000000 18 C 3.147331 3.357663 0.000000 19 C 3.884107 1.527174 2.353292 0.000000 20 C 4.138718 2.562288 2.386182 1.543021 0.000000 21 C 3.226974 3.225052 1.536452 2.387968 1.525090 22 C 2.817993 6.067631 4.892904 6.287611 6.644562 23 C 1.342289 4.085177 2.562515 4.019016 4.291318 24 C 2.443099 5.380610 3.636940 5.302372 5.622408 25 C 3.524453 5.330149 2.522211 4.664464 4.887291 26 C 1.337823 4.499089 4.449078 5.117264 5.420613 27 H 7.101899 4.556166 7.318027 5.480404 6.856395 28 H 7.490039 6.056806 7.208492 6.338632 7.873048 29 H 8.447641 5.860666 6.968054 5.577118 6.892616 30 H 6.041283 3.859931 3.723229 2.638869 1.958560 31 H 4.712683 7.907216 6.903966 8.251409 8.667297 32 H 4.769492 7.815041 6.175019 7.845917 8.245998 33 H 4.282903 1.094946 4.213505 2.174579 2.808903 34 H 2.519457 1.092785 3.228836 2.166143 2.852144 35 H 4.159977 4.258761 1.096254 3.015624 2.902096 36 H 4.930775 2.146569 3.138625 1.094533 2.182698 37 H 4.423737 2.658743 3.349806 2.208832 1.099327 38 H 4.002510 4.274722 2.197979 3.340487 2.180464 39 H 2.443938 3.128305 2.167552 2.819161 2.166076 40 H 4.512780 5.860671 2.786892 4.954557 5.121159 41 H 2.059455 4.583183 5.176003 5.456481 5.735954 21 22 23 24 25 21 C 0.000000 22 C 5.477118 0.000000 23 C 3.155432 2.385020 0.000000 24 C 4.413335 1.409686 1.398876 0.000000 25 C 3.723359 3.511163 2.206129 2.116717 0.000000 26 C 4.523190 2.304180 2.217818 2.662321 4.354327 27 H 7.675406 8.840986 7.614750 8.487521 8.644896 28 H 8.250077 8.206421 7.368716 7.732286 7.577222 29 H 7.773642 9.939031 8.298628 9.054832 8.194837 30 H 3.220749 8.425338 6.042769 7.291324 6.164012 31 H 7.504468 2.035586 4.417878 3.312066 5.251208 32 H 7.013905 2.047197 3.999398 2.625859 4.083010 33 H 3.759015 6.963849 5.016176 6.347385 6.333570 34 H 3.016577 5.174774 3.318921 4.620625 4.914164 35 H 2.187731 5.559868 3.377340 4.202632 2.564698 36 H 3.296247 7.232960 4.996781 6.212226 5.386984 37 H 2.194873 7.113511 4.861483 6.241263 5.774970 38 H 1.092112 5.991431 3.797153 4.897272 4.020668 39 H 1.091789 4.894363 2.731118 4.045865 3.912182 40 H 4.068212 4.545516 3.234248 3.174104 1.083077 41 H 5.022308 3.265937 3.206799 3.750017 5.390537 26 27 28 29 30 26 C 0.000000 27 H 7.548945 0.000000 28 H 7.935067 3.844319 0.000000 29 H 9.346198 4.412454 3.635450 0.000000 30 H 7.339043 7.328092 8.327984 6.463078 0.000000 31 H 3.834722 10.134766 9.240709 11.461312 10.453417 32 H 4.344016 10.245248 8.902707 10.878230 9.875032 33 H 5.188313 4.573180 6.699783 6.206222 3.856505 34 H 3.450623 5.160965 6.491678 6.758281 4.518210 35 H 5.424046 8.011024 7.587883 7.055618 3.725011 36 H 6.136291 5.177872 6.049131 4.725757 2.361932 37 H 5.591721 6.923593 8.441108 7.453355 2.355186 38 H 5.227453 8.728543 9.228827 8.583486 3.436348 39 H 3.650430 7.622813 8.407613 8.297937 4.065393 40 H 5.417971 9.095488 7.802986 8.102142 6.092386 41 H 1.088059 7.422431 8.271092 9.691749 7.660943 31 32 33 34 35 31 H 0.000000 32 H 1.738695 0.000000 33 H 8.774927 8.788284 0.000000 34 H 6.995726 7.026939 1.791591 0.000000 35 H 7.513809 6.569187 5.066757 4.271446 0.000000 36 H 9.167479 8.695332 2.530353 3.056082 3.531024 37 H 9.097071 8.856707 2.495384 2.899113 3.952934 38 H 7.980576 7.396085 4.706847 4.072195 2.406020 39 H 6.880268 6.615855 3.624880 2.579669 3.043688 40 H 6.180684 4.853357 6.845089 5.608351 2.378999 41 H 4.482977 5.261172 5.081528 3.509913 6.210541 36 37 38 39 40 36 H 0.000000 37 H 2.775021 0.000000 38 H 4.113360 2.719597 0.000000 39 H 3.863633 2.421505 1.783523 0.000000 40 H 5.518258 6.105078 4.207360 4.503179 0.000000 41 H 6.456776 5.707521 5.752364 4.049545 6.438294 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.705223 0.252654 -1.037486 2 15 0 -4.353823 -1.356332 0.742537 3 8 0 -2.972472 -0.593227 0.376162 4 8 0 -1.121016 0.108818 -1.140672 5 8 0 -3.243040 -0.752443 -2.146540 6 8 0 -5.207214 -0.350655 1.636998 7 8 0 -3.871735 -2.439929 1.821398 8 8 0 0.589409 4.285457 0.731382 9 8 0 0.650899 1.234770 0.894790 10 8 0 -3.251026 1.624965 -0.997128 11 8 0 -5.065519 -1.842102 -0.463867 12 7 0 5.448636 -3.166146 0.055366 13 7 0 2.907621 0.572260 1.062092 14 7 0 4.227012 -1.057880 1.916927 15 7 0 4.288039 -2.090639 -1.651183 16 7 0 2.940962 -0.115985 -1.302776 17 6 0 -0.277389 1.273772 -1.358869 18 6 0 1.984202 1.695070 1.086865 19 6 0 -0.036450 2.050013 -0.065943 20 6 0 0.846866 3.299517 -0.264460 21 6 0 2.244994 2.751948 0.002578 22 6 0 4.611442 -2.175072 -0.348447 23 6 0 3.271432 -0.231856 -0.006974 24 6 0 4.093446 -1.218352 0.547980 25 6 0 3.505899 0.002748 2.174079 26 6 0 3.492357 -1.085023 -2.042168 27 1 0 -4.052337 -1.232346 -1.836138 28 1 0 -3.342796 -3.150025 1.419296 29 1 0 -4.686987 0.105355 2.320487 30 1 0 -0.332180 4.575508 0.639783 31 1 0 5.642886 -3.912234 -0.597454 32 1 0 5.549829 -3.346292 1.043921 33 1 0 -0.742752 1.911093 -2.117925 34 1 0 0.662033 0.865499 -1.739627 35 1 0 2.069298 2.125721 2.091390 36 1 0 -1.003805 2.327914 0.364170 37 1 0 0.747499 3.725536 -1.273001 38 1 0 2.928734 3.533853 0.339972 39 1 0 2.649280 2.275594 -0.892767 40 1 0 3.365113 0.438205 3.155716 41 1 0 3.258899 -1.061304 -3.104621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2606632 0.0947509 0.0834774 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2909.2554084308 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74543121 A.U. after 11 cycles Convg = 0.9714D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002979618 RMS 0.000642422 Step number 39 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.75D-01 DXMaxT set to 5.26D-01 Eigenvalues --- 0.00261 0.00322 0.00413 0.00444 0.00487 Eigenvalues --- 0.00605 0.01101 0.01316 0.01483 0.02101 Eigenvalues --- 0.02197 0.02224 0.02337 0.02361 0.02396 Eigenvalues --- 0.02664 0.02893 0.03047 0.03127 0.03313 Eigenvalues --- 0.04167 0.04308 0.04770 0.04872 0.05023 Eigenvalues --- 0.05145 0.05330 0.05431 0.05462 0.05498 Eigenvalues --- 0.05632 0.05994 0.06054 0.06303 0.06660 Eigenvalues --- 0.06978 0.07610 0.08059 0.09332 0.11688 Eigenvalues --- 0.12148 0.14189 0.14566 0.14632 0.14954 Eigenvalues --- 0.15503 0.15847 0.15939 0.15999 0.16002 Eigenvalues --- 0.16010 0.16060 0.16246 0.16314 0.16550 Eigenvalues --- 0.17323 0.17343 0.18539 0.19901 0.20295 Eigenvalues --- 0.21208 0.22294 0.23246 0.23556 0.23705 Eigenvalues --- 0.23863 0.24556 0.24899 0.25008 0.25037 Eigenvalues --- 0.25335 0.25731 0.26823 0.27760 0.28075 Eigenvalues --- 0.29465 0.32580 0.33908 0.34189 0.34257 Eigenvalues --- 0.34307 0.34412 0.34559 0.34706 0.38199 Eigenvalues --- 0.39056 0.39751 0.41374 0.42520 0.43290 Eigenvalues --- 0.44038 0.44458 0.47845 0.50253 0.50781 Eigenvalues --- 0.51092 0.51315 0.52115 0.53305 0.53574 Eigenvalues --- 0.55853 0.56482 0.59205 0.61100 0.61950 Eigenvalues --- 0.64600 0.68442 0.76449 0.77283 0.78055 Eigenvalues --- 0.89691 0.92880 0.95615 0.98353 0.99787 Eigenvalues --- 1.01090 1.183581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.008 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73911 -0.26863 -0.17503 -1.42513 1.12967 Cosine: 0.911 > 0.670 Length: 1.329 GDIIS step was calculated using 5 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.07262648 RMS(Int)= 0.00108503 Iteration 2 RMS(Cart)= 0.00333673 RMS(Int)= 0.00002642 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00002635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002635 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15383 0.00225 -0.00102 0.00310 0.00208 3.15591 R2 3.01235 -0.00264 0.00034 -0.00257 -0.00223 3.01012 R3 3.00548 0.00117 0.00315 -0.00091 0.00225 3.00772 R4 2.79192 -0.00069 -0.00049 -0.00017 -0.00066 2.79126 R5 3.06153 0.00044 0.00099 0.00279 0.00378 3.06530 R6 3.01156 -0.00036 0.00061 0.00033 0.00094 3.01251 R7 3.02978 0.00075 0.00202 -0.00015 0.00187 3.03164 R8 2.80158 0.00025 -0.00027 -0.00023 -0.00050 2.80108 R9 2.74917 -0.00208 -0.00063 -0.00228 -0.00290 2.74627 R10 1.87228 0.00120 -0.00076 -0.00045 -0.00121 1.87107 R11 1.83774 -0.00035 -0.00007 -0.00050 -0.00057 1.83717 R12 1.83770 0.00026 0.00014 -0.00004 0.00010 1.83780 R13 2.69249 -0.00022 -0.00000 -0.00077 -0.00077 2.69172 R14 1.83395 -0.00001 0.00007 -0.00003 0.00004 1.83400 R15 2.69010 0.00027 0.00094 -0.00033 0.00061 2.69071 R16 2.71232 -0.00044 -0.00047 0.00079 0.00033 2.71264 R17 2.56766 -0.00199 -0.00127 -0.00181 -0.00308 2.56458 R18 1.90905 -0.00061 -0.00071 -0.00051 -0.00121 1.90783 R19 1.90847 -0.00067 -0.00071 -0.00060 -0.00131 1.90716 R20 2.74760 0.00016 -0.00110 0.00105 -0.00005 2.74755 R21 2.61975 0.00018 -0.00056 0.00039 -0.00018 2.61957 R22 2.61766 0.00002 -0.00012 0.00014 0.00000 2.61766 R23 2.61685 -0.00003 0.00007 -0.00025 -0.00017 2.61667 R24 2.47191 0.00009 0.00029 -0.00002 0.00027 2.47217 R25 2.54155 0.00027 -0.00012 0.00043 0.00031 2.54186 R26 2.53339 -0.00015 0.00015 -0.00028 -0.00013 2.53327 R27 2.53656 0.00017 -0.00028 0.00045 0.00017 2.53673 R28 2.52812 0.00009 -0.00012 0.00004 -0.00008 2.52804 R29 2.88594 -0.00091 -0.00232 -0.00093 -0.00325 2.88269 R30 2.06915 -0.00047 -0.00100 -0.00041 -0.00141 2.06774 R31 2.06506 -0.00061 -0.00060 -0.00123 -0.00184 2.06323 R32 2.90347 0.00047 0.00109 0.00075 0.00184 2.90531 R33 2.07162 0.00001 0.00003 0.00009 0.00011 2.07173 R34 2.91589 0.00071 0.00084 0.00165 0.00249 2.91838 R35 2.06837 0.00114 0.00194 0.00111 0.00305 2.07142 R36 2.88200 -0.00018 -0.00101 0.00112 0.00010 2.88211 R37 2.07743 0.00006 -0.00009 0.00030 0.00021 2.07764 R38 2.06379 0.00005 0.00008 -0.00004 0.00004 2.06383 R39 2.06318 0.00023 0.00092 0.00016 0.00107 2.06426 R40 2.66392 0.00041 -0.00002 0.00098 0.00096 2.66488 R41 2.64349 -0.00014 -0.00017 0.00002 -0.00014 2.64335 R42 2.04672 -0.00005 -0.00020 0.00007 -0.00013 2.04659 R43 2.05613 -0.00008 -0.00036 0.00003 -0.00032 2.05581 A1 1.73984 -0.00074 -0.00019 0.00905 0.00896 1.74880 A2 1.78873 0.00291 0.00618 -0.00174 0.00448 1.79321 A3 1.96978 -0.00084 -0.00063 -0.00688 -0.00740 1.96239 A4 1.80689 -0.00064 -0.00332 -0.01078 -0.01415 1.79274 A5 2.04062 -0.00124 -0.00308 0.00056 -0.00250 2.03812 A6 2.07274 0.00078 0.00150 0.00946 0.01098 2.08372 A7 1.86113 0.00051 -0.00182 0.00257 0.00075 1.86188 A8 1.78661 -0.00071 0.00104 -0.00475 -0.00370 1.78291 A9 1.96019 0.00070 -0.00074 0.00634 0.00560 1.96579 A10 1.78221 0.00019 0.00050 -0.00245 -0.00196 1.78025 A11 1.98934 -0.00002 0.00359 -0.00197 0.00161 1.99095 A12 2.06062 -0.00068 -0.00277 -0.00030 -0.00307 2.05755 A13 2.17344 0.00298 -0.00106 -0.00849 -0.00956 2.16388 A14 2.11036 -0.00270 -0.00555 -0.00582 -0.01137 2.09899 A15 1.94321 0.00074 -0.00024 -0.00915 -0.00939 1.93381 A16 1.98659 -0.00025 0.00035 -0.00259 -0.00224 1.98435 A17 1.95932 0.00049 0.00117 0.00039 0.00156 1.96088 A18 1.88855 -0.00004 0.00029 0.00006 0.00036 1.88891 A19 1.93391 -0.00012 -0.00203 0.00084 -0.00120 1.93271 A20 2.05456 -0.00001 -0.00303 0.00230 -0.00075 2.05381 A21 2.07459 -0.00004 -0.00286 0.00232 -0.00055 2.07404 A22 2.07321 0.00006 -0.00189 0.00237 0.00046 2.07366 A23 2.24944 0.00023 -0.00179 0.00030 -0.00142 2.24803 A24 2.18722 -0.00016 0.00112 -0.00017 0.00101 2.18824 A25 1.84132 -0.00006 0.00082 -0.00081 0.00005 1.84136 A26 1.80815 0.00008 0.00023 -0.00000 0.00024 1.80839 A27 2.06270 -0.00002 -0.00003 0.00004 0.00001 2.06271 A28 1.94931 0.00008 -0.00011 -0.00010 -0.00022 1.94909 A29 1.95145 -0.00180 -0.00138 -0.00290 -0.00426 1.94720 A30 1.90034 0.00192 0.00223 0.00360 0.00595 1.90629 A31 1.82513 -0.00011 -0.00275 -0.00115 -0.00393 1.82119 A32 1.93703 -0.00178 -0.00422 -0.00358 -0.00781 1.92922 A33 1.92758 0.00146 0.00259 0.00119 0.00374 1.93131 A34 1.91908 0.00046 0.00374 0.00317 0.00687 1.92595 A35 1.92074 0.00001 -0.00096 -0.00046 -0.00142 1.91932 A36 1.86103 0.00010 -0.00024 0.00062 0.00038 1.86141 A37 1.90008 -0.00006 0.00184 0.00008 0.00192 1.90200 A38 1.99476 -0.00011 -0.00123 -0.00000 -0.00122 1.99354 A39 1.84386 0.00006 0.00064 0.00102 0.00166 1.84552 A40 1.94256 0.00000 0.00009 -0.00129 -0.00120 1.94136 A41 1.93215 -0.00005 -0.00337 0.00186 -0.00151 1.93064 A42 1.84619 0.00018 0.00070 0.00080 0.00149 1.84768 A43 1.88013 -0.00004 -0.00085 0.00064 -0.00020 1.87993 A44 1.97468 0.00004 -0.00030 0.00161 0.00131 1.97599 A45 1.89896 0.00009 0.00413 -0.00106 0.00307 1.90204 A46 1.92933 -0.00022 -0.00054 -0.00384 -0.00438 1.92495 A47 1.94657 0.00003 0.00002 0.00029 0.00031 1.94688 A48 1.86682 0.00009 -0.00046 0.00184 0.00139 1.86821 A49 1.93555 -0.00006 0.00026 -0.00067 -0.00042 1.93513 A50 1.78394 -0.00009 -0.00141 0.00085 -0.00056 1.78337 A51 1.96070 0.00004 0.00016 -0.00151 -0.00135 1.95935 A52 1.96345 0.00000 0.00131 -0.00052 0.00079 1.96424 A53 1.78742 -0.00008 -0.00233 0.00171 -0.00063 1.78679 A54 1.96138 0.00019 0.00210 -0.00101 0.00109 1.96247 A55 1.91927 0.00007 0.00049 0.00048 0.00098 1.92025 A56 1.95087 -0.00014 0.00033 -0.00129 -0.00096 1.94991 A57 1.93107 -0.00001 -0.00091 0.00017 -0.00074 1.93033 A58 1.91123 -0.00002 0.00018 0.00004 0.00022 1.91145 A59 2.07353 0.00007 0.00018 0.00021 0.00039 2.07392 A60 2.13229 0.00002 -0.00050 0.00039 -0.00011 2.13218 A61 2.07715 -0.00009 0.00026 -0.00049 -0.00023 2.07691 A62 2.25205 -0.00001 -0.00022 -0.00029 -0.00050 2.25155 A63 1.83105 0.00007 -0.00028 0.00046 0.00017 1.83122 A64 2.20003 -0.00007 0.00051 -0.00020 0.00031 2.20034 A65 2.30749 -0.00001 0.00045 -0.00007 0.00040 2.30789 A66 1.94672 -0.00003 0.00004 -0.00027 -0.00020 1.94652 A67 2.02891 0.00004 -0.00049 0.00031 -0.00018 2.02873 A68 1.99726 -0.00006 -0.00080 0.00048 -0.00033 1.99692 A69 2.10149 0.00003 0.00085 -0.00034 0.00052 2.10201 A70 2.18442 0.00003 -0.00006 -0.00014 -0.00019 2.18423 A71 2.24820 0.00006 -0.00015 0.00046 0.00033 2.24853 A72 2.01361 -0.00005 0.00007 -0.00028 -0.00019 2.01342 A73 2.02134 -0.00001 0.00007 -0.00021 -0.00011 2.02122 D1 -2.67187 -0.00051 0.01626 -0.01546 0.00077 -2.67110 D2 -0.81641 -0.00069 0.01408 -0.02469 -0.01051 -0.82692 D3 1.43356 0.00186 0.02031 -0.01840 0.00183 1.43539 D4 -2.26234 0.00211 0.02675 0.07170 0.09852 -2.16381 D5 2.18013 -0.00059 0.02115 0.07348 0.09468 2.27481 D6 -0.13453 -0.00009 0.02466 0.06987 0.09440 -0.04014 D7 0.65657 0.00125 0.03400 0.06099 0.09507 0.75164 D8 2.45996 0.00115 0.03486 0.06707 0.10189 2.56185 D9 -1.52734 -0.00056 0.02858 0.06528 0.09380 -1.43354 D10 -1.67112 -0.00015 -0.03817 -0.01808 -0.05626 -1.72738 D11 2.74735 -0.00025 -0.03854 -0.01442 -0.05297 2.69438 D12 0.51977 0.00065 -0.03542 -0.01455 -0.04995 0.46982 D13 -0.76274 0.00061 0.00172 0.02001 0.02173 -0.74101 D14 1.10512 0.00007 0.00247 0.01471 0.01719 1.12230 D15 -2.93584 -0.00065 0.00159 0.01128 0.01288 -2.92296 D16 -1.23903 0.00021 -0.00900 0.04936 0.04036 -1.19866 D17 3.11922 -0.00018 -0.00754 0.04884 0.04131 -3.12266 D18 0.92292 0.00013 -0.01082 0.05361 0.04278 0.96570 D19 1.40081 -0.00127 -0.05951 -0.00625 -0.06569 1.33511 D20 -0.74580 0.00085 -0.05473 -0.00229 -0.05710 -0.80290 D21 -2.79638 -0.00052 -0.05877 -0.00706 -0.06581 -2.86219 D22 -1.09582 -0.00006 0.00180 0.01044 0.01224 -1.08358 D23 -3.03281 -0.00001 0.00370 0.00830 0.01200 -3.02080 D24 1.10359 -0.00003 0.00222 0.00816 0.01038 1.11397 D25 -2.33809 0.00011 -0.00555 0.00116 -0.00439 -2.34248 D26 -0.16560 0.00004 -0.00780 0.00128 -0.00652 -0.17212 D27 1.93192 0.00006 -0.00683 0.00015 -0.00668 1.92523 D28 1.92194 0.00012 0.00103 0.00648 0.00751 1.92945 D29 -0.22330 -0.00001 0.00292 0.00293 0.00585 -0.21745 D30 -2.28692 0.00017 0.00360 0.00665 0.01025 -2.27667 D31 -0.21749 0.00002 -0.01063 0.01190 0.00127 -0.21622 D32 2.94682 0.00004 -0.00770 0.00642 -0.00127 2.94555 D33 -2.93341 -0.00001 0.00935 -0.00609 0.00326 -2.93015 D34 0.23091 0.00001 0.01229 -0.01157 0.00071 0.23162 D35 1.20578 0.00014 0.00135 -0.00347 -0.00213 1.20365 D36 -0.88740 0.00008 0.00319 -0.00394 -0.00075 -0.88816 D37 -3.02897 0.00010 0.00338 -0.00305 0.00034 -3.02863 D38 -1.81012 0.00012 -0.00272 0.00481 0.00209 -1.80803 D39 2.37988 0.00006 -0.00087 0.00434 0.00347 2.38334 D40 0.23831 0.00008 -0.00068 0.00523 0.00456 0.24287 D41 0.09556 -0.00005 -0.00184 0.00436 0.00250 0.09806 D42 -3.05662 0.00003 -0.00021 0.00071 0.00049 -3.05613 D43 3.13081 -0.00005 0.00164 -0.00262 -0.00099 3.12982 D44 -0.02137 0.00004 0.00328 -0.00627 -0.00300 -0.02437 D45 3.06140 0.00009 0.00285 -0.00459 -0.00177 3.05963 D46 -0.08652 0.00005 0.00245 -0.00511 -0.00268 -0.08920 D47 0.02124 0.00006 -0.00028 0.00203 0.00175 0.02299 D48 -3.12668 0.00001 -0.00068 0.00152 0.00084 -3.12583 D49 -3.13297 -0.00001 0.00040 -0.00447 -0.00409 -3.13706 D50 -0.00395 0.00015 0.00503 -0.00740 -0.00237 -0.00632 D51 -0.01080 -0.00013 -0.00286 0.00321 0.00035 -0.01045 D52 3.13747 -0.00008 -0.00244 0.00375 0.00130 3.13877 D53 -3.10832 -0.00004 0.00173 -0.00435 -0.00261 -3.11094 D54 0.01127 -0.00005 -0.00112 0.00097 -0.00015 0.01113 D55 -0.00785 0.00019 0.00345 -0.00110 0.00234 -0.00551 D56 -3.14006 -0.00021 -0.00509 0.00287 -0.00222 3.14090 D57 3.13660 0.00012 0.00356 -0.00705 -0.00349 3.13311 D58 0.00766 0.00002 0.00161 -0.00269 -0.00108 0.00658 D59 -0.00163 -0.00017 -0.00354 0.00184 -0.00171 -0.00333 D60 3.13055 0.00023 0.00503 -0.00215 0.00287 3.13342 D61 1.08060 -0.00012 -0.00076 0.00361 0.00291 1.08350 D62 -3.13380 0.00010 -0.00241 0.00699 0.00463 -3.12917 D63 -0.98229 -0.00009 -0.00028 0.00238 0.00216 -0.98013 D64 -3.07696 -0.00017 -0.00152 0.00367 0.00208 -3.07488 D65 -1.00818 0.00005 -0.00318 0.00704 0.00381 -1.00437 D66 1.14334 -0.00014 -0.00104 0.00243 0.00134 1.14467 D67 -0.94397 0.00020 0.00196 0.00607 0.00803 -0.93594 D68 1.12481 0.00042 0.00031 0.00944 0.00975 1.13457 D69 -3.00686 0.00023 0.00244 0.00484 0.00728 -2.99958 D70 0.48542 0.00005 0.00956 -0.00485 0.00471 0.49013 D71 2.58146 -0.00008 0.00957 -0.00585 0.00372 2.58518 D72 -1.56788 0.00007 0.01162 -0.00616 0.00546 -1.56242 D73 2.61171 0.00006 0.00740 -0.00499 0.00241 2.61413 D74 -1.57543 -0.00006 0.00742 -0.00599 0.00143 -1.57401 D75 0.55841 0.00008 0.00946 -0.00630 0.00317 0.56157 D76 -1.58452 0.00006 0.00744 -0.00461 0.00283 -1.58169 D77 0.51152 -0.00006 0.00745 -0.00561 0.00184 0.51336 D78 2.64536 0.00009 0.00950 -0.00592 0.00358 2.64894 D79 -1.47227 0.00002 0.00479 -0.00880 -0.00401 -1.47628 D80 0.51687 0.00009 0.00353 -0.00610 -0.00258 0.51429 D81 2.62542 0.00005 0.00432 -0.00696 -0.00265 2.62277 D82 2.69292 -0.00006 0.00867 -0.01259 -0.00392 2.68901 D83 -1.60112 0.00001 0.00741 -0.00989 -0.00249 -1.60361 D84 0.50743 -0.00003 0.00819 -0.01076 -0.00256 0.50486 D85 0.55826 -0.00003 0.00391 -0.00951 -0.00560 0.55266 D86 2.54740 0.00003 0.00265 -0.00682 -0.00417 2.54323 D87 -1.62723 -0.00000 0.00343 -0.00768 -0.00424 -1.63148 D88 1.45210 0.00010 -0.00790 0.00799 0.00009 1.45219 D89 -0.65124 -0.00001 -0.00916 0.00880 -0.00035 -0.65159 D90 -2.78620 0.00013 -0.00898 0.00954 0.00056 -2.78565 D91 -0.59508 0.00008 -0.00709 0.00653 -0.00056 -0.59564 D92 -2.69842 -0.00003 -0.00835 0.00735 -0.00100 -2.69942 D93 1.44980 0.00011 -0.00818 0.00809 -0.00009 1.44971 D94 -2.70172 0.00009 -0.00707 0.00808 0.00100 -2.70072 D95 1.47813 -0.00002 -0.00834 0.00889 0.00056 1.47869 D96 -0.65684 0.00012 -0.00816 0.00963 0.00147 -0.65537 D97 -0.04176 0.00008 0.00145 0.00073 0.00219 -0.03958 D98 3.11287 -0.00008 -0.00336 0.00377 0.00041 3.11328 D99 3.12260 0.00009 0.00439 -0.00477 -0.00037 3.12223 D100 -0.00596 -0.00007 -0.00042 -0.00173 -0.00215 -0.00810 D101 0.01643 -0.00012 -0.00528 0.00872 0.00344 0.01987 D102 -3.13554 0.00001 -0.00144 0.00630 0.00486 -3.13068 D103 -3.13533 -0.00004 -0.00371 0.00521 0.00150 -3.13383 D104 -0.00412 0.00009 0.00013 0.00279 0.00291 -0.00120 Item Value Threshold Converged? Maximum Force 0.002980 0.002500 NO RMS Force 0.000642 0.001667 YES Maximum Displacement 0.312256 0.010000 NO RMS Displacement 0.072850 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906610 0.000000 3 O 1.670036 1.622088 0.000000 4 O 1.592886 4.024706 2.503669 0.000000 5 O 1.591618 3.156415 2.548509 2.487302 0.000000 6 O 3.739994 1.594149 2.580057 4.982503 4.329990 7 O 4.082255 1.604276 2.510091 4.774141 4.319565 8 O 5.433375 7.309002 5.887644 4.879844 6.922451 9 O 3.931274 5.482468 3.947258 2.917358 5.267263 10 O 1.477069 3.611016 2.617953 2.615126 2.649962 11 O 3.190934 1.482265 2.584318 4.459612 2.714263 12 N 8.912878 9.991437 8.800430 7.449303 9.298601 13 N 5.961516 7.396717 5.923714 4.619033 7.035640 14 N 7.613015 8.557027 7.285437 6.273660 8.471399 15 N 7.424959 9.036240 7.702250 5.877901 7.719090 16 N 5.669983 7.662570 6.139488 4.082768 6.315290 17 C 2.642447 5.250684 3.667802 1.453262 3.697023 18 C 5.290812 6.884259 5.364016 4.136220 6.578430 19 C 3.305753 5.429334 3.851264 2.463477 4.710091 20 C 4.696739 6.914750 5.364486 3.846755 6.053513 21 C 5.600892 7.675786 6.086631 4.429708 6.856814 22 C 7.745467 9.065074 7.767210 6.235035 8.203521 23 C 6.068086 7.681803 6.203794 4.557179 6.880097 24 C 7.118885 8.393022 7.040243 5.647934 7.823633 25 C 6.947997 7.957147 6.627259 5.694304 7.999714 26 C 6.444182 8.363825 6.931660 4.865061 6.809255 27 H 2.152391 2.629776 2.578858 3.307446 0.990125 28 H 4.199070 2.169347 2.765550 4.664388 4.224528 29 H 3.927185 2.175339 2.677703 4.981025 4.809963 30 H 5.132902 6.961947 5.638039 4.859180 6.637610 31 H 9.354468 10.436986 9.296392 7.900513 9.584034 32 H 9.234092 10.077883 8.950894 7.831525 9.696735 33 H 2.798295 5.636400 4.159774 2.087177 3.715095 34 H 3.491842 6.001636 4.421124 2.022463 4.282359 35 H 5.937035 7.227224 5.808331 4.964812 7.320848 36 H 2.955196 4.830899 3.373345 2.679234 4.506764 37 H 4.873264 7.373623 5.835025 4.069977 6.088363 38 H 6.618106 8.629184 7.065835 5.506083 7.913408 39 H 5.703353 7.967713 6.349072 4.358139 6.769267 40 H 7.317523 8.095994 6.846448 6.219381 8.486233 41 H 6.491020 8.606694 7.193587 4.959263 6.677695 6 7 8 9 10 6 O 0.000000 7 O 2.485668 0.000000 8 O 7.235912 7.956194 0.000000 9 O 5.933061 5.736466 3.060648 0.000000 10 O 3.862350 4.981346 4.908534 4.306990 0.000000 11 O 2.581883 2.644887 8.257649 6.507246 3.904121 12 N 11.087782 9.482919 8.919794 6.561237 9.981548 13 N 8.017603 7.308248 4.390569 2.356973 6.541468 14 N 9.305046 8.074303 6.573134 4.366744 8.432266 15 N 10.196806 8.883486 7.744355 5.544316 8.432871 16 N 8.614983 7.804780 5.386247 3.444801 6.425614 17 C 5.954104 6.021961 3.766153 2.435099 2.991825 18 C 7.292658 7.031327 2.964465 1.423861 5.584304 19 C 5.802903 6.070709 2.455550 1.435469 3.321081 20 C 7.146710 7.576052 1.424395 2.378562 4.428368 21 C 8.057103 8.079836 2.372386 2.376042 5.647003 22 C 10.134769 8.726192 7.685719 5.370175 8.750620 23 C 8.533435 7.606455 5.304547 3.132056 6.830264 24 C 9.301164 8.069517 6.527173 4.238652 8.006205 25 C 8.537485 7.602111 5.380378 3.361029 7.598975 26 C 9.471247 8.429262 6.702226 4.694971 7.341693 27 H 3.818658 3.864051 7.579220 5.910909 3.050499 28 H 3.370557 0.972522 8.251685 5.777959 5.317855 29 H 0.972187 2.723694 6.647322 5.435425 3.963861 30 H 6.752237 7.752896 0.970509 3.489378 4.379576 31 H 11.624296 9.929839 9.718343 7.319898 10.485487 32 H 11.106315 9.437415 9.106179 6.704878 10.299845 33 H 6.246373 6.628978 3.929840 3.381317 2.742470 34 H 6.847571 6.606101 4.226136 2.656709 4.034482 35 H 7.439923 7.280077 2.948847 2.060217 6.111166 36 H 4.968139 5.604634 2.546464 2.054149 2.657632 37 H 7.647442 8.192741 2.086554 3.304511 4.472271 38 H 8.899856 9.005266 2.488783 3.286190 6.547198 39 H 8.530517 8.384425 3.305314 2.875856 5.896307 40 H 8.494160 7.682693 5.331002 3.621567 7.854129 41 H 9.768391 8.816460 7.096966 5.294293 7.360292 11 12 13 14 15 11 O 0.000000 12 N 10.669343 0.000000 13 N 8.393450 4.629912 0.000000 14 N 9.564758 3.066159 2.264582 0.000000 15 N 9.535306 2.326236 4.044594 3.715513 0.000000 16 N 8.274576 4.174463 2.462908 3.592617 2.415721 17 C 5.766771 7.385934 4.065312 6.040044 5.684496 18 C 7.921720 6.056412 1.453939 3.646853 5.208111 19 C 6.264962 7.569444 3.482323 5.635595 6.193693 20 C 7.732328 7.939927 3.666939 5.930733 6.541044 21 C 8.559156 6.725493 2.512317 4.702223 5.505068 22 C 9.739138 1.357117 3.527475 2.555569 1.345096 23 C 8.493342 3.652955 1.386217 2.301189 2.681843 24 C 9.231723 2.422410 2.208354 1.384685 2.374249 25 C 9.055801 4.278177 1.385208 1.308217 4.430730 26 C 8.831625 3.542423 3.566865 4.026714 1.340547 27 H 1.834182 9.951474 7.738838 9.085326 8.497258 28 H 2.880965 8.863512 7.128701 7.723615 8.296155 29 H 3.417830 10.800683 7.506218 8.804266 10.010054 30 H 7.861334 9.674170 5.163270 7.354610 8.423834 31 H 11.002384 1.009582 5.506980 4.057918 2.500686 32 H 10.853493 1.009226 4.724588 2.782887 3.227938 33 H 5.967169 8.300987 5.022849 7.056661 6.452704 34 H 6.477910 6.511336 3.608590 5.459319 4.682170 35 H 8.392297 6.601914 2.044667 3.853047 6.059208 36 H 5.726304 8.481963 4.343513 6.420407 7.186579 37 H 8.018487 8.444396 4.479803 6.721007 6.816186 38 H 9.562668 7.158795 3.048340 5.026944 6.113027 39 H 8.717072 6.188105 2.607189 4.637831 4.719084 40 H 9.308960 5.190534 2.147473 2.124989 5.509827 41 H 8.907918 4.381683 4.488720 5.113801 2.056657 16 17 18 19 20 16 N 0.000000 17 C 3.510568 0.000000 18 C 3.145267 3.358686 0.000000 19 C 3.882790 1.525454 2.352724 0.000000 20 C 4.136024 2.563067 2.386382 1.544339 0.000000 21 C 3.222543 3.226974 1.537424 2.388496 1.525145 22 C 2.818344 6.073053 4.892662 6.288319 6.643344 23 C 1.342378 4.089137 2.561538 4.018494 4.290410 24 C 2.443302 5.384338 3.636598 5.302129 5.621789 25 C 3.524403 5.332144 2.522847 4.664114 4.888140 26 C 1.337780 4.504211 4.447161 5.116404 5.417474 27 H 7.173846 4.570660 7.275796 5.432144 6.822833 28 H 7.437080 5.987305 7.029070 6.196041 7.724752 29 H 8.355150 5.801438 6.729363 5.410614 6.688621 30 H 6.036763 3.854780 3.718994 2.634564 1.958456 31 H 4.710431 7.910184 6.901615 8.249878 8.663505 32 H 4.767168 7.816471 6.173391 7.843993 8.243426 33 H 4.287404 1.094201 4.208853 2.166877 2.800750 34 H 2.525272 1.091813 3.234078 2.166588 2.860076 35 H 4.158805 4.257894 1.096314 3.013451 2.900039 36 H 4.932356 2.148521 3.136000 1.096146 2.181891 37 H 4.420966 2.658672 3.350396 2.209125 1.099437 38 H 3.997597 4.276301 2.199626 3.341040 2.179846 39 H 2.439031 3.130702 2.169543 2.819225 2.166018 40 H 4.512764 5.862237 2.788566 4.954768 5.123210 41 H 2.059207 4.589370 5.173685 5.455935 5.731882 21 22 23 24 25 21 C 0.000000 22 C 5.473953 0.000000 23 C 3.153417 2.385254 0.000000 24 C 4.411732 1.410194 1.398801 0.000000 25 C 3.724743 3.511971 2.206094 2.116955 0.000000 26 C 4.517958 2.304270 2.217688 2.662432 4.354341 27 H 7.660390 8.915361 7.647099 8.520903 8.612756 28 H 8.098767 8.167360 7.269468 7.637255 7.397120 29 H 7.556145 9.849707 8.155678 8.913206 7.961372 30 H 3.221021 8.421535 6.038653 7.287210 6.159869 31 H 7.498684 2.033160 4.415624 3.310262 5.250291 32 H 7.010266 2.044840 3.997066 2.623742 4.082368 33 H 3.754034 6.969803 5.018687 6.350291 6.332297 34 H 3.026284 5.177958 3.323932 4.623834 4.917804 35 H 2.187775 5.561804 3.377902 4.204586 2.568046 36 H 3.295163 7.236356 4.997552 6.213187 5.385056 37 H 2.195563 7.111796 4.860837 6.240725 5.776376 38 H 1.092132 5.987271 3.795099 4.895678 4.023288 39 H 1.092357 4.890959 2.730028 4.044971 3.915058 40 H 4.071330 4.546187 3.234274 3.174199 1.083007 41 H 5.015699 3.265808 3.206533 3.749968 5.390353 26 27 28 29 30 26 C 0.000000 27 H 7.659542 0.000000 28 H 7.929621 3.836489 0.000000 29 H 9.297509 4.458641 3.631229 0.000000 30 H 7.334542 7.231395 8.133900 6.193752 0.000000 31 H 3.832379 10.229731 9.242380 11.406173 10.447238 32 H 4.341576 10.292198 8.841498 10.765175 9.869186 33 H 5.195275 4.610598 6.654688 6.174015 3.843183 34 H 3.454277 5.204644 6.431420 6.696832 4.520337 35 H 5.423256 7.938755 7.372363 6.760979 3.717341 36 H 6.139308 5.090438 5.890081 4.541523 2.350421 37 H 5.587950 6.916071 8.322082 7.289219 2.358556 38 H 5.221048 8.706458 9.061986 8.333349 3.438181 39 H 3.644136 7.644259 8.292127 8.125420 4.066227 40 H 5.417963 9.033440 7.585655 7.822707 6.088921 41 H 1.087888 7.567630 8.302463 9.681482 7.656437 31 32 33 34 35 31 H 0.000000 32 H 1.737782 0.000000 33 H 8.779568 8.790058 0.000000 34 H 6.994875 7.025721 1.794487 0.000000 35 H 7.514137 6.570837 5.058931 4.275607 0.000000 36 H 9.169350 8.695263 2.525888 3.058507 3.524552 37 H 9.092404 8.853698 2.486584 2.907432 3.951567 38 H 7.973716 7.392548 4.700717 4.082397 2.407270 39 H 6.873874 6.612205 3.622180 2.590539 3.045449 40 H 6.179844 4.852953 6.842492 5.612114 2.383801 41 H 4.480708 5.258705 5.090876 3.513971 6.208874 36 37 38 39 40 36 H 0.000000 37 H 2.774788 0.000000 38 H 4.111175 2.719809 0.000000 39 H 3.863843 2.421504 1.784143 0.000000 40 H 5.515503 6.107773 4.212369 4.507585 0.000000 41 H 6.461120 5.702305 5.743832 4.041163 6.438103 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.691160 0.200467 1.097417 2 15 0 4.293410 -1.351410 -0.766143 3 8 0 2.918585 -0.596497 -0.352461 4 8 0 1.110743 0.068970 1.246669 5 8 0 3.232374 -0.849697 2.163950 6 8 0 5.097830 -0.351320 -1.711680 7 8 0 3.773115 -2.452240 -1.810732 8 8 0 -0.431049 4.225353 -0.792996 9 8 0 -0.574392 1.168924 -0.865533 10 8 0 3.246454 1.569090 1.081558 11 8 0 5.062522 -1.821185 0.410670 12 7 0 -5.524827 -3.058993 -0.048384 13 7 0 -2.842521 0.568310 -1.089531 14 7 0 -4.178018 -1.052895 -1.935977 15 7 0 -4.389490 -1.962299 1.660313 16 7 0 -2.970246 -0.042250 1.293076 17 6 0 0.289138 1.256565 1.409624 18 6 0 -1.885903 1.662867 -1.117210 19 6 0 0.106318 1.997476 0.088777 20 6 0 -0.747704 3.277294 0.221801 21 6 0 -2.151632 2.759358 -0.072811 22 6 0 -4.672970 -2.080847 0.350783 23 6 0 -3.262402 -0.191253 -0.008623 24 6 0 -4.095118 -1.171291 -0.558856 25 6 0 -3.419135 -0.021167 -2.202559 26 6 0 -3.574779 -0.969438 2.044421 27 1 0 4.076746 -1.262998 1.853201 28 1 0 3.237046 -3.142539 -1.384217 29 1 0 4.539608 0.101682 -2.366146 30 1 0 0.498172 4.484566 -0.686955 31 1 0 -5.762803 -3.775737 0.621618 32 1 0 -5.596538 -3.270164 -1.032661 33 1 0 0.747001 1.911608 2.156991 34 1 0 -0.667378 0.875979 1.773338 35 1 0 -1.925409 2.066695 -2.135673 36 1 0 1.092639 2.239793 -0.323521 37 1 0 -0.666479 3.730322 1.220265 38 1 0 -2.802181 3.549408 -0.454073 39 1 0 -2.595938 2.321813 0.824067 40 1 0 -3.234448 0.377786 -3.192323 41 1 0 -3.377224 -0.915771 3.112874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639798 0.0952548 0.0848595 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2917.2586006441 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74575160 A.U. after 16 cycles Convg = 0.6107D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002349193 RMS 0.000318836 Step number 40 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 2.92D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00230 0.00311 0.00397 0.00449 0.00496 Eigenvalues --- 0.00630 0.01120 0.01308 0.01475 0.02101 Eigenvalues --- 0.02194 0.02224 0.02337 0.02364 0.02396 Eigenvalues --- 0.02726 0.02894 0.03056 0.03128 0.03311 Eigenvalues --- 0.04145 0.04319 0.04658 0.04869 0.05019 Eigenvalues --- 0.05138 0.05342 0.05435 0.05475 0.05498 Eigenvalues --- 0.05655 0.05995 0.06089 0.06312 0.06652 Eigenvalues --- 0.06976 0.07616 0.08050 0.09339 0.11691 Eigenvalues --- 0.11854 0.14191 0.14416 0.14700 0.15023 Eigenvalues --- 0.15479 0.15832 0.15910 0.15966 0.16000 Eigenvalues --- 0.16007 0.16020 0.16278 0.16326 0.16447 Eigenvalues --- 0.17297 0.17396 0.18207 0.19878 0.20284 Eigenvalues --- 0.21170 0.22340 0.23311 0.23535 0.23739 Eigenvalues --- 0.23923 0.24709 0.24899 0.25011 0.25013 Eigenvalues --- 0.25279 0.26016 0.26585 0.27686 0.28115 Eigenvalues --- 0.30301 0.32697 0.33910 0.34214 0.34244 Eigenvalues --- 0.34287 0.34444 0.34560 0.34979 0.38200 Eigenvalues --- 0.38969 0.39750 0.41400 0.42563 0.43276 Eigenvalues --- 0.44038 0.44461 0.47731 0.50251 0.50785 Eigenvalues --- 0.51093 0.51291 0.52135 0.53307 0.53595 Eigenvalues --- 0.55858 0.56481 0.59552 0.61101 0.61848 Eigenvalues --- 0.63845 0.68269 0.76466 0.77245 0.78075 Eigenvalues --- 0.89551 0.91708 0.95653 0.98308 0.99847 Eigenvalues --- 1.00977 1.199191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.156 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17103 -0.17181 0.10067 -0.14203 -0.10258 DIIS coeff's: 0.14473 Cosine: 0.957 > 0.500 Length: 1.006 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02598351 RMS(Int)= 0.00021351 Iteration 2 RMS(Cart)= 0.00039820 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15591 0.00182 0.00054 0.00044 0.00098 3.15689 R2 3.01012 -0.00108 -0.00057 -0.00119 -0.00176 3.00836 R3 3.00772 0.00031 0.00111 -0.00008 0.00103 3.00875 R4 2.79126 -0.00003 -0.00033 0.00010 -0.00023 2.79102 R5 3.06530 -0.00012 0.00065 -0.00004 0.00061 3.06592 R6 3.01251 -0.00060 0.00013 -0.00074 -0.00060 3.01190 R7 3.03164 0.00048 0.00084 0.00011 0.00096 3.03260 R8 2.80108 -0.00003 -0.00015 -0.00005 -0.00020 2.80088 R9 2.74627 -0.00018 -0.00081 0.00001 -0.00081 2.74546 R10 1.87107 0.00101 -0.00024 0.00061 0.00037 1.87144 R11 1.83717 -0.00006 -0.00022 0.00023 0.00001 1.83718 R12 1.83780 0.00010 -0.00000 0.00034 0.00034 1.83814 R13 2.69172 -0.00008 -0.00020 0.00020 0.00000 2.69172 R14 1.83400 -0.00003 0.00000 -0.00003 -0.00003 1.83396 R15 2.69071 0.00005 0.00034 -0.00008 0.00025 2.69096 R16 2.71264 -0.00031 -0.00019 -0.00102 -0.00121 2.71144 R17 2.56458 -0.00050 -0.00123 -0.00065 -0.00188 2.56270 R18 1.90783 0.00000 -0.00050 0.00014 -0.00036 1.90748 R19 1.90716 -0.00002 -0.00052 0.00010 -0.00042 1.90674 R20 2.74755 0.00013 -0.00019 -0.00024 -0.00043 2.74711 R21 2.61957 0.00031 -0.00013 0.00072 0.00058 2.62015 R22 2.61766 0.00001 -0.00003 0.00016 0.00013 2.61779 R23 2.61667 0.00000 -0.00006 0.00027 0.00022 2.61689 R24 2.47217 -0.00004 0.00013 -0.00027 -0.00014 2.47203 R25 2.54186 0.00022 0.00012 0.00039 0.00050 2.54237 R26 2.53327 -0.00012 -0.00001 -0.00027 -0.00028 2.53299 R27 2.53673 0.00018 0.00002 0.00026 0.00028 2.53701 R28 2.52804 0.00011 -0.00002 0.00018 0.00017 2.52821 R29 2.88269 0.00047 -0.00112 0.00171 0.00059 2.88328 R30 2.06774 0.00001 -0.00044 -0.00006 -0.00050 2.06724 R31 2.06323 -0.00009 -0.00042 -0.00001 -0.00043 2.06280 R32 2.90531 -0.00004 0.00063 -0.00036 0.00027 2.90558 R33 2.07173 -0.00003 0.00001 -0.00004 -0.00002 2.07171 R34 2.91838 0.00018 0.00085 0.00008 0.00093 2.91931 R35 2.07142 -0.00006 0.00105 -0.00015 0.00091 2.07232 R36 2.88211 -0.00019 -0.00025 -0.00029 -0.00054 2.88157 R37 2.07764 -0.00000 0.00003 -0.00007 -0.00004 2.07759 R38 2.06383 0.00005 0.00004 0.00006 0.00011 2.06394 R39 2.06426 -0.00014 0.00037 -0.00048 -0.00011 2.06415 R40 2.66488 0.00016 0.00027 0.00028 0.00055 2.66543 R41 2.64335 -0.00011 -0.00011 -0.00039 -0.00050 2.64285 R42 2.04659 -0.00000 -0.00010 0.00017 0.00006 2.04665 R43 2.05581 0.00004 -0.00017 0.00029 0.00013 2.05594 A1 1.74880 -0.00032 0.00056 0.00213 0.00272 1.75152 A2 1.79321 0.00140 0.00272 -0.00066 0.00205 1.79526 A3 1.96239 -0.00061 -0.00149 -0.00212 -0.00359 1.95879 A4 1.79274 -0.00052 -0.00255 -0.00277 -0.00533 1.78741 A5 2.03812 -0.00011 -0.00114 0.00071 -0.00043 2.03769 A6 2.08372 0.00024 0.00205 0.00254 0.00459 2.08831 A7 1.86188 0.00009 0.00016 0.00022 0.00038 1.86225 A8 1.78291 0.00004 -0.00072 0.00135 0.00063 1.78354 A9 1.96579 0.00003 0.00068 -0.00161 -0.00094 1.96486 A10 1.78025 0.00004 -0.00004 -0.00073 -0.00078 1.77948 A11 1.99095 -0.00026 0.00093 -0.00100 -0.00007 1.99087 A12 2.05755 0.00009 -0.00112 0.00198 0.00086 2.05840 A13 2.16388 0.00235 -0.00166 0.00017 -0.00150 2.16239 A14 2.09899 0.00084 -0.00223 0.00325 0.00102 2.10001 A15 1.93381 0.00083 -0.00086 -0.00058 -0.00144 1.93237 A16 1.98435 -0.00019 -0.00025 -0.00086 -0.00111 1.98325 A17 1.96088 0.00010 0.00062 -0.00012 0.00050 1.96138 A18 1.88891 -0.00015 0.00019 -0.00095 -0.00075 1.88816 A19 1.93271 0.00018 -0.00054 0.00053 -0.00002 1.93269 A20 2.05381 0.00008 0.00080 -0.00003 0.00072 2.05453 A21 2.07404 0.00005 0.00081 0.00010 0.00086 2.07490 A22 2.07366 -0.00007 0.00129 -0.00059 0.00065 2.07431 A23 2.24803 0.00047 -0.00034 0.00058 0.00027 2.24830 A24 2.18824 -0.00038 0.00016 -0.00001 0.00018 2.18841 A25 1.84136 -0.00008 0.00017 -0.00016 0.00002 1.84138 A26 1.80839 0.00004 0.00010 0.00009 0.00019 1.80858 A27 2.06271 0.00003 -0.00001 0.00021 0.00020 2.06291 A28 1.94909 0.00009 -0.00003 -0.00003 -0.00006 1.94903 A29 1.94720 0.00083 -0.00262 0.00468 0.00207 1.94926 A30 1.90629 0.00004 0.00182 -0.00061 0.00125 1.90754 A31 1.82119 -0.00034 0.00020 -0.00014 0.00005 1.82125 A32 1.92922 -0.00079 -0.00256 -0.00447 -0.00703 1.92219 A33 1.93131 0.00002 0.00125 -0.00044 0.00080 1.93211 A34 1.92595 0.00028 0.00212 0.00130 0.00342 1.92937 A35 1.91932 0.00009 -0.00039 0.00071 0.00032 1.91965 A36 1.86141 -0.00011 0.00006 0.00025 0.00030 1.86171 A37 1.90200 -0.00008 0.00056 -0.00152 -0.00096 1.90104 A38 1.99354 0.00019 -0.00031 0.00011 -0.00019 1.99334 A39 1.84552 -0.00014 0.00037 -0.00062 -0.00025 1.84526 A40 1.94136 0.00004 -0.00026 0.00098 0.00072 1.94208 A41 1.93064 0.00026 -0.00073 0.00269 0.00196 1.93260 A42 1.84768 -0.00014 0.00033 0.00026 0.00059 1.84827 A43 1.87993 0.00004 -0.00033 0.00060 0.00028 1.88021 A44 1.97599 0.00001 0.00010 0.00031 0.00041 1.97640 A45 1.90204 -0.00010 0.00125 -0.00095 0.00030 1.90233 A46 1.92495 -0.00005 -0.00071 -0.00285 -0.00355 1.92140 A47 1.94688 0.00004 0.00013 0.00100 0.00113 1.94801 A48 1.86821 -0.00007 0.00013 0.00030 0.00043 1.86864 A49 1.93513 0.00001 0.00000 0.00001 0.00001 1.93514 A50 1.78337 0.00005 -0.00036 0.00019 -0.00017 1.78320 A51 1.95935 -0.00001 -0.00024 -0.00023 -0.00047 1.95888 A52 1.96424 -0.00002 0.00035 -0.00124 -0.00090 1.96334 A53 1.78679 0.00003 -0.00053 0.00133 0.00079 1.78758 A54 1.96247 -0.00000 0.00067 -0.00092 -0.00024 1.96223 A55 1.92025 0.00004 0.00040 0.00024 0.00064 1.92088 A56 1.94991 -0.00004 -0.00023 -0.00076 -0.00099 1.94892 A57 1.93033 -0.00003 -0.00039 -0.00018 -0.00057 1.92976 A58 1.91145 0.00001 0.00005 0.00033 0.00038 1.91183 A59 2.07392 0.00001 0.00016 -0.00003 0.00012 2.07404 A60 2.13218 0.00008 -0.00012 0.00037 0.00025 2.13243 A61 2.07691 -0.00010 -0.00003 -0.00040 -0.00043 2.07648 A62 2.25155 0.00015 -0.00010 0.00006 -0.00003 2.25152 A63 1.83122 -0.00002 -0.00002 0.00004 0.00001 1.83124 A64 2.20034 -0.00013 0.00012 -0.00005 0.00007 2.20041 A65 2.30789 -0.00016 0.00010 -0.00035 -0.00024 2.30765 A66 1.94652 0.00003 -0.00001 0.00009 0.00007 1.94659 A67 2.02873 0.00013 -0.00008 0.00029 0.00021 2.02894 A68 1.99692 0.00003 -0.00024 0.00007 -0.00018 1.99674 A69 2.10201 -0.00004 0.00030 -0.00043 -0.00013 2.10188 A70 2.18423 0.00002 -0.00005 0.00036 0.00031 2.18453 A71 2.24853 -0.00002 0.00004 -0.00001 0.00002 2.24856 A72 2.01342 -0.00001 -0.00003 -0.00004 -0.00007 2.01335 A73 2.02122 0.00003 0.00001 0.00005 0.00005 2.02128 D1 -2.67110 -0.00029 0.00243 -0.00478 -0.00235 -2.67345 D2 -0.82692 -0.00057 0.00054 -0.00726 -0.00669 -0.83361 D3 1.43539 0.00036 0.00419 -0.00589 -0.00173 1.43366 D4 -2.16381 0.00114 0.01442 0.02874 0.04318 -2.12063 D5 2.27481 -0.00012 0.01205 0.02953 0.04159 2.31640 D6 -0.04014 0.00010 0.01247 0.02800 0.04043 0.00029 D7 0.75164 0.00021 0.02142 0.01586 0.03732 0.78896 D8 2.56185 0.00012 0.02211 0.01715 0.03925 2.60111 D9 -1.43354 -0.00034 0.01974 0.01753 0.03725 -1.39629 D10 -1.72738 0.00001 -0.01307 -0.01327 -0.02634 -1.75372 D11 2.69438 -0.00008 -0.01280 -0.01305 -0.02585 2.66853 D12 0.46982 -0.00024 -0.01133 -0.01547 -0.02679 0.44303 D13 -0.74101 -0.00014 0.00420 0.00088 0.00507 -0.73594 D14 1.12230 -0.00006 0.00345 0.00214 0.00559 1.12789 D15 -2.92296 -0.00007 0.00258 0.00347 0.00605 -2.91692 D16 -1.19866 -0.00002 0.00574 0.00993 0.01567 -1.18299 D17 -3.12266 -0.00014 0.00581 0.00951 0.01532 -3.10735 D18 0.96570 0.00010 0.00536 0.01012 0.01549 0.98119 D19 1.33511 -0.00008 0.00938 -0.01242 -0.00303 1.33208 D20 -0.80290 0.00034 0.01310 -0.00946 0.00362 -0.79928 D21 -2.86219 0.00018 0.00963 -0.01061 -0.00098 -2.86316 D22 -1.08358 -0.00010 0.00131 -0.00676 -0.00545 -1.08903 D23 -3.02080 -0.00014 0.00160 -0.00763 -0.00602 -3.02683 D24 1.11397 -0.00007 0.00109 -0.00629 -0.00520 1.10876 D25 -2.34248 -0.00007 -0.00160 0.00423 0.00263 -2.33985 D26 -0.17212 0.00014 -0.00218 0.00497 0.00279 -0.16933 D27 1.92523 0.00009 -0.00215 0.00545 0.00330 1.92853 D28 1.92945 -0.00003 0.00114 -0.00049 0.00065 1.93010 D29 -0.21745 -0.00010 0.00122 -0.00260 -0.00138 -0.21883 D30 -2.27667 0.00002 0.00203 0.00027 0.00230 -2.27436 D31 -0.21622 0.00000 0.00385 -0.00281 0.00105 -0.21517 D32 2.94555 0.00012 0.00358 0.00088 0.00447 2.95002 D33 -2.93015 -0.00013 -0.00328 -0.00137 -0.00466 -2.93481 D34 0.23162 -0.00001 -0.00355 0.00232 -0.00124 0.23038 D35 1.20365 0.00015 0.00107 0.00400 0.00506 1.20872 D36 -0.88816 0.00009 0.00149 0.00308 0.00456 -0.88359 D37 -3.02863 0.00002 0.00174 0.00222 0.00396 -3.02468 D38 -1.80803 0.00009 0.00031 -0.00082 -0.00050 -1.80853 D39 2.38334 0.00004 0.00073 -0.00174 -0.00100 2.38234 D40 0.24287 -0.00003 0.00099 -0.00260 -0.00161 0.24126 D41 0.09806 -0.00005 -0.00067 -0.00359 -0.00427 0.09380 D42 -3.05613 0.00014 0.00008 0.00130 0.00136 -3.05476 D43 3.12982 -0.00004 -0.00004 0.00048 0.00044 3.13027 D44 -0.02437 0.00016 0.00070 0.00537 0.00608 -0.01829 D45 3.05963 0.00009 0.00078 0.00265 0.00341 3.06304 D46 -0.08920 0.00007 0.00057 0.00313 0.00369 -0.08551 D47 0.02299 0.00001 0.00019 -0.00129 -0.00110 0.02189 D48 -3.12583 -0.00002 -0.00001 -0.00081 -0.00082 -3.12665 D49 -3.13706 0.00011 -0.00056 0.00280 0.00224 -3.13481 D50 -0.00632 0.00027 0.00146 0.00700 0.00846 0.00214 D51 -0.01045 -0.00017 -0.00100 -0.00344 -0.00444 -0.01489 D52 3.13877 -0.00014 -0.00079 -0.00394 -0.00473 3.13404 D53 -3.11094 0.00007 -0.00102 0.00275 0.00173 -3.10921 D54 0.01113 -0.00005 -0.00076 -0.00082 -0.00157 0.00956 D55 -0.00551 0.00008 0.00182 0.00059 0.00241 -0.00310 D56 3.14090 -0.00004 -0.00170 0.00000 -0.00170 3.13920 D57 3.13311 0.00021 0.00069 0.00532 0.00601 3.13912 D58 0.00658 -0.00002 -0.00019 -0.00053 -0.00072 0.00586 D59 -0.00333 -0.00004 -0.00130 0.00009 -0.00122 -0.00455 D60 3.13342 0.00008 0.00223 0.00068 0.00290 3.13633 D61 1.08350 0.00006 0.00393 -0.00692 -0.00298 1.08053 D62 -3.12917 0.00006 0.00392 -0.00452 -0.00058 -3.12976 D63 -0.98013 -0.00008 0.00400 -0.00867 -0.00466 -0.98479 D64 -3.07488 0.00013 0.00276 -0.00761 -0.00486 -3.07974 D65 -1.00437 0.00013 0.00275 -0.00521 -0.00247 -1.00684 D66 1.14467 -0.00000 0.00282 -0.00936 -0.00655 1.13813 D67 -0.93594 -0.00004 0.00452 -0.00932 -0.00480 -0.94074 D68 1.13457 -0.00004 0.00452 -0.00692 -0.00241 1.13216 D69 -2.99958 -0.00018 0.00459 -0.01107 -0.00648 -3.00606 D70 0.49013 -0.00009 0.00233 -0.00517 -0.00283 0.48730 D71 2.58518 -0.00012 0.00207 -0.00572 -0.00365 2.58153 D72 -1.56242 -0.00008 0.00289 -0.00576 -0.00287 -1.56529 D73 2.61413 0.00007 0.00169 -0.00402 -0.00233 2.61180 D74 -1.57401 0.00003 0.00142 -0.00456 -0.00315 -1.57715 D75 0.56157 0.00007 0.00224 -0.00461 -0.00237 0.55921 D76 -1.58169 0.00005 0.00176 -0.00402 -0.00226 -1.58395 D77 0.51336 0.00001 0.00150 -0.00457 -0.00308 0.51028 D78 2.64894 0.00005 0.00232 -0.00462 -0.00230 2.64664 D79 -1.47628 0.00010 0.00037 -0.00178 -0.00141 -1.47769 D80 0.51429 0.00006 0.00038 -0.00092 -0.00055 0.51375 D81 2.62277 0.00006 0.00045 -0.00240 -0.00195 2.62082 D82 2.68901 -0.00013 0.00098 -0.00547 -0.00449 2.68452 D83 -1.60361 -0.00017 0.00099 -0.00462 -0.00362 -1.60723 D84 0.50486 -0.00017 0.00106 -0.00609 -0.00502 0.49984 D85 0.55266 0.00003 -0.00018 -0.00235 -0.00253 0.55013 D86 2.54323 -0.00001 -0.00017 -0.00149 -0.00167 2.54157 D87 -1.63148 -0.00000 -0.00010 -0.00296 -0.00307 -1.63454 D88 1.45219 0.00003 -0.00131 0.00489 0.00359 1.45577 D89 -0.65159 0.00004 -0.00167 0.00557 0.00389 -0.64770 D90 -2.78565 0.00008 -0.00130 0.00580 0.00450 -2.78115 D91 -0.59564 -0.00001 -0.00134 0.00356 0.00223 -0.59342 D92 -2.69942 -0.00000 -0.00170 0.00423 0.00253 -2.69689 D93 1.44971 0.00004 -0.00133 0.00447 0.00314 1.45284 D94 -2.70072 -0.00002 -0.00100 0.00433 0.00333 -2.69739 D95 1.47869 -0.00001 -0.00137 0.00501 0.00364 1.48232 D96 -0.65537 0.00003 -0.00100 0.00524 0.00424 -0.65113 D97 -0.03958 0.00004 0.00189 0.00108 0.00298 -0.03660 D98 3.11328 -0.00013 -0.00020 -0.00327 -0.00347 3.10981 D99 3.12223 0.00016 0.00161 0.00478 0.00640 3.12862 D100 -0.00810 -0.00001 -0.00048 0.00042 -0.00006 -0.00816 D101 0.01987 -0.00027 -0.00137 -0.00788 -0.00925 0.01063 D102 -3.13068 -0.00014 0.00030 -0.00441 -0.00411 -3.13479 D103 -3.13383 -0.00008 -0.00066 -0.00317 -0.00383 -3.13766 D104 -0.00120 0.00005 0.00101 0.00030 0.00130 0.00010 Item Value Threshold Converged? Maximum Force 0.002349 0.002500 YES RMS Force 0.000319 0.001667 YES Maximum Displacement 0.119157 0.010000 NO RMS Displacement 0.025991 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.906196 0.000000 3 O 1.670555 1.622413 0.000000 4 O 1.591954 4.027182 2.506209 0.000000 5 O 1.592163 3.161635 2.551424 2.481691 0.000000 6 O 3.754444 1.593831 2.580426 4.989725 4.355494 7 O 4.077324 1.604782 2.511376 4.771556 4.304119 8 O 5.434777 7.251075 5.837520 4.882144 6.935069 9 O 3.929357 5.438371 3.909312 2.919678 5.254867 10 O 1.476947 3.605836 2.615162 2.613877 2.653879 11 O 3.181284 1.482159 2.583703 4.461558 2.719366 12 N 8.906365 9.992011 8.803186 7.445693 9.265075 13 N 5.958422 7.362546 5.897573 4.619334 7.017211 14 N 7.610764 8.534000 7.272278 6.275024 8.442616 15 N 7.422212 9.047604 7.710977 5.876521 7.701006 16 N 5.672790 7.663085 6.139081 4.086857 6.312704 17 C 2.642037 5.235867 3.649855 1.452836 3.708466 18 C 5.289355 6.839080 5.326836 4.137970 6.568804 19 C 3.306248 5.389694 3.812557 2.465118 4.715047 20 C 4.698373 6.871383 5.323765 3.848408 6.067734 21 C 5.601970 7.635673 6.050845 4.432259 6.863154 22 C 7.740510 9.064282 7.768223 6.232625 8.176228 23 C 6.068339 7.669227 6.194903 4.559858 6.866034 24 C 7.114526 8.379080 7.031685 5.646608 7.797033 25 C 6.944556 7.919852 6.602009 5.694893 7.973104 26 C 6.444387 8.375130 6.939378 4.865964 6.802217 27 H 2.152039 2.650376 2.596288 3.311274 0.990322 28 H 4.180828 2.170274 2.759839 4.649431 4.192155 29 H 3.942057 2.174333 2.675372 4.984832 4.831339 30 H 5.136548 6.905560 5.589382 4.862610 6.655488 31 H 9.349682 10.448548 9.307241 7.898144 9.552558 32 H 9.228555 10.074352 8.952227 7.829380 9.660071 33 H 2.798180 5.622287 4.140223 2.087507 3.746434 34 H 3.491051 5.996251 4.412660 2.021978 4.289465 35 H 5.935158 7.169603 5.763361 4.966561 7.308194 36 H 2.958582 4.782710 3.327369 2.683937 4.514864 37 H 4.875767 7.338725 5.799666 4.069894 6.112891 38 H 6.618503 8.581926 7.025104 5.508347 7.920629 39 H 5.706916 7.942292 6.324976 4.362538 6.780474 40 H 7.312595 8.045415 6.812085 6.219098 8.456748 41 H 6.494836 8.629823 7.209405 4.962637 6.682000 6 7 8 9 10 6 O 0.000000 7 O 2.485033 0.000000 8 O 7.166222 7.888906 0.000000 9 O 5.887682 5.680597 3.063030 0.000000 10 O 3.878748 4.980852 4.932410 4.330185 0.000000 11 O 2.581462 2.645917 8.212149 6.471849 3.878031 12 N 11.084025 9.477618 8.921029 6.560840 9.984756 13 N 7.978597 7.260474 4.393481 2.357162 6.558938 14 N 9.278471 8.038336 6.576529 4.368337 8.451017 15 N 10.201669 8.890463 7.744140 5.545524 8.430896 16 N 8.608447 7.797872 5.385126 3.448291 6.430551 17 C 5.938124 6.001309 3.766710 2.436490 2.990929 18 C 7.241523 6.972358 2.967953 1.423996 5.606395 19 C 5.760838 6.023055 2.456910 1.434831 3.340844 20 C 7.094756 7.523429 1.424396 2.378997 4.445248 21 C 8.007269 8.027940 2.372526 2.376532 5.663518 22 C 10.129079 8.718643 7.687318 5.370730 8.754164 23 C 8.515390 7.583943 5.305606 3.134889 6.842221 24 C 9.282890 8.045596 6.529185 4.239081 8.016125 25 C 8.496337 7.549103 5.384815 3.361597 7.620515 26 C 9.475138 8.435466 6.701067 4.697137 7.339454 27 H 3.852933 3.869751 7.580152 5.901969 3.039485 28 H 3.370163 0.972703 8.179886 5.711112 5.304226 29 H 0.972194 2.724590 6.565044 5.383497 3.988135 30 H 6.684732 7.689946 0.970490 3.494626 4.405652 31 H 11.631220 9.938047 9.719406 7.320580 10.486643 32 H 11.099596 9.426769 9.108791 6.705347 10.308170 33 H 6.227651 6.610430 3.922155 3.378757 2.725674 34 H 6.838413 6.594938 4.227052 2.661358 4.029786 35 H 7.375081 7.205972 2.955185 2.059636 6.139077 36 H 4.918190 5.551110 2.544140 2.054159 2.688374 37 H 7.603853 8.149530 2.086545 3.304103 4.481021 38 H 8.839916 8.945129 2.486774 3.285750 6.564299 39 H 8.495304 8.348323 3.304425 2.878146 5.907633 40 H 8.439538 7.613400 5.336858 3.620894 7.879523 41 H 9.782722 8.835954 7.094550 5.297518 7.353957 11 12 13 14 15 11 O 0.000000 12 N 10.675876 0.000000 13 N 8.368636 4.629535 0.000000 14 N 9.547682 3.065941 2.264446 0.000000 15 N 9.555988 2.325691 4.044967 3.715826 0.000000 16 N 8.286018 4.173708 2.463301 3.592745 2.415682 17 C 5.759669 7.383570 4.065828 6.040971 5.683610 18 C 7.887614 6.055745 1.453711 3.646683 5.208219 19 C 6.234892 7.566230 3.480864 5.635030 6.191447 20 C 7.701925 7.937549 3.666464 5.930071 6.538382 21 C 8.533065 6.724689 2.512091 4.700884 5.504473 22 C 9.745597 1.356123 3.527955 2.555804 1.345363 23 C 8.489861 3.652146 1.386525 2.301122 2.681868 24 C 9.224955 2.421969 2.208397 1.384799 2.374427 25 C 9.025864 4.277934 1.385275 1.308143 4.431164 26 C 8.853928 3.541669 3.567325 4.026932 1.340400 27 H 1.849164 9.941483 7.730141 9.073231 8.500705 28 H 2.887944 8.848825 7.069561 7.675027 8.295836 29 H 3.416518 10.792112 7.460065 8.773904 10.006587 30 H 7.815157 9.676250 5.167835 7.360550 8.423536 31 H 11.020068 1.009394 5.507050 4.058257 2.500494 32 H 10.854256 1.009005 4.724676 2.783341 3.227910 33 H 5.963669 8.302179 5.022728 7.057843 6.456498 34 H 6.481413 6.511389 3.612479 5.463172 4.682726 35 H 8.345891 6.601185 2.044273 3.852421 6.059203 36 H 5.686276 8.480952 4.343046 6.421906 7.186561 37 H 7.997354 8.438426 4.477308 6.717646 6.809405 38 H 9.530789 7.160591 3.049369 5.026428 6.114637 39 H 8.706270 6.186841 2.606939 4.635707 4.718356 40 H 9.265597 5.190490 2.147484 2.125119 5.510292 41 H 8.944153 4.380986 4.489268 5.114107 2.056538 16 17 18 19 20 16 N 0.000000 17 C 3.513309 0.000000 18 C 3.145624 3.360360 0.000000 19 C 3.882499 1.525765 2.352290 0.000000 20 C 4.133110 2.564087 2.387030 1.544833 0.000000 21 C 3.220545 3.229898 1.537566 2.388494 1.524860 22 C 2.818642 6.071804 4.892870 6.285986 6.641711 23 C 1.342529 4.091008 2.561772 4.018029 4.288672 24 C 2.443245 5.383586 3.636387 5.299984 5.620263 25 C 3.524847 5.332836 2.522817 4.663387 4.888402 26 C 1.337869 4.504752 4.447469 5.114919 5.414527 27 H 7.184617 4.580045 7.269206 5.432835 6.828696 28 H 7.421836 5.957774 6.960381 6.139765 7.665893 29 H 8.338666 5.777254 6.669194 5.359835 6.624284 30 H 6.035911 3.854813 3.724334 2.637902 1.957939 31 H 4.710316 7.908645 6.901439 8.247444 8.661224 32 H 4.767213 7.815201 6.173272 7.841891 8.242033 33 H 4.292900 1.093938 4.207654 2.161870 2.796545 34 H 2.529812 1.091588 3.238666 2.167266 2.860571 35 H 4.158866 4.259676 1.096303 3.013861 2.902392 36 H 4.934071 2.149368 3.135396 1.096626 2.180095 37 H 4.413933 2.658050 3.349921 2.209215 1.099415 38 H 3.996474 4.278997 2.199622 3.340292 2.178933 39 H 2.436558 3.135765 2.170090 2.820416 2.165313 40 H 4.513200 5.862428 2.788440 4.953903 5.124343 41 H 2.059372 4.591385 5.174184 5.455397 5.728491 21 22 23 24 25 21 C 0.000000 22 C 5.474067 0.000000 23 C 3.151816 2.385431 0.000000 24 C 4.411167 1.410485 1.398537 0.000000 25 C 3.724393 3.512382 2.206410 2.117144 0.000000 26 C 4.517009 2.304513 2.217839 2.662482 4.354817 27 H 7.664459 8.909479 7.647309 8.512317 8.598197 28 H 8.039756 8.150246 7.236459 7.602027 7.331503 29 H 7.493770 9.837919 8.129898 8.889340 7.915604 30 H 3.221021 8.423713 6.040963 7.290466 6.166881 31 H 7.497947 2.032543 4.415471 3.310272 5.250475 32 H 7.009763 2.044270 3.997012 2.623815 4.082561 33 H 3.754562 6.972120 5.021795 6.351511 6.332071 34 H 3.030719 5.179087 3.328383 4.625947 4.921818 35 H 2.188410 5.561892 3.377781 4.204238 2.567603 36 H 3.293539 7.236091 4.999052 6.212976 5.385606 37 H 2.194662 7.106602 4.855791 6.236095 5.774678 38 H 1.092188 5.989884 3.794479 4.897147 4.023842 39 H 1.092301 4.890829 2.727873 4.043994 3.914197 40 H 4.071586 4.546643 3.234605 3.174462 1.083041 41 H 5.014271 3.266074 3.206789 3.750090 5.390927 26 27 28 29 30 26 C 0.000000 27 H 7.670227 0.000000 28 H 7.928874 3.831237 0.000000 29 H 9.291437 4.489772 3.628670 0.000000 30 H 7.333012 7.234467 8.067033 6.114901 0.000000 31 H 3.832114 10.223881 9.242695 11.407803 10.449042 32 H 4.341489 10.279035 8.820223 10.755389 9.873367 33 H 5.200520 4.629814 6.630562 6.144542 3.832272 34 H 3.455798 5.215708 6.411834 6.678458 4.519825 35 H 5.423400 7.927207 7.289191 6.687259 3.726308 36 H 6.139944 5.089849 5.829417 4.484053 2.351386 37 H 5.580691 6.929250 8.273215 7.232296 2.356091 38 H 5.221763 8.709552 8.995984 8.259681 3.435653 39 H 3.643166 7.655632 8.248982 8.077173 4.064649 40 H 5.418441 9.013311 7.503982 7.764296 6.097870 41 H 1.087954 7.588742 8.316994 9.684014 7.653173 31 32 33 34 35 31 H 0.000000 32 H 1.737761 0.000000 33 H 8.782189 8.791505 0.000000 34 H 6.995289 7.027085 1.796217 0.000000 35 H 7.513803 6.570533 5.056873 4.280156 0.000000 36 H 9.169432 8.695521 2.518178 3.059822 3.524170 37 H 9.086174 8.848897 2.482626 2.903693 3.953485 38 H 7.975284 7.394192 4.700698 4.087105 2.407249 39 H 6.872682 6.611073 3.627274 2.596940 3.045847 40 H 6.180111 4.853264 6.840706 5.615831 2.383360 41 H 4.480537 5.258732 5.098578 3.515753 6.209142 36 37 38 39 40 36 H 0.000000 37 H 2.773782 0.000000 38 H 4.107628 2.719567 0.000000 39 H 3.864143 2.418703 1.784383 0.000000 40 H 5.515321 6.107649 4.213465 4.507311 0.000000 41 H 6.462804 5.694103 5.743477 4.039680 6.438679 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.687207 0.166340 -1.127831 2 15 0 -4.279205 -1.334481 0.785034 3 8 0 -2.909720 -0.581585 0.349277 4 8 0 -1.106028 0.050462 -1.271923 5 8 0 -3.206102 -0.928280 -2.161047 6 8 0 -5.077456 -0.325136 1.725415 7 8 0 -3.747644 -2.421326 1.839327 8 8 0 0.388814 4.214178 0.793082 9 8 0 0.554634 1.156365 0.859672 10 8 0 -3.259404 1.527636 -1.156704 11 8 0 -5.057328 -1.819390 -0.379519 12 7 0 5.540585 -3.031518 0.055589 13 7 0 2.825660 0.571042 1.096426 14 7 0 4.170732 -1.041713 1.943490 15 7 0 4.412368 -1.932829 -1.655799 16 7 0 2.980144 -0.022342 -1.289341 17 6 0 -0.293708 1.245518 -1.422618 18 6 0 1.861025 1.658269 1.122727 19 6 0 -0.123735 1.982452 -0.097478 20 6 0 0.721532 3.269712 -0.219927 21 6 0 2.126525 2.761989 0.085702 22 6 0 4.685282 -2.058095 -0.344377 23 6 0 3.262854 -0.176982 0.013941 24 6 0 4.095104 -1.156286 0.565513 25 6 0 3.399511 -0.019373 2.210468 26 6 0 3.595037 -0.942688 -2.040848 27 1 0 -4.063750 -1.318721 -1.856524 28 1 0 -3.202155 -3.108599 1.419506 29 1 0 -4.512962 0.140013 2.365840 30 1 0 -0.539909 4.470035 0.675346 31 1 0 5.791220 -3.741541 -0.616665 32 1 0 5.608781 -3.246485 1.039067 33 1 0 -0.754837 1.904926 -2.163727 34 1 0 0.667408 0.875489 -1.784419 35 1 0 1.889936 2.056516 2.143727 36 1 0 -1.114378 2.219573 0.308711 37 1 0 0.646262 3.723426 -1.218522 38 1 0 2.766041 3.556230 0.476951 39 1 0 2.582733 2.333181 -0.809351 40 1 0 3.202797 0.371661 3.201112 41 1 0 3.407885 -0.882566 -3.110897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647896 0.0953070 0.0852647 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2918.7006481286 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74580776 A.U. after 16 cycles Convg = 0.6099D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001394354 RMS 0.000180872 Step number 41 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.18D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00243 0.00318 0.00387 0.00456 0.00494 Eigenvalues --- 0.00643 0.01118 0.01251 0.01475 0.02101 Eigenvalues --- 0.02197 0.02226 0.02337 0.02363 0.02397 Eigenvalues --- 0.02881 0.03000 0.03066 0.03110 0.03313 Eigenvalues --- 0.03873 0.04273 0.04443 0.04872 0.05024 Eigenvalues --- 0.05133 0.05341 0.05415 0.05473 0.05500 Eigenvalues --- 0.05675 0.05987 0.06129 0.06309 0.06663 Eigenvalues --- 0.06985 0.07619 0.08075 0.09339 0.11639 Eigenvalues --- 0.12145 0.14163 0.14395 0.14726 0.15027 Eigenvalues --- 0.15447 0.15869 0.15883 0.15984 0.16000 Eigenvalues --- 0.16006 0.16069 0.16283 0.16354 0.16594 Eigenvalues --- 0.17257 0.17380 0.18498 0.19885 0.20280 Eigenvalues --- 0.21155 0.22348 0.23329 0.23597 0.23727 Eigenvalues --- 0.23965 0.24686 0.24901 0.24999 0.25011 Eigenvalues --- 0.25268 0.25934 0.26701 0.27793 0.28103 Eigenvalues --- 0.30324 0.32689 0.33908 0.34201 0.34268 Eigenvalues --- 0.34297 0.34505 0.34560 0.35175 0.38186 Eigenvalues --- 0.38860 0.39750 0.41409 0.42665 0.43428 Eigenvalues --- 0.44038 0.44461 0.47753 0.50254 0.50788 Eigenvalues --- 0.51094 0.51293 0.52142 0.53320 0.53544 Eigenvalues --- 0.55876 0.56464 0.59318 0.61100 0.61991 Eigenvalues --- 0.63859 0.67587 0.76461 0.77254 0.77889 Eigenvalues --- 0.88840 0.90775 0.95373 0.98444 0.99849 Eigenvalues --- 1.00876 1.146481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.049 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09129 -0.05876 -0.28037 0.12159 0.04407 DIIS coeff's: 0.18693 -0.12318 0.01842 Cosine: 0.802 > 0.500 Length: 1.429 GDIIS step was calculated using 8 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01608916 RMS(Int)= 0.00006798 Iteration 2 RMS(Cart)= 0.00010981 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15689 0.00139 0.00062 0.00110 0.00171 3.15861 R2 3.00836 -0.00058 -0.00049 -0.00065 -0.00114 3.00722 R3 3.00875 -0.00032 -0.00036 0.00025 -0.00010 3.00865 R4 2.79102 0.00004 -0.00000 -0.00010 -0.00010 2.79092 R5 3.06592 -0.00026 -0.00029 -0.00036 -0.00065 3.06526 R6 3.01190 -0.00025 -0.00022 -0.00027 -0.00048 3.01142 R7 3.03260 0.00029 -0.00014 0.00066 0.00052 3.03312 R8 2.80088 -0.00002 0.00006 -0.00007 -0.00001 2.80087 R9 2.74546 -0.00040 -0.00027 -0.00094 -0.00121 2.74425 R10 1.87144 0.00032 0.00043 0.00016 0.00060 1.87204 R11 1.83718 -0.00007 -0.00005 -0.00003 -0.00008 1.83710 R12 1.83814 -0.00010 0.00002 -0.00003 -0.00001 1.83814 R13 2.69172 -0.00014 -0.00009 -0.00036 -0.00045 2.69127 R14 1.83396 0.00000 -0.00002 0.00002 -0.00000 1.83396 R15 2.69096 0.00007 -0.00010 0.00019 0.00009 2.69105 R16 2.71144 -0.00019 -0.00020 -0.00098 -0.00117 2.71027 R17 2.56270 0.00023 -0.00024 -0.00020 -0.00044 2.56226 R18 1.90748 0.00016 -0.00000 0.00005 0.00005 1.90753 R19 1.90674 0.00016 -0.00002 0.00005 0.00004 1.90678 R20 2.74711 0.00022 0.00022 0.00014 0.00036 2.74748 R21 2.62015 0.00011 0.00017 0.00003 0.00020 2.62035 R22 2.61779 -0.00003 0.00002 -0.00001 0.00001 2.61780 R23 2.61689 -0.00009 -0.00002 -0.00003 -0.00005 2.61684 R24 2.47203 -0.00001 -0.00003 -0.00002 -0.00005 2.47198 R25 2.54237 0.00005 0.00014 0.00015 0.00029 2.54266 R26 2.53299 -0.00003 -0.00007 -0.00000 -0.00007 2.53291 R27 2.53701 0.00004 0.00012 0.00004 0.00016 2.53717 R28 2.52821 0.00003 0.00006 0.00004 0.00010 2.52830 R29 2.88328 0.00030 0.00031 0.00048 0.00078 2.88406 R30 2.06724 0.00020 0.00005 0.00031 0.00036 2.06760 R31 2.06280 0.00002 -0.00010 0.00012 0.00002 2.06282 R32 2.90558 -0.00009 0.00002 -0.00010 -0.00008 2.90550 R33 2.07171 -0.00003 -0.00000 -0.00004 -0.00005 2.07166 R34 2.91931 0.00001 0.00027 0.00003 0.00030 2.91961 R35 2.07232 -0.00019 -0.00004 0.00002 -0.00002 2.07230 R36 2.88157 0.00001 0.00006 -0.00003 0.00003 2.88159 R37 2.07759 0.00001 0.00003 -0.00002 0.00001 2.07761 R38 2.06394 0.00002 0.00003 0.00006 0.00008 2.06402 R39 2.06415 -0.00014 -0.00013 -0.00016 -0.00029 2.06386 R40 2.66543 -0.00001 0.00015 -0.00010 0.00005 2.66548 R41 2.64285 0.00002 -0.00004 -0.00012 -0.00016 2.64269 R42 2.04665 -0.00002 0.00001 -0.00007 -0.00005 2.04660 R43 2.05594 -0.00000 0.00005 -0.00003 0.00001 2.05595 A1 1.75152 0.00003 -0.00040 0.00011 -0.00029 1.75122 A2 1.79526 0.00032 0.00008 0.00066 0.00073 1.79599 A3 1.95879 -0.00020 -0.00023 -0.00048 -0.00072 1.95807 A4 1.78741 -0.00026 0.00060 -0.00060 0.00000 1.78741 A5 2.03769 0.00009 -0.00047 0.00016 -0.00032 2.03738 A6 2.08831 0.00005 0.00039 0.00021 0.00060 2.08891 A7 1.86225 -0.00003 0.00095 -0.00039 0.00055 1.86281 A8 1.78354 -0.00006 -0.00055 0.00058 0.00003 1.78356 A9 1.96486 0.00021 -0.00012 -0.00048 -0.00061 1.96425 A10 1.77948 -0.00003 -0.00004 -0.00012 -0.00016 1.77932 A11 1.99087 -0.00015 -0.00049 0.00013 -0.00036 1.99052 A12 2.05840 0.00005 0.00035 0.00029 0.00064 2.05904 A13 2.16239 0.00119 0.00067 0.00166 0.00233 2.16472 A14 2.10001 0.00043 0.00019 0.00182 0.00201 2.10202 A15 1.93237 -0.00004 0.00086 -0.00037 0.00049 1.93286 A16 1.98325 -0.00007 -0.00036 0.00001 -0.00035 1.98290 A17 1.96138 -0.00004 0.00018 -0.00004 0.00013 1.96151 A18 1.88816 0.00001 -0.00019 0.00017 -0.00001 1.88814 A19 1.93269 0.00022 0.00039 0.00046 0.00084 1.93353 A20 2.05453 0.00009 0.00088 0.00057 0.00156 2.05609 A21 2.07490 0.00006 0.00081 0.00051 0.00142 2.07632 A22 2.07431 -0.00009 0.00061 -0.00003 0.00070 2.07501 A23 2.24830 0.00046 0.00055 0.00106 0.00162 2.24992 A24 2.18841 -0.00037 -0.00036 -0.00105 -0.00141 2.18700 A25 1.84138 -0.00008 -0.00017 0.00006 -0.00011 1.84128 A26 1.80858 -0.00004 -0.00002 -0.00015 -0.00017 1.80841 A27 2.06291 0.00001 0.00003 0.00007 0.00010 2.06301 A28 1.94903 0.00004 0.00005 0.00003 0.00007 1.94910 A29 1.94926 0.00042 -0.00054 0.00160 0.00106 1.95033 A30 1.90754 -0.00021 0.00080 -0.00125 -0.00045 1.90709 A31 1.82125 -0.00014 0.00062 0.00025 0.00086 1.82211 A32 1.92219 -0.00007 -0.00130 -0.00198 -0.00326 1.91893 A33 1.93211 0.00002 0.00043 0.00121 0.00164 1.93375 A34 1.92937 -0.00002 0.00008 0.00029 0.00038 1.92975 A35 1.91965 0.00004 0.00014 0.00018 0.00032 1.91996 A36 1.86171 -0.00012 0.00017 0.00011 0.00028 1.86199 A37 1.90104 -0.00003 -0.00049 -0.00052 -0.00101 1.90003 A38 1.99334 0.00024 0.00030 0.00060 0.00091 1.99425 A39 1.84526 -0.00012 -0.00010 -0.00068 -0.00078 1.84448 A40 1.94208 -0.00001 -0.00007 0.00027 0.00020 1.94228 A41 1.93260 0.00034 0.00102 0.00202 0.00304 1.93563 A42 1.84827 -0.00017 0.00000 -0.00022 -0.00022 1.84806 A43 1.88021 0.00000 0.00037 -0.00027 0.00009 1.88030 A44 1.97640 -0.00017 0.00020 -0.00177 -0.00157 1.97483 A45 1.90233 -0.00013 -0.00093 -0.00008 -0.00102 1.90131 A46 1.92140 0.00014 -0.00060 0.00039 -0.00021 1.92119 A47 1.94801 -0.00007 0.00012 -0.00049 -0.00036 1.94765 A48 1.86864 -0.00005 0.00020 0.00020 0.00040 1.86904 A49 1.93514 0.00003 -0.00008 0.00014 0.00006 1.93520 A50 1.78320 0.00009 0.00028 0.00010 0.00038 1.78358 A51 1.95888 -0.00001 -0.00015 0.00017 0.00003 1.95890 A52 1.96334 0.00001 -0.00033 -0.00015 -0.00048 1.96286 A53 1.78758 0.00001 0.00059 0.00050 0.00109 1.78867 A54 1.96223 -0.00004 -0.00028 0.00010 -0.00019 1.96204 A55 1.92088 0.00003 0.00016 0.00017 0.00032 1.92121 A56 1.94892 0.00003 -0.00036 -0.00018 -0.00053 1.94839 A57 1.92976 -0.00002 -0.00002 -0.00024 -0.00026 1.92950 A58 1.91183 -0.00001 -0.00005 -0.00030 -0.00035 1.91148 A59 2.07404 -0.00000 0.00001 0.00011 0.00012 2.07416 A60 2.13243 0.00006 0.00014 0.00008 0.00022 2.13265 A61 2.07648 -0.00006 -0.00015 -0.00015 -0.00030 2.07618 A62 2.25152 0.00013 0.00008 0.00025 0.00033 2.25184 A63 1.83124 -0.00001 0.00008 -0.00019 -0.00012 1.83112 A64 2.20041 -0.00011 -0.00015 -0.00006 -0.00021 2.20020 A65 2.30765 -0.00016 -0.00017 -0.00042 -0.00058 2.30706 A66 1.94659 0.00004 -0.00000 0.00023 0.00022 1.94681 A67 2.02894 0.00011 0.00018 0.00018 0.00036 2.02929 A68 1.99674 0.00009 0.00012 0.00002 0.00014 1.99689 A69 2.10188 -0.00005 -0.00015 -0.00000 -0.00015 2.10174 A70 2.18453 -0.00004 0.00003 -0.00002 0.00000 2.18454 A71 2.24856 0.00001 0.00005 -0.00006 -0.00002 2.24854 A72 2.01335 -0.00001 -0.00005 0.00007 0.00002 2.01337 A73 2.02128 -0.00000 -0.00000 -0.00000 -0.00001 2.02127 D1 -2.67345 0.00006 -0.00449 0.00571 0.00122 -2.67223 D2 -0.83361 -0.00013 -0.00394 0.00527 0.00133 -0.83228 D3 1.43366 0.00004 -0.00356 0.00570 0.00214 1.43580 D4 -2.12063 0.00038 -0.00305 0.00658 0.00353 -2.11710 D5 2.31640 0.00009 -0.00315 0.00601 0.00284 2.31925 D6 0.00029 0.00019 -0.00388 0.00614 0.00227 0.00257 D7 0.78896 -0.00021 -0.00613 -0.00021 -0.00635 0.78261 D8 2.60111 -0.00017 -0.00638 -0.00008 -0.00645 2.59466 D9 -1.39629 -0.00025 -0.00615 -0.00027 -0.00642 -1.40271 D10 -1.75372 -0.00001 0.01024 -0.00530 0.00493 -1.74879 D11 2.66853 0.00005 0.01019 -0.00527 0.00492 2.67345 D12 0.44303 -0.00009 0.01021 -0.00574 0.00447 0.44750 D13 -0.73594 -0.00006 -0.00020 -0.00313 -0.00333 -0.73927 D14 1.12789 -0.00015 -0.00052 -0.00267 -0.00319 1.12470 D15 -2.91692 -0.00020 -0.00042 -0.00230 -0.00272 -2.91963 D16 -1.18299 -0.00014 0.00395 -0.00317 0.00078 -1.18221 D17 -3.10735 -0.00008 0.00312 -0.00289 0.00023 -3.10712 D18 0.98119 0.00010 0.00356 -0.00316 0.00041 0.98159 D19 1.33208 0.00001 0.01622 -0.00422 0.01198 1.34406 D20 -0.79928 -0.00003 0.01763 -0.00192 0.01571 -0.78357 D21 -2.86316 0.00017 0.01680 -0.00179 0.01502 -2.84814 D22 -1.08903 -0.00008 -0.00187 -0.00758 -0.00946 -1.09849 D23 -3.02683 -0.00012 -0.00237 -0.00758 -0.00994 -3.03677 D24 1.10876 -0.00012 -0.00203 -0.00762 -0.00965 1.09911 D25 -2.33985 -0.00014 0.00153 0.00342 0.00495 -2.33490 D26 -0.16933 0.00010 0.00210 0.00434 0.00644 -0.16289 D27 1.92853 -0.00000 0.00185 0.00444 0.00628 1.93481 D28 1.93010 -0.00017 0.00008 -0.00448 -0.00440 1.92570 D29 -0.21883 -0.00005 -0.00076 -0.00337 -0.00413 -0.22296 D30 -2.27436 -0.00013 -0.00025 -0.00358 -0.00383 -2.27819 D31 -0.21517 0.00008 0.00344 0.00185 0.00527 -0.20991 D32 2.95002 0.00002 0.00316 0.00012 0.00326 2.95328 D33 -2.93481 -0.00004 -0.00352 -0.00078 -0.00428 -2.93909 D34 0.23038 -0.00010 -0.00379 -0.00251 -0.00628 0.22410 D35 1.20872 0.00007 0.00132 0.00428 0.00559 1.21431 D36 -0.88359 0.00004 0.00079 0.00360 0.00438 -0.87921 D37 -3.02468 -0.00001 0.00075 0.00337 0.00413 -3.02055 D38 -1.80853 0.00007 0.00094 0.00342 0.00436 -1.80417 D39 2.38234 0.00004 0.00041 0.00274 0.00315 2.38550 D40 0.24126 -0.00001 0.00038 0.00252 0.00290 0.24415 D41 0.09380 -0.00000 -0.00094 -0.00136 -0.00230 0.09149 D42 -3.05476 -0.00004 0.00003 -0.00308 -0.00306 -3.05782 D43 3.13027 -0.00002 -0.00065 -0.00072 -0.00137 3.12890 D44 -0.01829 -0.00006 0.00032 -0.00244 -0.00212 -0.02041 D45 3.06304 0.00004 0.00035 0.00142 0.00177 3.06481 D46 -0.08551 0.00004 0.00050 0.00114 0.00164 -0.08387 D47 0.02189 -0.00001 -0.00000 0.00065 0.00064 0.02254 D48 -3.12665 0.00000 0.00015 0.00036 0.00051 -3.12614 D49 -3.13481 -0.00004 0.00012 -0.00080 -0.00068 -3.13549 D50 0.00214 -0.00012 0.00052 -0.00310 -0.00257 -0.00043 D51 -0.01489 0.00007 -0.00032 0.00147 0.00116 -0.01374 D52 3.13404 0.00007 -0.00048 0.00177 0.00129 3.13533 D53 -3.10921 -0.00004 -0.00045 -0.00125 -0.00169 -3.11090 D54 0.00956 0.00002 -0.00018 0.00043 0.00025 0.00980 D55 -0.00310 -0.00004 0.00031 -0.00058 -0.00027 -0.00337 D56 3.13920 0.00005 0.00031 0.00080 0.00111 3.14032 D57 3.13912 -0.00007 0.00055 -0.00211 -0.00156 3.13756 D58 0.00586 -0.00002 -0.00061 -0.00005 -0.00066 0.00520 D59 -0.00455 0.00003 0.00007 0.00037 0.00044 -0.00411 D60 3.13633 -0.00006 0.00007 -0.00101 -0.00094 3.13538 D61 1.08053 0.00013 0.00306 0.00189 0.00496 1.08549 D62 -3.12976 0.00003 0.00391 0.00184 0.00575 -3.12401 D63 -0.98479 0.00000 0.00259 0.00107 0.00366 -0.98113 D64 -3.07974 0.00009 0.00284 0.00001 0.00285 -3.07689 D65 -1.00684 -0.00001 0.00368 -0.00004 0.00364 -1.00320 D66 1.13813 -0.00004 0.00236 -0.00081 0.00155 1.13968 D67 -0.94074 0.00003 0.00236 -0.00015 0.00221 -0.93853 D68 1.13216 -0.00006 0.00320 -0.00021 0.00300 1.13516 D69 -3.00606 -0.00010 0.00189 -0.00097 0.00091 -3.00515 D70 0.48730 -0.00011 -0.00252 -0.00350 -0.00602 0.48128 D71 2.58153 -0.00008 -0.00273 -0.00336 -0.00609 2.57544 D72 -1.56529 -0.00011 -0.00288 -0.00355 -0.00644 -1.57173 D73 2.61180 -0.00000 -0.00203 -0.00282 -0.00485 2.60695 D74 -1.57715 0.00003 -0.00224 -0.00268 -0.00491 -1.58207 D75 0.55921 0.00000 -0.00239 -0.00287 -0.00526 0.55395 D76 -1.58395 0.00000 -0.00199 -0.00309 -0.00508 -1.58903 D77 0.51028 0.00003 -0.00220 -0.00295 -0.00515 0.50514 D78 2.64664 0.00001 -0.00235 -0.00314 -0.00549 2.64115 D79 -1.47769 0.00003 -0.00135 0.00092 -0.00043 -1.47812 D80 0.51375 -0.00001 -0.00092 0.00100 0.00009 0.51383 D81 2.62082 0.00005 -0.00122 0.00097 -0.00025 2.62057 D82 2.68452 -0.00017 -0.00273 -0.00038 -0.00311 2.68140 D83 -1.60723 -0.00021 -0.00230 -0.00030 -0.00260 -1.60983 D84 0.49984 -0.00015 -0.00260 -0.00033 -0.00293 0.49691 D85 0.55013 0.00002 -0.00121 0.00067 -0.00054 0.54959 D86 2.54157 -0.00002 -0.00078 0.00076 -0.00002 2.54154 D87 -1.63454 0.00004 -0.00108 0.00073 -0.00036 -1.63490 D88 1.45577 -0.00005 0.00234 0.00099 0.00333 1.45910 D89 -0.64770 -0.00003 0.00250 0.00067 0.00317 -0.64453 D90 -2.78115 -0.00002 0.00283 0.00134 0.00417 -2.77698 D91 -0.59342 0.00001 0.00200 0.00141 0.00340 -0.59001 D92 -2.69689 0.00003 0.00216 0.00109 0.00324 -2.69365 D93 1.45284 0.00004 0.00249 0.00176 0.00425 1.45709 D94 -2.69739 -0.00004 0.00217 0.00122 0.00338 -2.69401 D95 1.48232 -0.00002 0.00233 0.00089 0.00322 1.48555 D96 -0.65113 -0.00001 0.00266 0.00157 0.00422 -0.64690 D97 -0.03660 -0.00004 0.00041 -0.00081 -0.00040 -0.03700 D98 3.10981 0.00005 -0.00000 0.00157 0.00157 3.11137 D99 3.12862 -0.00010 0.00013 -0.00254 -0.00241 3.12621 D100 -0.00816 -0.00001 -0.00028 -0.00016 -0.00044 -0.00860 D101 0.01063 0.00012 -0.00053 0.00352 0.00299 0.01362 D102 -3.13479 0.00005 -0.00021 0.00163 0.00142 -3.13337 D103 -3.13766 0.00008 0.00040 0.00187 0.00227 -3.13539 D104 0.00010 0.00001 0.00073 -0.00003 0.00070 0.00080 Item Value Threshold Converged? Maximum Force 0.001394 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.102933 0.010000 NO RMS Displacement 0.016097 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.908502 0.000000 3 O 1.671462 1.622068 0.000000 4 O 1.591350 4.027243 2.506154 0.000000 5 O 1.592108 3.165309 2.552845 2.481181 0.000000 6 O 3.754189 1.593575 2.580474 4.989425 4.354813 7 O 4.080200 1.605059 2.511347 4.772031 4.311968 8 O 5.440639 7.251859 5.836600 4.880813 6.940917 9 O 3.946801 5.454296 3.926180 2.926394 5.265998 10 O 1.476892 3.608741 2.615263 2.613057 2.654244 11 O 3.184891 1.482156 2.582883 4.461496 2.723172 12 N 8.919281 10.025639 8.835174 7.453644 9.265609 13 N 5.970871 7.383968 5.919045 4.622651 7.020065 14 N 7.623262 8.561104 7.298383 6.277652 8.442933 15 N 7.433579 9.077282 7.740335 5.887346 7.702065 16 N 5.681745 7.683741 6.160638 4.095282 6.313217 17 C 2.642478 5.235215 3.648514 1.452196 3.709404 18 C 5.304036 6.856891 5.344589 4.142746 6.576415 19 C 3.315318 5.393128 3.815053 2.465829 4.721987 20 C 4.702910 6.872963 5.324309 3.847931 6.071542 21 C 5.610588 7.645600 6.060610 4.435981 6.867894 22 C 7.753669 9.096132 7.799268 6.241654 8.177865 23 C 6.079631 7.692732 6.218862 4.565839 6.867300 24 C 7.127370 8.407799 7.059939 5.652778 7.798374 25 C 6.957213 7.943511 6.624882 5.696242 7.974698 26 C 6.453956 8.399890 6.964631 4.876953 6.802934 27 H 2.152552 2.652505 2.595593 3.309754 0.990638 28 H 4.184793 2.170613 2.759609 4.650088 4.202832 29 H 3.942252 2.173837 2.676483 4.985798 4.831501 30 H 5.144519 6.907913 5.589216 4.863096 6.664990 31 H 9.364950 10.486424 9.342968 7.909570 9.555787 32 H 9.244952 10.112311 8.987715 7.838464 9.663784 33 H 2.793357 5.616300 4.132399 2.086775 3.749041 34 H 3.489652 5.998230 4.415410 2.022096 4.284776 35 H 5.953838 7.190732 5.783503 4.972222 7.319539 36 H 2.969010 4.782261 3.324174 2.682548 4.524886 37 H 4.873765 7.334492 5.794385 4.066676 6.112326 38 H 6.626374 8.590774 7.033605 5.511521 7.925172 39 H 5.715451 7.954634 6.337611 4.369521 6.785021 40 H 7.325189 8.067069 6.832345 6.218398 8.458631 41 H 6.501657 8.651468 7.231655 4.974187 6.681372 6 7 8 9 10 6 O 0.000000 7 O 2.484895 0.000000 8 O 7.171847 7.876909 0.000000 9 O 5.913400 5.685868 3.062355 0.000000 10 O 3.877993 4.982088 4.946252 4.354843 0.000000 11 O 2.580942 2.646665 8.219733 6.486631 3.885709 12 N 11.130296 9.522977 8.923799 6.565306 9.997883 13 N 8.013596 7.278715 4.397261 2.357619 6.576880 14 N 9.323082 8.066711 6.581018 4.368107 8.469263 15 N 10.238159 8.932359 7.745884 5.553000 8.438986 16 N 8.634900 7.823926 5.386669 3.455465 6.437719 17 C 5.937451 5.998069 3.765182 2.438882 2.992133 18 C 7.271188 6.981684 2.971512 1.424042 5.628177 19 C 5.768831 6.016574 2.456546 1.434211 3.357747 20 C 7.099841 7.516328 1.424160 2.378446 4.454896 21 C 8.023690 8.031392 2.372705 2.376779 5.675940 22 C 10.171700 8.760603 7.689982 5.376399 8.766922 23 C 8.549338 7.610254 5.308233 3.139202 6.855262 24 C 9.324644 8.079582 6.532233 4.242498 8.031226 25 C 8.537948 7.569127 5.389729 3.359341 7.640696 26 C 9.504427 8.470301 6.702350 4.705364 7.344904 27 H 3.851422 3.875521 7.587505 5.913822 3.042904 28 H 3.370046 0.972699 8.164313 5.708419 5.306740 29 H 0.972150 2.722602 6.568263 5.412041 3.986104 30 H 6.689825 7.679113 0.970490 3.499588 4.421666 31 H 11.680182 9.990491 9.722873 7.327740 10.500468 32 H 11.152709 9.475255 9.112754 6.710130 10.326305 33 H 6.216329 6.603200 3.914910 3.378872 2.715493 34 H 6.841761 6.597811 4.228312 2.665205 4.027797 35 H 7.411703 7.214428 2.963178 2.058933 6.168089 36 H 4.921912 5.536484 2.543376 2.053685 2.712675 37 H 7.599578 8.139345 2.086387 3.303494 4.480472 38 H 8.855559 8.946608 2.485592 3.284547 6.576032 39 H 8.512017 8.358278 3.303617 2.881654 5.916430 40 H 8.482030 7.627131 5.342534 3.615653 7.902216 41 H 9.805802 8.869420 7.095136 5.306363 7.354214 11 12 13 14 15 11 O 0.000000 12 N 10.692329 0.000000 13 N 8.381728 4.629400 0.000000 14 N 9.561254 3.065447 2.264535 0.000000 15 N 9.571194 2.325706 4.045154 3.715617 0.000000 16 N 8.297170 4.173680 2.463663 3.592809 2.415682 17 C 5.761292 7.383548 4.063547 6.037782 5.686001 18 C 7.902208 6.056349 1.453901 3.646485 5.210005 19 C 6.242424 7.566679 3.479353 5.632888 6.193926 20 C 7.707811 7.937280 3.666554 5.930305 6.538179 21 C 8.542727 6.725480 2.512951 4.702183 5.505562 22 C 9.762073 1.355889 3.528075 2.555472 1.345515 23 C 8.502688 3.652159 1.386630 2.301199 2.682004 24 C 9.239978 2.421936 2.208310 1.384770 2.374370 25 C 9.038993 4.277466 1.385282 1.308116 4.431041 26 C 8.866861 3.541646 3.567663 4.026870 1.340361 27 H 1.852234 9.943641 7.734700 9.075325 8.503113 28 H 2.889095 8.886854 7.077714 7.690698 8.334749 29 H 3.416119 10.848298 7.502250 8.828376 10.051161 30 H 7.826522 9.681636 5.174732 7.368540 8.426742 31 H 11.040078 1.009422 5.507900 4.058294 2.501479 32 H 10.874671 1.009025 4.725209 2.783123 3.228763 33 H 5.964035 8.301468 5.018651 7.053701 6.457817 34 H 6.481073 6.509964 3.610406 5.459650 4.683551 35 H 8.364690 6.599638 2.043831 3.850636 6.059253 36 H 5.694529 8.482811 4.343033 6.421149 7.190170 37 H 7.998310 8.434969 4.475452 6.715852 6.805352 38 H 9.540057 7.163207 3.052298 5.030503 6.116905 39 H 8.716567 6.187105 2.606899 4.636226 4.719108 40 H 9.278193 5.189945 2.147379 2.125073 5.510139 41 H 8.954874 4.381008 4.489646 5.114046 2.056521 16 17 18 19 20 16 N 0.000000 17 C 3.514881 0.000000 18 C 3.147961 3.360800 0.000000 19 C 3.884651 1.526179 2.352498 0.000000 20 C 4.132963 2.563234 2.388050 1.544990 0.000000 21 C 3.222330 3.231118 1.537524 2.388992 1.524874 22 C 2.818809 6.072634 4.894057 6.287237 6.641629 23 C 1.342612 4.090149 2.563033 4.018087 4.288433 24 C 2.443110 5.382443 3.636934 5.299645 5.619977 25 C 3.524993 5.329146 2.522074 4.660583 4.888776 26 C 1.337919 4.507896 4.449773 5.118030 5.414399 27 H 7.186353 4.580840 7.278364 5.440198 6.833542 28 H 7.444317 5.954151 6.960829 6.129585 7.655920 29 H 8.371331 5.776836 6.703332 5.367182 6.628626 30 H 6.038383 3.854696 3.731752 2.641630 1.957720 31 H 4.711310 7.911223 6.903422 8.250175 8.661998 32 H 4.768064 7.815980 6.174332 7.843063 8.242588 33 H 4.292381 1.094128 4.205341 2.160009 2.790884 34 H 2.530834 1.091598 3.240253 2.168818 2.862166 35 H 4.160181 4.261582 1.096278 3.016092 2.906220 36 H 4.936833 2.148973 3.136859 1.096614 2.180074 37 H 4.410075 2.655760 3.349895 2.209376 1.099422 38 H 3.999462 4.280006 2.199487 3.339917 2.178601 39 H 2.438397 3.139637 2.170175 2.822961 2.165022 40 H 4.513336 5.857774 2.786802 4.949955 5.124884 41 H 2.059418 4.595756 5.176771 5.459307 5.728408 21 22 23 24 25 21 C 0.000000 22 C 5.475011 0.000000 23 C 3.153033 2.385645 0.000000 24 C 4.411925 1.410514 1.398451 0.000000 25 C 3.725494 3.512146 2.206410 2.116959 0.000000 26 C 4.518471 2.304680 2.218007 2.662381 4.354867 27 H 7.670372 8.912730 7.650109 8.515385 8.601635 28 H 8.038333 8.185858 7.255436 7.627089 7.338200 29 H 7.512373 9.889572 8.171303 8.940067 7.966172 30 H 3.221587 8.428746 6.045770 7.296311 6.175607 31 H 7.499437 2.033282 4.416471 3.311066 5.250748 32 H 7.010755 2.044909 3.997826 2.624594 4.082518 33 H 3.751594 6.971931 5.019265 6.349151 6.327150 34 H 3.034865 5.178499 3.326914 4.623862 4.918334 35 H 2.188498 5.561122 3.377821 4.203106 2.565748 36 H 3.293847 7.238725 5.000293 6.214070 5.384262 37 H 2.194339 7.103166 4.852621 6.232967 5.773532 38 H 1.092231 5.992373 3.797550 4.899902 4.027692 39 H 1.092148 4.891221 2.728541 4.044045 3.914391 40 H 4.072441 4.546355 3.234557 3.174272 1.083013 41 H 5.016026 3.266249 3.206945 3.749995 5.391006 26 27 28 29 30 26 C 0.000000 27 H 7.672107 0.000000 28 H 7.961893 3.839344 0.000000 29 H 9.327574 4.488913 3.626879 0.000000 30 H 7.335093 7.246000 8.053870 6.115592 0.000000 31 H 3.833090 10.228791 9.289555 11.466487 10.455143 32 H 4.342361 10.284716 8.859198 10.818815 9.880830 33 H 5.202138 4.631976 6.626231 6.131234 3.824581 34 H 3.457794 5.211357 6.413819 6.684520 4.521416 35 H 5.424352 7.940595 7.286450 6.728560 3.739464 36 H 6.143819 5.100396 5.811760 4.483919 2.356549 37 H 5.576546 6.929644 8.262460 7.226684 2.352454 38 H 5.224199 8.715336 8.992468 8.277186 3.433631 39 H 3.644544 7.661181 8.255595 8.096703 4.063465 40 H 5.418478 9.017129 7.502371 7.815768 6.108023 41 H 1.087960 7.588967 8.351187 9.713254 7.653648 31 32 33 34 35 31 H 0.000000 32 H 1.738163 0.000000 33 H 8.784174 8.791556 0.000000 34 H 6.995959 7.026330 1.796617 0.000000 35 H 7.513538 6.569266 5.056219 4.282519 0.000000 36 H 9.173780 8.698444 2.515663 3.060363 3.528438 37 H 9.083365 8.846439 2.475197 2.903339 3.956670 38 H 7.977975 7.396643 4.697140 4.091820 2.406159 39 H 6.873604 6.611363 3.626994 2.604013 3.045041 40 H 6.180242 4.853006 6.834826 5.611883 2.380739 41 H 4.481467 5.259588 5.101657 3.519134 6.210611 36 37 38 39 40 36 H 0.000000 37 H 2.773914 0.000000 38 H 4.106547 2.720082 0.000000 39 H 3.866198 2.416854 1.784071 0.000000 40 H 5.512708 6.107382 4.217169 4.507258 0.000000 41 H 6.467159 5.689785 5.745995 4.041679 6.438753 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.689779 0.152983 -1.134251 2 15 0 -4.296037 -1.322831 0.789623 3 8 0 -2.925792 -0.572639 0.352879 4 8 0 -1.107693 0.037130 -1.260659 5 8 0 -3.196935 -0.957545 -2.156175 6 8 0 -5.109399 -0.298901 1.700387 7 8 0 -3.770620 -2.385273 1.871920 8 8 0 0.386562 4.214539 0.773743 9 8 0 0.560542 1.158527 0.866133 10 8 0 -3.262759 1.513118 -1.188444 11 8 0 -5.059178 -1.834602 -0.373344 12 7 0 5.557736 -3.023713 0.066028 13 7 0 2.833344 0.575014 1.094718 14 7 0 4.181502 -1.032524 1.947014 15 7 0 4.426077 -1.934493 -1.649157 16 7 0 2.986973 -0.027968 -1.289071 17 6 0 -0.292964 1.228982 -1.417441 18 6 0 1.868232 1.662106 1.119607 19 6 0 -0.121108 1.974175 -0.096692 20 6 0 0.720899 3.262543 -0.231321 21 6 0 2.127799 2.761398 0.076457 22 6 0 4.700366 -2.053832 -0.337312 23 6 0 3.271209 -0.176359 0.014692 24 6 0 4.107112 -1.150699 0.569302 25 6 0 3.408418 -0.010744 2.210596 26 6 0 3.604958 -0.948832 -2.037490 27 1 0 -4.054446 -1.349146 -1.851727 28 1 0 -3.216960 -3.078094 1.472416 29 1 0 -4.554437 0.179879 2.339030 30 1 0 -0.540482 4.473322 0.649361 31 1 0 5.813813 -3.734150 -0.603775 32 1 0 5.630830 -3.232835 1.050435 33 1 0 -0.754653 1.886844 -2.159853 34 1 0 0.666836 0.855975 -1.779709 35 1 0 1.901632 2.064707 2.138736 36 1 0 -1.111663 2.212525 0.308960 37 1 0 0.643342 3.707417 -1.233719 38 1 0 2.764315 3.560418 0.462958 39 1 0 2.585166 2.330249 -0.816690 40 1 0 3.211113 0.383304 3.199896 41 1 0 3.416055 -0.894165 -3.107529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2655057 0.0948020 0.0849534 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2916.7630115137 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74583054 A.U. after 10 cycles Convg = 0.7212D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000793901 RMS 0.000095950 Step number 42 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 4.66D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00238 0.00318 0.00393 0.00445 0.00496 Eigenvalues --- 0.00764 0.00915 0.01143 0.01480 0.02102 Eigenvalues --- 0.02197 0.02224 0.02337 0.02347 0.02386 Eigenvalues --- 0.02684 0.02886 0.03056 0.03171 0.03292 Eigenvalues --- 0.03395 0.04270 0.04386 0.04861 0.05022 Eigenvalues --- 0.05148 0.05338 0.05374 0.05449 0.05502 Eigenvalues --- 0.05706 0.05984 0.06095 0.06312 0.06674 Eigenvalues --- 0.06972 0.07611 0.08076 0.09340 0.11689 Eigenvalues --- 0.12139 0.14208 0.14544 0.14767 0.15047 Eigenvalues --- 0.15558 0.15877 0.15924 0.15997 0.16001 Eigenvalues --- 0.16014 0.16067 0.16196 0.16428 0.16513 Eigenvalues --- 0.17327 0.17392 0.18839 0.19743 0.20396 Eigenvalues --- 0.21198 0.22348 0.23299 0.23603 0.23843 Eigenvalues --- 0.24092 0.24859 0.24971 0.25012 0.25024 Eigenvalues --- 0.25278 0.25937 0.26378 0.27717 0.28227 Eigenvalues --- 0.29665 0.32319 0.33899 0.34217 0.34258 Eigenvalues --- 0.34300 0.34358 0.34564 0.34695 0.38173 Eigenvalues --- 0.38881 0.39747 0.41391 0.42408 0.43338 Eigenvalues --- 0.44039 0.44461 0.47778 0.50255 0.50769 Eigenvalues --- 0.51092 0.51295 0.52130 0.53290 0.53584 Eigenvalues --- 0.55866 0.56425 0.59529 0.61101 0.61955 Eigenvalues --- 0.64499 0.69997 0.76393 0.77302 0.78518 Eigenvalues --- 0.87441 0.90760 0.94109 0.98462 0.99863 Eigenvalues --- 1.00985 1.125021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.382 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.67027 -0.45004 -0.30460 0.10182 -0.04663 DIIS coeff's: 0.11327 -0.15122 0.06712 Cosine: 0.840 > 0.500 Length: 1.352 GDIIS step was calculated using 8 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01478580 RMS(Int)= 0.00004929 Iteration 2 RMS(Cart)= 0.00020349 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15861 0.00079 0.00130 0.00119 0.00249 3.16109 R2 3.00722 -0.00030 -0.00084 -0.00043 -0.00128 3.00594 R3 3.00865 -0.00039 -0.00051 -0.00018 -0.00069 3.00796 R4 2.79092 0.00004 0.00008 -0.00006 0.00002 2.79094 R5 3.06526 -0.00031 -0.00061 -0.00049 -0.00110 3.06416 R6 3.01142 -0.00001 -0.00040 0.00002 -0.00038 3.01104 R7 3.03312 0.00012 0.00008 0.00047 0.00055 3.03367 R8 2.80087 0.00004 0.00000 0.00010 0.00011 2.80097 R9 2.74425 -0.00025 -0.00069 -0.00071 -0.00140 2.74286 R10 1.87204 0.00007 0.00061 0.00014 0.00075 1.87279 R11 1.83710 -0.00003 -0.00002 -0.00002 -0.00004 1.83705 R12 1.83814 -0.00009 -0.00003 -0.00004 -0.00006 1.83807 R13 2.69127 0.00002 -0.00039 0.00020 -0.00019 2.69108 R14 1.83396 -0.00001 0.00000 -0.00002 -0.00002 1.83394 R15 2.69105 0.00005 -0.00024 0.00047 0.00023 2.69128 R16 2.71027 -0.00010 -0.00091 -0.00050 -0.00141 2.70885 R17 2.56226 0.00018 0.00013 -0.00009 0.00004 2.56230 R18 1.90753 0.00008 0.00022 -0.00001 0.00021 1.90774 R19 1.90678 0.00009 0.00021 0.00001 0.00022 1.90700 R20 2.74748 0.00009 0.00045 -0.00013 0.00032 2.74779 R21 2.62035 -0.00001 0.00023 -0.00011 0.00013 2.62048 R22 2.61780 0.00000 0.00002 0.00001 0.00003 2.61783 R23 2.61684 -0.00004 -0.00001 -0.00005 -0.00006 2.61677 R24 2.47198 0.00002 -0.00008 0.00010 0.00002 2.47200 R25 2.54266 -0.00004 0.00021 -0.00011 0.00010 2.54276 R26 2.53291 -0.00001 -0.00009 0.00000 -0.00008 2.53283 R27 2.53717 -0.00004 0.00014 -0.00017 -0.00003 2.53714 R28 2.52830 0.00001 0.00010 -0.00001 0.00010 2.52840 R29 2.88406 0.00005 0.00117 -0.00045 0.00072 2.88478 R30 2.06760 0.00010 0.00036 0.00019 0.00055 2.06815 R31 2.06282 0.00002 0.00009 -0.00014 -0.00004 2.06278 R32 2.90550 -0.00006 -0.00029 0.00009 -0.00020 2.90530 R33 2.07166 -0.00003 -0.00003 -0.00007 -0.00010 2.07156 R34 2.91961 0.00003 0.00010 0.00045 0.00055 2.92015 R35 2.07230 -0.00013 -0.00042 -0.00012 -0.00054 2.07176 R36 2.88159 0.00006 0.00004 0.00012 0.00017 2.88176 R37 2.07761 -0.00001 0.00002 -0.00004 -0.00002 2.07758 R38 2.06402 -0.00001 0.00007 -0.00004 0.00003 2.06405 R39 2.06386 -0.00002 -0.00041 0.00024 -0.00017 2.06369 R40 2.66548 -0.00004 -0.00002 -0.00006 -0.00008 2.66540 R41 2.64269 0.00004 -0.00010 0.00006 -0.00004 2.64264 R42 2.04660 -0.00000 -0.00002 -0.00001 -0.00003 2.04657 R43 2.05595 -0.00001 0.00006 -0.00007 -0.00001 2.05594 A1 1.75122 0.00020 0.00046 0.00094 0.00140 1.75263 A2 1.79599 -0.00019 0.00016 -0.00059 -0.00042 1.79556 A3 1.95807 -0.00005 -0.00070 -0.00044 -0.00114 1.95693 A4 1.78741 -0.00007 -0.00020 -0.00070 -0.00089 1.78651 A5 2.03738 0.00004 -0.00012 0.00043 0.00030 2.03768 A6 2.08891 0.00007 0.00046 0.00036 0.00082 2.08973 A7 1.86281 -0.00002 0.00048 0.00037 0.00085 1.86365 A8 1.78356 -0.00004 0.00034 -0.00060 -0.00026 1.78331 A9 1.96425 0.00012 -0.00112 0.00098 -0.00014 1.96410 A10 1.77932 -0.00004 0.00000 -0.00064 -0.00064 1.77868 A11 1.99052 -0.00006 -0.00067 -0.00012 -0.00080 1.98972 A12 2.05904 0.00003 0.00113 -0.00010 0.00104 2.06008 A13 2.16472 0.00020 0.00205 0.00083 0.00288 2.16760 A14 2.10202 -0.00009 0.00201 0.00061 0.00262 2.10464 A15 1.93286 -0.00012 0.00113 -0.00116 -0.00003 1.93283 A16 1.98290 -0.00001 -0.00055 0.00019 -0.00036 1.98254 A17 1.96151 -0.00005 0.00003 0.00002 0.00004 1.96156 A18 1.88814 0.00002 -0.00024 0.00019 -0.00005 1.88809 A19 1.93353 0.00012 0.00086 0.00010 0.00095 1.93448 A20 2.05609 0.00003 0.00014 0.00052 0.00074 2.05683 A21 2.07632 0.00001 0.00004 0.00033 0.00045 2.07677 A22 2.07501 -0.00001 -0.00081 0.00053 -0.00020 2.07482 A23 2.24992 0.00017 0.00144 0.00049 0.00191 2.25183 A24 2.18700 -0.00014 -0.00122 -0.00035 -0.00158 2.18542 A25 1.84128 -0.00003 -0.00014 -0.00002 -0.00017 1.84111 A26 1.80841 -0.00002 -0.00012 -0.00004 -0.00016 1.80825 A27 2.06301 -0.00003 0.00012 -0.00020 -0.00009 2.06292 A28 1.94910 -0.00001 0.00012 -0.00015 -0.00002 1.94908 A29 1.95033 -0.00003 0.00352 -0.00033 0.00319 1.95352 A30 1.90709 -0.00008 -0.00077 -0.00009 -0.00085 1.90624 A31 1.82211 0.00002 -0.00053 -0.00006 -0.00059 1.82152 A32 1.91893 0.00016 -0.00260 0.00096 -0.00163 1.91729 A33 1.93375 0.00002 0.00085 -0.00017 0.00067 1.93442 A34 1.92975 -0.00010 -0.00036 -0.00038 -0.00075 1.92900 A35 1.91996 0.00006 0.00039 0.00026 0.00065 1.92061 A36 1.86199 -0.00006 0.00031 -0.00021 0.00009 1.86208 A37 1.90003 -0.00002 -0.00105 -0.00012 -0.00116 1.89886 A38 1.99425 0.00005 0.00073 0.00011 0.00084 1.99509 A39 1.84448 -0.00003 -0.00083 0.00010 -0.00073 1.84375 A40 1.94228 0.00001 0.00037 -0.00015 0.00022 1.94251 A41 1.93563 0.00015 0.00263 0.00030 0.00293 1.93857 A42 1.84806 -0.00009 -0.00009 -0.00019 -0.00029 1.84777 A43 1.88030 -0.00001 0.00046 -0.00037 0.00009 1.88039 A44 1.97483 -0.00004 -0.00121 -0.00056 -0.00177 1.97306 A45 1.90131 -0.00010 -0.00105 0.00010 -0.00096 1.90036 A46 1.92119 0.00009 -0.00060 0.00072 0.00012 1.92131 A47 1.94765 -0.00001 -0.00002 -0.00034 -0.00036 1.94729 A48 1.86904 -0.00004 0.00035 -0.00002 0.00033 1.86937 A49 1.93520 0.00002 0.00008 0.00019 0.00026 1.93547 A50 1.78358 0.00003 0.00046 -0.00019 0.00026 1.78384 A51 1.95890 -0.00001 -0.00002 0.00022 0.00020 1.95910 A52 1.96286 0.00001 -0.00082 0.00010 -0.00072 1.96214 A53 1.78867 0.00000 0.00125 -0.00026 0.00098 1.78965 A54 1.96204 -0.00003 -0.00040 0.00004 -0.00036 1.96168 A55 1.92121 0.00000 0.00016 0.00018 0.00034 1.92155 A56 1.94839 0.00002 -0.00052 0.00006 -0.00046 1.94793 A57 1.92950 0.00001 -0.00014 0.00021 0.00008 1.92957 A58 1.91148 -0.00001 -0.00027 -0.00021 -0.00048 1.91100 A59 2.07416 -0.00002 -0.00000 0.00002 0.00002 2.07418 A60 2.13265 0.00001 0.00026 -0.00009 0.00018 2.13283 A61 2.07618 0.00000 -0.00026 0.00006 -0.00021 2.07597 A62 2.25184 0.00002 0.00033 -0.00006 0.00026 2.25211 A63 1.83112 0.00002 -0.00005 0.00007 0.00002 1.83113 A64 2.20020 -0.00004 -0.00027 0.00001 -0.00026 2.19993 A65 2.30706 -0.00003 -0.00050 -0.00002 -0.00052 2.30654 A66 1.94681 0.00000 0.00014 -0.00001 0.00013 1.94695 A67 2.02929 0.00003 0.00035 0.00003 0.00039 2.02968 A68 1.99689 0.00003 0.00017 0.00003 0.00019 1.99708 A69 2.10174 -0.00002 -0.00021 0.00002 -0.00020 2.10154 A70 2.18454 -0.00001 0.00005 -0.00004 0.00000 2.18454 A71 2.24854 0.00004 -0.00006 0.00026 0.00020 2.24874 A72 2.01337 -0.00002 0.00002 -0.00010 -0.00007 2.01330 A73 2.02127 -0.00002 0.00002 -0.00015 -0.00012 2.02115 D1 -2.67223 0.00015 -0.00067 0.00403 0.00336 -2.66887 D2 -0.83228 0.00008 -0.00070 0.00342 0.00271 -0.82957 D3 1.43580 0.00000 -0.00046 0.00316 0.00270 1.43851 D4 -2.11710 0.00009 0.00816 0.00902 0.01717 -2.09993 D5 2.31925 0.00025 0.00790 0.00955 0.01745 2.33670 D6 0.00257 0.00019 0.00754 0.00936 0.01690 0.01947 D7 0.78261 -0.00032 -0.00813 -0.00428 -0.01242 0.77019 D8 2.59466 -0.00018 -0.00766 -0.00364 -0.01131 2.58335 D9 -1.40271 -0.00014 -0.00767 -0.00343 -0.01109 -1.41380 D10 -1.74879 -0.00005 0.00676 -0.00057 0.00619 -1.74260 D11 2.67345 0.00001 0.00647 0.00024 0.00672 2.68017 D12 0.44750 -0.00007 0.00551 0.00019 0.00570 0.45320 D13 -0.73927 -0.00009 -0.00362 -0.00266 -0.00628 -0.74555 D14 1.12470 -0.00015 -0.00310 -0.00344 -0.00654 1.11816 D15 -2.91963 -0.00018 -0.00209 -0.00411 -0.00619 -2.92583 D16 -1.18221 -0.00010 0.00203 -0.00014 0.00189 -1.18032 D17 -3.10712 -0.00005 0.00141 -0.00015 0.00126 -3.10586 D18 0.98159 0.00005 0.00156 0.00059 0.00214 0.98374 D19 1.34406 -0.00005 -0.01539 -0.00269 -0.01808 1.32598 D20 -0.78357 -0.00017 -0.01391 -0.00363 -0.01754 -0.80111 D21 -2.84814 -0.00003 -0.01285 -0.00311 -0.01596 -2.86410 D22 -1.09849 -0.00007 -0.00722 -0.00746 -0.01468 -1.11317 D23 -3.03677 -0.00008 -0.00794 -0.00706 -0.01500 -3.05177 D24 1.09911 -0.00008 -0.00720 -0.00729 -0.01449 1.08462 D25 -2.33490 -0.00001 0.00444 -0.00035 0.00410 -2.33080 D26 -0.16289 0.00004 0.00577 -0.00019 0.00558 -0.15731 D27 1.93481 0.00001 0.00582 -0.00055 0.00527 1.94008 D28 1.92570 -0.00005 -0.00314 -0.00108 -0.00422 1.92148 D29 -0.22296 -0.00003 -0.00314 -0.00045 -0.00360 -0.22655 D30 -2.27819 -0.00009 -0.00262 -0.00101 -0.00363 -2.28182 D31 -0.20991 0.00004 -0.00085 0.00143 0.00056 -0.20934 D32 2.95328 0.00004 -0.00086 0.00182 0.00094 2.95422 D33 -2.93909 -0.00005 0.00028 -0.00226 -0.00196 -2.94105 D34 0.22410 -0.00005 0.00027 -0.00187 -0.00159 0.22251 D35 1.21431 0.00002 0.00462 0.00204 0.00666 1.22097 D36 -0.87921 0.00003 0.00345 0.00204 0.00549 -0.87371 D37 -3.02055 0.00001 0.00312 0.00209 0.00521 -3.01534 D38 -1.80417 0.00001 0.00399 0.00061 0.00460 -1.79958 D39 2.38550 0.00002 0.00281 0.00062 0.00343 2.38893 D40 0.24415 0.00000 0.00248 0.00067 0.00315 0.24730 D41 0.09149 -0.00000 -0.00158 -0.00159 -0.00317 0.08832 D42 -3.05782 0.00003 -0.00077 0.00020 -0.00057 -3.05839 D43 3.12890 -0.00000 -0.00113 -0.00040 -0.00153 3.12737 D44 -0.02041 0.00003 -0.00032 0.00138 0.00107 -0.01935 D45 3.06481 -0.00001 0.00079 0.00071 0.00150 3.06631 D46 -0.08387 0.00001 0.00083 0.00097 0.00180 -0.08207 D47 0.02254 -0.00003 0.00017 -0.00048 -0.00032 0.02222 D48 -3.12614 -0.00001 0.00021 -0.00022 -0.00002 -3.12616 D49 -3.13549 0.00001 0.00061 0.00075 0.00136 -3.13413 D50 -0.00043 0.00000 -0.00028 0.00158 0.00130 0.00086 D51 -0.01374 0.00002 0.00006 -0.00065 -0.00059 -0.01432 D52 3.13533 -0.00001 0.00003 -0.00093 -0.00090 3.13443 D53 -3.11090 0.00000 0.00022 -0.00017 0.00005 -3.11085 D54 0.00980 -0.00000 0.00024 -0.00054 -0.00030 0.00950 D55 -0.00337 -0.00001 -0.00033 0.00082 0.00049 -0.00288 D56 3.14032 0.00002 0.00090 -0.00074 0.00017 3.14048 D57 3.13756 0.00003 0.00051 0.00182 0.00233 3.13989 D58 0.00520 -0.00001 -0.00047 -0.00031 -0.00078 0.00442 D59 -0.00411 0.00001 0.00042 -0.00038 0.00004 -0.00407 D60 3.13538 -0.00001 -0.00082 0.00118 0.00036 3.13574 D61 1.08549 0.00002 0.00012 0.00002 0.00015 1.08563 D62 -3.12401 -0.00002 0.00102 -0.00039 0.00063 -3.12338 D63 -0.98113 0.00000 -0.00135 0.00023 -0.00112 -0.98225 D64 -3.07689 0.00001 -0.00025 0.00034 0.00009 -3.07681 D65 -1.00320 -0.00003 0.00065 -0.00007 0.00057 -1.00263 D66 1.13968 -0.00001 -0.00173 0.00055 -0.00118 1.13850 D67 -0.93853 0.00000 -0.00192 0.00040 -0.00152 -0.94005 D68 1.13516 -0.00003 -0.00102 -0.00001 -0.00103 1.13412 D69 -3.00515 -0.00001 -0.00339 0.00061 -0.00279 -3.00793 D70 0.48128 -0.00004 -0.00597 0.00076 -0.00520 0.47607 D71 2.57544 -0.00003 -0.00603 0.00069 -0.00534 2.57010 D72 -1.57173 -0.00006 -0.00654 0.00058 -0.00596 -1.57769 D73 2.60695 0.00001 -0.00480 0.00101 -0.00378 2.60317 D74 -1.58207 0.00003 -0.00486 0.00094 -0.00392 -1.58599 D75 0.55395 -0.00000 -0.00537 0.00083 -0.00454 0.54941 D76 -1.58903 0.00001 -0.00509 0.00111 -0.00398 -1.59301 D77 0.50514 0.00002 -0.00516 0.00104 -0.00411 0.50102 D78 2.64115 -0.00001 -0.00566 0.00093 -0.00473 2.63642 D79 -1.47812 0.00003 -0.00151 0.00120 -0.00031 -1.47843 D80 0.51383 0.00000 -0.00087 0.00094 0.00006 0.51390 D81 2.62057 0.00003 -0.00158 0.00105 -0.00053 2.62004 D82 2.68140 -0.00006 -0.00398 0.00129 -0.00269 2.67871 D83 -1.60983 -0.00009 -0.00335 0.00103 -0.00232 -1.61215 D84 0.49691 -0.00007 -0.00406 0.00114 -0.00291 0.49400 D85 0.54959 0.00002 -0.00132 0.00102 -0.00030 0.54929 D86 2.54154 -0.00001 -0.00069 0.00076 0.00007 2.54161 D87 -1.63490 0.00002 -0.00139 0.00087 -0.00053 -1.63543 D88 1.45910 -0.00003 0.00425 -0.00148 0.00277 1.46188 D89 -0.64453 -0.00000 0.00424 -0.00139 0.00285 -0.64168 D90 -2.77698 -0.00001 0.00504 -0.00132 0.00372 -2.77326 D91 -0.59001 -0.00001 0.00392 -0.00100 0.00292 -0.58709 D92 -2.69365 0.00001 0.00392 -0.00092 0.00300 -2.69065 D93 1.45709 0.00000 0.00472 -0.00084 0.00387 1.46096 D94 -2.69401 -0.00002 0.00408 -0.00120 0.00288 -2.69112 D95 1.48555 -0.00000 0.00407 -0.00111 0.00296 1.48851 D96 -0.64690 -0.00001 0.00487 -0.00103 0.00383 -0.64307 D97 -0.03700 -0.00001 -0.00119 0.00042 -0.00077 -0.03777 D98 3.11137 -0.00000 -0.00027 -0.00043 -0.00070 3.11067 D99 3.12621 -0.00001 -0.00121 0.00081 -0.00040 3.12581 D100 -0.00860 0.00000 -0.00028 -0.00005 -0.00033 -0.00893 D101 0.01362 -0.00002 0.00038 -0.00188 -0.00150 0.01212 D102 -3.13337 -0.00003 -0.00036 -0.00121 -0.00156 -3.13494 D103 -3.13539 0.00001 0.00117 -0.00017 0.00100 -3.13440 D104 0.00080 0.00000 0.00043 0.00051 0.00094 0.00174 Item Value Threshold Converged? Maximum Force 0.000794 0.002500 YES RMS Force 0.000096 0.001667 YES Maximum Displacement 0.063998 0.010000 NO RMS Displacement 0.014866 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.911377 0.000000 3 O 1.672779 1.621485 0.000000 4 O 1.590673 4.028541 2.508136 0.000000 5 O 1.591742 3.167475 2.553180 2.479477 0.000000 6 O 3.754100 1.593375 2.580656 4.991196 4.351695 7 O 4.083653 1.605349 2.510855 4.774131 4.319854 8 O 5.434719 7.233338 5.820929 4.882170 6.938149 9 O 3.938117 5.425293 3.902477 2.932452 5.260578 10 O 1.476902 3.612184 2.615394 2.612722 2.654563 11 O 3.190185 1.482212 2.582313 4.462087 2.726174 12 N 8.913374 9.994137 8.813830 7.454480 9.263855 13 N 5.960739 7.348571 5.891789 4.623204 7.013483 14 N 7.610112 8.516639 7.266771 6.276863 8.431790 15 N 7.435642 9.061635 7.729449 5.890920 7.711321 16 N 5.685493 7.671493 6.151327 4.100962 6.324174 17 C 2.643222 5.230814 3.642703 1.451457 3.714954 18 C 5.296082 6.826121 5.320352 4.145986 6.572146 19 C 3.309801 5.376481 3.799602 2.468204 4.720076 20 C 4.699558 6.857740 5.310109 3.848545 6.072949 21 C 5.606854 7.623719 6.042066 4.438135 6.870129 22 C 7.749688 9.068978 7.780283 6.243365 8.178869 23 C 6.075888 7.667326 6.199816 4.568993 6.868600 24 C 7.119783 8.374494 7.035932 5.653715 7.794691 25 C 6.942138 7.897070 6.590759 5.694806 7.961493 26 C 6.459733 8.390942 6.958178 4.882277 6.817106 27 H 2.152487 2.649562 2.590447 3.305944 0.991036 28 H 4.189207 2.170882 2.758304 4.651340 4.214514 29 H 3.944151 2.173405 2.678913 4.991092 4.830792 30 H 5.145983 6.904872 5.587398 4.870003 6.667418 31 H 9.361952 10.460178 9.325823 7.911566 9.557540 32 H 9.236466 10.075025 8.962943 7.839130 9.658062 33 H 2.800693 5.622288 4.134470 2.085745 3.762341 34 H 3.491127 5.992234 4.408420 2.020999 4.293073 35 H 5.945465 7.155998 5.757903 4.976977 7.313364 36 H 2.961393 4.767492 3.310989 2.685349 4.518685 37 H 4.873906 7.327093 5.785347 4.064727 6.118058 38 H 6.621769 8.565985 7.013184 5.513435 7.926883 39 H 5.716654 7.939259 6.324221 4.373315 6.793808 40 H 7.305932 8.012836 6.792878 6.215315 8.440070 41 H 6.512996 8.652312 7.232351 4.980963 6.703307 6 7 8 9 10 6 O 0.000000 7 O 2.484323 0.000000 8 O 7.151771 7.846796 0.000000 9 O 5.885063 5.646590 3.061659 0.000000 10 O 3.877009 4.983128 4.940393 4.346456 0.000000 11 O 2.580152 2.647786 8.210222 6.464166 3.895933 12 N 11.101841 9.479450 8.927096 6.568941 9.994841 13 N 7.980661 7.228559 4.400547 2.358393 6.569455 14 N 9.282241 8.005568 6.584763 4.368109 8.459000 15 N 10.224066 8.907475 7.748630 5.559753 8.443599 16 N 8.623623 7.801496 5.388982 3.463781 6.443843 17 C 5.932569 5.988318 3.763809 2.441051 2.994913 18 C 7.241406 6.936794 2.974613 1.424164 5.622108 19 C 5.752218 5.991716 2.456409 1.433463 3.353540 20 C 7.083908 7.489818 1.424059 2.377836 4.453746 21 C 8.001294 7.995761 2.372990 2.376870 5.674622 22 C 10.147270 8.721819 7.693109 5.381014 8.765773 23 C 8.526180 7.572321 5.310958 3.144541 6.854122 24 C 9.294461 8.032602 6.535352 4.245591 8.026513 25 C 8.494653 7.505283 5.393590 3.357205 7.628388 26 C 9.496190 8.452481 6.704718 4.713476 7.353020 27 H 3.844969 3.877087 7.581488 5.899090 3.047750 28 H 3.369511 0.972666 8.133710 5.668040 5.309083 29 H 0.972127 2.718550 6.546330 5.384015 3.985285 30 H 6.685765 7.667460 0.970481 3.507573 4.420904 31 H 11.656650 9.954041 9.726541 7.332785 10.500165 32 H 11.118964 9.424615 9.116354 6.712900 10.320533 33 H 6.219990 6.603528 3.910271 3.379700 2.725129 34 H 6.835472 6.585611 4.227243 2.669495 4.031510 35 H 7.377713 7.163352 2.969818 2.058162 6.161357 36 H 4.906795 5.515970 2.543127 2.052896 2.703438 37 H 7.591622 8.120841 2.086476 3.302820 4.484835 38 H 8.829442 8.906387 2.484632 3.283283 6.573562 39 H 8.496031 8.329732 3.303205 2.884810 5.920496 40 H 8.430410 7.553590 5.346604 3.610181 7.885406 41 H 9.806164 8.862827 7.097055 5.315444 7.367605 11 12 13 14 15 11 O 0.000000 12 N 10.662020 0.000000 13 N 8.352088 4.629547 0.000000 14 N 9.519647 3.065048 2.264698 0.000000 15 N 9.559334 2.325782 4.045386 3.715335 0.000000 16 N 8.291073 4.173818 2.463863 3.592749 2.415801 17 C 5.763104 7.384314 4.062122 6.035867 5.689454 18 C 7.878864 6.057147 1.454069 3.646262 5.211868 19 C 6.232895 7.567387 3.478360 5.631287 6.197025 20 C 7.702007 7.938270 3.666810 5.930769 6.539470 21 C 8.530561 6.727615 2.513680 4.703531 5.507757 22 C 9.737535 1.355908 3.528245 2.555105 1.345568 23 C 8.482362 3.652393 1.386696 2.301256 2.682210 24 C 9.210001 2.422034 2.208359 1.384736 2.374233 25 C 8.996948 4.277162 1.385296 1.308128 4.430859 26 C 8.863450 3.541630 3.567814 4.026552 1.340316 27 H 1.851986 9.928512 7.716814 9.049481 8.502844 28 H 2.891201 8.838134 7.023675 7.623918 8.306287 29 H 3.415818 10.821922 7.469861 8.789479 10.037734 30 H 7.830253 9.689020 5.183173 7.378035 8.432028 31 H 11.014511 1.009532 5.508518 4.058143 2.502234 32 H 10.837588 1.009143 4.725540 2.782860 3.229239 33 H 5.978608 8.302993 5.017005 7.052078 6.461815 34 H 6.481658 6.511890 3.609917 5.459230 4.687453 35 H 8.337349 6.598383 2.043386 3.848793 6.059442 36 H 5.685278 8.483970 4.343077 6.420312 7.193687 37 H 8.001424 8.433511 4.473874 6.714560 6.803576 38 H 9.525960 7.167151 3.054515 5.033935 6.120128 39 H 8.711236 6.189341 2.606950 4.637209 4.721449 40 H 9.228524 5.189560 2.147259 2.125071 5.509923 41 H 8.962562 4.380992 4.489777 5.113724 2.056430 16 17 18 19 20 16 N 0.000000 17 C 3.519615 0.000000 18 C 3.150407 3.361276 0.000000 19 C 3.889033 1.526560 2.352756 0.000000 20 C 4.134100 2.562291 2.388972 1.545279 0.000000 21 C 3.223758 3.232002 1.537419 2.389537 1.524963 22 C 2.818932 6.074011 4.895219 6.288593 6.642643 23 C 1.342596 4.091617 2.564412 4.019759 4.288984 24 C 2.442911 5.382369 3.637552 5.299807 5.620508 25 C 3.524961 5.326193 2.521207 4.657958 4.889018 26 C 1.337970 4.512949 4.452064 5.122415 5.415778 27 H 7.189517 4.584133 7.264697 5.433794 6.831884 28 H 7.418836 5.943547 6.913623 6.103866 7.628311 29 H 8.359920 5.772387 6.673008 5.350667 6.611061 30 H 6.043005 3.856243 3.740773 2.647901 1.957590 31 H 4.712133 7.913295 6.904973 8.252054 8.663596 32 H 4.768607 7.816174 6.174929 7.843214 8.243546 33 H 4.296552 1.094420 4.204904 2.159374 2.787894 34 H 2.535833 1.091575 3.241544 2.169621 2.860928 35 H 4.161451 4.263115 1.096224 3.017801 2.909356 36 H 4.941576 2.148392 3.138075 1.096330 2.180202 37 H 4.407795 2.653505 3.349764 2.209765 1.099411 38 H 4.001048 4.280677 2.199149 3.339658 2.178364 39 H 2.439525 3.143125 2.170264 2.825595 2.165089 40 H 4.513292 5.853236 2.784923 4.945591 5.124843 41 H 2.059379 4.602626 5.179327 5.464935 5.729936 21 22 23 24 25 21 C 0.000000 22 C 5.477073 0.000000 23 C 3.153967 2.385876 0.000000 24 C 4.413356 1.410470 1.398427 0.000000 25 C 3.726485 3.511878 2.206335 2.116806 0.000000 26 C 4.520448 2.304626 2.218017 2.662034 4.354649 27 H 7.666475 8.901710 7.640958 8.499039 8.574424 28 H 8.001018 8.142260 7.213408 7.574971 7.269627 29 H 7.488043 9.866656 8.148801 8.911400 7.924142 30 H 3.222396 8.435600 6.052510 7.303967 6.185623 31 H 7.502131 2.033829 4.417305 3.311575 5.250742 32 H 7.012722 2.045283 3.998434 2.625095 4.082302 33 H 3.751149 6.973857 5.020459 6.349340 6.324303 34 H 3.036244 5.180798 3.328923 4.624821 4.916931 35 H 2.188525 5.560444 3.377843 4.202088 2.563775 36 H 3.294143 7.240591 5.002759 6.214950 5.382519 37 H 2.193902 7.101535 4.850439 6.231108 5.772421 38 H 1.092246 5.995956 3.799316 4.902945 4.030871 39 H 1.092060 4.893336 2.728953 4.045230 3.914855 40 H 4.073160 4.546038 3.234438 3.174115 1.082996 41 H 5.017956 3.266188 3.206902 3.749642 5.390794 26 27 28 29 30 26 C 0.000000 27 H 7.678623 0.000000 28 H 7.941218 3.844175 0.000000 29 H 9.319217 4.484201 3.623069 0.000000 30 H 7.339283 7.248020 8.041487 6.110988 0.000000 31 H 3.833795 10.217862 9.248429 11.445000 10.462636 32 H 4.342754 10.264097 8.802788 10.787735 9.889475 33 H 5.207371 4.646966 6.626377 6.133760 3.819609 34 H 3.463042 5.215983 6.400373 6.678287 4.521846 35 H 5.425265 7.924045 7.233219 6.693663 3.753584 36 H 6.148541 5.090932 5.791064 4.469937 2.365705 37 H 5.574583 6.935324 8.242580 7.216611 2.347348 38 H 5.226643 8.710712 8.950828 8.248334 3.431191 39 H 3.646623 7.664445 8.225131 8.078633 4.062386 40 H 5.418250 8.983571 7.424781 7.765205 6.119062 41 H 1.087954 7.605558 8.342752 9.712636 7.656273 31 32 33 34 35 31 H 0.000000 32 H 1.738259 0.000000 33 H 8.787129 8.792427 0.000000 34 H 6.999006 7.027896 1.796374 0.000000 35 H 7.513016 6.567739 5.056881 4.284325 0.000000 36 H 9.176106 8.699160 2.513385 3.060334 3.531838 37 H 9.082323 8.845148 2.471099 2.899300 3.959163 38 H 7.982271 7.400416 4.696295 4.093441 2.405059 39 H 6.876494 6.613368 3.629387 2.607873 3.044357 40 H 6.180059 4.852578 6.830345 5.609317 2.377900 41 H 4.482175 5.259987 5.108927 3.525712 6.211987 36 37 38 39 40 36 H 0.000000 37 H 2.774383 0.000000 38 H 4.105675 2.720413 0.000000 39 H 3.868218 2.415300 1.783711 0.000000 40 H 5.509031 6.106664 4.220427 4.507496 0.000000 41 H 6.473045 5.687770 5.748029 4.043743 6.438536 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.689667 0.159182 -1.142969 2 15 0 -4.272949 -1.336290 0.789102 3 8 0 -2.912189 -0.575518 0.343265 4 8 0 -1.109104 0.049329 -1.284371 5 8 0 -3.201026 -0.947816 -2.166057 6 8 0 -5.090275 -0.318982 1.703381 7 8 0 -3.731771 -2.392247 1.870410 8 8 0 0.369244 4.210886 0.796859 9 8 0 0.545764 1.155176 0.869181 10 8 0 -3.267951 1.517540 -1.184096 11 8 0 -5.038949 -1.855456 -0.368767 12 7 0 5.550792 -3.020488 0.054013 13 7 0 2.818023 0.567176 1.099643 14 7 0 4.160027 -1.049452 1.944862 15 7 0 4.432814 -1.912850 -1.658449 16 7 0 2.991431 -0.009597 -1.289474 17 6 0 -0.295035 1.243233 -1.420804 18 6 0 1.853422 1.654771 1.131244 19 6 0 -0.130623 1.976071 -0.091781 20 6 0 0.711204 3.266284 -0.212465 21 6 0 2.116870 2.764564 0.100414 22 6 0 4.696690 -2.046234 -0.345767 23 6 0 3.265722 -0.171473 0.014798 24 6 0 4.096537 -1.152373 0.565416 25 6 0 3.384160 -0.031082 2.213474 26 6 0 3.614917 -0.922946 -2.042615 27 1 0 -4.049320 -1.351874 -1.850960 28 1 0 -3.173100 -3.079998 1.469207 29 1 0 -4.536605 0.161249 2.342020 30 1 0 -0.553217 4.479568 0.660082 31 1 0 5.812998 -3.723904 -0.620975 32 1 0 5.617622 -3.239270 1.036885 33 1 0 -0.753278 1.909399 -2.158361 34 1 0 0.666778 0.875289 -1.782841 35 1 0 1.883310 2.046639 2.154598 36 1 0 -1.123640 2.210624 0.309270 37 1 0 0.639974 3.717782 -1.212354 38 1 0 2.748875 3.561252 0.498986 39 1 0 2.581620 2.343595 -0.793671 40 1 0 3.178100 0.351474 3.205477 41 1 0 3.434372 -0.856920 -3.113450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647621 0.0952080 0.0853173 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2917.9532595267 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74585602 A.U. after 10 cycles Convg = 0.7948D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000572684 RMS 0.000093040 Step number 43 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 6.18D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00220 0.00322 0.00383 0.00426 0.00496 Eigenvalues --- 0.00592 0.00767 0.01144 0.01478 0.02103 Eigenvalues --- 0.02177 0.02199 0.02241 0.02338 0.02375 Eigenvalues --- 0.02435 0.02887 0.03060 0.03161 0.03309 Eigenvalues --- 0.03503 0.04274 0.04403 0.04873 0.05020 Eigenvalues --- 0.05167 0.05320 0.05352 0.05442 0.05504 Eigenvalues --- 0.05708 0.05988 0.06080 0.06323 0.06681 Eigenvalues --- 0.06970 0.07586 0.08084 0.09349 0.11771 Eigenvalues --- 0.12077 0.14255 0.14599 0.14841 0.15085 Eigenvalues --- 0.15563 0.15880 0.15948 0.15958 0.16001 Eigenvalues --- 0.16010 0.16049 0.16210 0.16465 0.16728 Eigenvalues --- 0.17387 0.17592 0.18502 0.19755 0.20340 Eigenvalues --- 0.21216 0.22341 0.23374 0.23585 0.23801 Eigenvalues --- 0.23958 0.24884 0.24925 0.25014 0.25030 Eigenvalues --- 0.25273 0.26133 0.27152 0.27707 0.28318 Eigenvalues --- 0.30582 0.33403 0.33904 0.34218 0.34248 Eigenvalues --- 0.34286 0.34425 0.34563 0.35479 0.38200 Eigenvalues --- 0.39236 0.39755 0.41490 0.42589 0.43320 Eigenvalues --- 0.44038 0.44463 0.47775 0.50275 0.50796 Eigenvalues --- 0.51091 0.51290 0.52203 0.53327 0.53621 Eigenvalues --- 0.55859 0.56526 0.59563 0.61101 0.61899 Eigenvalues --- 0.64385 0.71615 0.76448 0.77284 0.78958 Eigenvalues --- 0.88357 0.91816 0.93815 0.98314 0.99963 Eigenvalues --- 1.01108 1.215931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.131 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47665 -0.08540 -0.35758 -0.01203 0.04624 DIIS coeff's: -0.07575 0.02116 0.00828 -0.02158 Cosine: 0.975 > 0.500 Length: 0.928 GDIIS step was calculated using 9 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01790489 RMS(Int)= 0.00006539 Iteration 2 RMS(Cart)= 0.00014122 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16109 0.00016 0.00162 0.00102 0.00264 3.16373 R2 3.00594 0.00008 -0.00106 -0.00026 -0.00132 3.00461 R3 3.00796 -0.00023 -0.00020 -0.00047 -0.00067 3.00728 R4 2.79094 -0.00002 -0.00002 -0.00002 -0.00004 2.79090 R5 3.06416 -0.00038 -0.00059 -0.00069 -0.00128 3.06288 R6 3.01104 0.00021 -0.00036 0.00010 -0.00026 3.01078 R7 3.03367 -0.00004 0.00057 0.00003 0.00060 3.03427 R8 2.80097 0.00007 0.00005 0.00010 0.00014 2.80112 R9 2.74286 0.00002 -0.00110 -0.00017 -0.00126 2.74159 R10 1.87279 -0.00009 0.00052 0.00018 0.00070 1.87349 R11 1.83705 0.00000 0.00003 -0.00003 0.00000 1.83706 R12 1.83807 -0.00006 0.00006 -0.00008 -0.00001 1.83806 R13 2.69108 0.00006 -0.00014 0.00013 -0.00001 2.69107 R14 1.83394 -0.00001 -0.00000 -0.00005 -0.00005 1.83389 R15 2.69128 -0.00002 0.00028 0.00012 0.00040 2.69168 R16 2.70885 0.00011 -0.00114 0.00012 -0.00102 2.70784 R17 2.56230 0.00007 -0.00024 0.00003 -0.00021 2.56208 R18 1.90774 -0.00003 0.00013 -0.00006 0.00007 1.90781 R19 1.90700 -0.00003 0.00013 -0.00004 0.00009 1.90709 R20 2.74779 -0.00006 0.00011 0.00000 0.00012 2.74791 R21 2.62048 -0.00013 0.00020 -0.00010 0.00010 2.62058 R22 2.61783 0.00003 0.00004 0.00007 0.00011 2.61794 R23 2.61677 0.00003 0.00001 0.00002 0.00002 2.61679 R24 2.47200 0.00001 -0.00004 0.00001 -0.00003 2.47197 R25 2.54276 -0.00003 0.00017 -0.00003 0.00014 2.54289 R26 2.53283 0.00002 -0.00008 -0.00002 -0.00010 2.53273 R27 2.53714 -0.00004 0.00004 -0.00004 0.00001 2.53715 R28 2.52840 -0.00002 0.00008 0.00002 0.00010 2.52849 R29 2.88478 -0.00006 0.00063 -0.00008 0.00055 2.88533 R30 2.06815 -0.00003 0.00033 -0.00003 0.00030 2.06845 R31 2.06278 0.00007 -0.00007 0.00015 0.00008 2.06286 R32 2.90530 -0.00003 -0.00010 0.00008 -0.00003 2.90527 R33 2.07156 -0.00001 -0.00007 -0.00008 -0.00014 2.07142 R34 2.92015 -0.00005 0.00030 -0.00009 0.00021 2.92036 R35 2.07176 0.00001 -0.00015 -0.00003 -0.00018 2.07158 R36 2.88176 0.00004 0.00007 0.00006 0.00013 2.88190 R37 2.07758 -0.00003 -0.00003 -0.00009 -0.00013 2.07746 R38 2.06405 -0.00002 0.00003 -0.00003 0.00000 2.06405 R39 2.06369 0.00003 -0.00015 0.00002 -0.00014 2.06356 R40 2.66540 -0.00002 0.00000 0.00001 0.00001 2.66541 R41 2.64264 0.00002 -0.00012 0.00005 -0.00007 2.64257 R42 2.04657 0.00001 0.00001 0.00002 0.00003 2.04659 R43 2.05594 -0.00000 0.00005 -0.00001 0.00004 2.05597 A1 1.75263 0.00018 0.00104 0.00075 0.00178 1.75441 A2 1.79556 -0.00033 -0.00027 -0.00002 -0.00029 1.79527 A3 1.95693 0.00005 -0.00096 -0.00062 -0.00158 1.95535 A4 1.78651 0.00007 -0.00101 -0.00042 -0.00142 1.78509 A5 2.03768 -0.00005 0.00013 -0.00032 -0.00019 2.03749 A6 2.08973 0.00006 0.00106 0.00069 0.00175 2.09148 A7 1.86365 0.00003 0.00039 0.00084 0.00123 1.86488 A8 1.78331 0.00002 0.00008 -0.00024 -0.00017 1.78314 A9 1.96410 -0.00007 -0.00009 -0.00022 -0.00031 1.96380 A10 1.77868 0.00004 -0.00066 0.00018 -0.00049 1.77820 A11 1.98972 0.00003 -0.00041 -0.00033 -0.00074 1.98898 A12 2.06008 -0.00004 0.00069 -0.00008 0.00061 2.06070 A13 2.16760 -0.00057 0.00198 0.00014 0.00211 2.16971 A14 2.10464 -0.00036 0.00170 -0.00042 0.00128 2.10593 A15 1.93283 0.00007 -0.00082 0.00137 0.00056 1.93338 A16 1.98254 0.00006 -0.00031 0.00014 -0.00017 1.98237 A17 1.96156 -0.00005 0.00002 -0.00015 -0.00013 1.96143 A18 1.88809 0.00001 -0.00010 -0.00011 -0.00021 1.88788 A19 1.93448 -0.00006 0.00067 -0.00009 0.00056 1.93504 A20 2.05683 -0.00002 0.00060 0.00034 0.00094 2.05777 A21 2.07677 -0.00001 0.00046 0.00033 0.00079 2.07756 A22 2.07482 0.00005 -0.00010 0.00071 0.00061 2.07542 A23 2.25183 -0.00023 0.00131 -0.00006 0.00123 2.25306 A24 2.18542 0.00018 -0.00101 0.00006 -0.00096 2.18446 A25 1.84111 0.00005 -0.00011 0.00002 -0.00009 1.84102 A26 1.80825 0.00001 -0.00013 0.00007 -0.00007 1.80818 A27 2.06292 -0.00000 0.00001 -0.00004 -0.00003 2.06289 A28 1.94908 -0.00002 -0.00005 0.00011 0.00006 1.94914 A29 1.95352 -0.00032 0.00199 -0.00056 0.00142 1.95494 A30 1.90624 -0.00001 -0.00059 -0.00020 -0.00080 1.90544 A31 1.82152 0.00015 -0.00014 0.00034 0.00020 1.82171 A32 1.91729 0.00030 -0.00234 0.00148 -0.00086 1.91643 A33 1.93442 -0.00002 0.00099 -0.00031 0.00068 1.93511 A34 1.92900 -0.00012 0.00023 -0.00084 -0.00061 1.92839 A35 1.92061 0.00003 0.00043 0.00039 0.00082 1.92143 A36 1.86208 0.00002 0.00010 -0.00000 0.00009 1.86217 A37 1.89886 -0.00000 -0.00092 -0.00038 -0.00129 1.89757 A38 1.99509 -0.00014 0.00063 -0.00027 0.00037 1.99546 A39 1.84375 0.00008 -0.00056 0.00017 -0.00039 1.84336 A40 1.94251 0.00002 0.00024 0.00008 0.00033 1.94284 A41 1.93857 -0.00013 0.00259 -0.00054 0.00205 1.94062 A42 1.84777 0.00004 -0.00018 0.00001 -0.00017 1.84759 A43 1.88039 0.00001 0.00004 -0.00005 -0.00001 1.88039 A44 1.97306 0.00008 -0.00127 0.00023 -0.00104 1.97202 A45 1.90036 0.00003 -0.00077 0.00034 -0.00044 1.89992 A46 1.92131 -0.00002 -0.00031 -0.00002 -0.00033 1.92097 A47 1.94729 0.00002 -0.00033 0.00015 -0.00017 1.94711 A48 1.86937 0.00001 0.00034 -0.00026 0.00008 1.86945 A49 1.93547 -0.00000 0.00011 0.00008 0.00019 1.93566 A50 1.78384 -0.00003 0.00018 -0.00019 -0.00002 1.78382 A51 1.95910 -0.00001 0.00011 -0.00012 0.00000 1.95910 A52 1.96214 0.00001 -0.00042 0.00032 -0.00010 1.96204 A53 1.78965 0.00003 0.00080 0.00019 0.00097 1.79062 A54 1.96168 -0.00000 -0.00029 -0.00008 -0.00036 1.96132 A55 1.92155 -0.00003 0.00028 -0.00007 0.00021 1.92176 A56 1.94793 0.00001 -0.00038 -0.00000 -0.00038 1.94755 A57 1.92957 -0.00001 -0.00007 0.00004 -0.00002 1.92955 A58 1.91100 0.00001 -0.00028 -0.00006 -0.00034 1.91066 A59 2.07418 -0.00001 0.00007 -0.00004 0.00002 2.07421 A60 2.13283 -0.00004 0.00017 -0.00015 0.00002 2.13285 A61 2.07597 0.00005 -0.00023 0.00019 -0.00004 2.07594 A62 2.25211 -0.00008 0.00018 -0.00009 0.00010 2.25220 A63 1.83113 0.00002 -0.00006 0.00006 0.00000 1.83113 A64 2.19993 0.00007 -0.00012 0.00003 -0.00010 2.19984 A65 2.30654 0.00010 -0.00044 0.00026 -0.00019 2.30635 A66 1.94695 -0.00003 0.00016 -0.00008 0.00008 1.94703 A67 2.02968 -0.00008 0.00028 -0.00018 0.00010 2.02978 A68 1.99708 -0.00004 0.00014 -0.00006 0.00008 1.99716 A69 2.10154 0.00003 -0.00018 0.00006 -0.00012 2.10142 A70 2.18454 0.00001 0.00004 0.00000 0.00004 2.18459 A71 2.24874 -0.00002 0.00011 -0.00011 0.00000 2.24874 A72 2.01330 0.00001 -0.00003 0.00005 0.00001 2.01331 A73 2.02115 0.00000 -0.00008 0.00006 -0.00002 2.02113 D1 -2.66887 0.00015 0.00257 0.00184 0.00442 -2.66445 D2 -0.82957 0.00020 0.00174 0.00162 0.00335 -0.82622 D3 1.43851 0.00007 0.00225 0.00207 0.00433 1.44284 D4 -2.09993 0.00005 0.01505 0.01052 0.02556 -2.07437 D5 2.33670 0.00033 0.01529 0.01044 0.02573 2.36243 D6 0.01947 0.00021 0.01465 0.01011 0.02476 0.04423 D7 0.77019 -0.00028 -0.00308 -0.00456 -0.00764 0.76255 D8 2.58335 -0.00015 -0.00236 -0.00388 -0.00623 2.57711 D9 -1.41380 -0.00010 -0.00229 -0.00418 -0.00647 -1.42027 D10 -1.74260 -0.00004 -0.00126 0.00053 -0.00074 -1.74333 D11 2.68017 -0.00010 -0.00069 0.00016 -0.00053 2.67964 D12 0.45320 -0.00003 -0.00155 0.00056 -0.00099 0.45221 D13 -0.74555 -0.00017 -0.00349 -0.00375 -0.00724 -0.75279 D14 1.11816 -0.00012 -0.00353 -0.00369 -0.00722 1.11094 D15 -2.92583 -0.00012 -0.00339 -0.00387 -0.00727 -2.93310 D16 -1.18032 0.00003 0.00156 0.00208 0.00363 -1.17669 D17 -3.10586 -0.00003 0.00132 0.00120 0.00252 -3.10333 D18 0.98374 -0.00007 0.00194 0.00155 0.00349 0.98722 D19 1.32598 0.00009 -0.01080 -0.00131 -0.01211 1.31387 D20 -0.80111 -0.00008 -0.00875 -0.00267 -0.01141 -0.81252 D21 -2.86410 -0.00002 -0.00865 -0.00177 -0.01043 -2.87453 D22 -1.11317 -0.00002 -0.01070 -0.00418 -0.01488 -1.12805 D23 -3.05177 0.00000 -0.01094 -0.00389 -0.01482 -3.06659 D24 1.08462 -0.00002 -0.01071 -0.00415 -0.01487 1.06976 D25 -2.33080 0.00014 0.00381 0.00149 0.00530 -2.32550 D26 -0.15731 0.00000 0.00492 0.00139 0.00631 -0.15099 D27 1.94008 0.00004 0.00476 0.00129 0.00605 1.94614 D28 1.92148 0.00003 -0.00350 -0.00145 -0.00495 1.91653 D29 -0.22655 -0.00001 -0.00335 -0.00142 -0.00477 -0.23133 D30 -2.28182 -0.00001 -0.00291 -0.00138 -0.00429 -2.28611 D31 -0.20934 0.00004 0.00112 0.00173 0.00286 -0.20648 D32 2.95422 0.00002 0.00058 0.00166 0.00223 2.95645 D33 -2.94105 -0.00003 -0.00140 -0.00204 -0.00343 -2.94448 D34 0.22251 -0.00005 -0.00194 -0.00211 -0.00406 0.21845 D35 1.22097 -0.00004 0.00483 0.00147 0.00630 1.22727 D36 -0.87371 0.00001 0.00396 0.00137 0.00534 -0.86838 D37 -3.01534 0.00002 0.00366 0.00131 0.00497 -3.01036 D38 -1.79958 -0.00003 0.00284 0.00122 0.00405 -1.79552 D39 2.38893 0.00001 0.00197 0.00112 0.00309 2.39202 D40 0.24730 0.00002 0.00166 0.00107 0.00273 0.25003 D41 0.08832 0.00001 -0.00259 0.00028 -0.00231 0.08601 D42 -3.05839 -0.00002 -0.00206 -0.00014 -0.00220 -3.06059 D43 3.12737 0.00002 -0.00097 0.00049 -0.00048 3.12689 D44 -0.01935 -0.00001 -0.00043 0.00007 -0.00037 -0.01971 D45 3.06631 -0.00005 0.00178 -0.00020 0.00158 3.06789 D46 -0.08207 -0.00002 0.00187 0.00000 0.00188 -0.08020 D47 0.02222 -0.00003 0.00008 -0.00040 -0.00032 0.02190 D48 -3.12616 0.00000 0.00016 -0.00019 -0.00003 -3.12619 D49 -3.13413 -0.00003 0.00018 -0.00016 0.00002 -3.13411 D50 0.00086 -0.00006 -0.00061 -0.00047 -0.00109 -0.00022 D51 -0.01432 0.00005 0.00032 0.00053 0.00086 -0.01347 D52 3.13443 0.00002 0.00023 0.00031 0.00055 3.13498 D53 -3.11085 -0.00001 -0.00045 -0.00029 -0.00074 -3.11159 D54 0.00950 0.00001 0.00008 -0.00022 -0.00014 0.00936 D55 -0.00288 -0.00002 -0.00013 -0.00013 -0.00025 -0.00314 D56 3.14048 0.00002 0.00062 -0.00001 0.00061 3.14109 D57 3.13989 -0.00004 0.00011 -0.00041 -0.00030 3.13959 D58 0.00442 0.00000 -0.00053 0.00010 -0.00043 0.00399 D59 -0.00407 0.00002 0.00033 0.00019 0.00052 -0.00355 D60 3.13574 -0.00002 -0.00043 0.00007 -0.00035 3.13539 D61 1.08563 -0.00003 0.00077 -0.00099 -0.00022 1.08542 D62 -3.12338 -0.00001 0.00149 -0.00120 0.00029 -3.12309 D63 -0.98225 0.00003 -0.00034 -0.00082 -0.00116 -0.98341 D64 -3.07681 -0.00004 -0.00029 -0.00060 -0.00088 -3.07769 D65 -1.00263 -0.00003 0.00043 -0.00081 -0.00037 -1.00300 D66 1.13850 0.00001 -0.00140 -0.00043 -0.00182 1.13667 D67 -0.94005 -0.00000 -0.00091 -0.00086 -0.00178 -0.94183 D68 1.13412 0.00001 -0.00019 -0.00107 -0.00127 1.13286 D69 -3.00793 0.00005 -0.00203 -0.00069 -0.00272 -3.01065 D70 0.47607 0.00000 -0.00440 -0.00077 -0.00517 0.47090 D71 2.57010 0.00003 -0.00452 -0.00070 -0.00522 2.56489 D72 -1.57769 0.00001 -0.00487 -0.00088 -0.00575 -1.58344 D73 2.60317 -0.00004 -0.00339 -0.00045 -0.00384 2.59933 D74 -1.58599 -0.00001 -0.00350 -0.00038 -0.00388 -1.58987 D75 0.54941 -0.00003 -0.00386 -0.00056 -0.00442 0.54499 D76 -1.59301 -0.00002 -0.00349 -0.00036 -0.00385 -1.59686 D77 0.50102 0.00001 -0.00360 -0.00029 -0.00389 0.49713 D78 2.63642 -0.00001 -0.00396 -0.00047 -0.00443 2.63199 D79 -1.47843 -0.00000 0.00002 0.00116 0.00119 -1.47724 D80 0.51390 -0.00000 0.00037 0.00082 0.00119 0.51509 D81 2.62004 -0.00001 0.00004 0.00103 0.00107 2.62111 D82 2.67871 0.00008 -0.00231 0.00169 -0.00062 2.67809 D83 -1.61215 0.00008 -0.00196 0.00135 -0.00061 -1.61276 D84 0.49400 0.00008 -0.00230 0.00155 -0.00074 0.49325 D85 0.54929 0.00001 -0.00019 0.00111 0.00092 0.55020 D86 2.54161 0.00002 0.00016 0.00077 0.00092 2.54254 D87 -1.63543 0.00001 -0.00017 0.00097 0.00080 -1.63463 D88 1.46188 0.00001 0.00215 -0.00006 0.00209 1.46397 D89 -0.64168 -0.00000 0.00221 -0.00008 0.00213 -0.63955 D90 -2.77326 -0.00001 0.00288 -0.00003 0.00285 -2.77041 D91 -0.58709 0.00000 0.00230 -0.00004 0.00226 -0.58483 D92 -2.69065 -0.00001 0.00235 -0.00006 0.00230 -2.68835 D93 1.46096 -0.00002 0.00303 -0.00001 0.00302 1.46398 D94 -2.69112 0.00002 0.00226 0.00006 0.00232 -2.68880 D95 1.48851 0.00001 0.00232 0.00004 0.00236 1.49086 D96 -0.64307 -0.00000 0.00299 0.00009 0.00307 -0.64000 D97 -0.03777 -0.00000 -0.00053 0.00021 -0.00032 -0.03809 D98 3.11067 0.00003 0.00029 0.00053 0.00082 3.11149 D99 3.12581 -0.00003 -0.00108 0.00013 -0.00095 3.12487 D100 -0.00893 0.00001 -0.00026 0.00045 0.00019 -0.00873 D101 0.01212 0.00005 0.00067 0.00025 0.00092 0.01303 D102 -3.13494 0.00002 0.00001 -0.00000 0.00000 -3.13493 D103 -3.13440 0.00001 0.00118 -0.00016 0.00102 -3.13337 D104 0.00174 -0.00001 0.00052 -0.00041 0.00011 0.00185 Item Value Threshold Converged? Maximum Force 0.000573 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.072725 0.010000 NO RMS Displacement 0.017944 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.913649 0.000000 3 O 1.674176 1.620807 0.000000 4 O 1.589974 4.029628 2.510562 0.000000 5 O 1.591386 3.168659 2.553722 2.477236 0.000000 6 O 3.757730 1.593237 2.581174 4.995212 4.352607 7 O 4.085227 1.605666 2.510404 4.774314 4.321932 8 O 5.429718 7.198574 5.790057 4.882659 6.939031 9 O 3.930662 5.389824 3.873095 2.935582 5.250979 10 O 1.476878 3.615305 2.615183 2.611946 2.655578 11 O 3.192491 1.482286 2.581536 4.461746 2.727255 12 N 8.906869 9.976804 8.805172 7.451892 9.249937 13 N 5.950781 7.312513 5.864764 4.620144 6.999526 14 N 7.597440 8.477795 7.241143 6.271883 8.409463 15 N 7.435683 9.057996 7.729429 5.891823 7.711001 16 N 5.685548 7.661870 6.144721 4.102605 6.327239 17 C 2.642998 5.222216 3.632518 1.450789 3.722407 18 C 5.288844 6.789304 5.291016 4.146320 6.563722 19 C 3.304685 5.350251 3.774329 2.469079 4.718780 20 C 4.695977 6.830602 5.284339 3.848423 6.077086 21 C 5.602617 7.593632 6.015927 4.438383 6.871544 22 C 7.744967 9.053766 7.772321 6.241975 8.169215 23 C 6.070103 7.644433 6.183706 4.567620 6.860497 24 C 7.111924 8.348884 7.019581 5.651054 7.780711 25 C 6.928560 7.852480 6.559423 5.689852 7.939440 26 C 6.462354 8.390122 6.959237 4.884859 6.823272 27 H 2.152814 2.648049 2.588000 3.303030 0.991408 28 H 4.188815 2.171080 2.756128 4.648059 4.216473 29 H 3.951822 2.173169 2.682336 4.999945 4.835045 30 H 5.148778 6.883235 5.568113 4.876671 6.675765 31 H 9.358841 10.451444 9.323984 7.911108 9.547862 32 H 9.228988 10.053009 8.951919 7.836913 9.640463 33 H 2.804441 5.620674 4.128480 2.084706 3.780489 34 H 3.491848 5.985994 4.401407 2.020610 4.301910 35 H 5.938671 7.113115 5.725511 4.978786 7.303090 36 H 2.954945 4.738542 3.282842 2.686775 4.514366 37 H 4.872708 7.307606 5.764561 4.063257 6.129058 38 H 6.616935 8.531660 6.984096 5.513532 7.928328 39 H 5.715956 7.918122 6.305484 4.375009 6.800947 40 H 7.289682 7.958853 6.754948 6.209384 8.413783 41 H 6.519745 8.660931 7.239943 4.985352 6.718226 6 7 8 9 10 6 O 0.000000 7 O 2.483973 0.000000 8 O 7.115811 7.794904 0.000000 9 O 5.855649 5.596393 3.060396 0.000000 10 O 3.881824 4.984616 4.944265 4.348731 0.000000 11 O 2.579477 2.648612 8.188916 6.434986 3.901135 12 N 11.092158 9.455666 8.928642 6.573060 9.992830 13 N 7.952278 7.175745 4.403069 2.359292 6.569080 14 N 9.253957 7.950168 6.587984 4.368512 8.456546 15 N 10.223900 8.900184 7.748917 5.566716 8.443843 16 N 8.616702 7.783925 5.388874 3.471102 6.445200 17 C 5.924941 5.973090 3.763301 2.442572 2.995687 18 C 7.210154 6.881849 2.977116 1.424376 5.625120 19 C 5.728769 5.953907 2.456354 1.432925 3.356391 20 C 7.056631 7.447981 1.424055 2.377349 4.456859 21 C 7.972544 7.948963 2.373111 2.377099 5.677425 22 C 10.138573 8.699606 7.694374 5.386142 8.764884 23 C 8.509446 7.537754 5.312229 3.149306 6.854108 24 C 9.276908 7.995398 6.537224 4.249148 8.025376 25 C 8.460285 7.440963 5.397294 3.355818 7.626565 26 C 9.497045 8.447274 6.704380 4.721371 7.354427 27 H 3.843952 3.875807 7.576447 5.881238 3.052005 28 H 3.369118 0.972659 8.080052 5.612274 5.308731 29 H 0.972129 2.714577 6.506640 5.356943 3.994011 30 H 6.662228 7.631474 0.970454 3.514837 4.430888 31 H 11.654506 9.942158 9.728334 7.338743 10.499664 32 H 11.106365 9.394247 9.118782 6.716757 10.319337 33 H 6.215951 6.595620 3.908434 3.380391 2.725168 34 H 6.829834 6.572830 4.226733 2.673012 4.031766 35 H 7.341040 7.098309 2.975691 2.057361 6.167389 36 H 4.880468 5.476971 2.542919 2.052356 2.706840 37 H 7.570128 8.088106 2.086555 3.302481 4.487324 38 H 8.795365 8.853061 2.483711 3.282162 6.576238 39 H 8.475433 8.294133 3.302794 2.887909 5.923920 40 H 8.387257 7.475873 5.351211 3.605976 7.883087 41 H 9.813805 8.869273 7.095870 5.323994 7.369715 11 12 13 14 15 11 O 0.000000 12 N 10.639137 0.000000 13 N 8.319221 4.629486 0.000000 14 N 9.478330 3.064830 2.264791 0.000000 15 N 9.554395 2.325764 4.045533 3.715339 0.000000 16 N 8.284720 4.173703 2.463970 3.592751 2.415801 17 C 5.761347 7.381180 4.058483 6.031127 5.688689 18 C 7.849175 6.057511 1.454131 3.646099 5.213044 19 C 6.215571 7.566950 3.476924 5.629375 6.198285 20 C 7.687252 7.937452 3.666766 5.930867 6.538257 21 C 8.511392 6.727507 2.514015 4.704224 5.507210 22 C 9.719120 1.355795 3.528311 2.555015 1.345640 23 C 8.460930 3.652326 1.386749 2.301294 2.682311 24 C 9.182553 2.421956 2.208370 1.384747 2.374274 25 C 8.952908 4.276937 1.385353 1.308110 4.430883 26 C 8.864355 3.541531 3.567977 4.026556 1.340261 27 H 1.851201 9.907492 7.694269 9.016951 8.498536 28 H 2.893242 8.805993 6.962200 7.556960 8.294120 29 H 3.415783 10.818234 7.444861 8.767341 10.041100 30 H 7.821059 9.694701 5.190724 7.386927 8.434851 31 H 10.999515 1.009571 5.509055 4.058290 2.502835 32 H 10.808575 1.009188 4.725766 2.782677 3.229787 33 H 5.987338 8.299462 5.013604 7.047682 6.459976 34 H 6.481708 6.508495 3.606253 5.454556 4.686127 35 H 8.302062 6.597389 2.043091 3.847712 6.059379 36 H 5.665230 8.484953 4.343206 6.420037 7.196016 37 H 7.995926 8.430141 4.472398 6.713067 6.799224 38 H 9.504013 7.168373 3.056306 5.036678 6.120074 39 H 8.700579 6.188259 2.606388 4.636848 4.720010 40 H 9.175803 5.189358 2.147248 2.125091 5.509964 41 H 8.974851 4.380960 4.489938 5.113743 2.056408 16 17 18 19 20 16 N 0.000000 17 C 3.519459 0.000000 18 C 3.151888 3.360583 0.000000 19 C 3.890615 1.526849 2.352942 0.000000 20 C 4.132803 2.561742 2.389943 1.545389 0.000000 21 C 3.223082 3.231886 1.537403 2.389662 1.525033 22 C 2.818912 6.071628 4.895933 6.288748 6.641797 23 C 1.342599 4.089115 2.565270 4.019696 4.288227 24 C 2.442819 5.379035 3.637946 5.299163 5.619921 25 C 3.524998 5.321442 2.520686 4.655672 4.889461 26 C 1.338022 4.513453 4.453547 5.124417 5.414390 27 H 7.188140 4.588762 7.247939 5.427094 6.830993 28 H 7.396360 5.925694 6.852214 6.062774 7.584002 29 H 8.355067 5.765964 6.642917 5.327770 6.581432 30 H 6.044977 3.859298 3.749062 2.654322 1.957426 31 H 4.712696 7.911733 6.906190 8.252997 8.663235 32 H 4.768999 7.813291 6.175436 7.843047 8.243307 33 H 4.295134 1.094577 4.204167 2.159119 2.786553 34 H 2.535110 1.091619 3.241059 2.170398 2.860181 35 H 4.162019 4.263840 1.096148 3.019695 2.912525 36 H 4.943824 2.148248 3.139584 1.096234 2.179984 37 H 4.403512 2.652274 3.349994 2.209814 1.099344 38 H 4.000627 4.280541 2.198882 3.339174 2.178157 39 H 2.438017 3.144716 2.170348 2.827288 2.165080 40 H 4.513332 5.847947 2.783784 4.942486 5.125727 41 H 2.059429 4.604618 5.180966 5.467643 5.728260 21 22 23 24 25 21 C 0.000000 22 C 5.476835 0.000000 23 C 3.153713 2.385923 0.000000 24 C 4.413289 1.410476 1.398388 0.000000 25 C 3.727331 3.511797 2.206344 2.116745 0.000000 26 C 4.519706 2.304618 2.218110 2.662000 4.354701 27 H 7.661438 8.885731 7.626081 8.477219 8.541806 28 H 7.950212 8.112374 7.171127 7.528413 7.194384 29 H 7.457736 9.862972 8.135658 8.898990 7.894796 30 H 3.222907 8.440637 6.057584 7.310358 6.195425 31 H 7.502295 2.034318 4.417882 3.312049 5.250992 32 H 7.012805 2.045680 3.998786 2.625405 4.082201 33 H 3.750720 6.970920 5.017584 6.345827 6.320093 34 H 3.036281 5.177979 3.325929 4.621146 4.912391 35 H 2.188689 5.559883 3.377774 4.201384 2.562706 36 H 3.294276 7.242111 5.003968 6.215818 5.381937 37 H 2.193842 7.098015 4.847392 6.228298 5.771699 38 H 1.092247 5.996744 3.800038 4.904213 4.033806 39 H 1.091987 4.892104 2.727722 4.044111 3.914661 40 H 4.074281 4.545978 3.234438 3.174086 1.083010 41 H 5.017074 3.266225 3.206988 3.749629 5.390859 26 27 28 29 30 26 C 0.000000 27 H 7.681603 0.000000 28 H 7.932251 3.843027 0.000000 29 H 9.322266 4.485664 3.619108 0.000000 30 H 7.340667 7.252389 8.004238 6.084058 0.000000 31 H 3.834356 10.202299 9.229612 11.448626 10.468395 32 H 4.343228 10.238006 8.762432 10.782100 9.897100 33 H 5.206430 4.664055 6.617657 6.128766 3.818302 34 H 3.462999 5.221899 6.384757 6.673674 4.523491 35 H 5.425660 7.904139 7.161362 6.657674 3.766756 36 H 6.151286 5.081396 5.749891 4.444468 2.374760 37 H 5.569886 6.943291 8.208261 7.191821 2.342001 38 H 5.226011 8.705168 8.893854 8.211513 3.428625 39 H 3.645080 7.666229 8.185782 8.056633 4.061137 40 H 5.418313 8.945236 7.336032 7.726928 6.130646 41 H 1.087975 7.619189 8.347632 9.721149 7.655594 31 32 33 34 35 31 H 0.000000 32 H 1.738644 0.000000 33 H 8.784889 8.789276 0.000000 34 H 6.997012 7.024734 1.796159 0.000000 35 H 7.512824 6.566853 5.057822 4.284580 0.000000 36 H 9.178547 8.700733 2.511881 3.060731 3.535885 37 H 9.079072 8.842520 2.469179 2.897088 3.961806 38 H 7.983328 7.401723 4.695886 4.093712 2.404188 39 H 6.875642 6.612356 3.630504 2.609539 3.043763 40 H 6.180286 4.852416 6.825832 5.604544 2.376444 41 H 4.482758 5.260519 5.109081 3.527334 6.212640 36 37 38 39 40 36 H 0.000000 37 H 2.773829 0.000000 38 H 4.104905 2.720969 0.000000 39 H 3.869529 2.414400 1.783436 0.000000 40 H 5.507590 6.106939 4.223943 4.507604 0.000000 41 H 6.476161 5.682477 5.746901 4.042311 6.438610 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.686252 0.149720 1.159893 2 15 0 4.253483 -1.337799 -0.794697 3 8 0 2.901917 -0.569483 -0.336470 4 8 0 1.106256 0.048076 1.305829 5 8 0 3.192164 -0.972457 2.168497 6 8 0 5.080110 -0.318861 -1.698499 7 8 0 3.699098 -2.374829 -1.888037 8 8 0 -0.341793 4.203199 -0.810409 9 8 0 -0.527740 1.149045 -0.870307 10 8 0 3.272757 1.504092 1.213351 11 8 0 5.016823 -1.878320 0.355226 12 7 0 -5.554664 -3.005678 -0.049689 13 7 0 -2.800878 0.562765 -1.105629 14 7 0 -4.140966 -1.057605 -1.946963 15 7 0 -4.447795 -1.885652 1.661907 16 7 0 -2.996118 0.008649 1.287274 17 6 0 0.295935 1.245340 1.427180 18 6 0 -1.834033 1.648341 -1.140765 19 6 0 0.143712 1.970972 0.092431 20 6 0 -0.694447 3.264777 0.200991 21 6 0 -2.099670 2.766452 -0.119553 22 6 0 -4.701105 -2.030359 0.348270 23 6 0 -3.260252 -0.164176 -0.017693 24 6 0 -4.090090 -1.147113 -0.566048 25 6 0 -3.359709 -0.044174 -2.218525 26 6 0 -3.629529 -0.895202 2.043677 27 1 0 4.033938 -1.383436 1.843840 28 1 0 3.131828 -3.059944 -1.494480 29 1 0 4.531322 0.170131 -2.334702 30 1 0 0.576318 4.479353 -0.660098 31 1 0 -5.827140 -3.701099 0.629561 32 1 0 -5.616664 -3.231795 -1.031263 33 1 0 0.751800 1.914876 2.163392 34 1 0 -0.669687 0.883890 1.785731 35 1 0 -1.858471 2.032150 -2.167232 36 1 0 1.140527 2.200599 -0.301725 37 1 0 -0.628856 3.720687 1.199190 38 1 0 -2.725001 3.563134 -0.528532 39 1 0 -2.573351 2.354188 0.773811 40 1 0 -3.143976 0.328385 -3.212290 41 1 0 -3.457266 -0.820144 3.115303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647749 0.0954859 0.0857136 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2919.5262159304 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74587166 A.U. after 16 cycles Convg = 0.6258D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001130478 RMS 0.000141423 Step number 44 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 6.36D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00251 0.00309 0.00347 0.00408 0.00487 Eigenvalues --- 0.00499 0.00751 0.01141 0.01475 0.01988 Eigenvalues --- 0.02104 0.02196 0.02230 0.02338 0.02371 Eigenvalues --- 0.02415 0.02887 0.03060 0.03142 0.03313 Eigenvalues --- 0.03551 0.04270 0.04408 0.04858 0.05017 Eigenvalues --- 0.05149 0.05313 0.05360 0.05440 0.05498 Eigenvalues --- 0.05694 0.05985 0.06076 0.06342 0.06684 Eigenvalues --- 0.06961 0.07579 0.08093 0.09348 0.11806 Eigenvalues --- 0.11937 0.14250 0.14497 0.14796 0.15109 Eigenvalues --- 0.15511 0.15900 0.15921 0.15965 0.16001 Eigenvalues --- 0.16010 0.16050 0.16277 0.16479 0.16731 Eigenvalues --- 0.17388 0.17656 0.18497 0.19900 0.20347 Eigenvalues --- 0.21199 0.22348 0.23392 0.23591 0.23757 Eigenvalues --- 0.23941 0.24884 0.24935 0.25017 0.25023 Eigenvalues --- 0.25282 0.26076 0.27167 0.27758 0.28266 Eigenvalues --- 0.30646 0.33538 0.33920 0.34217 0.34248 Eigenvalues --- 0.34279 0.34470 0.34563 0.35987 0.38199 Eigenvalues --- 0.39396 0.39770 0.41482 0.42817 0.43422 Eigenvalues --- 0.44039 0.44466 0.48028 0.50305 0.50809 Eigenvalues --- 0.51092 0.51314 0.52215 0.53354 0.53668 Eigenvalues --- 0.55863 0.56576 0.59637 0.61101 0.61890 Eigenvalues --- 0.64103 0.70878 0.76454 0.77260 0.78630 Eigenvalues --- 0.88995 0.92742 0.94728 0.98288 1.00075 Eigenvalues --- 1.01071 1.283471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.063 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.03866 -1.05392 -0.39925 0.22517 0.15861 DIIS coeff's: 0.08006 -0.00501 -0.05151 -0.07191 0.08331 DIIS coeff's: -0.00421 Cosine: 0.934 > 0.500 Length: 1.575 GDIIS step was calculated using 11 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01265183 RMS(Int)= 0.00004032 Iteration 2 RMS(Cart)= 0.00012269 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16373 -0.00034 0.00157 0.00044 0.00201 3.16574 R2 3.00461 0.00053 -0.00049 0.00029 -0.00019 3.00442 R3 3.00728 -0.00023 -0.00045 -0.00039 -0.00084 3.00644 R4 2.79090 -0.00007 -0.00002 -0.00006 -0.00008 2.79081 R5 3.06288 -0.00031 -0.00123 -0.00044 -0.00168 3.06121 R6 3.01078 0.00036 0.00002 0.00003 0.00005 3.01083 R7 3.03427 -0.00017 0.00046 -0.00003 0.00043 3.03470 R8 2.80112 0.00011 0.00019 0.00013 0.00032 2.80143 R9 2.74159 0.00029 -0.00062 0.00029 -0.00033 2.74127 R10 1.87349 -0.00027 0.00041 0.00008 0.00049 1.87398 R11 1.83706 0.00000 0.00007 -0.00005 0.00002 1.83708 R12 1.83806 -0.00006 -0.00001 -0.00005 -0.00006 1.83800 R13 2.69107 0.00007 0.00027 -0.00006 0.00021 2.69128 R14 1.83389 0.00000 -0.00004 0.00002 -0.00002 1.83387 R15 2.69168 -0.00007 0.00052 -0.00022 0.00030 2.69198 R16 2.70784 0.00024 -0.00045 0.00052 0.00006 2.70790 R17 2.56208 0.00001 0.00012 -0.00010 0.00002 2.56210 R18 1.90781 -0.00010 0.00005 -0.00011 -0.00005 1.90776 R19 1.90709 -0.00010 0.00008 -0.00012 -0.00004 1.90705 R20 2.74791 -0.00009 -0.00017 0.00025 0.00008 2.74799 R21 2.62058 -0.00017 -0.00010 0.00001 -0.00009 2.62048 R22 2.61794 0.00002 0.00008 -0.00001 0.00007 2.61800 R23 2.61679 0.00003 0.00004 -0.00007 -0.00003 2.61676 R24 2.47197 0.00002 0.00002 -0.00003 -0.00001 2.47196 R25 2.54289 -0.00006 -0.00007 0.00002 -0.00005 2.54284 R26 2.53273 0.00004 -0.00001 -0.00000 -0.00001 2.53271 R27 2.53715 -0.00005 -0.00014 0.00009 -0.00004 2.53710 R28 2.52849 -0.00005 0.00003 -0.00004 -0.00002 2.52848 R29 2.88533 -0.00013 -0.00006 0.00037 0.00031 2.88564 R30 2.06845 -0.00009 0.00015 -0.00010 0.00005 2.06850 R31 2.06286 0.00006 0.00013 0.00006 0.00019 2.06305 R32 2.90527 0.00000 0.00006 -0.00000 0.00006 2.90533 R33 2.07142 0.00001 -0.00013 0.00005 -0.00008 2.07134 R34 2.92036 -0.00009 -0.00005 -0.00018 -0.00023 2.92013 R35 2.07158 0.00007 -0.00014 0.00002 -0.00012 2.07147 R36 2.88190 0.00003 0.00007 -0.00003 0.00004 2.88193 R37 2.07746 -0.00002 -0.00016 -0.00001 -0.00017 2.07729 R38 2.06405 -0.00002 -0.00004 0.00002 -0.00003 2.06402 R39 2.06356 0.00007 0.00009 -0.00015 -0.00007 2.06349 R40 2.66541 -0.00001 -0.00011 0.00013 0.00002 2.66543 R41 2.64257 0.00003 0.00004 0.00008 0.00011 2.64269 R42 2.04659 0.00000 0.00003 -0.00003 0.00001 2.04660 R43 2.05597 -0.00002 0.00000 -0.00001 -0.00001 2.05596 A1 1.75441 0.00017 0.00076 0.00041 0.00118 1.75559 A2 1.79527 -0.00049 -0.00039 0.00011 -0.00028 1.79499 A3 1.95535 0.00016 -0.00035 -0.00037 -0.00071 1.95464 A4 1.78509 0.00020 -0.00007 -0.00014 -0.00022 1.78487 A5 2.03749 -0.00004 -0.00034 -0.00035 -0.00069 2.03680 A6 2.09148 -0.00002 0.00046 0.00040 0.00086 2.09234 A7 1.86488 -0.00000 0.00078 -0.00026 0.00052 1.86540 A8 1.78314 0.00009 -0.00003 0.00051 0.00048 1.78362 A9 1.96380 -0.00015 -0.00017 0.00048 0.00031 1.96411 A10 1.77820 0.00005 -0.00024 0.00002 -0.00021 1.77798 A11 1.98898 0.00011 -0.00017 -0.00032 -0.00049 1.98849 A12 2.06070 -0.00008 -0.00007 -0.00040 -0.00048 2.06022 A13 2.16971 -0.00113 0.00190 0.00078 0.00269 2.17240 A14 2.10593 -0.00048 0.00013 -0.00092 -0.00079 2.10514 A15 1.93338 -0.00002 0.00090 0.00044 0.00135 1.93473 A16 1.98237 0.00008 0.00034 -0.00003 0.00032 1.98269 A17 1.96143 -0.00004 -0.00018 -0.00025 -0.00043 1.96100 A18 1.88788 0.00004 -0.00008 0.00003 -0.00005 1.88783 A19 1.93504 -0.00015 0.00001 -0.00009 -0.00007 1.93497 A20 2.05777 -0.00004 0.00022 0.00026 0.00045 2.05822 A21 2.07756 -0.00003 0.00011 0.00029 0.00037 2.07793 A22 2.07542 0.00008 0.00039 0.00043 0.00079 2.07621 A23 2.25306 -0.00036 0.00035 0.00006 0.00043 2.25349 A24 2.18446 0.00029 -0.00026 -0.00001 -0.00026 2.18421 A25 1.84102 0.00007 0.00003 -0.00009 -0.00005 1.84097 A26 1.80818 0.00002 -0.00001 0.00002 0.00001 1.80819 A27 2.06289 0.00000 -0.00011 0.00006 -0.00005 2.06284 A28 1.94914 -0.00003 0.00002 0.00009 0.00011 1.94925 A29 1.95494 -0.00032 -0.00004 0.00079 0.00075 1.95569 A30 1.90544 -0.00000 -0.00066 -0.00015 -0.00080 1.90464 A31 1.82171 0.00015 0.00011 -0.00016 -0.00004 1.82167 A32 1.91643 0.00031 0.00133 -0.00025 0.00108 1.91751 A33 1.93511 -0.00006 0.00012 -0.00011 0.00001 1.93512 A34 1.92839 -0.00009 -0.00099 -0.00012 -0.00111 1.92728 A35 1.92143 -0.00003 0.00060 -0.00030 0.00030 1.92173 A36 1.86217 0.00010 -0.00015 0.00032 0.00018 1.86235 A37 1.89757 0.00002 -0.00063 0.00024 -0.00040 1.89717 A38 1.99546 -0.00020 -0.00005 0.00003 -0.00002 1.99544 A39 1.84336 0.00011 0.00004 -0.00011 -0.00007 1.84329 A40 1.94284 0.00000 0.00017 -0.00018 -0.00001 1.94282 A41 1.94062 -0.00024 0.00024 -0.00015 0.00008 1.94071 A42 1.84759 0.00008 -0.00019 -0.00002 -0.00021 1.84738 A43 1.88039 0.00001 -0.00021 0.00012 -0.00010 1.88029 A44 1.97202 0.00013 -0.00047 0.00058 0.00011 1.97213 A45 1.89992 0.00008 0.00020 0.00016 0.00037 1.90029 A46 1.92097 -0.00006 0.00043 -0.00072 -0.00029 1.92069 A47 1.94711 0.00002 -0.00027 0.00006 -0.00021 1.94691 A48 1.86945 0.00005 -0.00028 0.00043 0.00015 1.86960 A49 1.93566 -0.00001 0.00019 -0.00021 -0.00002 1.93564 A50 1.78382 -0.00004 -0.00031 0.00029 -0.00001 1.78381 A51 1.95910 -0.00001 0.00016 -0.00041 -0.00026 1.95884 A52 1.96204 -0.00000 0.00046 -0.00009 0.00038 1.96242 A53 1.79062 0.00000 0.00010 0.00012 0.00024 1.79086 A54 1.96132 0.00001 -0.00004 0.00002 -0.00003 1.96130 A55 1.92176 -0.00003 0.00003 -0.00011 -0.00008 1.92168 A56 1.94755 0.00001 0.00008 -0.00012 -0.00004 1.94751 A57 1.92955 -0.00000 0.00009 -0.00001 0.00008 1.92963 A58 1.91066 0.00001 -0.00023 0.00008 -0.00014 1.91052 A59 2.07421 -0.00001 -0.00002 -0.00001 -0.00002 2.07418 A60 2.13285 -0.00004 -0.00017 0.00005 -0.00012 2.13273 A61 2.07594 0.00005 0.00019 -0.00004 0.00015 2.07609 A62 2.25220 -0.00011 -0.00006 0.00003 -0.00003 2.25217 A63 1.83113 0.00002 0.00000 0.00006 0.00006 1.83120 A64 2.19984 0.00009 0.00005 -0.00009 -0.00003 2.19980 A65 2.30635 0.00014 0.00013 0.00005 0.00018 2.30653 A66 1.94703 -0.00004 0.00000 -0.00006 -0.00005 1.94697 A67 2.02978 -0.00010 -0.00014 0.00001 -0.00012 2.02966 A68 1.99716 -0.00006 -0.00003 0.00007 0.00004 1.99720 A69 2.10142 0.00005 0.00002 -0.00000 0.00002 2.10143 A70 2.18459 0.00002 0.00001 -0.00006 -0.00005 2.18453 A71 2.24874 -0.00001 -0.00001 -0.00004 -0.00005 2.24869 A72 2.01331 0.00001 0.00003 0.00002 0.00005 2.01336 A73 2.02113 -0.00000 -0.00002 0.00002 0.00000 2.02113 D1 -2.66445 0.00023 0.00611 0.00559 0.01170 -2.65275 D2 -0.82622 0.00036 0.00613 0.00559 0.01173 -0.81448 D3 1.44284 0.00009 0.00622 0.00594 0.01216 1.45500 D4 -2.07437 -0.00010 0.01413 0.00486 0.01900 -2.05536 D5 2.36243 0.00032 0.01437 0.00466 0.01903 2.38145 D6 0.04423 0.00020 0.01410 0.00450 0.01859 0.06282 D7 0.76255 -0.00025 -0.01178 -0.00453 -0.01630 0.74625 D8 2.57711 -0.00015 -0.01109 -0.00410 -0.01520 2.56192 D9 -1.42027 -0.00004 -0.01129 -0.00441 -0.01570 -1.43596 D10 -1.74333 -0.00002 -0.00053 -0.00256 -0.00309 -1.74642 D11 2.67964 -0.00010 -0.00050 -0.00270 -0.00320 2.67644 D12 0.45221 0.00002 -0.00029 -0.00284 -0.00313 0.44909 D13 -0.75279 -0.00022 -0.00756 -0.00468 -0.01224 -0.76503 D14 1.11094 -0.00010 -0.00744 -0.00419 -0.01164 1.09930 D15 -2.93310 -0.00010 -0.00782 -0.00488 -0.01270 -2.94579 D16 -1.17669 0.00006 -0.00259 -0.00342 -0.00601 -1.18270 D17 -3.10333 0.00002 -0.00334 -0.00330 -0.00664 -3.10998 D18 0.98722 -0.00011 -0.00288 -0.00265 -0.00552 0.98170 D19 1.31387 0.00012 -0.01224 -0.00113 -0.01337 1.30050 D20 -0.81252 -0.00006 -0.01343 -0.00124 -0.01467 -0.82720 D21 -2.87453 -0.00003 -0.01203 -0.00095 -0.01298 -2.88751 D22 -1.12805 0.00004 -0.01127 0.00092 -0.01035 -1.13840 D23 -3.06659 0.00005 -0.01062 0.00031 -0.01031 -3.07690 D24 1.06976 0.00003 -0.01112 0.00026 -0.01086 1.05889 D25 -2.32550 0.00017 0.00247 0.00082 0.00328 -2.32222 D26 -0.15099 -0.00003 0.00268 0.00088 0.00356 -0.14743 D27 1.94614 0.00003 0.00245 0.00098 0.00343 1.94956 D28 1.91653 0.00008 -0.00355 0.00031 -0.00323 1.91330 D29 -0.23133 0.00001 -0.00299 -0.00029 -0.00328 -0.23461 D30 -2.28611 0.00003 -0.00329 0.00050 -0.00280 -2.28891 D31 -0.20648 0.00003 0.00058 0.00162 0.00220 -0.20428 D32 2.95645 0.00002 0.00039 0.00130 0.00170 2.95815 D33 -2.94448 -0.00001 -0.00117 -0.00110 -0.00227 -2.94675 D34 0.21845 -0.00002 -0.00136 -0.00141 -0.00278 0.21568 D35 1.22727 -0.00006 0.00348 -0.00074 0.00274 1.23001 D36 -0.86838 -0.00003 0.00326 -0.00096 0.00230 -0.86607 D37 -3.01036 0.00001 0.00306 -0.00067 0.00238 -3.00798 D38 -1.79552 -0.00005 0.00140 -0.00021 0.00119 -1.79433 D39 2.39202 -0.00002 0.00118 -0.00043 0.00075 2.39277 D40 0.25003 0.00002 0.00098 -0.00014 0.00083 0.25086 D41 0.08601 0.00001 -0.00143 -0.00019 -0.00162 0.08439 D42 -3.06059 -0.00000 -0.00182 0.00071 -0.00112 -3.06171 D43 3.12689 0.00002 0.00031 -0.00064 -0.00033 3.12656 D44 -0.01971 0.00000 -0.00008 0.00026 0.00018 -0.01954 D45 3.06789 -0.00006 0.00118 -0.00016 0.00102 3.06891 D46 -0.08020 -0.00004 0.00150 -0.00024 0.00126 -0.07894 D47 0.02190 -0.00001 -0.00052 0.00026 -0.00025 0.02165 D48 -3.12619 0.00000 -0.00020 0.00018 -0.00002 -3.12621 D49 -3.13411 -0.00001 -0.00006 0.00032 0.00026 -3.13385 D50 -0.00022 -0.00001 -0.00091 0.00082 -0.00008 -0.00031 D51 -0.01347 0.00002 0.00087 -0.00066 0.00021 -0.01326 D52 3.13498 -0.00000 0.00053 -0.00057 -0.00004 3.13494 D53 -3.11159 -0.00001 -0.00033 -0.00040 -0.00073 -3.11232 D54 0.00936 0.00000 -0.00015 -0.00009 -0.00024 0.00912 D55 -0.00314 0.00000 -0.00019 0.00044 0.00024 -0.00289 D56 3.14109 -0.00000 -0.00005 0.00005 -0.00000 3.14109 D57 3.13959 -0.00001 -0.00032 0.00077 0.00045 3.14004 D58 0.00399 0.00001 0.00015 -0.00030 -0.00016 0.00383 D59 -0.00355 -0.00000 0.00020 -0.00024 -0.00004 -0.00359 D60 3.13539 0.00000 0.00006 0.00015 0.00021 3.13560 D61 1.08542 -0.00005 -0.00080 0.00338 0.00258 1.08800 D62 -3.12309 -0.00003 -0.00120 0.00363 0.00244 -3.12064 D63 -0.98341 0.00004 -0.00080 0.00322 0.00242 -0.98100 D64 -3.07769 -0.00005 -0.00072 0.00354 0.00282 -3.07487 D65 -1.00300 -0.00003 -0.00112 0.00380 0.00268 -1.00032 D66 1.13667 0.00003 -0.00073 0.00339 0.00265 1.13932 D67 -0.94183 -0.00000 -0.00100 0.00315 0.00216 -0.93967 D68 1.13286 0.00003 -0.00140 0.00341 0.00202 1.13487 D69 -3.01065 0.00009 -0.00101 0.00300 0.00199 -3.00866 D70 0.47090 0.00004 -0.00125 -0.00111 -0.00236 0.46854 D71 2.56489 0.00006 -0.00112 -0.00116 -0.00228 2.56261 D72 -1.58344 0.00006 -0.00142 -0.00112 -0.00254 -1.58598 D73 2.59933 -0.00005 -0.00062 -0.00124 -0.00186 2.59747 D74 -1.58987 -0.00003 -0.00049 -0.00129 -0.00178 -1.59165 D75 0.54499 -0.00004 -0.00079 -0.00125 -0.00204 0.54294 D76 -1.59686 -0.00004 -0.00048 -0.00149 -0.00198 -1.59883 D77 0.49713 -0.00002 -0.00035 -0.00154 -0.00189 0.49524 D78 2.63199 -0.00003 -0.00066 -0.00150 -0.00216 2.62983 D79 -1.47724 -0.00003 0.00265 -0.00108 0.00157 -1.47567 D80 0.51509 0.00001 0.00205 -0.00040 0.00165 0.51674 D81 2.62111 -0.00003 0.00249 -0.00053 0.00196 2.62306 D82 2.67809 0.00013 0.00277 -0.00122 0.00154 2.67963 D83 -1.61276 0.00017 0.00217 -0.00054 0.00162 -1.61114 D84 0.49325 0.00014 0.00261 -0.00067 0.00193 0.49519 D85 0.55020 -0.00001 0.00251 -0.00131 0.00120 0.55140 D86 2.54254 0.00003 0.00191 -0.00063 0.00128 2.54382 D87 -1.63463 -0.00001 0.00235 -0.00076 0.00159 -1.63304 D88 1.46397 0.00002 -0.00107 0.00126 0.00019 1.46416 D89 -0.63955 -0.00000 -0.00111 0.00121 0.00010 -0.63945 D90 -2.77041 -0.00001 -0.00094 0.00119 0.00026 -2.77015 D91 -0.58483 -0.00000 -0.00051 0.00088 0.00037 -0.58446 D92 -2.68835 -0.00003 -0.00056 0.00084 0.00028 -2.68807 D93 1.46398 -0.00004 -0.00038 0.00082 0.00043 1.46441 D94 -2.68880 0.00004 -0.00073 0.00124 0.00050 -2.68830 D95 1.49086 0.00001 -0.00078 0.00119 0.00041 1.49127 D96 -0.64000 -0.00000 -0.00061 0.00117 0.00057 -0.63943 D97 -0.03809 0.00001 -0.00025 0.00047 0.00022 -0.03787 D98 3.11149 0.00001 0.00062 -0.00005 0.00058 3.11207 D99 3.12487 0.00000 -0.00044 0.00016 -0.00028 3.12458 D100 -0.00873 0.00000 0.00044 -0.00036 0.00007 -0.00866 D101 0.01303 0.00000 0.00062 -0.00068 -0.00006 0.01297 D102 -3.13493 0.00000 -0.00008 -0.00027 -0.00035 -3.13528 D103 -3.13337 -0.00001 0.00024 0.00018 0.00042 -3.13295 D104 0.00185 -0.00001 -0.00046 0.00060 0.00014 0.00199 Item Value Threshold Converged? Maximum Force 0.001130 0.002500 YES RMS Force 0.000141 0.001667 YES Maximum Displacement 0.055313 0.010000 NO RMS Displacement 0.012708 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.915876 0.000000 3 O 1.675239 1.619920 0.000000 4 O 1.589871 4.028622 2.512541 0.000000 5 O 1.590940 3.166054 2.553938 2.476587 0.000000 6 O 3.762007 1.593264 2.580978 5.000129 4.348702 7 O 4.086379 1.605895 2.510374 4.770854 4.322067 8 O 5.420469 7.169724 5.761801 4.882913 6.934857 9 O 3.922508 5.360881 3.848960 2.937925 5.243310 10 O 1.476835 3.623242 2.615430 2.611266 2.655811 11 O 3.195448 1.482454 2.581188 4.458539 2.723193 12 N 8.903380 9.960347 8.799860 7.449879 9.247138 13 N 5.943003 7.283481 5.844440 4.619209 6.992799 14 N 7.589984 8.448156 7.224468 6.270387 8.399950 15 N 7.435167 9.049619 7.728215 5.890570 7.716001 16 N 5.683671 7.649420 6.137435 4.101989 6.332312 17 C 2.642168 5.215019 3.624401 1.450617 3.728187 18 C 5.281043 6.759267 5.267087 4.147182 6.557943 19 C 3.297043 5.328959 3.752690 2.469703 4.715278 20 C 4.689129 6.808211 5.261605 3.848709 6.077381 21 C 5.596382 7.568865 5.993932 4.438975 6.872012 22 C 7.742001 9.038328 7.766616 6.240438 8.168469 23 C 6.065430 7.623914 6.171159 4.566786 6.858905 24 C 7.106959 8.326989 7.008206 5.649818 7.776569 25 C 6.919678 7.818743 6.537837 5.688606 7.928577 26 C 6.462390 8.383087 6.957436 4.883904 6.831138 27 H 2.153523 2.639647 2.582516 3.299632 0.991668 28 H 4.190925 2.170982 2.758888 4.644380 4.218713 29 H 3.963298 2.173410 2.687099 5.013630 4.837959 30 H 5.144491 6.863912 5.547490 4.881189 6.675565 31 H 9.357597 10.440519 9.323277 7.909919 9.548164 32 H 9.225245 10.033853 8.945507 7.835754 9.635387 33 H 2.808008 5.621930 4.125597 2.084002 3.793115 34 H 3.492725 5.978550 4.394816 2.020503 4.311339 35 H 5.930503 7.078481 5.698735 4.980606 7.294936 36 H 2.944244 4.714961 3.257227 2.686881 4.505583 37 H 4.867790 7.291125 5.745739 4.062904 6.134368 38 H 6.610083 8.504059 6.959878 5.514075 7.928441 39 H 5.712412 7.899201 6.288910 4.375850 6.806213 40 H 7.279136 7.919392 6.729071 6.208133 8.399574 41 H 6.522086 8.660065 7.242148 4.984654 6.731532 6 7 8 9 10 6 O 0.000000 7 O 2.483958 0.000000 8 O 7.090849 7.751887 0.000000 9 O 5.835636 5.554529 3.059082 0.000000 10 O 3.892816 4.989374 4.936844 4.344608 0.000000 11 O 2.579225 2.648575 8.170327 6.410083 3.913476 12 N 11.083735 9.431117 8.928878 6.574693 9.989203 13 N 7.932443 7.131692 4.403756 2.359704 6.564081 14 N 9.234659 7.905666 6.589025 4.369019 8.452352 15 N 10.221245 8.885545 7.748390 5.569285 8.440501 16 N 8.610113 7.762435 5.388133 3.473705 6.440965 17 C 5.923306 5.958462 3.763749 2.442806 2.994128 18 C 7.188321 6.836255 2.977717 1.424535 5.620520 19 C 5.714394 5.922436 2.456169 1.432958 3.351089 20 C 7.038956 7.412936 1.424166 2.377086 4.450253 21 C 7.953410 7.909679 2.373346 2.377407 5.671652 22 C 10.130762 8.675616 7.694356 5.388127 8.761278 23 C 8.496958 7.505542 5.312237 3.151231 6.849808 24 C 9.263888 7.961797 6.537655 4.250757 8.021489 25 C 8.436998 7.390246 5.398587 3.355579 7.621928 26 C 9.494898 8.433575 6.703492 4.724116 7.350735 27 H 3.835311 3.868783 7.566962 5.863903 3.059464 28 H 3.369042 0.972626 8.039656 5.570682 5.313654 29 H 0.972142 2.709352 6.484138 5.343304 4.011357 30 H 6.646218 7.600285 0.970442 3.519492 4.427384 31 H 11.650706 9.925453 9.728586 7.341203 10.497205 32 H 11.096216 9.365817 9.119362 6.718492 10.316615 33 H 6.221240 6.589489 3.909977 3.381051 2.726455 34 H 6.827607 6.556831 4.227782 2.672433 4.031090 35 H 7.314821 7.045585 2.977691 2.057180 6.164042 36 H 4.863962 5.445021 2.542648 2.052268 2.700185 37 H 7.556824 8.060083 2.086567 3.302487 4.480190 38 H 8.772737 8.809344 2.483885 3.281901 6.569928 39 H 8.461567 8.262041 3.302969 2.889355 5.919028 40 H 8.358573 7.416934 5.353086 3.604693 7.878292 41 H 9.816010 8.863413 7.094469 5.326903 7.366296 11 12 13 14 15 11 O 0.000000 12 N 10.617065 0.000000 13 N 8.291811 4.629497 0.000000 14 N 9.445798 3.064884 2.264845 0.000000 15 N 9.543583 2.325731 4.045556 3.715439 0.000000 16 N 8.273681 4.173586 2.463888 3.592715 2.415758 17 C 5.758571 7.376074 4.054739 6.026760 5.684058 18 C 7.823906 6.057674 1.454174 3.646122 5.213380 19 C 6.200391 7.565762 3.475987 5.628479 6.197236 20 C 7.673919 7.936542 3.666499 5.930666 6.536908 21 C 8.494262 6.727171 2.514062 4.704234 5.506586 22 C 9.699937 1.355803 3.528308 2.555108 1.345614 23 C 8.440554 3.652289 1.386699 2.301289 2.682363 24 C 9.158168 2.421890 2.208432 1.384732 2.374365 25 C 8.918704 4.276957 1.385388 1.308107 4.430927 26 C 8.857254 3.541487 3.567964 4.026623 1.340254 27 H 1.843132 9.893385 7.676391 8.993982 8.495490 28 H 2.890856 8.778989 6.916602 7.508960 8.278907 29 H 3.416688 10.816700 7.431024 8.754757 10.044724 30 H 7.811573 9.697725 5.194974 7.392043 8.435893 31 H 10.982333 1.009542 5.509318 4.058557 2.503020 32 H 10.782801 1.009167 4.725822 2.782632 3.230017 33 H 5.995403 8.291615 5.009145 7.042312 6.451533 34 H 6.478642 6.500677 3.600038 5.447078 4.679480 35 H 8.272648 6.597185 2.043046 3.847480 6.059325 36 H 5.647956 8.484538 4.343253 6.420328 7.195319 37 H 7.989785 8.428516 4.471863 6.712457 6.797004 38 H 9.485144 7.168797 3.057101 5.037557 6.119877 39 H 8.688783 6.187069 2.605774 4.635964 4.718718 40 H 9.136461 5.189383 2.147293 2.125061 5.510009 41 H 8.975234 4.380953 4.489878 5.113802 2.056430 16 17 18 19 20 16 N 0.000000 17 C 3.515282 0.000000 18 C 3.152242 3.359153 0.000000 19 C 3.889607 1.527013 2.353043 0.000000 20 C 4.131421 2.561868 2.390212 1.545266 0.000000 21 C 3.222450 3.230944 1.537434 2.389567 1.525052 22 C 2.818774 6.066763 4.896143 6.287660 6.640753 23 C 1.342576 4.084869 2.565524 4.018762 4.287368 24 C 2.442832 5.374540 3.638174 5.298274 5.619296 25 C 3.524925 5.317597 2.520587 4.654854 4.889540 26 C 1.338013 4.509080 4.453912 5.123348 5.412849 27 H 7.185804 4.591631 7.232250 5.418147 6.826616 28 H 7.374721 5.911490 6.806608 6.032434 7.550840 29 H 8.354434 5.770879 6.626141 5.319522 6.567609 30 H 6.045511 3.862916 3.753726 2.658756 1.957480 31 H 4.712852 7.907206 6.906695 8.252310 8.662419 32 H 4.769060 7.808795 6.175644 7.842347 8.242702 33 H 4.287515 1.094605 4.202661 2.160068 2.786523 34 H 2.528975 1.091720 3.238118 2.170628 2.861340 35 H 4.162041 4.263598 1.096108 3.020984 2.913795 36 H 4.943006 2.148618 3.140530 1.096173 2.179620 37 H 4.401429 2.652585 3.350186 2.209450 1.099254 38 H 4.000321 4.279763 2.198881 3.338986 2.178134 39 H 2.436918 3.143733 2.170288 2.827478 2.165127 40 H 4.513272 5.844564 2.783543 4.941801 5.126262 41 H 2.059417 4.600715 5.181304 5.466567 5.726404 21 22 23 24 25 21 C 0.000000 22 C 5.476338 0.000000 23 C 3.153291 2.385888 0.000000 24 C 4.413038 1.410484 1.398449 0.000000 25 C 3.727522 3.511824 2.206291 2.116737 0.000000 26 C 4.519015 2.304554 2.218165 2.662099 4.354711 27 H 7.654843 8.874602 7.614541 8.461592 8.517651 28 H 7.912111 8.086439 7.137459 7.492276 7.140875 29 H 7.442497 9.861875 8.129516 8.892689 7.877701 30 H 3.223365 8.443138 6.060202 7.313920 6.201125 31 H 7.501973 2.034570 4.418131 3.312262 5.251247 32 H 7.012431 2.045887 3.998858 2.625384 4.082177 33 H 3.748659 6.963197 5.011279 6.339369 6.315923 34 H 3.035514 5.170430 3.318974 4.613684 4.905663 35 H 2.188676 5.559724 3.377697 4.201256 2.562502 36 H 3.294351 7.241721 5.003732 6.215825 5.382383 37 H 2.194054 7.096235 4.846014 6.227111 5.771506 38 H 1.092233 5.996857 3.800153 4.904627 4.034899 39 H 1.091952 4.890777 2.726575 4.043008 3.914028 40 H 4.074762 4.546010 3.234394 3.174069 1.083013 41 H 5.016220 3.266188 3.207016 3.749725 5.390842 26 27 28 29 30 26 C 0.000000 27 H 7.682763 0.000000 28 H 7.918692 3.836827 0.000000 29 H 9.326048 4.482189 3.616160 0.000000 30 H 7.340725 7.249116 7.975683 6.070906 0.000000 31 H 3.834546 10.192266 9.211054 11.451600 10.471273 32 H 4.343421 10.220277 8.730726 10.778999 9.901257 33 H 5.197848 4.677865 6.612056 6.139511 3.821909 34 H 3.457091 5.226943 6.368963 6.677339 4.526908 35 H 5.425665 7.884948 7.108790 6.635620 3.773847 36 H 6.150314 5.068020 5.719659 4.434748 2.380921 37 H 5.567463 6.946470 8.182389 7.181944 2.338144 38 H 5.225633 8.697959 8.851677 8.191792 3.427494 39 H 3.643902 7.665261 8.154712 8.046926 4.060626 40 H 5.418327 8.916717 7.274494 7.703874 6.137610 41 H 1.087969 7.628006 8.342947 9.728725 7.654248 31 32 33 34 35 31 H 0.000000 32 H 1.739005 0.000000 33 H 8.777137 8.782525 0.000000 34 H 6.989918 7.017159 1.795574 0.000000 35 H 7.512932 6.566657 5.058226 4.282323 0.000000 36 H 9.178603 8.701105 2.514244 3.061000 3.538639 37 H 9.077391 8.841219 2.468404 2.899760 3.962892 38 H 7.983527 7.401935 4.694128 4.093220 2.403771 39 H 6.874448 6.611034 3.627085 2.609101 3.043306 40 H 6.180529 4.852349 6.822851 5.598381 2.376244 41 H 4.482971 5.260769 5.100002 3.523127 6.212633 36 37 38 39 40 36 H 0.000000 37 H 2.772637 0.000000 38 H 4.104897 2.721316 0.000000 39 H 3.869629 2.414647 1.783305 0.000000 40 H 5.508323 6.107329 4.225430 4.507281 0.000000 41 H 6.474852 5.679600 5.746189 4.041187 6.438593 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.684275 0.147655 1.170949 2 15 0 4.235933 -1.341897 -0.797788 3 8 0 2.894762 -0.561914 -0.331926 4 8 0 1.104885 0.047008 1.322891 5 8 0 3.192545 -0.981688 2.169616 6 8 0 5.072871 -0.326826 -1.696485 7 8 0 3.668344 -2.365722 -1.897117 8 8 0 -0.319205 4.194795 -0.824358 9 8 0 -0.514083 1.142275 -0.870448 10 8 0 3.271723 1.501314 1.230594 11 8 0 4.995771 -1.898952 0.346766 12 7 0 -5.557478 -2.993787 -0.043553 13 7 0 -2.788071 0.559397 -1.110098 14 7 0 -4.129019 -1.062583 -1.947095 15 7 0 -4.456150 -1.865075 1.665865 16 7 0 -2.996857 0.022148 1.285422 17 6 0 0.295331 1.245756 1.432038 18 6 0 -1.818623 1.642605 -1.148199 19 6 0 0.154075 1.966077 0.093025 20 6 0 -0.680364 3.263029 0.190347 21 6 0 -2.085547 2.767481 -0.134734 22 6 0 -4.703435 -2.017914 0.352029 23 6 0 -3.255276 -0.158561 -0.019597 24 6 0 -4.085430 -1.142752 -0.565373 25 6 0 -3.343328 -0.053391 -2.221620 26 6 0 -3.636615 -0.874627 2.044885 27 1 0 4.025077 -1.402168 1.832733 28 1 0 3.098661 -3.050179 -1.505988 29 1 0 4.530514 0.165013 -2.336020 30 1 0 0.595914 4.475832 -0.665194 31 1 0 -5.836733 -3.683043 0.639175 32 1 0 -5.616995 -3.225200 -1.024024 33 1 0 0.746131 1.917067 2.169792 34 1 0 -0.673559 0.887258 1.785005 35 1 0 -1.838499 2.020233 -2.177011 36 1 0 1.153936 2.190860 -0.296005 37 1 0 -0.617982 3.724000 1.186325 38 1 0 -2.706078 3.563898 -0.551428 39 1 0 -2.565336 2.361937 0.758403 40 1 0 -3.121436 0.311615 -3.216834 41 1 0 -3.469337 -0.792737 3.116794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2648192 0.0957472 0.0860468 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2921.0863806683 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74589031 A.U. after 10 cycles Convg = 0.6479D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000848288 RMS 0.000122961 Step number 45 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.38D+00 RLast= 6.31D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00213 0.00281 0.00345 0.00407 0.00451 Eigenvalues --- 0.00498 0.00743 0.01141 0.01475 0.01768 Eigenvalues --- 0.02103 0.02198 0.02229 0.02338 0.02368 Eigenvalues --- 0.02414 0.02887 0.03060 0.03135 0.03321 Eigenvalues --- 0.03601 0.04268 0.04366 0.04851 0.05033 Eigenvalues --- 0.05137 0.05254 0.05342 0.05431 0.05500 Eigenvalues --- 0.05673 0.05981 0.06156 0.06322 0.06686 Eigenvalues --- 0.06965 0.07584 0.08116 0.09335 0.11756 Eigenvalues --- 0.11926 0.14265 0.14450 0.14759 0.15098 Eigenvalues --- 0.15505 0.15879 0.15929 0.15967 0.16002 Eigenvalues --- 0.16006 0.16048 0.16319 0.16430 0.16683 Eigenvalues --- 0.17367 0.17440 0.18585 0.19899 0.20291 Eigenvalues --- 0.21184 0.22343 0.23379 0.23736 0.23803 Eigenvalues --- 0.23950 0.24837 0.24950 0.25020 0.25043 Eigenvalues --- 0.25306 0.25903 0.26436 0.27774 0.28122 Eigenvalues --- 0.30171 0.33103 0.33918 0.34243 0.34266 Eigenvalues --- 0.34295 0.34469 0.34563 0.35149 0.38200 Eigenvalues --- 0.39109 0.39751 0.41411 0.42794 0.43471 Eigenvalues --- 0.44039 0.44463 0.48465 0.50335 0.50805 Eigenvalues --- 0.51095 0.51310 0.52160 0.53361 0.53609 Eigenvalues --- 0.55849 0.56552 0.60286 0.61101 0.62030 Eigenvalues --- 0.63660 0.67121 0.76456 0.77227 0.77864 Eigenvalues --- 0.89648 0.92651 0.95665 0.98305 1.00015 Eigenvalues --- 1.00902 1.155321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.165 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.38922 -1.12710 -0.81035 0.43165 0.14830 DIIS coeff's: -0.05216 0.00155 0.04529 -0.03336 0.00577 DIIS coeff's: -0.01640 0.01759 Cosine: 0.895 > 0.500 Length: 1.508 GDIIS step was calculated using 12 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.02233346 RMS(Int)= 0.00018515 Iteration 2 RMS(Cart)= 0.00032996 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16574 -0.00047 0.00226 0.00024 0.00250 3.16824 R2 3.00442 0.00076 0.00010 0.00061 0.00071 3.00513 R3 3.00644 -0.00021 -0.00102 -0.00059 -0.00161 3.00483 R4 2.79081 -0.00008 -0.00018 -0.00010 -0.00027 2.79054 R5 3.06121 -0.00008 -0.00198 -0.00013 -0.00211 3.05909 R6 3.01083 0.00033 0.00021 0.00012 0.00033 3.01117 R7 3.03470 -0.00027 0.00039 -0.00025 0.00014 3.03484 R8 2.80143 0.00008 0.00037 0.00010 0.00047 2.80190 R9 2.74127 0.00048 0.00004 0.00047 0.00051 2.74178 R10 1.87398 -0.00019 0.00031 0.00017 0.00048 1.87446 R11 1.83708 -0.00000 -0.00003 -0.00003 -0.00006 1.83702 R12 1.83800 -0.00002 -0.00016 0.00003 -0.00012 1.83787 R13 2.69128 0.00001 0.00034 -0.00016 0.00018 2.69147 R14 1.83387 0.00000 -0.00005 0.00002 -0.00003 1.83384 R15 2.69198 -0.00013 0.00028 -0.00033 -0.00004 2.69194 R16 2.70790 0.00026 0.00071 0.00028 0.00099 2.70889 R17 2.56210 -0.00007 -0.00017 -0.00025 -0.00042 2.56168 R18 1.90776 -0.00010 -0.00026 -0.00007 -0.00033 1.90743 R19 1.90705 -0.00011 -0.00024 -0.00009 -0.00034 1.90671 R20 2.74799 -0.00004 0.00004 0.00006 0.00011 2.74810 R21 2.62048 -0.00012 -0.00024 -0.00000 -0.00024 2.62024 R22 2.61800 -0.00000 0.00010 -0.00006 0.00004 2.61805 R23 2.61676 0.00003 -0.00004 -0.00002 -0.00006 2.61670 R24 2.47196 0.00001 -0.00000 0.00001 0.00001 2.47197 R25 2.54284 -0.00003 -0.00010 0.00002 -0.00008 2.54276 R26 2.53271 0.00003 0.00001 0.00001 0.00002 2.53273 R27 2.53710 -0.00003 -0.00004 0.00000 -0.00004 2.53706 R28 2.52848 -0.00004 -0.00006 -0.00002 -0.00008 2.52840 R29 2.88564 -0.00016 0.00009 -0.00045 -0.00036 2.88528 R30 2.06850 -0.00009 -0.00014 -0.00006 -0.00020 2.06830 R31 2.06305 0.00001 0.00042 -0.00022 0.00020 2.06325 R32 2.90533 0.00004 0.00015 0.00004 0.00019 2.90552 R33 2.07134 0.00002 -0.00009 0.00009 -0.00001 2.07134 R34 2.92013 -0.00007 -0.00053 0.00008 -0.00046 2.91967 R35 2.07147 0.00006 0.00008 0.00007 0.00015 2.07161 R36 2.88193 0.00001 -0.00001 -0.00008 -0.00009 2.88184 R37 2.07729 0.00001 -0.00024 0.00010 -0.00014 2.07715 R38 2.06402 -0.00002 -0.00005 -0.00001 -0.00006 2.06396 R39 2.06349 0.00008 -0.00005 0.00013 0.00009 2.06358 R40 2.66543 -0.00000 0.00009 0.00001 0.00010 2.66553 R41 2.64269 -0.00001 0.00017 -0.00011 0.00006 2.64275 R42 2.04660 0.00000 -0.00000 -0.00002 -0.00002 2.04657 R43 2.05596 -0.00001 -0.00004 -0.00002 -0.00006 2.05590 A1 1.75559 0.00007 0.00134 -0.00004 0.00130 1.75689 A2 1.79499 -0.00027 -0.00012 0.00031 0.00019 1.79518 A3 1.95464 0.00009 -0.00107 -0.00053 -0.00160 1.95304 A4 1.78487 0.00013 -0.00045 -0.00012 -0.00057 1.78430 A5 2.03680 0.00001 -0.00071 0.00001 -0.00071 2.03609 A6 2.09234 -0.00005 0.00115 0.00037 0.00153 2.09387 A7 1.86540 -0.00001 0.00060 -0.00013 0.00046 1.86586 A8 1.78362 0.00012 0.00065 0.00048 0.00112 1.78474 A9 1.96411 -0.00018 0.00044 -0.00017 0.00027 1.96438 A10 1.77798 0.00004 0.00014 -0.00020 -0.00006 1.77792 A11 1.98849 0.00011 -0.00065 -0.00011 -0.00076 1.98773 A12 2.06022 -0.00006 -0.00098 0.00017 -0.00081 2.05941 A13 2.17240 -0.00085 0.00188 0.00098 0.00286 2.17525 A14 2.10514 -0.00018 -0.00144 0.00016 -0.00128 2.10386 A15 1.93473 0.00008 0.00226 0.00052 0.00278 1.93751 A16 1.98269 0.00005 0.00072 -0.00020 0.00052 1.98320 A17 1.96100 0.00002 -0.00072 0.00055 -0.00018 1.96083 A18 1.88783 0.00002 0.00003 -0.00008 -0.00005 1.88778 A19 1.93497 -0.00013 -0.00050 0.00004 -0.00045 1.93452 A20 2.05822 -0.00004 0.00110 0.00016 0.00127 2.05948 A21 2.07793 -0.00001 0.00112 0.00027 0.00139 2.07933 A22 2.07621 0.00006 0.00213 0.00011 0.00224 2.07846 A23 2.25349 -0.00032 -0.00015 -0.00031 -0.00046 2.25303 A24 2.18421 0.00025 0.00020 0.00016 0.00036 2.18457 A25 1.84097 0.00007 0.00002 0.00006 0.00008 1.84105 A26 1.80819 0.00002 0.00012 0.00000 0.00012 1.80831 A27 2.06284 0.00001 -0.00005 0.00004 -0.00001 2.06283 A28 1.94925 -0.00004 0.00022 -0.00023 -0.00001 1.94923 A29 1.95569 -0.00017 -0.00085 0.00017 -0.00068 1.95501 A30 1.90464 -0.00000 -0.00109 0.00025 -0.00083 1.90381 A31 1.82167 0.00010 0.00097 -0.00038 0.00060 1.82227 A32 1.91751 0.00019 0.00290 -0.00081 0.00209 1.91960 A33 1.93512 -0.00012 -0.00064 -0.00018 -0.00082 1.93430 A34 1.92728 -0.00001 -0.00150 0.00102 -0.00048 1.92680 A35 1.92173 -0.00002 0.00031 -0.00025 0.00005 1.92179 A36 1.86235 0.00009 0.00024 0.00003 0.00027 1.86262 A37 1.89717 0.00002 -0.00019 0.00047 0.00027 1.89745 A38 1.99544 -0.00018 -0.00047 -0.00029 -0.00077 1.99467 A39 1.84329 0.00008 0.00018 -0.00016 0.00002 1.84331 A40 1.94282 0.00001 -0.00005 0.00024 0.00019 1.94301 A41 1.94071 -0.00020 -0.00130 0.00031 -0.00099 1.93971 A42 1.84738 0.00006 -0.00020 0.00002 -0.00018 1.84720 A43 1.88029 -0.00000 -0.00040 -0.00045 -0.00086 1.87944 A44 1.97213 0.00011 0.00088 0.00006 0.00094 1.97307 A45 1.90029 0.00007 0.00113 0.00009 0.00123 1.90151 A46 1.92069 -0.00005 -0.00023 -0.00005 -0.00028 1.92040 A47 1.94691 0.00002 0.00005 -0.00012 -0.00008 1.94683 A48 1.86960 0.00002 -0.00004 -0.00001 -0.00005 1.86955 A49 1.93564 -0.00001 -0.00007 0.00007 0.00001 1.93564 A50 1.78381 -0.00003 -0.00019 0.00019 -0.00001 1.78380 A51 1.95884 0.00000 -0.00051 0.00019 -0.00032 1.95852 A52 1.96242 -0.00001 0.00079 -0.00033 0.00046 1.96288 A53 1.79086 -0.00000 0.00001 -0.00014 -0.00012 1.79074 A54 1.96130 0.00001 0.00010 -0.00007 0.00002 1.96131 A55 1.92168 -0.00001 -0.00029 0.00028 -0.00001 1.92167 A56 1.94751 0.00001 0.00011 0.00004 0.00014 1.94765 A57 1.92963 -0.00001 0.00009 -0.00019 -0.00010 1.92953 A58 1.91052 0.00001 -0.00002 0.00007 0.00005 1.91057 A59 2.07418 0.00000 -0.00005 0.00005 0.00001 2.07419 A60 2.13273 -0.00002 -0.00030 0.00013 -0.00017 2.13256 A61 2.07609 0.00002 0.00036 -0.00018 0.00018 2.07626 A62 2.25217 -0.00009 -0.00017 -0.00009 -0.00026 2.25191 A63 1.83120 0.00001 0.00010 -0.00004 0.00006 1.83126 A64 2.19980 0.00008 0.00006 0.00014 0.00020 2.20000 A65 2.30653 0.00010 0.00055 -0.00013 0.00042 2.30695 A66 1.94697 -0.00003 -0.00015 0.00004 -0.00011 1.94686 A67 2.02966 -0.00007 -0.00039 0.00009 -0.00030 2.02935 A68 1.99720 -0.00006 -0.00008 -0.00006 -0.00014 1.99706 A69 2.10143 0.00004 0.00017 -0.00002 0.00015 2.10159 A70 2.18453 0.00002 -0.00009 0.00008 -0.00001 2.18453 A71 2.24869 -0.00001 -0.00020 0.00015 -0.00005 2.24864 A72 2.01336 0.00001 0.00012 -0.00007 0.00005 2.01341 A73 2.02113 -0.00000 0.00008 -0.00008 -0.00000 2.02113 D1 -2.65275 0.00020 0.01524 0.00350 0.01874 -2.63401 D2 -0.81448 0.00028 0.01512 0.00344 0.01856 -0.79592 D3 1.45500 0.00009 0.01580 0.00379 0.01959 1.47458 D4 -2.05536 -0.00002 0.02125 0.00609 0.02733 -2.02803 D5 2.38145 0.00021 0.02111 0.00580 0.02692 2.40837 D6 0.06282 0.00015 0.02048 0.00541 0.02589 0.08871 D7 0.74625 -0.00014 -0.01543 -0.00468 -0.02011 0.72614 D8 2.56192 -0.00011 -0.01417 -0.00467 -0.01884 2.54308 D9 -1.43596 -0.00000 -0.01467 -0.00449 -0.01916 -1.45513 D10 -1.74642 0.00000 -0.00762 0.00098 -0.00664 -1.75306 D11 2.67644 -0.00008 -0.00821 0.00106 -0.00715 2.66929 D12 0.44909 0.00001 -0.00771 0.00063 -0.00708 0.44201 D13 -0.76503 -0.00022 -0.01452 -0.00459 -0.01912 -0.78414 D14 1.09930 -0.00008 -0.01358 -0.00419 -0.01777 1.08153 D15 -2.94579 -0.00006 -0.01510 -0.00420 -0.01930 -2.96509 D16 -1.18270 0.00009 -0.00669 0.00020 -0.00650 -1.18920 D17 -3.10998 0.00005 -0.00757 0.00026 -0.00732 -3.11729 D18 0.98170 -0.00009 -0.00622 0.00045 -0.00577 0.97593 D19 1.30050 0.00017 0.00302 -0.00140 0.00162 1.30212 D20 -0.82720 0.00004 0.00066 -0.00065 0.00000 -0.82719 D21 -2.88751 0.00000 0.00239 -0.00176 0.00064 -2.88687 D22 -1.13840 0.00007 -0.00877 0.00323 -0.00554 -1.14394 D23 -3.07690 0.00009 -0.00854 0.00308 -0.00547 -3.08237 D24 1.05889 0.00008 -0.00945 0.00345 -0.00601 1.05289 D25 -2.32222 0.00013 0.00345 -0.00120 0.00225 -2.31997 D26 -0.14743 -0.00004 0.00321 -0.00169 0.00152 -0.14592 D27 1.94956 0.00003 0.00318 -0.00114 0.00204 1.95160 D28 1.91330 0.00008 -0.00342 0.00201 -0.00141 1.91189 D29 -0.23461 0.00002 -0.00360 0.00174 -0.00186 -0.23647 D30 -2.28891 0.00005 -0.00304 0.00201 -0.00102 -2.28993 D31 -0.20428 0.00002 0.00642 0.00079 0.00720 -0.19708 D32 2.95815 0.00002 0.00542 0.00080 0.00623 2.96438 D33 -2.94675 -0.00001 -0.00604 -0.00070 -0.00674 -2.95349 D34 0.21568 -0.00001 -0.00703 -0.00068 -0.00771 0.20797 D35 1.23001 -0.00006 0.00194 -0.00194 0.00000 1.23001 D36 -0.86607 -0.00004 0.00173 -0.00159 0.00014 -0.86593 D37 -3.00798 -0.00000 0.00197 -0.00160 0.00036 -3.00762 D38 -1.79433 -0.00004 0.00101 -0.00082 0.00019 -1.79414 D39 2.39277 -0.00002 0.00080 -0.00047 0.00033 2.39310 D40 0.25086 0.00002 0.00104 -0.00049 0.00055 0.25142 D41 0.08439 0.00003 -0.00045 0.00115 0.00070 0.08509 D42 -3.06171 0.00001 -0.00063 0.00069 0.00006 -3.06164 D43 3.12656 0.00003 0.00036 0.00021 0.00057 3.12713 D44 -0.01954 0.00000 0.00017 -0.00024 -0.00007 -0.01961 D45 3.06891 -0.00005 0.00034 -0.00081 -0.00046 3.06845 D46 -0.07894 -0.00004 0.00056 -0.00095 -0.00039 -0.07933 D47 0.02165 -0.00001 -0.00039 0.00011 -0.00028 0.02137 D48 -3.12621 0.00000 -0.00017 -0.00003 -0.00020 -3.12641 D49 -3.13385 -0.00001 -0.00009 -0.00031 -0.00040 -3.13425 D50 -0.00031 -0.00001 -0.00029 -0.00024 -0.00052 -0.00083 D51 -0.01326 0.00001 0.00042 0.00007 0.00049 -0.01277 D52 3.13494 0.00000 0.00018 0.00022 0.00041 3.13535 D53 -3.11232 0.00000 -0.00148 0.00020 -0.00129 -3.11361 D54 0.00912 0.00000 -0.00053 0.00018 -0.00035 0.00877 D55 -0.00289 -0.00001 0.00030 -0.00050 -0.00020 -0.00309 D56 3.14109 0.00000 -0.00010 0.00053 0.00044 3.14153 D57 3.14004 -0.00002 -0.00019 -0.00071 -0.00090 3.13914 D58 0.00383 0.00001 0.00003 -0.00016 -0.00014 0.00369 D59 -0.00359 0.00000 -0.00003 0.00047 0.00044 -0.00315 D60 3.13560 -0.00001 0.00036 -0.00057 -0.00021 3.13539 D61 1.08800 -0.00006 0.00299 -0.00239 0.00060 1.08860 D62 -3.12064 -0.00004 0.00243 -0.00211 0.00032 -3.12033 D63 -0.98100 0.00002 0.00355 -0.00207 0.00148 -0.97952 D64 -3.07487 -0.00004 0.00307 -0.00253 0.00054 -3.07433 D65 -1.00032 -0.00002 0.00250 -0.00225 0.00025 -1.00007 D66 1.13932 0.00003 0.00363 -0.00221 0.00142 1.14074 D67 -0.93967 0.00000 0.00271 -0.00191 0.00080 -0.93887 D68 1.13487 0.00002 0.00214 -0.00163 0.00052 1.13539 D69 -3.00866 0.00008 0.00327 -0.00159 0.00168 -3.00698 D70 0.46854 0.00004 -0.00149 0.00094 -0.00055 0.46799 D71 2.56261 0.00006 -0.00131 0.00087 -0.00044 2.56217 D72 -1.58598 0.00006 -0.00147 0.00111 -0.00036 -1.58634 D73 2.59747 -0.00003 -0.00123 0.00046 -0.00077 2.59670 D74 -1.59165 -0.00002 -0.00105 0.00039 -0.00066 -1.59231 D75 0.54294 -0.00001 -0.00121 0.00063 -0.00059 0.54236 D76 -1.59883 -0.00004 -0.00137 0.00023 -0.00114 -1.59998 D77 0.49524 -0.00002 -0.00119 0.00016 -0.00103 0.49420 D78 2.62983 -0.00002 -0.00135 0.00040 -0.00096 2.62887 D79 -1.47567 -0.00002 0.00265 -0.00108 0.00157 -1.47411 D80 0.51674 -0.00000 0.00251 -0.00104 0.00148 0.51822 D81 2.62306 -0.00003 0.00309 -0.00123 0.00186 2.62493 D82 2.67963 0.00012 0.00386 -0.00151 0.00235 2.68199 D83 -1.61114 0.00014 0.00373 -0.00147 0.00226 -1.60887 D84 0.49519 0.00011 0.00431 -0.00166 0.00265 0.49783 D85 0.55140 -0.00002 0.00195 -0.00162 0.00033 0.55173 D86 2.54382 0.00000 0.00182 -0.00159 0.00024 2.54405 D87 -1.63304 -0.00002 0.00239 -0.00177 0.00062 -1.63242 D88 1.46416 0.00002 -0.00068 0.00001 -0.00068 1.46348 D89 -0.63945 0.00000 -0.00086 0.00016 -0.00070 -0.64015 D90 -2.77015 -0.00000 -0.00097 0.00018 -0.00079 -2.77094 D91 -0.58446 -0.00000 -0.00063 0.00007 -0.00057 -0.58503 D92 -2.68807 -0.00001 -0.00081 0.00022 -0.00059 -2.68866 D93 1.46441 -0.00002 -0.00092 0.00024 -0.00069 1.46373 D94 -2.68830 0.00002 -0.00030 -0.00011 -0.00041 -2.68872 D95 1.49127 0.00001 -0.00047 0.00004 -0.00044 1.49084 D96 -0.63943 -0.00000 -0.00059 0.00006 -0.00053 -0.63996 D97 -0.03787 0.00001 0.00130 0.00013 0.00143 -0.03644 D98 3.11207 0.00001 0.00150 0.00005 0.00156 3.11363 D99 3.12458 0.00001 0.00032 0.00014 0.00046 3.12504 D100 -0.00866 0.00001 0.00052 0.00007 0.00058 -0.00808 D101 0.01297 0.00000 0.00006 0.00031 0.00037 0.01334 D102 -3.13528 0.00001 -0.00009 0.00037 0.00027 -3.13501 D103 -3.13295 -0.00002 -0.00011 -0.00013 -0.00024 -3.13319 D104 0.00199 -0.00001 -0.00027 -0.00008 -0.00034 0.00165 Item Value Threshold Converged? Maximum Force 0.000848 0.002500 YES RMS Force 0.000123 0.001667 YES Maximum Displacement 0.126340 0.010000 NO RMS Displacement 0.022497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.918257 0.000000 3 O 1.676562 1.618802 0.000000 4 O 1.590245 4.026330 2.515217 0.000000 5 O 1.590090 3.161121 2.554525 2.475650 0.000000 6 O 3.768413 1.593440 2.580660 5.007507 4.342775 7 O 4.087160 1.605968 2.510695 4.764752 4.320279 8 O 5.419610 7.132933 5.722290 4.882696 6.940039 9 O 3.922904 5.333647 3.827519 2.936761 5.234013 10 O 1.476690 3.634091 2.615034 2.610900 2.656111 11 O 3.197538 1.482700 2.580672 4.451936 2.714854 12 N 8.898864 9.957018 8.812314 7.442772 9.224221 13 N 5.942197 7.262100 5.834599 4.616049 6.979864 14 N 7.588662 8.431621 7.224541 6.265618 8.378430 15 N 7.430792 9.050543 7.740967 5.884870 7.702755 16 N 5.679866 7.641442 6.138242 4.097554 6.325913 17 C 2.641768 5.204440 3.612702 1.450886 3.736492 18 C 5.280863 6.731457 5.246423 4.145455 6.550131 19 C 3.296437 5.303835 3.725392 2.469199 4.716433 20 C 4.688119 6.780171 5.231051 3.848750 6.084288 21 C 5.595499 7.542799 5.970407 4.438126 6.873684 22 C 7.738355 9.034464 7.777113 6.234459 8.150046 23 C 6.062848 7.610716 6.169752 4.562240 6.846156 24 C 7.104575 8.316201 7.012184 5.644706 7.758365 25 C 6.919544 7.796455 6.530630 5.685148 7.910126 26 C 6.457931 8.382312 6.966116 4.878932 6.823687 27 H 2.154839 2.628582 2.577290 3.295654 0.991922 28 H 4.192063 2.170882 2.762527 4.636253 4.219517 29 H 3.981485 2.173885 2.694467 5.034944 4.842851 30 H 5.146436 6.830178 5.508224 4.883852 6.686002 31 H 9.355857 10.445841 9.343271 7.905551 9.529190 32 H 9.224743 10.032325 8.960837 7.831758 9.613382 33 H 2.806298 5.613556 4.111401 2.083555 3.810981 34 H 3.493091 5.971868 4.390732 2.021264 4.319282 35 H 5.931548 7.045498 5.673941 4.979520 7.285645 36 H 2.943871 4.683730 3.219403 2.686645 4.506201 37 H 4.866135 7.267320 5.717221 4.063765 6.148509 38 H 6.609291 8.474826 6.933357 5.513291 7.930750 39 H 5.710902 7.879423 6.272152 4.374796 6.809788 40 H 7.280326 7.892269 6.717548 6.205636 8.380663 41 H 6.516743 8.663155 7.252319 4.979974 6.729164 6 7 8 9 10 6 O 0.000000 7 O 2.484091 0.000000 8 O 7.067725 7.683800 0.000000 9 O 5.834039 5.502262 3.058110 0.000000 10 O 3.909397 4.995807 4.954536 4.364425 0.000000 11 O 2.578945 2.648201 8.152072 6.383534 3.929127 12 N 11.104729 9.428222 8.927421 6.573859 9.989202 13 N 7.938147 7.088832 4.403211 2.359777 6.577617 14 N 9.249579 7.872482 6.588899 4.368913 8.465899 15 N 10.238685 8.889336 7.745777 5.568822 8.433144 16 N 8.617995 7.747920 5.385203 3.473028 6.436296 17 C 5.922279 5.937130 3.764515 2.442243 2.993110 18 C 7.185692 6.781525 2.977183 1.424512 5.637745 19 C 5.705819 5.876293 2.455983 1.433482 3.365126 20 C 7.023858 7.360500 1.424264 2.377140 4.460136 21 C 7.944959 7.859131 2.373339 2.377711 5.681464 22 C 10.149265 8.670040 7.692655 5.387731 8.760980 23 C 8.506516 7.480240 5.310689 3.150871 6.854280 24 C 9.279038 7.941198 6.536666 4.250604 8.027687 25 C 8.446935 7.344209 5.398857 3.355802 7.639956 26 C 9.507613 8.433332 6.700300 4.723563 7.340951 27 H 3.823687 3.859370 7.565663 5.845054 3.069390 28 H 3.369156 0.972560 7.968723 5.507821 5.319280 29 H 0.972110 2.701692 6.463322 5.356010 4.038909 30 H 6.622262 7.536310 0.970424 3.521718 4.448118 31 H 11.677640 9.936552 9.727361 7.342188 10.496466 32 H 11.122265 9.362360 9.118861 6.719533 10.323882 33 H 6.216168 6.571532 3.913976 3.381683 2.715373 34 H 6.830657 6.541371 4.227926 2.670477 4.027667 35 H 7.310254 6.979145 2.977933 2.057354 6.187869 36 H 4.848914 5.390479 2.542208 2.052154 2.723681 37 H 7.539815 8.015669 2.086601 3.302821 4.480530 38 H 8.761321 8.752305 2.484189 3.282024 6.581238 39 H 8.456770 8.223334 3.303103 2.889863 5.921669 40 H 8.366768 7.359463 5.354294 3.605299 7.902328 41 H 9.827453 8.870660 7.090571 5.326165 7.349588 11 12 13 14 15 11 O 0.000000 12 N 10.587689 0.000000 13 N 8.262548 4.629235 0.000000 14 N 9.410607 3.065026 2.264762 0.000000 15 N 9.525054 2.325508 4.045357 3.715630 0.000000 16 N 8.256373 4.173293 2.463600 3.592678 2.415700 17 C 5.752874 7.368654 4.051338 6.022087 5.676789 18 C 7.796793 6.057302 1.454231 3.646233 5.212794 19 C 6.184141 7.562924 3.475366 5.627644 6.193939 20 C 7.659666 7.934275 3.665916 5.930032 6.533720 21 C 8.475264 6.725650 2.513574 4.703679 5.504252 22 C 9.674247 1.355581 3.528184 2.555365 1.345571 23 C 8.415333 3.651935 1.386570 2.301200 2.682247 24 C 9.129035 2.421631 2.208405 1.384700 2.374499 25 C 8.883698 4.277031 1.385411 1.308110 4.431043 26 C 8.842722 3.541268 3.567708 4.026735 1.340264 27 H 1.830484 9.860606 7.652940 8.960090 8.475829 28 H 2.888146 8.764040 6.859869 7.457382 8.276855 29 H 3.418016 10.858378 7.453201 8.789370 10.080584 30 H 7.800097 9.697555 5.196399 7.394101 8.433949 31 H 10.960032 1.009367 5.509808 4.059383 2.503297 32 H 10.753756 1.008989 4.726126 2.782978 3.230575 33 H 5.998206 8.281867 5.006004 7.037318 6.440886 34 H 6.472742 6.490827 3.593908 5.439201 4.670504 35 H 8.241936 6.597307 2.043109 3.847956 6.058979 36 H 5.630966 8.482061 4.342891 6.420006 7.192280 37 H 7.982629 8.425907 4.471426 6.711719 6.793397 38 H 9.464984 7.168015 3.056862 5.037514 6.117858 39 H 8.673443 6.184441 2.604850 4.634455 4.715416 40 H 9.098628 5.189508 2.147394 2.125049 5.510123 41 H 8.966919 4.380752 4.489554 5.113876 2.056442 16 17 18 19 20 16 N 0.000000 17 C 3.508745 0.000000 18 C 3.151375 3.357561 0.000000 19 C 3.886158 1.526822 2.353092 0.000000 20 C 4.128138 2.562304 2.390144 1.545025 0.000000 21 C 3.220053 3.229874 1.537536 2.389335 1.525004 22 C 2.818677 6.059933 4.895831 6.285063 6.638407 23 C 1.342556 4.079394 2.565178 4.016633 4.285514 24 C 2.442967 5.368920 3.638110 5.296560 5.617819 25 C 3.524842 5.314347 2.520894 4.654876 4.889546 26 C 1.337970 4.501917 4.453103 5.119678 5.409199 27 H 7.173082 4.596139 7.214568 5.413012 6.827750 28 H 7.354412 5.888676 6.740768 5.981958 7.495565 29 H 8.378195 5.780942 6.636665 5.320874 6.558753 30 H 6.043142 3.865831 3.755371 2.661063 1.957520 31 H 4.713254 7.901408 6.907095 8.250824 8.660481 32 H 4.769528 7.803881 6.176078 7.841668 8.241551 33 H 4.278615 1.094498 4.202266 2.161338 2.788924 34 H 2.520507 1.091826 3.234514 2.169950 2.861589 35 H 4.161237 4.263025 1.096104 3.022098 2.914443 36 H 4.939747 2.149410 3.140535 1.096250 2.179259 37 H 4.398129 2.653748 3.350348 2.208954 1.099181 38 H 3.998272 4.278922 2.198959 3.338890 2.178169 39 H 2.433929 3.141897 2.170407 2.826859 2.165045 40 H 4.513170 5.842625 2.784157 4.942922 5.127194 41 H 2.059351 4.593378 5.180299 5.462311 5.722115 21 22 23 24 25 21 C 0.000000 22 C 5.474610 0.000000 23 C 3.151924 2.385737 0.000000 24 C 4.411921 1.410538 1.398481 0.000000 25 C 3.727378 3.512014 2.206276 2.116813 0.000000 26 C 4.516356 2.304521 2.218102 2.662294 4.354742 27 H 7.649074 8.847296 7.592858 8.433152 8.486732 28 H 7.855385 8.070189 7.101084 7.457837 7.076501 29 H 7.443606 9.900014 8.156454 8.927094 7.905779 30 H 3.223460 8.442653 6.059981 7.314544 6.203839 31 H 7.500305 2.034980 4.418526 3.312766 5.252078 32 H 7.011184 2.046356 3.999148 2.625588 4.082609 33 H 3.748564 6.954029 5.004751 6.332511 6.313119 34 H 3.033373 5.161139 3.310846 4.605185 4.899235 35 H 2.188899 5.559758 3.377478 4.201449 2.563055 36 H 3.294146 7.239504 5.001884 6.214513 5.382879 37 H 2.194281 7.093577 4.844235 6.225521 5.771486 38 H 1.092201 5.995607 3.799213 4.903966 4.035077 39 H 1.091998 4.887981 2.724553 4.040954 3.913124 40 H 4.075200 4.546209 3.234388 3.174119 1.083000 41 H 5.013260 3.266142 3.206926 3.749886 5.390807 26 27 28 29 30 26 C 0.000000 27 H 7.670111 0.000000 28 H 7.914630 3.829063 0.000000 29 H 9.355495 4.478876 3.611399 0.000000 30 H 7.337875 7.254732 7.910964 6.046457 0.000000 31 H 3.834917 10.164687 9.212633 11.499032 10.471472 32 H 4.344021 10.187174 8.712324 10.826097 9.902774 33 H 5.187091 4.694809 6.595764 6.142584 3.827602 34 H 3.448598 5.230596 6.351546 6.692600 4.528950 35 H 5.424976 7.864542 7.029593 6.643062 3.776793 36 H 6.146811 5.062675 5.662427 4.427018 2.383959 37 H 5.563449 6.956958 8.138121 7.169630 2.336034 38 H 5.223199 8.692533 8.788274 8.188389 3.427022 39 H 3.640451 7.662438 8.111083 8.052884 4.060330 40 H 5.418340 8.884221 7.196898 7.729399 6.141723 41 H 1.087936 7.622611 8.350137 9.755677 7.650126 31 32 33 34 35 31 H 0.000000 32 H 1.739849 0.000000 33 H 8.768194 8.775617 0.000000 34 H 6.981742 7.009214 1.795274 0.000000 35 H 7.513686 6.567401 5.059505 4.279332 0.000000 36 H 9.177751 8.701185 2.517377 3.061186 3.539942 37 H 9.074806 8.839610 2.471048 2.902061 3.963523 38 H 7.981909 7.400738 4.694606 4.091214 2.403846 39 H 6.871431 6.608480 3.625019 2.606504 3.043353 40 H 6.181416 4.852764 6.822041 5.593110 2.377217 41 H 4.483265 5.261389 5.087913 3.515811 6.211686 36 37 38 39 40 36 H 0.000000 37 H 2.771775 0.000000 38 H 4.104872 2.721486 0.000000 39 H 3.869096 2.415061 1.783350 0.000000 40 H 5.510055 6.108178 4.226099 4.506932 0.000000 41 H 6.470572 5.674775 5.743347 4.037687 6.438531 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.681023 0.128734 -1.190485 2 15 0 -4.224935 -1.332136 0.809119 3 8 0 -2.897412 -0.537667 0.332652 4 8 0 -1.099986 0.032620 -1.331784 5 8 0 -3.176916 -1.031578 -2.158036 6 8 0 -5.091034 -0.311020 1.672975 7 8 0 -3.646816 -2.314353 1.940561 8 8 0 0.294663 4.186176 0.823127 9 8 0 0.503179 1.135510 0.867775 10 8 0 -3.274473 1.477178 -1.291116 11 8 0 -4.964044 -1.936163 -0.325460 12 7 0 5.565713 -2.977222 0.048131 13 7 0 2.779065 0.562419 1.113657 14 7 0 4.124335 -1.055361 1.951619 15 7 0 4.466334 -1.848494 -1.662227 16 7 0 2.997266 0.031111 -1.282053 17 6 0 -0.294819 1.234882 -1.438278 18 6 0 1.804591 1.641237 1.150268 19 6 0 -0.164252 1.956702 -0.099205 20 6 0 0.664321 3.257492 -0.191480 21 6 0 2.070452 2.768153 0.138638 22 6 0 4.709944 -2.003391 -0.347988 23 6 0 3.252466 -0.151465 0.023319 24 6 0 4.085432 -1.133017 0.569646 25 6 0 3.333748 -0.049890 2.225757 26 6 0 3.643640 -0.860785 -2.041584 27 1 0 -3.999379 -1.460494 -1.806620 28 1 0 -3.064784 -3.000879 1.572059 29 1 0 -4.567646 0.197826 2.314955 30 1 0 -0.619433 4.466896 0.657757 31 1 0 5.854987 -3.660851 -0.635823 32 1 0 5.628115 -3.207452 1.028518 33 1 0 -0.744300 1.901928 -2.180533 34 1 0 0.678049 0.880516 -1.784743 35 1 0 1.819827 2.017756 2.179562 36 1 0 -1.166801 2.176620 0.285887 37 1 0 0.603267 3.719374 -1.187038 38 1 0 2.685822 3.566966 0.558305 39 1 0 2.555422 2.365401 -0.753021 40 1 0 3.107612 0.312412 3.220990 41 1 0 3.479176 -0.777283 -3.113770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2653788 0.0958179 0.0863281 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2922.3359420243 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74590986 A.U. after 16 cycles Convg = 0.6422D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000641742 RMS 0.000074451 Step number 46 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.93D+00 RLast= 7.82D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00228 0.00256 0.00349 0.00404 0.00442 Eigenvalues --- 0.00503 0.00784 0.01140 0.01360 0.01478 Eigenvalues --- 0.02103 0.02199 0.02227 0.02338 0.02363 Eigenvalues --- 0.02402 0.02886 0.03058 0.03078 0.03317 Eigenvalues --- 0.03653 0.04189 0.04338 0.04827 0.05044 Eigenvalues --- 0.05064 0.05211 0.05348 0.05432 0.05546 Eigenvalues --- 0.05706 0.05981 0.06158 0.06325 0.06687 Eigenvalues --- 0.06967 0.07592 0.08100 0.09333 0.11689 Eigenvalues --- 0.12127 0.14178 0.14447 0.14780 0.15089 Eigenvalues --- 0.15527 0.15869 0.15941 0.15968 0.16003 Eigenvalues --- 0.16005 0.16048 0.16279 0.16447 0.16766 Eigenvalues --- 0.17154 0.17446 0.18706 0.19838 0.20264 Eigenvalues --- 0.21179 0.22357 0.23390 0.23690 0.23857 Eigenvalues --- 0.24038 0.24832 0.24974 0.25018 0.25068 Eigenvalues --- 0.25336 0.25617 0.26258 0.27788 0.28076 Eigenvalues --- 0.29761 0.32245 0.33903 0.34240 0.34267 Eigenvalues --- 0.34352 0.34484 0.34564 0.34658 0.38105 Eigenvalues --- 0.38762 0.39753 0.41396 0.42476 0.43373 Eigenvalues --- 0.44039 0.44465 0.47809 0.50233 0.50777 Eigenvalues --- 0.51094 0.51294 0.52166 0.53299 0.53528 Eigenvalues --- 0.55847 0.56429 0.60053 0.61101 0.61992 Eigenvalues --- 0.64090 0.65811 0.76483 0.77231 0.77680 Eigenvalues --- 0.89854 0.90645 0.93421 0.98358 0.99735 Eigenvalues --- 1.01111 1.105991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.471 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.08675 -1.78831 -0.27965 1.52551 -0.37048 DIIS coeff's: -0.19782 0.01694 0.07472 -0.07561 0.07811 DIIS coeff's: -0.19721 0.12706 Cosine: 0.562 > 0.500 Length: 2.552 GDIIS step was calculated using 12 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.01181918 RMS(Int)= 0.00003943 Iteration 2 RMS(Cart)= 0.00010361 RMS(Int)= 0.00001886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16824 -0.00040 0.00016 -0.00021 -0.00006 3.16819 R2 3.00513 0.00064 0.00149 0.00030 0.00180 3.00692 R3 3.00483 -0.00017 -0.00094 -0.00021 -0.00116 3.00368 R4 2.79054 -0.00007 -0.00013 -0.00004 -0.00016 2.79038 R5 3.05909 0.00030 -0.00059 0.00010 -0.00049 3.05860 R6 3.01117 0.00020 0.00041 0.00001 0.00042 3.01158 R7 3.03484 -0.00027 -0.00042 -0.00019 -0.00061 3.03423 R8 2.80190 0.00006 0.00023 0.00002 0.00025 2.80215 R9 2.74178 0.00029 0.00112 -0.00001 0.00112 2.74290 R10 1.87446 0.00000 0.00004 0.00019 0.00023 1.87469 R11 1.83702 0.00003 -0.00007 0.00005 -0.00002 1.83700 R12 1.83787 0.00005 -0.00009 0.00007 -0.00002 1.83785 R13 2.69147 -0.00002 -0.00012 0.00018 0.00006 2.69153 R14 1.83384 0.00001 0.00004 -0.00000 0.00003 1.83387 R15 2.69194 -0.00011 -0.00055 -0.00001 -0.00056 2.69138 R16 2.70889 0.00010 0.00112 -0.00005 0.00106 2.70995 R17 2.56168 -0.00010 0.00003 -0.00003 -0.00000 2.56167 R18 1.90743 -0.00002 -0.00017 0.00008 -0.00009 1.90733 R19 1.90671 -0.00003 -0.00019 0.00008 -0.00011 1.90661 R20 2.74810 0.00006 0.00020 -0.00013 0.00007 2.74817 R21 2.62024 0.00003 -0.00022 0.00013 -0.00010 2.62014 R22 2.61805 -0.00003 -0.00010 -0.00002 -0.00012 2.61793 R23 2.61670 0.00001 -0.00010 0.00006 -0.00004 2.61667 R24 2.47197 0.00001 0.00005 0.00001 0.00006 2.47203 R25 2.54276 0.00001 -0.00014 0.00011 -0.00003 2.54273 R26 2.53273 -0.00000 0.00009 -0.00000 0.00009 2.53282 R27 2.53706 0.00003 -0.00004 0.00012 0.00008 2.53714 R28 2.52840 0.00001 -0.00011 0.00009 -0.00002 2.52837 R29 2.88528 -0.00012 -0.00060 0.00005 -0.00055 2.88473 R30 2.06830 -0.00004 -0.00020 0.00007 -0.00013 2.06817 R31 2.06325 -0.00005 -0.00008 -0.00006 -0.00013 2.06312 R32 2.90552 0.00004 0.00007 -0.00012 -0.00005 2.90547 R33 2.07134 0.00001 0.00014 -0.00002 0.00011 2.07145 R34 2.91967 -0.00001 -0.00027 0.00015 -0.00012 2.91956 R35 2.07161 0.00006 0.00003 -0.00006 -0.00003 2.07158 R36 2.88184 0.00002 -0.00015 0.00012 -0.00002 2.88182 R37 2.07715 0.00003 0.00008 0.00004 0.00013 2.07728 R38 2.06396 0.00000 -0.00002 0.00002 -0.00001 2.06395 R39 2.06358 0.00002 0.00015 -0.00002 0.00013 2.06371 R40 2.66553 0.00001 -0.00003 0.00005 0.00002 2.66555 R41 2.64275 -0.00002 0.00006 -0.00004 0.00002 2.64276 R42 2.04657 0.00001 -0.00007 0.00007 -0.00001 2.04657 R43 2.05590 0.00001 -0.00010 0.00008 -0.00002 2.05588 A1 1.75689 -0.00004 -0.00027 0.00026 -0.00000 1.75689 A2 1.79518 0.00001 0.00056 0.00024 0.00080 1.79598 A3 1.95304 0.00004 -0.00014 -0.00010 -0.00023 1.95281 A4 1.78430 0.00004 0.00062 -0.00047 0.00014 1.78445 A5 2.03609 -0.00001 -0.00042 0.00007 -0.00035 2.03574 A6 2.09387 -0.00004 -0.00026 0.00005 -0.00021 2.09366 A7 1.86586 -0.00002 -0.00059 0.00028 -0.00031 1.86555 A8 1.78474 0.00007 0.00101 -0.00010 0.00092 1.78566 A9 1.96438 -0.00009 0.00006 -0.00020 -0.00014 1.96424 A10 1.77792 -0.00001 0.00021 -0.00010 0.00011 1.77804 A11 1.98773 0.00006 -0.00006 -0.00012 -0.00019 1.98754 A12 2.05941 -0.00001 -0.00056 0.00026 -0.00030 2.05911 A13 2.17525 -0.00012 0.00155 0.00146 0.00301 2.17826 A14 2.10386 -0.00021 -0.00132 0.00003 -0.00128 2.10258 A15 1.93751 0.00002 0.00179 0.00075 0.00254 1.94005 A16 1.98320 -0.00001 0.00015 0.00002 0.00017 1.98337 A17 1.96083 0.00008 0.00034 0.00040 0.00075 1.96157 A18 1.88778 0.00001 0.00008 -0.00003 0.00006 1.88784 A19 1.93452 -0.00001 -0.00037 0.00007 -0.00031 1.93422 A20 2.05948 -0.00001 -0.00038 0.00011 -0.00011 2.05937 A21 2.07933 0.00000 -0.00022 0.00009 0.00003 2.07935 A22 2.07846 -0.00000 0.00002 -0.00006 0.00012 2.07858 A23 2.25303 -0.00005 -0.00078 -0.00027 -0.00105 2.25198 A24 2.18457 0.00004 0.00047 0.00025 0.00072 2.18528 A25 1.84105 0.00001 0.00012 0.00000 0.00012 1.84117 A26 1.80831 0.00000 0.00006 -0.00002 0.00005 1.80835 A27 2.06283 0.00000 0.00003 0.00002 0.00005 2.06288 A28 1.94923 -0.00000 -0.00015 0.00010 -0.00005 1.94918 A29 1.95501 -0.00005 0.00031 0.00023 0.00053 1.95554 A30 1.90381 0.00005 0.00002 -0.00055 -0.00052 1.90329 A31 1.82227 -0.00001 -0.00087 -0.00005 -0.00092 1.82135 A32 1.91960 -0.00007 0.00079 0.00005 0.00085 1.92044 A33 1.93430 0.00003 -0.00066 -0.00000 -0.00067 1.93363 A34 1.92680 0.00006 0.00034 0.00031 0.00065 1.92745 A35 1.92179 -0.00001 -0.00062 0.00017 -0.00045 1.92133 A36 1.86262 0.00003 0.00018 -0.00029 -0.00011 1.86250 A37 1.89745 0.00001 0.00113 -0.00017 0.00097 1.89842 A38 1.99467 -0.00000 -0.00061 0.00037 -0.00023 1.99444 A39 1.84331 -0.00001 -0.00006 0.00033 0.00027 1.84359 A40 1.94301 -0.00001 0.00005 -0.00043 -0.00038 1.94263 A41 1.93971 -0.00002 -0.00118 -0.00008 -0.00127 1.93845 A42 1.84720 -0.00000 -0.00001 0.00008 0.00007 1.84727 A43 1.87944 -0.00000 -0.00058 0.00050 -0.00008 1.87936 A44 1.97307 0.00003 0.00073 -0.00009 0.00064 1.97370 A45 1.90151 -0.00000 0.00083 -0.00016 0.00067 1.90218 A46 1.92040 -0.00000 0.00012 -0.00021 -0.00009 1.92031 A47 1.94683 0.00002 -0.00011 0.00012 0.00001 1.94684 A48 1.86955 -0.00001 0.00003 -0.00019 -0.00015 1.86940 A49 1.93564 -0.00001 -0.00002 -0.00010 -0.00012 1.93552 A50 1.78380 -0.00001 0.00024 -0.00018 0.00006 1.78386 A51 1.95852 0.00001 -0.00002 0.00017 0.00015 1.95867 A52 1.96288 0.00000 -0.00010 0.00016 0.00007 1.96294 A53 1.79074 -0.00001 -0.00055 -0.00019 -0.00075 1.78999 A54 1.96131 0.00001 0.00020 0.00006 0.00026 1.96157 A55 1.92167 -0.00000 0.00005 -0.00033 -0.00029 1.92138 A56 1.94765 -0.00001 0.00027 0.00008 0.00035 1.94800 A57 1.92953 0.00001 -0.00014 0.00022 0.00008 1.92961 A58 1.91057 0.00000 0.00014 0.00014 0.00028 1.91085 A59 2.07419 0.00000 -0.00000 0.00003 0.00002 2.07421 A60 2.13256 0.00000 0.00002 -0.00005 -0.00003 2.13253 A61 2.07626 -0.00001 -0.00002 0.00003 0.00001 2.07627 A62 2.25191 0.00002 -0.00014 0.00008 -0.00006 2.25186 A63 1.83126 -0.00001 0.00000 -0.00004 -0.00004 1.83122 A64 2.20000 -0.00001 0.00014 -0.00005 0.00009 2.20009 A65 2.30695 -0.00002 0.00014 -0.00004 0.00010 2.30705 A66 1.94686 0.00000 -0.00007 0.00003 -0.00003 1.94683 A67 2.02935 0.00001 -0.00007 0.00000 -0.00007 2.02929 A68 1.99706 -0.00000 -0.00012 0.00001 -0.00010 1.99695 A69 2.10159 0.00000 0.00013 -0.00004 0.00009 2.10167 A70 2.18453 0.00000 -0.00002 0.00003 0.00001 2.18454 A71 2.24864 0.00000 0.00007 -0.00010 -0.00003 2.24861 A72 2.01341 -0.00001 -0.00003 -0.00002 -0.00005 2.01337 A73 2.02113 0.00000 -0.00005 0.00013 0.00008 2.02121 D1 -2.63401 0.00008 0.01039 0.00362 0.01400 -2.62001 D2 -0.79592 0.00012 0.01110 0.00326 0.01436 -0.78156 D3 1.47458 0.00010 0.01112 0.00342 0.01454 1.48912 D4 -2.02803 -0.00001 0.00392 0.00250 0.00642 -2.02161 D5 2.40837 -0.00002 0.00324 0.00230 0.00554 2.41391 D6 0.08871 0.00001 0.00337 0.00259 0.00596 0.09467 D7 0.72614 -0.00000 -0.01386 -0.00213 -0.01598 0.71016 D8 2.54308 -0.00004 -0.01379 -0.00192 -0.01571 2.52737 D9 -1.45513 -0.00004 -0.01399 -0.00223 -0.01623 -1.47135 D10 -1.75306 -0.00001 0.00093 -0.00268 -0.00175 -1.75481 D11 2.66929 -0.00001 0.00050 -0.00263 -0.00213 2.66716 D12 0.44201 0.00000 0.00046 -0.00277 -0.00232 0.43969 D13 -0.78414 -0.00015 -0.01004 -0.00329 -0.01333 -0.79747 D14 1.08153 -0.00009 -0.00904 -0.00334 -0.01239 1.06915 D15 -2.96509 -0.00006 -0.00963 -0.00316 -0.01279 -2.97788 D16 -1.18920 0.00007 -0.00681 -0.00108 -0.00789 -1.19709 D17 -3.11729 0.00007 -0.00655 -0.00132 -0.00787 -3.12516 D18 0.97593 0.00000 -0.00627 -0.00125 -0.00753 0.96840 D19 1.30212 -0.00005 -0.00943 -0.00137 -0.01079 1.29133 D20 -0.82719 0.00003 -0.01065 -0.00120 -0.01185 -0.83905 D21 -2.88687 -0.00006 -0.01059 -0.00128 -0.01188 -2.89874 D22 -1.14394 0.00008 0.00657 0.00269 0.00926 -1.13468 D23 -3.08237 0.00009 0.00632 0.00294 0.00927 -3.07310 D24 1.05289 0.00010 0.00644 0.00293 0.00937 1.06225 D25 -2.31997 -0.00004 -0.00222 -0.00294 -0.00516 -2.32513 D26 -0.14592 -0.00003 -0.00323 -0.00257 -0.00580 -0.15172 D27 1.95160 -0.00002 -0.00246 -0.00333 -0.00579 1.94581 D28 1.91189 0.00004 0.00281 0.00187 0.00468 1.91657 D29 -0.23647 0.00002 0.00262 0.00198 0.00460 -0.23187 D30 -2.28993 0.00003 0.00276 0.00194 0.00471 -2.28522 D31 -0.19708 -0.00001 0.00010 0.00029 0.00036 -0.19672 D32 2.96438 0.00000 0.00030 0.00015 0.00042 2.96480 D33 -2.95349 0.00001 0.00030 -0.00009 0.00024 -2.95325 D34 0.20797 0.00002 0.00050 -0.00022 0.00030 0.20826 D35 1.23001 -0.00002 -0.00395 -0.00220 -0.00615 1.22386 D36 -0.86593 -0.00005 -0.00331 -0.00220 -0.00551 -0.87144 D37 -3.00762 -0.00002 -0.00296 -0.00213 -0.00508 -3.01270 D38 -1.79414 -0.00000 -0.00151 -0.00201 -0.00352 -1.79766 D39 2.39310 -0.00003 -0.00087 -0.00200 -0.00288 2.39022 D40 0.25142 -0.00000 -0.00052 -0.00193 -0.00245 0.24896 D41 0.08509 0.00003 0.00223 0.00068 0.00291 0.08800 D42 -3.06164 0.00003 0.00217 -0.00004 0.00212 -3.05952 D43 3.12713 0.00001 0.00020 0.00053 0.00073 3.12786 D44 -0.01961 0.00001 0.00013 -0.00019 -0.00006 -0.01967 D45 3.06845 -0.00002 -0.00184 -0.00014 -0.00198 3.06647 D46 -0.07933 -0.00003 -0.00206 -0.00032 -0.00238 -0.08171 D47 0.02137 0.00000 0.00018 0.00004 0.00022 0.02159 D48 -3.12641 -0.00000 -0.00004 -0.00014 -0.00018 -3.12659 D49 -3.13425 -0.00000 0.00005 -0.00042 -0.00037 -3.13463 D50 -0.00083 0.00002 0.00049 -0.00026 0.00023 -0.00061 D51 -0.01277 -0.00001 -0.00041 0.00014 -0.00027 -0.01304 D52 3.13535 -0.00001 -0.00017 0.00032 0.00015 3.13550 D53 -3.11361 0.00001 0.00030 -0.00010 0.00020 -3.11341 D54 0.00877 -0.00000 0.00011 0.00003 0.00014 0.00891 D55 -0.00309 0.00001 -0.00015 0.00024 0.00009 -0.00300 D56 3.14153 -0.00002 0.00011 -0.00055 -0.00044 3.14109 D57 3.13914 0.00001 -0.00002 -0.00038 -0.00040 3.13874 D58 0.00369 0.00001 0.00006 0.00048 0.00054 0.00424 D59 -0.00315 -0.00002 0.00006 -0.00048 -0.00041 -0.00357 D60 3.13539 0.00001 -0.00020 0.00032 0.00012 3.13552 D61 1.08860 -0.00001 -0.00125 0.00083 -0.00041 1.08819 D62 -3.12033 -0.00001 -0.00159 0.00081 -0.00077 -3.12110 D63 -0.97952 -0.00000 -0.00034 0.00036 0.00003 -0.97949 D64 -3.07433 -0.00003 -0.00043 0.00032 -0.00011 -3.07445 D65 -1.00007 -0.00003 -0.00077 0.00030 -0.00048 -1.00055 D66 1.14074 -0.00002 0.00047 -0.00015 0.00032 1.14106 D67 -0.93887 0.00002 0.00009 0.00075 0.00083 -0.93803 D68 1.13539 0.00002 -0.00026 0.00073 0.00047 1.13586 D69 -3.00698 0.00003 0.00099 0.00029 0.00127 -3.00571 D70 0.46799 0.00003 0.00246 0.00208 0.00455 0.47254 D71 2.56217 0.00001 0.00254 0.00210 0.00464 2.56681 D72 -1.58634 0.00002 0.00290 0.00208 0.00498 -1.58137 D73 2.59670 0.00003 0.00142 0.00232 0.00374 2.60044 D74 -1.59231 0.00001 0.00150 0.00233 0.00383 -1.58848 D75 0.54236 0.00002 0.00186 0.00231 0.00417 0.54653 D76 -1.59998 0.00001 0.00096 0.00270 0.00366 -1.59632 D77 0.49420 -0.00001 0.00104 0.00271 0.00375 0.49795 D78 2.62887 -0.00000 0.00139 0.00269 0.00408 2.63295 D79 -1.47411 0.00000 -0.00097 -0.00036 -0.00133 -1.47544 D80 0.51822 -0.00001 -0.00086 -0.00062 -0.00147 0.51674 D81 2.62493 -0.00001 -0.00084 -0.00045 -0.00129 2.62364 D82 2.68199 0.00001 0.00007 -0.00026 -0.00019 2.68180 D83 -1.60887 0.00000 0.00018 -0.00051 -0.00033 -1.60921 D84 0.49783 0.00000 0.00020 -0.00035 -0.00015 0.49769 D85 0.55173 -0.00001 -0.00159 0.00016 -0.00143 0.55030 D86 2.54405 -0.00001 -0.00148 -0.00009 -0.00157 2.54248 D87 -1.63242 -0.00001 -0.00146 0.00007 -0.00139 -1.63381 D88 1.46348 0.00000 -0.00092 -0.00089 -0.00181 1.46167 D89 -0.64015 0.00001 -0.00096 -0.00089 -0.00185 -0.64199 D90 -2.77094 0.00000 -0.00123 -0.00128 -0.00251 -2.77345 D91 -0.58503 -0.00001 -0.00092 -0.00087 -0.00179 -0.58682 D92 -2.68866 -0.00000 -0.00096 -0.00086 -0.00182 -2.69048 D93 1.46373 -0.00001 -0.00123 -0.00126 -0.00248 1.46124 D94 -2.68872 -0.00001 -0.00099 -0.00104 -0.00203 -2.69074 D95 1.49084 -0.00000 -0.00103 -0.00103 -0.00206 1.48877 D96 -0.63996 -0.00001 -0.00130 -0.00143 -0.00272 -0.64268 D97 -0.03644 0.00001 0.00026 0.00029 0.00055 -0.03589 D98 3.11363 -0.00001 -0.00020 0.00012 -0.00008 3.11355 D99 3.12504 0.00002 0.00046 0.00015 0.00061 3.12565 D100 -0.00808 -0.00000 -0.00001 -0.00001 -0.00002 -0.00809 D101 0.01334 -0.00002 -0.00039 0.00029 -0.00010 0.01324 D102 -3.13501 -0.00000 -0.00002 0.00042 0.00039 -3.13461 D103 -3.13319 -0.00002 -0.00045 -0.00041 -0.00086 -3.13405 D104 0.00165 -0.00001 -0.00008 -0.00028 -0.00036 0.00128 Item Value Threshold Converged? Maximum Force 0.000642 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.054128 0.010000 NO RMS Displacement 0.011882 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.920299 0.000000 3 O 1.676532 1.618540 0.000000 4 O 1.591196 4.024276 2.515911 0.000000 5 O 1.589478 3.158688 2.554848 2.476055 0.000000 6 O 3.771052 1.593661 2.580326 5.011291 4.336660 7 O 4.087985 1.605644 2.511166 4.759585 4.322301 8 O 5.413205 7.125876 5.711659 4.883505 6.934872 9 O 3.914044 5.315153 3.811740 2.936146 5.228021 10 O 1.476603 3.643378 2.614738 2.611367 2.655343 11 O 3.200502 1.482834 2.580441 4.447150 2.710253 12 N 8.899646 9.927782 8.798838 7.446631 9.234441 13 N 5.939292 7.239057 5.819970 4.620875 6.983168 14 N 7.587367 8.403432 7.210126 6.272174 8.384848 15 N 7.431514 9.025481 7.727952 5.885301 7.712415 16 N 5.678783 7.620719 6.124924 4.096956 6.331944 17 C 2.642144 5.202269 3.609924 1.451478 3.738732 18 C 5.273810 6.710690 5.230038 4.146911 6.547604 19 C 3.290661 5.296188 3.716171 2.469883 4.712724 20 C 4.684268 6.773794 5.222190 3.849690 6.082779 21 C 5.591274 7.529449 5.958190 4.438897 6.873604 22 C 7.738600 9.006904 7.763303 6.237428 8.159231 23 C 6.061020 7.586557 6.155076 4.564948 6.851561 24 C 7.103629 8.288837 6.997584 5.648990 7.765526 25 C 6.917096 7.770463 6.516097 5.691956 7.914335 26 C 6.458083 8.360353 6.953367 4.877506 6.831917 27 H 2.156108 2.622184 2.573871 3.293360 0.992044 28 H 4.196039 2.171074 2.767466 4.632436 4.226490 29 H 3.991147 2.174188 2.699107 5.047599 4.843734 30 H 5.135531 6.820951 5.493491 4.880668 6.675442 31 H 9.357428 10.417038 9.330571 7.908755 9.540602 32 H 9.225235 10.001708 8.947152 7.836970 9.623152 33 H 2.810020 5.618788 4.113109 2.083645 3.814558 34 H 3.494485 5.965681 4.386122 2.021018 4.324997 35 H 5.920767 7.020680 5.654040 4.979790 7.279084 36 H 2.936222 4.679465 3.211195 2.687886 4.499043 37 H 4.866009 7.266901 5.712681 4.065244 6.150466 38 H 6.604962 8.461537 6.921009 5.514217 7.930366 39 H 5.707764 7.865742 6.260274 4.373854 6.811642 40 H 7.277528 7.867288 6.703817 6.213646 8.383842 41 H 6.517743 8.644203 7.241139 4.976369 6.737998 6 7 8 9 10 6 O 0.000000 7 O 2.484124 0.000000 8 O 7.069063 7.668020 0.000000 9 O 5.823632 5.475430 3.059293 0.000000 10 O 3.919961 5.000677 4.943828 4.353105 0.000000 11 O 2.579086 2.647798 8.148261 6.365846 3.944098 12 N 11.079901 9.382764 8.926316 6.570260 9.988875 13 N 7.921142 7.052225 4.401155 2.359189 6.571458 14 N 9.225363 7.828932 6.586092 4.368571 8.460917 15 N 10.220117 8.848858 7.746180 5.563002 8.434805 16 N 8.605110 7.713256 5.386054 3.466783 6.435905 17 C 5.927355 5.928302 3.764572 2.441399 2.992529 18 C 7.171829 6.749555 2.975059 1.424214 5.627061 19 C 5.706186 5.861690 2.455965 1.434046 3.356122 20 C 7.026080 7.344695 1.424295 2.377592 4.453381 21 C 7.939930 7.834177 2.373220 2.377353 5.674694 22 C 10.127224 8.626548 7.691973 5.383469 8.760512 23 C 8.489098 7.441530 5.310020 3.146741 6.851110 24 C 9.257126 7.898217 6.535271 4.247617 8.024796 25 C 8.425156 7.304033 5.395471 3.357139 7.633052 26 C 9.493179 8.396808 6.701419 4.716952 7.342786 27 H 3.814089 3.856438 7.559884 5.832508 3.076721 28 H 3.369529 0.972547 7.954534 5.483113 5.326259 29 H 0.972098 2.696297 6.471802 5.352953 4.054959 30 H 6.621444 7.519174 0.970443 3.517687 4.433360 31 H 11.653132 9.891728 9.726560 7.337932 10.497634 32 H 11.095084 9.315544 9.117106 6.717006 10.322308 33 H 6.228786 6.569836 3.915161 3.381576 2.720162 34 H 6.831896 6.526698 4.227780 2.668207 4.028722 35 H 7.290931 6.943829 2.972589 2.057838 6.171848 36 H 4.852303 5.381504 2.541676 2.052571 2.710877 37 H 7.548299 8.005460 2.086593 3.303161 4.478890 38 H 8.756550 8.726708 2.484962 3.282846 6.574110 39 H 8.451777 8.197252 3.303500 2.886966 5.917484 40 H 8.344791 7.321439 5.349780 3.609199 7.893763 41 H 9.816448 8.837676 7.092665 5.319028 7.353797 11 12 13 14 15 11 O 0.000000 12 N 10.558224 0.000000 13 N 8.241523 4.629155 0.000000 14 N 9.383525 3.065090 2.264660 0.000000 15 N 9.500245 2.325510 4.045242 3.715644 0.000000 16 N 8.237072 4.173344 2.463557 3.592718 2.415713 17 C 5.751192 7.373650 4.056067 6.027994 5.680002 18 C 7.778251 6.056945 1.454267 3.646391 5.211911 19 C 6.177708 7.564016 3.477187 5.629766 6.193923 20 C 7.656190 7.935535 3.666279 5.930252 6.535641 21 C 8.464765 6.726108 2.513391 4.703293 5.505287 22 C 9.646987 1.355579 3.528106 2.555418 1.345556 23 C 8.392690 3.651900 1.386519 2.301167 2.682181 24 C 9.102637 2.421619 2.208341 1.384681 2.374503 25 C 8.859422 4.277122 1.385347 1.308143 4.431069 26 C 8.821551 3.541332 3.567632 4.026787 1.340311 27 H 1.823305 9.856081 7.645790 8.952653 8.473350 28 H 2.885699 8.718037 6.825011 7.415506 8.234810 29 H 3.419010 10.837177 7.440793 8.768039 10.067214 30 H 7.794767 9.694151 5.191476 7.388028 8.433052 31 H 10.930575 1.009317 5.509675 4.059456 2.503160 32 H 10.722792 1.008934 4.726118 2.783155 3.230516 33 H 6.004972 8.288104 5.010901 7.043365 6.446187 34 H 6.467345 6.496999 3.599396 5.446118 4.674858 35 H 8.219596 6.598043 2.043390 3.848822 6.059118 36 H 5.627568 8.481740 4.342950 6.420263 7.191380 37 H 7.985780 8.429614 4.473046 6.713434 6.798276 38 H 9.454915 7.167112 3.055170 5.035124 6.118270 39 H 8.662492 6.185955 2.605428 4.635138 4.717363 40 H 9.075409 5.189604 2.147386 2.125083 5.510149 41 H 8.948751 4.380757 4.489525 5.113924 2.056446 16 17 18 19 20 16 N 0.000000 17 C 3.511029 0.000000 18 C 3.150252 3.358842 0.000000 19 C 3.885753 1.526532 2.353064 0.000000 20 C 4.130159 2.562552 2.389394 1.544963 0.000000 21 C 3.221299 3.230397 1.537507 2.389333 1.524992 22 C 2.818733 6.064464 4.895302 6.285863 6.639838 23 C 1.342598 4.083495 2.564527 4.017402 4.286799 24 C 2.443068 5.373957 3.637805 5.297845 5.618836 25 C 3.524873 5.320029 2.521339 4.657259 4.889291 26 C 1.337958 4.503950 4.452010 5.119078 5.411384 27 H 7.169906 4.597225 7.204440 5.407208 6.825178 28 H 7.318993 5.880732 6.711084 5.969055 7.480894 29 H 8.371470 5.794513 6.628484 5.329749 6.568585 30 H 6.042890 3.863340 3.749751 2.656918 1.957600 31 H 4.713193 7.906147 6.906520 8.251666 8.661905 32 H 4.769585 7.809555 6.175943 7.843231 8.242551 33 H 4.283094 1.094428 4.203856 2.161647 2.790258 34 H 2.523910 1.091756 3.236017 2.169160 2.861579 35 H 4.160902 4.262722 1.096163 3.020257 2.911557 36 H 4.938740 2.149636 3.138864 1.096235 2.179124 37 H 4.402916 2.654449 3.350220 2.209053 1.099247 38 H 3.999180 4.279368 2.199114 3.339377 2.178405 39 H 2.436001 3.141241 2.170225 2.825617 2.165146 40 H 4.513194 5.848546 2.785070 4.945878 5.126275 41 H 2.059384 4.594074 5.179135 5.461207 5.724729 21 22 23 24 25 21 C 0.000000 22 C 5.475258 0.000000 23 C 3.152642 2.385704 0.000000 24 C 4.412297 1.410550 1.398490 0.000000 25 C 3.726620 3.512093 2.206287 2.116863 0.000000 26 C 4.517657 2.304585 2.218087 2.662379 4.354784 27 H 7.644602 8.842880 7.587169 8.427087 8.478542 28 H 7.831534 8.025942 7.062602 7.415105 7.038908 29 H 7.445181 9.882301 8.144167 8.909270 7.887043 30 H 3.223164 8.439905 6.057148 7.310597 6.196951 31 H 7.500803 2.034872 4.418400 3.312695 5.252159 32 H 7.011458 2.046325 3.999135 2.625586 4.082806 33 H 3.749989 6.959935 5.009906 6.338368 6.318582 34 H 3.033647 5.166940 3.316252 4.611503 4.905675 35 H 2.188646 5.560254 3.377603 4.202023 2.563856 36 H 3.293672 7.238999 5.001303 6.214224 5.383282 37 H 2.194368 7.097525 4.847630 6.228608 5.772290 38 H 1.092197 5.995121 3.798936 4.902943 4.032205 39 H 1.092066 4.889656 2.726229 4.042387 3.913365 40 H 4.073885 4.546288 3.234404 3.174159 1.082996 41 H 5.014810 3.266159 3.206949 3.749961 5.390864 26 27 28 29 30 26 C 0.000000 27 H 7.668226 0.000000 28 H 7.876532 3.829659 0.000000 29 H 9.347037 4.474702 3.608753 0.000000 30 H 7.338167 7.245087 7.895405 6.052978 0.000000 31 H 3.834846 10.161372 9.166847 11.478287 10.468594 32 H 4.344050 10.181382 8.665667 10.801831 9.898169 33 H 5.191656 4.701461 6.594278 6.163640 3.827883 34 H 3.451602 5.232675 6.337257 6.701640 4.527159 35 H 5.424800 7.849896 6.997821 6.628333 3.766923 36 H 6.145668 5.055203 5.655551 4.439756 2.377694 37 H 5.568738 6.960181 8.128351 7.185781 2.339356 38 H 5.224259 8.688001 8.763708 8.189803 3.428883 39 H 3.642552 7.659726 8.085320 8.054683 4.061297 40 H 5.418377 8.875270 7.162701 7.709548 6.133204 41 H 1.087927 7.623067 8.315079 9.751100 7.652162 31 32 33 34 35 31 H 0.000000 32 H 1.739821 0.000000 33 H 8.774453 8.782185 0.000000 34 H 6.987602 7.016061 1.795564 0.000000 35 H 7.514171 6.568251 5.059099 4.279979 0.000000 36 H 9.177327 8.701107 2.518467 3.060856 3.535511 37 H 9.078928 8.842837 2.472997 2.902716 3.961099 38 H 7.981166 7.399391 4.695880 4.091205 2.404486 39 H 6.872935 6.609866 3.625768 2.605528 3.043772 40 H 6.181531 4.852998 6.827328 5.599480 2.378212 41 H 4.483129 5.261366 5.091785 3.516887 6.211368 36 37 38 39 40 36 H 0.000000 37 H 2.772316 0.000000 38 H 4.105018 2.721043 0.000000 39 H 3.867919 2.415950 1.783580 0.000000 40 H 5.510984 6.107794 4.222284 4.506610 0.000000 41 H 6.469368 5.680822 5.745028 4.039791 6.438587 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.685302 0.144617 1.190523 2 15 0 4.204305 -1.348690 -0.807178 3 8 0 2.889582 -0.535115 -0.328357 4 8 0 1.104710 0.047755 1.346248 5 8 0 3.191010 -1.004977 2.164758 6 8 0 5.076691 -0.343854 -1.684105 7 8 0 3.608720 -2.333035 -1.927194 8 8 0 -0.289276 4.181602 -0.848458 9 8 0 -0.497453 1.129438 -0.863727 10 8 0 3.277245 1.494831 1.273483 11 8 0 4.943786 -1.952434 0.327484 12 7 0 -5.558359 -2.977441 -0.033610 13 7 0 -2.772416 0.557674 -1.115534 14 7 0 -4.116746 -1.064574 -1.946061 15 7 0 -4.460223 -1.839694 1.671566 16 7 0 -2.991743 0.038612 1.282712 17 6 0 0.299314 1.251579 1.440763 18 6 0 -1.796447 1.635055 -1.155879 19 6 0 0.169469 1.961148 0.095418 20 6 0 -0.659842 3.262271 0.174346 21 6 0 -2.065265 2.769255 -0.153254 22 6 0 -4.703029 -2.001412 0.358016 23 6 0 -3.245851 -0.151040 -0.021907 24 6 0 -4.078215 -1.135601 -0.563739 25 6 0 -3.326308 -0.060222 -2.224855 26 6 0 -3.638117 -0.849706 2.046402 27 1 0 4.002983 -1.447375 1.805403 28 1 0 3.026757 -3.014702 -1.549706 29 1 0 4.556954 0.157938 -2.334530 30 1 0 0.627294 4.457899 -0.689340 31 1 0 -5.848076 -3.657335 0.653798 32 1 0 -5.619988 -3.212865 -1.012755 33 1 0 0.748093 1.924671 2.177864 34 1 0 -0.673809 0.899586 1.788705 35 1 0 -1.807195 2.004790 -2.187748 36 1 0 1.171910 2.177824 -0.291745 37 1 0 -0.600428 3.733685 1.165599 38 1 0 -2.681221 3.564081 -0.579568 39 1 0 -2.550542 2.372252 0.740896 40 1 0 -3.100102 0.297419 -3.221752 41 1 0 -3.474695 -0.760464 3.118277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2646581 0.0961910 0.0865911 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2923.4359087799 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74591995 A.U. after 16 cycles Convg = 0.6385D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000373944 RMS 0.000052095 Step number 47 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.23D+00 RLast= 5.82D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00183 0.00250 0.00339 0.00396 0.00435 Eigenvalues --- 0.00496 0.00740 0.00987 0.01165 0.01491 Eigenvalues --- 0.02104 0.02197 0.02226 0.02338 0.02357 Eigenvalues --- 0.02400 0.02887 0.03058 0.03079 0.03322 Eigenvalues --- 0.03673 0.04224 0.04342 0.04806 0.04950 Eigenvalues --- 0.05060 0.05171 0.05345 0.05430 0.05499 Eigenvalues --- 0.05632 0.05982 0.06188 0.06309 0.06685 Eigenvalues --- 0.06974 0.07597 0.08088 0.09333 0.11715 Eigenvalues --- 0.12233 0.14215 0.14629 0.14810 0.15091 Eigenvalues --- 0.15575 0.15898 0.15950 0.15997 0.16004 Eigenvalues --- 0.16023 0.16053 0.16277 0.16515 0.16761 Eigenvalues --- 0.17366 0.17417 0.18840 0.19777 0.20336 Eigenvalues --- 0.21203 0.22409 0.23366 0.23664 0.23831 Eigenvalues --- 0.24117 0.24855 0.24932 0.25003 0.25059 Eigenvalues --- 0.25278 0.25804 0.26214 0.27741 0.28086 Eigenvalues --- 0.29555 0.32200 0.33895 0.34244 0.34266 Eigenvalues --- 0.34346 0.34369 0.34563 0.34663 0.38076 Eigenvalues --- 0.38921 0.39755 0.41416 0.42364 0.43339 Eigenvalues --- 0.44037 0.44460 0.47521 0.50232 0.50776 Eigenvalues --- 0.51094 0.51314 0.52151 0.53293 0.53565 Eigenvalues --- 0.55913 0.56441 0.59366 0.61101 0.61982 Eigenvalues --- 0.64693 0.69681 0.76149 0.77281 0.78393 Eigenvalues --- 0.83570 0.90630 0.93101 0.98409 0.99776 Eigenvalues --- 1.01061 1.140391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.419 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32246 0.22630 -1.03044 0.31583 0.26779 DIIS coeff's: 0.03980 -0.06388 -0.04855 -0.08162 0.00720 DIIS coeff's: 0.02171 0.06997 -0.04657 Cosine: 0.937 > 0.500 Length: 1.243 GDIIS step was calculated using 13 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.01023920 RMS(Int)= 0.00004163 Iteration 2 RMS(Cart)= 0.00007104 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16819 -0.00024 0.00054 -0.00017 0.00037 3.16856 R2 3.00692 0.00022 0.00076 0.00019 0.00096 3.00788 R3 3.00368 0.00003 -0.00079 -0.00002 -0.00080 3.00287 R4 2.79038 0.00002 -0.00018 0.00003 -0.00014 2.79023 R5 3.05860 0.00032 -0.00047 0.00031 -0.00017 3.05843 R6 3.01158 0.00002 0.00015 0.00012 0.00027 3.01185 R7 3.03423 -0.00015 -0.00024 -0.00011 -0.00035 3.03387 R8 2.80215 -0.00002 0.00019 -0.00004 0.00015 2.80230 R9 2.74290 0.00006 0.00059 -0.00016 0.00043 2.74333 R10 1.87469 0.00010 0.00028 0.00006 0.00034 1.87503 R11 1.83700 0.00005 -0.00004 0.00011 0.00007 1.83707 R12 1.83785 0.00006 0.00003 0.00005 0.00008 1.83792 R13 2.69153 -0.00003 -0.00003 -0.00003 -0.00006 2.69146 R14 1.83387 0.00000 0.00001 0.00001 0.00002 1.83389 R15 2.69138 -0.00002 -0.00032 -0.00002 -0.00034 2.69103 R16 2.70995 -0.00004 0.00060 -0.00036 0.00024 2.71019 R17 2.56167 -0.00007 -0.00045 0.00000 -0.00044 2.56123 R18 1.90733 0.00002 -0.00018 0.00010 -0.00008 1.90725 R19 1.90661 0.00002 -0.00020 0.00010 -0.00010 1.90650 R20 2.74817 0.00002 0.00006 0.00006 0.00013 2.74829 R21 2.62014 0.00005 0.00001 0.00007 0.00008 2.62022 R22 2.61793 -0.00001 -0.00004 0.00000 -0.00004 2.61789 R23 2.61667 0.00003 -0.00002 0.00007 0.00005 2.61672 R24 2.47203 0.00001 -0.00000 0.00003 0.00002 2.47206 R25 2.54273 0.00001 0.00007 -0.00002 0.00005 2.54278 R26 2.53282 -0.00002 0.00000 -0.00004 -0.00004 2.53279 R27 2.53714 -0.00002 0.00009 -0.00007 0.00002 2.53716 R28 2.52837 -0.00000 -0.00001 0.00002 0.00000 2.52838 R29 2.88473 0.00002 -0.00035 0.00009 -0.00025 2.88447 R30 2.06817 -0.00001 -0.00018 0.00006 -0.00011 2.06806 R31 2.06312 -0.00001 -0.00015 0.00011 -0.00004 2.06308 R32 2.90547 0.00000 0.00008 -0.00011 -0.00003 2.90544 R33 2.07145 0.00001 0.00008 -0.00001 0.00007 2.07152 R34 2.91956 -0.00000 -0.00001 -0.00001 -0.00001 2.91955 R35 2.07158 0.00004 0.00020 0.00010 0.00030 2.07188 R36 2.88182 -0.00002 -0.00009 0.00004 -0.00004 2.88177 R37 2.07728 0.00000 0.00006 -0.00002 0.00004 2.07731 R38 2.06395 0.00001 -0.00000 0.00001 0.00001 2.06396 R39 2.06371 -0.00002 0.00007 -0.00010 -0.00003 2.06368 R40 2.66555 0.00002 0.00013 -0.00004 0.00010 2.66565 R41 2.64276 -0.00002 -0.00008 -0.00002 -0.00010 2.64266 R42 2.04657 0.00001 -0.00000 0.00003 0.00002 2.04659 R43 2.05588 0.00001 0.00000 0.00003 0.00003 2.05591 A1 1.75689 -0.00005 0.00017 0.00033 0.00050 1.75738 A2 1.79598 0.00017 0.00061 -0.00003 0.00058 1.79657 A3 1.95281 -0.00002 -0.00082 0.00025 -0.00057 1.95224 A4 1.78445 -0.00005 -0.00032 -0.00012 -0.00043 1.78401 A5 2.03574 -0.00006 -0.00038 -0.00040 -0.00079 2.03496 A6 2.09366 0.00002 0.00078 0.00004 0.00082 2.09449 A7 1.86555 -0.00000 0.00008 0.00006 0.00014 1.86569 A8 1.78566 -0.00003 0.00061 -0.00029 0.00031 1.78597 A9 1.96424 0.00005 -0.00005 0.00005 -0.00000 1.96424 A10 1.77804 -0.00002 -0.00010 -0.00016 -0.00026 1.77777 A11 1.98754 -0.00001 -0.00029 0.00006 -0.00023 1.98731 A12 2.05911 0.00001 -0.00015 0.00023 0.00008 2.05919 A13 2.17826 0.00037 0.00161 0.00059 0.00220 2.18046 A14 2.10258 0.00005 -0.00067 -0.00033 -0.00100 2.10158 A15 1.94005 0.00007 0.00140 -0.00004 0.00136 1.94141 A16 1.98337 -0.00001 -0.00006 0.00002 -0.00004 1.98333 A17 1.96157 0.00002 0.00048 -0.00005 0.00042 1.96200 A18 1.88784 0.00001 -0.00009 0.00023 0.00014 1.88798 A19 1.93422 0.00000 -0.00014 0.00010 -0.00005 1.93417 A20 2.05937 0.00001 0.00062 0.00008 0.00068 2.06005 A21 2.07935 0.00000 0.00076 0.00002 0.00076 2.08011 A22 2.07858 -0.00001 0.00086 -0.00005 0.00079 2.07936 A23 2.25198 -0.00001 -0.00052 0.00002 -0.00051 2.25148 A24 2.18528 0.00002 0.00040 -0.00003 0.00037 2.18565 A25 1.84117 -0.00001 0.00004 -0.00005 -0.00001 1.84117 A26 1.80835 -0.00000 0.00005 -0.00006 -0.00001 1.80835 A27 2.06288 -0.00001 0.00007 -0.00010 -0.00003 2.06285 A28 1.94918 -0.00000 -0.00010 0.00002 -0.00008 1.94910 A29 1.95554 0.00004 -0.00036 -0.00006 -0.00042 1.95513 A30 1.90329 0.00003 0.00015 -0.00026 -0.00012 1.90318 A31 1.82135 -0.00002 0.00005 0.00016 0.00021 1.82156 A32 1.92044 -0.00009 -0.00054 -0.00010 -0.00063 1.91981 A33 1.93363 -0.00000 -0.00023 0.00034 0.00011 1.93374 A34 1.92745 0.00005 0.00099 -0.00008 0.00091 1.92836 A35 1.92133 0.00000 -0.00025 0.00021 -0.00005 1.92128 A36 1.86250 -0.00000 0.00010 -0.00005 0.00004 1.86254 A37 1.89842 -0.00000 0.00045 -0.00020 0.00025 1.89866 A38 1.99444 0.00000 -0.00030 0.00012 -0.00018 1.99425 A39 1.84359 -0.00001 0.00004 -0.00008 -0.00004 1.84355 A40 1.94263 0.00001 0.00000 0.00000 0.00000 1.94263 A41 1.93845 0.00002 -0.00022 0.00016 -0.00005 1.93839 A42 1.84727 0.00001 0.00006 0.00009 0.00014 1.84741 A43 1.87936 0.00000 -0.00027 0.00018 -0.00009 1.87927 A44 1.97370 -0.00004 0.00062 -0.00077 -0.00015 1.97355 A45 1.90218 0.00001 0.00031 -0.00010 0.00020 1.90238 A46 1.92031 0.00001 -0.00055 0.00049 -0.00006 1.92025 A47 1.94684 0.00002 0.00006 0.00025 0.00031 1.94715 A48 1.86940 -0.00002 0.00003 -0.00018 -0.00014 1.86926 A49 1.93552 -0.00000 -0.00008 0.00002 -0.00006 1.93546 A50 1.78386 -0.00000 0.00014 -0.00009 0.00005 1.78391 A51 1.95867 -0.00000 -0.00004 -0.00008 -0.00012 1.95855 A52 1.96294 0.00001 -0.00010 0.00007 -0.00003 1.96292 A53 1.78999 0.00000 -0.00017 0.00012 -0.00006 1.78993 A54 1.96157 0.00001 0.00000 0.00014 0.00014 1.96171 A55 1.92138 -0.00001 0.00008 -0.00019 -0.00012 1.92126 A56 1.94800 -0.00001 0.00002 0.00002 0.00004 1.94804 A57 1.92961 -0.00000 -0.00013 0.00004 -0.00009 1.92952 A58 1.91085 -0.00000 0.00019 -0.00012 0.00007 1.91092 A59 2.07421 -0.00001 0.00006 -0.00007 -0.00002 2.07419 A60 2.13253 0.00002 0.00006 0.00003 0.00009 2.13262 A61 2.07627 -0.00001 -0.00011 0.00004 -0.00006 2.07621 A62 2.25186 0.00001 -0.00010 0.00005 -0.00005 2.25180 A63 1.83122 0.00000 -0.00001 0.00002 0.00001 1.83123 A64 2.20009 -0.00001 0.00011 -0.00007 0.00004 2.20013 A65 2.30705 -0.00002 0.00002 -0.00006 -0.00004 2.30701 A66 1.94683 0.00000 -0.00001 0.00002 0.00001 1.94683 A67 2.02929 0.00002 -0.00001 0.00005 0.00004 2.02932 A68 1.99695 0.00001 -0.00007 0.00007 -0.00000 1.99695 A69 2.10167 -0.00001 0.00001 -0.00002 -0.00001 2.10167 A70 2.18454 -0.00000 0.00006 -0.00005 0.00001 2.18455 A71 2.24861 0.00002 0.00004 0.00006 0.00010 2.24871 A72 2.01337 -0.00001 -0.00004 -0.00001 -0.00005 2.01331 A73 2.02121 -0.00001 0.00001 -0.00005 -0.00004 2.02116 D1 -2.62001 -0.00005 0.00770 0.00114 0.00885 -2.61116 D2 -0.78156 -0.00007 0.00758 0.00111 0.00868 -0.77287 D3 1.48912 0.00007 0.00847 0.00130 0.00977 1.49889 D4 -2.02161 0.00011 0.00984 0.00126 0.01109 -2.01052 D5 2.41391 -0.00005 0.00923 0.00122 0.01045 2.42436 D6 0.09467 0.00002 0.00874 0.00158 0.01032 0.10499 D7 0.71016 0.00004 -0.00719 -0.00126 -0.00846 0.70170 D8 2.52737 0.00002 -0.00694 -0.00095 -0.00789 2.51948 D9 -1.47135 -0.00010 -0.00715 -0.00160 -0.00875 -1.48011 D10 -1.75481 -0.00006 -0.00208 -0.00172 -0.00380 -1.75861 D11 2.66716 -0.00003 -0.00222 -0.00145 -0.00367 2.66349 D12 0.43969 -0.00004 -0.00242 -0.00156 -0.00399 0.43570 D13 -0.79747 -0.00004 -0.00831 -0.00226 -0.01056 -0.80803 D14 1.06915 -0.00008 -0.00766 -0.00262 -0.01028 1.05887 D15 -2.97788 -0.00009 -0.00810 -0.00240 -0.01051 -2.98839 D16 -1.19709 0.00006 -0.00160 0.00155 -0.00005 -1.19714 D17 -3.12516 0.00007 -0.00184 0.00163 -0.00022 -3.12538 D18 0.96840 0.00010 -0.00129 0.00153 0.00024 0.96865 D19 1.29133 0.00005 0.00502 0.00011 0.00513 1.29646 D20 -0.83905 0.00011 0.00583 0.00046 0.00629 -0.83276 D21 -2.89874 0.00005 0.00459 0.00059 0.00517 -2.89357 D22 -1.13468 0.00005 0.00372 0.00316 0.00688 -1.12779 D23 -3.07310 0.00006 0.00351 0.00324 0.00675 -3.06635 D24 1.06225 0.00006 0.00365 0.00326 0.00691 1.06917 D25 -2.32513 -0.00001 -0.00133 0.00007 -0.00126 -2.32639 D26 -0.15172 -0.00001 -0.00180 0.00030 -0.00149 -0.15321 D27 1.94581 -0.00000 -0.00150 0.00017 -0.00133 1.94448 D28 1.91657 -0.00002 0.00235 -0.00095 0.00140 1.91796 D29 -0.23187 0.00002 0.00168 -0.00016 0.00152 -0.23035 D30 -2.28522 0.00000 0.00242 -0.00086 0.00156 -2.28366 D31 -0.19672 -0.00001 0.00339 -0.00011 0.00327 -0.19345 D32 2.96480 -0.00000 0.00307 0.00007 0.00315 2.96794 D33 -2.95325 0.00000 -0.00296 -0.00021 -0.00317 -2.95643 D34 0.20826 0.00001 -0.00327 -0.00002 -0.00330 0.20496 D35 1.22386 -0.00000 -0.00260 0.00005 -0.00255 1.22130 D36 -0.87144 -0.00000 -0.00233 -0.00012 -0.00244 -0.87389 D37 -3.01270 -0.00001 -0.00217 -0.00013 -0.00231 -3.01501 D38 -1.79766 0.00001 -0.00159 0.00083 -0.00076 -1.79842 D39 2.39022 0.00001 -0.00132 0.00067 -0.00065 2.38958 D40 0.24896 0.00000 -0.00116 0.00065 -0.00051 0.24846 D41 0.08800 0.00001 0.00120 0.00102 0.00221 0.09022 D42 -3.05952 0.00001 0.00081 0.00086 0.00167 -3.05785 D43 3.12786 0.00001 0.00037 0.00036 0.00072 3.12858 D44 -0.01967 0.00001 -0.00002 0.00020 0.00018 -0.01949 D45 3.06647 -0.00001 -0.00074 -0.00071 -0.00145 3.06501 D46 -0.08171 -0.00001 -0.00092 -0.00061 -0.00153 -0.08324 D47 0.02159 -0.00000 0.00011 -0.00008 0.00003 0.02162 D48 -3.12659 0.00000 -0.00006 0.00002 -0.00005 -3.12664 D49 -3.13463 -0.00000 -0.00043 0.00001 -0.00042 -3.13504 D50 -0.00061 0.00001 0.00014 0.00020 0.00034 -0.00026 D51 -0.01304 -0.00001 -0.00016 -0.00007 -0.00023 -0.01327 D52 3.13550 -0.00001 0.00003 -0.00018 -0.00015 3.13535 D53 -3.11341 0.00001 -0.00034 0.00012 -0.00022 -3.11363 D54 0.00891 -0.00000 -0.00003 -0.00006 -0.00010 0.00882 D55 -0.00300 -0.00000 -0.00005 0.00012 0.00007 -0.00293 D56 3.14109 -0.00000 0.00020 -0.00049 -0.00029 3.14080 D57 3.13874 -0.00000 -0.00055 0.00009 -0.00046 3.13828 D58 0.00424 0.00000 -0.00009 0.00028 0.00019 0.00442 D59 -0.00357 -0.00000 0.00010 -0.00022 -0.00011 -0.00368 D60 3.13552 0.00000 -0.00015 0.00040 0.00025 3.13577 D61 1.08819 0.00001 0.00018 0.00003 0.00022 1.08841 D62 -3.12110 0.00000 0.00052 -0.00026 0.00026 -3.12084 D63 -0.97949 -0.00001 0.00046 -0.00023 0.00023 -0.97926 D64 -3.07445 0.00002 -0.00025 -0.00041 -0.00065 -3.07510 D65 -1.00055 0.00001 0.00009 -0.00070 -0.00061 -1.00116 D66 1.14106 -0.00000 0.00003 -0.00067 -0.00064 1.14043 D67 -0.93803 0.00001 0.00049 -0.00035 0.00014 -0.93789 D68 1.13586 0.00000 0.00083 -0.00064 0.00019 1.13605 D69 -3.00571 -0.00001 0.00077 -0.00061 0.00016 -3.00555 D70 0.47254 0.00000 0.00117 -0.00033 0.00084 0.47339 D71 2.56681 0.00000 0.00109 -0.00016 0.00093 2.56774 D72 -1.58137 0.00001 0.00138 -0.00035 0.00103 -1.58034 D73 2.60044 0.00001 0.00072 -0.00003 0.00069 2.60113 D74 -1.58848 0.00001 0.00064 0.00014 0.00078 -1.58770 D75 0.54653 0.00001 0.00094 -0.00006 0.00088 0.54741 D76 -1.59632 0.00000 0.00057 -0.00005 0.00052 -1.59580 D77 0.49795 0.00000 0.00049 0.00012 0.00060 0.49855 D78 2.63295 0.00000 0.00078 -0.00008 0.00071 2.63366 D79 -1.47544 0.00000 -0.00098 0.00006 -0.00092 -1.47636 D80 0.51674 -0.00001 -0.00084 -0.00009 -0.00093 0.51581 D81 2.62364 -0.00001 -0.00089 -0.00010 -0.00099 2.62264 D82 2.68180 0.00000 -0.00112 0.00026 -0.00086 2.68093 D83 -1.60921 -0.00002 -0.00098 0.00011 -0.00087 -1.61008 D84 0.49769 -0.00001 -0.00103 0.00010 -0.00093 0.49675 D85 0.55030 0.00001 -0.00154 0.00056 -0.00098 0.54932 D86 2.54248 -0.00000 -0.00140 0.00042 -0.00099 2.54149 D87 -1.63381 0.00000 -0.00145 0.00040 -0.00105 -1.63486 D88 1.46167 0.00002 -0.00003 0.00042 0.00040 1.46207 D89 -0.64199 0.00001 0.00006 0.00018 0.00024 -0.64175 D90 -2.77345 0.00002 -0.00009 0.00028 0.00019 -2.77326 D91 -0.58682 0.00001 -0.00017 0.00026 0.00009 -0.58673 D92 -2.69048 -0.00000 -0.00008 0.00001 -0.00007 -2.69055 D93 1.46124 0.00000 -0.00024 0.00011 -0.00012 1.46112 D94 -2.69074 0.00001 -0.00016 0.00037 0.00021 -2.69053 D95 1.48877 -0.00000 -0.00007 0.00013 0.00006 1.48883 D96 -0.64268 0.00000 -0.00022 0.00023 0.00001 -0.64268 D97 -0.03589 0.00000 0.00095 0.00013 0.00108 -0.03481 D98 3.11355 -0.00001 0.00036 -0.00007 0.00029 3.11384 D99 3.12565 0.00001 0.00063 0.00032 0.00095 3.12660 D100 -0.00809 0.00000 0.00004 0.00012 0.00016 -0.00793 D101 0.01324 -0.00001 -0.00008 -0.00026 -0.00033 0.01291 D102 -3.13461 -0.00000 0.00040 -0.00010 0.00030 -3.13431 D103 -3.13405 -0.00001 -0.00045 -0.00041 -0.00085 -3.13491 D104 0.00128 -0.00000 0.00003 -0.00025 -0.00022 0.00106 Item Value Threshold Converged? Maximum Force 0.000374 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.061179 0.010000 NO RMS Displacement 0.010270 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.922068 0.000000 3 O 1.676728 1.618452 0.000000 4 O 1.591702 4.023649 2.516965 0.000000 5 O 1.589053 3.158074 2.555268 2.475687 0.000000 6 O 3.774963 1.593804 2.580502 5.015165 4.335837 7 O 4.088078 1.605457 2.511270 4.755896 4.322449 8 O 5.414697 7.112217 5.696169 4.883278 6.938134 9 O 3.917985 5.308237 3.807643 2.935847 5.225941 10 O 1.476529 3.649559 2.614340 2.611108 2.655538 11 O 3.202446 1.482912 2.580430 4.445137 2.708840 12 N 8.901722 9.932093 8.810586 7.446539 9.227064 13 N 5.944152 7.236743 5.823107 4.622615 6.981225 14 N 7.592708 8.404706 7.218932 6.273862 8.380214 15 N 7.432120 9.029290 7.737608 5.885007 7.707229 16 N 5.679824 7.620786 6.129296 4.097087 6.329872 17 C 2.642030 5.198152 3.604894 1.451705 3.741755 18 C 5.277354 6.703595 5.226272 4.147326 6.546276 19 C 3.292666 5.287229 3.705957 2.469610 4.714360 20 C 4.685168 6.763334 5.210183 3.849489 6.086023 21 C 5.593225 7.521500 5.951269 4.439285 6.875174 22 C 7.740749 9.010346 7.773646 6.237650 8.153313 23 C 6.063940 7.586197 6.160407 4.565687 6.848334 24 C 7.106984 8.290282 7.006013 5.649708 7.760475 25 C 6.923175 7.769492 6.521943 5.694079 7.911225 26 C 6.458072 8.362623 6.960351 4.877098 6.828507 27 H 2.156783 2.619614 2.572388 3.291830 0.992224 28 H 4.195299 2.171216 2.767967 4.626150 4.227588 29 H 4.000989 2.174320 2.703214 5.058077 4.847992 30 H 5.133039 6.800649 5.470233 4.877321 6.676631 31 H 9.360491 10.424655 9.345186 7.909921 9.534711 32 H 9.229991 10.008114 8.961338 7.838779 9.617354 33 H 2.807006 5.612802 4.103828 2.083713 3.821094 34 H 3.494276 5.964184 4.385672 2.021354 4.326566 35 H 5.924289 7.010946 5.647958 4.979710 7.276829 36 H 2.938792 4.666998 3.195107 2.687604 4.501402 37 H 4.865303 7.257022 5.700103 4.064832 6.155610 38 H 6.606859 8.452321 6.912811 5.514553 7.932163 39 H 5.709050 7.860262 6.256081 4.374363 6.813505 40 H 7.284793 7.865387 6.708659 6.216284 8.381372 41 H 6.516433 8.647035 7.247574 4.975659 6.735693 6 7 8 9 10 6 O 0.000000 7 O 2.483823 0.000000 8 O 7.062979 7.638304 0.000000 9 O 5.829684 5.455189 3.060289 0.000000 10 O 3.929503 5.003839 4.954424 4.366579 0.000000 11 O 2.579080 2.647765 8.142770 6.358418 3.952683 12 N 11.095250 9.387134 8.926271 6.568308 9.992410 13 N 7.931617 7.039288 4.401151 2.359058 6.582399 14 N 9.241009 7.822619 6.586176 4.368202 8.472335 15 N 10.231759 8.853251 7.746128 5.560774 8.433708 16 N 8.612967 7.709252 5.385865 3.464680 6.436297 17 C 5.927845 5.918109 3.764316 2.441345 2.991389 18 C 7.177151 6.728892 2.975100 1.424033 5.638604 19 C 5.705699 5.841013 2.456188 1.434171 3.365541 20 C 7.022592 7.321439 1.424261 2.377811 4.459595 21 C 7.940966 7.813789 2.373050 2.377231 5.681444 22 C 10.140970 8.628750 7.692048 5.381636 8.763680 23 C 8.499474 7.434807 5.310015 3.145173 6.856803 24 C 9.270529 7.894774 6.535303 4.246178 8.031501 25 C 8.439136 7.292000 5.395536 3.357554 7.646809 26 C 9.502118 8.398341 6.701253 4.714596 7.340144 27 H 3.811364 3.854408 7.560919 5.827348 3.081397 28 H 3.369490 0.972588 7.920454 5.454148 5.328027 29 H 0.972136 2.691307 6.467857 5.366288 4.070454 30 H 6.606688 7.482399 0.970453 3.514797 4.441325 31 H 11.670531 9.901757 9.726818 7.336739 10.500588 32 H 11.113892 9.321155 9.117442 6.716363 10.329943 33 H 6.223795 6.558639 3.913983 3.381228 2.710542 34 H 6.835138 6.520817 4.227740 2.668133 4.025630 35 H 7.295209 6.917663 2.972303 2.057887 6.185938 36 H 4.848242 5.355526 2.541732 2.052731 2.726305 37 H 7.542576 7.984694 2.086540 3.303119 4.479214 38 H 8.756504 8.703685 2.484715 3.282987 6.581406 39 H 8.453908 8.182095 3.303277 2.886274 5.920268 40 H 8.359398 7.305682 5.349870 3.610608 7.910888 41 H 9.823753 8.841359 7.092409 5.316627 7.347225 11 12 13 14 15 11 O 0.000000 12 N 10.550093 0.000000 13 N 8.234779 4.629057 0.000000 14 N 9.375479 3.065065 2.264651 0.000000 15 N 9.494617 2.325317 4.045297 3.715693 0.000000 16 N 8.232312 4.173177 2.463572 3.592728 2.415753 17 C 5.749452 7.373870 4.057636 6.029456 5.680058 18 C 7.770651 6.056721 1.454334 3.646538 5.211625 19 C 6.172838 7.563229 3.477651 5.630041 6.193069 20 C 7.651761 7.935397 3.666374 5.930354 6.535540 21 C 8.459401 6.726432 2.513288 4.703354 5.505697 22 C 9.639879 1.355344 3.528180 2.555467 1.345582 23 C 8.386154 3.651723 1.386562 2.301151 2.682190 24 C 9.095006 2.421518 2.208343 1.384708 2.374525 25 C 8.851711 4.277085 1.385327 1.308156 4.431130 26 C 8.816993 3.541093 3.567619 4.026750 1.340292 27 H 1.820575 9.845256 7.640338 8.943936 8.465814 28 H 2.886103 8.714526 6.802257 7.397685 8.234045 29 H 3.419647 10.861884 7.459166 8.792599 10.087592 30 H 7.785477 9.691911 5.189106 7.385362 8.431612 31 H 10.925135 1.009275 5.510034 4.059828 2.503275 32 H 10.716108 1.008879 4.726446 2.783419 3.230768 33 H 6.004942 8.289314 5.012462 7.045019 6.447628 34 H 6.465584 6.497877 3.601640 5.448269 4.675400 35 H 8.210025 6.598285 2.043445 3.849221 6.059213 36 H 5.622291 8.480587 4.343024 6.420102 7.190402 37 H 7.983296 8.429526 4.473112 6.713498 6.798253 38 H 9.449089 7.167881 3.054817 5.035083 6.119121 39 H 8.658389 6.186415 2.605356 4.635211 4.717993 40 H 9.067580 5.189605 2.147374 2.125111 5.510224 41 H 8.945842 4.380522 4.489521 5.113906 2.056407 16 17 18 19 20 16 N 0.000000 17 C 3.511322 0.000000 18 C 3.149805 3.359357 0.000000 19 C 3.885035 1.526398 2.352979 0.000000 20 C 4.129980 2.562309 2.389308 1.544957 0.000000 21 C 3.221495 3.230776 1.537494 2.389360 1.524969 22 C 2.818800 6.064946 4.895181 6.285296 6.639865 23 C 1.342606 4.084343 2.564318 4.017101 4.286814 24 C 2.443051 5.374773 3.637707 5.297523 5.618848 25 C 3.524883 5.321800 2.521623 4.657923 4.889428 26 C 1.337959 4.503857 4.451570 5.118134 5.411197 27 H 7.165605 4.598799 7.199802 5.406579 6.826374 28 H 7.309437 5.867875 6.681687 5.943487 7.453404 29 H 8.387138 5.800709 6.640546 5.334446 6.568953 30 H 6.041633 3.861195 3.747107 2.654197 1.957670 31 H 4.713463 7.907240 6.906710 8.251626 8.662128 32 H 4.769935 7.811145 6.176260 7.843559 8.242893 33 H 4.284611 1.094368 4.204113 2.161026 2.789655 34 H 2.524772 1.091733 3.237105 2.169104 2.861469 35 H 4.160719 4.262823 1.096199 3.019791 2.911225 36 H 4.938055 2.149786 3.138324 1.096393 2.179198 37 H 4.402819 2.653825 3.350112 2.208977 1.099267 38 H 3.999640 4.279653 2.199206 3.339430 2.178417 39 H 2.436465 3.141673 2.170116 2.825512 2.165050 40 H 4.513214 5.850638 2.785550 4.946988 5.126469 41 H 2.059371 4.593659 5.178639 5.460152 5.724456 21 22 23 24 25 21 C 0.000000 22 C 5.475709 0.000000 23 C 3.152922 2.385732 0.000000 24 C 4.412589 1.410602 1.398437 0.000000 25 C 3.726480 3.512165 2.206299 2.116890 0.000000 26 C 4.517961 2.304571 2.218037 2.662308 4.354761 27 H 7.643619 8.833825 7.580865 8.418527 8.471366 28 H 7.805067 8.020658 7.047687 7.402384 7.015018 29 H 7.451543 9.905113 8.162833 8.931574 7.909424 30 H 3.222889 8.438019 6.055255 7.308364 6.194147 31 H 7.501250 2.035031 4.418671 3.313009 5.252559 32 H 7.011867 2.046510 3.999428 2.625888 4.083116 33 H 3.750386 6.961441 5.011414 6.339829 6.320209 34 H 3.034404 5.168076 3.317871 4.613065 4.908073 35 H 2.188663 5.560525 3.377656 4.202265 2.564225 36 H 3.293543 7.238147 5.000763 6.213548 5.383487 37 H 2.194344 7.097611 4.847696 6.228654 5.772355 38 H 1.092201 5.995943 3.799376 4.903453 4.031709 39 H 1.092051 4.890277 2.726678 4.042801 3.913209 40 H 4.073552 4.546372 3.234431 3.174201 1.083008 41 H 5.015029 3.266146 3.206913 3.749905 5.390855 26 27 28 29 30 26 C 0.000000 27 H 7.662905 0.000000 28 H 7.873696 3.828742 0.000000 29 H 9.364144 4.475834 3.604768 0.000000 30 H 7.337041 7.244002 7.855812 6.038578 0.000000 31 H 3.834988 10.152446 9.170391 11.504950 10.466926 32 H 4.344306 10.171808 8.662077 10.829980 9.896080 33 H 5.193107 4.707049 6.582790 6.162918 3.825810 34 H 3.451884 5.232936 6.328390 6.711389 4.525775 35 H 5.424680 7.843891 6.962046 6.638847 3.763315 36 H 6.144746 5.055271 5.625699 4.439390 2.373585 37 H 5.568651 6.963990 8.105034 7.183343 2.341849 38 H 5.224967 8.687155 8.734438 8.194473 3.429526 39 H 3.643128 7.659396 8.064886 8.062668 4.061594 40 H 5.418368 8.868480 7.134070 7.732180 6.130105 41 H 1.087942 7.619592 8.316316 9.766177 7.651501 31 32 33 34 35 31 H 0.000000 32 H 1.740139 0.000000 33 H 8.776600 8.784461 0.000000 34 H 6.989156 7.018227 1.796063 0.000000 35 H 7.514736 6.568874 5.058673 4.280844 0.000000 36 H 9.177107 8.701128 2.517799 3.061032 3.534227 37 H 9.079116 8.843149 2.472298 2.901945 3.960842 38 H 7.981784 7.399805 4.696080 4.091897 2.404753 39 H 6.873434 6.610313 3.626768 2.606261 3.043836 40 H 6.181964 4.853303 6.828957 5.602078 2.378674 41 H 4.483227 5.261633 5.093210 3.516526 6.211159 36 37 38 39 40 36 H 0.000000 37 H 2.772702 0.000000 38 H 4.104830 2.721074 0.000000 39 H 3.867892 2.415819 1.783615 0.000000 40 H 5.511623 6.107865 4.221303 4.506239 0.000000 41 H 6.468485 5.680635 5.745655 4.040257 6.438593 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.685903 0.135418 1.199114 2 15 0 4.202793 -1.343374 -0.813521 3 8 0 2.894549 -0.523109 -0.328703 4 8 0 1.104035 0.040446 1.348073 5 8 0 3.184532 -1.028449 2.159255 6 8 0 5.088623 -0.335909 -1.674061 7 8 0 3.602146 -2.306785 -1.948666 8 8 0 -0.279884 4.178241 -0.845057 9 8 0 -0.496044 1.125639 -0.861294 10 8 0 3.279824 1.483272 1.302484 11 8 0 4.932194 -1.969231 0.315774 12 7 0 -5.564370 -2.970194 -0.037343 13 7 0 -2.772332 0.560997 -1.115945 14 7 0 -4.120088 -1.057601 -1.948013 15 7 0 -4.464569 -1.836001 1.668864 16 7 0 -2.992516 0.039928 1.281802 17 6 0 0.301160 1.246189 1.443071 18 6 0 -1.792926 1.635403 -1.154734 19 6 0 0.173024 1.955907 0.097793 20 6 0 -0.653061 3.259065 0.176889 21 6 0 -2.059526 2.769829 -0.151794 22 6 0 -4.707567 -1.996124 0.355127 23 6 0 -3.246834 -0.148156 -0.023011 24 6 0 -4.081053 -1.130554 -0.565779 25 6 0 -3.327751 -0.054462 -2.225834 26 6 0 -3.640624 -0.847907 2.044588 27 1 0 3.992567 -1.473930 1.794378 28 1 0 3.011993 -2.987843 -1.582870 29 1 0 4.577769 0.172895 -2.326131 30 1 0 0.639299 4.447553 -0.689007 31 1 0 -5.857901 -3.648798 0.649659 32 1 0 -5.628884 -3.203253 -1.016812 33 1 0 0.752248 1.918472 2.179411 34 1 0 -0.672719 0.896452 1.791100 35 1 0 -1.801535 2.005725 -2.186451 36 1 0 1.176035 2.170197 -0.289668 37 1 0 -0.593026 3.729700 1.168497 38 1 0 -2.673249 3.566443 -0.578002 39 1 0 -2.546217 2.373522 0.741878 40 1 0 -3.101175 0.303991 -3.222369 41 1 0 -3.477364 -0.759747 3.116591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2649447 0.0961143 0.0866305 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2923.4268947124 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74592412 A.U. after 10 cycles Convg = 0.5087D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000293693 RMS 0.000041237 Step number 48 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.91D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00186 0.00246 0.00328 0.00380 0.00422 Eigenvalues --- 0.00480 0.00620 0.00859 0.01162 0.01482 Eigenvalues --- 0.02104 0.02196 0.02226 0.02337 0.02357 Eigenvalues --- 0.02397 0.02887 0.03003 0.03059 0.03322 Eigenvalues --- 0.03689 0.04240 0.04360 0.04720 0.04943 Eigenvalues --- 0.05056 0.05197 0.05347 0.05428 0.05486 Eigenvalues --- 0.05644 0.05988 0.06180 0.06312 0.06681 Eigenvalues --- 0.06987 0.07611 0.08093 0.09334 0.11744 Eigenvalues --- 0.12019 0.14213 0.14556 0.14792 0.15142 Eigenvalues --- 0.15576 0.15891 0.15947 0.15982 0.16002 Eigenvalues --- 0.16009 0.16032 0.16254 0.16461 0.16758 Eigenvalues --- 0.17402 0.17437 0.18535 0.19816 0.20346 Eigenvalues --- 0.21191 0.22426 0.23321 0.23663 0.23835 Eigenvalues --- 0.24023 0.24878 0.24948 0.25024 0.25041 Eigenvalues --- 0.25284 0.26026 0.26476 0.27718 0.28140 Eigenvalues --- 0.29929 0.32623 0.33896 0.34227 0.34264 Eigenvalues --- 0.34286 0.34417 0.34564 0.34748 0.38211 Eigenvalues --- 0.39050 0.39754 0.41424 0.42367 0.43320 Eigenvalues --- 0.44037 0.44455 0.47687 0.50287 0.50780 Eigenvalues --- 0.51090 0.51337 0.52152 0.53304 0.53582 Eigenvalues --- 0.55854 0.56467 0.58972 0.61101 0.61959 Eigenvalues --- 0.64232 0.68342 0.75827 0.77262 0.78132 Eigenvalues --- 0.81797 0.90768 0.93618 0.98282 0.99894 Eigenvalues --- 1.00976 1.137641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.61065 -0.56874 -0.18747 -0.02913 0.23809 DIIS coeff's: -0.05954 0.03303 -0.06259 0.00840 0.05539 DIIS coeff's: -0.02575 0.01544 -0.07080 0.04303 Cosine: 0.702 > 0.500 Length: 1.871 GDIIS step was calculated using 14 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00493797 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16856 -0.00023 -0.00035 -0.00028 -0.00062 3.16793 R2 3.00788 -0.00001 0.00059 -0.00005 0.00054 3.00842 R3 3.00287 0.00013 -0.00026 0.00005 -0.00020 3.00267 R4 2.79023 0.00004 -0.00002 0.00002 0.00001 2.79024 R5 3.05843 0.00025 0.00035 0.00009 0.00044 3.05887 R6 3.01185 -0.00008 0.00014 -0.00011 0.00003 3.01188 R7 3.03387 -0.00002 -0.00033 -0.00005 -0.00038 3.03349 R8 2.80230 -0.00005 -0.00001 -0.00003 -0.00004 2.80225 R9 2.74333 -0.00012 0.00024 -0.00023 0.00001 2.74333 R10 1.87503 0.00006 0.00010 0.00002 0.00012 1.87515 R11 1.83707 0.00002 0.00005 -0.00001 0.00004 1.83711 R12 1.83792 0.00002 0.00005 -0.00003 0.00003 1.83795 R13 2.69146 -0.00000 -0.00012 0.00007 -0.00005 2.69141 R14 1.83389 -0.00000 0.00002 -0.00001 0.00001 1.83390 R15 2.69103 0.00004 -0.00029 0.00018 -0.00011 2.69092 R16 2.71019 -0.00011 -0.00003 -0.00020 -0.00023 2.70996 R17 2.56123 0.00002 -0.00007 0.00005 -0.00002 2.56121 R18 1.90725 0.00003 0.00005 -0.00001 0.00005 1.90730 R19 1.90650 0.00003 0.00004 0.00001 0.00005 1.90655 R20 2.74829 -0.00003 0.00009 -0.00014 -0.00004 2.74825 R21 2.62022 0.00004 0.00007 0.00001 0.00009 2.62031 R22 2.61789 -0.00000 -0.00005 0.00000 -0.00004 2.61785 R23 2.61672 0.00002 0.00004 0.00002 0.00006 2.61678 R24 2.47206 -0.00001 0.00002 -0.00002 -0.00000 2.47205 R25 2.54278 0.00001 0.00003 0.00002 0.00005 2.54283 R26 2.53279 0.00000 -0.00001 0.00003 0.00002 2.53280 R27 2.53716 -0.00001 0.00001 -0.00002 -0.00001 2.53714 R28 2.52838 -0.00000 0.00002 -0.00002 -0.00000 2.52838 R29 2.88447 0.00006 -0.00010 0.00022 0.00012 2.88459 R30 2.06806 0.00001 0.00000 0.00001 0.00001 2.06807 R31 2.06308 -0.00001 -0.00005 -0.00002 -0.00007 2.06300 R32 2.90544 -0.00001 -0.00010 0.00004 -0.00006 2.90538 R33 2.07152 0.00000 0.00005 0.00000 0.00006 2.07157 R34 2.91955 0.00002 0.00004 0.00005 0.00009 2.91964 R35 2.07188 0.00000 0.00009 -0.00004 0.00005 2.07193 R36 2.88177 -0.00001 0.00000 -0.00002 -0.00001 2.88176 R37 2.07731 -0.00000 0.00007 -0.00002 0.00005 2.07737 R38 2.06396 0.00000 0.00002 -0.00001 0.00000 2.06396 R39 2.06368 -0.00001 -0.00004 0.00005 0.00001 2.06369 R40 2.66565 -0.00001 -0.00001 -0.00001 -0.00002 2.66563 R41 2.64266 -0.00000 -0.00007 0.00003 -0.00004 2.64262 R42 2.04659 0.00000 0.00001 -0.00000 0.00001 2.04660 R43 2.05591 0.00000 0.00002 -0.00001 0.00001 2.05592 A1 1.75738 -0.00005 0.00001 -0.00011 -0.00010 1.75729 A2 1.79657 0.00009 0.00034 0.00005 0.00039 1.79695 A3 1.95224 -0.00000 0.00004 0.00007 0.00011 1.95234 A4 1.78401 -0.00001 -0.00007 0.00002 -0.00005 1.78396 A5 2.03496 -0.00003 -0.00027 -0.00013 -0.00040 2.03456 A6 2.09449 0.00001 0.00001 0.00008 0.00009 2.09457 A7 1.86569 0.00003 -0.00010 0.00029 0.00020 1.86589 A8 1.78597 -0.00004 0.00006 -0.00025 -0.00019 1.78578 A9 1.96424 0.00001 -0.00021 -0.00012 -0.00033 1.96391 A10 1.77777 -0.00001 -0.00008 -0.00001 -0.00009 1.77769 A11 1.98731 -0.00002 0.00002 -0.00009 -0.00007 1.98724 A12 2.05919 0.00005 0.00030 0.00019 0.00049 2.05968 A13 2.18046 0.00029 0.00090 0.00044 0.00134 2.18180 A14 2.10158 0.00003 -0.00024 0.00005 -0.00018 2.10139 A15 1.94141 0.00001 0.00048 0.00003 0.00051 1.94192 A16 1.98333 -0.00001 -0.00013 0.00007 -0.00005 1.98328 A17 1.96200 0.00001 0.00035 0.00001 0.00036 1.96236 A18 1.88798 -0.00001 0.00011 -0.00007 0.00004 1.88802 A19 1.93417 0.00002 0.00009 -0.00012 -0.00003 1.93414 A20 2.06005 0.00001 -0.00006 -0.00001 -0.00002 2.06003 A21 2.08011 0.00000 -0.00003 -0.00002 -0.00000 2.08011 A22 2.07936 -0.00002 -0.00026 0.00000 -0.00021 2.07915 A23 2.25148 0.00004 -0.00025 0.00001 -0.00024 2.25124 A24 2.18565 -0.00004 0.00013 -0.00005 0.00007 2.18573 A25 1.84117 -0.00000 0.00000 0.00003 0.00003 1.84119 A26 1.80835 -0.00000 -0.00004 0.00002 -0.00002 1.80833 A27 2.06285 -0.00000 -0.00001 0.00002 0.00001 2.06286 A28 1.94910 0.00000 -0.00005 0.00001 -0.00004 1.94907 A29 1.95513 0.00003 0.00025 0.00010 0.00035 1.95548 A30 1.90318 0.00002 -0.00008 0.00032 0.00024 1.90342 A31 1.82156 -0.00003 -0.00023 -0.00011 -0.00034 1.82122 A32 1.91981 -0.00006 -0.00067 0.00015 -0.00051 1.91930 A33 1.93374 0.00003 0.00019 -0.00013 0.00006 1.93379 A34 1.92836 0.00000 0.00059 -0.00035 0.00023 1.92859 A35 1.92128 -0.00001 -0.00006 -0.00019 -0.00025 1.92104 A36 1.86254 -0.00002 -0.00005 -0.00001 -0.00006 1.86248 A37 1.89866 0.00000 0.00016 0.00009 0.00025 1.89891 A38 1.99425 0.00004 0.00004 0.00002 0.00006 1.99431 A39 1.84355 -0.00002 -0.00008 0.00008 0.00000 1.84355 A40 1.94263 0.00000 -0.00000 0.00001 0.00001 1.94265 A41 1.93839 0.00005 0.00015 0.00017 0.00032 1.93872 A42 1.84741 0.00000 0.00012 0.00014 0.00025 1.84767 A43 1.87927 -0.00001 0.00009 -0.00004 0.00005 1.87932 A44 1.97355 -0.00004 -0.00042 0.00005 -0.00037 1.97319 A45 1.90238 -0.00002 -0.00010 -0.00028 -0.00038 1.90200 A46 1.92025 0.00002 0.00018 -0.00003 0.00016 1.92041 A47 1.94715 0.00001 0.00017 0.00017 0.00034 1.94749 A48 1.86926 -0.00001 -0.00013 0.00007 -0.00005 1.86920 A49 1.93546 -0.00000 -0.00000 -0.00008 -0.00008 1.93538 A50 1.78391 0.00000 0.00005 -0.00009 -0.00005 1.78387 A51 1.95855 -0.00000 0.00006 -0.00006 -0.00000 1.95855 A52 1.96292 0.00000 -0.00016 0.00000 -0.00015 1.96276 A53 1.78993 -0.00001 -0.00003 -0.00006 -0.00009 1.78984 A54 1.96171 0.00001 0.00009 -0.00002 0.00007 1.96179 A55 1.92126 0.00001 -0.00009 0.00014 0.00005 1.92131 A56 1.94804 -0.00000 0.00004 -0.00009 -0.00004 1.94800 A57 1.92952 0.00001 -0.00004 0.00013 0.00009 1.92961 A58 1.91092 -0.00001 0.00002 -0.00009 -0.00007 1.91085 A59 2.07419 0.00001 -0.00002 0.00005 0.00003 2.07422 A60 2.13262 0.00000 0.00009 -0.00006 0.00004 2.13265 A61 2.07621 -0.00001 -0.00007 0.00001 -0.00007 2.07614 A62 2.25180 0.00002 0.00004 -0.00000 0.00003 2.25184 A63 1.83123 -0.00001 -0.00002 -0.00003 -0.00005 1.83118 A64 2.20013 -0.00001 -0.00002 0.00003 0.00001 2.20015 A65 2.30701 -0.00002 -0.00013 0.00004 -0.00009 2.30692 A66 1.94683 0.00001 0.00004 -0.00000 0.00004 1.94687 A67 2.02932 0.00001 0.00009 -0.00003 0.00006 2.02938 A68 1.99695 0.00001 0.00002 -0.00002 0.00000 1.99695 A69 2.10167 -0.00000 -0.00003 0.00004 0.00001 2.10168 A70 2.18455 -0.00001 0.00001 -0.00002 -0.00001 2.18454 A71 2.24871 -0.00000 0.00006 -0.00003 0.00002 2.24873 A72 2.01331 0.00000 -0.00004 0.00003 -0.00000 2.01331 A73 2.02116 -0.00000 -0.00002 -0.00000 -0.00002 2.02114 D1 -2.61116 -0.00003 0.00207 0.00096 0.00303 -2.60812 D2 -0.77287 -0.00003 0.00208 0.00097 0.00305 -0.76982 D3 1.49889 0.00004 0.00237 0.00115 0.00351 1.50240 D4 -2.01052 0.00001 0.00085 0.00053 0.00137 -2.00914 D5 2.42436 -0.00007 0.00051 0.00050 0.00101 2.42537 D6 0.10499 -0.00005 0.00077 0.00047 0.00123 0.10622 D7 0.70170 0.00004 -0.00248 -0.00070 -0.00318 0.69852 D8 2.51948 0.00000 -0.00240 -0.00079 -0.00319 2.51629 D9 -1.48011 -0.00005 -0.00284 -0.00088 -0.00372 -1.48383 D10 -1.75861 -0.00004 -0.00017 -0.00064 -0.00081 -1.75942 D11 2.66349 -0.00002 -0.00008 -0.00063 -0.00071 2.66278 D12 0.43570 -0.00005 -0.00036 -0.00062 -0.00098 0.43472 D13 -0.80803 -0.00004 -0.00316 -0.00202 -0.00519 -0.81322 D14 1.05887 -0.00009 -0.00316 -0.00220 -0.00536 1.05351 D15 -2.98839 -0.00006 -0.00283 -0.00203 -0.00486 -2.99325 D16 -1.19714 0.00009 0.00081 0.00206 0.00287 -1.19427 D17 -3.12538 0.00008 0.00092 0.00183 0.00274 -3.12264 D18 0.96865 0.00009 0.00077 0.00183 0.00260 0.97124 D19 1.29646 -0.00003 -0.00182 0.00014 -0.00167 1.29479 D20 -0.83276 0.00001 -0.00108 -0.00034 -0.00142 -0.83419 D21 -2.89357 0.00000 -0.00160 -0.00003 -0.00163 -2.89520 D22 -1.12779 0.00002 0.00620 0.00115 0.00735 -1.12044 D23 -3.06635 0.00002 0.00613 0.00114 0.00727 -3.05908 D24 1.06917 0.00002 0.00641 0.00114 0.00754 1.07671 D25 -2.32639 -0.00004 -0.00151 -0.00015 -0.00166 -2.32805 D26 -0.15321 -0.00001 -0.00153 -0.00025 -0.00179 -0.15500 D27 1.94448 -0.00001 -0.00148 -0.00019 -0.00167 1.94281 D28 1.91796 -0.00001 0.00126 0.00036 0.00162 1.91958 D29 -0.23035 0.00001 0.00161 0.00011 0.00171 -0.22863 D30 -2.28366 -0.00001 0.00129 0.00009 0.00138 -2.28229 D31 -0.19345 -0.00001 -0.00030 0.00002 -0.00029 -0.19373 D32 2.96794 -0.00002 -0.00015 -0.00012 -0.00028 2.96766 D33 -2.95643 0.00001 0.00031 0.00012 0.00043 -2.95600 D34 0.20496 0.00001 0.00045 -0.00002 0.00043 0.20540 D35 1.22130 0.00001 -0.00188 -0.00002 -0.00191 1.21940 D36 -0.87389 0.00001 -0.00180 0.00011 -0.00168 -0.87557 D37 -3.01501 -0.00000 -0.00176 0.00003 -0.00174 -3.01674 D38 -1.79842 0.00001 -0.00032 0.00014 -0.00018 -1.79859 D39 2.38958 0.00001 -0.00024 0.00028 0.00005 2.38962 D40 0.24846 -0.00000 -0.00020 0.00020 -0.00001 0.24845 D41 0.09022 0.00000 0.00169 -0.00008 0.00162 0.09183 D42 -3.05785 0.00000 0.00117 0.00007 0.00124 -3.05660 D43 3.12858 -0.00000 0.00038 -0.00023 0.00016 3.12874 D44 -0.01949 -0.00000 -0.00014 -0.00008 -0.00022 -0.01970 D45 3.06501 0.00000 -0.00115 -0.00004 -0.00119 3.06382 D46 -0.08324 0.00000 -0.00126 -0.00009 -0.00136 -0.08460 D47 0.02162 0.00000 0.00013 0.00010 0.00022 0.02184 D48 -3.12664 0.00000 0.00001 0.00004 0.00005 -3.12658 D49 -3.13504 -0.00000 -0.00023 0.00002 -0.00021 -3.13526 D50 -0.00026 -0.00000 -0.00004 0.00001 -0.00003 -0.00029 D51 -0.01327 -0.00000 -0.00005 -0.00007 -0.00012 -0.01339 D52 3.13535 0.00000 0.00007 -0.00001 0.00006 3.13541 D53 -3.11363 0.00000 0.00028 -0.00013 0.00015 -3.11348 D54 0.00882 0.00000 0.00014 0.00001 0.00015 0.00896 D55 -0.00293 -0.00000 -0.00012 0.00003 -0.00009 -0.00302 D56 3.14080 0.00001 -0.00016 0.00023 0.00007 3.14088 D57 3.13828 -0.00000 -0.00038 0.00003 -0.00034 3.13794 D58 0.00442 -0.00000 0.00025 -0.00014 0.00010 0.00453 D59 -0.00368 0.00000 -0.00006 0.00003 -0.00003 -0.00371 D60 3.13577 -0.00001 -0.00003 -0.00017 -0.00020 3.13557 D61 1.08841 -0.00001 -0.00093 -0.00064 -0.00156 1.08684 D62 -3.12084 0.00001 -0.00095 -0.00031 -0.00126 -3.12210 D63 -0.97926 -0.00001 -0.00107 -0.00051 -0.00158 -0.98084 D64 -3.07510 0.00001 -0.00132 -0.00006 -0.00137 -3.07647 D65 -1.00116 0.00002 -0.00134 0.00027 -0.00107 -1.00223 D66 1.14043 -0.00000 -0.00146 0.00007 -0.00139 1.13903 D67 -0.93789 -0.00001 -0.00091 -0.00049 -0.00140 -0.93929 D68 1.13605 0.00000 -0.00093 -0.00016 -0.00109 1.13496 D69 -3.00555 -0.00002 -0.00105 -0.00036 -0.00141 -3.00696 D70 0.47339 0.00000 0.00082 0.00029 0.00111 0.47450 D71 2.56774 -0.00000 0.00090 0.00014 0.00104 2.56878 D72 -1.58034 -0.00000 0.00092 0.00012 0.00103 -1.57931 D73 2.60113 0.00000 0.00073 0.00005 0.00079 2.60192 D74 -1.58770 -0.00000 0.00081 -0.00010 0.00071 -1.58698 D75 0.54741 -0.00000 0.00083 -0.00012 0.00071 0.54812 D76 -1.59580 0.00001 0.00066 0.00018 0.00084 -1.59496 D77 0.49855 0.00000 0.00074 0.00003 0.00077 0.49932 D78 2.63366 0.00000 0.00075 0.00001 0.00076 2.63442 D79 -1.47636 0.00001 -0.00099 -0.00001 -0.00100 -1.47736 D80 0.51581 0.00000 -0.00104 0.00009 -0.00095 0.51486 D81 2.62264 0.00001 -0.00116 0.00001 -0.00116 2.62149 D82 2.68093 -0.00003 -0.00101 -0.00035 -0.00136 2.67958 D83 -1.61008 -0.00004 -0.00106 -0.00024 -0.00130 -1.61138 D84 0.49675 -0.00003 -0.00118 -0.00033 -0.00151 0.49524 D85 0.54932 0.00001 -0.00073 -0.00000 -0.00073 0.54859 D86 2.54149 0.00000 -0.00078 0.00010 -0.00067 2.54082 D87 -1.63486 0.00001 -0.00090 0.00002 -0.00088 -1.63574 D88 1.46207 0.00001 0.00031 -0.00000 0.00031 1.46238 D89 -0.64175 0.00001 0.00020 0.00010 0.00030 -0.64145 D90 -2.77326 0.00001 0.00017 0.00018 0.00035 -2.77291 D91 -0.58673 -0.00000 0.00015 -0.00018 -0.00003 -0.58676 D92 -2.69055 -0.00000 0.00003 -0.00008 -0.00004 -2.69059 D93 1.46112 0.00000 0.00001 0.00001 0.00001 1.46114 D94 -2.69053 -0.00000 0.00012 -0.00005 0.00008 -2.69045 D95 1.48883 -0.00000 0.00001 0.00005 0.00006 1.48890 D96 -0.64268 0.00000 -0.00002 0.00014 0.00012 -0.64256 D97 -0.03481 -0.00000 0.00007 0.00004 0.00010 -0.03471 D98 3.11384 0.00000 -0.00013 0.00004 -0.00009 3.11376 D99 3.12660 -0.00000 0.00021 -0.00011 0.00011 3.12671 D100 -0.00793 -0.00000 0.00002 -0.00010 -0.00008 -0.00801 D101 0.01291 0.00000 0.00012 0.00004 0.00016 0.01307 D102 -3.13431 0.00000 0.00027 0.00004 0.00031 -3.13400 D103 -3.13491 0.00000 -0.00038 0.00019 -0.00020 -3.13511 D104 0.00106 0.00000 -0.00023 0.00018 -0.00005 0.00101 Item Value Threshold Converged? Maximum Force 0.000294 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.027870 0.010000 NO RMS Displacement 0.004942 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.922999 0.000000 3 O 1.676397 1.618685 0.000000 4 O 1.591988 4.023430 2.516819 0.000000 5 O 1.588945 3.158593 2.555316 2.475776 0.000000 6 O 3.776450 1.593819 2.580890 5.016471 4.335890 7 O 4.087867 1.605256 2.511105 4.753791 4.323237 8 O 5.414770 7.113045 5.695826 4.883862 6.938141 9 O 3.915965 5.303284 3.803591 2.935696 5.224511 10 O 1.476533 3.652424 2.614158 2.611039 2.655513 11 O 3.203543 1.482889 2.580324 4.444561 2.709153 12 N 8.899979 9.919630 8.803391 7.446457 9.226767 13 N 5.943213 7.229315 5.818334 4.623666 6.981449 14 N 7.590804 8.393444 7.212299 6.274573 8.379750 15 N 7.431097 9.019403 7.731452 5.884391 7.707408 16 N 5.679468 7.614046 6.124636 4.096784 6.330478 17 C 2.642146 5.197787 3.603957 1.451708 3.742098 18 C 5.275886 6.697910 5.222008 4.147666 6.545623 19 C 3.292145 5.286084 3.704304 2.469956 4.714082 20 C 4.685257 6.763000 5.208990 3.849582 6.086179 21 C 5.592835 7.518386 5.948461 4.439326 6.875268 22 C 7.739265 8.999169 7.766910 6.237502 8.153184 23 C 6.062829 7.577727 6.154835 4.565869 6.848393 24 C 7.105332 8.279581 6.999427 5.649888 7.760178 25 C 6.921550 7.759941 6.516209 5.695166 7.910946 26 C 6.457618 8.354794 6.955179 4.876397 6.829088 27 H 2.157077 2.619586 2.571887 3.291396 0.992285 28 H 4.193840 2.171283 2.766613 4.621520 4.228646 29 H 4.005124 2.174316 2.705490 5.062187 4.850264 30 H 5.129742 6.797948 5.465869 4.874818 6.673355 31 H 9.358716 10.411898 9.337849 7.909549 9.534343 32 H 9.227793 9.994653 8.953681 7.838810 9.616639 33 H 2.807770 5.614006 4.103595 2.083897 3.822041 34 H 3.494407 5.962949 4.384465 2.021071 4.327196 35 H 5.921908 7.004329 5.643036 4.979795 7.275307 36 H 2.938243 4.667565 3.194620 2.688387 4.500880 37 H 4.866238 7.258331 5.699878 4.064564 6.156324 38 H 6.606471 8.449311 6.910090 5.514615 7.932225 39 H 5.709104 7.857016 6.253254 4.374189 6.814108 40 H 7.283163 7.856308 6.703436 6.217750 8.381070 41 H 6.516414 8.640389 7.243037 4.974494 6.736524 6 7 8 9 10 6 O 0.000000 7 O 2.483590 0.000000 8 O 7.066425 7.636023 0.000000 9 O 5.826445 5.446901 3.061368 0.000000 10 O 3.933413 5.004930 4.953548 4.363876 0.000000 11 O 2.579014 2.647959 8.144068 6.353946 3.956652 12 N 11.083679 9.367917 8.926499 6.566829 9.991238 13 N 7.925389 7.026595 4.401115 2.358787 6.580985 14 N 9.230195 7.805230 6.586054 4.367470 8.470007 15 N 10.223692 8.836958 7.746649 5.559021 8.433885 16 N 8.608428 7.696824 5.386420 3.463165 6.436882 17 C 5.929406 5.914964 3.764069 2.441568 2.991001 18 C 7.172984 6.718882 2.975133 1.423975 5.636434 19 C 5.706643 5.836844 2.456492 1.434051 3.364251 20 C 7.024913 7.317381 1.424234 2.377985 4.459426 21 C 7.940201 7.806127 2.372976 2.377104 5.680944 22 C 10.131107 8.611005 7.692366 5.380104 8.762864 23 C 8.492640 7.420522 5.310284 3.143880 6.855985 24 C 9.260976 7.877780 6.535424 4.244881 8.030038 25 C 8.430032 7.276954 5.395270 3.357380 7.644381 26 C 9.496496 8.384477 6.701881 4.712874 7.341042 27 H 3.810875 3.854779 7.561270 5.824507 3.083198 28 H 3.369410 0.972601 7.914555 5.442447 5.327698 29 H 0.972158 2.688635 6.474298 5.365251 4.077109 30 H 6.606725 7.476584 0.970460 3.511599 4.437657 31 H 11.658731 9.882234 9.727125 7.335074 10.499652 32 H 11.100879 9.300955 9.117540 6.714999 10.327992 33 H 6.226846 6.557113 3.912808 3.381154 2.710791 34 H 6.835867 6.516468 4.227207 2.669077 4.025371 35 H 7.289564 6.907113 2.971794 2.058039 6.182324 36 H 4.850722 5.353953 2.542130 2.052682 2.724124 37 H 7.547068 7.982042 2.086479 3.303012 4.480697 38 H 8.755903 8.695983 2.484489 3.283141 6.580853 39 H 8.453208 8.173856 3.303208 2.885688 5.920752 40 H 8.350211 7.291677 5.349357 3.611104 7.907938 41 H 9.819614 8.828828 7.093206 5.314847 7.349045 11 12 13 14 15 11 O 0.000000 12 N 10.538308 0.000000 13 N 8.228406 4.629032 0.000000 14 N 9.365228 3.065010 2.264632 0.000000 15 N 9.485462 2.325351 4.045312 3.715675 0.000000 16 N 8.226503 4.173222 2.463627 3.592759 2.415776 17 C 5.749405 7.376107 4.059810 6.031628 5.682125 18 C 7.765842 6.056589 1.454311 3.646488 5.211467 19 C 6.172120 7.563197 3.477949 5.630019 6.193138 20 C 7.652104 7.935871 3.666499 5.930473 6.536239 21 C 8.457191 6.727005 2.513287 4.703609 5.506384 22 C 9.629497 1.355335 3.528184 2.555432 1.345607 23 C 8.378686 3.651730 1.386608 2.301186 2.682173 24 C 9.085261 2.421525 2.208318 1.384740 2.374490 25 C 8.843237 4.277039 1.385305 1.308154 4.431123 26 C 8.809993 3.541126 3.567644 4.026740 1.340302 27 H 1.820601 9.840814 7.638024 8.939829 8.462623 28 H 2.887571 8.691564 6.785793 7.376774 8.213566 29 H 3.419847 10.850998 7.454117 8.782182 10.080903 30 H 7.783669 9.689853 5.186423 7.382143 8.430740 31 H 10.912908 1.009300 5.510027 4.059771 2.503324 32 H 10.703303 1.008903 4.726459 2.783422 3.230794 33 H 6.006869 8.293177 5.014951 7.047770 6.451902 34 H 6.464615 6.501974 3.605464 5.452542 4.678811 35 H 8.204277 6.598357 2.043448 3.849302 6.059273 36 H 5.622962 8.479985 4.342841 6.419386 7.190159 37 H 7.985391 8.430286 4.473259 6.713761 6.799258 38 H 9.447033 7.168556 3.054560 5.035261 6.119961 39 H 8.656136 6.187470 2.605618 4.635877 4.719126 40 H 9.059530 5.189545 2.147362 2.125106 5.510220 41 H 8.939983 4.380565 4.489558 5.113901 2.056417 16 17 18 19 20 16 N 0.000000 17 C 3.513428 0.000000 18 C 3.149658 3.360349 0.000000 19 C 3.885302 1.526460 2.352806 0.000000 20 C 4.130675 2.562091 2.389189 1.545006 0.000000 21 C 3.222045 3.231357 1.537461 2.389349 1.524961 22 C 2.818855 6.067169 4.895052 6.285319 6.640399 23 C 1.342598 4.086496 2.564191 4.017219 4.287237 24 C 2.443032 5.376932 3.637567 5.297490 5.619169 25 C 3.524919 5.323875 2.521629 4.657995 4.889386 26 C 1.337959 4.505856 4.451404 5.118317 5.411974 27 H 7.163847 4.598948 7.197454 5.405985 6.826575 28 H 7.292724 5.861701 6.668058 5.936012 7.445578 29 H 8.384426 5.805210 6.638114 5.338309 6.574193 30 H 6.041092 3.858720 3.744191 2.651280 1.957679 31 H 4.713523 7.909395 6.906550 8.251553 8.662674 32 H 4.769999 7.813332 6.176150 7.843428 8.243253 33 H 4.288646 1.094375 4.205026 2.160712 2.789363 34 H 2.528133 1.091695 3.239172 2.169171 2.860704 35 H 4.160748 4.263239 1.096228 3.019084 2.910693 36 H 4.938177 2.149581 3.137751 1.096418 2.179374 37 H 4.403691 2.653072 3.349957 2.209040 1.099295 38 H 4.000209 4.280079 2.199230 3.339423 2.178380 39 H 2.437382 3.142517 2.170125 2.825567 2.165115 40 H 4.513260 5.852589 2.785648 4.947094 5.126221 41 H 2.059362 4.595328 5.178476 5.460362 5.725360 21 22 23 24 25 21 C 0.000000 22 C 5.476313 0.000000 23 C 3.153364 2.385746 0.000000 24 C 4.413017 1.410591 1.398414 0.000000 25 C 3.726496 3.512147 2.206341 2.116896 0.000000 26 C 4.518620 2.304604 2.218002 2.662258 4.354762 27 H 7.642836 8.829957 7.578094 8.414725 8.467971 28 H 7.793392 7.998860 7.029263 7.381398 6.996590 29 H 7.453104 9.896238 8.157370 8.922919 7.900823 30 H 3.222614 8.436280 6.053482 7.306034 6.190610 31 H 7.501899 2.035030 4.418680 3.313008 5.252518 32 H 7.012413 2.046519 3.999471 2.625954 4.083119 33 H 3.751415 6.965332 5.014716 6.343125 6.322428 34 H 3.034995 5.172097 3.321816 4.617208 4.912081 35 H 2.188665 5.560599 3.377712 4.202320 2.564275 36 H 3.293449 7.237684 5.000487 6.212968 5.382890 37 H 2.194251 7.098411 4.848249 6.229161 5.772383 38 H 1.092203 5.996644 3.799799 4.903910 4.031510 39 H 1.092058 4.891356 2.727514 4.043671 3.913563 40 H 4.073347 4.546349 3.234481 3.174213 1.083012 41 H 5.015738 3.266183 3.206882 3.749861 5.390864 26 27 28 29 30 26 C 0.000000 27 H 7.660752 0.000000 28 H 7.855543 3.829959 0.000000 29 H 9.360246 4.477036 3.602057 0.000000 30 H 7.336748 7.241187 7.846710 6.041680 0.000000 31 H 3.835044 10.147832 9.147214 11.493913 10.465091 32 H 4.344341 10.166716 8.638407 10.817355 9.893408 33 H 5.197515 4.708561 6.578566 6.168985 3.823334 34 H 3.454874 5.232909 6.320747 6.714848 4.523557 35 H 5.424714 7.840605 6.948279 6.634571 3.759186 36 H 6.144781 5.054950 5.621244 4.445200 2.369493 37 H 5.569711 6.965348 8.098442 7.190953 2.344483 38 H 5.225744 8.686427 8.722633 8.196112 3.430202 39 H 3.644178 7.659001 8.052434 8.064291 4.062007 40 H 5.418377 8.865196 7.117185 7.723152 6.125888 41 H 1.087948 7.618098 8.299553 9.763992 7.651996 31 32 33 34 35 31 H 0.000000 32 H 1.740075 0.000000 33 H 8.780640 8.787972 0.000000 34 H 6.993049 7.022491 1.796181 0.000000 35 H 7.514775 6.568945 5.058608 4.282570 0.000000 36 H 9.176484 8.700300 2.516588 3.060959 3.532818 37 H 9.079997 8.843784 2.471930 2.899783 3.960383 38 H 7.982593 7.400457 4.696816 4.092284 2.404974 39 H 6.874582 6.611362 3.628815 2.606843 3.044001 40 H 6.181910 4.853291 6.830621 5.605881 2.378714 41 H 4.483294 5.261666 5.097824 3.518398 6.211193 36 37 38 39 40 36 H 0.000000 37 H 2.773222 0.000000 38 H 4.104720 2.720966 0.000000 39 H 3.867977 2.415740 1.783578 0.000000 40 H 5.511008 6.107644 4.220746 4.506344 0.000000 41 H 6.468703 5.681877 5.746543 4.041274 6.438612 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.687213 0.140974 1.199005 2 15 0 4.195800 -1.349331 -0.812730 3 8 0 2.891603 -0.522894 -0.326712 4 8 0 1.105388 0.047233 1.352208 5 8 0 3.187589 -1.019315 2.162385 6 8 0 5.082787 -0.347917 -1.679151 7 8 0 3.588386 -2.313981 -1.942927 8 8 0 -0.280186 4.178718 -0.853041 9 8 0 -0.494700 1.124884 -0.860640 10 8 0 3.281442 1.489164 1.296085 11 8 0 4.926128 -1.973650 0.316786 12 7 0 -5.558905 -2.972764 -0.032182 13 7 0 -2.770363 0.559406 -1.116499 14 7 0 -4.115845 -1.062410 -1.945925 15 7 0 -4.460942 -1.834141 1.672304 16 7 0 -2.990795 0.042685 1.282224 17 6 0 0.303345 1.253840 1.443215 18 6 0 -1.791170 1.633915 -1.156881 19 6 0 0.174007 1.958705 0.095433 20 6 0 -0.652874 3.261630 0.170919 21 6 0 -2.058925 2.770682 -0.156953 22 6 0 -4.703249 -1.997085 0.358761 23 6 0 -3.244277 -0.148311 -0.022321 24 6 0 -4.077191 -1.132655 -0.563508 25 6 0 -3.324563 -0.058896 -2.225388 26 6 0 -3.638273 -0.844372 2.046446 27 1 0 3.992884 -1.468841 1.796250 28 1 0 2.994821 -2.990308 -1.573854 29 1 0 4.572549 0.157211 -2.334585 30 1 0 0.640900 4.443973 -0.701273 31 1 0 -5.851846 -3.650485 0.655980 32 1 0 -5.622493 -3.208045 -1.011204 33 1 0 0.755523 1.929051 2.176211 34 1 0 -0.670228 0.905756 1.793629 35 1 0 -1.798805 2.001755 -2.189524 36 1 0 1.176854 2.172303 -0.292903 37 1 0 -0.593590 3.734745 1.161422 38 1 0 -2.672975 3.565859 -0.585371 39 1 0 -2.545752 2.376370 0.737535 40 1 0 -3.098097 0.297933 -3.222535 41 1 0 -3.475482 -0.754006 3.118343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2645483 0.0962693 0.0867264 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2923.7269558158 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74592662 A.U. after 9 cycles Convg = 0.9136D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000184501 RMS 0.000032877 Step number 49 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.53D+00 RLast= 2.05D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00158 0.00249 0.00322 0.00385 0.00424 Eigenvalues --- 0.00466 0.00527 0.00863 0.01165 0.01483 Eigenvalues --- 0.02104 0.02196 0.02226 0.02336 0.02358 Eigenvalues --- 0.02395 0.02846 0.02890 0.03063 0.03330 Eigenvalues --- 0.03640 0.03761 0.04244 0.04397 0.04887 Eigenvalues --- 0.05056 0.05161 0.05348 0.05424 0.05444 Eigenvalues --- 0.05649 0.05982 0.06146 0.06341 0.06682 Eigenvalues --- 0.06987 0.07621 0.08082 0.09333 0.11753 Eigenvalues --- 0.11922 0.14191 0.14309 0.14747 0.15120 Eigenvalues --- 0.15598 0.15894 0.15958 0.15990 0.16004 Eigenvalues --- 0.16019 0.16046 0.16268 0.16474 0.16843 Eigenvalues --- 0.17109 0.17439 0.18676 0.19813 0.20295 Eigenvalues --- 0.21212 0.22108 0.23196 0.23608 0.23875 Eigenvalues --- 0.24139 0.24859 0.24923 0.25020 0.25085 Eigenvalues --- 0.25471 0.26021 0.26485 0.27892 0.28103 Eigenvalues --- 0.29849 0.32244 0.33907 0.34227 0.34265 Eigenvalues --- 0.34314 0.34433 0.34563 0.34671 0.38116 Eigenvalues --- 0.38725 0.39754 0.41425 0.42414 0.43326 Eigenvalues --- 0.44037 0.44457 0.47666 0.50208 0.50781 Eigenvalues --- 0.51089 0.51268 0.52174 0.53289 0.53604 Eigenvalues --- 0.55678 0.56440 0.59948 0.61101 0.61826 Eigenvalues --- 0.62321 0.64818 0.76312 0.77233 0.77571 Eigenvalues --- 0.84660 0.89967 0.92897 0.98303 0.99781 Eigenvalues --- 1.01065 1.132401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.441 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.06689 -0.54494 -0.90951 0.15181 0.55586 DIIS coeff's: -0.28409 -0.10176 0.02119 0.01456 0.01498 DIIS coeff's: 0.05470 -0.01277 -0.00871 -0.04763 0.02942 Cosine: 0.936 > 0.500 Length: 1.214 GDIIS step was calculated using 15 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00453951 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16793 -0.00018 -0.00061 -0.00024 -0.00085 3.16709 R2 3.00842 -0.00012 0.00035 0.00004 0.00039 3.00881 R3 3.00267 0.00018 -0.00005 0.00012 0.00007 3.00274 R4 2.79024 0.00004 0.00004 -0.00001 0.00004 2.79028 R5 3.05887 0.00008 0.00061 0.00007 0.00068 3.05955 R6 3.01188 -0.00010 0.00003 -0.00010 -0.00007 3.01181 R7 3.03349 0.00009 -0.00030 0.00008 -0.00022 3.03327 R8 2.80225 -0.00005 -0.00009 -0.00002 -0.00011 2.80214 R9 2.74333 -0.00016 -0.00027 -0.00016 -0.00043 2.74290 R10 1.87515 0.00000 0.00012 0.00001 0.00013 1.87528 R11 1.83711 0.00001 0.00011 -0.00004 0.00007 1.83718 R12 1.83795 0.00000 0.00005 -0.00002 0.00004 1.83799 R13 2.69141 0.00000 -0.00007 0.00000 -0.00007 2.69135 R14 1.83390 -0.00000 0.00001 -0.00001 0.00001 1.83391 R15 2.69092 0.00007 -0.00000 0.00018 0.00017 2.69110 R16 2.70996 -0.00007 -0.00058 0.00004 -0.00054 2.70942 R17 2.56121 0.00004 -0.00004 0.00003 -0.00001 2.56120 R18 1.90730 0.00001 0.00010 -0.00004 0.00006 1.90736 R19 1.90655 0.00001 0.00010 -0.00004 0.00006 1.90661 R20 2.74825 -0.00003 -0.00003 -0.00005 -0.00008 2.74817 R21 2.62031 0.00001 0.00013 -0.00000 0.00013 2.62044 R22 2.61785 0.00001 -0.00002 0.00000 -0.00001 2.61783 R23 2.61678 0.00001 0.00010 -0.00003 0.00008 2.61685 R24 2.47205 -0.00000 -0.00001 -0.00000 -0.00001 2.47204 R25 2.54283 -0.00001 0.00004 -0.00000 0.00003 2.54286 R26 2.53280 0.00000 -0.00002 0.00002 -0.00000 2.53280 R27 2.53714 -0.00002 -0.00007 0.00001 -0.00006 2.53708 R28 2.52838 -0.00000 0.00001 0.00000 0.00001 2.52838 R29 2.88459 0.00004 0.00028 -0.00004 0.00024 2.88483 R30 2.06807 0.00001 0.00005 -0.00004 0.00001 2.06808 R31 2.06300 0.00002 0.00002 -0.00002 -0.00000 2.06300 R32 2.90538 -0.00003 -0.00010 -0.00005 -0.00014 2.90524 R33 2.07157 -0.00001 0.00003 -0.00003 0.00001 2.07158 R34 2.91964 -0.00001 0.00007 -0.00007 -0.00000 2.91963 R35 2.07193 0.00001 0.00014 0.00001 0.00015 2.07208 R36 2.88176 -0.00000 -0.00000 0.00005 0.00005 2.88181 R37 2.07737 -0.00001 0.00000 0.00003 0.00003 2.07739 R38 2.06396 0.00000 0.00001 0.00002 0.00002 2.06399 R39 2.06369 -0.00001 -0.00006 0.00004 -0.00003 2.06366 R40 2.66563 -0.00000 -0.00004 0.00002 -0.00001 2.66562 R41 2.64262 0.00001 -0.00005 0.00003 -0.00003 2.64259 R42 2.04660 0.00000 0.00002 -0.00001 0.00001 2.04661 R43 2.05592 0.00000 0.00003 -0.00001 0.00001 2.05593 A1 1.75729 -0.00001 0.00019 -0.00003 0.00017 1.75745 A2 1.79695 0.00002 0.00025 0.00003 0.00028 1.79723 A3 1.95234 0.00001 0.00018 -0.00000 0.00018 1.95253 A4 1.78396 -0.00001 -0.00024 -0.00008 -0.00032 1.78364 A5 2.03456 -0.00002 -0.00062 0.00010 -0.00053 2.03403 A6 2.09457 0.00000 0.00028 -0.00002 0.00026 2.09484 A7 1.86589 0.00003 0.00028 0.00024 0.00052 1.86640 A8 1.78578 -0.00004 -0.00043 -0.00007 -0.00050 1.78529 A9 1.96391 0.00002 -0.00026 -0.00013 -0.00039 1.96352 A10 1.77769 -0.00001 -0.00021 -0.00009 -0.00030 1.77739 A11 1.98724 -0.00003 -0.00003 -0.00021 -0.00024 1.98700 A12 2.05968 0.00004 0.00061 0.00029 0.00090 2.06058 A13 2.18180 0.00015 0.00126 0.00030 0.00156 2.18336 A14 2.10139 0.00005 -0.00026 0.00004 -0.00022 2.10118 A15 1.94192 -0.00000 0.00010 0.00007 0.00017 1.94209 A16 1.98328 0.00000 -0.00004 -0.00002 -0.00006 1.98322 A17 1.96236 -0.00002 0.00016 0.00012 0.00028 1.96264 A18 1.88802 -0.00001 0.00015 -0.00013 0.00003 1.88804 A19 1.93414 0.00001 0.00002 0.00005 0.00008 1.93422 A20 2.06003 0.00000 0.00006 -0.00006 0.00001 2.06004 A21 2.08011 -0.00001 0.00003 -0.00006 -0.00002 2.08008 A22 2.07915 -0.00000 -0.00018 -0.00001 -0.00018 2.07897 A23 2.25124 0.00002 -0.00007 0.00005 -0.00002 2.25121 A24 2.18573 -0.00001 -0.00005 -0.00004 -0.00009 2.18563 A25 1.84119 -0.00001 -0.00001 -0.00001 -0.00002 1.84117 A26 1.80833 -0.00000 -0.00005 0.00002 -0.00004 1.80829 A27 2.06286 -0.00000 -0.00005 0.00003 -0.00002 2.06284 A28 1.94907 0.00000 -0.00001 0.00001 -0.00000 1.94906 A29 1.95548 0.00000 0.00025 -0.00003 0.00022 1.95569 A30 1.90342 -0.00000 0.00016 0.00003 0.00019 1.90361 A31 1.82122 0.00001 -0.00009 0.00013 0.00005 1.82126 A32 1.91930 -0.00000 -0.00067 -0.00004 -0.00071 1.91859 A33 1.93379 0.00000 0.00034 -0.00011 0.00023 1.93402 A34 1.92859 -0.00001 0.00005 0.00003 0.00008 1.92867 A35 1.92104 0.00001 -0.00008 -0.00002 -0.00009 1.92094 A36 1.86248 -0.00002 -0.00005 -0.00008 -0.00012 1.86236 A37 1.89891 -0.00000 -0.00001 -0.00009 -0.00010 1.89881 A38 1.99431 0.00002 0.00011 0.00013 0.00024 1.99455 A39 1.84355 0.00000 -0.00010 0.00019 0.00009 1.84365 A40 1.94265 0.00000 0.00011 -0.00014 -0.00003 1.94261 A41 1.93872 0.00000 0.00060 -0.00013 0.00047 1.93918 A42 1.84767 0.00001 0.00029 -0.00007 0.00023 1.84789 A43 1.87932 0.00001 0.00011 0.00015 0.00026 1.87958 A44 1.97319 -0.00002 -0.00085 0.00016 -0.00068 1.97251 A45 1.90200 0.00000 -0.00047 -0.00007 -0.00055 1.90146 A46 1.92041 0.00000 0.00039 -0.00004 0.00035 1.92076 A47 1.94749 -0.00000 0.00049 -0.00013 0.00036 1.94785 A48 1.86920 -0.00000 -0.00010 0.00001 -0.00009 1.86912 A49 1.93538 0.00000 -0.00006 -0.00004 -0.00010 1.93528 A50 1.78387 0.00000 -0.00011 0.00007 -0.00004 1.78383 A51 1.95855 -0.00000 -0.00011 0.00005 -0.00006 1.95848 A52 1.96276 0.00000 -0.00009 0.00003 -0.00006 1.96270 A53 1.78984 0.00001 0.00010 -0.00000 0.00010 1.78994 A54 1.96179 -0.00000 0.00011 -0.00012 -0.00001 1.96178 A55 1.92131 -0.00000 -0.00000 0.00002 0.00002 1.92132 A56 1.94800 0.00000 -0.00010 0.00007 -0.00003 1.94797 A57 1.92961 -0.00001 0.00009 -0.00000 0.00009 1.92970 A58 1.91085 0.00000 -0.00018 0.00003 -0.00015 1.91070 A59 2.07422 -0.00000 -0.00001 0.00002 0.00001 2.07423 A60 2.13265 -0.00000 0.00005 -0.00001 0.00003 2.13269 A61 2.07614 0.00000 -0.00004 -0.00001 -0.00004 2.07610 A62 2.25184 -0.00000 0.00006 -0.00002 0.00004 2.25188 A63 1.83118 0.00000 -0.00003 0.00001 -0.00003 1.83116 A64 2.20015 0.00000 -0.00003 0.00001 -0.00002 2.20013 A65 2.30692 0.00000 -0.00012 0.00003 -0.00009 2.30683 A66 1.94687 -0.00000 0.00005 -0.00002 0.00003 1.94690 A67 2.02938 -0.00000 0.00007 -0.00002 0.00006 2.02944 A68 1.99695 0.00001 0.00005 -0.00000 0.00005 1.99700 A69 2.10168 -0.00000 -0.00001 -0.00000 -0.00001 2.10167 A70 2.18454 -0.00000 -0.00004 0.00000 -0.00004 2.18449 A71 2.24873 -0.00000 0.00005 -0.00003 0.00003 2.24876 A72 2.01331 0.00000 0.00001 -0.00001 -0.00001 2.01330 A73 2.02114 0.00000 -0.00006 0.00004 -0.00002 2.02112 D1 -2.60812 -0.00002 0.00241 0.00079 0.00320 -2.60492 D2 -0.76982 -0.00002 0.00228 0.00071 0.00298 -0.76684 D3 1.50240 0.00000 0.00293 0.00070 0.00363 1.50603 D4 -2.00914 -0.00002 0.00303 0.00071 0.00374 -2.00540 D5 2.42537 -0.00004 0.00277 0.00071 0.00349 2.42885 D6 0.10622 -0.00003 0.00308 0.00074 0.00381 0.11003 D7 0.69852 0.00001 -0.00144 -0.00070 -0.00214 0.69639 D8 2.51629 0.00000 -0.00123 -0.00074 -0.00197 2.51432 D9 -1.48383 -0.00002 -0.00210 -0.00070 -0.00280 -1.48663 D10 -1.75942 -0.00004 -0.00268 -0.00034 -0.00302 -1.76244 D11 2.66278 -0.00002 -0.00238 -0.00029 -0.00267 2.66011 D12 0.43472 -0.00006 -0.00269 -0.00052 -0.00321 0.43151 D13 -0.81322 -0.00004 -0.00514 -0.00282 -0.00796 -0.82118 D14 1.05351 -0.00008 -0.00560 -0.00286 -0.00845 1.04505 D15 -2.99325 -0.00006 -0.00500 -0.00269 -0.00769 -3.00094 D16 -1.19427 0.00009 0.00484 0.00361 0.00845 -1.18583 D17 -3.12264 0.00008 0.00474 0.00340 0.00814 -3.11450 D18 0.97124 0.00011 0.00456 0.00356 0.00812 0.97936 D19 1.29479 0.00000 -0.00048 -0.00025 -0.00073 1.29406 D20 -0.83419 0.00001 0.00011 -0.00021 -0.00010 -0.83429 D21 -2.89520 0.00002 0.00002 -0.00032 -0.00031 -2.89550 D22 -1.12044 -0.00001 0.00718 0.00030 0.00748 -1.11296 D23 -3.05908 -0.00001 0.00713 0.00027 0.00740 -3.05168 D24 1.07671 -0.00001 0.00735 0.00024 0.00759 1.08430 D25 -2.32805 -0.00000 -0.00046 -0.00018 -0.00064 -2.32869 D26 -0.15500 0.00000 -0.00039 -0.00009 -0.00048 -0.15548 D27 1.94281 -0.00001 -0.00030 -0.00035 -0.00064 1.94217 D28 1.91958 -0.00002 0.00011 0.00015 0.00025 1.91984 D29 -0.22863 0.00000 0.00060 0.00007 0.00067 -0.22797 D30 -2.28229 -0.00001 -0.00005 0.00008 0.00002 -2.28226 D31 -0.19373 -0.00001 -0.00015 -0.00023 -0.00038 -0.19411 D32 2.96766 -0.00001 -0.00012 -0.00015 -0.00027 2.96739 D33 -2.95600 0.00001 0.00006 0.00015 0.00021 -2.95579 D34 0.20540 0.00001 0.00008 0.00023 0.00032 0.20571 D35 1.21940 0.00001 -0.00072 0.00033 -0.00039 1.21901 D36 -0.87557 0.00002 -0.00069 0.00036 -0.00033 -0.87590 D37 -3.01674 0.00001 -0.00082 0.00032 -0.00050 -3.01725 D38 -1.79859 0.00000 0.00095 0.00035 0.00130 -1.79729 D39 2.38962 0.00002 0.00098 0.00038 0.00136 2.39098 D40 0.24845 0.00000 0.00085 0.00034 0.00118 0.24963 D41 0.09183 -0.00001 0.00165 -0.00025 0.00140 0.09323 D42 -3.05660 -0.00001 0.00129 -0.00003 0.00126 -3.05534 D43 3.12874 -0.00000 0.00023 -0.00027 -0.00003 3.12870 D44 -0.01970 -0.00000 -0.00012 -0.00005 -0.00017 -0.01987 D45 3.06382 0.00001 -0.00121 0.00007 -0.00114 3.06268 D46 -0.08460 0.00001 -0.00125 -0.00005 -0.00130 -0.08590 D47 0.02184 0.00000 0.00014 0.00008 0.00022 0.02205 D48 -3.12658 0.00000 0.00010 -0.00004 0.00005 -3.12653 D49 -3.13526 0.00000 -0.00016 0.00004 -0.00012 -3.13537 D50 -0.00029 -0.00000 0.00001 0.00003 0.00004 -0.00025 D51 -0.01339 -0.00000 -0.00010 -0.00007 -0.00016 -0.01355 D52 3.13541 0.00000 -0.00005 0.00006 0.00001 3.13542 D53 -3.11348 0.00000 0.00010 0.00006 0.00017 -3.11331 D54 0.00896 -0.00000 0.00008 -0.00001 0.00007 0.00903 D55 -0.00302 0.00000 -0.00006 0.00007 0.00002 -0.00301 D56 3.14088 -0.00000 -0.00007 -0.00001 -0.00008 3.14080 D57 3.13794 0.00000 -0.00028 0.00010 -0.00017 3.13777 D58 0.00453 -0.00000 0.00015 -0.00016 -0.00001 0.00452 D59 -0.00371 0.00000 -0.00005 0.00001 -0.00005 -0.00375 D60 3.13557 0.00000 -0.00003 0.00009 0.00005 3.13562 D61 1.08684 0.00001 -0.00146 0.00040 -0.00106 1.08578 D62 -3.12210 0.00001 -0.00124 0.00033 -0.00091 -3.12301 D63 -0.98084 0.00000 -0.00166 0.00034 -0.00132 -0.98216 D64 -3.07647 0.00001 -0.00157 0.00040 -0.00117 -3.07764 D65 -1.00223 0.00001 -0.00134 0.00033 -0.00102 -1.00325 D66 1.13903 0.00000 -0.00177 0.00033 -0.00143 1.13760 D67 -0.93929 -0.00001 -0.00173 0.00033 -0.00140 -0.94069 D68 1.13496 -0.00001 -0.00151 0.00026 -0.00125 1.13371 D69 -3.00696 -0.00001 -0.00193 0.00027 -0.00166 -3.00863 D70 0.47450 -0.00001 0.00002 0.00005 0.00007 0.47457 D71 2.56878 -0.00000 0.00002 0.00007 0.00009 2.56887 D72 -1.57931 -0.00001 -0.00014 0.00005 -0.00009 -1.57940 D73 2.60192 -0.00001 -0.00003 0.00006 0.00002 2.60194 D74 -1.58698 -0.00000 -0.00003 0.00008 0.00004 -1.58694 D75 0.54812 -0.00001 -0.00019 0.00005 -0.00014 0.54797 D76 -1.59496 0.00000 -0.00000 0.00029 0.00029 -1.59468 D77 0.49932 0.00001 -0.00000 0.00031 0.00031 0.49963 D78 2.63442 0.00001 -0.00016 0.00029 0.00012 2.63454 D79 -1.47736 -0.00001 -0.00062 -0.00002 -0.00064 -1.47800 D80 0.51486 -0.00001 -0.00059 -0.00002 -0.00061 0.51425 D81 2.62149 -0.00000 -0.00083 0.00009 -0.00073 2.62075 D82 2.67958 -0.00000 -0.00106 0.00009 -0.00096 2.67862 D83 -1.61138 -0.00000 -0.00103 0.00009 -0.00094 -1.61232 D84 0.49524 0.00000 -0.00127 0.00021 -0.00106 0.49419 D85 0.54859 0.00001 -0.00014 0.00010 -0.00004 0.54856 D86 2.54082 0.00001 -0.00011 0.00010 -0.00001 2.54081 D87 -1.63574 0.00001 -0.00035 0.00022 -0.00013 -1.63587 D88 1.46238 0.00000 0.00087 -0.00018 0.00068 1.46307 D89 -0.64145 -0.00000 0.00072 -0.00007 0.00065 -0.64080 D90 -2.77291 0.00000 0.00096 -0.00016 0.00080 -2.77211 D91 -0.58676 0.00001 0.00041 -0.00007 0.00034 -0.58642 D92 -2.69059 0.00000 0.00027 0.00004 0.00030 -2.69029 D93 1.46114 0.00000 0.00050 -0.00005 0.00045 1.46159 D94 -2.69045 0.00001 0.00066 -0.00020 0.00046 -2.68999 D95 1.48890 0.00000 0.00052 -0.00009 0.00043 1.48933 D96 -0.64256 0.00000 0.00075 -0.00018 0.00058 -0.64198 D97 -0.03471 -0.00000 0.00015 -0.00020 -0.00005 -0.03476 D98 3.11376 -0.00000 -0.00003 -0.00019 -0.00022 3.11354 D99 3.12671 -0.00000 0.00018 -0.00012 0.00006 3.12676 D100 -0.00801 -0.00000 0.00000 -0.00011 -0.00011 -0.00812 D101 0.01307 0.00000 0.00007 0.00001 0.00008 0.01315 D102 -3.13400 -0.00000 0.00021 0.00000 0.00022 -3.13379 D103 -3.13511 0.00000 -0.00027 0.00022 -0.00005 -3.13515 D104 0.00101 0.00000 -0.00013 0.00021 0.00009 0.00109 Item Value Threshold Converged? Maximum Force 0.000185 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.037738 0.010000 NO RMS Displacement 0.004542 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.924102 0.000000 3 O 1.675950 1.619044 0.000000 4 O 1.592196 4.023459 2.516801 0.000000 5 O 1.588982 3.159279 2.555271 2.475649 0.000000 6 O 3.779574 1.593782 2.581644 5.018792 4.337880 7 O 4.087022 1.605139 2.510794 4.750820 4.322538 8 O 5.414990 7.110157 5.692076 4.884143 6.938856 9 O 3.914833 5.297303 3.798926 2.935668 5.222711 10 O 1.476552 3.655603 2.613952 2.610811 2.655765 11 O 3.204344 1.482829 2.580247 4.444415 2.709750 12 N 8.897545 9.910301 8.799014 7.445097 9.222662 13 N 5.942255 7.222159 5.814099 4.623671 6.979642 14 N 7.588137 8.382879 7.206637 6.273418 8.375396 15 N 7.430079 9.013469 7.728751 5.883629 7.705636 16 N 5.679790 7.610165 6.122628 4.097068 6.330693 17 C 2.641970 5.196411 3.601708 1.451479 3.742882 18 C 5.275039 6.691551 5.217405 4.147643 6.544281 19 C 3.291780 5.282572 3.700235 2.470054 4.714010 20 C 4.685050 6.759758 5.204936 3.849204 6.086674 21 C 5.592379 7.513621 5.944152 4.438936 6.875142 22 C 7.737357 8.991037 7.762946 6.236394 8.149976 23 C 6.061877 7.571168 6.151182 4.565528 6.846687 24 C 7.103273 8.270828 6.994792 5.648842 7.756798 25 C 6.919321 7.750081 6.510602 5.694423 7.907293 26 C 6.457632 8.350792 6.953381 4.876252 6.828949 27 H 2.157274 2.619833 2.571401 3.290946 0.992353 28 H 4.188746 2.171377 2.762331 4.612184 4.226194 29 H 4.012780 2.174271 2.709232 5.068765 4.855612 30 H 5.126497 6.790650 5.457250 4.872021 6.671133 31 H 9.356267 10.402948 9.333806 7.908076 9.530227 32 H 9.224706 9.983835 8.948482 7.837168 9.611526 33 H 2.807685 5.613504 4.101144 2.083840 3.824357 34 H 3.494404 5.961864 4.383208 2.020912 4.328009 35 H 5.920707 6.996918 5.637813 4.979743 7.273422 36 H 2.937737 4.664416 3.190262 2.688703 4.500548 37 H 4.866160 7.256332 5.696272 4.063612 6.157494 38 H 6.606026 8.444254 6.905567 5.514245 7.932164 39 H 5.708995 7.852997 6.249668 4.373798 6.814550 40 H 7.280750 7.845709 6.697374 6.217086 8.377106 41 H 6.517335 8.638351 7.242436 4.974763 6.737893 6 7 8 9 10 6 O 0.000000 7 O 2.483171 0.000000 8 O 7.066380 7.628236 0.000000 9 O 5.823069 5.435696 3.062067 0.000000 10 O 3.939830 5.006248 4.955224 4.364362 0.000000 11 O 2.578732 2.648519 8.142581 6.348754 3.959483 12 N 11.075976 9.352331 8.927053 6.566019 9.989916 13 N 7.920427 7.012968 4.401495 2.358752 6.581436 14 N 9.221366 7.787762 6.586561 4.366597 8.469008 15 N 10.219749 8.825164 7.747178 5.558653 8.433422 16 N 8.606903 7.687014 5.386849 3.463410 6.437689 17 C 5.930538 5.909654 3.763748 2.441834 2.990374 18 C 7.169048 6.706474 2.975578 1.424068 5.637146 19 C 5.705936 5.828708 2.456758 1.433765 3.365078 20 C 7.024623 7.308953 1.424199 2.377964 4.460372 21 C 7.938163 7.795389 2.372893 2.377010 5.681706 22 C 10.124876 8.596603 7.692909 5.379457 8.761968 23 C 8.488346 7.407627 5.310731 3.143666 6.856102 24 C 9.254226 7.862454 6.535907 4.244172 8.029275 25 C 8.421995 7.260253 5.395717 3.356703 7.643904 26 C 9.494673 8.374720 6.702350 4.712857 7.341345 27 H 3.812197 3.854125 7.561395 5.821197 3.084690 28 H 3.369089 0.972621 7.898748 5.422457 5.324628 29 H 0.972193 2.684328 6.478511 5.365292 4.089278 30 H 6.602220 7.464408 0.970465 3.507883 4.436643 31 H 11.651322 9.867365 9.727681 7.334253 10.498135 32 H 11.091519 9.283739 9.118052 6.713982 10.326259 33 H 6.228518 6.552973 3.911365 3.380964 2.708910 34 H 6.837075 6.511297 4.226541 2.670313 4.024468 35 H 7.284248 6.893633 2.972116 2.058049 6.182929 36 H 4.850413 5.347060 2.542889 2.052685 2.725190 37 H 7.548275 7.974949 2.086391 3.302759 4.481412 38 H 8.753513 8.684714 2.484151 3.283111 6.581733 39 H 8.451935 8.163779 3.303043 2.885629 5.921479 40 H 8.341128 7.274259 5.349780 3.610471 7.907478 41 H 9.819713 8.821354 7.093629 5.315048 7.349790 11 12 13 14 15 11 O 0.000000 12 N 10.528722 0.000000 13 N 8.222024 4.629055 0.000000 14 N 9.354848 3.064969 2.264658 0.000000 15 N 9.479797 2.325367 4.045382 3.715676 0.000000 16 N 8.223454 4.173230 2.463685 3.592768 2.415794 17 C 5.748894 7.376854 4.060774 6.032060 5.683359 18 C 7.760520 6.056532 1.454269 3.646398 5.211502 19 C 6.169715 7.562897 3.477970 5.629408 6.193403 20 C 7.650329 7.936248 3.666627 5.930666 6.536703 21 C 8.453850 6.727753 2.513382 4.704242 5.506961 22 C 9.621423 1.355328 3.528233 2.555413 1.345625 23 C 8.372751 3.651747 1.386676 2.301232 2.682186 24 C 9.076762 2.421535 2.208339 1.384780 2.374468 25 C 8.833880 4.276996 1.385298 1.308150 4.431122 26 C 8.806648 3.541126 3.567698 4.026728 1.340301 27 H 1.820960 9.834089 7.634227 8.932759 8.458983 28 H 2.891307 8.668107 6.762749 7.350201 8.193862 29 H 3.420012 10.844808 7.451488 8.774713 10.079273 30 H 7.778375 9.687903 5.183985 7.379264 8.429786 31 H 10.903555 1.009330 5.510089 4.059731 2.503390 32 H 10.692035 1.008933 4.726493 2.783390 3.230816 33 H 6.007878 8.295252 5.016165 7.048773 6.454799 34 H 6.464243 6.504309 3.607723 5.454777 4.681103 35 H 8.197906 6.598455 2.043485 3.849407 6.059407 36 H 5.620727 8.479403 4.342935 6.418555 7.190300 37 H 7.985046 8.430622 4.473234 6.713939 6.799560 38 H 9.443530 7.169744 3.054652 5.036357 6.120725 39 H 8.653568 6.188521 2.605775 4.636729 4.719945 40 H 9.049454 5.189482 2.147358 2.125083 5.510223 41 H 8.938849 4.380577 4.489611 5.113895 2.056418 16 17 18 19 20 16 N 0.000000 17 C 3.515246 0.000000 18 C 3.149749 3.360855 0.000000 19 C 3.886119 1.526588 2.352715 0.000000 20 C 4.131093 2.561619 2.389248 1.545004 0.000000 21 C 3.222205 3.231487 1.537386 2.389331 1.524987 22 C 2.818872 6.068075 4.895031 6.285205 6.640789 23 C 1.342567 4.087643 2.564201 4.017387 4.287523 24 C 2.442982 5.377655 3.637495 5.297194 5.619430 25 C 3.524923 5.324296 2.521524 4.657419 4.889476 26 C 1.337963 4.507486 4.451470 5.118976 5.412447 27 H 7.162616 4.599221 7.194478 5.405035 6.826413 28 H 7.274255 5.849297 6.646487 5.919972 7.428912 29 H 8.385860 5.810841 6.637111 5.342017 6.578256 30 H 6.040447 3.856315 3.741601 2.648273 1.957669 31 H 4.713583 7.910140 6.906512 8.251283 8.663069 32 H 4.770019 7.813788 6.176049 7.842827 8.243518 33 H 4.291756 1.094382 4.205377 2.160314 2.788555 34 H 2.530827 1.091695 3.240504 2.169449 2.859725 35 H 4.160856 4.263437 1.096232 3.018651 2.910583 36 H 4.939041 2.149349 3.137877 1.096495 2.179682 37 H 4.403797 2.651966 3.349889 2.209005 1.099310 38 H 4.000226 4.280111 2.199167 3.339349 2.178391 39 H 2.437574 3.143026 2.170059 2.825845 2.165190 40 H 4.513285 5.852812 2.785551 4.946357 5.126225 41 H 2.059358 4.597217 5.178566 5.461331 5.725862 21 22 23 24 25 21 C 0.000000 22 C 5.476991 0.000000 23 C 3.153705 2.385771 0.000000 24 C 4.413601 1.410584 1.398400 0.000000 25 C 3.726917 3.512125 2.206370 2.116896 0.000000 26 C 4.518977 2.304606 2.217976 2.662196 4.354748 27 H 7.641580 8.824433 7.574475 8.408978 8.461819 28 H 7.773706 7.976091 7.007173 7.357034 6.970576 29 H 7.454674 9.891924 8.155566 8.918074 7.894321 30 H 3.222305 8.434592 6.051789 7.303870 6.187490 31 H 7.502671 2.035054 4.418728 3.313027 5.252487 32 H 7.013172 2.046523 3.999508 2.625994 4.083086 33 H 3.751753 6.967567 5.016717 6.344791 6.323068 34 H 3.035038 5.174477 3.324306 4.619545 4.914154 35 H 2.188576 5.560718 3.377824 4.202418 2.564363 36 H 3.293659 7.237371 5.000647 6.212516 5.382206 37 H 2.194243 7.098708 4.848333 6.229328 5.772445 38 H 1.092216 5.997656 3.800210 4.904832 4.032275 39 H 1.092043 4.892320 2.728000 4.044498 3.914112 40 H 4.073691 4.546321 3.234522 3.174216 1.083018 41 H 5.015960 3.266193 3.206853 3.749805 5.390856 26 27 28 29 30 26 C 0.000000 27 H 7.659140 0.000000 28 H 7.837722 3.829354 0.000000 29 H 9.361171 4.480853 3.596848 0.000000 30 H 7.336287 7.238211 7.827297 6.041526 0.000000 31 H 3.835105 10.141157 9.125077 11.488049 10.463298 32 H 4.344349 10.158684 8.613327 10.809174 9.890890 33 H 5.200867 4.710657 6.568306 6.175340 3.820830 34 H 3.457225 5.233173 6.308169 6.720170 4.521374 35 H 5.424828 7.836918 6.925847 6.631696 3.755842 36 H 6.145427 5.053926 5.607242 4.449897 2.365559 37 H 5.569937 6.966300 8.083386 7.196837 2.347104 38 H 5.226086 8.685219 8.702318 8.197147 3.430774 39 H 3.644679 7.658392 8.033441 8.066651 4.062341 40 H 5.418378 8.858616 7.090763 7.715181 6.122251 41 H 1.087954 7.618382 8.284646 9.767028 7.652187 31 32 33 34 35 31 H 0.000000 32 H 1.740034 0.000000 33 H 8.782890 8.789545 0.000000 34 H 6.995295 7.024754 1.796236 0.000000 35 H 7.514885 6.569026 5.058323 4.283710 0.000000 36 H 9.175905 8.699346 2.515142 3.061023 3.532555 37 H 9.080340 8.844039 2.470814 2.897393 3.960285 38 H 7.983814 7.401761 4.696932 4.092173 2.404929 39 H 6.875673 6.612436 3.630154 2.606989 3.043944 40 H 6.181853 4.853228 6.830740 5.607751 2.378793 41 H 4.483376 5.261686 5.101779 3.520387 6.211301 36 37 38 39 40 36 H 0.000000 37 H 2.773536 0.000000 38 H 4.104885 2.721101 0.000000 39 H 3.868396 2.415645 1.783482 0.000000 40 H 5.510139 6.107677 4.221452 4.506784 0.000000 41 H 6.469729 5.682081 5.746639 4.041545 6.438621 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.687507 0.142650 1.201156 2 15 0 4.190117 -1.352455 -0.813093 3 8 0 2.889831 -0.520626 -0.324603 4 8 0 1.105513 0.050761 1.355877 5 8 0 3.186949 -1.018522 2.164017 6 8 0 5.079172 -0.355725 -1.682720 7 8 0 3.575881 -2.315192 -1.941066 8 8 0 -0.277545 4.178574 -0.858433 9 8 0 -0.492410 1.124055 -0.860614 10 8 0 3.282784 1.490386 1.298407 11 8 0 4.920637 -1.977902 0.315596 12 7 0 -5.555247 -2.973379 -0.029160 13 7 0 -2.767957 0.558631 -1.117307 14 7 0 -4.111051 -1.066074 -1.945019 15 7 0 -4.460119 -1.830565 1.674366 16 7 0 -2.990891 0.046578 1.282244 17 6 0 0.304957 1.258334 1.443455 18 6 0 -1.788598 1.632887 -1.158868 19 6 0 0.176002 1.959683 0.093658 20 6 0 -0.650678 3.262879 0.166564 21 6 0 -2.056631 2.771607 -0.161356 22 6 0 -4.700663 -1.996395 0.360842 23 6 0 -3.242560 -0.147307 -0.022193 24 6 0 -4.074008 -1.133422 -0.562374 25 6 0 -3.320194 -0.062533 -2.225567 26 6 0 -3.638655 -0.839407 2.047474 27 1 0 3.990314 -1.470471 1.796443 28 1 0 2.974593 -2.984235 -1.571165 29 1 0 4.570519 0.145551 -2.342383 30 1 0 0.645603 4.438817 -0.710531 31 1 0 -5.848431 -3.650057 0.659969 32 1 0 -5.617301 -3.210849 -1.007782 33 1 0 0.758206 1.935596 2.173902 34 1 0 -0.668837 0.912470 1.795451 35 1 0 -1.795186 1.998825 -2.192198 36 1 0 1.179275 2.172116 -0.294438 37 1 0 -0.591945 3.737466 1.156412 38 1 0 -2.670196 3.566135 -0.591704 39 1 0 -2.544290 2.379216 0.733505 40 1 0 -3.092812 0.292400 -3.223188 41 1 0 -3.477325 -0.746655 3.119394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2643006 0.0963882 0.0868253 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.0396418375 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74592973 A.U. after 9 cycles Convg = 0.9400D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000174024 RMS 0.000032491 Step number 50 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D+00 RLast= 2.70D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00146 0.00243 0.00301 0.00374 0.00429 Eigenvalues --- 0.00450 0.00505 0.00837 0.01165 0.01455 Eigenvalues --- 0.02032 0.02146 0.02201 0.02231 0.02343 Eigenvalues --- 0.02360 0.02415 0.02888 0.03062 0.03250 Eigenvalues --- 0.03374 0.03724 0.04307 0.04409 0.04887 Eigenvalues --- 0.05050 0.05134 0.05349 0.05424 0.05440 Eigenvalues --- 0.05655 0.05979 0.06102 0.06333 0.06682 Eigenvalues --- 0.06987 0.07647 0.08096 0.09334 0.11733 Eigenvalues --- 0.12047 0.14215 0.14455 0.14766 0.15117 Eigenvalues --- 0.15621 0.15901 0.15956 0.15998 0.16005 Eigenvalues --- 0.16039 0.16075 0.16295 0.16580 0.16898 Eigenvalues --- 0.17436 0.17534 0.18846 0.19796 0.20166 Eigenvalues --- 0.21208 0.21968 0.23255 0.23616 0.23867 Eigenvalues --- 0.24123 0.24838 0.24912 0.25018 0.25082 Eigenvalues --- 0.25607 0.25969 0.26430 0.27751 0.28077 Eigenvalues --- 0.29794 0.32163 0.33901 0.34258 0.34263 Eigenvalues --- 0.34366 0.34450 0.34562 0.34672 0.37820 Eigenvalues --- 0.39173 0.39755 0.41452 0.42390 0.43324 Eigenvalues --- 0.44038 0.44460 0.47332 0.50195 0.50779 Eigenvalues --- 0.51093 0.51261 0.52200 0.53298 0.53590 Eigenvalues --- 0.55789 0.56476 0.59602 0.61101 0.61890 Eigenvalues --- 0.62827 0.64401 0.76546 0.77203 0.77646 Eigenvalues --- 0.86232 0.89835 0.92516 0.98702 0.99653 Eigenvalues --- 1.01054 1.165721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.161 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.67729 -1.86777 -0.36535 0.53599 0.27466 DIIS coeff's: -0.35123 -0.04228 0.20046 -0.01947 -0.03235 DIIS coeff's: -0.01779 0.01095 -0.00855 -0.00460 -0.00789 DIIS coeff's: 0.00114 0.01679 Cosine: 0.783 > 0.500 Length: 1.822 GDIIS step was calculated using 17 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00599015 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16709 -0.00008 -0.00119 -0.00021 -0.00139 3.16569 R2 3.00881 -0.00017 0.00019 0.00005 0.00024 3.00905 R3 3.00274 0.00016 0.00045 0.00002 0.00047 3.00321 R4 2.79028 -0.00001 0.00004 -0.00005 -0.00001 2.79027 R5 3.05955 -0.00014 0.00083 -0.00002 0.00081 3.06036 R6 3.01181 -0.00010 -0.00027 -0.00005 -0.00032 3.01149 R7 3.03327 0.00017 -0.00004 0.00006 0.00001 3.03329 R8 2.80214 -0.00003 -0.00020 -0.00002 -0.00022 2.80192 R9 2.74290 -0.00009 -0.00082 -0.00001 -0.00082 2.74207 R10 1.87528 -0.00007 0.00006 -0.00004 0.00003 1.87530 R11 1.83718 -0.00001 0.00005 -0.00001 0.00004 1.83722 R12 1.83799 -0.00001 0.00001 0.00001 0.00003 1.83801 R13 2.69135 0.00003 -0.00002 0.00007 0.00006 2.69140 R14 1.83391 -0.00000 -0.00001 0.00001 0.00000 1.83392 R15 2.69110 0.00005 0.00052 -0.00001 0.00051 2.69160 R16 2.70942 0.00003 -0.00083 0.00020 -0.00062 2.70880 R17 2.56120 0.00005 -0.00005 0.00002 -0.00002 2.56118 R18 1.90736 -0.00001 0.00001 0.00001 0.00002 1.90738 R19 1.90661 -0.00001 0.00002 0.00000 0.00002 1.90663 R20 2.74817 -0.00005 -0.00023 -0.00006 -0.00029 2.74788 R21 2.62044 -0.00003 0.00013 0.00000 0.00013 2.62057 R22 2.61783 0.00002 0.00001 0.00002 0.00003 2.61786 R23 2.61685 -0.00001 0.00008 -0.00002 0.00006 2.61692 R24 2.47204 -0.00000 -0.00003 -0.00000 -0.00003 2.47202 R25 2.54286 -0.00002 0.00003 -0.00002 0.00001 2.54287 R26 2.53280 0.00001 0.00002 -0.00002 -0.00000 2.53280 R27 2.53708 -0.00001 -0.00010 0.00002 -0.00008 2.53701 R28 2.52838 -0.00001 -0.00001 0.00002 0.00001 2.52839 R29 2.88483 0.00001 0.00038 0.00001 0.00039 2.88523 R30 2.06808 0.00001 0.00001 0.00004 0.00005 2.06814 R31 2.06300 0.00002 0.00006 -0.00001 0.00006 2.06306 R32 2.90524 -0.00001 -0.00015 0.00003 -0.00012 2.90512 R33 2.07158 -0.00001 -0.00003 -0.00001 -0.00004 2.07153 R34 2.91963 -0.00002 -0.00008 0.00000 -0.00008 2.91955 R35 2.07208 -0.00001 0.00021 -0.00002 0.00019 2.07226 R36 2.88181 -0.00001 0.00003 -0.00006 -0.00003 2.88178 R37 2.07739 -0.00001 -0.00000 0.00001 0.00001 2.07741 R38 2.06399 -0.00000 0.00003 -0.00000 0.00002 2.06401 R39 2.06366 -0.00000 -0.00000 -0.00003 -0.00003 2.06363 R40 2.66562 -0.00000 -0.00002 0.00003 0.00001 2.66562 R41 2.64259 0.00001 -0.00001 -0.00001 -0.00003 2.64257 R42 2.04661 -0.00000 -0.00000 0.00001 0.00001 2.04661 R43 2.05593 -0.00000 -0.00001 0.00001 -0.00000 2.05593 A1 1.75745 -0.00000 -0.00022 0.00005 -0.00017 1.75729 A2 1.79723 -0.00004 0.00022 0.00015 0.00037 1.79760 A3 1.95253 0.00002 0.00040 0.00002 0.00042 1.95295 A4 1.78364 0.00002 -0.00011 -0.00009 -0.00020 1.78345 A5 2.03403 0.00003 -0.00043 -0.00000 -0.00043 2.03360 A6 2.09484 -0.00002 0.00012 -0.00010 0.00003 2.09486 A7 1.86640 0.00003 0.00076 0.00025 0.00101 1.86741 A8 1.78529 -0.00003 -0.00071 -0.00028 -0.00099 1.78430 A9 1.96352 0.00001 -0.00057 0.00013 -0.00044 1.96309 A10 1.77739 -0.00001 -0.00034 -0.00020 -0.00054 1.77685 A11 1.98700 -0.00003 -0.00035 -0.00019 -0.00053 1.98647 A12 2.06058 0.00003 0.00121 0.00027 0.00148 2.06205 A13 2.18336 -0.00004 0.00153 0.00045 0.00197 2.18533 A14 2.10118 0.00009 0.00028 0.00004 0.00032 2.10150 A15 1.94209 -0.00001 -0.00015 0.00016 0.00002 1.94210 A16 1.98322 0.00001 0.00012 -0.00001 0.00010 1.98333 A17 1.96264 -0.00002 0.00017 0.00008 0.00025 1.96289 A18 1.88804 -0.00000 -0.00001 0.00008 0.00007 1.88811 A19 1.93422 -0.00003 0.00005 -0.00014 -0.00009 1.93413 A20 2.06004 -0.00001 0.00023 -0.00010 0.00017 2.06021 A21 2.08008 -0.00001 0.00017 -0.00010 0.00011 2.08019 A22 2.07897 0.00001 0.00010 -0.00009 0.00005 2.07903 A23 2.25121 -0.00001 0.00015 -0.00001 0.00014 2.25136 A24 2.18563 0.00001 -0.00025 0.00004 -0.00021 2.18542 A25 1.84117 0.00000 -0.00001 -0.00002 -0.00003 1.84114 A26 1.80829 0.00000 -0.00003 0.00001 -0.00001 1.80828 A27 2.06284 0.00000 -0.00001 0.00000 -0.00001 2.06283 A28 1.94906 -0.00000 0.00001 0.00000 0.00001 1.94907 A29 1.95569 -0.00001 -0.00036 0.00010 -0.00027 1.95543 A30 1.90361 -0.00002 0.00033 -0.00006 0.00028 1.90389 A31 1.82126 0.00003 0.00069 -0.00003 0.00066 1.82192 A32 1.91859 0.00005 -0.00064 0.00004 -0.00060 1.91799 A33 1.93402 -0.00003 0.00021 -0.00011 0.00010 1.93412 A34 1.92867 -0.00002 -0.00017 0.00006 -0.00011 1.92856 A35 1.92094 -0.00000 -0.00011 0.00000 -0.00011 1.92084 A36 1.86236 0.00000 -0.00016 0.00005 -0.00011 1.86225 A37 1.89881 -0.00000 -0.00025 -0.00003 -0.00028 1.89854 A38 1.99455 -0.00001 0.00032 0.00003 0.00035 1.99490 A39 1.84365 0.00001 0.00017 -0.00005 0.00012 1.84377 A40 1.94261 0.00000 -0.00000 0.00000 0.00000 1.94261 A41 1.93918 -0.00004 0.00060 -0.00007 0.00054 1.93972 A42 1.84789 0.00001 0.00020 0.00001 0.00021 1.84811 A43 1.87958 0.00001 0.00018 -0.00010 0.00008 1.87966 A44 1.97251 0.00002 -0.00073 0.00015 -0.00057 1.97193 A45 1.90146 0.00002 -0.00077 0.00019 -0.00058 1.90087 A46 1.92076 -0.00002 0.00060 -0.00021 0.00039 1.92115 A47 1.94785 -0.00001 0.00037 0.00002 0.00040 1.94824 A48 1.86912 0.00001 -0.00009 -0.00002 -0.00011 1.86901 A49 1.93528 0.00000 -0.00012 0.00005 -0.00007 1.93521 A50 1.78383 0.00000 -0.00010 -0.00004 -0.00014 1.78369 A51 1.95848 0.00000 -0.00006 0.00005 -0.00001 1.95847 A52 1.96270 -0.00001 0.00001 -0.00009 -0.00008 1.96263 A53 1.78994 0.00001 0.00012 -0.00007 0.00005 1.78999 A54 1.96178 -0.00001 -0.00008 0.00000 -0.00007 1.96171 A55 1.92132 0.00000 0.00013 0.00004 0.00017 1.92149 A56 1.94797 0.00000 -0.00003 -0.00005 -0.00008 1.94789 A57 1.92970 -0.00001 0.00012 -0.00003 0.00009 1.92980 A58 1.91070 0.00001 -0.00023 0.00009 -0.00014 1.91056 A59 2.07423 -0.00000 0.00005 -0.00004 0.00001 2.07424 A60 2.13269 -0.00001 -0.00002 0.00003 0.00001 2.13269 A61 2.07610 0.00001 -0.00002 0.00001 -0.00001 2.07608 A62 2.25188 -0.00002 0.00003 -0.00001 0.00001 2.25189 A63 1.83116 0.00001 -0.00004 0.00002 -0.00002 1.83113 A64 2.20013 0.00001 0.00002 -0.00001 0.00001 2.20014 A65 2.30683 0.00002 -0.00005 0.00001 -0.00004 2.30679 A66 1.94690 -0.00001 0.00004 -0.00001 0.00003 1.94693 A67 2.02944 -0.00002 0.00001 -0.00000 0.00001 2.02945 A68 1.99700 -0.00001 0.00003 -0.00000 0.00003 1.99703 A69 2.10167 0.00000 0.00003 -0.00004 -0.00001 2.10166 A70 2.18449 0.00001 -0.00007 0.00005 -0.00002 2.18447 A71 2.24876 -0.00001 -0.00000 -0.00000 -0.00000 2.24875 A72 2.01330 0.00000 0.00002 -0.00002 0.00000 2.01330 A73 2.02112 0.00000 -0.00001 0.00002 0.00000 2.02113 D1 -2.60492 0.00002 0.00285 0.00114 0.00399 -2.60094 D2 -0.76684 0.00003 0.00272 0.00110 0.00382 -0.76301 D3 1.50603 -0.00002 0.00329 0.00110 0.00439 1.51042 D4 -2.00540 -0.00007 0.00062 0.00052 0.00114 -2.00426 D5 2.42885 -0.00003 0.00049 0.00037 0.00085 2.42970 D6 0.11003 -0.00003 0.00074 0.00057 0.00132 0.11134 D7 0.69639 -0.00000 -0.00097 -0.00058 -0.00155 0.69484 D8 2.51432 -0.00001 -0.00118 -0.00050 -0.00168 2.51263 D9 -1.48663 0.00002 -0.00179 -0.00066 -0.00245 -1.48908 D10 -1.76244 -0.00003 -0.00394 -0.00121 -0.00515 -1.76759 D11 2.66011 -0.00002 -0.00354 -0.00097 -0.00451 2.65561 D12 0.43151 -0.00004 -0.00420 -0.00118 -0.00539 0.42612 D13 -0.82118 -0.00005 -0.00933 -0.00360 -0.01293 -0.83411 D14 1.04505 -0.00007 -0.00999 -0.00390 -0.01389 1.03116 D15 -3.00094 -0.00006 -0.00894 -0.00383 -0.01276 -3.01370 D16 -1.18583 0.00009 0.01218 0.00430 0.01648 -1.16935 D17 -3.11450 0.00007 0.01168 0.00419 0.01587 -3.09863 D18 0.97936 0.00010 0.01163 0.00442 0.01605 0.99541 D19 1.29406 0.00003 0.00857 -0.00018 0.00838 1.30244 D20 -0.83429 -0.00002 0.00937 -0.00025 0.00912 -0.82517 D21 -2.89550 0.00001 0.00904 -0.00028 0.00876 -2.88674 D22 -1.11296 -0.00003 0.00701 -0.00075 0.00626 -1.10670 D23 -3.05168 -0.00004 0.00699 -0.00070 0.00629 -3.04539 D24 1.08430 -0.00004 0.00711 -0.00062 0.00649 1.09079 D25 -2.32869 0.00002 0.00026 -0.00027 -0.00001 -2.32870 D26 -0.15548 0.00001 0.00048 -0.00020 0.00028 -0.15520 D27 1.94217 0.00001 0.00025 -0.00019 0.00006 1.94223 D28 1.91984 0.00000 -0.00078 0.00018 -0.00060 1.91924 D29 -0.22797 -0.00001 -0.00037 0.00002 -0.00035 -0.22832 D30 -2.28226 0.00001 -0.00126 0.00031 -0.00095 -2.28321 D31 -0.19411 -0.00001 0.00079 -0.00037 0.00041 -0.19370 D32 2.96739 -0.00001 0.00073 -0.00043 0.00030 2.96769 D33 -2.95579 0.00001 -0.00101 0.00046 -0.00054 -2.95633 D34 0.20571 0.00001 -0.00106 0.00041 -0.00065 0.20507 D35 1.21901 0.00001 0.00108 0.00002 0.00110 1.22011 D36 -0.87590 0.00002 0.00115 -0.00006 0.00109 -0.87481 D37 -3.01725 0.00001 0.00083 -0.00004 0.00079 -3.01646 D38 -1.79729 -0.00000 0.00238 -0.00008 0.00231 -1.79499 D39 2.39098 0.00000 0.00245 -0.00016 0.00229 2.39328 D40 0.24963 0.00000 0.00213 -0.00014 0.00199 0.25163 D41 0.09323 -0.00002 0.00082 -0.00012 0.00071 0.09394 D42 -3.05534 -0.00001 0.00092 -0.00005 0.00088 -3.05446 D43 3.12870 -0.00001 -0.00029 -0.00003 -0.00033 3.12838 D44 -0.01987 -0.00000 -0.00020 0.00004 -0.00016 -0.02003 D45 3.06268 0.00001 -0.00078 -0.00005 -0.00083 3.06185 D46 -0.08590 0.00001 -0.00098 0.00004 -0.00094 -0.08684 D47 0.02205 -0.00000 0.00025 -0.00013 0.00012 0.02218 D48 -3.12653 0.00000 0.00005 -0.00003 0.00002 -3.12651 D49 -3.13537 0.00000 -0.00004 -0.00001 -0.00006 -3.13543 D50 -0.00025 -0.00000 0.00005 -0.00013 -0.00008 -0.00033 D51 -0.01355 0.00000 -0.00019 0.00016 -0.00003 -0.01358 D52 3.13542 0.00000 0.00003 0.00006 0.00009 3.13550 D53 -3.11331 -0.00000 -0.00009 0.00002 -0.00008 -3.11339 D54 0.00903 -0.00000 -0.00004 0.00007 0.00003 0.00906 D55 -0.00301 -0.00000 0.00009 -0.00002 0.00007 -0.00294 D56 3.14080 0.00000 0.00009 0.00008 0.00017 3.14097 D57 3.13777 0.00000 -0.00010 0.00010 -0.00000 3.13776 D58 0.00452 -0.00000 -0.00022 0.00002 -0.00020 0.00431 D59 -0.00375 0.00000 0.00004 -0.00003 0.00001 -0.00374 D60 3.13562 -0.00000 0.00003 -0.00013 -0.00009 3.13553 D61 1.08578 0.00000 -0.00097 0.00017 -0.00079 1.08499 D62 -3.12301 0.00001 -0.00078 0.00024 -0.00053 -3.12354 D63 -0.98216 0.00001 -0.00106 0.00022 -0.00084 -0.98300 D64 -3.07764 0.00000 -0.00122 0.00019 -0.00103 -3.07867 D65 -1.00325 0.00001 -0.00103 0.00026 -0.00077 -1.00402 D66 1.13760 0.00001 -0.00132 0.00023 -0.00108 1.13652 D67 -0.94069 -0.00001 -0.00173 0.00022 -0.00151 -0.94220 D68 1.13371 -0.00000 -0.00154 0.00029 -0.00125 1.13246 D69 -3.00863 -0.00000 -0.00183 0.00026 -0.00156 -3.01019 D70 0.47457 -0.00001 -0.00042 0.00031 -0.00011 0.47446 D71 2.56887 -0.00000 -0.00042 0.00021 -0.00021 2.56866 D72 -1.57940 0.00000 -0.00068 0.00036 -0.00032 -1.57972 D73 2.60194 -0.00001 -0.00047 0.00036 -0.00011 2.60183 D74 -1.58694 -0.00001 -0.00048 0.00027 -0.00021 -1.58715 D75 0.54797 -0.00001 -0.00073 0.00041 -0.00032 0.54765 D76 -1.59468 -0.00000 -0.00002 0.00031 0.00029 -1.59438 D77 0.49963 0.00000 -0.00002 0.00022 0.00020 0.49982 D78 2.63454 0.00000 -0.00028 0.00036 0.00008 2.63463 D79 -1.47800 -0.00001 0.00010 0.00021 0.00030 -1.47770 D80 0.51425 0.00000 0.00009 0.00018 0.00027 0.51452 D81 2.62075 -0.00001 0.00002 0.00007 0.00009 2.62085 D82 2.67862 0.00002 -0.00035 0.00019 -0.00016 2.67846 D83 -1.61232 0.00003 -0.00036 0.00016 -0.00019 -1.61251 D84 0.49419 0.00002 -0.00043 0.00006 -0.00037 0.49382 D85 0.54856 -0.00001 0.00071 -0.00001 0.00071 0.54926 D86 2.54081 0.00001 0.00071 -0.00004 0.00067 2.54148 D87 -1.63587 -0.00000 0.00063 -0.00014 0.00050 -1.63538 D88 1.46307 -0.00001 0.00053 -0.00026 0.00027 1.46334 D89 -0.64080 -0.00001 0.00057 -0.00021 0.00036 -0.64044 D90 -2.77211 -0.00001 0.00080 -0.00027 0.00053 -2.77158 D91 -0.58642 -0.00000 0.00020 -0.00027 -0.00007 -0.58649 D92 -2.69029 0.00000 0.00024 -0.00021 0.00003 -2.69026 D93 1.46159 0.00000 0.00046 -0.00027 0.00020 1.46178 D94 -2.68999 0.00000 0.00033 -0.00026 0.00007 -2.68992 D95 1.48933 0.00000 0.00036 -0.00020 0.00016 1.48949 D96 -0.64198 0.00000 0.00059 -0.00026 0.00033 -0.64165 D97 -0.03476 -0.00001 0.00004 -0.00014 -0.00011 -0.03487 D98 3.11354 0.00000 -0.00006 -0.00002 -0.00008 3.11346 D99 3.12676 -0.00001 -0.00002 -0.00019 -0.00022 3.12655 D100 -0.00812 -0.00000 -0.00012 -0.00007 -0.00019 -0.00831 D101 0.01315 0.00000 0.00009 0.00006 0.00015 0.01330 D102 -3.13379 -0.00000 0.00017 -0.00004 0.00013 -3.13366 D103 -3.13515 0.00001 0.00019 0.00013 0.00032 -3.13484 D104 0.00109 0.00000 0.00027 0.00003 0.00030 0.00139 Item Value Threshold Converged? Maximum Force 0.000174 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.037564 0.010000 NO RMS Displacement 0.005995 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.925319 0.000000 3 O 1.675213 1.619472 0.000000 4 O 1.592322 4.022893 2.516144 0.000000 5 O 1.589231 3.160059 2.555248 2.475742 0.000000 6 O 3.784346 1.593613 2.582819 5.021681 4.341366 7 O 4.085292 1.605147 2.510135 4.745560 4.320660 8 O 5.420683 7.113446 5.692623 4.884072 6.944365 9 O 3.921032 5.302467 3.804850 2.935285 5.224942 10 O 1.476547 3.659517 2.613690 2.610569 2.655998 11 O 3.204971 1.482712 2.580141 4.444051 2.710430 12 N 8.897422 9.914608 8.807116 7.443240 9.213958 13 N 5.946518 7.228546 5.822180 4.622667 6.978145 14 N 7.590459 8.388342 7.214934 6.270886 8.370130 15 N 7.429812 9.017658 7.736179 5.883320 7.698140 16 N 5.681674 7.615204 6.129737 4.097914 6.327292 17 C 2.641950 5.195867 3.600303 1.451043 3.743017 18 C 5.280571 6.697630 5.223964 4.147040 6.545503 19 C 3.296407 5.284446 3.700857 2.469650 4.717262 20 C 4.688348 6.761451 5.204819 3.848445 6.089361 21 C 5.595634 7.517137 5.947156 4.437881 6.875665 22 C 7.737750 8.995660 7.770990 6.235073 8.142509 23 C 6.064497 7.576817 6.159178 4.564923 6.843086 24 C 7.104933 8.276072 7.003030 5.647169 7.751048 25 C 6.922982 7.756169 6.518773 5.692155 7.904269 26 C 6.457925 8.355121 6.960320 4.876950 6.823250 27 H 2.157520 2.620430 2.571144 3.290641 0.992366 28 H 4.178832 2.171563 2.753778 4.595143 4.220603 29 H 4.025315 2.174199 2.715516 5.078682 4.864742 30 H 5.129259 6.788134 5.451389 4.869599 6.675430 31 H 9.355635 10.407093 9.341939 7.906636 9.520865 32 H 9.225160 9.988643 8.957095 7.834972 9.603170 33 H 2.804581 5.609876 4.095445 2.083684 3.825010 34 H 3.493855 5.963101 4.384828 2.021063 4.325782 35 H 5.927599 7.004369 5.645175 4.979252 7.276065 36 H 2.943769 4.665447 3.188494 2.688224 4.506168 37 H 4.867009 7.255919 5.693680 4.062571 6.159192 38 H 6.609663 8.448323 6.908747 5.513232 7.933168 39 H 5.710425 7.855632 6.252335 4.372638 6.813017 40 H 7.285127 7.852042 6.705277 6.214509 8.375087 41 H 6.516835 8.642039 7.248451 4.976350 6.732226 6 7 8 9 10 6 O 0.000000 7 O 2.482506 0.000000 8 O 7.077007 7.622898 0.000000 9 O 5.835319 5.432724 3.062208 0.000000 10 O 3.949347 5.007843 4.967569 4.376021 0.000000 11 O 2.578044 2.649597 8.147445 6.352715 3.961972 12 N 11.086082 9.354762 8.927266 6.565680 9.991637 13 N 7.934215 7.013249 4.401503 2.358756 6.590022 14 N 9.234274 7.788515 6.586668 4.365524 8.475919 15 N 10.228840 8.827531 7.747431 5.559293 8.432988 16 N 8.617287 7.688244 5.387047 3.464842 6.439835 17 C 5.934330 5.903934 3.763789 2.442187 2.990211 18 C 7.182895 6.705037 2.975686 1.424336 5.648020 19 C 5.713980 5.822857 2.457074 1.433434 3.374579 20 C 7.032842 7.303225 1.424229 2.377859 4.467895 21 C 7.948880 7.791941 2.372808 2.377068 5.688865 22 C 10.135238 8.598774 7.693121 5.379481 8.763881 23 C 8.500359 7.408726 5.310872 3.144212 6.861091 24 C 9.266006 7.863866 6.536048 4.243893 8.033808 25 C 8.436073 7.260323 5.395763 3.355553 7.653005 26 C 9.503706 8.376628 6.702596 4.714055 7.340793 27 H 3.814831 3.853053 7.567279 5.823914 3.085879 28 H 3.368375 0.972635 7.876465 5.400300 5.317877 29 H 0.972214 2.677373 6.496950 5.384707 4.109051 30 H 6.606225 7.452604 0.970467 3.504242 4.447338 31 H 11.660702 9.870497 9.727984 7.334227 10.498504 32 H 11.102526 9.286414 9.118208 6.713377 10.329491 33 H 6.228010 6.545077 3.910666 3.380900 2.702198 34 H 6.842546 6.508465 4.226000 2.671609 4.022510 35 H 7.300370 6.892805 2.972030 2.058063 6.196661 36 H 4.857765 5.339417 2.543952 2.052533 2.739305 37 H 7.553419 7.968121 2.086374 3.302616 4.484015 38 H 8.765269 8.681575 2.483826 3.283145 6.589766 39 H 8.461070 8.160613 3.302932 2.885920 5.924891 40 H 8.356169 7.273698 5.349768 3.608863 7.918584 41 H 9.827341 8.823260 7.093897 5.316569 7.346834 11 12 13 14 15 11 O 0.000000 12 N 10.526779 0.000000 13 N 8.225048 4.629072 0.000000 14 N 9.355344 3.064958 2.264680 0.000000 15 N 9.478656 2.325368 4.045439 3.715697 0.000000 16 N 8.224895 4.173207 2.463718 3.592766 2.415794 17 C 5.748573 7.376664 4.060807 6.031270 5.684134 18 C 7.764706 6.056403 1.454116 3.646162 5.211536 19 C 6.172277 7.562389 3.477623 5.628273 6.193797 20 C 7.652710 7.936495 3.666601 5.930707 6.537052 21 C 8.456314 6.728272 2.513481 4.704971 5.507025 22 C 9.620432 1.355316 3.528276 2.555426 1.345631 23 C 8.374364 3.651731 1.386744 2.301268 2.682180 24 C 9.076989 2.421532 2.208363 1.384814 2.374465 25 C 8.835914 4.276969 1.385313 1.308135 4.431138 26 C 8.806585 3.541118 3.567747 4.026741 1.340300 27 H 1.821600 9.826027 7.633651 8.928353 8.452217 28 H 2.898381 8.655348 6.742973 7.331495 8.181891 29 H 3.420106 10.860614 7.472105 8.793038 10.095361 30 H 7.779270 9.686034 5.181578 7.376370 8.428994 31 H 10.901156 1.009341 5.510224 4.059775 2.503521 32 H 10.690486 1.008944 4.726546 2.783363 3.230900 33 H 6.005768 8.296038 5.016433 7.048521 6.456658 34 H 6.464116 6.505368 3.608618 5.455396 4.682637 35 H 8.203667 6.598392 2.043427 3.849360 6.059409 36 H 5.624003 8.478729 4.342877 6.417349 7.190673 37 H 7.985696 8.431021 4.473203 6.714161 6.799889 38 H 9.446634 7.170599 3.054823 5.037738 6.120638 39 H 8.654536 6.189440 2.606110 4.637883 4.720179 40 H 9.052145 5.189449 2.147366 2.125062 5.510239 41 H 8.938465 4.380578 4.489654 5.113905 2.056416 16 17 18 19 20 16 N 0.000000 17 C 3.516814 0.000000 18 C 3.149887 3.360998 0.000000 19 C 3.887189 1.526796 2.352590 0.000000 20 C 4.131413 2.561267 2.389235 1.544959 0.000000 21 C 3.221748 3.231125 1.537322 2.389154 1.524970 22 C 2.818860 6.068203 4.894965 6.285001 6.641047 23 C 1.342527 4.088127 2.564210 4.017522 4.287693 24 C 2.442938 5.377480 3.637361 5.296692 5.619569 25 C 3.524927 5.323526 2.521260 4.656253 4.889419 26 C 1.337967 4.508911 4.451581 5.119915 5.412824 27 H 7.160018 4.599116 7.196488 5.408246 6.829267 28 H 7.259150 5.830062 6.625082 5.897798 7.406512 29 H 8.404009 5.822927 6.658334 5.358087 6.594976 30 H 6.039988 3.854922 3.739157 2.645922 1.957743 31 H 4.713703 7.910233 6.906518 8.251050 8.663412 32 H 4.770068 7.813341 6.175897 7.842042 8.243669 33 H 4.294042 1.094411 4.205404 2.160084 2.787912 34 H 2.532896 1.091725 3.241075 2.169726 2.858800 35 H 4.160874 4.263497 1.096209 3.018366 2.910407 36 H 4.940244 2.149174 3.138253 1.096595 2.180005 37 H 4.403914 2.651221 3.349826 2.208962 1.099316 38 H 3.999288 4.279711 2.199069 3.339169 2.178330 39 H 2.436923 3.142691 2.170111 2.825827 2.165232 40 H 4.513299 5.851734 2.785251 4.944840 5.126064 41 H 2.059363 4.599169 5.178723 5.462701 5.726293 21 22 23 24 25 21 C 0.000000 22 C 5.477336 0.000000 23 C 3.153707 2.385769 0.000000 24 C 4.414004 1.410587 1.398385 0.000000 25 C 3.727577 3.512127 2.206413 2.116901 0.000000 26 C 4.518714 2.304602 2.217954 2.662171 4.354761 27 H 7.642677 8.817730 7.571768 8.404090 8.459728 28 H 7.751774 7.962306 6.989954 7.340343 6.950003 29 H 7.473774 9.908608 8.174657 8.936110 7.914112 30 H 3.222024 8.433012 6.050228 7.301792 6.184337 31 H 7.503163 2.035153 4.418837 3.313119 5.252540 32 H 7.013765 2.046584 3.999561 2.626043 4.083062 33 H 3.751501 6.968632 5.017772 6.345331 6.322598 34 H 3.034278 5.175701 3.325646 4.620550 4.914654 35 H 2.188503 5.560691 3.377836 4.202378 2.564336 36 H 3.293948 7.237101 5.000939 6.212014 5.381111 37 H 2.194179 7.099038 4.848440 6.229548 5.772539 38 H 1.092229 5.998148 3.800109 4.905503 4.033569 39 H 1.092027 4.892994 2.728183 4.045265 3.915107 40 H 4.074467 4.546321 3.234572 3.174224 1.083021 41 H 5.015500 3.266192 3.206825 3.749780 5.390865 26 27 28 29 30 26 C 0.000000 27 H 7.654212 0.000000 28 H 7.825086 3.828137 0.000000 29 H 9.377818 4.487687 3.587778 0.000000 30 H 7.336023 7.242266 7.800322 6.052677 0.000000 31 H 3.835237 10.132348 9.114620 11.503149 10.461722 32 H 4.344422 10.150992 8.600263 10.825201 9.888481 33 H 5.203332 4.710434 6.549270 6.183471 3.819682 34 H 3.459115 5.231320 6.291344 6.734057 4.519912 35 H 5.424844 7.840524 6.904362 6.654576 3.752650 36 H 6.146432 5.059318 5.584599 4.464910 2.362649 37 H 5.570177 6.967938 8.061442 7.210939 2.349451 38 H 5.225405 8.686910 8.680222 8.217188 3.431187 39 H 3.644368 7.657418 8.012623 8.084497 4.062662 40 H 5.418397 8.857563 7.069004 7.735290 6.118493 41 H 1.087953 7.613371 8.273737 9.782653 7.652608 31 32 33 34 35 31 H 0.000000 32 H 1.740081 0.000000 33 H 8.784030 8.789935 0.000000 34 H 6.996558 7.025726 1.796216 0.000000 35 H 7.514941 6.568985 5.058021 4.284209 0.000000 36 H 9.175497 8.698368 2.513986 3.061101 3.532886 37 H 9.080791 8.844356 2.469946 2.895562 3.960110 38 H 7.984533 7.402822 4.696538 4.091251 2.404834 39 H 6.876506 6.613448 3.630330 2.606025 3.043967 40 H 6.181888 4.853180 6.829759 5.608000 2.378784 41 H 4.483511 5.261765 5.104962 3.522378 6.211325 36 37 38 39 40 36 H 0.000000 37 H 2.773657 0.000000 38 H 4.105264 2.721045 0.000000 39 H 3.868634 2.415560 1.783391 0.000000 40 H 5.508647 6.107718 4.223097 4.507851 0.000000 41 H 6.471187 5.682308 5.745583 4.040872 6.438637 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.687963 0.138564 1.203824 2 15 0 4.194349 -1.348462 -0.815345 3 8 0 2.896362 -0.513139 -0.325291 4 8 0 1.104963 0.048019 1.350111 5 8 0 3.180660 -1.030671 2.160795 6 8 0 5.090417 -0.352710 -1.678561 7 8 0 3.576956 -2.301763 -1.949603 8 8 0 -0.280746 4.180843 -0.853006 9 8 0 -0.495027 1.126155 -0.862026 10 8 0 3.284301 1.484783 1.314583 11 8 0 4.919603 -1.981925 0.312115 12 7 0 -5.554520 -2.975321 -0.032828 13 7 0 -2.770926 0.561051 -1.116330 14 7 0 -4.112547 -1.063821 -1.946162 15 7 0 -4.459811 -1.834277 1.672154 16 7 0 -2.992392 0.044794 1.282490 17 6 0 0.305594 1.255566 1.441566 18 6 0 -1.792058 1.635588 -1.156846 19 6 0 0.174588 1.959373 0.093012 20 6 0 -0.651785 3.262454 0.170380 21 6 0 -2.058282 2.771916 -0.156225 22 6 0 -4.700704 -1.998191 0.358448 23 6 0 -3.244453 -0.147139 -0.022119 24 6 0 -4.075092 -1.133204 -0.563595 25 6 0 -3.322792 -0.059062 -2.225381 26 6 0 -3.639052 -0.843019 2.046543 27 1 0 3.984207 -1.482319 1.793213 28 1 0 2.960252 -2.960363 -1.586363 29 1 0 4.587765 0.145742 -2.344959 30 1 0 0.644399 4.436469 -0.709592 31 1 0 -5.847200 -3.653270 0.655280 32 1 0 -5.617140 -3.211002 -1.011859 33 1 0 0.760946 1.931687 2.171806 34 1 0 -0.667863 0.910367 1.795239 35 1 0 -1.800195 2.003997 -2.189262 36 1 0 1.177624 2.172296 -0.295705 37 1 0 -0.591396 3.734642 1.161282 38 1 0 -2.672534 3.567475 -0.583713 39 1 0 -2.544536 2.377635 0.738551 40 1 0 -3.096082 0.297641 -3.222528 41 1 0 -3.477260 -0.751956 3.118537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2642922 0.0963003 0.0867670 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2923.5399409072 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74593360 A.U. after 10 cycles Convg = 0.3434D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000365071 RMS 0.000049916 Step number 51 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.70D+00 RLast= 4.30D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00123 0.00241 0.00277 0.00354 0.00420 Eigenvalues --- 0.00437 0.00501 0.00735 0.01160 0.01365 Eigenvalues --- 0.01722 0.02120 0.02197 0.02227 0.02340 Eigenvalues --- 0.02357 0.02404 0.02888 0.03061 0.03232 Eigenvalues --- 0.03430 0.03720 0.04305 0.04462 0.04887 Eigenvalues --- 0.05063 0.05128 0.05349 0.05429 0.05441 Eigenvalues --- 0.05650 0.05976 0.06214 0.06324 0.06688 Eigenvalues --- 0.06991 0.07652 0.08106 0.09337 0.11723 Eigenvalues --- 0.12073 0.14249 0.14475 0.14788 0.15097 Eigenvalues --- 0.15619 0.15900 0.15949 0.15997 0.16006 Eigenvalues --- 0.16038 0.16058 0.16321 0.16554 0.16800 Eigenvalues --- 0.17453 0.17879 0.18966 0.19772 0.20288 Eigenvalues --- 0.21256 0.22092 0.23308 0.23637 0.23845 Eigenvalues --- 0.24164 0.24799 0.24890 0.25004 0.25049 Eigenvalues --- 0.25262 0.25987 0.26122 0.27680 0.28174 Eigenvalues --- 0.30272 0.32143 0.33895 0.34250 0.34262 Eigenvalues --- 0.34294 0.34427 0.34561 0.34720 0.38057 Eigenvalues --- 0.39502 0.39756 0.41433 0.42360 0.43328 Eigenvalues --- 0.44037 0.44459 0.47222 0.50237 0.50777 Eigenvalues --- 0.51098 0.51343 0.52177 0.53288 0.53582 Eigenvalues --- 0.55951 0.56450 0.59209 0.61101 0.61955 Eigenvalues --- 0.64321 0.66358 0.76433 0.77230 0.77982 Eigenvalues --- 0.86213 0.91212 0.93367 0.99308 0.99996 Eigenvalues --- 1.01058 1.213791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.487 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.16053 -3.28163 0.12333 0.70994 1.02438 DIIS coeff's: -0.72991 -0.35236 0.47873 0.04712 -0.21766 DIIS coeff's: 0.03393 0.01499 0.02260 -0.04555 0.06103 DIIS coeff's: -0.11814 0.06867 Cosine: 0.659 > 0.500 Length: 3.582 GDIIS step was calculated using 17 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.01330560 RMS(Int)= 0.00006780 Iteration 2 RMS(Cart)= 0.00008848 RMS(Int)= 0.00001472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16569 0.00014 -0.00157 0.00007 -0.00150 3.16419 R2 3.00905 -0.00020 0.00035 -0.00003 0.00033 3.00938 R3 3.00321 0.00000 0.00050 -0.00007 0.00043 3.00364 R4 2.79027 -0.00006 -0.00006 -0.00003 -0.00010 2.79017 R5 3.06036 -0.00037 0.00051 -0.00007 0.00043 3.06079 R6 3.01149 -0.00002 -0.00043 0.00003 -0.00039 3.01110 R7 3.03329 0.00022 0.00025 0.00009 0.00034 3.03363 R8 2.80192 0.00002 -0.00022 -0.00001 -0.00022 2.80170 R9 2.74207 -0.00001 -0.00086 0.00011 -0.00074 2.74133 R10 1.87530 -0.00012 -0.00008 0.00001 -0.00007 1.87523 R11 1.83722 -0.00003 -0.00007 0.00006 -0.00000 1.83721 R12 1.83801 -0.00001 -0.00004 0.00003 -0.00001 1.83800 R13 2.69140 0.00002 0.00018 -0.00016 0.00002 2.69142 R14 1.83392 -0.00000 0.00001 -0.00001 0.00001 1.83392 R15 2.69160 -0.00002 0.00061 -0.00014 0.00047 2.69207 R16 2.70880 0.00013 -0.00010 0.00012 0.00001 2.70881 R17 2.56118 0.00004 0.00032 -0.00000 0.00032 2.56150 R18 1.90738 -0.00003 0.00002 0.00004 0.00006 1.90744 R19 1.90663 -0.00002 0.00002 0.00005 0.00007 1.90670 R20 2.74788 -0.00002 -0.00038 0.00005 -0.00032 2.74756 R21 2.62057 -0.00006 -0.00001 0.00001 0.00000 2.62057 R22 2.61786 0.00002 0.00003 0.00001 0.00004 2.61790 R23 2.61692 -0.00002 -0.00005 0.00003 -0.00002 2.61690 R24 2.47202 -0.00001 -0.00000 -0.00002 -0.00002 2.47199 R25 2.54287 -0.00002 -0.00009 0.00001 -0.00008 2.54280 R26 2.53280 0.00001 0.00004 0.00000 0.00004 2.53284 R27 2.53701 0.00001 -0.00004 -0.00001 -0.00005 2.53696 R28 2.52839 -0.00000 0.00002 -0.00004 -0.00002 2.52837 R29 2.88523 -0.00008 0.00022 -0.00002 0.00020 2.88543 R30 2.06814 -0.00001 0.00012 -0.00002 0.00010 2.06824 R31 2.06306 0.00001 -0.00000 0.00002 0.00002 2.06308 R32 2.90512 0.00001 -0.00014 -0.00001 -0.00015 2.90497 R33 2.07153 -0.00000 -0.00009 0.00006 -0.00003 2.07150 R34 2.91955 -0.00002 -0.00018 0.00003 -0.00015 2.91940 R35 2.07226 -0.00001 -0.00006 -0.00003 -0.00008 2.07218 R36 2.88178 0.00001 -0.00004 0.00005 0.00001 2.88179 R37 2.07741 -0.00001 0.00007 -0.00005 0.00002 2.07742 R38 2.06401 -0.00001 0.00002 -0.00001 0.00002 2.06403 R39 2.06363 0.00001 0.00004 -0.00002 0.00002 2.06366 R40 2.66562 -0.00000 -0.00002 -0.00003 -0.00005 2.66558 R41 2.64257 0.00001 0.00005 0.00001 0.00006 2.64262 R42 2.04661 -0.00000 -0.00002 0.00001 -0.00001 2.04661 R43 2.05593 -0.00000 -0.00004 0.00002 -0.00002 2.05591 A1 1.75729 0.00002 -0.00008 -0.00006 -0.00013 1.75715 A2 1.79760 -0.00013 0.00043 -0.00008 0.00035 1.79795 A3 1.95295 0.00003 0.00044 0.00011 0.00055 1.95350 A4 1.78345 0.00005 -0.00027 -0.00009 -0.00036 1.78308 A5 2.03360 0.00003 0.00007 -0.00011 -0.00004 2.03357 A6 2.09486 -0.00001 -0.00052 0.00019 -0.00034 2.09452 A7 1.86741 0.00003 0.00125 0.00041 0.00166 1.86907 A8 1.78430 0.00000 -0.00106 -0.00027 -0.00133 1.78297 A9 1.96309 -0.00002 -0.00042 -0.00014 -0.00055 1.96254 A10 1.77685 0.00000 -0.00068 -0.00005 -0.00073 1.77612 A11 1.98647 -0.00002 -0.00091 -0.00020 -0.00111 1.98536 A12 2.06205 0.00001 0.00184 0.00027 0.00211 2.06417 A13 2.18533 -0.00026 0.00262 0.00041 0.00303 2.18836 A14 2.10150 -0.00009 0.00058 0.00013 0.00071 2.10220 A15 1.94210 -0.00003 0.00042 0.00005 0.00046 1.94257 A16 1.98333 0.00002 0.00016 0.00010 0.00026 1.98359 A17 1.96289 -0.00002 0.00047 -0.00014 0.00034 1.96323 A18 1.88811 -0.00001 0.00002 -0.00012 -0.00010 1.88801 A19 1.93413 -0.00002 -0.00022 0.00013 -0.00010 1.93403 A20 2.06021 -0.00002 -0.00064 -0.00001 -0.00053 2.05968 A21 2.08019 -0.00001 -0.00071 0.00003 -0.00057 2.07962 A22 2.07903 0.00002 -0.00072 -0.00005 -0.00064 2.07839 A23 2.25136 -0.00002 0.00022 -0.00002 0.00019 2.25155 A24 2.18542 0.00002 -0.00028 0.00007 -0.00021 2.18521 A25 1.84114 0.00000 -0.00000 -0.00002 -0.00002 1.84112 A26 1.80828 0.00000 0.00003 -0.00004 -0.00001 1.80827 A27 2.06283 0.00001 0.00003 -0.00001 0.00003 2.06286 A28 1.94907 -0.00001 0.00002 -0.00003 -0.00001 1.94906 A29 1.95543 -0.00012 0.00067 -0.00005 0.00062 1.95605 A30 1.90389 0.00002 -0.00009 0.00023 0.00015 1.90405 A31 1.82192 0.00003 -0.00003 -0.00027 -0.00030 1.82162 A32 1.91799 0.00006 0.00008 0.00007 0.00015 1.91815 A33 1.93412 0.00003 -0.00034 0.00012 -0.00022 1.93390 A34 1.92856 -0.00003 -0.00032 -0.00011 -0.00044 1.92813 A35 1.92084 0.00001 -0.00014 0.00002 -0.00012 1.92072 A36 1.86225 0.00001 -0.00016 -0.00003 -0.00019 1.86205 A37 1.89854 -0.00000 -0.00024 0.00021 -0.00002 1.89852 A38 1.99490 -0.00003 0.00045 -0.00012 0.00033 1.99523 A39 1.84377 0.00002 0.00024 -0.00004 0.00020 1.84397 A40 1.94261 -0.00001 -0.00018 -0.00002 -0.00021 1.94241 A41 1.93972 -0.00006 -0.00001 -0.00005 -0.00006 1.93966 A42 1.84811 -0.00001 0.00002 -0.00009 -0.00007 1.84804 A43 1.87966 0.00001 0.00000 0.00006 0.00006 1.87972 A44 1.97193 0.00007 -0.00003 0.00000 -0.00002 1.97191 A45 1.90087 0.00001 -0.00015 0.00013 -0.00002 1.90085 A46 1.92115 -0.00004 0.00017 -0.00006 0.00011 1.92126 A47 1.94824 -0.00002 0.00000 -0.00013 -0.00013 1.94811 A48 1.86901 0.00002 -0.00010 -0.00002 -0.00012 1.86889 A49 1.93521 0.00001 0.00004 -0.00008 -0.00004 1.93518 A50 1.78369 0.00000 -0.00010 0.00011 0.00001 1.78370 A51 1.95847 0.00000 0.00030 -0.00011 0.00019 1.95866 A52 1.96263 -0.00001 -0.00017 0.00025 0.00008 1.96271 A53 1.78999 0.00001 -0.00021 -0.00002 -0.00024 1.78975 A54 1.96171 -0.00002 -0.00017 0.00010 -0.00007 1.96163 A55 1.92149 0.00000 0.00020 -0.00016 0.00004 1.92153 A56 1.94789 0.00000 0.00005 0.00002 0.00008 1.94797 A57 1.92980 -0.00001 0.00011 0.00001 0.00012 1.92992 A58 1.91056 0.00001 0.00002 0.00004 0.00006 1.91062 A59 2.07424 -0.00000 -0.00001 0.00003 0.00002 2.07426 A60 2.13269 -0.00001 -0.00003 -0.00000 -0.00003 2.13266 A61 2.07608 0.00001 0.00003 -0.00003 0.00001 2.07609 A62 2.25189 -0.00002 -0.00001 0.00000 -0.00000 2.25189 A63 1.83113 0.00001 -0.00000 -0.00001 -0.00001 1.83112 A64 2.20014 0.00001 0.00001 0.00001 0.00002 2.20016 A65 2.30679 0.00003 0.00005 -0.00005 0.00001 2.30680 A66 1.94693 -0.00001 -0.00001 0.00003 0.00001 1.94694 A67 2.02945 -0.00002 -0.00004 0.00002 -0.00002 2.02943 A68 1.99703 -0.00001 -0.00002 0.00005 0.00003 1.99706 A69 2.10166 0.00000 -0.00002 -0.00002 -0.00004 2.10161 A70 2.18447 0.00001 0.00004 -0.00002 0.00001 2.18449 A71 2.24875 -0.00001 -0.00007 0.00004 -0.00002 2.24873 A72 2.01330 0.00000 -0.00004 0.00005 0.00002 2.01332 A73 2.02113 0.00000 0.00009 -0.00009 0.00000 2.02113 D1 -2.60094 0.00005 0.00700 0.00108 0.00808 -2.59286 D2 -0.76301 0.00008 0.00679 0.00096 0.00775 -0.75526 D3 1.51042 -0.00001 0.00673 0.00120 0.00793 1.51835 D4 -2.00426 -0.00014 0.00232 0.00025 0.00257 -2.00170 D5 2.42970 -0.00003 0.00195 0.00037 0.00232 2.43203 D6 0.11134 -0.00008 0.00286 0.00028 0.00313 0.11447 D7 0.69484 -0.00002 -0.00531 -0.00025 -0.00556 0.68928 D8 2.51263 -0.00002 -0.00534 -0.00036 -0.00570 2.50693 D9 -1.48908 0.00007 -0.00592 -0.00045 -0.00637 -1.49545 D10 -1.76759 -0.00001 -0.00484 -0.00141 -0.00624 -1.77383 D11 2.65561 -0.00002 -0.00408 -0.00138 -0.00546 2.65015 D12 0.42612 -0.00002 -0.00537 -0.00145 -0.00682 0.41930 D13 -0.83411 -0.00007 -0.01871 -0.00422 -0.02293 -0.85704 D14 1.03116 -0.00006 -0.01974 -0.00441 -0.02415 1.00701 D15 -3.01370 -0.00006 -0.01849 -0.00422 -0.02271 -3.03640 D16 -1.16935 0.00009 0.02061 0.00503 0.02563 -1.14371 D17 -3.09863 0.00006 0.01981 0.00469 0.02450 -3.07413 D18 0.99541 0.00007 0.02037 0.00481 0.02518 1.02059 D19 1.30244 -0.00008 -0.00780 0.00004 -0.00775 1.29469 D20 -0.82517 -0.00009 -0.00829 -0.00017 -0.00846 -0.83363 D21 -2.88674 -0.00008 -0.00787 -0.00001 -0.00787 -2.89461 D22 -1.10670 -0.00006 0.00249 -0.00069 0.00180 -1.10490 D23 -3.04539 -0.00007 0.00267 -0.00075 0.00192 -3.04347 D24 1.09079 -0.00007 0.00292 -0.00099 0.00193 1.09272 D25 -2.32870 0.00003 -0.00104 -0.00032 -0.00137 -2.33007 D26 -0.15520 0.00001 -0.00069 -0.00048 -0.00116 -0.15636 D27 1.94223 0.00001 -0.00112 -0.00040 -0.00153 1.94070 D28 1.91924 0.00004 0.00001 0.00048 0.00049 1.91973 D29 -0.22832 -0.00001 0.00004 0.00056 0.00060 -0.22772 D30 -2.28321 0.00003 -0.00018 0.00065 0.00047 -2.28275 D31 -0.19370 -0.00001 -0.00255 -0.00014 -0.00271 -0.19641 D32 2.96769 -0.00001 -0.00235 0.00003 -0.00234 2.96535 D33 -2.95633 0.00001 0.00237 -0.00004 0.00236 -2.95397 D34 0.20507 0.00001 0.00257 0.00013 0.00272 0.20779 D35 1.22011 0.00000 0.00149 -0.00059 0.00090 1.22102 D36 -0.87481 0.00000 0.00150 -0.00048 0.00102 -0.87379 D37 -3.01646 0.00001 0.00128 -0.00035 0.00093 -3.01553 D38 -1.79499 -0.00001 0.00234 -0.00099 0.00135 -1.79363 D39 2.39328 -0.00001 0.00235 -0.00088 0.00147 2.39474 D40 0.25163 -0.00000 0.00213 -0.00075 0.00138 0.25301 D41 0.09394 -0.00002 -0.00005 -0.00009 -0.00014 0.09380 D42 -3.05446 -0.00001 0.00064 -0.00037 0.00026 -3.05420 D43 3.12838 -0.00000 -0.00079 0.00025 -0.00054 3.12784 D44 -0.02003 0.00000 -0.00010 -0.00003 -0.00013 -0.02016 D45 3.06185 0.00001 -0.00068 0.00039 -0.00029 3.06156 D46 -0.08684 0.00001 -0.00083 0.00038 -0.00045 -0.08729 D47 0.02218 -0.00000 -0.00001 0.00006 0.00005 0.02223 D48 -3.12651 0.00000 -0.00016 0.00006 -0.00011 -3.12662 D49 -3.13543 0.00000 0.00027 -0.00011 0.00016 -3.13527 D50 -0.00033 0.00000 -0.00019 0.00005 -0.00014 -0.00047 D51 -0.01358 0.00000 0.00012 -0.00007 0.00005 -0.01353 D52 3.13550 -0.00000 0.00028 -0.00006 0.00022 3.13572 D53 -3.11339 -0.00000 0.00039 0.00007 0.00046 -3.11293 D54 0.00906 -0.00000 0.00019 -0.00009 0.00010 0.00916 D55 -0.00294 0.00000 0.00007 -0.00011 -0.00003 -0.00297 D56 3.14097 -0.00000 0.00025 -0.00014 0.00011 3.14108 D57 3.13776 0.00001 0.00060 -0.00035 0.00025 3.13801 D58 0.00431 -0.00000 -0.00022 -0.00002 -0.00024 0.00408 D59 -0.00374 -0.00000 -0.00007 0.00016 0.00009 -0.00365 D60 3.13553 0.00000 -0.00024 0.00019 -0.00005 3.13548 D61 1.08499 -0.00000 -0.00146 0.00018 -0.00127 1.08372 D62 -3.12354 -0.00000 -0.00146 0.00004 -0.00141 -3.12495 D63 -0.98300 0.00001 -0.00136 0.00006 -0.00130 -0.98430 D64 -3.07867 -0.00002 -0.00104 0.00049 -0.00055 -3.07922 D65 -1.00402 -0.00002 -0.00104 0.00036 -0.00069 -1.00471 D66 1.13652 -0.00001 -0.00094 0.00037 -0.00058 1.13594 D67 -0.94220 0.00001 -0.00162 0.00048 -0.00114 -0.94334 D68 1.13246 0.00001 -0.00162 0.00034 -0.00128 1.13117 D69 -3.01019 0.00002 -0.00152 0.00035 -0.00117 -3.01136 D70 0.47446 -0.00000 0.00102 0.00019 0.00121 0.47567 D71 2.56866 -0.00000 0.00087 0.00025 0.00112 2.56979 D72 -1.57972 -0.00000 0.00093 0.00026 0.00118 -1.57854 D73 2.60183 -0.00001 0.00101 0.00012 0.00113 2.60296 D74 -1.58715 -0.00000 0.00086 0.00018 0.00104 -1.58611 D75 0.54765 -0.00000 0.00091 0.00018 0.00110 0.54875 D76 -1.59438 -0.00001 0.00150 -0.00004 0.00147 -1.59292 D77 0.49982 -0.00001 0.00135 0.00002 0.00138 0.50120 D78 2.63463 -0.00000 0.00141 0.00003 0.00144 2.63606 D79 -1.47770 -0.00001 0.00083 -0.00040 0.00043 -1.47727 D80 0.51452 0.00001 0.00065 -0.00041 0.00024 0.51476 D81 2.62085 -0.00000 0.00054 -0.00011 0.00044 2.62128 D82 2.67846 0.00002 0.00085 -0.00029 0.00056 2.67902 D83 -1.61251 0.00004 0.00068 -0.00030 0.00038 -1.61213 D84 0.49382 0.00003 0.00056 0.00001 0.00057 0.49438 D85 0.54926 -0.00002 0.00093 -0.00041 0.00052 0.54979 D86 2.54148 -0.00000 0.00076 -0.00042 0.00034 2.54182 D87 -1.63538 -0.00001 0.00065 -0.00012 0.00053 -1.63485 D88 1.46334 -0.00002 -0.00110 -0.00001 -0.00110 1.46223 D89 -0.64044 -0.00001 -0.00079 -0.00012 -0.00091 -0.64135 D90 -2.77158 -0.00002 -0.00094 -0.00020 -0.00113 -2.77271 D91 -0.58649 -0.00001 -0.00101 0.00010 -0.00091 -0.58740 D92 -2.69026 0.00000 -0.00071 -0.00001 -0.00072 -2.69098 D93 1.46178 -0.00000 -0.00085 -0.00009 -0.00094 1.46084 D94 -2.68992 -0.00001 -0.00122 0.00004 -0.00118 -2.69111 D95 1.48949 0.00000 -0.00092 -0.00007 -0.00099 1.48849 D96 -0.64165 -0.00000 -0.00106 -0.00015 -0.00121 -0.64287 D97 -0.03487 -0.00000 -0.00111 0.00020 -0.00091 -0.03578 D98 3.11346 0.00000 -0.00063 0.00003 -0.00060 3.11286 D99 3.12655 -0.00000 -0.00091 0.00036 -0.00054 3.12600 D100 -0.00831 0.00000 -0.00043 0.00020 -0.00023 -0.00854 D101 0.01330 -0.00000 0.00018 -0.00001 0.00017 0.01348 D102 -3.13366 -0.00000 -0.00020 0.00012 -0.00008 -3.13373 D103 -3.13484 0.00000 0.00084 -0.00028 0.00057 -3.13427 D104 0.00139 0.00000 0.00046 -0.00015 0.00032 0.00171 Item Value Threshold Converged? Maximum Force 0.000365 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.095100 0.010000 NO RMS Displacement 0.013312 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.927106 0.000000 3 O 1.674419 1.619700 0.000000 4 O 1.592495 4.021417 2.515515 0.000000 5 O 1.589458 3.160157 2.555148 2.475692 0.000000 6 O 3.790812 1.593405 2.584418 5.026111 4.343913 7 O 4.083295 1.605327 2.509105 4.737709 4.318856 8 O 5.418363 7.113295 5.689933 4.884482 6.942590 9 O 3.914484 5.289249 3.793957 2.935064 5.221017 10 O 1.476495 3.665926 2.613455 2.610644 2.655892 11 O 3.206276 1.482594 2.579764 4.442093 2.709896 12 N 8.894859 9.887974 8.792637 7.444357 9.215828 13 N 5.941218 7.208574 5.808558 4.622731 6.976209 14 N 7.583549 8.359826 7.197405 6.270550 8.367150 15 N 7.430410 8.998455 7.725670 5.884780 7.702835 16 N 5.682566 7.601780 6.121488 4.099520 6.331323 17 C 2.642298 5.194803 3.598422 1.450649 3.743721 18 C 5.275204 6.683176 5.212906 4.146918 6.542820 19 C 3.293153 5.280975 3.696464 2.469932 4.715279 20 C 4.686843 6.759757 5.201412 3.848417 6.088663 21 C 5.592649 7.508607 5.939560 4.437038 6.874481 22 C 7.735587 8.971761 7.757437 6.235998 8.144530 23 C 6.061898 7.557776 6.147082 4.565798 6.844016 24 C 7.100931 8.251628 6.988288 5.647689 7.751009 25 C 6.915295 7.730024 6.501747 5.691564 7.900253 26 C 6.460074 8.340717 6.952295 4.878760 6.829028 27 H 2.158016 2.619293 2.569704 3.289320 0.992331 28 H 4.164714 2.171947 2.740584 4.569060 4.214708 29 H 4.045458 2.174178 2.726414 5.096230 4.877691 30 H 5.126856 6.791214 5.450269 4.869633 6.672933 31 H 9.352820 10.379560 9.326914 7.906765 9.522398 32 H 9.219611 9.957500 8.939471 7.834553 9.601850 33 H 2.808423 5.615328 4.097917 2.083493 3.827390 34 H 3.494693 5.958616 4.381027 2.020506 4.328147 35 H 5.920829 6.988847 5.633470 4.979130 7.272037 36 H 2.939856 4.666564 3.187286 2.689262 4.502926 37 H 4.868240 7.258423 5.693126 4.062790 6.160574 38 H 6.606854 8.440288 6.901530 5.512546 7.932029 39 H 5.707972 7.846077 6.244129 4.370658 6.812425 40 H 7.275712 7.824726 6.687297 6.213449 8.369213 41 H 6.521517 8.631765 7.243260 4.978521 6.740391 6 7 8 9 10 6 O 0.000000 7 O 2.481748 0.000000 8 O 7.084477 7.617348 0.000000 9 O 5.825276 5.412221 3.061727 0.000000 10 O 3.963112 5.010540 4.963483 4.367683 0.000000 11 O 2.576840 2.651326 8.146686 6.341345 3.967778 12 N 11.059300 9.309425 8.926862 6.565832 9.990197 13 N 7.916077 6.980313 4.400353 2.358715 6.584220 14 N 9.204470 7.744156 6.585184 4.364876 8.468523 15 N 10.212913 8.790241 7.747845 5.559694 8.435858 16 N 8.609022 7.659413 5.387748 3.465703 6.442679 17 C 5.940880 5.894766 3.763874 2.442232 2.991206 18 C 7.171527 6.680861 2.974551 1.424582 5.641401 19 C 5.716952 5.813154 2.456907 1.433442 3.369655 20 C 7.039140 7.293805 1.424238 2.377743 4.466000 21 C 7.946717 7.773177 2.372717 2.377026 5.686033 22 C 10.112758 8.556805 7.692850 5.379571 8.763067 23 C 8.484290 7.374450 5.310578 3.144621 6.859255 24 C 9.242550 7.822683 6.535347 4.243840 8.030362 25 C 8.408950 7.220577 5.393944 3.354783 7.644181 26 C 9.494237 8.345257 6.703455 4.714777 7.345532 27 H 3.815300 3.851091 7.565320 5.816438 3.088496 28 H 3.367263 0.972629 7.847260 5.356740 5.308034 29 H 0.972211 2.665828 6.520687 5.384875 4.140008 30 H 6.618138 7.451877 0.970471 3.502601 4.442782 31 H 11.633341 9.823804 9.727540 7.333697 10.497398 32 H 11.069796 9.236804 9.117124 6.712569 10.324598 33 H 6.243049 6.542518 3.911303 3.381082 2.708453 34 H 6.845262 6.493514 4.225343 2.671925 4.024650 35 H 7.286064 6.869337 2.969502 2.058248 6.187338 36 H 4.865337 5.337808 2.543974 2.052551 2.730964 37 H 7.565777 7.962068 2.086360 3.302705 4.486391 38 H 8.763665 8.663323 2.484079 3.283391 6.587039 39 H 8.458690 8.138990 3.303104 2.885313 5.923949 40 H 8.326099 7.234707 5.347244 3.607737 7.907024 41 H 9.823249 8.796033 7.095322 5.317450 7.354977 11 12 13 14 15 11 O 0.000000 12 N 10.505707 0.000000 13 N 8.209063 4.629186 0.000000 14 N 9.332002 3.065008 2.264708 0.000000 15 N 9.464522 2.325492 4.045389 3.715632 0.000000 16 N 8.215476 4.173369 2.463692 3.592764 2.415791 17 C 5.747751 7.379550 4.062008 6.032495 5.687502 18 C 7.752816 6.056398 1.453944 3.645931 5.211489 19 C 6.168765 7.563755 3.478038 5.628340 6.195690 20 C 7.651269 7.937568 3.666675 5.930815 6.538533 21 C 8.449549 6.728638 2.513539 4.705412 5.507100 22 C 9.601818 1.355487 3.528258 2.555397 1.345590 23 C 8.359727 3.651874 1.386744 2.301293 2.682134 24 C 9.057635 2.421638 2.208376 1.384803 2.374414 25 C 8.814413 4.277018 1.385333 1.308122 4.431054 26 C 8.796725 3.541283 3.567710 4.026720 1.340322 27 H 1.820392 9.819815 7.626178 8.917700 8.450421 28 H 2.909471 8.590760 6.685951 7.265707 8.123153 29 H 3.420181 10.834775 7.459768 8.764112 10.084292 30 H 7.780716 9.685360 5.179822 7.374010 8.429611 31 H 10.879103 1.009373 5.509998 4.059522 2.503419 32 H 10.664852 1.008981 4.726393 2.783240 3.230685 33 H 6.010785 8.299667 5.017936 7.050173 6.460954 34 H 6.461241 6.509426 3.610505 5.457932 4.686801 35 H 8.190474 6.598427 2.043417 3.849320 6.059355 36 H 5.623083 8.479718 4.342948 6.416770 7.192470 37 H 7.988385 8.433455 4.473963 6.715262 6.802790 38 H 9.440281 7.170036 3.054407 5.037838 6.119622 39 H 8.647255 6.190532 2.606667 4.639206 4.720555 40 H 9.029183 5.189490 2.147354 2.125054 5.510153 41 H 8.932601 4.380722 4.489609 5.113871 2.056437 16 17 18 19 20 16 N 0.000000 17 C 3.520294 0.000000 18 C 3.149964 3.361419 0.000000 19 C 3.889425 1.526902 2.352715 0.000000 20 C 4.132962 2.561272 2.388948 1.544883 0.000000 21 C 3.221559 3.230891 1.537243 2.389105 1.524977 22 C 2.818859 6.070966 4.894858 6.286342 6.642092 23 C 1.342499 4.090585 2.564173 4.018893 4.288548 24 C 2.442952 5.379681 3.637238 5.297634 5.620257 25 C 3.524899 5.324178 2.520987 4.655933 4.889142 26 C 1.337955 4.512630 4.451618 5.122194 5.414528 27 H 7.159212 4.599127 7.189871 5.405130 6.828024 28 H 7.206177 5.799513 6.576686 5.865428 7.372885 29 H 8.404083 5.844490 6.655892 5.376344 6.617123 30 H 6.040977 3.854600 3.737331 2.644860 1.957685 31 H 4.713542 7.912513 6.906156 8.251901 8.664319 32 H 4.769869 7.814958 6.175525 7.842324 8.244118 33 H 4.298184 1.094464 4.206046 2.160329 2.788396 34 H 2.536952 1.091734 3.241600 2.169669 2.858047 35 H 4.160884 4.263420 1.096191 3.017802 2.909201 36 H 4.942450 2.149218 3.138245 1.096550 2.179986 37 H 4.406589 2.651519 3.349849 2.209036 1.099324 38 H 3.998012 4.279477 2.198954 3.339298 2.178400 39 H 2.436479 3.141864 2.170080 2.825368 2.165335 40 H 4.513253 5.851652 2.784896 4.943826 5.125226 41 H 2.059345 4.603223 5.178803 5.465315 5.728310 21 22 23 24 25 21 C 0.000000 22 C 5.477537 0.000000 23 C 3.153699 2.385758 0.000000 24 C 4.414253 1.410563 1.398415 0.000000 25 C 3.727965 3.512076 2.206412 2.116873 0.000000 26 C 4.518627 2.304604 2.217915 2.662167 4.354713 27 H 7.639206 8.812398 7.566858 8.396916 8.448896 28 H 7.707672 7.898996 6.931538 7.276561 6.888000 29 H 7.484130 9.889058 8.164614 8.915738 7.889135 30 H 3.221845 8.432567 6.049735 7.300670 6.181503 31 H 7.503386 2.035015 4.418639 3.312900 5.252260 32 H 7.014099 2.046436 3.999394 2.625874 4.082904 33 H 3.751779 6.972129 5.020694 6.348074 6.323552 34 H 3.033316 5.179550 3.328914 4.623882 4.916444 35 H 2.188273 5.560635 3.377832 4.202346 2.564314 36 H 3.294005 7.238135 5.002064 6.212550 5.380157 37 H 2.194248 7.101400 4.850270 6.231355 5.773033 38 H 1.092239 5.997423 3.799206 4.904991 4.033838 39 H 1.092039 4.893797 2.728537 4.046208 3.916277 40 H 4.074856 4.546274 3.234557 3.174196 1.083017 41 H 5.015339 3.266178 3.206777 3.749762 5.390807 26 27 28 29 30 26 C 0.000000 27 H 7.654624 0.000000 28 H 7.770979 3.827485 0.000000 29 H 9.375541 4.495908 3.572969 0.000000 30 H 7.337306 7.240589 7.777078 6.082946 0.000000 31 H 3.835129 10.125705 9.049855 11.476811 10.461014 32 H 4.344223 10.140958 8.532339 10.791933 9.886739 33 H 5.207993 4.714192 6.526259 6.215453 3.820215 34 H 3.463386 5.231752 6.254073 6.749849 4.519062 35 H 5.424829 7.832418 6.857796 6.647674 3.749188 36 H 6.148758 5.056024 5.562100 4.490388 2.361330 37 H 5.573238 6.969913 8.031307 7.240475 2.350043 38 H 5.224162 8.683634 8.636216 8.227917 3.431589 39 H 3.644209 7.654382 7.965412 8.094538 4.062882 40 H 5.418338 8.844872 7.009235 7.705997 6.114602 41 H 1.087940 7.617045 8.224524 9.786926 7.654786 31 32 33 34 35 31 H 0.000000 32 H 1.739814 0.000000 33 H 8.787226 8.792251 0.000000 34 H 7.000042 7.028771 1.795996 0.000000 35 H 7.514680 6.568802 5.057938 4.284435 0.000000 36 H 9.175931 8.698033 2.513974 3.061081 3.532070 37 H 9.083211 8.846139 2.470747 2.894946 3.959059 38 H 7.984018 7.402664 4.696769 4.090075 2.404765 39 H 6.877435 6.614647 3.630249 2.604289 3.044056 40 H 6.181611 4.853059 6.829851 5.609125 2.378715 41 H 4.483420 5.261544 5.110248 3.526491 6.211321 36 37 38 39 40 36 H 0.000000 37 H 2.773582 0.000000 38 H 4.105635 2.720806 0.000000 39 H 3.868266 2.416079 1.783449 0.000000 40 H 5.506831 6.107492 4.223750 4.509024 0.000000 41 H 6.474054 5.685770 5.744225 4.040343 6.438567 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.690598 0.152722 1.203133 2 15 0 4.178448 -1.362699 -0.811254 3 8 0 2.889968 -0.512850 -0.320332 4 8 0 1.108266 0.063806 1.359197 5 8 0 3.188081 -1.007745 2.168641 6 8 0 5.075333 -0.385365 -1.694066 7 8 0 3.543506 -2.323708 -1.929461 8 8 0 -0.280097 4.179528 -0.874958 9 8 0 -0.488997 1.124960 -0.862808 10 8 0 3.287727 1.499689 1.298809 11 8 0 4.908878 -1.986477 0.318107 12 7 0 -5.544372 -2.979045 -0.019906 13 7 0 -2.763552 0.555109 -1.118159 14 7 0 -4.099735 -1.077641 -1.941353 15 7 0 -4.455654 -1.825646 1.680764 16 7 0 -2.990537 0.053570 1.283239 17 6 0 0.308629 1.271405 1.440851 18 6 0 -1.786435 1.630829 -1.163119 19 6 0 0.178152 1.965813 0.087262 20 6 0 -0.650494 3.267911 0.154709 21 6 0 -2.055842 2.772674 -0.169777 22 6 0 -4.692805 -1.998190 0.367524 23 6 0 -3.238895 -0.146915 -0.020766 24 6 0 -4.066238 -1.137954 -0.558270 25 6 0 -3.311047 -0.073235 -2.224767 26 6 0 -3.637637 -0.830587 2.051128 27 1 0 3.986322 -1.466905 1.798905 28 1 0 2.907753 -2.958543 -1.556888 29 1 0 4.574870 0.093592 -2.376218 30 1 0 0.645009 4.436383 -0.733478 31 1 0 -5.835827 -3.654204 0.671505 32 1 0 -5.602151 -3.222004 -0.997492 33 1 0 0.762553 1.952952 2.167005 34 1 0 -0.664989 0.928201 1.796044 35 1 0 -1.793069 1.993335 -2.197614 36 1 0 1.181294 2.177666 -0.301644 37 1 0 -0.591833 3.747397 1.142214 38 1 0 -2.671343 3.564304 -0.602751 39 1 0 -2.542035 2.382928 0.727030 40 1 0 -3.082195 0.277538 -3.223521 41 1 0 -3.478740 -0.732614 3.122934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635148 0.0966483 0.0869921 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.3778614634 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74594229 A.U. after 10 cycles Convg = 0.6967D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000516239 RMS 0.000062167 Step number 52 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 6.52D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00056 0.00234 0.00267 0.00337 0.00415 Eigenvalues --- 0.00430 0.00494 0.00803 0.00960 0.01184 Eigenvalues --- 0.01501 0.02107 0.02196 0.02227 0.02338 Eigenvalues --- 0.02357 0.02401 0.02888 0.03061 0.03092 Eigenvalues --- 0.03326 0.03727 0.04287 0.04404 0.04890 Eigenvalues --- 0.05047 0.05131 0.05349 0.05433 0.05457 Eigenvalues --- 0.05649 0.05986 0.06096 0.06361 0.06682 Eigenvalues --- 0.06996 0.07616 0.08113 0.09343 0.11739 Eigenvalues --- 0.11976 0.14243 0.14620 0.14788 0.15131 Eigenvalues --- 0.15636 0.15898 0.15938 0.15997 0.16004 Eigenvalues --- 0.16026 0.16045 0.16291 0.16467 0.16830 Eigenvalues --- 0.17355 0.17751 0.18640 0.19839 0.20218 Eigenvalues --- 0.21196 0.22179 0.23358 0.23633 0.23814 Eigenvalues --- 0.24133 0.24777 0.24884 0.24998 0.25036 Eigenvalues --- 0.25220 0.25989 0.26443 0.27746 0.28147 Eigenvalues --- 0.30109 0.32860 0.33898 0.34232 0.34257 Eigenvalues --- 0.34289 0.34452 0.34561 0.34828 0.38487 Eigenvalues --- 0.39149 0.39760 0.41487 0.42339 0.43325 Eigenvalues --- 0.44037 0.44458 0.47362 0.50264 0.50782 Eigenvalues --- 0.51093 0.51285 0.52184 0.53302 0.53593 Eigenvalues --- 0.55899 0.56453 0.59082 0.61101 0.61948 Eigenvalues --- 0.64138 0.67948 0.76172 0.77245 0.78066 Eigenvalues --- 0.84990 0.90904 0.97843 0.99488 1.00937 Eigenvalues --- 1.04360 1.142181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 2.05695 -0.33228 -0.72466 Cosine: 0.941 > 0.500 Length: 1.213 GDIIS step was calculated using 3 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01698836 RMS(Int)= 0.00022750 Iteration 2 RMS(Cart)= 0.00025170 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16419 0.00041 -0.00259 0.00059 -0.00200 3.16219 R2 3.00938 -0.00020 0.00052 -0.00019 0.00032 3.00970 R3 3.00364 -0.00013 0.00079 -0.00015 0.00064 3.00428 R4 2.79017 -0.00005 -0.00011 -0.00010 -0.00021 2.78997 R5 3.06079 -0.00052 0.00104 -0.00045 0.00059 3.06138 R6 3.01110 0.00007 -0.00065 0.00001 -0.00063 3.01047 R7 3.03363 0.00018 0.00037 0.00039 0.00076 3.03439 R8 2.80170 0.00004 -0.00040 0.00001 -0.00039 2.80131 R9 2.74133 0.00013 -0.00138 -0.00008 -0.00146 2.73987 R10 1.87523 -0.00008 -0.00005 0.00007 0.00002 1.87525 R11 1.83721 -0.00001 0.00002 0.00003 0.00006 1.83727 R12 1.83800 -0.00000 0.00001 0.00003 0.00004 1.83804 R13 2.69142 0.00003 0.00006 0.00000 0.00006 2.69148 R14 1.83392 -0.00000 0.00001 -0.00001 0.00000 1.83393 R15 2.69207 -0.00010 0.00086 -0.00016 0.00070 2.69277 R16 2.70881 0.00016 -0.00044 0.00025 -0.00019 2.70862 R17 2.56150 -0.00002 0.00032 -0.00010 0.00022 2.56172 R18 1.90744 -0.00003 0.00008 -0.00001 0.00007 1.90751 R19 1.90670 -0.00003 0.00009 -0.00002 0.00007 1.90677 R20 2.74756 0.00003 -0.00055 0.00025 -0.00030 2.74725 R21 2.62057 -0.00006 0.00009 -0.00001 0.00008 2.62065 R22 2.61790 0.00001 0.00006 0.00004 0.00010 2.61801 R23 2.61690 -0.00000 0.00002 0.00001 0.00003 2.61693 R24 2.47199 0.00001 -0.00005 0.00000 -0.00004 2.47195 R25 2.54280 -0.00000 -0.00007 0.00002 -0.00005 2.54274 R26 2.53284 0.00000 0.00004 -0.00004 0.00000 2.53285 R27 2.53696 0.00002 -0.00011 0.00003 -0.00008 2.53688 R28 2.52837 0.00000 -0.00002 0.00002 0.00000 2.52837 R29 2.88543 -0.00008 0.00050 -0.00012 0.00038 2.88580 R30 2.06824 -0.00002 0.00015 -0.00001 0.00014 2.06837 R31 2.06308 0.00002 0.00006 0.00003 0.00008 2.06316 R32 2.90497 0.00002 -0.00024 0.00010 -0.00014 2.90483 R33 2.07150 0.00000 -0.00007 -0.00001 -0.00008 2.07142 R34 2.91940 -0.00002 -0.00021 -0.00001 -0.00022 2.91918 R35 2.07218 0.00001 0.00005 0.00003 0.00008 2.07226 R36 2.88179 -0.00001 -0.00001 0.00004 0.00003 2.88182 R37 2.07742 -0.00001 0.00002 -0.00004 -0.00002 2.07740 R38 2.06403 -0.00001 0.00004 -0.00002 0.00002 2.06405 R39 2.06366 -0.00000 0.00000 -0.00005 -0.00005 2.06361 R40 2.66558 0.00001 -0.00004 0.00004 -0.00000 2.66557 R41 2.64262 -0.00000 0.00004 -0.00001 0.00003 2.64265 R42 2.04661 0.00000 -0.00000 0.00001 0.00001 2.04662 R43 2.05591 0.00000 -0.00003 0.00002 -0.00001 2.05590 A1 1.75715 0.00002 -0.00026 0.00022 -0.00004 1.75711 A2 1.79795 -0.00007 0.00064 0.00014 0.00077 1.79872 A3 1.95350 0.00000 0.00089 -0.00031 0.00058 1.95408 A4 1.78308 0.00005 -0.00053 -0.00026 -0.00079 1.78230 A5 2.03357 -0.00001 -0.00035 -0.00032 -0.00067 2.03289 A6 2.09452 0.00001 -0.00034 0.00054 0.00020 2.09472 A7 1.86907 0.00003 0.00248 0.00100 0.00348 1.87254 A8 1.78297 0.00000 -0.00212 -0.00050 -0.00262 1.78035 A9 1.96254 0.00001 -0.00090 -0.00001 -0.00091 1.96163 A10 1.77612 0.00000 -0.00116 -0.00046 -0.00162 1.77450 A11 1.98536 -0.00002 -0.00156 -0.00063 -0.00219 1.98317 A12 2.06417 -0.00002 0.00330 0.00067 0.00397 2.06814 A13 2.18836 -0.00025 0.00463 0.00084 0.00547 2.19383 A14 2.10220 -0.00013 0.00098 -0.00053 0.00045 2.10265 A15 1.94257 0.00003 0.00050 0.00031 0.00082 1.94338 A16 1.98359 -0.00000 0.00035 -0.00012 0.00023 1.98382 A17 1.96323 -0.00004 0.00054 -0.00015 0.00039 1.96362 A18 1.88801 0.00001 -0.00006 0.00009 0.00004 1.88805 A19 1.93403 -0.00005 -0.00017 0.00005 -0.00013 1.93390 A20 2.05968 -0.00002 -0.00044 0.00009 -0.00036 2.05932 A21 2.07962 -0.00001 -0.00052 0.00012 -0.00041 2.07921 A22 2.07839 0.00002 -0.00064 0.00017 -0.00047 2.07792 A23 2.25155 -0.00010 0.00031 0.00016 0.00047 2.25202 A24 2.18521 0.00009 -0.00038 -0.00008 -0.00046 2.18474 A25 1.84112 0.00001 -0.00004 -0.00003 -0.00007 1.84105 A26 1.80827 0.00001 -0.00002 0.00003 0.00001 1.80827 A27 2.06286 0.00001 0.00002 -0.00001 0.00001 2.06287 A28 1.94906 -0.00000 -0.00000 0.00005 0.00005 1.94912 A29 1.95605 -0.00009 0.00046 -0.00012 0.00034 1.95639 A30 1.90405 -0.00000 0.00037 -0.00025 0.00011 1.90416 A31 1.82162 0.00005 0.00016 0.00031 0.00047 1.82209 A32 1.91815 0.00006 -0.00027 -0.00017 -0.00045 1.91770 A33 1.93390 -0.00000 -0.00016 0.00021 0.00005 1.93395 A34 1.92813 -0.00001 -0.00054 0.00004 -0.00050 1.92763 A35 1.92072 -0.00001 -0.00021 0.00018 -0.00002 1.92069 A36 1.86205 0.00004 -0.00029 0.00019 -0.00010 1.86196 A37 1.89852 -0.00000 -0.00022 -0.00024 -0.00046 1.89805 A38 1.99523 -0.00006 0.00060 -0.00010 0.00050 1.99573 A39 1.84397 0.00004 0.00030 -0.00010 0.00020 1.84416 A40 1.94241 0.00000 -0.00022 0.00005 -0.00017 1.94224 A41 1.93966 -0.00010 0.00033 0.00005 0.00038 1.94004 A42 1.84804 0.00002 0.00008 -0.00012 -0.00004 1.84800 A43 1.87972 0.00002 0.00012 -0.00013 -0.00000 1.87972 A44 1.97191 0.00006 -0.00044 0.00005 -0.00039 1.97152 A45 1.90085 0.00004 -0.00045 0.00025 -0.00019 1.90066 A46 1.92126 -0.00005 0.00040 -0.00012 0.00028 1.92155 A47 1.94811 -0.00001 0.00015 -0.00000 0.00014 1.94825 A48 1.86889 0.00004 -0.00020 0.00009 -0.00011 1.86878 A49 1.93518 0.00000 -0.00009 0.00010 0.00001 1.93518 A50 1.78370 -0.00002 -0.00009 0.00004 -0.00006 1.78365 A51 1.95866 0.00000 0.00019 -0.00021 -0.00001 1.95865 A52 1.96271 -0.00001 0.00003 -0.00001 0.00002 1.96273 A53 1.78975 0.00002 -0.00022 0.00025 0.00003 1.78979 A54 1.96163 -0.00000 -0.00013 -0.00004 -0.00017 1.96146 A55 1.92153 -0.00001 0.00016 -0.00001 0.00015 1.92168 A56 1.94797 -0.00000 0.00003 -0.00010 -0.00007 1.94790 A57 1.92992 -0.00001 0.00020 -0.00006 0.00013 1.93005 A58 1.91062 0.00001 -0.00004 -0.00003 -0.00007 1.91056 A59 2.07426 -0.00001 0.00003 -0.00003 -0.00001 2.07425 A60 2.13266 -0.00000 -0.00003 0.00002 -0.00001 2.13265 A61 2.07609 0.00001 -0.00000 0.00002 0.00001 2.07610 A62 2.25189 -0.00004 0.00001 -0.00000 0.00000 2.25189 A63 1.83112 0.00002 -0.00003 0.00005 0.00002 1.83114 A64 2.20016 0.00002 0.00003 -0.00005 -0.00002 2.20013 A65 2.30680 0.00004 -0.00002 0.00003 0.00001 2.30681 A66 1.94694 -0.00002 0.00003 -0.00003 -0.00000 1.94694 A67 2.02943 -0.00002 -0.00001 0.00000 -0.00001 2.02942 A68 1.99706 -0.00002 0.00005 -0.00001 0.00005 1.99710 A69 2.10161 0.00001 -0.00006 -0.00002 -0.00008 2.10153 A70 2.18449 0.00002 0.00000 0.00003 0.00003 2.18452 A71 2.24873 -0.00001 -0.00003 -0.00002 -0.00005 2.24868 A72 2.01332 0.00000 0.00002 0.00001 0.00003 2.01335 A73 2.02113 0.00001 0.00001 0.00001 0.00002 2.02115 D1 -2.59286 -0.00000 0.01143 0.00384 0.01527 -2.57759 D2 -0.75526 0.00004 0.01096 0.00366 0.01462 -0.74064 D3 1.51835 0.00001 0.01156 0.00424 0.01581 1.53415 D4 -2.00170 -0.00007 0.00354 0.00578 0.00932 -1.99238 D5 2.43203 -0.00001 0.00307 0.00564 0.00872 2.44075 D6 0.11447 -0.00007 0.00426 0.00539 0.00965 0.12413 D7 0.68928 0.00000 -0.00700 -0.00156 -0.00856 0.68072 D8 2.50693 0.00002 -0.00725 -0.00137 -0.00862 2.49831 D9 -1.49545 0.00006 -0.00850 -0.00164 -0.01015 -1.50560 D10 -1.77383 -0.00002 -0.01033 -0.00427 -0.01460 -1.78844 D11 2.65015 -0.00003 -0.00904 -0.00388 -0.01292 2.63723 D12 0.41930 -0.00002 -0.01112 -0.00436 -0.01547 0.40383 D13 -0.85704 -0.00006 -0.03360 -0.01136 -0.04496 -0.90199 D14 1.00701 -0.00004 -0.03559 -0.01177 -0.04736 0.95965 D15 -3.03640 -0.00008 -0.03325 -0.01166 -0.04490 -3.08131 D16 -1.14371 0.00007 0.03903 0.01251 0.05154 -1.09217 D17 -3.07413 0.00004 0.03739 0.01174 0.04912 -3.02501 D18 1.02059 0.00007 0.03825 0.01251 0.05076 1.07135 D19 1.29469 -0.00000 -0.00212 -0.00165 -0.00377 1.29092 D20 -0.83363 -0.00002 -0.00234 -0.00118 -0.00352 -0.83715 D21 -2.89461 -0.00003 -0.00197 -0.00127 -0.00324 -2.89786 D22 -1.10490 -0.00007 0.00644 -0.00478 0.00166 -1.10324 D23 -3.04347 -0.00006 0.00659 -0.00487 0.00171 -3.04175 D24 1.09272 -0.00007 0.00674 -0.00498 0.00176 1.09447 D25 -2.33007 0.00007 -0.00145 0.00199 0.00054 -2.32953 D26 -0.15636 0.00001 -0.00103 0.00211 0.00108 -0.15528 D27 1.94070 0.00003 -0.00157 0.00214 0.00058 1.94128 D28 1.91973 0.00002 0.00008 -0.00166 -0.00157 1.91816 D29 -0.22772 -0.00001 0.00038 -0.00167 -0.00129 -0.22901 D30 -2.28275 0.00002 -0.00019 -0.00140 -0.00159 -2.28434 D31 -0.19641 -0.00000 -0.00257 0.00059 -0.00198 -0.19838 D32 2.96535 -0.00000 -0.00226 0.00038 -0.00187 2.96348 D33 -2.95397 0.00001 0.00210 -0.00051 0.00159 -2.95238 D34 0.20779 0.00000 0.00241 -0.00071 0.00169 0.20948 D35 1.22102 -0.00001 0.00175 0.00104 0.00280 1.22381 D36 -0.87379 -0.00000 0.00187 0.00073 0.00259 -0.87120 D37 -3.01553 0.00001 0.00155 0.00080 0.00235 -3.01318 D38 -1.79363 -0.00002 0.00310 0.00044 0.00354 -1.79009 D39 2.39474 -0.00002 0.00321 0.00012 0.00334 2.39808 D40 0.25301 -0.00001 0.00290 0.00019 0.00309 0.25610 D41 0.09380 -0.00002 0.00036 -0.00055 -0.00019 0.09361 D42 -3.05420 -0.00002 0.00091 -0.00035 0.00057 -3.05363 D43 3.12784 -0.00000 -0.00081 -0.00005 -0.00085 3.12698 D44 -0.02016 -0.00000 -0.00025 0.00016 -0.00009 -0.02025 D45 3.06156 0.00001 -0.00091 0.00032 -0.00059 3.06097 D46 -0.08729 0.00001 -0.00116 0.00050 -0.00066 -0.08795 D47 0.02223 0.00000 0.00015 -0.00018 -0.00003 0.02220 D48 -3.12662 0.00000 -0.00010 -0.00000 -0.00010 -3.12672 D49 -3.13527 0.00000 0.00013 0.00008 0.00021 -3.13506 D50 -0.00047 0.00000 -0.00021 0.00000 -0.00020 -0.00067 D51 -0.01353 -0.00000 0.00003 0.00011 0.00014 -0.01338 D52 3.13572 -0.00001 0.00029 -0.00008 0.00022 3.13594 D53 -3.11293 -0.00000 0.00043 -0.00021 0.00022 -3.11271 D54 0.00916 -0.00000 0.00013 -0.00001 0.00012 0.00928 D55 -0.00297 0.00000 0.00001 0.00011 0.00012 -0.00285 D56 3.14108 -0.00000 0.00024 -0.00001 0.00023 3.14131 D57 3.13801 0.00001 0.00026 0.00029 0.00056 3.13857 D58 0.00408 0.00000 -0.00040 0.00005 -0.00035 0.00372 D59 -0.00365 -0.00000 0.00011 -0.00012 -0.00002 -0.00367 D60 3.13548 0.00000 -0.00012 -0.00001 -0.00013 3.13535 D61 1.08372 0.00001 -0.00191 0.00095 -0.00096 1.08276 D62 -3.12495 0.00001 -0.00188 0.00086 -0.00102 -3.12597 D63 -0.98430 0.00002 -0.00198 0.00092 -0.00106 -0.98537 D64 -3.07922 -0.00001 -0.00133 0.00043 -0.00090 -3.08012 D65 -1.00471 -0.00001 -0.00129 0.00034 -0.00095 -1.00567 D66 1.13594 -0.00000 -0.00140 0.00039 -0.00100 1.13494 D67 -0.94334 0.00001 -0.00230 0.00051 -0.00179 -0.94513 D68 1.13117 0.00001 -0.00226 0.00042 -0.00185 1.12933 D69 -3.01136 0.00002 -0.00237 0.00047 -0.00189 -3.01325 D70 0.47567 0.00000 0.00120 -0.00165 -0.00045 0.47522 D71 2.56979 0.00001 0.00104 -0.00163 -0.00060 2.56919 D72 -1.57854 0.00001 0.00102 -0.00171 -0.00069 -1.57923 D73 2.60296 -0.00002 0.00111 -0.00134 -0.00023 2.60273 D74 -1.58611 -0.00001 0.00095 -0.00132 -0.00038 -1.58648 D75 0.54875 -0.00001 0.00093 -0.00140 -0.00047 0.54828 D76 -1.59292 -0.00002 0.00176 -0.00150 0.00026 -1.59266 D77 0.50120 -0.00001 0.00160 -0.00149 0.00011 0.50131 D78 2.63606 -0.00000 0.00158 -0.00156 0.00002 2.63608 D79 -1.47727 -0.00002 0.00067 0.00040 0.00107 -1.47620 D80 0.51476 0.00000 0.00045 0.00052 0.00097 0.51574 D81 2.62128 -0.00002 0.00053 0.00043 0.00096 2.62224 D82 2.67902 0.00005 0.00048 0.00039 0.00087 2.67988 D83 -1.61213 0.00007 0.00026 0.00051 0.00077 -1.61137 D84 0.49438 0.00005 0.00033 0.00042 0.00075 0.49514 D85 0.54979 -0.00002 0.00106 0.00012 0.00119 0.55097 D86 2.54182 0.00001 0.00084 0.00024 0.00109 2.54291 D87 -1.63485 -0.00001 0.00092 0.00015 0.00107 -1.63377 D88 1.46223 -0.00000 -0.00097 0.00070 -0.00027 1.46196 D89 -0.64135 -0.00001 -0.00070 0.00064 -0.00006 -0.64141 D90 -2.77271 -0.00001 -0.00081 0.00079 -0.00002 -2.77273 D91 -0.58740 0.00001 -0.00101 0.00065 -0.00037 -0.58776 D92 -2.69098 -0.00000 -0.00074 0.00059 -0.00015 -2.69113 D93 1.46084 -0.00000 -0.00085 0.00074 -0.00011 1.46073 D94 -2.69111 0.00002 -0.00120 0.00087 -0.00033 -2.69144 D95 1.48849 0.00001 -0.00093 0.00082 -0.00011 1.48838 D96 -0.64287 0.00001 -0.00104 0.00097 -0.00008 -0.64294 D97 -0.03578 0.00000 -0.00104 0.00008 -0.00096 -0.03674 D98 3.11286 0.00000 -0.00069 0.00016 -0.00053 3.11233 D99 3.12600 -0.00000 -0.00073 -0.00012 -0.00085 3.12515 D100 -0.00854 -0.00000 -0.00038 -0.00004 -0.00042 -0.00896 D101 0.01348 -0.00000 0.00030 -0.00011 0.00019 0.01366 D102 -3.13373 -0.00000 0.00002 -0.00017 -0.00016 -3.13389 D103 -3.13427 -0.00000 0.00083 0.00009 0.00092 -3.13335 D104 0.00171 -0.00000 0.00055 0.00003 0.00058 0.00228 Item Value Threshold Converged? Maximum Force 0.000516 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.164612 0.010000 NO RMS Displacement 0.016990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930562 0.000000 3 O 1.673361 1.620014 0.000000 4 O 1.592666 4.018737 2.514770 0.000000 5 O 1.589798 3.160626 2.555353 2.475301 0.000000 6 O 3.804899 1.593070 2.587717 5.035383 4.351088 7 O 4.079016 1.605730 2.507010 4.722222 4.313905 8 O 5.417739 7.105227 5.677879 4.884600 6.943662 9 O 3.911094 5.271143 3.781027 2.934991 5.216302 10 O 1.476386 3.677978 2.612974 2.610158 2.656248 11 O 3.208226 1.482388 2.579083 4.438784 2.709299 12 N 8.890423 9.861474 8.784935 7.441961 9.207248 13 N 5.936983 7.185257 5.796307 4.620718 6.969671 14 N 7.576276 8.328055 7.183385 6.266509 8.355294 15 N 7.429426 8.980954 7.721898 5.884287 7.700268 16 N 5.683464 7.588816 6.117378 4.100617 6.332125 17 C 2.642128 5.190324 3.592471 1.449875 3.745825 18 C 5.272198 6.664174 5.200297 4.145999 6.538635 19 C 3.291366 5.271466 3.685361 2.469749 4.714490 20 C 4.685798 6.751232 5.190123 3.847703 6.089816 21 C 5.590516 7.494629 5.927606 4.435464 6.873385 22 C 7.732081 8.948174 7.750217 6.234057 8.137838 23 C 6.059527 7.537614 6.138727 4.564824 6.839732 24 C 7.096343 8.225873 6.978315 5.645207 7.743001 25 C 6.908168 7.699490 6.486394 5.687754 7.889195 26 C 6.461152 8.328036 6.950000 4.879670 6.830040 27 H 2.158886 2.618138 2.568015 3.287118 0.992342 28 H 4.135720 2.172587 2.714091 4.517451 4.201036 29 H 4.086494 2.174044 2.748180 5.131004 4.904614 30 H 5.126253 6.785808 5.438009 4.869696 6.674581 31 H 9.347999 10.353533 9.319826 7.903760 9.513466 32 H 9.212703 9.926152 8.928808 7.830491 9.589671 33 H 2.809757 5.616508 4.093365 2.082957 3.833512 34 H 3.495132 5.952549 4.376636 2.020235 4.330859 35 H 5.917838 6.968567 5.620152 4.978725 7.267266 36 H 2.937805 4.659838 3.175622 2.689638 4.501556 37 H 4.868188 7.253944 5.683540 4.061918 6.164393 38 H 6.604899 8.426005 6.889109 5.511088 7.931204 39 H 5.705939 7.832781 6.233522 4.368467 6.811971 40 H 7.267234 7.791433 6.669477 6.209014 8.356392 41 H 6.524829 8.624245 7.243873 4.980708 6.745299 6 7 8 9 10 6 O 0.000000 7 O 2.480167 0.000000 8 O 7.092223 7.592142 0.000000 9 O 5.819256 5.375079 3.061038 0.000000 10 O 3.991524 5.015616 4.967791 4.368869 0.000000 11 O 2.574546 2.654637 8.141715 6.325412 3.977409 12 N 11.039170 9.259427 8.927082 6.566467 9.988254 13 N 7.903399 6.933409 4.400075 2.358868 6.584368 14 N 9.180021 7.687405 6.584953 4.363674 8.466046 15 N 10.204286 8.750112 7.748239 5.561669 8.435631 16 N 8.607641 7.623916 5.388167 3.468793 6.444600 17 C 5.950822 5.874205 3.764043 2.442632 2.991277 18 C 7.164723 6.640216 2.974283 1.424954 5.643159 19 C 5.722266 5.787009 2.456952 1.433339 3.371462 20 C 7.046543 7.266806 1.424269 2.377530 4.468456 21 C 7.947314 7.737830 2.372655 2.377173 5.687639 22 C 10.097177 8.509557 7.693025 5.380566 8.761802 23 C 8.474707 7.330634 5.310652 3.146286 6.859744 24 C 9.225432 7.772531 6.535357 4.244271 8.029154 25 C 8.386715 7.165511 5.393570 3.353117 7.642405 26 C 9.491992 8.310336 6.703968 4.717583 7.346719 27 H 3.818837 3.846890 7.564520 5.806611 3.093323 28 H 3.364179 0.972649 7.773392 5.268719 5.287042 29 H 0.972241 2.643169 6.558242 5.400780 4.202865 30 H 6.629240 7.431477 0.970472 3.500846 4.447293 31 H 11.613282 9.775201 9.727600 7.334041 10.494478 32 H 11.043834 9.181767 9.116953 6.712000 10.321083 33 H 6.259584 6.528686 3.911409 3.381231 2.707930 34 H 6.852661 6.469368 4.224580 2.673258 4.024453 35 H 7.276774 6.827921 2.968850 2.058206 6.189950 36 H 4.873882 5.318087 2.544673 2.052492 2.733431 37 H 7.578233 7.939366 2.086385 3.302693 4.488287 38 H 8.764041 8.627134 2.483930 3.283386 6.589227 39 H 8.460038 8.103657 3.303109 2.885846 5.924465 40 H 8.299923 7.177479 5.346588 3.604908 7.904721 41 H 9.826455 8.767252 7.095997 5.320723 7.356984 11 12 13 14 15 11 O 0.000000 12 N 10.478790 0.000000 13 N 8.187701 4.629341 0.000000 14 N 9.300898 3.065098 2.264769 0.000000 15 N 9.447769 2.325563 4.045433 3.715628 0.000000 16 N 8.204445 4.173432 2.463697 3.592737 2.415768 17 C 5.744963 7.379223 4.061210 6.030663 5.688477 18 C 7.736312 6.056487 1.453784 3.645639 5.211726 19 C 6.161350 7.563947 3.477776 5.627131 6.196975 20 C 7.645875 7.938236 3.666684 5.930929 6.539332 21 C 8.438713 6.729342 2.513748 4.706437 5.507132 22 C 9.578522 1.355603 3.528316 2.555417 1.345562 23 C 8.341130 3.651982 1.386789 2.301317 2.682131 24 C 9.032654 2.421732 2.208442 1.384818 2.374399 25 C 8.785324 4.277091 1.385389 1.308098 4.431039 26 C 8.785608 3.541375 3.567759 4.026736 1.340325 27 H 1.818900 9.802922 7.613103 8.897157 8.441678 28 H 2.931583 8.501724 6.586400 7.160670 8.042458 29 H 3.419791 10.822462 7.462809 8.747634 10.089638 30 H 7.778310 9.685055 5.178870 7.372655 8.430071 31 H 10.852258 1.009409 5.509917 4.059373 2.503353 32 H 10.632595 1.009018 4.726334 2.783147 3.230531 33 H 6.014478 8.299994 5.017484 7.048948 6.462489 34 H 6.457197 6.510178 3.610139 5.457272 4.688396 35 H 8.172665 6.598427 2.043400 3.849214 6.059387 36 H 5.617548 8.479850 4.343070 6.415513 7.193843 37 H 7.987523 8.434629 4.474165 6.715861 6.803919 38 H 9.429425 7.170815 3.054702 5.039640 6.119115 39 H 8.637118 6.191706 2.607112 4.640797 4.720697 40 H 8.997439 5.189579 2.147361 2.125054 5.510145 41 H 8.927175 4.380812 4.489639 5.113879 2.056455 16 17 18 19 20 16 N 0.000000 17 C 3.522347 0.000000 18 C 3.150397 3.361144 0.000000 19 C 3.891628 1.527101 2.352834 0.000000 20 C 4.133766 2.561005 2.388932 1.544764 0.000000 21 C 3.220914 3.230086 1.537169 2.388970 1.524991 22 C 2.818811 6.070878 4.894929 6.286766 6.642680 23 C 1.342457 4.090894 2.564355 4.019727 4.288990 24 C 2.442914 5.379050 3.637216 5.297594 5.620653 25 C 3.524881 5.322225 2.520590 4.654496 4.889056 26 C 1.337958 4.514586 4.452009 5.124234 5.415427 27 H 7.155088 4.599524 7.180411 5.401678 6.827139 28 H 7.123537 5.736884 6.483100 5.792224 7.296907 29 H 8.422140 5.883344 6.669290 5.410948 6.654504 30 H 6.041730 3.854758 3.736436 2.644242 1.957738 31 H 4.713399 7.911766 6.906021 8.251754 8.664763 32 H 4.769675 7.813362 6.175252 7.841426 8.244313 33 H 4.300416 1.094536 4.205883 2.160233 2.788127 34 H 2.539179 1.091779 3.241299 2.169916 2.856948 35 H 4.161013 4.263254 1.096151 3.017846 2.908916 36 H 4.944861 2.149281 3.138974 1.096592 2.180118 37 H 4.407437 2.651205 3.349887 2.208915 1.099315 38 H 3.996432 4.278710 2.198778 3.339176 2.178372 39 H 2.435327 3.140786 2.170106 2.825262 2.165425 40 H 4.513228 5.849072 2.784285 4.941618 5.124832 41 H 2.059355 4.606088 5.179263 5.467933 5.729337 21 22 23 24 25 21 C 0.000000 22 C 5.477934 0.000000 23 C 3.153623 2.385761 0.000000 24 C 4.414776 1.410561 1.398430 0.000000 25 C 3.728951 3.512073 2.206432 2.116872 0.000000 26 C 4.518249 2.304591 2.217922 2.662172 4.354724 27 H 7.634519 8.798240 7.556269 8.381265 8.429774 28 H 7.620192 7.809026 6.837789 7.178857 6.781677 29 H 7.510094 9.884511 8.171055 8.910044 7.876937 30 H 3.221750 8.432383 6.049566 7.300085 6.179906 31 H 7.503890 2.034937 4.418526 3.312770 5.252086 32 H 7.014851 2.046330 3.999274 2.625751 4.082784 33 H 3.751220 6.972638 5.021350 6.347998 6.322111 34 H 3.031644 5.180352 3.329647 4.624133 4.915482 35 H 2.188057 5.560605 3.377879 4.202308 2.564246 36 H 3.294340 7.238589 5.003155 6.212596 5.378819 37 H 2.194271 7.102398 4.850885 6.232129 5.773348 38 H 1.092250 5.997699 3.798723 4.905606 4.035704 39 H 1.092015 4.894553 2.728555 4.047151 3.917706 40 H 4.075997 4.546288 3.234570 3.174209 1.083022 41 H 5.014710 3.266168 3.206771 3.749763 5.390809 26 27 28 29 30 26 C 0.000000 27 H 7.650607 0.000000 28 H 7.693396 3.825437 0.000000 29 H 9.390904 4.513914 3.543045 0.000000 30 H 7.338198 7.241317 7.711104 6.126348 0.000000 31 H 3.835042 10.108628 8.965982 11.464487 10.460570 32 H 4.344065 10.119578 8.438515 10.771296 9.885667 33 H 5.210358 4.720504 6.474081 6.263582 3.820555 34 H 3.465662 5.231972 6.186576 6.783421 4.518467 35 H 5.424944 7.822028 6.763739 6.656056 3.747756 36 H 6.150967 5.052842 5.498787 4.531620 2.360843 37 H 5.574312 6.972989 7.961671 7.284951 2.350728 38 H 5.222904 8.679246 8.547003 8.253126 3.431634 39 H 3.643586 7.650491 7.878947 8.121256 4.063049 40 H 5.418347 8.823634 6.901523 7.687578 6.112340 41 H 1.087936 7.618074 8.156300 9.809432 7.656188 31 32 33 34 35 31 H 0.000000 32 H 1.739635 0.000000 33 H 8.787184 8.791327 0.000000 34 H 7.000444 7.028509 1.795783 0.000000 35 H 7.514511 6.568624 5.057716 4.284168 0.000000 36 H 9.175623 8.696937 2.513291 3.061313 3.532975 37 H 9.084188 8.846883 2.470430 2.893512 3.958769 38 H 7.984682 7.403969 4.696203 4.088241 2.404378 39 H 6.878390 6.615956 3.629589 2.602129 3.043941 40 H 6.181452 4.852984 6.827719 5.607673 2.378566 41 H 4.483356 5.261382 5.113566 3.529392 6.211462 36 37 38 39 40 36 H 0.000000 37 H 2.773293 0.000000 38 H 4.106104 2.720742 0.000000 39 H 3.868370 2.416247 1.783397 0.000000 40 H 5.504607 6.107534 4.226243 4.510582 0.000000 41 H 6.476879 5.686914 5.742482 4.039233 6.438562 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692376 0.160783 1.208771 2 15 0 4.161344 -1.373183 -0.810455 3 8 0 2.887811 -0.503239 -0.314717 4 8 0 1.109952 0.074810 1.367289 5 8 0 3.188067 -1.001537 2.173530 6 8 0 5.067291 -0.417618 -1.707130 7 8 0 3.501580 -2.329402 -1.918934 8 8 0 -0.273482 4.177455 -0.894067 9 8 0 -0.480655 1.123572 -0.865252 10 8 0 3.291403 1.506718 1.305412 11 8 0 4.892235 -1.997829 0.317858 12 7 0 -5.535353 -2.979500 -0.008905 13 7 0 -2.754607 0.550701 -1.120631 14 7 0 -4.085187 -1.089723 -1.937787 15 7 0 -4.453847 -1.813618 1.687948 16 7 0 -2.989792 0.064855 1.283209 17 6 0 0.311545 1.282874 1.439849 18 6 0 -1.778476 1.626911 -1.169890 19 6 0 0.184100 1.969534 0.081802 20 6 0 -0.644938 3.271670 0.140397 21 6 0 -2.049650 2.774065 -0.183284 22 6 0 -4.686116 -1.995113 0.375070 23 6 0 -3.233344 -0.144434 -0.020276 24 6 0 -4.057237 -1.140305 -0.554176 25 6 0 -3.296853 -0.086156 -2.225024 26 6 0 -3.638392 -0.815102 2.054651 27 1 0 3.980021 -1.468204 1.799667 28 1 0 2.826137 -2.921383 -1.545597 29 1 0 4.576880 0.033639 -2.415026 30 1 0 0.651798 4.434317 -0.753730 31 1 0 -5.827016 -3.651243 0.685790 32 1 0 -5.588090 -3.229671 -0.984994 33 1 0 0.764608 1.968739 2.162575 34 1 0 -0.663124 0.943169 1.795663 35 1 0 -1.783622 1.983901 -2.206268 36 1 0 1.188235 2.179286 -0.305793 37 1 0 -0.587879 3.756919 1.125167 38 1 0 -2.664757 3.563036 -0.621666 39 1 0 -2.537122 2.389287 0.714944 40 1 0 -3.064585 0.258106 -3.225260 41 1 0 -3.483232 -0.709992 3.126323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628353 0.0969960 0.0872811 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2925.3544608377 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74594966 A.U. after 10 cycles Convg = 0.9560D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000796378 RMS 0.000101799 Step number 53 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.04D-01 RLast= 1.26D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00063 0.00222 0.00261 0.00333 0.00409 Eigenvalues --- 0.00423 0.00489 0.00722 0.00916 0.01192 Eigenvalues --- 0.01490 0.02106 0.02196 0.02227 0.02338 Eigenvalues --- 0.02357 0.02400 0.02887 0.03049 0.03072 Eigenvalues --- 0.03325 0.03734 0.04275 0.04404 0.04890 Eigenvalues --- 0.05049 0.05142 0.05348 0.05433 0.05457 Eigenvalues --- 0.05649 0.05987 0.06097 0.06348 0.06682 Eigenvalues --- 0.06995 0.07599 0.08116 0.09341 0.11740 Eigenvalues --- 0.11911 0.14258 0.14588 0.14771 0.15133 Eigenvalues --- 0.15607 0.15890 0.15934 0.15994 0.16003 Eigenvalues --- 0.16014 0.16045 0.16271 0.16434 0.16810 Eigenvalues --- 0.17302 0.17577 0.18595 0.19828 0.20212 Eigenvalues --- 0.21192 0.22217 0.23345 0.23630 0.23813 Eigenvalues --- 0.24126 0.24802 0.24881 0.24999 0.25035 Eigenvalues --- 0.25214 0.25893 0.26403 0.27774 0.28118 Eigenvalues --- 0.29863 0.32825 0.33899 0.34228 0.34258 Eigenvalues --- 0.34287 0.34447 0.34562 0.34759 0.38584 Eigenvalues --- 0.38938 0.39765 0.41446 0.42352 0.43327 Eigenvalues --- 0.44037 0.44457 0.47569 0.50276 0.50782 Eigenvalues --- 0.51092 0.51296 0.52166 0.53303 0.53597 Eigenvalues --- 0.55896 0.56448 0.59044 0.61101 0.61952 Eigenvalues --- 0.63905 0.68360 0.76044 0.77251 0.77957 Eigenvalues --- 0.83560 0.90619 0.98042 0.99511 1.00936 Eigenvalues --- 1.05804 1.130011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80355 -1.29524 0.16646 -1.23806 1.56329 Cosine: 0.949 > 0.500 Length: 2.156 GDIIS step was calculated using 5 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00517644 RMS(Int)= 0.00002711 Iteration 2 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16219 0.00080 0.00090 -0.00009 0.00082 3.16301 R2 3.00970 -0.00009 -0.00059 0.00029 -0.00030 3.00940 R3 3.00428 -0.00041 0.00004 -0.00006 -0.00002 3.00426 R4 2.78997 -0.00006 -0.00017 0.00002 -0.00015 2.78982 R5 3.06138 -0.00076 -0.00106 0.00017 -0.00089 3.06049 R6 3.01047 0.00025 -0.00010 0.00027 0.00017 3.01064 R7 3.03439 0.00012 0.00078 -0.00001 0.00078 3.03517 R8 2.80131 0.00012 0.00005 -0.00001 0.00004 2.80135 R9 2.73987 0.00040 0.00014 0.00058 0.00072 2.74058 R10 1.87525 -0.00007 -0.00016 -0.00010 -0.00026 1.87500 R11 1.83727 -0.00002 -0.00007 0.00002 -0.00005 1.83722 R12 1.83804 -0.00002 -0.00003 -0.00001 -0.00004 1.83800 R13 2.69148 0.00002 0.00012 -0.00014 -0.00002 2.69146 R14 1.83393 0.00000 -0.00002 0.00000 -0.00001 1.83391 R15 2.69277 -0.00021 -0.00010 -0.00039 -0.00050 2.69228 R16 2.70862 0.00022 0.00088 0.00028 0.00117 2.70979 R17 2.56172 -0.00007 0.00005 0.00001 0.00006 2.56178 R18 1.90751 -0.00004 -0.00007 0.00002 -0.00005 1.90746 R19 1.90677 -0.00005 -0.00007 0.00002 -0.00006 1.90671 R20 2.74725 0.00008 0.00013 0.00026 0.00040 2.74765 R21 2.62065 -0.00008 -0.00017 -0.00003 -0.00021 2.62044 R22 2.61801 -0.00001 0.00008 -0.00005 0.00002 2.61803 R23 2.61693 -0.00000 -0.00011 0.00002 -0.00008 2.61684 R24 2.47195 0.00002 -0.00000 0.00003 0.00003 2.47197 R25 2.54274 0.00001 -0.00006 0.00000 -0.00006 2.54268 R26 2.53285 0.00001 -0.00002 0.00001 -0.00000 2.53284 R27 2.53688 0.00003 0.00008 -0.00000 0.00007 2.53695 R28 2.52837 0.00000 0.00000 -0.00002 -0.00002 2.52836 R29 2.88580 -0.00011 -0.00030 -0.00021 -0.00051 2.88529 R30 2.06837 -0.00004 0.00002 -0.00010 -0.00008 2.06829 R31 2.06316 0.00001 0.00004 -0.00003 0.00001 2.06318 R32 2.90483 0.00005 0.00022 0.00001 0.00024 2.90506 R33 2.07142 0.00002 -0.00004 0.00006 0.00002 2.07144 R34 2.91918 -0.00003 -0.00007 -0.00001 -0.00008 2.91910 R35 2.07226 -0.00000 -0.00018 0.00001 -0.00017 2.07208 R36 2.88182 -0.00001 -0.00005 0.00006 0.00001 2.88183 R37 2.07740 -0.00001 -0.00007 0.00002 -0.00005 2.07735 R38 2.06405 -0.00001 -0.00004 -0.00001 -0.00004 2.06401 R39 2.06361 0.00001 0.00001 0.00001 0.00002 2.06363 R40 2.66557 0.00001 0.00004 -0.00002 0.00002 2.66560 R41 2.64265 -0.00001 0.00005 0.00002 0.00006 2.64271 R42 2.04662 0.00000 -0.00001 0.00000 -0.00000 2.04661 R43 2.05590 0.00000 -0.00001 0.00001 -0.00000 2.05590 A1 1.75711 0.00003 -0.00018 -0.00039 -0.00056 1.75654 A2 1.79872 -0.00012 -0.00010 -0.00006 -0.00016 1.79856 A3 1.95408 -0.00001 -0.00022 0.00019 -0.00003 1.95404 A4 1.78230 0.00009 0.00011 0.00028 0.00039 1.78269 A5 2.03289 -0.00000 0.00044 0.00001 0.00045 2.03335 A6 2.09472 0.00002 -0.00010 -0.00010 -0.00020 2.09452 A7 1.87254 0.00002 0.00084 0.00029 0.00113 1.87368 A8 1.78035 0.00004 -0.00035 -0.00029 -0.00064 1.77971 A9 1.96163 -0.00002 0.00029 -0.00008 0.00021 1.96184 A10 1.77450 0.00003 -0.00030 0.00006 -0.00025 1.77426 A11 1.98317 0.00001 -0.00067 -0.00013 -0.00080 1.98237 A12 2.06814 -0.00007 0.00027 0.00016 0.00043 2.06857 A13 2.19383 -0.00045 -0.00017 -0.00057 -0.00074 2.19309 A14 2.10265 -0.00017 0.00025 -0.00068 -0.00043 2.10222 A15 1.94338 0.00003 0.00016 -0.00023 -0.00007 1.94331 A16 1.98382 -0.00003 0.00011 -0.00031 -0.00020 1.98362 A17 1.96362 -0.00005 -0.00037 -0.00024 -0.00061 1.96301 A18 1.88805 0.00001 0.00001 -0.00003 -0.00001 1.88803 A19 1.93390 -0.00006 -0.00015 0.00007 -0.00009 1.93382 A20 2.05932 -0.00002 -0.00010 -0.00020 -0.00029 2.05903 A21 2.07921 -0.00000 -0.00005 -0.00013 -0.00018 2.07903 A22 2.07792 0.00002 0.00020 -0.00018 0.00002 2.07794 A23 2.25202 -0.00016 0.00027 -0.00034 -0.00007 2.25195 A24 2.18474 0.00014 -0.00005 0.00028 0.00023 2.18498 A25 1.84105 0.00002 -0.00000 0.00001 0.00001 1.84106 A26 1.80827 0.00001 0.00007 -0.00003 0.00004 1.80831 A27 2.06287 0.00001 0.00003 -0.00000 0.00003 2.06289 A28 1.94912 -0.00001 0.00005 -0.00002 0.00003 1.94914 A29 1.95639 -0.00008 -0.00028 -0.00054 -0.00082 1.95557 A30 1.90416 -0.00000 -0.00037 0.00027 -0.00011 1.90405 A31 1.82209 0.00004 0.00023 -0.00019 0.00005 1.82214 A32 1.91770 0.00007 0.00087 0.00018 0.00105 1.91875 A33 1.93395 -0.00002 -0.00024 0.00002 -0.00022 1.93373 A34 1.92763 -0.00000 -0.00027 0.00026 -0.00001 1.92762 A35 1.92069 -0.00002 0.00022 -0.00003 0.00019 1.92089 A36 1.86196 0.00006 0.00024 0.00003 0.00027 1.86222 A37 1.89805 0.00000 -0.00011 0.00032 0.00020 1.89826 A38 1.99573 -0.00009 -0.00025 -0.00023 -0.00048 1.99525 A39 1.84416 0.00004 -0.00012 -0.00006 -0.00018 1.84398 A40 1.94224 0.00001 0.00002 0.00001 0.00003 1.94227 A41 1.94004 -0.00012 -0.00057 -0.00043 -0.00100 1.93903 A42 1.84800 0.00002 -0.00042 -0.00001 -0.00043 1.84757 A43 1.87972 0.00002 -0.00047 0.00005 -0.00042 1.87930 A44 1.97152 0.00008 0.00095 0.00006 0.00101 1.97253 A45 1.90066 0.00005 0.00090 0.00010 0.00099 1.90165 A46 1.92155 -0.00006 -0.00050 0.00023 -0.00027 1.92128 A47 1.94825 -0.00000 -0.00050 0.00005 -0.00045 1.94780 A48 1.86878 0.00005 0.00014 -0.00003 0.00011 1.86888 A49 1.93518 -0.00000 0.00020 -0.00000 0.00020 1.93538 A50 1.78365 -0.00004 0.00005 0.00006 0.00011 1.78376 A51 1.95865 0.00001 -0.00000 -0.00013 -0.00014 1.95851 A52 1.96273 -0.00001 0.00010 0.00007 0.00017 1.96290 A53 1.78979 0.00002 -0.00003 -0.00004 -0.00007 1.78972 A54 1.96146 0.00000 -0.00006 0.00010 0.00004 1.96150 A55 1.92168 -0.00001 0.00002 -0.00011 -0.00009 1.92159 A56 1.94790 -0.00000 -0.00002 0.00009 0.00007 1.94797 A57 1.93005 -0.00001 -0.00012 -0.00004 -0.00016 1.92989 A58 1.91056 0.00001 0.00020 -0.00001 0.00019 1.91074 A59 2.07425 -0.00001 -0.00003 -0.00001 -0.00005 2.07421 A60 2.13265 0.00000 -0.00005 0.00002 -0.00002 2.13263 A61 2.07610 0.00001 0.00008 -0.00001 0.00007 2.07617 A62 2.25189 -0.00004 -0.00006 -0.00001 -0.00008 2.25182 A63 1.83114 0.00002 0.00007 0.00001 0.00007 1.83122 A64 2.20013 0.00002 -0.00000 0.00001 0.00000 2.20014 A65 2.30681 0.00004 0.00016 -0.00000 0.00015 2.30697 A66 1.94694 -0.00002 -0.00006 -0.00001 -0.00007 1.94686 A67 2.02942 -0.00002 -0.00009 0.00001 -0.00008 2.02934 A68 1.99710 -0.00003 -0.00006 0.00002 -0.00004 1.99706 A69 2.10153 0.00002 -0.00003 0.00003 0.00000 2.10154 A70 2.18452 0.00001 0.00009 -0.00005 0.00004 2.18456 A71 2.24868 -0.00001 -0.00007 0.00003 -0.00004 2.24864 A72 2.01335 0.00000 0.00002 -0.00000 0.00002 2.01337 A73 2.02115 0.00001 0.00004 -0.00002 0.00002 2.02117 D1 -2.57759 0.00000 0.00200 -0.00068 0.00132 -2.57627 D2 -0.74064 0.00007 0.00203 -0.00051 0.00153 -0.73912 D3 1.53415 -0.00001 0.00170 -0.00055 0.00114 1.53530 D4 -1.99238 -0.00009 0.00000 -0.00562 -0.00561 -1.99799 D5 2.44075 0.00001 0.00014 -0.00552 -0.00539 2.43536 D6 0.12413 -0.00009 -0.00017 -0.00564 -0.00581 0.11832 D7 0.68072 0.00000 -0.00030 0.00315 0.00285 0.68358 D8 2.49831 0.00002 -0.00049 0.00281 0.00232 2.50063 D9 -1.50560 0.00011 0.00015 0.00302 0.00317 -1.50243 D10 -1.78844 0.00001 -0.00227 -0.00214 -0.00440 -1.79284 D11 2.63723 -0.00005 -0.00206 -0.00218 -0.00424 2.63299 D12 0.40383 0.00001 -0.00231 -0.00214 -0.00445 0.39937 D13 -0.90199 -0.00008 -0.00820 -0.00411 -0.01232 -0.91431 D14 0.95965 -0.00001 -0.00845 -0.00431 -0.01276 0.94689 D15 -3.08131 -0.00007 -0.00875 -0.00415 -0.01289 -3.09420 D16 -1.09217 0.00006 0.01025 0.00812 0.01837 -1.07380 D17 -3.02501 0.00001 0.00954 0.00788 0.01743 -3.00758 D18 1.07135 0.00002 0.01050 0.00790 0.01839 1.08975 D19 1.29092 0.00002 -0.00081 0.00296 0.00215 1.29306 D20 -0.83715 -0.00001 -0.00147 0.00291 0.00144 -0.83571 D21 -2.89786 -0.00003 -0.00110 0.00258 0.00148 -2.89638 D22 -1.10324 -0.00008 -0.01329 0.00232 -0.01096 -1.11421 D23 -3.04175 -0.00006 -0.01318 0.00225 -0.01094 -3.05269 D24 1.09447 -0.00008 -0.01352 0.00218 -0.01133 1.08314 D25 -2.32953 0.00009 0.00211 -0.00055 0.00156 -2.32797 D26 -0.15528 0.00000 0.00210 -0.00084 0.00126 -0.15402 D27 1.94128 0.00005 0.00220 -0.00064 0.00156 1.94283 D28 1.91816 0.00003 -0.00171 0.00071 -0.00100 1.91716 D29 -0.22901 -0.00001 -0.00226 0.00089 -0.00136 -0.23037 D30 -2.28434 0.00004 -0.00124 0.00061 -0.00063 -2.28496 D31 -0.19838 0.00001 0.00020 -0.00075 -0.00056 -0.19894 D32 2.96348 0.00001 -0.00003 -0.00046 -0.00049 2.96299 D33 -2.95238 -0.00000 -0.00003 0.00072 0.00069 -2.95169 D34 0.20948 -0.00000 -0.00026 0.00102 0.00076 0.21024 D35 1.22381 -0.00002 0.00205 -0.00194 0.00011 1.22392 D36 -0.87120 -0.00002 0.00174 -0.00180 -0.00005 -0.87125 D37 -3.01318 -0.00001 0.00196 -0.00162 0.00034 -3.01284 D38 -1.79009 -0.00003 -0.00060 -0.00135 -0.00195 -1.79204 D39 2.39808 -0.00004 -0.00091 -0.00120 -0.00211 2.39598 D40 0.25610 -0.00002 -0.00069 -0.00102 -0.00171 0.25439 D41 0.09361 -0.00002 -0.00250 0.00087 -0.00163 0.09198 D42 -3.05363 -0.00002 -0.00193 0.00037 -0.00156 -3.05519 D43 3.12698 0.00000 -0.00026 0.00039 0.00012 3.12711 D44 -0.02025 -0.00000 0.00030 -0.00011 0.00019 -0.02006 D45 3.06097 0.00000 0.00172 -0.00034 0.00138 3.06235 D46 -0.08795 0.00000 0.00203 -0.00044 0.00159 -0.08636 D47 0.02220 0.00001 -0.00043 0.00017 -0.00026 0.02194 D48 -3.12672 0.00001 -0.00012 0.00007 -0.00005 -3.12677 D49 -3.13506 0.00001 0.00029 -0.00010 0.00020 -3.13486 D50 -0.00067 0.00001 -0.00013 0.00007 -0.00007 -0.00074 D51 -0.01338 -0.00001 0.00035 -0.00015 0.00020 -0.01318 D52 3.13594 -0.00001 0.00002 -0.00004 -0.00001 3.13592 D53 -3.11271 -0.00000 -0.00029 0.00031 0.00002 -3.11268 D54 0.00928 -0.00000 -0.00007 0.00003 -0.00004 0.00923 D55 -0.00285 0.00000 0.00006 -0.00015 -0.00008 -0.00293 D56 3.14131 -0.00001 0.00020 -0.00034 -0.00014 3.14117 D57 3.13857 0.00000 0.00059 -0.00039 0.00020 3.13877 D58 0.00372 0.00001 -0.00008 0.00021 0.00012 0.00385 D59 -0.00367 -0.00000 0.00001 0.00003 0.00005 -0.00362 D60 3.13535 0.00001 -0.00013 0.00023 0.00011 3.13545 D61 1.08276 0.00000 0.00177 -0.00043 0.00134 1.08410 D62 -3.12597 -0.00000 0.00147 -0.00069 0.00078 -3.12519 D63 -0.98537 0.00002 0.00213 -0.00029 0.00184 -0.98353 D64 -3.08012 -0.00002 0.00171 -0.00032 0.00139 -3.07873 D65 -1.00567 -0.00002 0.00141 -0.00059 0.00082 -1.00484 D66 1.13494 0.00000 0.00207 -0.00019 0.00188 1.13682 D67 -0.94513 0.00002 0.00180 0.00014 0.00194 -0.94319 D68 1.12933 0.00001 0.00150 -0.00013 0.00137 1.13070 D69 -3.01325 0.00003 0.00216 0.00027 0.00243 -3.01082 D70 0.47522 0.00002 -0.00104 0.00043 -0.00061 0.47461 D71 2.56919 0.00002 -0.00111 0.00057 -0.00055 2.56864 D72 -1.57923 0.00003 -0.00089 0.00054 -0.00035 -1.57957 D73 2.60273 -0.00002 -0.00074 0.00026 -0.00048 2.60225 D74 -1.58648 -0.00001 -0.00081 0.00040 -0.00041 -1.58690 D75 0.54828 -0.00001 -0.00059 0.00037 -0.00021 0.54807 D76 -1.59266 -0.00003 -0.00106 0.00003 -0.00103 -1.59369 D77 0.50131 -0.00002 -0.00113 0.00016 -0.00097 0.50035 D78 2.63608 -0.00001 -0.00091 0.00014 -0.00077 2.63532 D79 -1.47620 -0.00003 0.00155 -0.00062 0.00093 -1.47526 D80 0.51574 0.00000 0.00153 -0.00060 0.00093 0.51666 D81 2.62224 -0.00003 0.00168 -0.00055 0.00113 2.62337 D82 2.67988 0.00006 0.00198 -0.00012 0.00186 2.68175 D83 -1.61137 0.00009 0.00196 -0.00010 0.00186 -1.60951 D84 0.49514 0.00006 0.00210 -0.00005 0.00206 0.49719 D85 0.55097 -0.00002 0.00052 -0.00045 0.00007 0.55104 D86 2.54291 0.00000 0.00050 -0.00043 0.00007 2.54297 D87 -1.63377 -0.00002 0.00065 -0.00038 0.00027 -1.63351 D88 1.46196 -0.00000 -0.00084 0.00017 -0.00066 1.46130 D89 -0.64141 -0.00001 -0.00073 0.00003 -0.00070 -0.64211 D90 -2.77273 -0.00001 -0.00088 0.00001 -0.00087 -2.77360 D91 -0.58776 0.00001 -0.00035 0.00010 -0.00025 -0.58801 D92 -2.69113 -0.00001 -0.00025 -0.00004 -0.00029 -2.69142 D93 1.46073 -0.00001 -0.00040 -0.00006 -0.00046 1.46027 D94 -2.69144 0.00002 -0.00043 0.00019 -0.00024 -2.69167 D95 1.48838 0.00001 -0.00032 0.00005 -0.00028 1.48810 D96 -0.64294 0.00001 -0.00047 0.00002 -0.00045 -0.64339 D97 -0.03674 0.00001 -0.00021 0.00005 -0.00016 -0.03690 D98 3.11233 0.00000 0.00023 -0.00012 0.00011 3.11245 D99 3.12515 0.00001 -0.00044 0.00035 -0.00009 3.12506 D100 -0.00896 0.00000 0.00001 0.00018 0.00018 -0.00878 D101 0.01366 -0.00000 -0.00011 0.00003 -0.00008 0.01358 D102 -3.13389 -0.00000 -0.00047 0.00017 -0.00030 -3.13419 D103 -3.13335 -0.00001 0.00043 -0.00045 -0.00002 -3.13337 D104 0.00228 -0.00001 0.00008 -0.00031 -0.00024 0.00204 Item Value Threshold Converged? Maximum Force 0.000796 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.035689 0.010000 NO RMS Displacement 0.005177 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929976 0.000000 3 O 1.673794 1.619543 0.000000 4 O 1.592508 4.017337 2.514401 0.000000 5 O 1.589788 3.158986 2.555529 2.475560 0.000000 6 O 3.807920 1.593160 2.588488 5.036800 4.352802 7 O 4.077535 1.606142 2.506312 4.718972 4.309976 8 O 5.417056 7.110491 5.681829 4.883912 6.942429 9 O 3.912482 5.278677 3.787219 2.934109 5.218371 10 O 1.476308 3.677861 2.613251 2.610323 2.656022 11 O 3.206327 1.482408 2.578880 4.437382 2.706847 12 N 8.891987 9.869903 8.791136 7.441125 9.209970 13 N 5.937598 7.193280 5.802224 4.618968 6.970908 14 N 7.579195 8.339889 7.191776 6.265976 8.359640 15 N 7.428225 8.984368 7.724871 5.882359 7.699134 16 N 5.680797 7.590763 6.119220 4.097688 6.329129 17 C 2.641987 5.191913 3.595108 1.450255 3.744413 18 C 5.272896 6.672054 5.206316 4.144803 6.539718 19 C 3.291383 5.276479 3.690116 2.469155 4.714148 20 C 4.685549 6.756231 5.194699 3.847938 6.088736 21 C 5.590629 7.500898 5.932970 4.435366 6.873003 22 C 7.732690 8.955020 7.755447 6.232760 8.139223 23 C 6.059276 7.543601 6.143404 4.562907 6.839895 24 C 7.097742 8.234474 6.984755 5.644162 7.745347 25 C 6.910896 7.711274 6.494749 5.687049 7.893137 26 C 6.458416 8.329244 6.951428 4.877015 6.826792 27 H 2.158730 2.617339 2.568996 3.287773 0.992206 28 H 4.125486 2.172539 2.704395 4.502463 4.193211 29 H 4.097710 2.173977 2.754036 5.139573 4.911918 30 H 5.130757 6.798327 5.448952 4.873779 6.677880 31 H 9.348727 10.360276 9.324796 7.902451 9.515204 32 H 9.215050 9.936291 8.935928 7.829743 9.593562 33 H 2.808879 5.617255 4.095621 2.083177 3.829539 34 H 3.494950 5.953143 4.378396 2.020599 4.329533 35 H 5.919478 6.978518 5.627256 4.977809 7.269475 36 H 2.938018 4.665065 3.180181 2.688821 4.501603 37 H 4.867479 7.257262 5.687242 4.063129 6.162236 38 H 6.605000 8.432841 6.894634 5.510977 7.930761 39 H 5.705578 7.837721 6.238185 4.368562 6.810817 40 H 7.270791 7.805100 6.678823 6.208608 8.361350 41 H 6.520541 8.622692 7.243415 4.977669 6.739750 6 7 8 9 10 6 O 0.000000 7 O 2.480308 0.000000 8 O 7.100809 7.601902 0.000000 9 O 5.827550 5.385270 3.060025 0.000000 10 O 3.996310 5.015880 4.964901 4.368017 0.000000 11 O 2.573968 2.655351 8.143164 6.331640 3.974366 12 N 11.046804 9.268452 8.926522 6.567606 9.987877 13 N 7.911745 6.944436 4.399915 2.358985 6.582894 14 N 9.190812 7.702180 6.584832 4.365032 8.466722 15 N 10.208268 8.753448 7.747262 5.561918 8.432844 16 N 8.611042 7.626863 5.387184 3.468143 6.440349 17 C 5.956053 5.875833 3.764498 2.442067 2.990925 18 C 7.173649 6.651689 2.973931 1.424691 5.641604 19 C 5.730009 5.794448 2.456533 1.433957 3.369405 20 C 7.054786 7.275217 1.424261 2.377590 4.465956 21 C 7.955917 7.747597 2.372745 2.377305 5.685445 22 C 10.103764 8.517083 7.692334 5.381339 8.760526 23 C 8.481168 7.338380 5.310065 3.146431 6.857552 24 C 9.233633 7.782864 6.534943 4.245239 8.028481 25 C 8.397850 7.180993 5.393642 3.354271 7.642884 26 C 9.494554 8.311697 6.702867 4.717273 7.342555 27 H 3.820047 3.844686 7.564147 5.810986 3.091757 28 H 3.363194 0.972627 7.767521 5.263422 5.278339 29 H 0.972216 2.637490 6.578862 5.415836 4.219163 30 H 6.645903 7.449287 0.970464 3.506406 4.448523 31 H 11.619362 9.781777 9.726755 7.334802 10.493458 32 H 11.052673 9.192963 9.116589 6.713261 10.321446 33 H 6.265773 6.529671 3.913809 3.381426 2.708328 34 H 6.856569 6.469143 4.225364 2.671297 4.024485 35 H 7.287608 6.842432 2.969158 2.058133 6.189390 36 H 4.882269 5.325978 2.543817 2.052648 2.731601 37 H 7.585430 7.945763 2.086495 3.303033 4.485388 38 H 8.773298 8.638178 2.484353 3.283312 6.586938 39 H 8.467440 8.111297 3.303244 2.886120 5.921977 40 H 8.312801 7.195849 5.346971 3.606136 7.906031 41 H 9.826926 8.765455 7.094696 5.320087 7.351555 11 12 13 14 15 11 O 0.000000 12 N 10.489092 0.000000 13 N 8.195097 4.629378 0.000000 14 N 9.313743 3.065241 2.264761 0.000000 15 N 9.451687 2.325531 4.045341 3.715648 0.000000 16 N 8.205484 4.173425 2.463587 3.592716 2.415735 17 C 5.744302 7.376216 4.058811 6.028775 5.684374 18 C 7.742558 6.056751 1.453994 3.645968 5.211721 19 C 6.163589 7.563946 3.477775 5.628036 6.195729 20 C 7.647314 7.937459 3.666560 5.930760 6.538122 21 C 8.442205 6.728368 2.513640 4.705604 5.506394 22 C 9.586490 1.355634 3.528270 2.555477 1.345531 23 C 8.346863 3.652001 1.386679 2.301251 2.682126 24 C 9.042003 2.421755 2.208445 1.384774 2.374432 25 C 8.797297 4.277226 1.385401 1.308112 4.431038 26 C 8.786346 3.541371 3.567670 4.026764 1.340324 27 H 1.816899 9.809857 7.617520 8.905833 8.443623 28 H 2.938375 8.501194 6.582624 7.163014 8.035069 29 H 3.419511 10.830440 7.475721 8.759225 10.097005 30 H 7.785664 9.688078 5.182889 7.377561 8.431056 31 H 10.861077 1.009383 5.509729 4.059401 2.503079 32 H 10.645054 1.008987 4.726302 2.783261 3.230365 33 H 6.011314 8.294878 5.014929 7.046341 6.455704 34 H 6.456325 6.504590 3.605463 5.452311 4.682635 35 H 8.180936 6.598525 2.043453 3.849284 6.059291 36 H 5.619676 8.480294 4.343142 6.416952 7.192663 37 H 7.986696 8.433486 4.474058 6.715429 6.802515 38 H 9.433212 7.169618 3.054751 5.038381 6.118590 39 H 8.639418 6.189967 2.606642 4.639263 4.719488 40 H 9.011189 5.189753 2.147371 2.125087 5.510147 41 H 8.924526 4.380792 4.489543 5.113905 2.056465 16 17 18 19 20 16 N 0.000000 17 C 3.517596 0.000000 18 C 3.150234 3.359844 0.000000 19 C 3.889596 1.526829 2.353055 0.000000 20 C 4.132576 2.561600 2.388969 1.544719 0.000000 21 C 3.220740 3.229577 1.537294 2.389046 1.524996 22 C 2.818774 6.067525 4.895072 6.286351 6.641796 23 C 1.342496 4.087529 2.564406 4.019024 4.288318 24 C 2.442981 5.376318 3.637471 5.297697 5.620137 25 C 3.524839 5.320720 2.520943 4.655564 4.889168 26 C 1.337948 4.509860 4.451900 5.122297 5.414078 27 H 7.154508 4.598888 7.184038 5.402647 6.827032 28 H 7.113249 5.724864 6.478836 5.784653 7.289885 29 H 8.431648 5.898330 6.685034 5.428995 6.674282 30 H 6.042145 3.858429 3.740595 2.648638 1.957715 31 H 4.713125 7.908237 6.906046 8.251253 8.663681 32 H 4.769538 7.810668 6.175531 7.841799 8.243756 33 H 4.293741 1.094493 4.205096 2.160725 2.789505 34 H 2.532854 1.091787 3.238555 2.169521 2.858182 35 H 4.160856 4.262735 1.096161 3.018878 2.909512 36 H 4.942705 2.149706 3.139044 1.096500 2.179813 37 H 4.406362 2.652648 3.350032 2.208757 1.099287 38 H 3.996846 4.278397 2.198897 3.339294 2.178410 39 H 2.435154 3.139763 2.170160 2.824995 2.165321 40 H 4.513163 5.848262 2.784639 4.943225 5.125286 41 H 2.059359 4.600952 5.179072 5.465403 5.727767 21 22 23 24 25 21 C 0.000000 22 C 5.477060 0.000000 23 C 3.153215 2.385739 0.000000 24 C 4.414040 1.410574 1.398464 0.000000 25 C 3.728386 3.512118 2.206360 2.116880 0.000000 26 C 4.517800 2.304581 2.217967 2.662262 4.354725 27 H 7.635880 8.803374 7.559539 8.387426 8.437694 28 H 7.614182 7.805670 6.831890 7.176862 6.783209 29 H 7.528170 9.892993 8.181937 8.920424 7.890155 30 H 3.222235 8.434840 6.052043 7.303508 6.185325 31 H 7.502792 2.034770 4.418319 3.312627 5.252066 32 H 7.013893 2.046227 3.999168 2.625648 4.082886 33 H 3.750737 6.967223 5.016836 6.343917 6.320489 34 H 3.031067 5.174596 3.323975 4.618684 4.911092 35 H 2.188194 5.560596 3.377795 4.202346 2.564330 36 H 3.294218 7.238460 5.002520 6.213016 5.380322 37 H 2.194373 7.101256 4.850220 6.231420 5.773277 38 H 1.092227 5.996780 3.798549 4.904731 4.034767 39 H 1.092026 4.893013 2.727748 4.045756 3.916583 40 H 4.075523 4.546349 3.234486 3.174215 1.083020 41 H 5.014391 3.266157 3.206822 3.749851 5.390803 26 27 28 29 30 26 C 0.000000 27 H 7.649849 0.000000 28 H 7.682979 3.823431 0.000000 29 H 9.398725 4.519248 3.534040 0.000000 30 H 7.338220 7.245686 7.713663 6.156766 0.000000 31 H 3.834766 10.114432 8.963987 11.470794 10.462989 32 H 4.343927 10.128081 8.440455 10.779272 9.889664 33 H 5.202865 4.716811 6.461886 6.281606 3.824609 34 H 3.459772 5.231516 6.172572 6.795879 4.521652 35 H 5.424811 7.827021 6.762242 6.673124 3.753563 36 H 6.148905 5.053848 5.492123 4.551523 2.366864 37 H 5.572904 6.971127 7.953282 7.304780 2.346805 38 H 5.222933 8.680552 8.541984 8.272074 3.430789 39 H 3.642939 7.650988 7.871351 8.137955 4.062520 40 H 5.418333 8.832735 6.905695 7.701972 6.118896 41 H 1.087934 7.614429 8.143332 9.816218 7.654925 31 32 33 34 35 31 H 0.000000 32 H 1.739597 0.000000 33 H 8.781219 8.786917 0.000000 34 H 6.994601 7.022900 1.795747 0.000000 35 H 7.514413 6.568735 5.058264 4.281910 0.000000 36 H 9.175499 8.697876 2.515417 3.061344 3.534070 37 H 9.082752 8.845960 2.472200 2.896781 3.959307 38 H 7.983477 7.402701 4.696170 4.087922 2.404356 39 H 6.876584 6.614199 3.627589 2.601440 3.043892 40 H 6.181491 4.853159 6.827322 5.603918 2.378683 41 H 4.483065 5.261230 5.104943 3.524229 6.211290 36 37 38 39 40 36 H 0.000000 37 H 2.772786 0.000000 38 H 4.106030 2.720787 0.000000 39 H 3.867966 2.416364 1.783505 0.000000 40 H 5.506804 6.107769 4.225230 4.509593 0.000000 41 H 6.474035 5.685302 5.742778 4.038955 6.438536 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.691790 0.161097 1.206022 2 15 0 4.167551 -1.370366 -0.809296 3 8 0 2.891738 -0.502342 -0.317610 4 8 0 1.109360 0.071131 1.360624 5 8 0 3.188599 -1.000308 2.171292 6 8 0 5.072841 -0.416801 -1.708919 7 8 0 3.510079 -2.331778 -1.915238 8 8 0 -0.277811 4.178654 -0.888067 9 8 0 -0.483386 1.125618 -0.866530 10 8 0 3.287759 1.508201 1.304109 11 8 0 4.899525 -1.989268 0.321505 12 7 0 -5.537365 -2.980259 -0.010657 13 7 0 -2.757324 0.551325 -1.119906 14 7 0 -4.090689 -1.086242 -1.938229 15 7 0 -4.451522 -1.818980 1.686538 16 7 0 -2.987580 0.059829 1.283150 17 6 0 0.308745 1.277860 1.438474 18 6 0 -1.781799 1.628408 -1.168304 19 6 0 0.181375 1.969537 0.083273 20 6 0 -0.648471 3.270960 0.144997 21 6 0 -2.053109 2.773228 -0.178834 22 6 0 -4.686819 -1.997137 0.373775 23 6 0 -3.234123 -0.146164 -0.020338 24 6 0 -4.059775 -1.140293 -0.554855 25 6 0 -3.302479 -0.082347 -2.224715 26 6 0 -3.634847 -0.821705 2.053895 27 1 0 3.983835 -1.463094 1.799941 28 1 0 2.824348 -2.912349 -1.542795 29 1 0 4.584421 0.022262 -2.425769 30 1 0 0.644345 4.443387 -0.741959 31 1 0 -5.827166 -3.653699 0.683136 32 1 0 -5.591869 -3.228313 -0.987158 33 1 0 0.760098 1.960724 2.165036 34 1 0 -0.665725 0.934880 1.791702 35 1 0 -1.788889 1.987534 -2.203943 36 1 0 1.185006 2.181022 -0.304427 37 1 0 -0.590893 3.754239 1.130674 38 1 0 -2.669064 3.562759 -0.614955 39 1 0 -2.539498 2.385951 0.718920 40 1 0 -3.072190 0.264292 -3.224585 41 1 0 -3.477341 -0.719221 3.125478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630150 0.0969005 0.0871885 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2925.0965227367 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74595848 A.U. after 10 cycles Convg = 0.3713D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000794894 RMS 0.000075793 Step number 54 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.61D+00 RLast= 4.59D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00060 0.00235 0.00255 0.00324 0.00393 Eigenvalues --- 0.00421 0.00491 0.00548 0.00932 0.01191 Eigenvalues --- 0.01444 0.02097 0.02196 0.02226 0.02339 Eigenvalues --- 0.02355 0.02401 0.02872 0.02920 0.03065 Eigenvalues --- 0.03323 0.03732 0.04221 0.04368 0.04890 Eigenvalues --- 0.04995 0.05135 0.05349 0.05414 0.05442 Eigenvalues --- 0.05649 0.05959 0.05997 0.06313 0.06682 Eigenvalues --- 0.06991 0.07549 0.08054 0.09342 0.11723 Eigenvalues --- 0.11814 0.13792 0.14419 0.14782 0.15077 Eigenvalues --- 0.15565 0.15892 0.15948 0.15996 0.16001 Eigenvalues --- 0.16020 0.16044 0.16212 0.16318 0.16679 Eigenvalues --- 0.16944 0.17470 0.18591 0.19778 0.20081 Eigenvalues --- 0.21203 0.21871 0.23150 0.23574 0.23802 Eigenvalues --- 0.24108 0.24690 0.24874 0.24978 0.25037 Eigenvalues --- 0.25169 0.25638 0.25985 0.27541 0.28045 Eigenvalues --- 0.29382 0.31778 0.33884 0.34196 0.34249 Eigenvalues --- 0.34271 0.34440 0.34542 0.34574 0.36912 Eigenvalues --- 0.38871 0.39750 0.41450 0.42365 0.43322 Eigenvalues --- 0.44037 0.44454 0.46865 0.50028 0.50780 Eigenvalues --- 0.51072 0.51162 0.52148 0.53255 0.53588 Eigenvalues --- 0.55045 0.56410 0.58096 0.59199 0.61101 Eigenvalues --- 0.61954 0.64150 0.75340 0.76982 0.77287 Eigenvalues --- 0.79592 0.88060 0.92064 0.98199 0.99627 Eigenvalues --- 1.00921 1.174071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.98599 -0.36211 -1.30459 -0.26420 0.52418 DIIS coeff's: 1.70986 -0.81343 -0.80309 0.32740 Cosine: 0.974 > 0.500 Length: 1.232 GDIIS step was calculated using 9 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.00585008 RMS(Int)= 0.00004147 Iteration 2 RMS(Cart)= 0.00004257 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16301 0.00079 0.00164 0.00054 0.00218 3.16519 R2 3.00940 -0.00001 -0.00014 0.00011 -0.00003 3.00938 R3 3.00426 -0.00043 -0.00065 -0.00022 -0.00088 3.00339 R4 2.78982 0.00001 -0.00022 0.00005 -0.00016 2.78965 R5 3.06049 -0.00044 -0.00120 -0.00022 -0.00142 3.05907 R6 3.01064 0.00020 0.00040 0.00012 0.00052 3.01116 R7 3.03517 -0.00003 0.00063 0.00006 0.00069 3.03586 R8 2.80135 0.00009 0.00014 0.00003 0.00017 2.80151 R9 2.74058 0.00031 0.00111 0.00024 0.00135 2.74193 R10 1.87500 0.00009 -0.00004 0.00018 0.00015 1.87514 R11 1.83722 0.00001 0.00002 -0.00001 0.00001 1.83723 R12 1.83800 0.00000 0.00003 -0.00003 -0.00000 1.83799 R13 2.69146 0.00001 -0.00013 0.00005 -0.00008 2.69138 R14 1.83391 0.00000 -0.00001 0.00001 -0.00000 1.83391 R15 2.69228 -0.00014 -0.00104 -0.00000 -0.00104 2.69123 R16 2.70979 0.00004 0.00131 -0.00035 0.00096 2.71074 R17 2.56178 -0.00006 -0.00023 0.00004 -0.00019 2.56159 R18 1.90746 -0.00001 -0.00004 -0.00000 -0.00004 1.90741 R19 1.90671 -0.00001 -0.00006 0.00000 -0.00006 1.90665 R20 2.74765 0.00008 0.00071 -0.00002 0.00069 2.74834 R21 2.62044 -0.00001 -0.00015 0.00000 -0.00014 2.62030 R22 2.61803 -0.00003 0.00001 -0.00010 -0.00009 2.61794 R23 2.61684 0.00000 -0.00003 0.00000 -0.00003 2.61682 R24 2.47197 0.00002 0.00003 0.00003 0.00007 2.47204 R25 2.54268 0.00002 0.00003 0.00002 0.00005 2.54274 R26 2.53284 -0.00000 -0.00005 0.00003 -0.00002 2.53282 R27 2.53695 0.00002 0.00012 -0.00001 0.00010 2.53706 R28 2.52836 0.00001 -0.00000 0.00001 0.00001 2.52837 R29 2.88529 -0.00003 -0.00067 0.00017 -0.00050 2.88479 R30 2.06829 -0.00002 -0.00012 -0.00003 -0.00015 2.06814 R31 2.06318 -0.00000 -0.00007 0.00002 -0.00005 2.06312 R32 2.90506 0.00002 0.00035 -0.00013 0.00021 2.90528 R33 2.07144 0.00001 0.00010 -0.00001 0.00009 2.07154 R34 2.91910 0.00000 0.00011 0.00004 0.00015 2.91925 R35 2.07208 -0.00001 -0.00009 -0.00007 -0.00016 2.07193 R36 2.88183 -0.00002 -0.00000 -0.00003 -0.00003 2.88179 R37 2.07735 -0.00000 -0.00005 0.00002 -0.00004 2.07731 R38 2.06401 -0.00001 -0.00007 0.00002 -0.00005 2.06397 R39 2.06363 -0.00000 -0.00002 0.00003 0.00001 2.06364 R40 2.66560 0.00001 0.00007 -0.00002 0.00004 2.66564 R41 2.64271 -0.00001 -0.00003 0.00002 -0.00001 2.64271 R42 2.04661 0.00000 0.00002 -0.00002 0.00000 2.04661 R43 2.05590 0.00000 0.00004 -0.00002 0.00002 2.05592 A1 1.75654 -0.00000 -0.00030 0.00008 -0.00021 1.75633 A2 1.79856 -0.00001 0.00014 -0.00034 -0.00020 1.79837 A3 1.95404 -0.00003 -0.00058 0.00003 -0.00054 1.95350 A4 1.78269 0.00003 0.00014 0.00007 0.00022 1.78290 A5 2.03335 -0.00003 -0.00009 0.00018 0.00009 2.03343 A6 2.09452 0.00004 0.00060 -0.00006 0.00054 2.09506 A7 1.87368 0.00002 0.00141 0.00023 0.00164 1.87532 A8 1.77971 0.00002 -0.00061 0.00008 -0.00053 1.77918 A9 1.96184 0.00002 0.00021 -0.00007 0.00014 1.96198 A10 1.77426 -0.00001 -0.00040 -0.00022 -0.00062 1.77363 A11 1.98237 -0.00003 -0.00093 -0.00034 -0.00127 1.98110 A12 2.06857 -0.00002 0.00045 0.00035 0.00081 2.06938 A13 2.19309 -0.00004 -0.00011 0.00029 0.00018 2.19328 A14 2.10222 -0.00009 -0.00113 0.00005 -0.00108 2.10114 A15 1.94331 0.00004 0.00051 -0.00019 0.00032 1.94364 A16 1.98362 -0.00003 -0.00045 -0.00016 -0.00060 1.98301 A17 1.96301 -0.00001 -0.00053 0.00008 -0.00045 1.96256 A18 1.88803 0.00001 0.00010 -0.00006 0.00004 1.88808 A19 1.93382 -0.00001 -0.00001 0.00007 0.00006 1.93388 A20 2.05903 0.00000 0.00002 0.00003 0.00006 2.05909 A21 2.07903 0.00000 0.00021 -0.00003 0.00018 2.07921 A22 2.07794 0.00000 0.00025 -0.00007 0.00019 2.07813 A23 2.25195 -0.00006 -0.00024 -0.00005 -0.00029 2.25166 A24 2.18498 0.00005 0.00036 0.00006 0.00042 2.18540 A25 1.84106 0.00001 0.00000 0.00005 0.00006 1.84112 A26 1.80831 0.00000 0.00003 -0.00001 0.00002 1.80833 A27 2.06289 0.00000 0.00001 0.00001 0.00002 2.06292 A28 1.94914 0.00000 -0.00001 0.00001 -0.00000 1.94914 A29 1.95557 -0.00001 -0.00077 0.00020 -0.00057 1.95500 A30 1.90405 -0.00000 -0.00006 -0.00039 -0.00045 1.90360 A31 1.82214 -0.00000 -0.00014 -0.00002 -0.00016 1.82198 A32 1.91875 -0.00001 0.00027 0.00020 0.00048 1.91923 A33 1.93373 0.00001 0.00012 -0.00001 0.00011 1.93384 A34 1.92762 0.00001 0.00056 -0.00000 0.00056 1.92818 A35 1.92089 -0.00001 0.00021 -0.00004 0.00016 1.92105 A36 1.86222 0.00003 0.00047 -0.00014 0.00033 1.86256 A37 1.89826 0.00000 0.00035 0.00007 0.00042 1.89868 A38 1.99525 -0.00003 -0.00075 0.00011 -0.00064 1.99460 A39 1.84398 0.00000 -0.00045 0.00003 -0.00042 1.84356 A40 1.94227 0.00001 0.00022 -0.00002 0.00020 1.94246 A41 1.93903 -0.00003 -0.00061 0.00001 -0.00060 1.93843 A42 1.84757 0.00001 -0.00033 0.00013 -0.00019 1.84738 A43 1.87930 0.00001 -0.00060 0.00024 -0.00036 1.87894 A44 1.97253 0.00002 0.00085 -0.00005 0.00080 1.97333 A45 1.90165 0.00001 0.00105 -0.00025 0.00079 1.90245 A46 1.92128 -0.00002 -0.00048 -0.00005 -0.00053 1.92074 A47 1.94780 0.00000 -0.00021 -0.00009 -0.00029 1.94751 A48 1.86888 0.00002 0.00017 0.00006 0.00023 1.86911 A49 1.93538 -0.00001 0.00024 -0.00004 0.00020 1.93558 A50 1.78376 -0.00003 0.00016 -0.00002 0.00014 1.78389 A51 1.95851 0.00001 -0.00034 0.00005 -0.00029 1.95822 A52 1.96290 0.00000 -0.00001 0.00004 0.00003 1.96293 A53 1.78972 -0.00000 0.00012 -0.00006 0.00006 1.78978 A54 1.96150 0.00001 0.00013 0.00005 0.00018 1.96168 A55 1.92159 -0.00000 -0.00009 -0.00008 -0.00017 1.92142 A56 1.94797 -0.00001 -0.00009 0.00010 0.00001 1.94798 A57 1.92989 0.00000 -0.00024 0.00003 -0.00021 1.92968 A58 1.91074 -0.00000 0.00015 -0.00003 0.00012 1.91086 A59 2.07421 -0.00000 -0.00006 0.00002 -0.00003 2.07418 A60 2.13263 0.00001 0.00007 -0.00002 0.00005 2.13268 A61 2.07617 -0.00000 -0.00001 -0.00000 -0.00002 2.07616 A62 2.25182 -0.00000 -0.00006 0.00004 -0.00003 2.25179 A63 1.83122 0.00000 0.00008 -0.00004 0.00004 1.83125 A64 2.20014 -0.00000 -0.00002 0.00001 -0.00001 2.20012 A65 2.30697 0.00000 0.00005 -0.00001 0.00005 2.30701 A66 1.94686 -0.00001 -0.00006 0.00001 -0.00005 1.94681 A67 2.02934 0.00000 0.00001 0.00000 0.00001 2.02934 A68 1.99706 -0.00001 -0.00005 -0.00001 -0.00006 1.99701 A69 2.10154 0.00001 -0.00002 0.00008 0.00005 2.10159 A70 2.18456 -0.00000 0.00007 -0.00007 0.00001 2.18457 A71 2.24864 -0.00000 0.00003 -0.00003 0.00000 2.24864 A72 2.01337 0.00000 0.00001 -0.00002 -0.00001 2.01336 A73 2.02117 0.00000 -0.00004 0.00005 0.00001 2.02118 D1 -2.57627 -0.00007 0.00375 0.00045 0.00420 -2.57207 D2 -0.73912 -0.00003 0.00385 0.00047 0.00431 -0.73480 D3 1.53530 -0.00001 0.00433 0.00017 0.00450 1.53980 D4 -1.99799 -0.00001 0.00083 -0.00072 0.00012 -1.99787 D5 2.43536 -0.00001 0.00073 -0.00040 0.00033 2.43569 D6 0.11832 -0.00006 -0.00013 -0.00052 -0.00066 0.11766 D7 0.68358 0.00002 0.00073 0.00045 0.00118 0.68475 D8 2.50063 0.00003 0.00049 0.00047 0.00096 2.50159 D9 -1.50243 0.00005 0.00097 0.00074 0.00171 -1.50072 D10 -1.79284 -0.00001 -0.00535 -0.00226 -0.00760 -1.80044 D11 2.63299 -0.00002 -0.00511 -0.00212 -0.00723 2.62576 D12 0.39937 -0.00002 -0.00537 -0.00257 -0.00794 0.39144 D13 -0.91431 -0.00005 -0.01637 -0.00390 -0.02027 -0.93459 D14 0.94689 -0.00002 -0.01676 -0.00383 -0.02059 0.92630 D15 -3.09420 -0.00007 -0.01705 -0.00376 -0.02081 -3.11501 D16 -1.07380 0.00000 0.01995 0.00283 0.02277 -1.05103 D17 -3.00758 -0.00002 0.01875 0.00263 0.02138 -2.98621 D18 1.08975 0.00003 0.02001 0.00302 0.02303 1.11278 D19 1.29306 -0.00001 0.00125 0.00051 0.00176 1.29482 D20 -0.83571 0.00001 0.00145 0.00039 0.00184 -0.83387 D21 -2.89638 -0.00000 0.00089 0.00059 0.00149 -2.89490 D22 -1.11421 -0.00003 -0.01035 -0.00011 -0.01045 -1.12466 D23 -3.05269 -0.00001 -0.01053 -0.00007 -0.01060 -3.06329 D24 1.08314 -0.00003 -0.01078 -0.00013 -0.01091 1.07223 D25 -2.32797 0.00002 0.00203 -0.00133 0.00070 -2.32727 D26 -0.15402 -0.00001 0.00154 -0.00132 0.00022 -0.15380 D27 1.94283 0.00002 0.00225 -0.00138 0.00088 1.94371 D28 1.91716 0.00002 -0.00062 0.00126 0.00065 1.91781 D29 -0.23037 0.00000 -0.00108 0.00123 0.00015 -0.23022 D30 -2.28496 0.00002 -0.00007 0.00111 0.00104 -2.28392 D31 -0.19894 0.00001 0.00090 -0.00009 0.00081 -0.19813 D32 2.96299 0.00001 0.00077 0.00002 0.00078 2.96377 D33 -2.95169 -0.00000 -0.00055 0.00009 -0.00045 -2.95215 D34 0.21024 -0.00000 -0.00068 0.00020 -0.00048 0.20976 D35 1.22392 -0.00001 -0.00130 -0.00045 -0.00175 1.22217 D36 -0.87125 -0.00002 -0.00155 -0.00031 -0.00186 -0.87311 D37 -3.01284 -0.00001 -0.00103 -0.00037 -0.00140 -3.01424 D38 -1.79204 -0.00002 -0.00279 -0.00121 -0.00401 -1.79605 D39 2.39598 -0.00002 -0.00304 -0.00108 -0.00412 2.39186 D40 0.25439 -0.00002 -0.00252 -0.00114 -0.00366 0.25073 D41 0.09198 -0.00000 -0.00070 -0.00047 -0.00117 0.09081 D42 -3.05519 -0.00001 -0.00102 -0.00059 -0.00161 -3.05680 D43 3.12711 0.00001 0.00059 0.00018 0.00077 3.12788 D44 -0.02006 -0.00000 0.00027 0.00006 0.00033 -0.01973 D45 3.06235 0.00001 0.00088 0.00070 0.00158 3.06394 D46 -0.08636 0.00000 0.00120 0.00056 0.00176 -0.08460 D47 0.02194 0.00001 -0.00029 0.00009 -0.00021 0.02173 D48 -3.12677 0.00000 0.00002 -0.00005 -0.00003 -3.12680 D49 -3.13486 0.00000 -0.00003 -0.00008 -0.00011 -3.13496 D50 -0.00074 0.00001 0.00001 0.00024 0.00025 -0.00049 D51 -0.01318 -0.00001 0.00018 -0.00020 -0.00002 -0.01320 D52 3.13592 -0.00001 -0.00016 -0.00005 -0.00021 3.13571 D53 -3.11268 0.00000 -0.00013 0.00004 -0.00008 -3.11277 D54 0.00923 0.00000 0.00000 -0.00006 -0.00006 0.00918 D55 -0.00293 0.00000 -0.00017 0.00013 -0.00004 -0.00297 D56 3.14117 -0.00000 -0.00010 -0.00029 -0.00038 3.14079 D57 3.13877 -0.00000 -0.00008 -0.00005 -0.00013 3.13865 D58 0.00385 0.00001 0.00030 0.00009 0.00040 0.00424 D59 -0.00362 -0.00000 0.00002 -0.00014 -0.00011 -0.00373 D60 3.13545 0.00000 -0.00005 0.00028 0.00023 3.13568 D61 1.08410 0.00001 0.00100 0.00112 0.00212 1.08622 D62 -3.12519 0.00001 0.00073 0.00126 0.00199 -3.12320 D63 -0.98353 0.00001 0.00145 0.00098 0.00243 -0.98110 D64 -3.07873 -0.00001 0.00060 0.00090 0.00150 -3.07723 D65 -1.00484 -0.00000 0.00033 0.00104 0.00137 -1.00347 D66 1.13682 -0.00001 0.00105 0.00076 0.00181 1.13863 D67 -0.94319 0.00001 0.00158 0.00103 0.00261 -0.94059 D68 1.13070 0.00001 0.00131 0.00117 0.00248 1.13318 D69 -3.01082 0.00001 0.00203 0.00088 0.00291 -3.00791 D70 0.47461 0.00001 -0.00129 0.00084 -0.00045 0.47416 D71 2.56864 0.00001 -0.00126 0.00095 -0.00031 2.56833 D72 -1.57957 0.00001 -0.00104 0.00088 -0.00016 -1.57973 D73 2.60225 0.00000 -0.00117 0.00076 -0.00041 2.60184 D74 -1.58690 0.00000 -0.00114 0.00086 -0.00028 -1.58717 D75 0.54807 0.00000 -0.00092 0.00080 -0.00012 0.54795 D76 -1.59369 -0.00001 -0.00212 0.00085 -0.00127 -1.59496 D77 0.50035 -0.00001 -0.00209 0.00096 -0.00113 0.49921 D78 2.63532 -0.00001 -0.00187 0.00089 -0.00098 2.63433 D79 -1.47526 -0.00001 -0.00002 -0.00067 -0.00068 -1.47595 D80 0.51666 -0.00000 0.00018 -0.00065 -0.00047 0.51620 D81 2.62337 -0.00001 0.00009 -0.00059 -0.00049 2.62288 D82 2.68175 0.00001 0.00046 -0.00074 -0.00028 2.68146 D83 -1.60951 0.00001 0.00065 -0.00072 -0.00007 -1.60958 D84 0.49719 0.00001 0.00057 -0.00066 -0.00009 0.49710 D85 0.55104 -0.00001 -0.00114 -0.00034 -0.00147 0.54957 D86 2.54297 0.00000 -0.00094 -0.00032 -0.00126 2.54171 D87 -1.63351 -0.00001 -0.00102 -0.00026 -0.00128 -1.63479 D88 1.46130 0.00001 0.00057 -0.00018 0.00038 1.46168 D89 -0.64211 -0.00000 0.00038 -0.00025 0.00013 -0.64198 D90 -2.77360 0.00000 0.00043 -0.00030 0.00013 -2.77348 D91 -0.58801 0.00001 0.00066 -0.00010 0.00056 -0.58746 D92 -2.69142 -0.00000 0.00047 -0.00017 0.00031 -2.69112 D93 1.46027 0.00000 0.00052 -0.00021 0.00030 1.46057 D94 -2.69167 0.00001 0.00097 -0.00016 0.00081 -2.69086 D95 1.48810 0.00000 0.00079 -0.00023 0.00056 1.48866 D96 -0.64339 0.00001 0.00083 -0.00028 0.00055 -0.64284 D97 -0.03690 0.00001 0.00045 0.00024 0.00069 -0.03621 D98 3.11245 0.00000 0.00041 -0.00008 0.00032 3.11277 D99 3.12506 0.00001 0.00032 0.00035 0.00066 3.12572 D100 -0.00878 0.00000 0.00027 0.00002 0.00030 -0.00848 D101 0.01358 -0.00001 -0.00018 -0.00019 -0.00037 0.01321 D102 -3.13419 0.00000 -0.00015 0.00007 -0.00008 -3.13427 D103 -3.13337 -0.00001 -0.00049 -0.00030 -0.00079 -3.13416 D104 0.00204 -0.00000 -0.00046 -0.00004 -0.00050 0.00154 Item Value Threshold Converged? Maximum Force 0.000795 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.039296 0.010000 NO RMS Displacement 0.005850 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930476 0.000000 3 O 1.674945 1.618792 0.000000 4 O 1.592493 4.016148 2.515070 0.000000 5 O 1.589325 3.157515 2.555887 2.475406 0.000000 6 O 3.814242 1.593437 2.589660 5.040733 4.356247 7 O 4.076120 1.606508 2.505468 4.714303 4.305132 8 O 5.414740 7.107106 5.677875 4.883311 6.940350 9 O 3.914766 5.281242 3.790337 2.934464 5.219481 10 O 1.476221 3.680024 2.613686 2.610307 2.655954 11 O 3.204959 1.482496 2.578435 4.435954 2.704515 12 N 8.898295 9.882810 8.803986 7.444401 9.216725 13 N 5.940833 7.198864 5.808481 4.620511 6.973542 14 N 7.586933 8.353135 7.204729 6.270293 8.366971 15 N 7.430480 8.991239 7.732887 5.883350 7.701982 16 N 5.679803 7.592355 6.122298 4.096520 6.328492 17 C 2.641771 5.191548 3.595690 1.450968 3.744544 18 C 5.274489 6.674447 5.209124 4.145532 6.540764 19 C 3.291216 5.276043 3.689706 2.469041 4.713747 20 C 4.684583 6.754981 5.193385 3.848603 6.088251 21 C 5.591371 7.502019 5.934494 4.437125 6.874132 22 C 7.737539 8.965218 7.766217 6.235315 8.144411 23 C 6.061663 7.549014 6.149891 4.563954 6.842165 24 C 7.103066 8.244518 6.995309 5.647044 7.750586 25 C 6.917654 7.722145 6.505516 5.690771 7.899118 26 C 6.457963 8.332238 6.955996 4.876290 6.826898 27 H 2.158588 2.616313 2.569685 3.288073 0.992283 28 H 4.113003 2.172573 2.692782 4.482751 4.183795 29 H 4.116755 2.173839 2.763386 5.154902 4.923916 30 H 5.132577 6.801243 5.450582 4.877000 6.679464 31 H 9.355090 10.373519 9.337980 7.905829 9.522296 32 H 9.223338 9.951828 8.950854 7.834243 9.602152 33 H 2.807225 5.615970 4.094790 2.083415 3.828798 34 H 3.494710 5.952670 4.379521 2.021065 4.329637 35 H 5.921220 6.980592 5.629342 4.978279 7.270301 36 H 2.937487 4.662944 3.177043 2.688038 4.500704 37 H 4.865549 7.255179 5.685218 4.063888 6.161351 38 H 6.605269 8.433287 6.895322 5.512548 7.931540 39 H 5.706986 7.840008 6.241247 4.371364 6.813026 40 H 7.278504 7.816976 6.690004 6.212793 8.368001 41 H 6.517878 8.623241 7.245805 4.975641 6.737835 6 7 8 9 10 6 O 0.000000 7 O 2.480178 0.000000 8 O 7.102032 7.599176 0.000000 9 O 5.834016 5.386129 3.060342 0.000000 10 O 4.006547 5.017478 4.961861 4.370568 0.000000 11 O 2.573205 2.656381 8.138332 6.333771 3.973027 12 N 11.059938 9.280049 8.926534 6.568233 9.991458 13 N 7.919578 6.948795 4.400657 2.358969 6.584896 14 N 9.204648 7.714985 6.585585 4.366965 8.472718 15 N 10.216666 8.758089 7.746767 5.561016 8.432109 16 N 8.615539 7.626349 5.386630 3.465803 6.436946 17 C 5.961350 5.872933 3.764510 2.441756 2.989926 18 C 7.179193 6.653121 2.974483 1.424139 5.642499 19 C 5.734892 5.792751 2.456321 1.434463 3.369166 20 C 7.058459 7.273554 1.424216 2.377877 4.463597 21 C 7.960806 7.747983 2.372895 2.377259 5.684350 22 C 10.114833 8.525598 7.692297 5.381474 8.762678 23 C 8.488698 7.342056 5.310152 3.145559 6.857919 24 C 9.244744 7.791569 6.535234 4.245783 8.031586 25 C 8.409957 7.191418 5.394667 3.356281 7.648475 26 C 9.500006 8.312337 6.702148 4.715388 7.339225 27 H 3.822331 3.841365 7.561380 5.813121 3.091351 28 H 3.361720 0.972625 7.745269 5.243332 5.268279 29 H 0.972220 2.627858 6.596260 5.432854 4.246815 30 H 6.654243 7.454069 0.970463 3.513113 4.448804 31 H 11.632736 9.793409 9.726684 7.335392 10.496873 32 H 11.068005 9.207650 9.117138 6.714821 10.327300 33 H 6.271200 6.526323 3.914198 3.381458 2.705556 34 H 6.861197 6.465416 4.226712 2.669714 4.023305 35 H 7.292592 6.843978 2.970869 2.057999 6.191262 36 H 4.886163 5.322959 2.542551 2.052760 2.732843 37 H 7.588774 7.943237 2.086581 3.303133 4.481187 38 H 8.777197 8.638398 2.484542 3.283149 6.585256 39 H 8.473423 8.112348 3.303236 2.886099 5.920755 40 H 8.325888 7.207881 5.348462 3.608938 7.913209 41 H 9.830430 8.763533 7.093628 5.317688 7.345756 11 12 13 14 15 11 O 0.000000 12 N 10.503829 0.000000 13 N 8.200838 4.629318 0.000000 14 N 9.327923 3.065289 2.264710 0.000000 15 N 9.459684 2.325446 4.045298 3.715684 0.000000 16 N 8.207253 4.173357 2.463554 3.592722 2.415730 17 C 5.743043 7.375428 4.058305 6.029562 5.681933 18 C 7.744674 6.057027 1.454359 3.646484 5.211764 19 C 6.162115 7.564136 3.478008 5.629666 6.194352 20 C 7.644827 7.936586 3.666590 5.930668 6.536900 21 C 8.442705 6.727368 2.513517 4.704318 5.506200 22 C 9.598043 1.355534 3.528250 2.555510 1.345558 23 C 8.352717 3.651945 1.386604 2.301197 2.682149 24 C 9.053006 2.421719 2.208414 1.384761 2.374463 25 C 8.808594 4.277292 1.385356 1.308147 4.431084 26 C 8.789854 3.541283 3.567636 4.026787 1.340313 27 H 1.814635 9.820483 7.622009 8.916418 8.449370 28 H 2.947375 8.500168 6.567108 7.158717 8.026022 29 H 3.419018 10.844934 7.490610 8.775283 10.110574 30 H 7.785807 9.691456 5.187600 7.383307 8.432159 31 H 10.876452 1.009360 5.509695 4.059544 2.502942 32 H 10.662595 1.008954 4.726393 2.783481 3.230363 33 H 6.008329 8.292482 5.013909 7.046151 6.451497 34 H 6.455470 6.501498 3.603634 5.450625 4.678740 35 H 8.182746 6.598535 2.043483 3.849261 6.059275 36 H 5.616503 8.480905 4.343074 6.418942 7.191382 37 H 7.983019 8.431471 4.473620 6.714430 6.800340 38 H 9.433009 7.168534 3.054805 5.036326 6.119097 39 H 8.641262 6.188057 2.605995 4.636986 4.718920 40 H 9.023327 5.189839 2.147363 2.125125 5.510196 41 H 8.925277 4.380700 4.489523 5.113940 2.056459 16 17 18 19 20 16 N 0.000000 17 C 3.513856 0.000000 18 C 3.150039 3.359524 0.000000 19 C 3.887001 1.526566 2.353068 0.000000 20 C 4.131372 2.562123 2.389102 1.544799 0.000000 21 C 3.221468 3.230257 1.537407 2.389226 1.524979 22 C 2.818807 6.066336 4.895318 6.286116 6.640949 23 C 1.342552 4.085846 2.564490 4.018181 4.287685 24 C 2.443019 5.375745 3.637799 5.298001 5.619619 25 C 3.524842 5.321674 2.521503 4.657359 4.889399 26 C 1.337954 4.506259 4.451781 5.119919 5.412709 27 H 7.155648 4.599223 7.186098 5.402416 6.826278 28 H 7.095603 5.704745 6.459478 5.763549 7.268709 29 H 8.444994 5.917696 6.700500 5.448587 6.693662 30 H 6.042554 3.860964 3.745358 2.653089 1.957705 31 H 4.713042 7.907418 6.906340 8.251375 8.662790 32 H 4.769606 7.810963 6.176106 7.843009 8.243422 33 H 4.288845 1.094414 4.204684 2.160782 2.789975 34 H 2.528241 1.091758 3.237839 2.169345 2.860053 35 H 4.160810 4.262852 1.096211 3.019579 2.910470 36 H 4.939944 2.149998 3.138362 1.096417 2.179431 37 H 4.404632 2.653241 3.349999 2.208604 1.099268 38 H 3.998787 4.279104 2.199107 3.339376 2.178381 39 H 2.436327 3.140736 2.170142 2.825195 2.165159 40 H 4.513167 5.850001 2.785285 4.945855 5.125953 41 H 2.059375 4.596438 5.178860 5.462267 5.726160 21 22 23 24 25 21 C 0.000000 22 C 5.476431 0.000000 23 C 3.153220 2.385761 0.000000 24 C 4.413315 1.410596 1.398461 0.000000 25 C 3.727252 3.512181 2.206313 2.116913 0.000000 26 C 4.518176 2.304610 2.218016 2.662302 4.354752 27 H 7.637376 8.811855 7.563971 8.395643 8.446287 28 H 7.594419 7.799878 6.817445 7.169001 6.774508 29 H 7.545956 9.907455 8.196283 8.935459 7.906168 30 H 3.222724 8.437689 6.054871 7.307417 6.191681 31 H 7.501919 2.034698 4.418281 3.312640 5.252206 32 H 7.012889 2.046218 3.999236 2.625733 4.083123 33 H 3.750896 6.964495 5.014190 6.342138 6.320806 34 H 3.032900 5.171387 3.320852 4.616020 4.909901 35 H 2.188473 5.560620 3.377753 4.202355 2.564264 36 H 3.293723 7.238464 5.001549 6.213485 5.382250 37 H 2.194365 7.099407 4.848982 6.230025 5.772796 38 H 1.092203 5.996349 3.799148 4.903993 4.032818 39 H 1.092033 4.891644 2.727365 4.044212 3.914639 40 H 4.074240 4.546413 3.234445 3.174246 1.083021 41 H 5.015070 3.266191 3.206887 3.749901 5.390839 26 27 28 29 30 26 C 0.000000 27 H 7.652173 0.000000 28 H 7.668637 3.820593 0.000000 29 H 9.411779 4.527705 3.520722 0.000000 30 H 7.338188 7.246850 7.699638 6.183444 0.000000 31 H 3.834635 10.125568 8.964545 11.485210 10.466002 32 H 4.343951 10.140840 8.442645 10.794452 9.894495 33 H 5.197580 4.715768 6.442603 6.303239 3.825803 34 H 3.455262 5.232108 6.151497 6.813010 4.524576 35 H 5.424780 7.828734 6.742687 6.687105 3.760402 36 H 6.146433 5.052586 5.470503 4.571771 2.372545 37 H 5.570773 6.969633 7.932217 7.325160 2.343072 38 H 5.224442 8.681518 8.521888 8.288880 3.429742 39 H 3.643439 7.653755 7.853039 8.156537 4.061860 40 H 5.418361 8.841949 6.898160 7.718218 6.126688 41 H 1.087943 7.614445 8.127528 9.828531 7.653403 31 32 33 34 35 31 H 0.000000 32 H 1.739649 0.000000 33 H 8.778647 8.785781 0.000000 34 H 6.991528 7.020536 1.796007 0.000000 35 H 7.514437 6.568896 5.058705 4.281484 0.000000 36 H 9.176094 8.699656 2.516861 3.061393 3.533957 37 H 9.080683 8.844492 2.472574 2.899429 3.960171 38 H 7.982563 7.401208 4.696490 4.090068 2.404610 39 H 6.874886 6.612184 3.627473 2.603964 3.043874 40 H 6.181663 4.853420 6.828713 5.603411 2.378611 41 H 4.482917 5.261252 5.098407 3.519568 6.211255 36 37 38 39 40 36 H 0.000000 37 H 2.772681 0.000000 38 H 4.105233 2.720982 0.000000 39 H 3.867807 2.416029 1.783563 0.000000 40 H 5.509697 6.107778 4.222618 4.507554 0.000000 41 H 6.470700 5.682965 5.744848 4.040125 6.438574 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692634 0.158695 1.207285 2 15 0 4.172341 -1.366548 -0.810582 3 8 0 2.897068 -0.498718 -0.319625 4 8 0 1.110070 0.064892 1.358039 5 8 0 3.189866 -1.005358 2.168375 6 8 0 5.078607 -0.415698 -1.712585 7 8 0 3.513807 -2.329223 -1.915325 8 8 0 -0.274927 4.176695 -0.882853 9 8 0 -0.484656 1.123594 -0.866164 10 8 0 3.285612 1.506597 1.311050 11 8 0 4.905632 -1.983327 0.320640 12 7 0 -5.546027 -2.974549 -0.012099 13 7 0 -2.759239 0.552087 -1.119906 14 7 0 -4.099275 -1.079655 -1.938827 15 7 0 -4.453693 -1.819614 1.685143 16 7 0 -2.985746 0.056239 1.282577 17 6 0 0.307708 1.271131 1.438735 18 6 0 -1.781913 1.628065 -1.167504 19 6 0 0.181114 1.965747 0.085263 20 6 0 -0.647562 3.267937 0.148503 21 6 0 -2.052534 2.772259 -0.176946 22 6 0 -4.692265 -1.994421 0.372492 23 6 0 -3.235455 -0.146496 -0.020875 24 6 0 -4.065043 -1.137181 -0.555686 25 6 0 -3.308908 -0.077286 -2.224879 26 6 0 -3.633677 -0.825227 2.052851 27 1 0 3.987466 -1.464491 1.797352 28 1 0 2.814306 -2.894848 -1.545507 29 1 0 4.593843 0.008034 -2.441054 30 1 0 0.644371 4.447561 -0.730135 31 1 0 -5.836582 -3.648305 0.681039 32 1 0 -5.603688 -3.220281 -0.988972 33 1 0 0.758158 1.952088 2.167525 34 1 0 -0.666654 0.925920 1.789993 35 1 0 -1.789017 1.987878 -2.202957 36 1 0 1.184549 2.177210 -0.302718 37 1 0 -0.589957 3.749370 1.135060 38 1 0 -2.667263 3.563046 -0.612461 39 1 0 -2.539809 2.384424 0.720094 40 1 0 -3.080006 0.271018 -3.224490 41 1 0 -3.473920 -0.725182 3.124341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634046 0.0967381 0.0871041 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.7645116947 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74596379 A.U. after 10 cycles Convg = 0.4370D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000504536 RMS 0.000044771 Step number 55 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 5.93D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00061 0.00243 0.00255 0.00322 0.00392 Eigenvalues --- 0.00428 0.00488 0.00563 0.00943 0.01180 Eigenvalues --- 0.01436 0.02091 0.02195 0.02225 0.02337 Eigenvalues --- 0.02350 0.02401 0.02827 0.02899 0.03065 Eigenvalues --- 0.03323 0.03733 0.04222 0.04347 0.04882 Eigenvalues --- 0.04920 0.05128 0.05302 0.05353 0.05443 Eigenvalues --- 0.05652 0.05983 0.06043 0.06336 0.06681 Eigenvalues --- 0.06994 0.07571 0.08060 0.09344 0.11711 Eigenvalues --- 0.11786 0.13355 0.14424 0.14790 0.15103 Eigenvalues --- 0.15542 0.15817 0.15924 0.15998 0.16003 Eigenvalues --- 0.16005 0.16048 0.16301 0.16334 0.16713 Eigenvalues --- 0.17084 0.17442 0.18590 0.19756 0.20016 Eigenvalues --- 0.21194 0.21750 0.23172 0.23581 0.23800 Eigenvalues --- 0.24104 0.24336 0.24854 0.24939 0.25032 Eigenvalues --- 0.25099 0.25602 0.25908 0.27483 0.28037 Eigenvalues --- 0.29568 0.31610 0.33870 0.34171 0.34244 Eigenvalues --- 0.34269 0.34448 0.34529 0.34581 0.36216 Eigenvalues --- 0.38949 0.39742 0.41480 0.42376 0.43338 Eigenvalues --- 0.44037 0.44449 0.45656 0.49786 0.50778 Eigenvalues --- 0.50977 0.51109 0.52152 0.52903 0.53453 Eigenvalues --- 0.53652 0.56380 0.56619 0.59146 0.61101 Eigenvalues --- 0.61965 0.63953 0.75102 0.76669 0.77278 Eigenvalues --- 0.78929 0.86641 0.91287 0.98281 0.99639 Eigenvalues --- 1.00897 1.166181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.86086 -1.78396 1.19657 -0.59158 -0.50909 DIIS coeff's: 1.62320 -0.67003 -0.65817 0.42075 0.17996 DIIS coeff's: -0.12972 0.05058 -0.05384 0.02217 0.02166 DIIS coeff's: 0.00722 0.00393 0.00669 -0.02642 0.03537 DIIS coeff's: -0.03045 0.02431 Cosine: 0.566 > 0.500 Length: 2.875 GDIIS step was calculated using 22 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.01053662 RMS(Int)= 0.00001867 Iteration 2 RMS(Cart)= 0.00005566 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16519 0.00050 0.00109 0.00030 0.00139 3.16658 R2 3.00938 0.00000 -0.00013 -0.00001 -0.00013 3.00924 R3 3.00339 -0.00023 -0.00040 -0.00006 -0.00047 3.00292 R4 2.78965 0.00004 0.00003 -0.00001 0.00002 2.78967 R5 3.05907 -0.00011 -0.00030 -0.00013 -0.00043 3.05864 R6 3.01116 0.00007 0.00024 0.00003 0.00028 3.01144 R7 3.03586 -0.00010 -0.00001 -0.00001 -0.00002 3.03584 R8 2.80151 0.00004 0.00006 0.00004 0.00010 2.80161 R9 2.74193 0.00007 0.00052 -0.00000 0.00051 2.74244 R10 1.87514 0.00015 0.00019 0.00008 0.00027 1.87541 R11 1.83723 0.00001 0.00005 -0.00004 0.00001 1.83724 R12 1.83799 0.00000 0.00003 -0.00003 0.00000 1.83799 R13 2.69138 0.00001 -0.00003 0.00000 -0.00003 2.69135 R14 1.83391 -0.00000 -0.00001 -0.00000 -0.00001 1.83390 R15 2.69123 0.00002 -0.00039 0.00020 -0.00019 2.69104 R16 2.71074 -0.00011 -0.00033 -0.00007 -0.00040 2.71035 R17 2.56159 0.00000 -0.00027 0.00004 -0.00023 2.56135 R18 1.90741 0.00001 -0.00001 -0.00003 -0.00004 1.90738 R19 1.90665 0.00001 -0.00001 -0.00003 -0.00004 1.90661 R20 2.74834 -0.00000 0.00023 -0.00008 0.00015 2.74849 R21 2.62030 0.00002 0.00005 -0.00002 0.00002 2.62032 R22 2.61794 -0.00002 -0.00008 -0.00001 -0.00009 2.61785 R23 2.61682 -0.00000 0.00007 -0.00005 0.00002 2.61684 R24 2.47204 0.00001 0.00003 0.00002 0.00004 2.47208 R25 2.54274 0.00000 0.00011 -0.00006 0.00006 2.54280 R26 2.53282 0.00000 -0.00001 -0.00001 -0.00001 2.53281 R27 2.53706 -0.00001 0.00002 -0.00003 -0.00001 2.53705 R28 2.52837 0.00000 0.00002 -0.00000 0.00001 2.52838 R29 2.88479 0.00004 -0.00004 0.00006 0.00002 2.88481 R30 2.06814 0.00000 -0.00008 0.00002 -0.00005 2.06809 R31 2.06312 -0.00000 -0.00000 0.00001 0.00001 2.06313 R32 2.90528 -0.00001 0.00002 -0.00003 -0.00001 2.90526 R33 2.07154 0.00000 0.00005 -0.00003 0.00003 2.07156 R34 2.91925 0.00001 0.00021 -0.00005 0.00015 2.91940 R35 2.07193 -0.00000 0.00004 0.00005 0.00009 2.07202 R36 2.88179 -0.00001 -0.00000 0.00001 0.00001 2.88180 R37 2.07731 -0.00000 -0.00002 -0.00001 -0.00003 2.07729 R38 2.06397 0.00000 -0.00001 0.00002 0.00000 2.06397 R39 2.06364 -0.00000 0.00002 -0.00004 -0.00002 2.06362 R40 2.66564 -0.00000 0.00000 0.00002 0.00002 2.66566 R41 2.64271 0.00000 -0.00006 0.00003 -0.00003 2.64268 R42 2.04661 -0.00000 0.00001 -0.00001 -0.00000 2.04661 R43 2.05592 -0.00000 0.00002 -0.00002 0.00000 2.05592 A1 1.75633 -0.00005 -0.00026 -0.00030 -0.00056 1.75577 A2 1.79837 0.00003 -0.00037 0.00010 -0.00027 1.79809 A3 1.95350 -0.00001 -0.00017 -0.00000 -0.00017 1.95333 A4 1.78290 0.00001 0.00029 0.00012 0.00041 1.78331 A5 2.03343 -0.00000 0.00002 0.00011 0.00013 2.03357 A6 2.09506 0.00002 0.00037 -0.00007 0.00031 2.09537 A7 1.87532 0.00002 0.00030 0.00010 0.00040 1.87571 A8 1.77918 0.00001 0.00004 0.00001 0.00004 1.77922 A9 1.96198 0.00001 -0.00007 0.00004 -0.00003 1.96195 A10 1.77363 -0.00003 -0.00013 -0.00014 -0.00027 1.77337 A11 1.98110 -0.00002 -0.00021 0.00009 -0.00013 1.98097 A12 2.06938 0.00002 0.00012 -0.00010 0.00002 2.06940 A13 2.19328 0.00011 -0.00071 -0.00024 -0.00095 2.19232 A14 2.10114 0.00003 -0.00013 0.00005 -0.00007 2.10107 A15 1.94364 -0.00001 -0.00035 -0.00021 -0.00056 1.94308 A16 1.98301 -0.00001 -0.00022 -0.00007 -0.00029 1.98272 A17 1.96256 0.00003 -0.00012 0.00009 -0.00002 1.96254 A18 1.88808 -0.00001 0.00006 -0.00003 0.00003 1.88811 A19 1.93388 0.00002 0.00016 -0.00002 0.00015 1.93403 A20 2.05909 0.00001 0.00059 -0.00001 0.00061 2.05970 A21 2.07921 0.00000 0.00060 -0.00006 0.00058 2.07979 A22 2.07813 -0.00001 0.00050 0.00002 0.00056 2.07869 A23 2.25166 0.00003 -0.00017 0.00008 -0.00009 2.25157 A24 2.18540 -0.00003 0.00016 -0.00003 0.00014 2.18553 A25 1.84112 -0.00000 0.00007 -0.00005 0.00002 1.84114 A26 1.80833 -0.00001 -0.00001 -0.00003 -0.00004 1.80830 A27 2.06292 -0.00000 -0.00001 -0.00001 -0.00002 2.06290 A28 1.94914 0.00000 -0.00001 -0.00002 -0.00002 1.94912 A29 1.95500 0.00002 -0.00086 0.00003 -0.00083 1.95417 A30 1.90360 0.00001 -0.00020 0.00024 0.00005 1.90365 A31 1.82198 -0.00001 0.00057 -0.00006 0.00050 1.82248 A32 1.91923 -0.00002 -0.00014 -0.00003 -0.00017 1.91906 A33 1.93384 0.00001 0.00030 -0.00012 0.00017 1.93401 A34 1.92818 0.00000 0.00035 -0.00005 0.00031 1.92849 A35 1.92105 -0.00000 0.00004 -0.00001 0.00003 1.92108 A36 1.86256 -0.00002 0.00002 -0.00005 -0.00002 1.86254 A37 1.89868 0.00000 0.00012 -0.00009 0.00003 1.89871 A38 1.99460 0.00003 -0.00021 0.00017 -0.00004 1.99457 A39 1.84356 -0.00002 -0.00014 0.00001 -0.00013 1.84344 A40 1.94246 0.00000 0.00018 -0.00006 0.00012 1.94259 A41 1.93843 0.00003 0.00029 -0.00002 0.00027 1.93870 A42 1.84738 0.00000 0.00015 -0.00002 0.00012 1.84750 A43 1.87894 -0.00000 -0.00003 0.00017 0.00014 1.87908 A44 1.97333 -0.00003 -0.00013 -0.00013 -0.00026 1.97307 A45 1.90245 -0.00001 -0.00035 0.00011 -0.00025 1.90220 A46 1.92074 0.00001 0.00009 -0.00008 0.00001 1.92075 A47 1.94751 0.00000 0.00014 -0.00002 0.00012 1.94763 A48 1.86911 -0.00000 0.00008 -0.00000 0.00008 1.86919 A49 1.93558 -0.00000 0.00000 -0.00001 -0.00001 1.93557 A50 1.78389 -0.00000 -0.00005 -0.00000 -0.00005 1.78384 A51 1.95822 0.00000 -0.00016 0.00008 -0.00008 1.95814 A52 1.96293 0.00000 0.00000 -0.00004 -0.00004 1.96289 A53 1.78978 -0.00001 0.00013 -0.00003 0.00011 1.78989 A54 1.96168 0.00000 0.00010 -0.00006 0.00004 1.96172 A55 1.92142 0.00000 -0.00008 0.00006 -0.00002 1.92140 A56 1.94798 -0.00000 -0.00003 0.00004 0.00001 1.94798 A57 1.92968 0.00001 0.00000 -0.00005 -0.00005 1.92963 A58 1.91086 -0.00000 -0.00011 0.00003 -0.00008 1.91078 A59 2.07418 0.00000 0.00004 -0.00003 0.00001 2.07418 A60 2.13268 0.00000 0.00000 0.00003 0.00003 2.13271 A61 2.07616 -0.00000 -0.00004 0.00001 -0.00003 2.07613 A62 2.25179 0.00002 0.00003 -0.00003 0.00001 2.25180 A63 1.83125 -0.00001 -0.00005 0.00003 -0.00002 1.83124 A64 2.20012 -0.00001 0.00001 0.00000 0.00001 2.20013 A65 2.30701 -0.00001 -0.00006 0.00001 -0.00004 2.30697 A66 1.94681 0.00000 0.00002 -0.00000 0.00002 1.94683 A67 2.02934 0.00001 0.00004 -0.00001 0.00003 2.02937 A68 1.99701 0.00001 -0.00004 0.00006 0.00002 1.99703 A69 2.10159 0.00000 0.00008 -0.00002 0.00006 2.10164 A70 2.18457 -0.00001 -0.00005 -0.00003 -0.00008 2.18449 A71 2.24864 0.00000 0.00001 0.00003 0.00004 2.24868 A72 2.01336 -0.00000 0.00001 -0.00003 -0.00002 2.01334 A73 2.02118 -0.00000 -0.00001 -0.00000 -0.00002 2.02116 D1 -2.57207 -0.00008 -0.00244 -0.00021 -0.00266 -2.57473 D2 -0.73480 -0.00007 -0.00231 -0.00014 -0.00246 -0.73726 D3 1.53980 -0.00003 -0.00222 -0.00016 -0.00238 1.53742 D4 -1.99787 0.00001 -0.00355 -0.00003 -0.00358 -2.00145 D5 2.43569 -0.00001 -0.00314 -0.00009 -0.00324 2.43245 D6 0.11766 -0.00004 -0.00393 -0.00019 -0.00411 0.11355 D7 0.68475 0.00004 0.00391 0.00049 0.00439 0.68915 D8 2.50159 -0.00000 0.00360 0.00023 0.00384 2.50543 D9 -1.50072 0.00002 0.00420 0.00045 0.00465 -1.49607 D10 -1.80044 -0.00002 -0.00112 -0.00094 -0.00206 -1.80250 D11 2.62576 0.00001 -0.00108 -0.00082 -0.00191 2.62386 D12 0.39144 -0.00003 -0.00121 -0.00073 -0.00195 0.38949 D13 -0.93459 -0.00003 -0.00003 -0.00165 -0.00168 -0.93627 D14 0.92630 -0.00003 0.00005 -0.00166 -0.00161 0.92468 D15 -3.11501 -0.00005 -0.00002 -0.00183 -0.00186 -3.11686 D16 -1.05103 -0.00002 0.00216 0.00070 0.00286 -1.04817 D17 -2.98621 -0.00004 0.00186 0.00064 0.00251 -2.98370 D18 1.11278 0.00001 0.00217 0.00070 0.00287 1.11565 D19 1.29482 -0.00001 0.01325 -0.00007 0.01317 1.30799 D20 -0.83387 0.00000 0.01412 -0.00022 0.01390 -0.81998 D21 -2.89490 0.00000 0.01348 -0.00024 0.01325 -2.88164 D22 -1.12466 0.00002 -0.00070 0.00084 0.00014 -1.12452 D23 -3.06329 0.00002 -0.00075 0.00086 0.00010 -3.06318 D24 1.07223 0.00002 -0.00081 0.00092 0.00011 1.07234 D25 -2.32727 -0.00004 -0.00001 -0.00005 -0.00006 -2.32733 D26 -0.15380 -0.00001 -0.00022 0.00012 -0.00010 -0.15390 D27 1.94371 -0.00001 0.00007 -0.00002 0.00005 1.94376 D28 1.91781 -0.00000 0.00069 -0.00041 0.00028 1.91809 D29 -0.23022 0.00001 0.00058 -0.00022 0.00036 -0.22986 D30 -2.28392 -0.00000 0.00042 -0.00019 0.00022 -2.28370 D31 -0.19813 0.00001 0.00274 -0.00012 0.00262 -0.19552 D32 2.96377 0.00001 0.00240 -0.00003 0.00237 2.96614 D33 -2.95215 -0.00001 -0.00242 0.00000 -0.00241 -2.95456 D34 0.20976 -0.00001 -0.00275 0.00009 -0.00266 0.20710 D35 1.22217 0.00000 -0.00108 0.00026 -0.00082 1.22135 D36 -0.87311 0.00000 -0.00100 0.00021 -0.00079 -0.87389 D37 -3.01424 -0.00001 -0.00099 0.00016 -0.00083 -3.01507 D38 -1.79605 -0.00000 -0.00186 0.00023 -0.00163 -1.79768 D39 2.39186 -0.00000 -0.00178 0.00018 -0.00160 2.39026 D40 0.25073 -0.00001 -0.00178 0.00013 -0.00165 0.24908 D41 0.09081 0.00000 -0.00001 -0.00022 -0.00023 0.09058 D42 -3.05680 -0.00000 -0.00063 0.00009 -0.00054 -3.05734 D43 3.12788 0.00000 0.00066 -0.00019 0.00047 3.12835 D44 -0.01973 -0.00000 0.00004 0.00011 0.00016 -0.01957 D45 3.06394 0.00000 0.00066 -0.00019 0.00047 3.06441 D46 -0.08460 0.00000 0.00066 0.00002 0.00068 -0.08392 D47 0.02173 -0.00000 0.00004 -0.00022 -0.00018 0.02155 D48 -3.12680 -0.00000 0.00004 -0.00001 0.00003 -3.12677 D49 -3.13496 -0.00000 -0.00033 0.00005 -0.00028 -3.13525 D50 -0.00049 -0.00000 0.00014 -0.00014 -0.00000 -0.00049 D51 -0.01320 0.00000 -0.00011 0.00022 0.00011 -0.01309 D52 3.13571 0.00000 -0.00011 -0.00001 -0.00011 3.13560 D53 -3.11277 0.00000 -0.00043 0.00012 -0.00031 -3.11308 D54 0.00918 0.00000 -0.00010 0.00004 -0.00007 0.00911 D55 -0.00297 -0.00001 0.00002 -0.00014 -0.00013 -0.00310 D56 3.14079 0.00001 -0.00012 0.00022 0.00010 3.14089 D57 3.13865 -0.00001 -0.00051 0.00014 -0.00037 3.13828 D58 0.00424 -0.00000 0.00023 -0.00023 0.00001 0.00425 D59 -0.00373 0.00000 -0.00007 0.00023 0.00015 -0.00358 D60 3.13568 -0.00001 0.00006 -0.00014 -0.00007 3.13561 D61 1.08622 0.00000 0.00092 -0.00003 0.00089 1.08711 D62 -3.12320 0.00001 0.00122 -0.00016 0.00106 -3.12214 D63 -0.98110 -0.00001 0.00099 -0.00028 0.00071 -0.98039 D64 -3.07723 0.00000 0.00000 0.00028 0.00028 -3.07696 D65 -1.00347 0.00001 0.00031 0.00014 0.00045 -1.00302 D66 1.13863 -0.00001 0.00008 0.00002 0.00010 1.13873 D67 -0.94059 -0.00000 0.00055 0.00011 0.00066 -0.93992 D68 1.13318 0.00001 0.00086 -0.00002 0.00084 1.13402 D69 -3.00791 -0.00001 0.00063 -0.00014 0.00049 -3.00742 D70 0.47416 0.00000 -0.00020 0.00002 -0.00019 0.47397 D71 2.56833 -0.00000 -0.00011 0.00002 -0.00010 2.56824 D72 -1.57973 -0.00000 -0.00024 0.00006 -0.00018 -1.57992 D73 2.60184 0.00001 -0.00027 0.00008 -0.00019 2.60165 D74 -1.58717 0.00001 -0.00018 0.00008 -0.00009 -1.58727 D75 0.54795 0.00000 -0.00030 0.00012 -0.00018 0.54776 D76 -1.59496 0.00001 -0.00046 0.00018 -0.00028 -1.59524 D77 0.49921 0.00000 -0.00037 0.00018 -0.00019 0.49902 D78 2.63433 0.00000 -0.00050 0.00022 -0.00028 2.63405 D79 -1.47595 0.00000 -0.00086 0.00025 -0.00061 -1.47656 D80 0.51620 -0.00000 -0.00073 0.00023 -0.00050 0.51570 D81 2.62288 0.00000 -0.00084 0.00022 -0.00062 2.62225 D82 2.68146 -0.00002 -0.00124 0.00037 -0.00087 2.68059 D83 -1.60958 -0.00003 -0.00112 0.00036 -0.00076 -1.61034 D84 0.49710 -0.00002 -0.00123 0.00034 -0.00089 0.49621 D85 0.54957 0.00001 -0.00077 0.00039 -0.00038 0.54919 D86 2.54171 0.00000 -0.00064 0.00037 -0.00027 2.54145 D87 -1.63479 0.00001 -0.00075 0.00036 -0.00039 -1.63518 D88 1.46168 0.00000 0.00078 -0.00019 0.00059 1.46227 D89 -0.64198 0.00000 0.00060 -0.00013 0.00047 -0.64151 D90 -2.77348 0.00000 0.00076 -0.00016 0.00060 -2.77287 D91 -0.58746 0.00000 0.00061 -0.00017 0.00045 -0.58701 D92 -2.69112 0.00000 0.00043 -0.00010 0.00033 -2.69079 D93 1.46057 0.00000 0.00059 -0.00013 0.00046 1.46103 D94 -2.69086 -0.00000 0.00084 -0.00024 0.00060 -2.69026 D95 1.48866 -0.00000 0.00065 -0.00017 0.00048 1.48914 D96 -0.64284 -0.00000 0.00081 -0.00020 0.00061 -0.64223 D97 -0.03621 0.00000 0.00107 -0.00032 0.00074 -0.03546 D98 3.11277 0.00000 0.00058 -0.00013 0.00045 3.11322 D99 3.12572 0.00000 0.00073 -0.00024 0.00049 3.12621 D100 -0.00848 0.00000 0.00024 -0.00004 0.00020 -0.00828 D101 0.01321 0.00000 -0.00012 0.00001 -0.00010 0.01311 D102 -3.13427 0.00000 0.00027 -0.00015 0.00013 -3.13414 D103 -3.13416 -0.00000 -0.00071 0.00031 -0.00041 -3.13457 D104 0.00154 -0.00000 -0.00032 0.00015 -0.00017 0.00137 Item Value Threshold Converged? Maximum Force 0.000505 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.048340 0.010000 NO RMS Displacement 0.010515 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930213 0.000000 3 O 1.675681 1.618564 0.000000 4 O 1.592423 4.016292 2.515006 0.000000 5 O 1.589078 3.157521 2.556004 2.475570 0.000000 6 O 3.815625 1.593583 2.589969 5.040862 4.358839 7 O 4.075890 1.606496 2.505326 4.714555 4.302873 8 O 5.421032 7.113121 5.683284 4.882700 6.945471 9 O 3.925589 5.298463 3.806198 2.934405 5.225354 10 O 1.476232 3.678382 2.614170 2.610361 2.655983 11 O 3.203473 1.482547 2.578260 4.436672 2.704519 12 N 8.904792 9.910157 8.824983 7.446449 9.215193 13 N 5.950224 7.222050 5.827991 4.621513 6.976599 14 N 7.598380 8.384399 7.229248 6.272552 8.371256 15 N 7.432725 9.010228 7.748372 5.884940 7.696513 16 N 5.681462 7.606457 6.134657 4.096897 6.323737 17 C 2.641883 5.193002 3.597650 1.451238 3.743783 18 C 5.283981 6.693213 5.225434 4.145893 6.545112 19 C 3.297974 5.282840 3.696406 2.468583 4.718013 20 C 4.688898 6.760603 5.198903 3.848332 6.090749 21 C 5.597093 7.514157 5.945490 4.437653 6.875988 22 C 7.743320 8.989793 7.785756 6.237297 8.142425 23 C 6.067872 7.569881 6.167497 4.564993 6.841555 24 C 7.111077 8.270692 7.016371 5.648871 7.751215 25 C 6.929967 7.751987 6.529393 5.692645 7.904786 26 C 6.458177 8.346477 6.968175 4.877208 6.820016 27 H 2.158088 2.617198 2.570668 3.289089 0.992425 28 H 4.111267 2.172547 2.691362 4.481819 4.179739 29 H 4.119649 2.173786 2.764293 5.155547 4.926876 30 H 5.137888 6.802688 5.452009 4.875891 6.685117 31 H 9.361651 10.401169 9.359306 7.909194 9.520864 32 H 9.233265 9.984243 8.975550 7.837737 9.604347 33 H 2.802205 5.610264 4.090337 2.083664 3.826330 34 H 3.493721 5.957180 4.384415 2.021681 4.325535 35 H 5.932395 7.001455 5.646637 4.978296 7.276533 36 H 2.946034 4.666341 3.180049 2.686826 4.508002 37 H 4.865809 7.255616 5.686461 4.063367 6.161052 38 H 6.611154 8.445899 6.906409 5.512972 7.933684 39 H 5.710680 7.851340 6.251778 4.372611 6.812530 40 H 7.292819 7.848982 6.715061 6.214725 8.376090 41 H 6.514564 8.632425 7.253983 4.976027 6.727628 6 7 8 9 10 6 O 0.000000 7 O 2.480010 0.000000 8 O 7.109851 7.605328 0.000000 9 O 5.854407 5.403877 3.060853 0.000000 10 O 4.007000 5.017135 4.973650 4.385891 0.000000 11 O 2.573264 2.656430 8.143655 6.348329 3.968437 12 N 11.090159 9.317759 8.926817 6.568281 9.997640 13 N 7.946243 6.977629 4.401241 2.358979 6.596853 14 N 9.240292 7.754693 6.586165 4.367661 8.486369 15 N 10.236940 8.786483 7.746975 5.560731 8.432602 16 N 8.630748 7.647604 5.386807 3.464925 6.437713 17 C 5.962663 5.876283 3.764291 2.441821 2.989805 18 C 7.201477 6.674970 2.975053 1.424038 5.655876 19 C 5.743133 5.799428 2.456479 1.434253 3.380298 20 C 7.065119 7.280919 1.424201 2.377891 4.470988 21 C 7.974875 7.763845 2.372956 2.377154 5.692357 22 C 10.141696 8.559764 7.692648 5.381508 8.767976 23 C 8.511861 7.370092 5.310547 3.145192 6.864803 24 C 9.273851 7.826376 6.535661 4.245913 8.040355 25 C 8.444613 7.227971 5.395296 3.357056 7.664031 26 C 9.515004 8.334994 6.702263 4.714749 7.337408 27 H 3.825311 3.840342 7.567396 5.822917 3.089312 28 H 3.361441 0.972625 7.748337 5.256165 5.266599 29 H 0.972225 2.626728 6.605856 5.455320 4.250492 30 H 6.656596 7.454416 0.970456 3.513562 4.460484 31 H 11.662785 9.831730 9.727304 7.336215 10.502281 32 H 11.103987 9.250533 9.117792 6.715854 10.337574 33 H 6.264041 6.523216 3.913270 3.381324 2.697193 34 H 6.865670 6.473880 4.227027 2.669775 4.020967 35 H 7.318486 6.867011 2.971854 2.057945 6.208008 36 H 4.891268 5.323326 2.542679 2.052716 2.749920 37 H 7.588898 7.946444 2.086549 3.302919 4.482008 38 H 8.792072 8.655015 2.484481 3.283041 6.593759 39 H 8.485854 8.128868 3.303157 2.886072 5.924707 40 H 8.364121 7.245584 5.349259 3.610079 7.932131 41 H 9.839700 8.781220 7.093616 5.316825 7.339227 11 12 13 14 15 11 O 0.000000 12 N 10.525697 0.000000 13 N 8.219374 4.629226 0.000000 14 N 9.353953 3.065213 2.264700 0.000000 15 N 9.473160 2.325370 4.045323 3.715705 0.000000 16 N 8.216486 4.173274 2.463565 3.592730 2.415754 17 C 5.743427 7.375947 4.058722 6.030595 5.682102 18 C 7.759865 6.057010 1.454439 3.646618 5.211813 19 C 6.168091 7.564088 3.477961 5.630085 6.194108 20 C 7.648866 7.936409 3.666679 5.930721 6.536769 21 C 8.451634 6.727209 2.513549 4.703972 5.506413 22 C 9.617160 1.355410 3.528261 2.555505 1.345589 23 C 8.368586 3.651853 1.386616 2.301207 2.682165 24 C 9.073857 2.421641 2.208398 1.384771 2.374478 25 C 8.833472 4.277220 1.385307 1.308168 4.431099 26 C 8.798793 3.541181 3.567638 4.026776 1.340307 27 H 1.815036 9.826620 7.630824 8.928399 8.449957 28 H 2.948426 8.536312 6.591863 7.194352 8.054033 29 H 3.418994 10.878145 7.520512 8.814051 10.134106 30 H 7.787909 9.691671 5.188095 7.383969 8.432172 31 H 10.898736 1.009342 5.510000 4.059788 2.503193 32 H 10.689804 1.008935 4.726590 2.783588 3.230642 33 H 6.002094 8.292998 5.014119 7.046937 6.451802 34 H 6.457202 6.501811 3.604217 5.451519 4.678786 35 H 8.200269 6.598425 2.043468 3.849189 6.059304 36 H 5.621283 8.480999 4.343091 6.419589 7.191173 37 H 7.981810 8.430777 4.473416 6.714055 6.799707 38 H 9.442316 7.168418 3.054901 5.035715 6.119566 39 H 8.648782 6.187749 2.605917 4.636406 4.719146 40 H 9.050675 5.189738 2.147351 2.125100 5.510204 41 H 8.929040 4.380607 4.489524 5.113930 2.056441 16 17 18 19 20 16 N 0.000000 17 C 3.513352 0.000000 18 C 3.150003 3.359759 0.000000 19 C 3.886294 1.526578 2.352934 0.000000 20 C 4.131236 2.561981 2.389205 1.544881 0.000000 21 C 3.222027 3.230565 1.537400 2.389244 1.524985 22 C 2.818840 6.066870 4.895396 6.286106 6.640882 23 C 1.342548 4.085988 2.564521 4.017881 4.287652 24 C 2.443008 5.376336 3.637864 5.298034 5.619577 25 C 3.524823 5.322641 2.521619 4.657784 4.889480 26 C 1.337961 4.505993 4.451772 5.119399 5.412544 27 H 7.155641 4.599171 7.194829 5.408049 6.829804 28 H 7.115685 5.706987 6.476785 5.767234 7.273678 29 H 8.463484 5.920659 6.725779 5.458233 6.702555 30 H 6.042434 3.860500 3.745822 2.653213 1.957707 31 H 4.713366 7.908838 6.906769 8.252101 8.663036 32 H 4.769901 7.812592 6.176458 7.843860 8.243655 33 H 4.288539 1.094385 4.204630 2.160649 2.789396 34 H 2.527851 1.091763 3.238386 2.169483 2.860378 35 H 4.160852 4.263050 1.096225 3.019495 2.910814 36 H 4.939201 2.149864 3.138260 1.096466 2.179544 37 H 4.404126 2.652686 3.349933 2.208607 1.099254 38 H 3.999796 4.279363 2.199132 3.339347 2.178392 39 H 2.437212 3.141385 2.170112 2.825411 2.165124 40 H 4.513169 5.851177 2.785470 4.946543 5.126160 41 H 2.059370 4.595755 5.178823 5.461544 5.725948 21 22 23 24 25 21 C 0.000000 22 C 5.476458 0.000000 23 C 3.153461 2.385779 0.000000 24 C 4.413241 1.410608 1.398446 0.000000 25 C 3.726828 3.512185 2.206299 2.116908 0.000000 26 C 4.518583 2.304618 2.218001 2.662275 4.354728 27 H 7.642037 8.816876 7.569185 8.403274 8.459001 28 H 7.607354 7.832662 6.843041 7.201273 6.805994 29 H 7.563082 9.937418 8.222651 8.967702 7.944114 30 H 3.222772 8.437939 6.055092 7.307780 6.192409 31 H 7.502009 2.034934 4.418591 3.312928 5.252498 32 H 7.012731 2.046430 3.999484 2.625959 4.083283 33 H 3.750861 6.965034 5.014299 6.342625 6.321455 34 H 3.033783 5.171780 3.321109 4.616545 4.910813 35 H 2.188566 5.560615 3.377770 4.202317 2.564143 36 H 3.293719 7.238560 5.001282 6.213638 5.382891 37 H 2.194330 7.098844 4.848574 6.229539 5.772524 38 H 1.092205 5.996472 3.799636 4.903950 4.032077 39 H 1.092023 4.891566 2.727605 4.043989 3.914010 40 H 4.073713 4.546394 3.234447 3.174227 1.083019 41 H 5.015614 3.266197 3.206869 3.749874 5.390813 26 27 28 29 30 26 C 0.000000 27 H 7.650351 0.000000 28 H 7.691012 3.818552 0.000000 29 H 9.430148 4.530910 3.519088 0.000000 30 H 7.338030 7.252262 7.697528 6.186673 0.000000 31 H 3.834910 10.131758 9.001957 11.518098 10.466652 32 H 4.344231 10.151406 8.483258 10.833138 9.895276 33 H 5.197537 4.711828 6.439703 6.297916 3.824597 34 H 3.454962 5.230161 6.159142 6.819919 4.524599 35 H 5.424809 7.839655 6.759933 6.716156 3.761275 36 H 6.145883 5.060205 5.467712 4.576918 2.372693 37 H 5.570162 6.969165 7.934273 7.327725 2.343102 38 H 5.225246 8.686473 8.535383 8.307029 3.429718 39 H 3.644029 7.656110 7.867607 8.172261 4.061793 40 H 5.418348 8.857255 6.929357 7.759840 6.127695 41 H 1.087944 7.608366 8.145699 9.841379 7.653038 31 32 33 34 35 31 H 0.000000 32 H 1.739902 0.000000 33 H 8.780063 8.787286 0.000000 34 H 6.992591 7.021820 1.796179 0.000000 35 H 7.514699 6.568995 5.058606 4.282015 0.000000 36 H 9.177064 8.700809 2.516573 3.061383 3.533856 37 H 9.080332 8.844177 2.471639 2.899258 3.960466 38 H 7.982473 7.400692 4.696359 4.090999 2.404734 39 H 6.874786 6.611796 3.627877 2.605211 3.043879 40 H 6.181913 4.853495 6.829504 5.604490 2.378493 41 H 4.483164 5.261536 5.098068 3.518836 6.211297 36 37 38 39 40 36 H 0.000000 37 H 2.772867 0.000000 38 H 4.105129 2.721134 0.000000 39 H 3.868022 2.415782 1.783506 0.000000 40 H 5.510677 6.107683 4.221558 4.506827 0.000000 41 H 6.469876 5.682327 5.745905 4.040969 6.438563 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692919 0.147589 1.208484 2 15 0 4.189291 -1.353748 -0.814634 3 8 0 2.908627 -0.493884 -0.324451 4 8 0 1.109263 0.052471 1.345592 5 8 0 3.182887 -1.026787 2.160293 6 8 0 5.098710 -0.393193 -1.703340 7 8 0 3.540530 -2.309042 -1.931483 8 8 0 -0.280479 4.179361 -0.863063 9 8 0 -0.492853 1.125886 -0.866135 10 8 0 3.285295 1.494223 1.330674 11 8 0 4.917393 -1.977835 0.315998 12 7 0 -5.555644 -2.973000 -0.023764 13 7 0 -2.768611 0.557820 -1.117149 14 7 0 -4.113929 -1.066309 -1.942492 15 7 0 -4.456262 -1.830948 1.677535 16 7 0 -2.987144 0.045654 1.282660 17 6 0 0.306732 1.258137 1.437267 18 6 0 -1.790420 1.633294 -1.160653 19 6 0 0.176374 1.961246 0.088533 20 6 0 -0.651063 3.263732 0.162919 21 6 0 -2.057313 2.771379 -0.162089 22 6 0 -4.699627 -1.996477 0.364530 23 6 0 -3.241685 -0.147825 -0.021261 24 6 0 -4.074548 -1.133643 -0.559920 25 6 0 -3.323338 -0.062920 -2.224413 26 6 0 -3.633669 -0.840153 2.049140 27 1 0 3.985598 -1.479153 1.791610 28 1 0 2.838681 -2.877973 -1.571309 29 1 0 4.617468 0.033856 -2.432214 30 1 0 0.639468 4.448371 -0.711024 31 1 0 -5.846595 -3.650145 0.665868 32 1 0 -5.618917 -3.210893 -1.002209 33 1 0 0.759699 1.934444 2.168778 34 1 0 -0.666594 0.910762 1.789281 35 1 0 -1.800159 1.999559 -2.193834 36 1 0 1.178888 2.174480 -0.301000 37 1 0 -0.590415 3.738229 1.152632 38 1 0 -2.672491 3.565507 -0.590841 39 1 0 -2.542593 2.378259 0.733721 40 1 0 -3.097713 0.292050 -3.222422 41 1 0 -3.469982 -0.747701 3.120718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639896 0.0963433 0.0868240 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2923.3988079312 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74596310 A.U. after 10 cycles Convg = 0.7348D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000252558 RMS 0.000033824 Step number 56 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.95D-01 RLast= 2.75D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00058 0.00224 0.00255 0.00325 0.00400 Eigenvalues --- 0.00427 0.00481 0.00630 0.00973 0.01157 Eigenvalues --- 0.01438 0.02090 0.02195 0.02224 0.02332 Eigenvalues --- 0.02349 0.02401 0.02811 0.02901 0.03061 Eigenvalues --- 0.03328 0.03719 0.04191 0.04308 0.04548 Eigenvalues --- 0.04914 0.05048 0.05258 0.05354 0.05451 Eigenvalues --- 0.05628 0.05990 0.06004 0.06410 0.06682 Eigenvalues --- 0.07000 0.07598 0.08081 0.09342 0.11692 Eigenvalues --- 0.11765 0.13094 0.14452 0.14778 0.15121 Eigenvalues --- 0.15507 0.15733 0.15921 0.15997 0.16002 Eigenvalues --- 0.16004 0.16053 0.16267 0.16331 0.16749 Eigenvalues --- 0.17117 0.17413 0.18623 0.19777 0.20003 Eigenvalues --- 0.21202 0.21799 0.23236 0.23628 0.23791 Eigenvalues --- 0.24108 0.24220 0.24864 0.24944 0.25038 Eigenvalues --- 0.25116 0.25579 0.25958 0.27511 0.28037 Eigenvalues --- 0.29638 0.31901 0.33855 0.34102 0.34240 Eigenvalues --- 0.34268 0.34443 0.34531 0.34598 0.35612 Eigenvalues --- 0.38833 0.39725 0.41365 0.42134 0.42549 Eigenvalues --- 0.43361 0.44040 0.44454 0.49484 0.50715 Eigenvalues --- 0.50815 0.51101 0.51880 0.52180 0.53338 Eigenvalues --- 0.53566 0.56223 0.56477 0.59772 0.61101 Eigenvalues --- 0.61966 0.63882 0.74866 0.76366 0.77284 Eigenvalues --- 0.78306 0.85224 0.90630 0.98108 0.99636 Eigenvalues --- 1.00869 1.108771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02395 0.30501 -0.77195 0.48159 0.56737 DIIS coeff's: -1.25098 0.64501 Cosine: 0.962 > 0.500 Length: 1.258 GDIIS step was calculated using 7 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.01022435 RMS(Int)= 0.00002505 Iteration 2 RMS(Cart)= 0.00005671 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16658 0.00025 0.00030 0.00018 0.00048 3.16705 R2 3.00924 -0.00006 0.00018 -0.00007 0.00011 3.00935 R3 3.00292 -0.00009 -0.00031 0.00004 -0.00027 3.00265 R4 2.78967 -0.00001 -0.00005 0.00002 -0.00002 2.78965 R5 3.05864 -0.00001 -0.00032 0.00009 -0.00023 3.05841 R6 3.01144 0.00000 0.00005 0.00005 0.00009 3.01153 R7 3.03584 -0.00004 0.00011 -0.00004 0.00006 3.03590 R8 2.80161 0.00003 0.00003 -0.00001 0.00002 2.80163 R9 2.74244 -0.00012 0.00016 -0.00002 0.00014 2.74258 R10 1.87541 0.00007 0.00011 0.00002 0.00013 1.87554 R11 1.83724 0.00000 -0.00000 0.00001 0.00001 1.83725 R12 1.83799 -0.00000 -0.00001 -0.00000 -0.00001 1.83798 R13 2.69135 0.00001 -0.00005 0.00003 -0.00002 2.69133 R14 1.83390 0.00000 0.00001 0.00000 0.00001 1.83391 R15 2.69104 0.00006 -0.00015 0.00008 -0.00007 2.69097 R16 2.71035 -0.00007 0.00019 -0.00015 0.00004 2.71039 R17 2.56135 0.00002 0.00012 0.00002 0.00015 2.56150 R18 1.90738 -0.00000 0.00003 0.00000 0.00003 1.90741 R19 1.90661 0.00000 0.00004 0.00000 0.00004 1.90665 R20 2.74849 -0.00006 0.00003 -0.00007 -0.00004 2.74845 R21 2.62032 0.00001 -0.00003 0.00001 -0.00002 2.62030 R22 2.61785 0.00000 -0.00003 -0.00000 -0.00003 2.61782 R23 2.61684 -0.00001 -0.00002 0.00002 -0.00001 2.61683 R24 2.47208 -0.00001 0.00001 0.00000 0.00001 2.47209 R25 2.54280 -0.00001 -0.00001 -0.00001 -0.00002 2.54277 R26 2.53281 0.00000 0.00002 -0.00000 0.00002 2.53283 R27 2.53705 0.00000 0.00002 -0.00002 0.00000 2.53705 R28 2.52838 0.00000 -0.00001 0.00000 -0.00000 2.52838 R29 2.88481 -0.00003 -0.00005 0.00004 -0.00001 2.88480 R30 2.06809 -0.00001 0.00002 -0.00001 0.00001 2.06809 R31 2.06313 -0.00002 -0.00005 0.00000 -0.00004 2.06309 R32 2.90526 -0.00000 -0.00005 0.00003 -0.00002 2.90524 R33 2.07156 -0.00000 0.00003 -0.00001 0.00002 2.07158 R34 2.91940 0.00002 0.00005 0.00002 0.00006 2.91947 R35 2.07202 0.00002 -0.00014 0.00005 -0.00009 2.07193 R36 2.88180 0.00000 0.00001 -0.00003 -0.00002 2.88178 R37 2.07729 0.00001 0.00001 0.00001 0.00002 2.07731 R38 2.06397 0.00000 0.00000 -0.00000 -0.00000 2.06397 R39 2.06362 0.00001 0.00002 -0.00000 0.00002 2.06365 R40 2.66566 -0.00001 -0.00003 0.00000 -0.00002 2.66564 R41 2.64268 0.00001 0.00002 -0.00000 0.00002 2.64270 R42 2.04661 0.00000 -0.00000 0.00001 0.00000 2.04661 R43 2.05592 -0.00000 -0.00001 0.00000 -0.00000 2.05591 A1 1.75577 -0.00003 0.00019 -0.00026 -0.00006 1.75571 A2 1.79809 -0.00004 0.00001 -0.00004 -0.00004 1.79805 A3 1.95333 0.00002 -0.00008 0.00013 0.00004 1.95337 A4 1.78331 0.00003 -0.00021 0.00012 -0.00010 1.78322 A5 2.03357 -0.00001 0.00006 0.00000 0.00006 2.03363 A6 2.09537 0.00002 0.00006 0.00000 0.00006 2.09543 A7 1.87571 0.00002 0.00053 0.00019 0.00072 1.87643 A8 1.77922 0.00000 -0.00016 -0.00015 -0.00031 1.77892 A9 1.96195 -0.00001 -0.00014 -0.00001 -0.00015 1.96180 A10 1.77337 -0.00002 -0.00026 -0.00009 -0.00035 1.77301 A11 1.98097 -0.00001 -0.00048 -0.00000 -0.00048 1.98049 A12 2.06940 0.00002 0.00056 0.00007 0.00063 2.07002 A13 2.19232 -0.00001 0.00114 -0.00070 0.00044 2.19276 A14 2.10107 -0.00015 0.00007 -0.00017 -0.00010 2.10097 A15 1.94308 -0.00005 0.00043 -0.00041 0.00002 1.94310 A16 1.98272 0.00001 -0.00002 -0.00011 -0.00013 1.98259 A17 1.96254 0.00002 0.00018 -0.00005 0.00013 1.96266 A18 1.88811 -0.00001 -0.00008 0.00007 -0.00001 1.88810 A19 1.93403 0.00001 0.00005 -0.00010 -0.00004 1.93398 A20 2.05970 -0.00000 -0.00028 -0.00009 -0.00038 2.05932 A21 2.07979 -0.00000 -0.00027 -0.00009 -0.00037 2.07942 A22 2.07869 0.00000 -0.00037 -0.00006 -0.00044 2.07825 A23 2.25157 0.00005 -0.00002 -0.00006 -0.00009 2.25149 A24 2.18553 -0.00005 0.00003 0.00002 0.00005 2.18558 A25 1.84114 0.00000 0.00002 0.00002 0.00004 1.84118 A26 1.80830 0.00000 -0.00001 0.00003 0.00002 1.80831 A27 2.06290 0.00000 0.00002 -0.00000 0.00001 2.06291 A28 1.94912 -0.00000 -0.00002 0.00002 -0.00001 1.94911 A29 1.95417 -0.00010 0.00071 -0.00011 0.00061 1.95478 A30 1.90365 0.00006 -0.00018 0.00008 -0.00010 1.90356 A31 1.82248 -0.00001 -0.00065 0.00007 -0.00058 1.82190 A32 1.91906 -0.00004 0.00015 -0.00006 0.00009 1.91915 A33 1.93401 0.00010 -0.00006 0.00003 -0.00003 1.93399 A34 1.92849 -0.00001 -0.00002 -0.00000 -0.00002 1.92847 A35 1.92108 -0.00000 -0.00004 -0.00010 -0.00013 1.92095 A36 1.86254 -0.00001 -0.00006 0.00001 -0.00004 1.86249 A37 1.89871 0.00000 0.00020 -0.00005 0.00015 1.89886 A38 1.99457 0.00004 -0.00000 0.00003 0.00003 1.99459 A39 1.84344 -0.00002 -0.00001 0.00005 0.00004 1.84347 A40 1.94259 -0.00001 -0.00008 0.00005 -0.00003 1.94256 A41 1.93870 0.00004 -0.00011 -0.00002 -0.00013 1.93857 A42 1.84750 -0.00000 -0.00005 0.00012 0.00007 1.84757 A43 1.87908 -0.00001 0.00006 0.00004 0.00010 1.87917 A44 1.97307 0.00001 0.00015 -0.00008 0.00007 1.97314 A45 1.90220 -0.00003 0.00017 -0.00011 0.00006 1.90226 A46 1.92075 0.00000 -0.00023 0.00006 -0.00017 1.92058 A47 1.94763 -0.00000 -0.00022 0.00016 -0.00006 1.94757 A48 1.86919 -0.00001 0.00002 -0.00004 -0.00002 1.86917 A49 1.93557 0.00000 -0.00000 0.00002 0.00002 1.93558 A50 1.78384 0.00001 0.00008 -0.00009 -0.00001 1.78383 A51 1.95814 0.00000 0.00008 -0.00001 0.00008 1.95821 A52 1.96289 -0.00000 0.00003 -0.00005 -0.00002 1.96287 A53 1.78989 -0.00001 -0.00013 -0.00000 -0.00013 1.78976 A54 1.96172 -0.00000 0.00004 -0.00000 0.00004 1.96176 A55 1.92140 0.00001 -0.00009 0.00006 -0.00003 1.92137 A56 1.94798 -0.00000 0.00007 -0.00002 0.00005 1.94803 A57 1.92963 0.00001 0.00002 -0.00000 0.00002 1.92965 A58 1.91078 -0.00000 0.00008 -0.00003 0.00005 1.91083 A59 2.07418 0.00001 0.00001 -0.00002 -0.00000 2.07418 A60 2.13271 -0.00001 0.00000 -0.00001 -0.00000 2.13271 A61 2.07613 0.00000 -0.00002 0.00002 0.00000 2.07613 A62 2.25180 0.00002 0.00001 0.00000 0.00002 2.25181 A63 1.83124 -0.00002 -0.00001 -0.00001 -0.00002 1.83121 A64 2.20013 -0.00000 0.00000 0.00001 0.00001 2.20014 A65 2.30697 -0.00001 -0.00003 0.00004 0.00001 2.30698 A66 1.94683 0.00001 0.00001 -0.00001 -0.00001 1.94682 A67 2.02937 0.00000 0.00002 -0.00002 -0.00000 2.02937 A68 1.99703 0.00000 -0.00000 -0.00003 -0.00003 1.99700 A69 2.10164 -0.00000 -0.00000 0.00003 0.00003 2.10167 A70 2.18449 -0.00000 0.00000 0.00000 0.00001 2.18450 A71 2.24868 0.00000 0.00001 -0.00002 -0.00001 2.24867 A72 2.01334 -0.00000 0.00000 0.00000 0.00000 2.01334 A73 2.02116 0.00000 -0.00001 0.00002 0.00001 2.02117 D1 -2.57473 -0.00003 0.00365 -0.00197 0.00168 -2.57305 D2 -0.73726 -0.00002 0.00348 -0.00193 0.00155 -0.73571 D3 1.53742 -0.00001 0.00350 -0.00188 0.00162 1.53904 D4 -2.00145 -0.00006 0.00362 -0.00166 0.00196 -1.99949 D5 2.43245 -0.00002 0.00361 -0.00157 0.00205 2.43449 D6 0.11355 -0.00006 0.00368 -0.00167 0.00201 0.11555 D7 0.68915 0.00003 -0.00347 0.00316 -0.00031 0.68883 D8 2.50543 -0.00000 -0.00332 0.00291 -0.00042 2.50501 D9 -1.49607 0.00002 -0.00340 0.00302 -0.00038 -1.49645 D10 -1.80250 0.00000 -0.00162 -0.00086 -0.00248 -1.80498 D11 2.62386 0.00002 -0.00144 -0.00076 -0.00220 2.62166 D12 0.38949 -0.00001 -0.00194 -0.00074 -0.00267 0.38682 D13 -0.93627 -0.00004 -0.00854 -0.00034 -0.00888 -0.94515 D14 0.92468 -0.00004 -0.00866 -0.00048 -0.00913 0.91555 D15 -3.11686 -0.00004 -0.00844 -0.00046 -0.00890 -3.12576 D16 -1.04817 -0.00002 0.00632 0.00228 0.00860 -1.03957 D17 -2.98370 -0.00003 0.00588 0.00216 0.00803 -2.97567 D18 1.11565 -0.00001 0.00636 0.00219 0.00855 1.12420 D19 1.30799 -0.00016 -0.01031 -0.00017 -0.01048 1.29751 D20 -0.81998 -0.00009 -0.01084 -0.00008 -0.01093 -0.83090 D21 -2.88164 -0.00010 -0.01040 -0.00015 -0.01055 -2.89219 D22 -1.12452 0.00001 -0.00146 0.00199 0.00054 -1.12399 D23 -3.06318 0.00001 -0.00146 0.00205 0.00058 -3.06260 D24 1.07234 0.00002 -0.00152 0.00212 0.00060 1.07295 D25 -2.32733 -0.00004 -0.00127 0.00003 -0.00124 -2.32857 D26 -0.15390 -0.00001 -0.00133 0.00002 -0.00131 -0.15521 D27 1.94376 -0.00002 -0.00135 0.00005 -0.00129 1.94247 D28 1.91809 0.00003 0.00128 -0.00011 0.00118 1.91927 D29 -0.22986 0.00000 0.00120 -0.00008 0.00112 -0.22874 D30 -2.28370 0.00001 0.00146 -0.00023 0.00124 -2.28246 D31 -0.19552 -0.00000 -0.00141 -0.00027 -0.00168 -0.19719 D32 2.96614 -0.00000 -0.00115 -0.00038 -0.00154 2.96460 D33 -2.95456 0.00000 0.00132 0.00042 0.00174 -2.95281 D34 0.20710 0.00000 0.00158 0.00031 0.00188 0.20898 D35 1.22135 0.00001 -0.00070 -0.00000 -0.00070 1.22066 D36 -0.87389 0.00000 -0.00059 0.00003 -0.00056 -0.87446 D37 -3.01507 -0.00000 -0.00049 -0.00008 -0.00057 -3.01564 D38 -1.79768 0.00001 -0.00103 0.00021 -0.00081 -1.79849 D39 2.39026 0.00000 -0.00092 0.00024 -0.00068 2.38958 D40 0.24908 -0.00000 -0.00081 0.00013 -0.00068 0.24840 D41 0.09058 0.00000 -0.00022 0.00018 -0.00004 0.09054 D42 -3.05734 0.00000 -0.00023 0.00011 -0.00012 -3.05746 D43 3.12835 0.00000 0.00006 -0.00000 0.00006 3.12841 D44 -0.01957 -0.00000 0.00005 -0.00007 -0.00002 -0.01959 D45 3.06441 0.00001 0.00026 -0.00016 0.00009 3.06450 D46 -0.08392 0.00000 0.00020 -0.00016 0.00004 -0.08387 D47 0.02155 0.00000 -0.00001 0.00002 0.00001 0.02156 D48 -3.12677 -0.00000 -0.00006 0.00002 -0.00004 -3.12681 D49 -3.13525 0.00000 0.00001 -0.00002 -0.00001 -3.13525 D50 -0.00049 0.00000 0.00007 -0.00009 -0.00002 -0.00052 D51 -0.01309 -0.00000 -0.00004 0.00004 0.00001 -0.01308 D52 3.13560 0.00000 0.00002 0.00004 0.00006 3.13566 D53 -3.11308 -0.00000 0.00029 -0.00002 0.00027 -3.11281 D54 0.00911 -0.00000 0.00005 0.00009 0.00014 0.00924 D55 -0.00310 0.00000 -0.00004 -0.00000 -0.00005 -0.00314 D56 3.14089 -0.00000 -0.00010 0.00005 -0.00004 3.14085 D57 3.13828 0.00000 0.00003 0.00001 0.00004 3.13832 D58 0.00425 0.00000 0.00005 0.00009 0.00014 0.00439 D59 -0.00358 -0.00000 -0.00001 -0.00008 -0.00009 -0.00367 D60 3.13561 -0.00000 0.00005 -0.00014 -0.00009 3.13551 D61 1.08711 -0.00002 -0.00017 -0.00034 -0.00051 1.08660 D62 -3.12214 0.00001 -0.00021 -0.00025 -0.00046 -3.12260 D63 -0.98039 -0.00000 -0.00028 -0.00031 -0.00059 -0.98098 D64 -3.07696 -0.00003 0.00018 -0.00035 -0.00017 -3.07712 D65 -1.00302 -0.00001 0.00014 -0.00026 -0.00012 -1.00314 D66 1.13873 -0.00002 0.00007 -0.00032 -0.00024 1.13849 D67 -0.93992 -0.00001 0.00023 -0.00037 -0.00014 -0.94007 D68 1.13402 0.00002 0.00019 -0.00028 -0.00010 1.13392 D69 -3.00742 0.00001 0.00012 -0.00034 -0.00022 -3.00764 D70 0.47397 0.00001 0.00091 0.00005 0.00096 0.47493 D71 2.56824 -0.00001 0.00093 0.00003 0.00095 2.56919 D72 -1.57992 -0.00000 0.00099 0.00003 0.00102 -1.57890 D73 2.60165 0.00002 0.00082 -0.00004 0.00077 2.60243 D74 -1.58727 0.00000 0.00084 -0.00007 0.00077 -1.58650 D75 0.54776 0.00001 0.00090 -0.00006 0.00084 0.54860 D76 -1.59524 0.00001 0.00074 0.00008 0.00082 -1.59442 D77 0.49902 0.00000 0.00076 0.00005 0.00082 0.49984 D78 2.63405 0.00000 0.00083 0.00005 0.00088 2.63494 D79 -1.47656 0.00002 -0.00055 0.00013 -0.00041 -1.47697 D80 0.51570 0.00001 -0.00057 0.00010 -0.00046 0.51523 D81 2.62225 0.00002 -0.00044 -0.00001 -0.00045 2.62180 D82 2.68059 -0.00003 -0.00046 0.00012 -0.00034 2.68025 D83 -1.61034 -0.00004 -0.00048 0.00009 -0.00039 -1.61073 D84 0.49621 -0.00003 -0.00035 -0.00002 -0.00037 0.49584 D85 0.54919 0.00001 -0.00062 0.00028 -0.00034 0.54885 D86 2.54145 -0.00001 -0.00064 0.00024 -0.00039 2.54105 D87 -1.63518 0.00000 -0.00051 0.00013 -0.00038 -1.63556 D88 1.46227 -0.00001 -0.00042 0.00008 -0.00034 1.46193 D89 -0.64151 0.00000 -0.00042 0.00009 -0.00034 -0.64184 D90 -2.77287 -0.00000 -0.00059 0.00014 -0.00044 -2.77332 D91 -0.58701 -0.00001 -0.00022 -0.00005 -0.00027 -0.58727 D92 -2.69079 0.00000 -0.00022 -0.00003 -0.00026 -2.69105 D93 1.46103 -0.00000 -0.00039 0.00002 -0.00037 1.46066 D94 -2.69026 -0.00002 -0.00039 0.00004 -0.00035 -2.69061 D95 1.48914 -0.00001 -0.00039 0.00005 -0.00034 1.48880 D96 -0.64223 -0.00001 -0.00055 0.00011 -0.00045 -0.64267 D97 -0.03546 0.00000 -0.00021 -0.00004 -0.00024 -0.03570 D98 3.11322 0.00000 -0.00026 0.00004 -0.00023 3.11300 D99 3.12621 0.00000 0.00005 -0.00015 -0.00010 3.12611 D100 -0.00828 -0.00000 -0.00001 -0.00008 -0.00009 -0.00837 D101 0.01311 -0.00000 -0.00007 0.00010 0.00003 0.01313 D102 -3.13414 -0.00000 -0.00003 0.00004 0.00002 -3.13412 D103 -3.13457 -0.00000 -0.00009 0.00004 -0.00005 -3.13462 D104 0.00137 -0.00000 -0.00004 -0.00002 -0.00006 0.00131 Item Value Threshold Converged? Maximum Force 0.000253 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.071303 0.010000 NO RMS Displacement 0.010242 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930659 0.000000 3 O 1.675933 1.618441 0.000000 4 O 1.592480 4.016027 2.515182 0.000000 5 O 1.588935 3.157426 2.556055 2.475408 0.000000 6 O 3.818086 1.593633 2.590593 5.042497 4.360321 7 O 4.075362 1.606530 2.504943 4.712681 4.301608 8 O 5.415520 7.108975 5.679915 4.883229 6.940582 9 O 3.917170 5.285329 3.794092 2.934671 5.221002 10 O 1.476219 3.679686 2.614413 2.610448 2.655891 11 O 3.203294 1.482558 2.578037 4.436276 2.704181 12 N 8.903349 9.890596 8.810051 7.448485 9.222236 13 N 5.944255 7.204405 5.813207 4.622751 6.976544 14 N 7.592681 8.362261 7.212007 6.274477 8.372916 15 N 7.433390 8.995594 7.736512 5.886052 7.704789 16 N 5.680904 7.594484 6.124239 4.097460 6.328964 17 C 2.641922 5.192173 3.596799 1.451311 3.744342 18 C 5.276827 6.678616 5.212816 4.146537 6.542490 19 C 3.292644 5.277949 3.691894 2.469141 4.714502 20 C 4.685403 6.756751 5.195460 3.848800 6.088458 21 C 5.592924 7.505030 5.937472 4.438042 6.875037 22 C 7.741851 8.971727 7.771474 6.238917 8.148881 23 C 6.064569 7.553623 6.153830 4.566174 6.844688 24 C 7.107554 8.251447 7.000962 5.650553 7.755091 25 C 6.922918 7.730634 6.512423 5.694359 7.904320 26 C 6.459428 8.334664 6.958161 4.877824 6.827872 27 H 2.158023 2.616967 2.570542 3.288914 0.992493 28 H 4.106931 2.172657 2.687102 4.474539 4.177254 29 H 4.127489 2.173752 2.768591 5.162114 4.931985 30 H 5.132474 6.801707 5.451412 4.876173 6.678940 31 H 9.360517 10.381525 9.344270 7.910376 9.528320 32 H 9.229666 9.961505 8.958350 7.839201 9.609162 33 H 2.806182 5.615128 4.094751 2.083658 3.827875 34 H 3.494532 5.953590 4.380786 2.021283 4.328791 35 H 5.923161 6.984576 5.632591 4.978707 7.271732 36 H 2.939087 4.664307 3.178716 2.687798 4.501771 37 H 4.865499 7.255929 5.686532 4.063772 6.160698 38 H 6.606740 8.436415 6.898334 5.513400 7.932371 39 H 5.708403 7.842828 6.244110 4.372557 6.813798 40 H 7.284277 7.826535 6.697642 6.216486 8.373763 41 H 6.517898 8.623802 7.246470 4.976107 6.737074 6 7 8 9 10 6 O 0.000000 7 O 2.479717 0.000000 8 O 7.104761 7.604729 0.000000 9 O 5.837583 5.391930 3.061151 0.000000 10 O 4.011226 5.017829 4.962381 4.372904 0.000000 11 O 2.572911 2.656963 8.137668 6.337759 3.968558 12 N 11.064809 9.286535 8.926648 6.568080 9.995620 13 N 7.923087 6.955843 4.400832 2.358821 6.587633 14 N 9.210177 7.725425 6.585503 4.367719 8.477301 15 N 10.219871 8.760325 7.747214 5.560005 8.434669 16 N 8.617466 7.627591 5.387212 3.464030 6.438028 17 C 5.963881 5.873536 3.764233 2.441721 2.989975 18 C 7.182167 6.659649 2.974650 1.424001 5.644367 19 C 5.737869 5.796088 2.456450 1.434274 3.370753 20 C 7.061386 7.277708 1.424193 2.378001 4.464265 21 C 7.963846 7.753242 2.372923 2.377078 5.685504 22 C 10.119065 8.530866 7.692559 5.381058 8.766254 23 C 8.491766 7.346685 5.310493 3.144634 6.860311 24 C 9.249077 7.798451 6.535385 4.245622 8.035213 25 C 8.415126 7.202145 5.394497 3.357269 7.652643 26 C 9.502226 8.312854 6.702728 4.713855 7.340673 27 H 3.826239 3.839310 7.561692 5.816329 3.089424 28 H 3.360709 0.972619 7.742403 5.240649 5.263187 29 H 0.972231 2.622364 6.608607 5.441416 4.261950 30 H 6.656255 7.458280 0.970462 3.513557 4.448631 31 H 11.638054 9.799335 9.727062 7.335417 10.501474 32 H 11.074028 9.216635 9.117314 6.715340 10.332514 33 H 6.273238 6.525672 3.913252 3.381310 2.704188 34 H 6.863616 6.466000 4.226999 2.669665 4.022993 35 H 7.294737 6.851426 2.970796 2.058028 6.192681 36 H 4.889019 5.326147 2.542355 2.052771 2.735093 37 H 7.591633 7.945980 2.086562 3.302963 4.481062 38 H 8.780155 8.644439 2.484602 3.283205 6.586246 39 H 8.476565 8.116541 3.303215 2.885489 5.921783 40 H 8.331685 7.220866 5.348153 3.610622 7.917802 41 H 9.831750 8.761665 7.094358 5.315808 7.346157 11 12 13 14 15 11 O 0.000000 12 N 10.516341 0.000000 13 N 8.207867 4.629257 0.000000 14 N 9.340320 3.065252 2.264669 0.000000 15 N 9.467581 2.325427 4.045289 3.715683 0.000000 16 N 8.211091 4.173352 2.463565 3.592734 2.415754 17 C 5.742877 7.378255 4.060011 6.032400 5.684046 18 C 7.748989 6.057014 1.454417 3.646594 5.211709 19 C 6.162855 7.564926 3.478298 5.630620 6.194750 20 C 7.644729 7.936863 3.666769 5.930757 6.537424 21 C 8.444930 6.727211 2.513542 4.703804 5.506593 22 C 9.608495 1.355488 3.528229 2.555495 1.345578 23 C 8.359501 3.651920 1.386605 2.301207 2.682148 24 C 9.063198 2.421695 2.208377 1.384767 2.374458 25 C 8.819320 4.277277 1.385289 1.308175 4.431092 26 C 8.794769 3.541259 3.567626 4.026776 1.340318 27 H 1.814557 9.829507 7.627316 8.925674 8.454851 28 H 2.952218 8.502252 6.566719 7.163485 8.022661 29 H 3.418753 10.847960 7.496463 8.779745 10.114516 30 H 7.783120 9.691562 5.187567 7.383218 8.432508 31 H 10.889606 1.009359 5.509790 4.059636 2.503056 32 H 10.677305 1.008955 4.726457 2.783555 3.230467 33 H 6.005698 8.295703 5.015463 7.048800 6.454399 34 H 6.456190 6.504627 3.606085 5.453983 4.681134 35 H 8.186704 6.598486 2.043484 3.849188 6.059296 36 H 5.616110 8.481664 4.343025 6.419735 7.191747 37 H 7.981370 8.431683 4.473733 6.714374 6.800921 38 H 9.435084 7.167834 3.054586 5.035008 6.119382 39 H 8.643686 6.188019 2.606124 4.636554 4.719522 40 H 9.034763 5.189787 2.147350 2.125111 5.510197 41 H 8.927859 4.380671 4.489523 5.113929 2.056449 16 17 18 19 20 16 N 0.000000 17 C 3.514899 0.000000 18 C 3.149899 3.360235 0.000000 19 C 3.886776 1.526571 2.352886 0.000000 20 C 4.131941 2.562064 2.389062 1.544915 0.000000 21 C 3.222345 3.230882 1.537388 2.389257 1.524975 22 C 2.818846 6.068943 4.895318 6.286786 6.641336 23 C 1.342549 4.087640 2.564438 4.018374 4.288051 24 C 2.443022 5.378262 3.637812 5.298644 5.619881 25 C 3.524836 5.324111 2.521618 4.658169 4.889364 26 C 1.337959 4.507695 4.451666 5.119956 5.413311 27 H 7.158060 4.599491 7.189505 5.403745 6.826784 28 H 7.089672 5.697946 6.457832 5.758627 7.264475 29 H 8.450323 5.927577 6.708070 5.459394 6.705458 30 H 6.042880 3.860149 3.745212 2.652920 1.957697 31 H 4.713199 7.910639 6.906499 8.252503 8.663358 32 H 4.769748 7.814371 6.176287 7.844254 8.243826 33 H 4.290682 1.094388 4.205119 2.160712 2.789623 34 H 2.529894 1.091740 3.239231 2.169442 2.860392 35 H 4.160850 4.263099 1.096235 3.018996 2.910227 36 H 4.939595 2.149870 3.137818 1.096420 2.179416 37 H 4.405330 2.652788 3.349885 2.208700 1.099264 38 H 3.999901 4.279639 2.199149 3.339435 2.178417 39 H 2.437665 3.141587 2.170088 2.825239 2.165135 40 H 4.513184 5.852436 2.785518 4.946825 5.125821 41 H 2.059375 4.597212 5.178721 5.462056 5.726870 21 22 23 24 25 21 C 0.000000 22 C 5.476495 0.000000 23 C 3.153582 2.385773 0.000000 24 C 4.413229 1.410595 1.398455 0.000000 25 C 3.726628 3.512188 2.206313 2.116924 0.000000 26 C 4.518880 2.304627 2.217996 2.662280 4.354738 27 H 7.639303 8.819426 7.568885 8.403148 8.454414 28 H 7.591317 7.799828 6.815073 7.169914 6.778664 29 H 7.555816 9.911230 8.201375 8.939779 7.911539 30 H 3.222727 8.437894 6.055007 7.307484 6.191469 31 H 7.501977 2.034795 4.418408 3.312754 5.252337 32 H 7.012667 2.046300 3.999350 2.625845 4.083234 33 H 3.751360 6.967532 5.016230 6.344791 6.322877 34 H 3.034196 5.174395 3.323391 4.619106 4.912924 35 H 2.188541 5.560614 3.377773 4.202328 2.564130 36 H 3.293508 7.239064 5.001517 6.213969 5.382812 37 H 2.194317 7.099765 4.849345 6.230219 5.772615 38 H 1.092205 5.996029 3.799420 4.903459 4.031414 39 H 1.092035 4.891853 2.727943 4.044248 3.914114 40 H 4.073416 4.546397 3.234462 3.174242 1.083019 41 H 5.016017 3.266200 3.206868 3.749877 5.390826 26 27 28 29 30 26 C 0.000000 27 H 7.655297 0.000000 28 H 7.662732 3.818094 0.000000 29 H 9.416450 4.534413 3.513489 0.000000 30 H 7.338598 7.245871 7.695687 6.196338 0.000000 31 H 3.834766 10.135152 8.966516 11.488423 10.466424 32 H 4.344067 10.151670 8.447655 10.797632 9.894727 33 H 5.199997 4.714332 6.435027 6.314154 3.824313 34 H 3.457005 5.232336 6.144728 6.821745 4.524303 35 H 5.424809 7.831828 6.742063 6.693442 3.759883 36 H 6.146423 5.053706 5.465630 4.583753 2.372058 37 H 5.571512 6.968834 7.926750 7.337844 2.343324 38 H 5.225297 8.683305 8.519499 8.298871 3.429892 39 H 3.644464 7.655638 7.849102 8.166167 4.061871 40 H 5.418359 8.850678 6.904574 7.723898 6.126385 41 H 1.087942 7.615460 8.119303 9.833164 7.653939 31 32 33 34 35 31 H 0.000000 32 H 1.739710 0.000000 33 H 8.782418 8.789404 0.000000 34 H 6.994895 7.024226 1.796150 0.000000 35 H 7.514523 6.568921 5.058544 4.282618 0.000000 36 H 9.177276 8.700895 2.516581 3.061348 3.532721 37 H 9.081207 8.844794 2.471991 2.899122 3.959968 38 H 7.982038 7.400192 4.696785 4.091337 2.404901 39 H 6.875057 6.612062 3.628455 2.605447 3.044003 40 H 6.181757 4.853472 6.830595 5.606378 2.378477 41 H 4.483027 5.261356 5.100534 3.520323 6.211306 36 37 38 39 40 36 H 0.000000 37 H 2.772947 0.000000 38 H 4.104982 2.721028 0.000000 39 H 3.867761 2.415897 1.783546 0.000000 40 H 5.510422 6.107469 4.220801 4.506842 0.000000 41 H 6.470485 5.683918 5.746161 4.041443 6.438577 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.694281 0.158598 1.207013 2 15 0 4.175960 -1.365033 -0.810892 3 8 0 2.899574 -0.499019 -0.320778 4 8 0 1.111650 0.063842 1.356318 5 8 0 3.191661 -1.005318 2.167547 6 8 0 5.079015 -0.416395 -1.718770 7 8 0 3.517577 -2.333152 -1.910990 8 8 0 -0.276349 4.176590 -0.880798 9 8 0 -0.486954 1.122732 -0.865282 10 8 0 3.286560 1.506803 1.310809 11 8 0 4.913183 -1.975245 0.321416 12 7 0 -5.550379 -2.972991 -0.012963 13 7 0 -2.761705 0.552573 -1.119179 14 7 0 -4.104862 -1.076231 -1.938722 15 7 0 -4.454497 -1.821859 1.684549 16 7 0 -2.985137 0.053105 1.282854 17 6 0 0.308711 1.270012 1.438460 18 6 0 -1.783795 1.628123 -1.166219 19 6 0 0.180083 1.964646 0.085183 20 6 0 -0.648394 3.267022 0.150023 21 6 0 -2.053643 2.771746 -0.174821 22 6 0 -4.695160 -1.994325 0.371950 23 6 0 -3.236861 -0.147377 -0.020557 24 6 0 -4.068367 -1.136243 -0.555738 25 6 0 -3.313936 -0.074133 -2.224306 26 6 0 -3.632963 -0.828866 2.052649 27 1 0 3.991904 -1.461337 1.797818 28 1 0 2.813206 -2.891986 -1.540108 29 1 0 4.593968 -0.004281 -2.453701 30 1 0 0.643285 4.446740 -0.728845 31 1 0 -5.841341 -3.647215 0.679546 32 1 0 -5.610268 -3.216836 -0.990176 33 1 0 0.760103 1.951056 2.166546 34 1 0 -0.664955 0.924237 1.791037 35 1 0 -1.790944 1.988568 -2.201477 36 1 0 1.183016 2.176310 -0.303997 37 1 0 -0.590094 3.747616 1.136945 38 1 0 -2.668614 3.562877 -0.609372 39 1 0 -2.540343 2.383373 0.722302 40 1 0 -3.086353 0.275641 -3.223704 41 1 0 -3.471510 -0.730747 3.124061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635362 0.0966222 0.0870173 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.3077031143 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74596563 A.U. after 10 cycles Convg = 0.6624D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000147460 RMS 0.000016773 Step number 57 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 2.95D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00068 0.00212 0.00255 0.00325 0.00399 Eigenvalues --- 0.00421 0.00477 0.00624 0.00966 0.01151 Eigenvalues --- 0.01454 0.02027 0.02181 0.02219 0.02251 Eigenvalues --- 0.02343 0.02400 0.02411 0.02888 0.03061 Eigenvalues --- 0.03316 0.03339 0.03728 0.04209 0.04382 Eigenvalues --- 0.04893 0.05002 0.05201 0.05354 0.05437 Eigenvalues --- 0.05648 0.05940 0.06006 0.06303 0.06681 Eigenvalues --- 0.06989 0.07566 0.08068 0.09341 0.11656 Eigenvalues --- 0.11779 0.13259 0.14187 0.14694 0.15045 Eigenvalues --- 0.15470 0.15640 0.15912 0.15966 0.16000 Eigenvalues --- 0.16003 0.16050 0.16213 0.16313 0.16695 Eigenvalues --- 0.16824 0.17412 0.18491 0.19795 0.20088 Eigenvalues --- 0.21179 0.21771 0.23200 0.23613 0.23815 Eigenvalues --- 0.24139 0.24355 0.24875 0.24937 0.25028 Eigenvalues --- 0.25128 0.25486 0.25942 0.27601 0.28046 Eigenvalues --- 0.29353 0.31813 0.33882 0.34173 0.34250 Eigenvalues --- 0.34269 0.34411 0.34551 0.34556 0.36386 Eigenvalues --- 0.37882 0.39646 0.39872 0.41750 0.42366 Eigenvalues --- 0.43346 0.44041 0.44451 0.48656 0.50346 Eigenvalues --- 0.50781 0.51101 0.51563 0.52134 0.53269 Eigenvalues --- 0.53549 0.56132 0.56424 0.59195 0.61101 Eigenvalues --- 0.61928 0.63804 0.74138 0.76230 0.77269 Eigenvalues --- 0.77681 0.85385 0.89960 0.97823 0.99639 Eigenvalues --- 1.00775 1.060441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.294 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.35591 -0.90122 -0.97010 0.58768 -0.07427 DIIS coeff's: -0.35245 0.30488 0.49271 -1.10522 0.58018 DIIS coeff's: 0.03117 0.21135 -0.16245 -0.20962 0.23362 DIIS coeff's: 0.03828 -0.05410 -0.00780 -0.02792 0.02133 DIIS coeff's: -0.00486 0.02211 -0.00919 Cosine: 0.784 > 0.500 Length: 1.852 GDIIS step was calculated using 23 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.00355250 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16705 0.00015 0.00089 0.00011 0.00099 3.16805 R2 3.00935 -0.00004 -0.00015 -0.00003 -0.00018 3.00917 R3 3.00265 0.00000 -0.00017 0.00004 -0.00013 3.00252 R4 2.78965 0.00000 0.00007 -0.00002 0.00005 2.78970 R5 3.05841 -0.00000 -0.00017 -0.00000 -0.00018 3.05823 R6 3.01153 -0.00002 0.00010 -0.00001 0.00009 3.01162 R7 3.03590 -0.00002 -0.00020 0.00004 -0.00016 3.03574 R8 2.80163 0.00001 0.00009 0.00001 0.00010 2.80173 R9 2.74258 -0.00009 0.00002 -0.00010 -0.00008 2.74250 R10 1.87554 0.00004 0.00020 -0.00000 0.00019 1.87573 R11 1.83725 -0.00000 -0.00002 -0.00000 -0.00002 1.83723 R12 1.83798 0.00000 -0.00004 0.00002 -0.00002 1.83797 R13 2.69133 0.00001 -0.00001 0.00003 0.00003 2.69136 R14 1.83391 0.00000 -0.00000 0.00001 0.00001 1.83391 R15 2.69097 0.00007 0.00025 0.00008 0.00033 2.69130 R16 2.71039 -0.00005 -0.00043 0.00004 -0.00039 2.71000 R17 2.56150 0.00001 0.00004 -0.00004 -0.00000 2.56150 R18 1.90741 0.00000 -0.00004 0.00002 -0.00002 1.90740 R19 1.90665 0.00000 -0.00003 0.00002 -0.00001 1.90664 R20 2.74845 -0.00005 -0.00016 -0.00006 -0.00022 2.74823 R21 2.62030 0.00001 -0.00000 0.00002 0.00002 2.62032 R22 2.61782 0.00001 -0.00004 0.00003 -0.00001 2.61781 R23 2.61683 -0.00000 -0.00002 0.00000 -0.00001 2.61682 R24 2.47209 -0.00001 0.00001 -0.00001 -0.00000 2.47209 R25 2.54277 -0.00001 -0.00003 0.00002 -0.00001 2.54276 R26 2.53283 0.00000 0.00002 -0.00001 0.00001 2.53284 R27 2.53705 -0.00001 -0.00004 0.00002 -0.00002 2.53703 R28 2.52838 -0.00000 -0.00001 0.00000 -0.00001 2.52837 R29 2.88480 0.00002 0.00011 0.00002 0.00014 2.88494 R30 2.06809 0.00000 -0.00003 0.00003 0.00000 2.06810 R31 2.06309 0.00000 0.00003 -0.00002 0.00001 2.06310 R32 2.90524 -0.00002 -0.00005 -0.00002 -0.00007 2.90517 R33 2.07158 -0.00000 -0.00002 -0.00001 -0.00002 2.07156 R34 2.91947 -0.00000 0.00002 -0.00005 -0.00002 2.91944 R35 2.07193 0.00001 0.00007 -0.00001 0.00007 2.07200 R36 2.88178 0.00000 -0.00001 0.00000 -0.00001 2.88177 R37 2.07731 0.00000 -0.00000 0.00001 0.00000 2.07731 R38 2.06397 0.00000 0.00002 -0.00001 0.00001 2.06398 R39 2.06365 0.00000 -0.00000 0.00001 0.00000 2.06365 R40 2.66564 -0.00000 0.00000 0.00000 0.00000 2.66564 R41 2.64270 0.00000 0.00003 -0.00002 0.00001 2.64271 R42 2.04661 0.00000 -0.00002 0.00001 -0.00000 2.04661 R43 2.05591 0.00000 -0.00003 0.00002 -0.00000 2.05591 A1 1.75571 -0.00001 -0.00042 0.00013 -0.00029 1.75542 A2 1.79805 -0.00001 -0.00025 -0.00004 -0.00029 1.79776 A3 1.95337 0.00000 0.00014 -0.00008 0.00005 1.95343 A4 1.78322 0.00000 0.00038 -0.00003 0.00035 1.78357 A5 2.03363 -0.00000 0.00012 0.00001 0.00013 2.03375 A6 2.09543 0.00001 -0.00005 0.00002 -0.00003 2.09540 A7 1.87643 0.00001 -0.00018 -0.00001 -0.00019 1.87624 A8 1.77892 -0.00000 0.00035 0.00001 0.00036 1.77928 A9 1.96180 0.00000 0.00001 -0.00002 -0.00000 1.96180 A10 1.77301 -0.00001 0.00003 0.00007 0.00009 1.77310 A11 1.98049 -0.00001 0.00025 -0.00005 0.00020 1.98069 A12 2.07002 0.00001 -0.00045 0.00001 -0.00044 2.06959 A13 2.19276 0.00000 -0.00135 -0.00008 -0.00143 2.19133 A14 2.10097 -0.00001 0.00003 -0.00003 -0.00000 2.10097 A15 1.94310 -0.00003 -0.00052 -0.00009 -0.00062 1.94248 A16 1.98259 0.00001 -0.00003 -0.00000 -0.00004 1.98256 A17 1.96266 0.00002 0.00006 0.00014 0.00020 1.96286 A18 1.88810 -0.00001 -0.00000 -0.00001 -0.00001 1.88808 A19 1.93398 -0.00000 0.00001 -0.00002 -0.00002 1.93397 A20 2.05932 0.00000 0.00013 0.00002 0.00013 2.05945 A21 2.07942 -0.00000 0.00006 0.00007 0.00011 2.07954 A22 2.07825 0.00000 0.00016 0.00003 0.00017 2.07843 A23 2.25149 0.00001 0.00002 -0.00004 -0.00001 2.25148 A24 2.18558 -0.00001 -0.00004 0.00004 0.00000 2.18559 A25 1.84118 -0.00000 0.00002 -0.00002 0.00001 1.84119 A26 1.80831 -0.00000 0.00002 -0.00002 -0.00001 1.80830 A27 2.06291 0.00000 -0.00001 0.00001 -0.00000 2.06291 A28 1.94911 -0.00000 0.00001 -0.00002 -0.00001 1.94911 A29 1.95478 -0.00001 -0.00005 0.00001 -0.00004 1.95474 A30 1.90356 0.00001 0.00008 0.00006 0.00015 1.90370 A31 1.82190 -0.00000 0.00008 -0.00010 -0.00001 1.82188 A32 1.91915 -0.00001 0.00003 -0.00003 -0.00000 1.91915 A33 1.93399 0.00001 0.00002 -0.00002 0.00000 1.93399 A34 1.92847 -0.00001 -0.00018 0.00008 -0.00009 1.92837 A35 1.92095 -0.00000 -0.00016 0.00004 -0.00012 1.92083 A36 1.86249 -0.00001 -0.00010 -0.00003 -0.00013 1.86236 A37 1.89886 0.00000 -0.00006 0.00000 -0.00006 1.89880 A38 1.99459 0.00002 0.00019 -0.00002 0.00017 1.99477 A39 1.84347 -0.00000 0.00016 0.00001 0.00017 1.84364 A40 1.94256 -0.00000 -0.00005 0.00000 -0.00004 1.94252 A41 1.93857 0.00001 -0.00002 0.00007 0.00005 1.93862 A42 1.84757 0.00001 0.00014 -0.00003 0.00011 1.84769 A43 1.87917 -0.00000 0.00032 -0.00006 0.00027 1.87944 A44 1.97314 -0.00001 -0.00017 -0.00004 -0.00020 1.97293 A45 1.90226 -0.00001 -0.00025 0.00002 -0.00023 1.90203 A46 1.92058 0.00000 0.00001 0.00003 0.00004 1.92062 A47 1.94757 -0.00000 0.00003 0.00006 0.00008 1.94766 A48 1.86917 -0.00001 -0.00002 -0.00003 -0.00006 1.86911 A49 1.93558 0.00000 -0.00006 0.00001 -0.00006 1.93553 A50 1.78383 0.00001 -0.00003 -0.00003 -0.00006 1.78377 A51 1.95821 -0.00000 0.00006 0.00001 0.00007 1.95829 A52 1.96287 -0.00000 0.00002 -0.00001 0.00001 1.96289 A53 1.78976 -0.00000 -0.00003 0.00001 -0.00002 1.78974 A54 1.96176 -0.00000 -0.00002 -0.00003 -0.00004 1.96172 A55 1.92137 0.00000 0.00001 0.00002 0.00003 1.92140 A56 1.94803 0.00000 0.00007 -0.00004 0.00002 1.94806 A57 1.92965 0.00000 -0.00000 0.00006 0.00006 1.92970 A58 1.91083 -0.00000 -0.00003 -0.00001 -0.00004 1.91079 A59 2.07418 0.00000 0.00000 0.00001 0.00001 2.07419 A60 2.13271 -0.00000 -0.00003 -0.00000 -0.00003 2.13268 A61 2.07613 0.00000 0.00003 -0.00001 0.00002 2.07614 A62 2.25181 0.00000 0.00001 -0.00001 -0.00000 2.25181 A63 1.83121 -0.00000 -0.00002 -0.00001 -0.00002 1.83119 A64 2.20014 0.00000 0.00001 0.00002 0.00003 2.20017 A65 2.30698 -0.00000 0.00004 -0.00003 0.00001 2.30699 A66 1.94682 0.00000 -0.00001 0.00003 0.00002 1.94684 A67 2.02937 -0.00000 -0.00003 -0.00000 -0.00003 2.02933 A68 1.99700 0.00000 -0.00001 0.00002 0.00000 1.99700 A69 2.10167 -0.00000 0.00007 -0.00005 0.00002 2.10169 A70 2.18450 -0.00000 -0.00005 0.00003 -0.00002 2.18448 A71 2.24867 0.00000 -0.00001 0.00000 -0.00000 2.24867 A72 2.01334 -0.00000 -0.00000 0.00000 -0.00000 2.01334 A73 2.02117 -0.00000 0.00001 -0.00000 0.00001 2.02118 D1 -2.57305 -0.00004 -0.00428 -0.00024 -0.00452 -2.57757 D2 -0.73571 -0.00004 -0.00407 -0.00024 -0.00431 -0.74002 D3 1.53904 -0.00003 -0.00423 -0.00030 -0.00453 1.53452 D4 -1.99949 -0.00001 -0.00247 -0.00024 -0.00271 -2.00219 D5 2.43449 0.00000 -0.00218 -0.00023 -0.00241 2.43208 D6 0.11555 -0.00001 -0.00254 -0.00024 -0.00277 0.11278 D7 0.68883 0.00002 0.00257 0.00024 0.00280 0.69164 D8 2.50501 0.00001 0.00216 0.00036 0.00252 2.50752 D9 -1.49645 0.00001 0.00264 0.00037 0.00300 -1.49344 D10 -1.80498 0.00001 0.00227 0.00010 0.00237 -1.80262 D11 2.62166 0.00001 0.00217 0.00003 0.00219 2.62385 D12 0.38682 0.00000 0.00247 0.00001 0.00248 0.38930 D13 -0.94515 -0.00003 0.00506 -0.00127 0.00379 -0.94136 D14 0.91555 -0.00003 0.00540 -0.00124 0.00415 0.91970 D15 -3.12576 -0.00003 0.00501 -0.00121 0.00380 -3.12196 D16 -1.03957 -0.00003 -0.00685 0.00001 -0.00684 -1.04641 D17 -2.97567 -0.00003 -0.00677 0.00000 -0.00676 -2.98243 D18 1.12420 -0.00002 -0.00683 0.00001 -0.00682 1.11737 D19 1.29751 -0.00002 0.00045 0.00013 0.00058 1.29809 D20 -0.83090 -0.00001 0.00038 0.00013 0.00051 -0.83040 D21 -2.89219 -0.00001 0.00050 0.00005 0.00055 -2.89164 D22 -1.12399 0.00002 0.00293 0.00035 0.00328 -1.12070 D23 -3.06260 0.00001 0.00296 0.00038 0.00335 -3.05926 D24 1.07295 0.00002 0.00299 0.00041 0.00340 1.07635 D25 -2.32857 -0.00001 -0.00054 0.00016 -0.00038 -2.32895 D26 -0.15521 -0.00000 -0.00047 0.00014 -0.00033 -0.15554 D27 1.94247 -0.00001 -0.00061 0.00013 -0.00048 1.94199 D28 1.91927 0.00000 0.00030 -0.00025 0.00005 1.91932 D29 -0.22874 0.00000 0.00043 -0.00023 0.00020 -0.22854 D30 -2.28246 -0.00000 0.00019 -0.00022 -0.00003 -2.28250 D31 -0.19719 0.00000 0.00050 0.00003 0.00054 -0.19666 D32 2.96460 0.00000 0.00038 0.00017 0.00055 2.96515 D33 -2.95281 -0.00001 -0.00038 -0.00029 -0.00067 -2.95348 D34 0.20898 -0.00001 -0.00051 -0.00015 -0.00066 0.20832 D35 1.22066 0.00000 0.00016 0.00007 0.00023 1.22089 D36 -0.87446 0.00001 0.00027 0.00009 0.00037 -0.87409 D37 -3.01564 0.00000 0.00010 0.00009 0.00019 -3.01545 D38 -1.79849 0.00000 0.00001 0.00025 0.00026 -1.79823 D39 2.38958 0.00001 0.00013 0.00028 0.00040 2.38998 D40 0.24840 0.00000 -0.00005 0.00028 0.00023 0.24862 D41 0.09054 -0.00000 -0.00020 0.00008 -0.00013 0.09041 D42 -3.05746 0.00000 -0.00007 0.00005 -0.00002 -3.05749 D43 3.12841 -0.00000 -0.00009 -0.00007 -0.00016 3.12825 D44 -0.01959 -0.00000 0.00005 -0.00010 -0.00005 -0.01964 D45 3.06450 0.00000 0.00010 -0.00003 0.00007 3.06457 D46 -0.08387 -0.00000 0.00015 -0.00014 0.00000 -0.08387 D47 0.02156 0.00000 -0.00002 0.00012 0.00009 0.02166 D48 -3.12681 -0.00000 0.00002 0.00001 0.00003 -3.12678 D49 -3.13525 0.00000 -0.00002 0.00008 0.00006 -3.13519 D50 -0.00052 0.00000 0.00005 0.00000 0.00005 -0.00046 D51 -0.01308 -0.00000 -0.00002 -0.00007 -0.00009 -0.01317 D52 3.13566 0.00000 -0.00006 0.00004 -0.00002 3.13564 D53 -3.11281 0.00000 -0.00012 0.00007 -0.00005 -3.11286 D54 0.00924 -0.00000 0.00001 -0.00007 -0.00006 0.00918 D55 -0.00314 0.00000 0.00007 -0.00003 0.00003 -0.00311 D56 3.14085 -0.00000 0.00008 -0.00008 -0.00000 3.14085 D57 3.13832 0.00000 0.00010 -0.00009 0.00001 3.13833 D58 0.00439 -0.00000 -0.00006 -0.00005 -0.00012 0.00428 D59 -0.00367 0.00000 -0.00004 0.00009 0.00005 -0.00362 D60 3.13551 0.00000 -0.00005 0.00014 0.00009 3.13560 D61 1.08660 -0.00000 0.00074 -0.00013 0.00061 1.08721 D62 -3.12260 0.00000 0.00079 -0.00014 0.00065 -3.12195 D63 -0.98098 -0.00000 0.00051 -0.00011 0.00040 -0.98058 D64 -3.07712 0.00000 0.00084 -0.00007 0.00077 -3.07635 D65 -1.00314 0.00001 0.00089 -0.00008 0.00081 -1.00233 D66 1.13849 -0.00000 0.00061 -0.00006 0.00056 1.13904 D67 -0.94007 -0.00000 0.00065 -0.00000 0.00065 -0.93941 D68 1.13392 0.00000 0.00071 -0.00001 0.00069 1.13461 D69 -3.00764 -0.00000 0.00042 0.00001 0.00044 -3.00720 D70 0.47493 -0.00000 0.00030 0.00001 0.00030 0.47523 D71 2.56919 -0.00000 0.00035 -0.00005 0.00030 2.56949 D72 -1.57890 -0.00000 0.00031 -0.00007 0.00024 -1.57866 D73 2.60243 -0.00000 0.00015 0.00002 0.00017 2.60260 D74 -1.58650 -0.00000 0.00021 -0.00004 0.00017 -1.58633 D75 0.54860 -0.00000 0.00016 -0.00006 0.00010 0.54871 D76 -1.59442 0.00000 0.00046 0.00002 0.00048 -1.59394 D77 0.49984 0.00001 0.00051 -0.00004 0.00047 0.50031 D78 2.63494 0.00000 0.00047 -0.00006 0.00041 2.63535 D79 -1.47697 0.00000 -0.00018 0.00025 0.00007 -1.47689 D80 0.51523 -0.00000 -0.00021 0.00022 0.00001 0.51524 D81 2.62180 0.00000 -0.00017 0.00019 0.00003 2.62183 D82 2.68025 -0.00001 -0.00015 0.00020 0.00006 2.68031 D83 -1.61073 -0.00001 -0.00018 0.00017 -0.00001 -1.61074 D84 0.49584 -0.00000 -0.00014 0.00014 0.00001 0.49585 D85 0.54885 0.00001 0.00028 0.00019 0.00047 0.54931 D86 2.54105 0.00000 0.00025 0.00015 0.00040 2.54145 D87 -1.63556 0.00001 0.00029 0.00013 0.00042 -1.63515 D88 1.46193 0.00000 -0.00002 -0.00012 -0.00014 1.46179 D89 -0.64184 0.00000 -0.00002 -0.00007 -0.00009 -0.64193 D90 -2.77332 0.00000 -0.00002 -0.00007 -0.00009 -2.77341 D91 -0.58727 -0.00000 -0.00003 -0.00015 -0.00018 -0.58745 D92 -2.69105 0.00000 -0.00003 -0.00010 -0.00013 -2.69117 D93 1.46066 -0.00000 -0.00003 -0.00010 -0.00013 1.46053 D94 -2.69061 -0.00000 -0.00010 -0.00014 -0.00024 -2.69085 D95 1.48880 -0.00000 -0.00010 -0.00009 -0.00018 1.48862 D96 -0.64267 -0.00000 -0.00010 -0.00009 -0.00019 -0.64286 D97 -0.03570 -0.00000 0.00011 -0.00013 -0.00002 -0.03572 D98 3.11300 -0.00000 0.00004 -0.00004 -0.00001 3.11299 D99 3.12611 0.00000 -0.00002 0.00001 -0.00001 3.12611 D100 -0.00837 -0.00000 -0.00009 0.00009 0.00000 -0.00837 D101 0.01313 -0.00000 -0.00007 0.00007 0.00000 0.01314 D102 -3.13412 -0.00000 -0.00000 -0.00000 -0.00001 -3.13413 D103 -3.13462 0.00000 0.00007 0.00004 0.00010 -3.13452 D104 0.00131 0.00000 0.00013 -0.00003 0.00010 0.00140 Item Value Threshold Converged? Maximum Force 0.000147 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.032013 0.010000 NO RMS Displacement 0.003551 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929974 0.000000 3 O 1.676460 1.618348 0.000000 4 O 1.592382 4.016737 2.515216 0.000000 5 O 1.588865 3.157614 2.556127 2.475628 0.000000 6 O 3.816101 1.593683 2.590373 5.040943 4.360276 7 O 4.076168 1.606447 2.505174 4.715935 4.301957 8 O 5.415547 7.111329 5.683480 4.883173 6.940177 9 O 3.918005 5.289878 3.797275 2.934944 5.222532 10 O 1.476245 3.676768 2.614930 2.610488 2.655828 11 O 3.202206 1.482611 2.577998 4.437229 2.704414 12 N 8.904714 9.896603 8.811059 7.449547 9.225372 13 N 5.945335 7.210133 5.815942 4.623504 6.978700 14 N 7.593946 8.368956 7.214073 6.275294 8.375971 15 N 7.434657 9.000387 7.737491 5.887249 7.707110 16 N 5.681935 7.598701 6.125954 4.098542 6.330450 17 C 2.641799 5.193219 3.598188 1.451268 3.743671 18 C 5.277716 6.683702 5.216188 4.147066 6.544008 19 C 3.292871 5.280232 3.694676 2.469133 4.714613 20 C 4.685190 6.758780 5.198313 3.848658 6.087719 21 C 5.593046 7.508478 5.940378 4.438120 6.875017 22 C 7.743172 8.977385 7.772705 6.240012 8.151680 23 C 6.065757 7.558985 6.155944 4.567185 6.846885 24 C 7.108847 8.257468 7.002745 5.651552 7.757878 25 C 6.924016 7.737128 6.514950 5.694991 7.906991 26 C 6.460545 8.338775 6.959316 4.879007 6.829554 27 H 2.157616 2.617391 2.570908 3.289575 0.992595 28 H 4.111307 2.172708 2.690691 4.483279 4.178334 29 H 4.123600 2.173766 2.766789 5.158271 4.930306 30 H 5.130634 6.800540 5.452441 4.874557 6.676644 31 H 9.362212 10.387622 9.345296 7.911765 9.531805 32 H 9.231386 9.968415 8.959820 7.840481 9.612971 33 H 2.806025 5.615208 4.096326 2.083727 3.826320 34 H 3.494346 5.954965 4.381601 2.021239 4.328139 35 H 5.923973 6.990121 5.636271 4.979072 7.273393 36 H 2.939063 4.665858 3.181765 2.687430 4.501644 37 H 4.864809 7.256745 5.688809 4.063482 6.158941 38 H 6.606872 8.440137 6.901557 5.513477 7.932295 39 H 5.708288 7.845800 6.246327 4.372545 6.813366 40 H 7.285272 7.833238 6.700400 6.216934 8.376428 41 H 6.518918 8.627090 7.247349 4.977315 6.738215 6 7 8 9 10 6 O 0.000000 7 O 2.479781 0.000000 8 O 7.103412 7.612678 0.000000 9 O 5.838454 5.401804 3.061158 0.000000 10 O 4.006158 5.016778 4.960626 4.372016 0.000000 11 O 2.573167 2.656593 8.138134 6.341982 3.964583 12 N 11.067892 9.296874 8.926467 6.567924 9.996200 13 N 7.925070 6.967571 4.400579 2.358771 6.587125 14 N 9.213354 7.737929 6.585196 4.367550 8.476974 15 N 10.221837 8.769137 7.747186 5.559952 8.435681 16 N 8.618503 7.636494 5.387234 3.464044 6.438611 17 C 5.962157 5.878314 3.764244 2.441660 2.989859 18 C 7.183443 6.670788 2.974468 1.424177 5.643487 19 C 5.736718 5.803025 2.456521 1.434069 3.369720 20 C 7.059831 7.285134 1.424208 2.377931 4.462762 21 C 7.963596 7.762638 2.372880 2.377067 5.684294 22 C 10.121660 8.541068 7.692424 5.380945 8.766842 23 C 8.493652 7.357369 5.310369 3.144608 6.860447 24 C 9.251713 7.809734 6.535192 4.245506 8.035362 25 C 8.417907 7.214899 5.394143 3.357084 7.651906 26 C 9.503471 8.321070 6.702767 4.713848 7.341699 27 H 3.826802 3.839425 7.561579 5.819045 3.087834 28 H 3.361287 0.972611 7.758384 5.259073 5.266187 29 H 0.972220 2.624204 6.605687 5.440041 4.255040 30 H 6.651397 7.461987 0.970465 3.511556 4.445377 31 H 11.641446 9.809241 9.727000 7.335457 10.502600 32 H 11.077932 9.228104 9.117090 6.715315 10.333135 33 H 6.270867 6.529211 3.913004 3.381187 2.704750 34 H 6.862249 6.471262 4.227191 2.669403 4.023073 35 H 7.296380 6.863476 2.970213 2.058127 6.191284 36 H 4.887210 5.331969 2.542630 2.052815 2.733353 37 H 7.589062 7.951956 2.086538 3.302900 4.479586 38 H 8.780101 8.654500 2.484590 3.283285 6.584886 39 H 8.476023 8.125198 3.303226 2.885364 5.920823 40 H 8.334654 7.234143 5.347727 3.610419 7.916651 41 H 9.832474 8.768578 7.094490 5.315851 7.347571 11 12 13 14 15 11 O 0.000000 12 N 10.524811 0.000000 13 N 8.214046 4.629231 0.000000 14 N 9.348603 3.065230 2.264669 0.000000 15 N 9.474128 2.325428 4.045277 3.715683 0.000000 16 N 8.215930 4.173346 2.463561 3.592742 2.415752 17 C 5.743197 7.378606 4.060192 6.032570 5.684555 18 C 7.753704 6.056871 1.454299 3.646482 5.211591 19 C 6.164140 7.564913 3.478206 5.630440 6.194939 20 C 7.645185 7.936940 3.666741 5.930733 6.537586 21 C 8.447338 6.727192 2.513551 4.703886 5.506480 22 C 9.616129 1.355486 3.528215 2.555497 1.345571 23 C 8.365741 3.651898 1.386614 2.301223 2.682128 24 C 9.070780 2.421677 2.208369 1.384760 2.374465 25 C 8.826773 4.277251 1.385286 1.308174 4.431082 26 C 8.800005 3.541264 3.567616 4.026783 1.340324 27 H 1.814846 9.834850 7.631126 8.930896 8.458890 28 H 2.949474 8.518954 6.587400 7.184332 8.037824 29 H 3.418917 10.848630 7.496247 8.780715 10.114026 30 H 7.780080 9.690394 5.186075 7.381473 8.431955 31 H 10.898421 1.009350 5.509853 4.059676 2.503138 32 H 10.686887 1.008950 4.726467 2.783530 3.230544 33 H 6.004351 8.295876 5.015339 7.048750 6.454695 34 H 6.457226 6.504810 3.606177 5.454032 4.681485 35 H 8.191767 6.598495 2.043499 3.849256 6.059276 36 H 5.616336 8.481681 4.343057 6.419622 7.191969 37 H 7.980251 8.432031 4.473857 6.714556 6.801349 38 H 9.437550 7.167666 3.054511 5.035045 6.119044 39 H 8.645802 6.188157 2.606282 4.636831 4.719470 40 H 9.042256 5.189750 2.147358 2.125095 5.510183 41 H 8.932043 4.380674 4.489517 5.113935 2.056451 16 17 18 19 20 16 N 0.000000 17 C 3.515409 0.000000 18 C 3.149804 3.360331 0.000000 19 C 3.887032 1.526643 2.352847 0.000000 20 C 4.132115 2.561940 2.389008 1.544903 0.000000 21 C 3.222178 3.230701 1.537349 2.389181 1.524968 22 C 2.818840 6.069331 4.895188 6.286833 6.641433 23 C 1.342538 4.088006 2.564332 4.018452 4.288132 24 C 2.443035 5.378576 3.637688 5.298618 5.619935 25 C 3.524833 5.324172 2.521512 4.657908 4.889283 26 C 1.337953 4.508255 4.451561 5.120231 5.413503 27 H 7.160877 4.599194 7.192327 5.404363 6.826427 28 H 7.106117 5.709286 6.477901 5.773224 7.279909 29 H 8.449001 5.923693 6.707285 5.456084 6.702073 30 H 6.042495 3.859346 3.743706 2.651523 1.957703 31 H 4.713288 7.911236 6.906458 8.252708 8.663547 32 H 4.769809 7.814843 6.176193 7.844305 8.243898 33 H 4.290850 1.094389 4.204895 2.160777 2.789099 34 H 2.530342 1.091744 3.239252 2.169510 2.860557 35 H 4.160802 4.263017 1.096222 3.018699 2.909889 36 H 4.939893 2.149789 3.137995 1.096455 2.179460 37 H 4.405721 2.652641 3.349888 2.208744 1.099267 38 H 3.999520 4.279454 2.199086 3.339410 2.178432 39 H 2.437471 3.141292 2.170076 2.825128 2.165171 40 H 4.513184 5.852388 2.785459 4.946459 5.125687 41 H 2.059374 4.597862 5.178635 5.462446 5.727114 21 22 23 24 25 21 C 0.000000 22 C 5.476448 0.000000 23 C 3.153511 2.385756 0.000000 24 C 4.413227 1.410597 1.398462 0.000000 25 C 3.726741 3.512179 2.206323 2.116910 0.000000 26 C 4.518715 2.304626 2.217977 2.662296 4.354732 27 H 7.640161 8.824221 7.572739 8.407919 8.459063 28 H 7.609309 7.816978 6.834042 7.189164 6.800338 29 H 7.553660 9.911398 8.200916 8.940061 7.912220 30 H 3.222579 8.436889 6.054004 7.306209 6.189550 31 H 7.501970 2.034864 4.418476 3.312817 5.252384 32 H 7.012654 2.046361 3.999387 2.625864 4.083218 33 H 3.750672 6.967707 5.016284 6.344862 6.322700 34 H 3.034166 5.174621 3.323635 4.619279 4.912901 35 H 2.188469 5.560621 3.377774 4.202348 2.564211 36 H 3.293599 7.239152 5.001675 6.214005 5.382641 37 H 2.194323 7.100119 4.849624 6.230502 5.772703 38 H 1.092209 5.995812 3.799180 4.903324 4.031541 39 H 1.092037 4.891936 2.727977 4.044409 3.914409 40 H 4.073603 4.546383 3.234476 3.174222 1.083018 41 H 5.015811 3.266195 3.206852 3.749891 5.390820 26 27 28 29 30 26 C 0.000000 27 H 7.658386 0.000000 28 H 7.677592 3.817423 0.000000 29 H 9.415283 4.533785 3.516750 0.000000 30 H 7.338336 7.243293 7.706987 6.189845 0.000000 31 H 3.834861 10.140847 8.982021 11.489347 10.465493 32 H 4.344148 10.157886 8.465613 10.799154 9.893312 33 H 5.200296 4.712683 6.444406 6.309858 3.824027 34 H 3.457453 5.232319 6.156721 6.818178 4.523990 35 H 5.424765 7.834881 6.763148 6.693243 3.757680 36 H 6.146729 5.053811 5.478538 4.579864 2.370129 37 H 5.571955 6.967129 7.940305 7.333568 2.344491 38 H 5.224891 8.684115 8.538336 8.297089 3.430274 39 H 3.644289 7.656090 7.866075 8.163643 4.062083 40 H 5.418353 8.855341 6.926791 7.724973 6.124127 41 H 1.087941 7.617741 8.132136 9.831519 7.654088 31 32 33 34 35 31 H 0.000000 32 H 1.739787 0.000000 33 H 8.782849 8.789695 0.000000 34 H 6.995278 7.024499 1.796096 0.000000 35 H 7.514612 6.568971 5.058136 4.282538 0.000000 36 H 9.177530 8.701007 2.516683 3.061294 3.532641 37 H 9.081662 8.845112 2.471254 2.899468 3.959672 38 H 7.981808 7.399999 4.696033 4.091299 2.404875 39 H 6.875164 6.612212 3.627589 2.605329 3.044028 40 H 6.181786 4.853428 6.830330 5.606281 2.378617 41 H 4.483116 5.261440 5.100954 3.520876 6.211251 36 37 38 39 40 36 H 0.000000 37 H 2.772884 0.000000 38 H 4.105176 2.720987 0.000000 39 H 3.867741 2.416008 1.783526 0.000000 40 H 5.510138 6.107474 4.221101 4.507199 0.000000 41 H 6.470899 5.684414 5.745685 4.041156 6.438573 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.694066 0.157691 1.205549 2 15 0 4.180094 -1.363046 -0.810345 3 8 0 2.899710 -0.502258 -0.321767 4 8 0 1.111558 0.062156 1.354617 5 8 0 3.192451 -1.004656 2.167346 6 8 0 5.079430 -0.410941 -1.718374 7 8 0 3.527144 -2.335265 -1.909944 8 8 0 -0.278274 4.176755 -0.877831 9 8 0 -0.488950 1.122881 -0.865098 10 8 0 3.285644 1.506377 1.307435 11 8 0 4.919164 -1.969299 0.322955 12 7 0 -5.552194 -2.973302 -0.015111 13 7 0 -2.763854 0.553354 -1.118577 14 7 0 -4.107336 -1.074553 -1.939371 15 7 0 -4.455676 -1.824006 1.683237 16 7 0 -2.986344 0.051288 1.282998 17 6 0 0.308183 1.267884 1.438216 18 6 0 -1.786036 1.628863 -1.164814 19 6 0 0.178739 1.963720 0.085553 20 6 0 -0.649499 3.266133 0.152377 21 6 0 -2.055033 2.771296 -0.171875 22 6 0 -4.696813 -1.995072 0.370549 23 6 0 -3.238630 -0.147748 -0.020515 24 6 0 -4.070347 -1.136026 -0.556471 25 6 0 -3.316438 -0.072212 -2.224171 26 6 0 -3.633934 -0.831457 2.052092 27 1 0 3.994527 -1.458559 1.798712 28 1 0 2.829242 -2.901391 -1.537914 29 1 0 4.592165 0.001075 -2.451877 30 1 0 0.642473 4.444347 -0.728090 31 1 0 -5.843374 -3.648033 0.676799 32 1 0 -5.612938 -3.215777 -0.992606 33 1 0 0.759438 1.948507 2.166782 34 1 0 -0.665203 0.921360 1.790846 35 1 0 -1.793556 1.990652 -2.199588 36 1 0 1.181573 2.175673 -0.303823 37 1 0 -0.590391 3.745779 1.139713 38 1 0 -2.670343 3.562933 -0.605032 39 1 0 -2.541066 2.381917 0.725177 40 1 0 -3.089184 0.278575 -3.223287 41 1 0 -3.472099 -0.734480 3.123549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2636872 0.0965365 0.0869444 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.0465560379 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74596641 A.U. after 9 cycles Convg = 0.8548D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000065094 RMS 0.000011060 Step number 58 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.49D+00 RLast= 1.88D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00069 0.00207 0.00255 0.00328 0.00388 Eigenvalues --- 0.00416 0.00479 0.00505 0.00964 0.01150 Eigenvalues --- 0.01176 0.01565 0.02104 0.02196 0.02226 Eigenvalues --- 0.02336 0.02354 0.02404 0.02882 0.03007 Eigenvalues --- 0.03080 0.03327 0.03739 0.04210 0.04386 Eigenvalues --- 0.04893 0.04981 0.05206 0.05355 0.05437 Eigenvalues --- 0.05611 0.05965 0.06004 0.06301 0.06681 Eigenvalues --- 0.06992 0.07554 0.08047 0.09333 0.11645 Eigenvalues --- 0.11786 0.13701 0.14218 0.14758 0.14964 Eigenvalues --- 0.15445 0.15819 0.15934 0.15978 0.15992 Eigenvalues --- 0.16002 0.16040 0.16139 0.16301 0.16587 Eigenvalues --- 0.16800 0.17424 0.18459 0.19795 0.20089 Eigenvalues --- 0.21169 0.21754 0.23160 0.23580 0.23808 Eigenvalues --- 0.24168 0.24320 0.24873 0.24971 0.25033 Eigenvalues --- 0.25215 0.25358 0.25888 0.27482 0.28017 Eigenvalues --- 0.29279 0.31591 0.33869 0.34155 0.34246 Eigenvalues --- 0.34270 0.34391 0.34528 0.34561 0.36205 Eigenvalues --- 0.38799 0.39730 0.41361 0.42310 0.43319 Eigenvalues --- 0.44035 0.44437 0.45273 0.49833 0.50719 Eigenvalues --- 0.50874 0.51106 0.52084 0.53056 0.53274 Eigenvalues --- 0.53676 0.56267 0.56486 0.57449 0.61101 Eigenvalues --- 0.61937 0.63818 0.74519 0.76528 0.77279 Eigenvalues --- 0.78001 0.86741 0.90671 0.97551 0.99626 Eigenvalues --- 1.00767 1.069271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.305 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58189 -0.42374 -0.04028 -0.22787 -0.17602 DIIS coeff's: 1.11408 -1.26685 -0.48333 0.43393 0.83530 DIIS coeff's: -0.22329 -0.28314 0.21344 -0.16385 0.02535 DIIS coeff's: 0.07852 -0.00649 -0.00070 0.00526 0.01414 DIIS coeff's: 0.00199 -0.00868 0.00033 Cosine: 0.907 > 0.500 Length: 1.042 GDIIS step was calculated using 23 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.00217288 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16805 -0.00006 0.00052 -0.00001 0.00051 3.16856 R2 3.00917 -0.00002 -0.00005 -0.00001 -0.00006 3.00910 R3 3.00252 0.00007 -0.00012 0.00006 -0.00006 3.00246 R4 2.78970 -0.00001 -0.00004 0.00001 -0.00003 2.78966 R5 3.05823 0.00004 -0.00017 0.00001 -0.00015 3.05808 R6 3.01162 -0.00005 -0.00000 -0.00003 -0.00004 3.01159 R7 3.03574 0.00002 0.00001 0.00003 0.00004 3.03578 R8 2.80173 -0.00001 0.00002 0.00002 0.00003 2.80176 R9 2.74250 -0.00005 -0.00014 -0.00003 -0.00017 2.74233 R10 1.87573 -0.00002 0.00011 -0.00001 0.00009 1.87583 R11 1.83723 0.00001 0.00000 -0.00000 -0.00000 1.83723 R12 1.83797 0.00000 0.00000 -0.00002 -0.00002 1.83795 R13 2.69136 0.00000 0.00001 0.00001 0.00002 2.69138 R14 1.83391 0.00000 0.00001 0.00000 0.00001 1.83392 R15 2.69130 0.00002 0.00017 0.00004 0.00022 2.69152 R16 2.71000 0.00002 -0.00008 0.00002 -0.00005 2.70994 R17 2.56150 -0.00001 0.00003 -0.00003 -0.00001 2.56149 R18 1.90740 0.00000 -0.00001 0.00001 -0.00000 1.90739 R19 1.90664 0.00000 -0.00000 0.00000 -0.00000 1.90664 R20 2.74823 -0.00002 -0.00014 -0.00002 -0.00016 2.74807 R21 2.62032 0.00001 -0.00000 0.00003 0.00003 2.62035 R22 2.61781 0.00001 0.00002 0.00001 0.00002 2.61784 R23 2.61682 0.00000 -0.00002 0.00001 -0.00001 2.61681 R24 2.47209 -0.00001 -0.00000 -0.00001 -0.00001 2.47208 R25 2.54276 -0.00000 -0.00003 0.00002 -0.00001 2.54275 R26 2.53284 -0.00000 0.00001 -0.00000 0.00001 2.53285 R27 2.53703 0.00000 -0.00001 0.00001 -0.00000 2.53703 R28 2.52837 0.00000 -0.00001 0.00001 -0.00000 2.52836 R29 2.88494 -0.00000 -0.00000 0.00006 0.00006 2.88499 R30 2.06810 -0.00000 0.00002 -0.00002 0.00001 2.06810 R31 2.06310 -0.00000 0.00001 -0.00001 0.00000 2.06310 R32 2.90517 0.00000 -0.00003 -0.00000 -0.00003 2.90514 R33 2.07156 -0.00000 -0.00000 -0.00001 -0.00001 2.07155 R34 2.91944 -0.00000 -0.00002 -0.00003 -0.00005 2.91939 R35 2.07200 -0.00000 0.00004 -0.00003 0.00001 2.07201 R36 2.88177 0.00000 -0.00001 0.00001 -0.00001 2.88176 R37 2.07731 0.00000 0.00000 0.00001 0.00001 2.07732 R38 2.06398 0.00000 -0.00000 0.00001 0.00001 2.06398 R39 2.06365 0.00000 -0.00000 0.00000 -0.00000 2.06365 R40 2.66564 0.00000 -0.00000 0.00001 0.00001 2.66566 R41 2.64271 -0.00000 -0.00000 -0.00001 -0.00001 2.64270 R42 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R43 2.05591 0.00000 -0.00000 0.00001 0.00000 2.05591 A1 1.75542 0.00000 -0.00023 0.00006 -0.00017 1.75525 A2 1.79776 -0.00000 -0.00001 -0.00008 -0.00009 1.79768 A3 1.95343 0.00000 0.00005 -0.00002 0.00003 1.95346 A4 1.78357 -0.00001 0.00006 -0.00004 0.00002 1.78359 A5 2.03375 0.00001 0.00002 0.00006 0.00008 2.03384 A6 2.09540 0.00000 0.00005 0.00001 0.00006 2.09546 A7 1.87624 0.00001 0.00046 0.00013 0.00059 1.87682 A8 1.77928 -0.00001 -0.00015 -0.00006 -0.00021 1.77907 A9 1.96180 0.00000 -0.00012 -0.00002 -0.00014 1.96166 A10 1.77310 -0.00002 -0.00026 -0.00002 -0.00028 1.77282 A11 1.98069 -0.00000 -0.00026 0.00004 -0.00022 1.98047 A12 2.06959 0.00001 0.00037 -0.00005 0.00031 2.06990 A13 2.19133 0.00001 -0.00018 -0.00001 -0.00019 2.19115 A14 2.10097 0.00002 0.00012 0.00002 0.00014 2.10111 A15 1.94248 -0.00001 -0.00012 -0.00014 -0.00026 1.94222 A16 1.98256 0.00001 0.00007 -0.00004 0.00004 1.98259 A17 1.96286 -0.00000 0.00024 -0.00017 0.00007 1.96294 A18 1.88808 -0.00000 0.00006 -0.00008 -0.00002 1.88806 A19 1.93397 -0.00000 -0.00005 -0.00001 -0.00006 1.93390 A20 2.05945 0.00000 0.00002 0.00004 0.00005 2.05951 A21 2.07954 0.00000 0.00003 0.00002 0.00005 2.07958 A22 2.07843 0.00000 0.00006 0.00002 0.00007 2.07850 A23 2.25148 0.00001 0.00001 -0.00003 -0.00002 2.25146 A24 2.18559 -0.00000 -0.00003 0.00005 0.00002 2.18560 A25 1.84119 -0.00000 0.00001 -0.00002 -0.00001 1.84118 A26 1.80830 0.00000 0.00002 -0.00000 0.00001 1.80832 A27 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 A28 1.94911 -0.00000 -0.00001 0.00000 -0.00000 1.94910 A29 1.95474 -0.00000 0.00008 0.00001 0.00009 1.95483 A30 1.90370 0.00000 0.00001 0.00004 0.00004 1.90375 A31 1.82188 0.00000 0.00001 -0.00003 -0.00002 1.82187 A32 1.91915 -0.00000 0.00003 -0.00002 0.00000 1.91916 A33 1.93399 0.00000 -0.00005 -0.00001 -0.00006 1.93393 A34 1.92837 -0.00000 -0.00008 0.00002 -0.00006 1.92832 A35 1.92083 0.00000 -0.00010 0.00000 -0.00010 1.92073 A36 1.86236 0.00000 -0.00006 0.00001 -0.00004 1.86232 A37 1.89880 -0.00000 -0.00001 -0.00004 -0.00005 1.89875 A38 1.99477 0.00000 0.00009 0.00005 0.00014 1.99490 A39 1.84364 0.00000 0.00011 0.00002 0.00013 1.84376 A40 1.94252 -0.00000 -0.00003 -0.00005 -0.00008 1.94244 A41 1.93862 0.00000 -0.00003 -0.00003 -0.00006 1.93856 A42 1.84769 -0.00000 0.00003 -0.00000 0.00003 1.84772 A43 1.87944 -0.00000 0.00005 -0.00000 0.00005 1.87949 A44 1.97293 0.00001 -0.00009 0.00005 -0.00004 1.97289 A45 1.90203 -0.00001 0.00003 -0.00008 -0.00005 1.90199 A46 1.92062 0.00000 0.00001 0.00007 0.00007 1.92069 A47 1.94766 -0.00000 0.00004 -0.00002 0.00002 1.94768 A48 1.86911 -0.00000 -0.00005 -0.00001 -0.00006 1.86905 A49 1.93553 0.00000 0.00000 -0.00005 -0.00004 1.93548 A50 1.78377 0.00001 -0.00003 0.00003 0.00000 1.78377 A51 1.95829 -0.00000 0.00005 0.00001 0.00006 1.95835 A52 1.96289 -0.00000 -0.00002 0.00004 0.00002 1.96291 A53 1.78974 -0.00000 -0.00005 0.00000 -0.00005 1.78968 A54 1.96172 -0.00000 -0.00003 0.00000 -0.00002 1.96169 A55 1.92140 0.00000 0.00002 0.00001 0.00002 1.92142 A56 1.94806 0.00000 0.00001 0.00001 0.00002 1.94807 A57 1.92970 0.00000 0.00003 0.00001 0.00004 1.92974 A58 1.91079 0.00000 0.00002 -0.00003 -0.00001 1.91078 A59 2.07419 0.00000 -0.00000 0.00001 0.00000 2.07420 A60 2.13268 -0.00000 -0.00001 0.00001 -0.00001 2.13267 A61 2.07614 -0.00000 0.00001 -0.00001 0.00000 2.07614 A62 2.25181 0.00000 -0.00001 0.00000 -0.00001 2.25180 A63 1.83119 0.00000 -0.00001 0.00001 0.00000 1.83119 A64 2.20017 -0.00000 0.00002 -0.00001 0.00001 2.20018 A65 2.30699 -0.00000 0.00002 -0.00001 0.00001 2.30699 A66 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A67 2.02933 0.00000 -0.00002 0.00002 -0.00001 2.02933 A68 1.99700 -0.00000 -0.00002 0.00001 -0.00001 1.99699 A69 2.10169 -0.00000 0.00000 -0.00002 -0.00002 2.10167 A70 2.18448 0.00000 0.00002 0.00001 0.00002 2.18450 A71 2.24867 0.00000 -0.00000 0.00001 0.00000 2.24867 A72 2.01334 -0.00000 0.00001 -0.00001 -0.00000 2.01334 A73 2.02118 -0.00000 -0.00000 0.00000 0.00000 2.02118 D1 -2.57757 -0.00001 -0.00021 -0.00026 -0.00048 -2.57805 D2 -0.74002 -0.00002 -0.00022 -0.00031 -0.00052 -0.74054 D3 1.53452 -0.00002 -0.00012 -0.00036 -0.00049 1.53403 D4 -2.00219 -0.00000 0.00037 0.00001 0.00037 -2.00182 D5 2.43208 0.00000 0.00043 0.00008 0.00051 2.43259 D6 0.11278 0.00001 0.00028 0.00006 0.00034 0.11312 D7 0.69164 0.00002 0.00043 0.00047 0.00090 0.69253 D8 2.50752 0.00002 0.00019 0.00051 0.00070 2.50822 D9 -1.49344 0.00002 0.00033 0.00056 0.00089 -1.49255 D10 -1.80262 0.00001 -0.00065 -0.00006 -0.00071 -1.80332 D11 2.62385 0.00002 -0.00045 -0.00005 -0.00050 2.62335 D12 0.38930 0.00001 -0.00073 0.00007 -0.00066 0.38864 D13 -0.94136 -0.00002 -0.00509 -0.00120 -0.00629 -0.94765 D14 0.91970 -0.00004 -0.00521 -0.00123 -0.00644 0.91326 D15 -3.12196 -0.00004 -0.00510 -0.00129 -0.00639 -3.12835 D16 -1.04641 -0.00002 0.00389 -0.00004 0.00384 -1.04257 D17 -2.98243 -0.00002 0.00352 -0.00015 0.00337 -2.97906 D18 1.11737 -0.00001 0.00384 -0.00015 0.00369 1.12106 D19 1.29809 -0.00001 -0.00152 0.00001 -0.00151 1.29659 D20 -0.83040 -0.00001 -0.00161 0.00001 -0.00160 -0.83200 D21 -2.89164 -0.00001 -0.00153 -0.00001 -0.00154 -2.89318 D22 -1.12070 0.00000 0.00176 0.00012 0.00187 -1.11883 D23 -3.05926 -0.00000 0.00180 0.00010 0.00189 -3.05736 D24 1.07635 0.00000 0.00185 0.00009 0.00194 1.07829 D25 -2.32895 -0.00000 -0.00032 0.00000 -0.00032 -2.32927 D26 -0.15554 0.00000 -0.00031 0.00007 -0.00024 -0.15578 D27 1.94199 -0.00000 -0.00038 -0.00000 -0.00038 1.94160 D28 1.91932 0.00001 0.00005 -0.00000 0.00005 1.91937 D29 -0.22854 -0.00000 0.00016 -0.00004 0.00011 -0.22842 D30 -2.28250 0.00000 0.00010 -0.00012 -0.00001 -2.28251 D31 -0.19666 0.00000 0.00013 0.00013 0.00025 -0.19640 D32 2.96515 0.00000 0.00010 0.00005 0.00015 2.96530 D33 -2.95348 -0.00000 -0.00015 -0.00009 -0.00023 -2.95372 D34 0.20832 -0.00000 -0.00017 -0.00016 -0.00034 0.20799 D35 1.22089 0.00000 0.00022 -0.00016 0.00005 1.22094 D36 -0.87409 -0.00000 0.00030 -0.00021 0.00009 -0.87400 D37 -3.01545 0.00000 0.00021 -0.00019 0.00001 -3.01543 D38 -1.79823 0.00000 0.00031 -0.00012 0.00019 -1.79804 D39 2.38998 -0.00000 0.00040 -0.00017 0.00022 2.39020 D40 0.24862 0.00000 0.00030 -0.00015 0.00015 0.24877 D41 0.09041 0.00000 -0.00003 0.00001 -0.00002 0.09039 D42 -3.05749 0.00000 0.00014 -0.00002 0.00012 -3.05736 D43 3.12825 -0.00000 -0.00011 -0.00003 -0.00014 3.12812 D44 -0.01964 0.00000 0.00006 -0.00005 0.00001 -0.01963 D45 3.06457 -0.00000 -0.00013 0.00002 -0.00011 3.06445 D46 -0.08387 -0.00000 -0.00010 -0.00003 -0.00014 -0.08401 D47 0.02166 -0.00000 -0.00006 0.00006 -0.00000 0.02165 D48 -3.12678 -0.00000 -0.00003 0.00000 -0.00003 -3.12680 D49 -3.13519 0.00000 0.00006 0.00003 0.00009 -3.13511 D50 -0.00046 -0.00000 0.00001 0.00000 0.00001 -0.00045 D51 -0.01317 0.00000 0.00003 -0.00004 -0.00000 -0.01318 D52 3.13564 0.00000 -0.00000 0.00002 0.00002 3.13566 D53 -3.11286 -0.00000 -0.00001 -0.00008 -0.00009 -3.11295 D54 0.00918 -0.00000 0.00002 -0.00001 0.00001 0.00919 D55 -0.00311 0.00000 -0.00000 0.00004 0.00004 -0.00307 D56 3.14085 0.00000 0.00014 -0.00008 0.00006 3.14091 D57 3.13833 0.00000 0.00014 0.00001 0.00015 3.13848 D58 0.00428 0.00000 -0.00006 0.00004 -0.00002 0.00425 D59 -0.00362 -0.00000 0.00002 -0.00005 -0.00003 -0.00365 D60 3.13560 -0.00000 -0.00012 0.00006 -0.00005 3.13555 D61 1.08721 -0.00000 0.00000 -0.00020 -0.00020 1.08701 D62 -3.12195 -0.00000 -0.00004 -0.00019 -0.00023 -3.12218 D63 -0.98058 0.00000 -0.00007 -0.00013 -0.00020 -0.98078 D64 -3.07635 -0.00000 0.00008 -0.00016 -0.00008 -3.07643 D65 -1.00233 -0.00000 0.00004 -0.00015 -0.00011 -1.00244 D66 1.13904 0.00000 0.00001 -0.00009 -0.00008 1.13897 D67 -0.93941 -0.00000 -0.00003 -0.00016 -0.00019 -0.93961 D68 1.13461 -0.00000 -0.00007 -0.00015 -0.00022 1.13439 D69 -3.00720 0.00000 -0.00010 -0.00009 -0.00019 -3.00739 D70 0.47523 -0.00000 0.00032 -0.00007 0.00025 0.47548 D71 2.56949 -0.00000 0.00029 -0.00006 0.00023 2.56972 D72 -1.57866 -0.00000 0.00031 -0.00009 0.00022 -1.57844 D73 2.60260 0.00000 0.00021 -0.00003 0.00018 2.60278 D74 -1.58633 0.00000 0.00018 -0.00002 0.00016 -1.58617 D75 0.54871 0.00000 0.00019 -0.00004 0.00015 0.54886 D76 -1.59394 0.00000 0.00039 -0.00001 0.00038 -1.59356 D77 0.50031 0.00000 0.00036 0.00000 0.00036 0.50067 D78 2.63535 0.00000 0.00037 -0.00002 0.00035 2.63570 D79 -1.47689 0.00000 0.00012 0.00001 0.00013 -1.47676 D80 0.51524 0.00000 0.00006 0.00000 0.00007 0.51531 D81 2.62183 0.00000 0.00005 0.00008 0.00012 2.62196 D82 2.68031 -0.00000 0.00019 0.00002 0.00021 2.68052 D83 -1.61074 -0.00000 0.00013 0.00001 0.00015 -1.61060 D84 0.49585 -0.00000 0.00012 0.00009 0.00020 0.49605 D85 0.54931 -0.00000 0.00021 0.00004 0.00024 0.54956 D86 2.54145 -0.00000 0.00015 0.00003 0.00018 2.54163 D87 -1.63515 0.00000 0.00013 0.00010 0.00024 -1.63491 D88 1.46179 -0.00000 -0.00022 0.00002 -0.00019 1.46160 D89 -0.64193 -0.00000 -0.00016 0.00001 -0.00014 -0.64207 D90 -2.77341 -0.00000 -0.00021 0.00004 -0.00017 -2.77358 D91 -0.58745 -0.00000 -0.00023 0.00004 -0.00019 -0.58764 D92 -2.69117 0.00000 -0.00017 0.00003 -0.00014 -2.69131 D93 1.46053 -0.00000 -0.00022 0.00005 -0.00017 1.46036 D94 -2.69085 -0.00001 -0.00026 -0.00002 -0.00028 -2.69112 D95 1.48862 -0.00000 -0.00020 -0.00003 -0.00023 1.48839 D96 -0.64286 -0.00000 -0.00026 -0.00001 -0.00026 -0.64312 D97 -0.03572 0.00000 -0.00007 0.00004 -0.00003 -0.03575 D98 3.11299 0.00000 -0.00002 0.00007 0.00005 3.11304 D99 3.12611 -0.00000 -0.00010 -0.00003 -0.00013 3.12597 D100 -0.00837 -0.00000 -0.00005 -0.00000 -0.00005 -0.00842 D101 0.01314 -0.00000 -0.00005 0.00003 -0.00001 0.01312 D102 -3.13413 -0.00000 -0.00008 0.00001 -0.00008 -3.13420 D103 -3.13452 0.00000 0.00012 0.00001 0.00013 -3.13439 D104 0.00140 0.00000 0.00008 -0.00002 0.00006 0.00147 Item Value Threshold Converged? Maximum Force 0.000065 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.018353 0.010000 NO RMS Displacement 0.002173 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930002 0.000000 3 O 1.676730 1.618266 0.000000 4 O 1.592348 4.016736 2.515225 0.000000 5 O 1.588833 3.157689 2.556228 2.475600 0.000000 6 O 3.817078 1.593663 2.590846 5.041519 4.361283 7 O 4.076006 1.606467 2.504914 4.715655 4.301372 8 O 5.415087 7.110567 5.683119 4.883269 6.939797 9 O 3.916635 5.287492 3.795039 2.934829 5.221647 10 O 1.476227 3.676563 2.615173 2.610512 2.655833 11 O 3.201713 1.482628 2.577823 4.437179 2.704286 12 N 8.903499 9.892343 8.807313 7.449127 9.224949 13 N 5.944154 7.206933 5.813050 4.623393 6.978180 14 N 7.592390 8.364551 7.210251 6.275026 8.375160 15 N 7.434013 8.997306 7.734611 5.886862 7.707227 16 N 5.681530 7.596481 6.123798 4.098332 6.330695 17 C 2.641797 5.192959 3.597990 1.451181 3.743790 18 C 5.276618 6.681210 5.213978 4.147006 6.543422 19 C 3.292157 5.279240 3.693897 2.469162 4.714147 20 C 4.684781 6.757943 5.197733 3.848601 6.087480 21 C 5.592352 7.506783 5.938909 4.437892 6.874690 22 C 7.742158 8.973646 7.769325 6.239663 8.151449 23 C 6.064879 7.555974 6.153143 4.567023 6.846712 24 C 7.107667 8.253661 6.999319 5.651288 7.757460 25 C 6.922456 7.733043 6.511406 5.694812 7.906128 26 C 6.460179 8.336370 6.956983 4.878658 6.829890 27 H 2.157443 2.617513 2.571025 3.289663 0.992644 28 H 4.109617 2.172768 2.688700 4.480971 4.177121 29 H 4.128584 2.173769 2.769978 5.162402 4.933964 30 H 5.129420 6.798948 5.451351 4.873944 6.675451 31 H 9.361199 10.383583 9.341734 7.911398 9.531602 32 H 9.230071 9.963906 8.955937 7.840191 9.612470 33 H 2.806711 5.615860 4.097085 2.083686 3.826794 34 H 3.494460 5.954389 4.380960 2.021152 4.328642 35 H 5.922579 6.987293 5.633882 4.978985 7.272507 36 H 2.938159 4.665276 3.181597 2.687546 4.500828 37 H 4.864917 7.256587 5.688845 4.063495 6.159124 38 H 6.606219 8.438456 6.900168 5.513283 7.931978 39 H 5.707684 7.844090 6.244749 4.372100 6.813170 40 H 7.283525 7.828965 6.696818 6.216784 8.375336 41 H 6.518887 8.625242 7.245488 4.976912 6.738841 6 7 8 9 10 6 O 0.000000 7 O 2.479494 0.000000 8 O 7.102699 7.612784 0.000000 9 O 5.835466 5.399879 3.061094 0.000000 10 O 4.007231 5.016709 4.959731 4.370204 0.000000 11 O 2.572976 2.656872 8.136829 6.340030 3.963387 12 N 11.062544 9.290562 8.926320 6.567664 9.995309 13 N 7.920871 6.963881 4.400293 2.358715 6.585790 14 N 9.207422 7.732412 6.584861 4.367350 8.475280 15 N 10.218362 8.764063 7.747201 5.559744 8.435641 16 N 8.616132 7.632992 5.387284 3.463957 6.438698 17 C 5.962510 5.877858 3.764293 2.441610 2.990078 18 C 7.180168 6.668449 2.974220 1.424291 5.642061 19 C 5.735844 5.802536 2.456522 1.434040 3.368625 20 C 7.059224 7.284672 1.424216 2.377915 4.462238 21 C 7.961728 7.760971 2.372827 2.377104 5.683596 22 C 10.117085 8.535473 7.692316 5.380731 8.766187 23 C 8.489967 7.353267 5.310246 3.144517 6.859749 24 C 9.246877 7.804518 6.534995 4.245325 8.034319 25 C 8.412281 7.210244 5.393757 3.356952 7.650037 26 C 9.500982 8.316920 6.702855 4.713682 7.342016 27 H 3.827614 3.839051 7.560900 5.817884 3.087346 28 H 3.360838 0.972601 7.755951 5.254885 5.264568 29 H 0.972219 2.621135 6.610052 5.440066 4.261595 30 H 6.650101 7.461326 0.970470 3.510349 4.443811 31 H 11.636437 9.802940 9.726914 7.335237 10.502012 32 H 11.072001 9.221658 9.116857 6.715104 10.331956 33 H 6.272616 6.529584 3.913139 3.381153 2.706076 34 H 6.862108 6.470066 4.227047 2.669372 4.023553 35 H 7.292331 6.861235 2.969588 2.058182 6.189247 36 H 4.886830 5.332504 2.542778 2.052831 2.731454 37 H 7.589558 7.951925 2.086517 3.302937 4.479923 38 H 8.778165 8.652940 2.484579 3.283383 6.584203 39 H 8.474354 8.123086 3.303233 2.885300 5.920528 40 H 8.328468 7.229730 5.347216 3.610311 7.914347 41 H 9.830882 8.764856 7.094683 5.315685 7.348448 11 12 13 14 15 11 O 0.000000 12 N 10.522628 0.000000 13 N 8.212019 4.629239 0.000000 14 N 9.345927 3.065233 2.264670 0.000000 15 N 9.472839 2.325423 4.045289 3.715683 0.000000 16 N 8.214955 4.173342 2.463568 3.592738 2.415754 17 C 5.742858 7.378683 4.060290 6.032614 5.684702 18 C 7.751837 6.056782 1.454214 3.646402 5.211507 19 C 6.162946 7.564876 3.478210 5.630350 6.195004 20 C 7.644100 7.937060 3.666721 5.930718 6.537790 21 C 8.445937 6.727314 2.513577 4.703989 5.506558 22 C 9.614283 1.355481 3.528229 2.555504 1.345565 23 C 8.364125 3.651890 1.386627 2.301217 2.682125 24 C 9.068698 2.421676 2.208377 1.384756 2.374468 25 C 8.824122 4.277254 1.385299 1.308169 4.431091 26 C 8.799102 3.541260 3.567623 4.026779 1.340326 27 H 1.814716 9.834135 7.630277 8.929682 8.458839 28 H 2.951178 8.511020 6.581501 7.177059 8.030713 29 H 3.418826 10.843015 7.493639 8.774768 10.111474 30 H 7.777724 9.689666 5.185094 7.380308 8.431662 31 H 10.896540 1.009349 5.509889 4.059698 2.503162 32 H 10.684515 1.008948 4.726480 2.783523 3.230568 33 H 6.004546 8.296105 5.015481 7.048867 6.455027 34 H 6.457069 6.505111 3.606351 5.454266 4.681798 35 H 8.189477 6.598551 2.043515 3.849331 6.059293 36 H 5.614973 8.481535 4.343040 6.419448 7.191960 37 H 7.979722 8.432474 4.474008 6.714766 6.801894 38 H 9.436105 7.167754 3.054465 5.035129 6.119048 39 H 8.644576 6.188456 2.606444 4.637119 4.719666 40 H 9.039285 5.189763 2.147360 2.125104 5.510194 41 H 8.931598 4.380672 4.489525 5.113932 2.056453 16 17 18 19 20 16 N 0.000000 17 C 3.515634 0.000000 18 C 3.149732 3.360355 0.000000 19 C 3.887193 1.526673 2.352864 0.000000 20 C 4.132321 2.561906 2.388942 1.544876 0.000000 21 C 3.222176 3.230573 1.537333 2.389159 1.524964 22 C 2.818840 6.069455 4.895105 6.286849 6.641570 23 C 1.342537 4.088187 2.564255 4.018539 4.288237 24 C 2.443036 5.378694 3.637602 5.298617 5.620010 25 C 3.524844 5.324212 2.521457 4.657820 4.889224 26 C 1.337952 4.508431 4.451480 5.120349 5.413737 27 H 7.160951 4.599253 7.191429 5.403698 6.825962 28 H 7.100217 5.706479 6.473228 5.770329 7.276861 29 H 8.448773 5.928330 6.706679 5.459738 6.706266 30 H 6.042323 3.858965 3.742715 2.650676 1.957699 31 H 4.713318 7.911376 6.906397 8.252730 8.663715 32 H 4.769829 7.814968 6.176115 7.844280 8.243974 33 H 4.291221 1.094393 4.204934 2.160808 2.789115 34 H 2.530641 1.091747 3.239225 2.169492 2.860366 35 H 4.160780 4.262911 1.096215 3.018513 2.909566 36 H 4.940025 2.149785 3.138067 1.096461 2.179495 37 H 4.406214 2.652697 3.349897 2.208768 1.099271 38 H 3.999407 4.279333 2.199058 3.339424 2.178444 39 H 2.437513 3.141043 2.170078 2.825044 2.165196 40 H 4.513191 5.852375 2.785422 4.946309 5.125541 41 H 2.059374 4.598026 5.178562 5.462587 5.727398 21 22 23 24 25 21 C 0.000000 22 C 5.476542 0.000000 23 C 3.153539 2.385754 0.000000 24 C 4.413307 1.410604 1.398458 0.000000 25 C 3.726840 3.512191 2.206337 2.116915 0.000000 26 C 4.518755 2.304622 2.217972 2.662296 4.354740 27 H 7.639590 8.823735 7.572306 8.407192 8.457784 28 H 7.605053 7.809474 6.827673 7.181949 6.793811 29 H 7.555532 9.907197 8.198727 8.935769 7.907111 30 H 3.222468 8.436277 6.053388 7.305394 6.188274 31 H 7.502098 2.034890 4.418503 3.312846 5.252409 32 H 7.012758 2.046383 3.999397 2.625873 4.083211 33 H 3.750596 6.967979 5.016559 6.345087 6.322781 34 H 3.033848 5.174941 3.323929 4.619576 4.913086 35 H 2.188392 5.560664 3.377788 4.202392 2.564299 36 H 3.293665 7.239083 5.001723 6.213932 5.382493 37 H 2.194337 7.100567 4.849972 6.230842 5.772819 38 H 1.092213 5.995844 3.799105 4.903340 4.031625 39 H 1.092037 4.892188 2.728131 4.044658 3.914674 40 H 4.073691 4.546400 3.234487 3.174232 1.083019 41 H 5.015846 3.266191 3.206849 3.749893 5.390830 26 27 28 29 30 26 C 0.000000 27 H 7.658589 0.000000 28 H 7.671184 3.817202 0.000000 29 H 9.414492 4.536496 3.513417 0.000000 30 H 7.338250 7.241685 7.703878 6.194214 0.000000 31 H 3.834889 10.140401 8.974207 11.483983 10.464884 32 H 4.344171 10.157045 8.457749 10.792488 9.892374 33 H 5.200666 4.713130 6.442417 6.316559 3.824096 34 H 3.457742 5.232758 6.153146 6.821644 4.523603 35 H 5.424754 7.833618 6.758767 6.691557 3.756138 36 H 6.146796 5.052776 5.476787 4.584879 2.369017 37 H 5.572524 6.967136 7.937633 7.339264 2.345139 38 H 5.224841 8.683532 8.534151 8.298910 3.430480 39 H 3.644398 7.655703 7.861331 8.165573 4.062203 40 H 5.418359 8.853773 6.920720 7.719042 6.122574 41 H 1.087942 7.618304 8.126149 9.831975 7.654286 31 32 33 34 35 31 H 0.000000 32 H 1.739821 0.000000 33 H 8.783153 8.789940 0.000000 34 H 6.995643 7.024857 1.796065 0.000000 35 H 7.514685 6.569036 5.057992 4.282434 0.000000 36 H 9.177443 8.700874 2.516648 3.061276 3.532497 37 H 9.082169 8.845487 2.471341 2.899378 3.959390 38 H 7.981883 7.400051 4.695951 4.090943 2.404832 39 H 6.875451 6.612499 3.627424 2.604861 3.044039 40 H 6.181817 4.853427 6.830326 5.606407 2.378721 41 H 4.483140 5.261465 5.101353 3.521099 6.211227 36 37 38 39 40 36 H 0.000000 37 H 2.772876 0.000000 38 H 4.105319 2.720929 0.000000 39 H 3.867710 2.416130 1.783526 0.000000 40 H 5.509925 6.107456 4.221211 4.507444 0.000000 41 H 6.470997 5.685056 5.745637 4.041214 6.438580 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.694003 0.159242 1.205573 2 15 0 4.177681 -1.364567 -0.809772 3 8 0 2.897738 -0.503283 -0.321181 4 8 0 1.111662 0.064239 1.356379 5 8 0 3.193159 -1.001794 2.168501 6 8 0 5.075758 -0.414844 -1.721500 7 8 0 3.523202 -2.339242 -1.906313 8 8 0 -0.277859 4.176488 -0.880796 9 8 0 -0.487966 1.122654 -0.864920 10 8 0 3.286034 1.507916 1.304684 11 8 0 4.918637 -1.967871 0.323892 12 7 0 -5.550351 -2.973895 -0.013593 13 7 0 -2.762661 0.552724 -1.118851 14 7 0 -4.105303 -1.076285 -1.938836 15 7 0 -4.454894 -1.822850 1.684247 16 7 0 -2.985997 0.052585 1.283054 17 6 0 0.308434 1.270065 1.438442 18 6 0 -1.785088 1.628320 -1.165555 19 6 0 0.179342 1.964550 0.085018 20 6 0 -0.649070 3.266897 0.150338 21 6 0 -2.054476 2.771537 -0.173650 22 6 0 -4.695489 -1.995040 0.371612 23 6 0 -3.237745 -0.147571 -0.020390 24 6 0 -4.068922 -1.136556 -0.555871 25 6 0 -3.314570 -0.073968 -2.224160 26 6 0 -3.633581 -0.829760 2.052611 27 1 0 3.995188 -1.455813 1.799776 28 1 0 2.823677 -2.902364 -1.532803 29 1 0 4.588797 -0.009056 -2.458665 30 1 0 0.643376 4.443045 -0.732185 31 1 0 -5.841731 -3.648088 0.678757 32 1 0 -5.610828 -3.217050 -0.990934 33 1 0 0.759476 1.951431 2.166451 34 1 0 -0.665088 0.923999 1.791151 35 1 0 -1.792163 1.989367 -2.200583 36 1 0 1.182303 2.176186 -0.304221 37 1 0 -0.590199 3.747661 1.137149 38 1 0 -2.669873 3.562671 -0.607612 39 1 0 -2.540589 2.382856 0.723660 40 1 0 -3.086971 0.276040 -3.223471 41 1 0 -3.472129 -0.731912 3.124048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635884 0.0965947 0.0869856 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.2323657522 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) SCF Done: E(RB+HF-LYP) = -2023.74596677 A.U. after 8 cycles Convg = 0.5464D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000157338 RMS 0.000015123 Step number 59 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.37D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00070 0.00221 0.00254 0.00328 0.00379 Eigenvalues --- 0.00415 0.00443 0.00481 0.00754 0.01005 Eigenvalues --- 0.01152 0.01460 0.02096 0.02194 0.02226 Eigenvalues --- 0.02333 0.02350 0.02408 0.02877 0.02970 Eigenvalues --- 0.03077 0.03327 0.03737 0.04230 0.04383 Eigenvalues --- 0.04898 0.04979 0.05185 0.05355 0.05441 Eigenvalues --- 0.05568 0.05959 0.06001 0.06306 0.06682 Eigenvalues --- 0.06996 0.07553 0.08042 0.09334 0.11659 Eigenvalues --- 0.11761 0.13553 0.14340 0.14769 0.15024 Eigenvalues --- 0.15498 0.15761 0.15927 0.15968 0.16000 Eigenvalues --- 0.16010 0.16096 0.16142 0.16290 0.16640 Eigenvalues --- 0.16797 0.17433 0.18456 0.19634 0.19988 Eigenvalues --- 0.21192 0.21675 0.23142 0.23567 0.23769 Eigenvalues --- 0.24007 0.24223 0.24864 0.24957 0.25034 Eigenvalues --- 0.25129 0.25365 0.25900 0.27415 0.28018 Eigenvalues --- 0.29301 0.31553 0.33842 0.34117 0.34244 Eigenvalues --- 0.34269 0.34387 0.34510 0.34565 0.35565 Eigenvalues --- 0.38665 0.39729 0.41470 0.42328 0.43328 Eigenvalues --- 0.44037 0.44374 0.44773 0.50014 0.50764 Eigenvalues --- 0.51085 0.51168 0.52096 0.53237 0.53513 Eigenvalues --- 0.54719 0.56341 0.56428 0.60206 0.61102 Eigenvalues --- 0.61992 0.63879 0.74865 0.76569 0.77273 Eigenvalues --- 0.78674 0.85721 0.90538 0.98080 0.99635 Eigenvalues --- 1.00906 1.102121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.143 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.55467 -1.50495 -1.31829 0.92974 0.90395 DIIS coeff's: -1.40628 1.28563 -0.35338 -1.04214 0.56750 DIIS coeff's: 0.74980 -0.38819 -0.14281 0.11294 0.00794 DIIS coeff's: 0.03811 -0.08066 0.06105 0.01119 0.00570 DIIS coeff's: 0.02872 -0.00881 -0.00585 -0.00612 0.00688 DIIS coeff's: -0.00632 Cosine: 0.609 > 0.500 Length: 2.163 GDIIS step was calculated using 26 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.00327519 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16856 -0.00016 0.00011 -0.00006 0.00005 3.16861 R2 3.00910 -0.00000 -0.00009 0.00002 -0.00007 3.00903 R3 3.00246 0.00008 0.00010 0.00007 0.00017 3.00263 R4 2.78966 -0.00000 -0.00004 0.00003 -0.00001 2.78965 R5 3.05808 0.00006 -0.00004 0.00004 -0.00000 3.05808 R6 3.01159 -0.00003 -0.00012 0.00000 -0.00011 3.01147 R7 3.03578 0.00004 0.00002 0.00007 0.00009 3.03587 R8 2.80176 -0.00002 0.00001 0.00000 0.00001 2.80177 R9 2.74233 -0.00000 -0.00021 0.00003 -0.00017 2.74216 R10 1.87583 -0.00004 -0.00003 -0.00001 -0.00004 1.87579 R11 1.83723 0.00001 0.00002 -0.00002 0.00001 1.83723 R12 1.83795 0.00001 0.00002 -0.00002 0.00000 1.83795 R13 2.69138 0.00000 0.00002 0.00002 0.00004 2.69142 R14 1.83392 0.00000 0.00002 -0.00001 0.00001 1.83393 R15 2.69152 -0.00002 0.00017 -0.00006 0.00010 2.69162 R16 2.70994 0.00003 0.00012 -0.00002 0.00010 2.71004 R17 2.56149 -0.00001 -0.00001 0.00000 -0.00001 2.56148 R18 1.90739 -0.00000 0.00003 -0.00002 0.00001 1.90741 R19 1.90664 -0.00000 0.00002 -0.00001 0.00001 1.90665 R20 2.74807 0.00001 -0.00016 0.00005 -0.00012 2.74795 R21 2.62035 0.00000 0.00005 -0.00002 0.00003 2.62038 R22 2.61784 0.00000 0.00006 -0.00002 0.00004 2.61787 R23 2.61681 0.00000 0.00001 0.00000 0.00002 2.61683 R24 2.47208 -0.00000 -0.00003 0.00001 -0.00002 2.47206 R25 2.54275 0.00000 0.00001 -0.00000 0.00001 2.54276 R26 2.53285 -0.00000 -0.00000 0.00000 -0.00000 2.53285 R27 2.53703 0.00000 0.00002 -0.00001 0.00000 2.53703 R28 2.52836 0.00000 -0.00000 0.00000 -0.00000 2.52836 R29 2.88499 -0.00000 0.00003 0.00002 0.00005 2.88504 R30 2.06810 0.00000 0.00001 0.00002 0.00002 2.06813 R31 2.06310 -0.00000 0.00000 -0.00001 -0.00001 2.06309 R32 2.90514 0.00000 -0.00002 0.00001 -0.00001 2.90513 R33 2.07155 0.00000 -0.00000 -0.00000 -0.00000 2.07154 R34 2.91939 -0.00001 -0.00011 0.00002 -0.00009 2.91930 R35 2.07201 -0.00001 -0.00002 -0.00001 -0.00003 2.07198 R36 2.88176 0.00000 -0.00001 0.00001 -0.00000 2.88176 R37 2.07732 0.00000 0.00000 0.00001 0.00001 2.07733 R38 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R39 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R40 2.66566 -0.00000 0.00000 -0.00000 -0.00000 2.66565 R41 2.64270 -0.00000 -0.00003 0.00001 -0.00002 2.64268 R42 2.04661 0.00000 0.00001 -0.00001 0.00001 2.04662 R43 2.05591 0.00000 0.00002 -0.00001 0.00001 2.05592 A1 1.75525 0.00002 0.00010 -0.00005 0.00005 1.75529 A2 1.79768 0.00000 -0.00011 0.00002 -0.00009 1.79758 A3 1.95346 -0.00000 0.00005 0.00002 0.00008 1.95354 A4 1.78359 -0.00002 -0.00007 -0.00006 -0.00014 1.78346 A5 2.03384 0.00001 0.00001 0.00009 0.00010 2.03394 A6 2.09546 0.00000 0.00001 -0.00002 -0.00001 2.09545 A7 1.87682 -0.00000 0.00024 -0.00004 0.00020 1.87702 A8 1.77907 -0.00001 -0.00005 -0.00000 -0.00006 1.77901 A9 1.96166 0.00000 -0.00013 -0.00002 -0.00015 1.96151 A10 1.77282 -0.00000 -0.00016 0.00001 -0.00015 1.77266 A11 1.98047 -0.00000 -0.00001 0.00010 0.00009 1.98056 A12 2.06990 0.00001 0.00013 -0.00005 0.00007 2.06998 A13 2.19115 0.00001 -0.00021 -0.00007 -0.00029 2.19086 A14 2.10111 0.00002 0.00015 -0.00006 0.00009 2.10120 A15 1.94222 0.00000 -0.00020 -0.00011 -0.00030 1.94192 A16 1.98259 0.00001 0.00018 -0.00011 0.00008 1.98267 A17 1.96294 -0.00001 0.00009 -0.00016 -0.00008 1.96286 A18 1.88806 0.00000 -0.00004 0.00005 0.00001 1.88807 A19 1.93390 0.00000 -0.00007 0.00002 -0.00004 1.93386 A20 2.05951 0.00000 -0.00007 0.00006 -0.00003 2.05947 A21 2.07958 0.00000 -0.00004 0.00002 -0.00004 2.07955 A22 2.07850 -0.00000 -0.00007 0.00004 -0.00005 2.07845 A23 2.25146 0.00000 -0.00006 0.00003 -0.00002 2.25143 A24 2.18560 -0.00000 0.00007 -0.00004 0.00003 2.18563 A25 1.84118 -0.00000 -0.00003 0.00001 -0.00001 1.84117 A26 1.80832 0.00000 0.00001 -0.00001 0.00001 1.80832 A27 2.06291 -0.00000 0.00000 -0.00001 -0.00000 2.06290 A28 1.94910 -0.00000 -0.00001 -0.00000 -0.00001 1.94909 A29 1.95483 0.00001 0.00030 -0.00005 0.00025 1.95507 A30 1.90375 -0.00001 -0.00002 0.00006 0.00003 1.90378 A31 1.82187 -0.00000 -0.00014 -0.00000 -0.00014 1.82173 A32 1.91916 0.00000 -0.00005 0.00004 -0.00002 1.91914 A33 1.93393 -0.00001 -0.00006 -0.00000 -0.00006 1.93387 A34 1.92832 0.00000 -0.00003 -0.00004 -0.00007 1.92825 A35 1.92073 0.00001 -0.00006 0.00003 -0.00003 1.92070 A36 1.86232 0.00000 -0.00002 -0.00001 -0.00003 1.86229 A37 1.89875 -0.00000 -0.00002 -0.00002 -0.00004 1.89871 A38 1.99490 -0.00001 0.00006 -0.00002 0.00005 1.99495 A39 1.84376 -0.00000 0.00011 -0.00004 0.00008 1.84384 A40 1.94244 0.00000 -0.00008 0.00005 -0.00003 1.94240 A41 1.93856 0.00000 -0.00009 0.00005 -0.00005 1.93851 A42 1.84772 -0.00001 -0.00002 0.00001 -0.00001 1.84771 A43 1.87949 -0.00000 -0.00004 0.00004 0.00000 1.87949 A44 1.97289 0.00001 0.00003 -0.00001 0.00002 1.97291 A45 1.90199 -0.00000 0.00005 -0.00009 -0.00004 1.90195 A46 1.92069 0.00000 0.00006 0.00001 0.00008 1.92077 A47 1.94768 -0.00000 -0.00003 0.00002 -0.00001 1.94767 A48 1.86905 -0.00000 -0.00005 0.00002 -0.00003 1.86902 A49 1.93548 0.00000 -0.00007 0.00005 -0.00002 1.93547 A50 1.78377 0.00000 0.00005 -0.00004 0.00002 1.78379 A51 1.95835 -0.00000 0.00004 -0.00001 0.00004 1.95839 A52 1.96291 0.00000 0.00006 -0.00006 0.00000 1.96291 A53 1.78968 0.00000 -0.00004 0.00002 -0.00002 1.78967 A54 1.96169 -0.00000 -0.00000 -0.00002 -0.00002 1.96167 A55 1.92142 0.00000 -0.00002 0.00005 0.00003 1.92145 A56 1.94807 -0.00000 -0.00001 -0.00001 -0.00002 1.94806 A57 1.92974 0.00000 0.00006 -0.00003 0.00003 1.92978 A58 1.91078 0.00000 0.00002 -0.00002 -0.00000 1.91078 A59 2.07420 0.00000 0.00001 -0.00001 0.00001 2.07420 A60 2.13267 0.00000 0.00000 0.00000 0.00001 2.13268 A61 2.07614 -0.00000 -0.00001 0.00000 -0.00001 2.07613 A62 2.25180 0.00000 -0.00001 0.00001 -0.00000 2.25180 A63 1.83119 0.00000 0.00000 -0.00001 -0.00000 1.83119 A64 2.20018 -0.00000 0.00000 -0.00000 0.00000 2.20018 A65 2.30699 -0.00000 -0.00003 -0.00000 -0.00003 2.30697 A66 1.94684 0.00000 0.00001 -0.00000 0.00001 1.94685 A67 2.02933 0.00000 0.00001 0.00000 0.00002 2.02934 A68 1.99699 0.00000 -0.00000 0.00000 -0.00000 1.99699 A69 2.10167 -0.00000 -0.00006 0.00003 -0.00004 2.10163 A70 2.18450 0.00000 0.00007 -0.00003 0.00004 2.18454 A71 2.24867 0.00000 0.00001 0.00001 0.00001 2.24868 A72 2.01334 -0.00000 0.00001 -0.00002 -0.00000 2.01333 A73 2.02118 -0.00000 -0.00002 0.00001 -0.00001 2.02117 D1 -2.57805 -0.00000 -0.00123 -0.00020 -0.00143 -2.57948 D2 -0.74054 -0.00002 -0.00130 -0.00028 -0.00158 -0.74213 D3 1.53403 -0.00002 -0.00133 -0.00028 -0.00161 1.53241 D4 -2.00182 0.00000 0.00066 -0.00010 0.00056 -2.00126 D5 2.43259 0.00000 0.00076 -0.00008 0.00068 2.43327 D6 0.11312 0.00002 0.00080 -0.00006 0.00074 0.11386 D7 0.69253 0.00001 0.00095 0.00046 0.00141 0.69395 D8 2.50822 0.00003 0.00101 0.00039 0.00140 2.50962 D9 -1.49255 0.00001 0.00096 0.00043 0.00140 -1.49116 D10 -1.80332 0.00001 0.00072 -0.00019 0.00053 -1.80279 D11 2.62335 0.00002 0.00085 -0.00019 0.00066 2.62401 D12 0.38864 0.00001 0.00080 -0.00011 0.00069 0.38933 D13 -0.94765 -0.00002 -0.00305 -0.00112 -0.00417 -0.95182 D14 0.91326 -0.00003 -0.00310 -0.00113 -0.00423 0.90903 D15 -3.12835 -0.00003 -0.00306 -0.00113 -0.00419 -3.13255 D16 -1.04257 -0.00002 -0.00058 -0.00030 -0.00088 -1.04345 D17 -2.97906 -0.00001 -0.00077 -0.00026 -0.00103 -2.98009 D18 1.12106 -0.00002 -0.00071 -0.00037 -0.00107 1.11999 D19 1.29659 0.00001 -0.00395 0.00008 -0.00387 1.29272 D20 -0.83200 0.00000 -0.00406 0.00003 -0.00403 -0.83603 D21 -2.89318 0.00000 -0.00394 0.00005 -0.00390 -2.89708 D22 -1.11883 -0.00000 0.00118 -0.00011 0.00108 -1.11775 D23 -3.05736 -0.00000 0.00116 -0.00008 0.00108 -3.05628 D24 1.07829 -0.00001 0.00116 -0.00006 0.00111 1.07939 D25 -2.32927 0.00001 -0.00014 0.00005 -0.00010 -2.32937 D26 -0.15578 0.00000 -0.00012 0.00004 -0.00008 -0.15585 D27 1.94160 0.00000 -0.00024 0.00008 -0.00015 1.94145 D28 1.91937 0.00000 0.00001 -0.00001 -0.00001 1.91936 D29 -0.22842 -0.00000 0.00004 -0.00003 0.00000 -0.22842 D30 -2.28251 0.00000 -0.00001 -0.00007 -0.00008 -2.28259 D31 -0.19640 0.00000 -0.00036 0.00011 -0.00025 -0.19666 D32 2.96530 0.00000 -0.00039 0.00021 -0.00018 2.96512 D33 -2.95372 -0.00000 0.00031 -0.00022 0.00009 -2.95363 D34 0.20799 -0.00000 0.00028 -0.00011 0.00016 0.20815 D35 1.22094 0.00000 -0.00010 0.00014 0.00004 1.22098 D36 -0.87400 -0.00000 -0.00008 0.00014 0.00006 -0.87394 D37 -3.01543 0.00000 -0.00009 0.00011 0.00002 -3.01541 D38 -1.79804 0.00000 0.00001 0.00010 0.00011 -1.79793 D39 2.39020 -0.00000 0.00004 0.00009 0.00013 2.39034 D40 0.24877 0.00000 0.00002 0.00007 0.00009 0.24886 D41 0.09039 0.00000 -0.00000 0.00002 0.00002 0.09041 D42 -3.05736 0.00000 0.00010 -0.00002 0.00008 -3.05728 D43 3.12812 0.00000 -0.00009 0.00005 -0.00004 3.12808 D44 -0.01963 0.00000 0.00001 0.00002 0.00003 -0.01961 D45 3.06445 -0.00000 -0.00008 -0.00000 -0.00008 3.06437 D46 -0.08401 -0.00000 -0.00012 0.00004 -0.00008 -0.08408 D47 0.02165 -0.00000 0.00002 -0.00004 -0.00003 0.02163 D48 -3.12680 -0.00000 -0.00002 0.00000 -0.00002 -3.12682 D49 -3.13511 -0.00000 0.00013 -0.00005 0.00008 -3.13502 D50 -0.00045 -0.00000 0.00004 -0.00004 0.00001 -0.00044 D51 -0.01318 0.00000 -0.00004 0.00005 0.00001 -0.01317 D52 3.13566 0.00000 0.00000 0.00000 0.00000 3.13566 D53 -3.11295 0.00000 -0.00003 0.00008 0.00005 -3.11290 D54 0.00919 -0.00000 0.00000 -0.00002 -0.00002 0.00917 D55 -0.00307 -0.00000 0.00003 -0.00004 -0.00001 -0.00309 D56 3.14091 -0.00000 0.00002 -0.00005 -0.00002 3.14088 D57 3.13848 -0.00000 0.00016 -0.00009 0.00007 3.13855 D58 0.00425 -0.00000 0.00003 -0.00004 -0.00001 0.00424 D59 -0.00365 0.00000 -0.00005 0.00008 0.00003 -0.00362 D60 3.13555 0.00000 -0.00004 0.00008 0.00004 3.13559 D61 1.08701 0.00000 -0.00033 0.00000 -0.00033 1.08667 D62 -3.12218 -0.00000 -0.00041 0.00004 -0.00037 -3.12255 D63 -0.98078 0.00000 -0.00026 -0.00002 -0.00028 -0.98106 D64 -3.07643 0.00000 -0.00021 0.00006 -0.00014 -3.07658 D65 -1.00244 -0.00000 -0.00028 0.00010 -0.00017 -1.00261 D66 1.13897 0.00000 -0.00013 0.00004 -0.00009 1.13888 D67 -0.93961 0.00000 -0.00031 0.00004 -0.00028 -0.93989 D68 1.13439 -0.00000 -0.00039 0.00008 -0.00031 1.13408 D69 -3.00739 0.00000 -0.00024 0.00002 -0.00023 -3.00762 D70 0.47548 -0.00000 0.00014 -0.00003 0.00011 0.47559 D71 2.56972 -0.00000 0.00010 -0.00003 0.00007 2.56978 D72 -1.57844 -0.00000 0.00010 -0.00003 0.00007 -1.57837 D73 2.60278 0.00001 0.00009 -0.00000 0.00008 2.60286 D74 -1.58617 0.00000 0.00005 -0.00001 0.00004 -1.58613 D75 0.54886 0.00000 0.00005 -0.00001 0.00005 0.54890 D76 -1.59356 0.00000 0.00022 -0.00002 0.00020 -1.59337 D77 0.50067 -0.00000 0.00018 -0.00003 0.00015 0.50082 D78 2.63570 -0.00000 0.00018 -0.00003 0.00016 2.63586 D79 -1.47676 0.00000 0.00011 -0.00001 0.00011 -1.47666 D80 0.51531 -0.00000 0.00008 0.00000 0.00008 0.51539 D81 2.62196 0.00000 0.00020 -0.00009 0.00011 2.62206 D82 2.68052 -0.00000 0.00023 -0.00006 0.00016 2.68068 D83 -1.61060 -0.00000 0.00019 -0.00006 0.00014 -1.61046 D84 0.49605 0.00000 0.00031 -0.00015 0.00016 0.49621 D85 0.54956 -0.00000 0.00009 0.00005 0.00014 0.54970 D86 2.54163 -0.00000 0.00005 0.00006 0.00011 2.54175 D87 -1.63491 -0.00000 0.00017 -0.00003 0.00014 -1.63477 D88 1.46160 -0.00000 -0.00018 0.00004 -0.00014 1.46146 D89 -0.64207 -0.00000 -0.00015 0.00005 -0.00010 -0.64217 D90 -2.77358 -0.00000 -0.00020 0.00010 -0.00011 -2.77369 D91 -0.58764 -0.00000 -0.00015 0.00002 -0.00013 -0.58778 D92 -2.69131 0.00000 -0.00012 0.00003 -0.00009 -2.69140 D93 1.46036 -0.00000 -0.00017 0.00008 -0.00010 1.46026 D94 -2.69112 -0.00000 -0.00027 0.00008 -0.00019 -2.69131 D95 1.48839 -0.00000 -0.00023 0.00009 -0.00014 1.48825 D96 -0.64312 -0.00000 -0.00029 0.00014 -0.00015 -0.64327 D97 -0.03575 0.00000 -0.00007 -0.00004 -0.00011 -0.03586 D98 3.11304 -0.00000 0.00002 -0.00006 -0.00004 3.11300 D99 3.12597 0.00000 -0.00010 0.00006 -0.00004 3.12594 D100 -0.00842 0.00000 -0.00001 0.00005 0.00004 -0.00838 D101 0.01312 0.00000 -0.00003 0.00001 -0.00002 0.01310 D102 -3.13420 0.00000 -0.00011 0.00002 -0.00008 -3.13429 D103 -3.13439 -0.00000 0.00006 -0.00002 0.00004 -3.13435 D104 0.00147 -0.00000 -0.00001 -0.00001 -0.00002 0.00144 Item Value Threshold Converged? Maximum Force 0.000157 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.024220 0.010000 NO RMS Displacement 0.003278 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929809 0.000000 3 O 1.676758 1.618264 0.000000 4 O 1.592309 4.017062 2.515265 0.000000 5 O 1.588924 3.157971 2.556227 2.475505 0.000000 6 O 3.816786 1.593603 2.590988 5.041361 4.361789 7 O 4.076097 1.606514 2.504892 4.716521 4.301492 8 O 5.413343 7.108810 5.682373 4.883471 6.938321 9 O 3.913395 5.282959 3.790586 2.934853 5.219947 10 O 1.476222 3.675635 2.615260 2.610552 2.655902 11 O 3.201306 1.482635 2.577697 4.437488 2.704542 12 N 8.901361 9.885343 8.800325 7.448497 9.225283 13 N 5.941343 7.200932 5.807204 4.623183 6.977335 14 N 7.589156 8.356753 7.202896 6.274654 8.374231 15 N 7.432985 8.992355 7.729172 5.886190 7.708438 16 N 5.680602 7.592646 6.119485 4.097867 6.331594 17 C 2.641752 5.192717 3.597705 1.451088 3.743898 18 C 5.273812 6.676284 5.209387 4.146954 6.542186 19 C 3.290204 5.277417 3.692456 2.469312 4.712898 20 C 4.683545 6.756357 5.196704 3.848639 6.086674 21 C 5.590658 7.503555 5.936014 4.437714 6.874075 22 C 7.740242 8.967347 7.762850 6.239047 8.151888 23 C 6.062836 7.550535 6.147504 4.566640 6.846726 24 C 7.105202 8.246994 6.992648 5.650812 7.757284 25 C 6.919034 7.725589 6.504485 5.694597 7.904844 26 C 6.459661 8.332554 6.952551 4.878048 6.831366 27 H 2.157303 2.618076 2.571257 3.289800 0.992623 28 H 4.110168 2.172760 2.689014 4.482701 4.177079 29 H 4.130899 2.173767 2.771910 5.164486 4.936152 30 H 5.127447 6.797511 5.451142 4.873821 6.673334 31 H 9.359297 10.376791 9.334851 7.910618 9.532174 32 H 9.227360 9.956023 8.948338 7.839546 9.612257 33 H 2.808241 5.617411 4.098823 2.083638 3.827394 34 H 3.494707 5.953487 4.379622 2.020965 4.329698 35 H 5.919216 6.981671 5.629022 4.978991 7.270699 36 H 2.935648 4.664179 3.181479 2.687857 4.498668 37 H 4.864894 7.256395 5.689099 4.063573 6.159073 38 H 6.604484 8.435059 6.897308 5.513135 7.931279 39 H 5.706603 7.841176 6.241879 4.371729 6.813227 40 H 7.279646 7.821032 6.689818 6.216654 8.373508 41 H 6.519276 8.622656 7.242122 4.976303 6.741059 6 7 8 9 10 6 O 0.000000 7 O 2.479330 0.000000 8 O 7.098910 7.613329 0.000000 9 O 5.828273 5.397144 3.061023 0.000000 10 O 4.006103 5.016279 4.956210 4.365431 0.000000 11 O 2.573008 2.656978 8.134390 6.336414 3.961930 12 N 11.052927 9.281244 8.926206 6.567519 9.993353 13 N 7.911839 6.958058 4.400120 2.358685 6.582124 14 N 9.196140 7.723742 6.584681 4.367246 8.471228 15 N 10.211641 8.756948 7.747158 5.559634 8.435415 16 N 8.610590 7.628144 5.387247 3.463930 6.438317 17 C 5.961551 5.878221 3.764347 2.441632 2.990277 18 C 7.172284 6.664718 2.974086 1.424346 5.637962 19 C 5.732338 5.802530 2.456495 1.434093 3.365288 20 C 7.056003 7.284586 1.424237 2.377908 4.460119 21 C 7.956295 7.758679 2.372817 2.377120 5.681256 22 C 10.108413 8.527201 7.692225 5.380603 8.764542 23 C 8.482099 7.347098 5.310139 3.144472 6.857586 24 C 9.237439 7.796584 6.534855 4.245218 8.031636 25 C 8.401148 7.202764 5.393572 3.356902 7.645423 26 C 9.495697 8.311343 6.702837 4.713611 7.342459 27 H 3.828361 3.839492 7.559005 5.815690 3.086653 28 H 3.360736 0.972602 7.758700 5.255107 5.264743 29 H 0.972222 2.619189 6.609723 5.434290 4.264143 30 H 6.647088 7.462425 0.970472 3.509645 4.439889 31 H 11.627297 9.793474 9.726800 7.335027 10.500569 32 H 11.061099 9.211573 9.116682 6.714904 10.329087 33 H 6.274172 6.531466 3.913290 3.381195 2.708915 34 H 6.860310 6.469077 4.226914 2.669432 4.024424 35 H 7.283076 6.857378 2.969258 2.058199 6.183960 36 H 4.884099 5.334199 2.542847 2.052866 2.726124 37 H 7.588439 7.952742 2.086527 3.302985 4.479950 38 H 8.772346 8.650582 2.484569 3.283414 6.581696 39 H 8.469635 8.120399 3.303262 2.885295 5.919534 40 H 8.316278 7.222364 5.346966 3.610257 7.908754 41 H 9.827313 8.760281 7.094710 5.315641 7.350284 11 12 13 14 15 11 O 0.000000 12 N 10.519149 0.000000 13 N 8.208137 4.629240 0.000000 14 N 9.341059 3.065215 2.264675 0.000000 15 N 9.471044 2.325425 4.045301 3.715678 0.000000 16 N 8.213424 4.173347 2.463582 3.592743 2.415761 17 C 5.742709 7.378611 4.060315 6.032583 5.684647 18 C 7.748187 6.056713 1.454153 3.646353 5.211447 19 C 6.160971 7.564833 3.478232 5.630328 6.194988 20 C 7.642380 7.937066 3.666690 5.930696 6.537823 21 C 8.443526 6.727324 2.513559 4.704018 5.506538 22 C 9.611240 1.355477 3.528240 2.555495 1.345568 23 C 8.361175 3.651884 1.386643 2.301221 2.682124 24 C 9.065001 2.421675 2.208379 1.384764 2.374460 25 C 8.819145 4.277232 1.385319 1.308156 4.431093 26 C 8.798021 3.541257 3.567631 4.026769 1.340326 27 H 1.815175 9.833847 7.628773 8.927957 8.459609 28 H 2.950855 8.503485 6.578638 7.171438 8.024785 29 H 3.418897 10.831741 7.484565 8.762098 10.104049 30 H 7.774997 9.689224 5.184535 7.379666 8.431443 31 H 10.893388 1.009357 5.509873 4.059662 2.503158 32 H 10.680174 1.008954 4.726453 2.783484 3.230557 33 H 6.005614 8.296137 5.015571 7.048910 6.455092 34 H 6.457133 6.505208 3.606429 5.454364 4.681877 35 H 8.184973 6.598579 2.043521 3.849388 6.059303 36 H 5.612693 8.481420 4.343043 6.419381 7.191880 37 H 7.979228 8.432640 4.474070 6.714855 6.802097 38 H 9.433465 7.167775 3.054420 5.035170 6.119018 39 H 8.642840 6.188537 2.606500 4.637224 4.719692 40 H 9.033593 5.189759 2.147357 2.125117 5.510202 41 H 8.931652 4.380674 4.489537 5.113928 2.056454 16 17 18 19 20 16 N 0.000000 17 C 3.515658 0.000000 18 C 3.149681 3.360383 0.000000 19 C 3.887234 1.526698 2.352916 0.000000 20 C 4.132347 2.561907 2.388919 1.544829 0.000000 21 C 3.222095 3.230503 1.537328 2.389139 1.524963 22 C 2.818849 6.069395 4.895043 6.286820 6.641586 23 C 1.342537 4.088203 2.564199 4.018566 4.288238 24 C 2.443027 5.378656 3.637534 5.298597 5.619994 25 C 3.524864 5.324227 2.521439 4.657834 4.889208 26 C 1.337952 4.508414 4.451422 5.120362 5.413776 27 H 7.161417 4.599301 7.189600 5.402198 6.824833 28 H 7.096942 5.707981 6.472498 5.772356 7.278710 29 H 8.443608 5.930017 6.699753 5.459139 6.706070 30 H 6.042164 3.858795 3.742169 2.650177 1.957724 31 H 4.713311 7.911231 6.906303 8.252629 8.663709 32 H 4.769812 7.814845 6.176017 7.844183 8.243936 33 H 4.291355 1.094406 4.205015 2.160826 2.789198 34 H 2.530718 1.091742 3.239208 2.169468 2.860186 35 H 4.160764 4.262885 1.096213 3.018472 2.909417 36 H 4.940031 2.149769 3.138139 1.096447 2.179498 37 H 4.406383 2.652773 3.349919 2.208757 1.099277 38 H 3.999284 4.279263 2.199038 3.339409 2.178431 39 H 2.437441 3.140914 2.170095 2.825002 2.165219 40 H 4.513203 5.852373 2.785402 4.946296 5.125484 41 H 2.059373 4.598027 5.178513 5.462618 5.727454 21 22 23 24 25 21 C 0.000000 22 C 5.476547 0.000000 23 C 3.153495 2.385755 0.000000 24 C 4.413292 1.410603 1.398446 0.000000 25 C 3.726890 3.512185 2.206356 2.116916 0.000000 26 C 4.518699 2.304622 2.217963 2.662277 4.354744 27 H 7.638512 8.823594 7.571749 8.406360 8.455698 28 H 7.605081 7.802955 6.823761 7.176372 6.789757 29 H 7.551973 9.897396 8.190700 8.925369 7.895044 30 H 3.222429 8.435898 6.053007 7.304905 6.187594 31 H 7.502105 2.034872 4.418482 3.312828 5.252367 32 H 7.012758 2.046363 3.999371 2.625858 4.083159 33 H 3.750619 6.968028 5.016664 6.345139 6.322856 34 H 3.033594 5.175033 3.324028 4.619666 4.913191 35 H 2.188362 5.560690 3.377797 4.202418 2.564377 36 H 3.293697 7.238989 5.001717 6.213864 5.382478 37 H 2.194341 7.100741 4.850097 6.230958 5.772891 38 H 1.092214 5.995851 3.799029 4.903319 4.031679 39 H 1.092038 4.892258 2.728140 4.044711 3.914796 40 H 4.073737 4.546405 3.234500 3.174244 1.083022 41 H 5.015773 3.266195 3.206845 3.749879 5.390841 26 27 28 29 30 26 C 0.000000 27 H 7.659680 0.000000 28 H 7.666720 3.817289 0.000000 29 H 9.409160 4.538463 3.512132 0.000000 30 H 7.338136 7.239157 7.706863 6.195453 0.000000 31 H 3.834881 10.140411 8.966148 11.473122 10.464458 32 H 4.344151 10.156116 8.449809 10.779606 9.891789 33 H 5.200774 4.713810 6.444854 6.321374 3.824216 34 H 3.457815 5.233621 6.153298 6.821712 4.523351 35 H 5.424742 7.831105 6.758397 6.683029 3.755298 36 H 6.146760 5.050418 5.480418 4.586134 2.368381 37 H 5.572728 6.966884 7.939839 7.341511 2.345545 38 H 5.224754 8.682319 8.534250 8.294966 3.430592 39 H 3.644363 7.655350 7.860574 8.162513 4.062304 40 H 5.418362 8.851055 6.917286 7.705746 6.121746 41 H 1.087948 7.620253 8.122218 9.828627 7.654320 31 32 33 34 35 31 H 0.000000 32 H 1.739807 0.000000 33 H 8.783123 8.789913 0.000000 34 H 6.995689 7.024921 1.796031 0.000000 35 H 7.514690 6.569047 5.057988 4.282385 0.000000 36 H 9.177251 8.700698 2.516588 3.061239 3.532488 37 H 9.082340 8.845602 2.471503 2.899247 3.959261 38 H 7.981924 7.400083 4.695969 4.090660 2.404804 39 H 6.875533 6.612580 3.627411 2.604525 3.044059 40 H 6.181791 4.853398 6.830366 5.606484 2.378795 41 H 4.483140 5.261453 5.101484 3.521156 6.211209 36 37 38 39 40 36 H 0.000000 37 H 2.772857 0.000000 38 H 4.105381 2.720868 0.000000 39 H 3.867691 2.416202 1.783527 0.000000 40 H 5.509894 6.107462 4.221275 4.507557 0.000000 41 H 6.470983 5.685280 5.745522 4.041136 6.438588 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.693625 0.161887 1.205089 2 15 0 4.173448 -1.367461 -0.808614 3 8 0 2.893688 -0.506014 -0.319837 4 8 0 1.111685 0.067550 1.360059 5 8 0 3.194842 -0.996035 2.170842 6 8 0 5.068377 -0.420065 -1.725738 7 8 0 3.517391 -2.346463 -1.900416 8 8 0 -0.276398 4.175833 -0.885721 9 8 0 -0.485825 1.122055 -0.864654 10 8 0 3.286150 1.510763 1.298237 11 8 0 4.917586 -1.966151 0.325421 12 7 0 -5.547741 -2.974313 -0.010790 13 7 0 -2.760173 0.551300 -1.119563 14 7 0 -4.101635 -1.079488 -1.937954 15 7 0 -4.454073 -1.820115 1.686066 16 7 0 -2.985438 0.055132 1.283000 17 6 0 0.308627 1.273577 1.439138 18 6 0 -1.782844 1.626995 -1.167204 19 6 0 0.180548 1.965763 0.084412 20 6 0 -0.648178 3.268000 0.146786 21 6 0 -2.053235 2.771778 -0.177387 22 6 0 -4.693491 -1.994575 0.373513 23 6 0 -3.236027 -0.147274 -0.020320 24 6 0 -4.066430 -1.137405 -0.554849 25 6 0 -3.310962 -0.077431 -2.224296 26 6 0 -3.633403 -0.826139 2.053468 27 1 0 3.996657 -1.450430 1.802167 28 1 0 2.819926 -2.909638 -1.523147 29 1 0 4.580194 -0.020208 -2.465338 30 1 0 0.644981 4.442101 -0.737469 31 1 0 -5.839335 -3.647551 0.682409 32 1 0 -5.607224 -3.219149 -0.987778 33 1 0 0.759060 1.956233 2.166334 34 1 0 -0.665193 0.928193 1.791680 35 1 0 -1.789066 1.986401 -2.202806 36 1 0 1.183802 2.176868 -0.304319 37 1 0 -0.590164 3.750576 1.132770 38 1 0 -2.668478 3.562049 -0.613137 39 1 0 -2.539943 2.384491 0.720206 40 1 0 -3.082584 0.270982 -3.223991 41 1 0 -3.472916 -0.726435 3.124884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634462 0.0966994 0.0870604 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.6091053432 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) 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) = -2023.74596690 A.U. after 9 cycles Convg = 0.8785D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000190583 RMS 0.000018543 Step number 60 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.63D+01 RLast= 1.11D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00064 0.00225 0.00258 0.00318 0.00343 Eigenvalues --- 0.00400 0.00419 0.00473 0.00633 0.01046 Eigenvalues --- 0.01208 0.01436 0.02094 0.02193 0.02226 Eigenvalues --- 0.02333 0.02349 0.02411 0.02876 0.02995 Eigenvalues --- 0.03081 0.03336 0.03741 0.04228 0.04388 Eigenvalues --- 0.04914 0.04989 0.05156 0.05354 0.05449 Eigenvalues --- 0.05557 0.05918 0.06005 0.06320 0.06682 Eigenvalues --- 0.07001 0.07552 0.08049 0.09328 0.11647 Eigenvalues --- 0.11732 0.13224 0.14306 0.14718 0.14913 Eigenvalues --- 0.15450 0.15641 0.15918 0.15966 0.16000 Eigenvalues --- 0.16012 0.16100 0.16147 0.16298 0.16765 Eigenvalues --- 0.16826 0.17410 0.18436 0.19577 0.19950 Eigenvalues --- 0.21241 0.21690 0.23142 0.23555 0.23611 Eigenvalues --- 0.23909 0.24229 0.24861 0.24947 0.25034 Eigenvalues --- 0.25107 0.25372 0.25938 0.27415 0.28018 Eigenvalues --- 0.29275 0.31438 0.33758 0.33996 0.34235 Eigenvalues --- 0.34266 0.34371 0.34497 0.34565 0.35010 Eigenvalues --- 0.38404 0.39732 0.41380 0.42280 0.42779 Eigenvalues --- 0.43325 0.44037 0.44452 0.49896 0.50759 Eigenvalues --- 0.51088 0.51133 0.52080 0.52689 0.53353 Eigenvalues --- 0.53562 0.56188 0.56386 0.61101 0.61760 Eigenvalues --- 0.63865 0.64271 0.75181 0.76249 0.77263 Eigenvalues --- 0.78187 0.83350 0.89925 0.98176 0.99821 Eigenvalues --- 1.00976 1.085391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.367 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.10515 -0.67917 -0.62351 -1.02490 1.30741 DIIS coeff's: 0.51059 -1.63686 1.61190 -0.61215 -0.77525 DIIS coeff's: 0.43704 0.32069 -0.14262 0.12335 0.15765 DIIS coeff's: -0.28419 0.09941 0.07416 -0.00125 -0.00128 DIIS coeff's: 0.02876 0.01483 -0.00387 -0.00043 -0.01350 DIIS coeff's: 0.01312 -0.01067 0.00560 Cosine: 0.612 > 0.500 Length: 2.785 GDIIS step was calculated using 28 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.00202457 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16861 -0.00019 -0.00028 -0.00008 -0.00036 3.16825 R2 3.00903 0.00003 -0.00006 0.00001 -0.00005 3.00897 R3 3.00263 0.00005 0.00030 -0.00000 0.00030 3.00293 R4 2.78965 0.00001 -0.00001 0.00002 0.00001 2.78967 R5 3.05808 0.00005 0.00009 0.00007 0.00016 3.05824 R6 3.01147 0.00000 -0.00016 0.00006 -0.00009 3.01138 R7 3.03587 0.00003 0.00009 0.00003 0.00012 3.03599 R8 2.80177 -0.00003 -0.00003 -0.00001 -0.00004 2.80174 R9 2.74216 0.00006 -0.00010 0.00006 -0.00003 2.74213 R10 1.87579 -0.00004 -0.00017 0.00000 -0.00017 1.87561 R11 1.83723 -0.00000 0.00000 -0.00001 -0.00000 1.83723 R12 1.83795 0.00001 0.00001 -0.00000 0.00000 1.83796 R13 2.69142 -0.00001 0.00003 -0.00003 0.00001 2.69143 R14 1.83393 -0.00000 0.00000 -0.00001 -0.00000 1.83392 R15 2.69162 -0.00003 -0.00001 -0.00003 -0.00004 2.69158 R16 2.71004 0.00002 0.00022 -0.00011 0.00012 2.71016 R17 2.56148 -0.00000 -0.00006 0.00002 -0.00004 2.56144 R18 1.90741 -0.00000 0.00001 -0.00001 -0.00001 1.90740 R19 1.90665 -0.00000 -0.00000 -0.00000 -0.00001 1.90664 R20 2.74795 0.00004 -0.00003 0.00005 0.00001 2.74796 R21 2.62038 -0.00001 0.00003 -0.00002 0.00001 2.62039 R22 2.61787 -0.00001 0.00004 -0.00002 0.00001 2.61789 R23 2.61683 0.00000 0.00002 -0.00000 0.00002 2.61684 R24 2.47206 0.00001 -0.00002 0.00001 -0.00001 2.47205 R25 2.54276 0.00000 0.00002 -0.00000 0.00002 2.54277 R26 2.53285 -0.00000 0.00000 -0.00001 -0.00001 2.53284 R27 2.53703 0.00000 0.00001 0.00000 0.00001 2.53704 R28 2.52836 0.00000 0.00000 0.00000 0.00001 2.52837 R29 2.88504 0.00001 -0.00003 0.00002 -0.00001 2.88503 R30 2.06813 0.00000 0.00000 0.00001 0.00001 2.06814 R31 2.06309 0.00000 0.00001 -0.00001 0.00000 2.06310 R32 2.90513 0.00000 -0.00001 0.00002 0.00002 2.90514 R33 2.07154 0.00000 0.00001 -0.00001 0.00000 2.07154 R34 2.91930 -0.00000 -0.00012 0.00007 -0.00005 2.91925 R35 2.07198 -0.00001 -0.00003 0.00001 -0.00002 2.07196 R36 2.88176 -0.00000 0.00001 -0.00001 -0.00000 2.88176 R37 2.07733 -0.00000 0.00001 -0.00000 0.00001 2.07734 R38 2.06398 0.00000 -0.00000 0.00001 0.00000 2.06399 R39 2.06365 -0.00000 0.00002 -0.00001 0.00000 2.06365 R40 2.66565 -0.00000 -0.00001 0.00001 -0.00001 2.66565 R41 2.64268 0.00000 -0.00004 0.00003 -0.00001 2.64267 R42 2.04662 -0.00000 -0.00000 0.00000 0.00000 2.04662 R43 2.05592 -0.00000 0.00000 -0.00000 0.00000 2.05592 A1 1.75529 0.00003 0.00005 -0.00005 -0.00000 1.75529 A2 1.79758 0.00001 -0.00013 0.00001 -0.00012 1.79746 A3 1.95354 -0.00001 0.00015 0.00001 0.00016 1.95369 A4 1.78346 -0.00003 -0.00005 -0.00006 -0.00010 1.78335 A5 2.03394 0.00001 0.00011 0.00008 0.00018 2.03412 A6 2.09545 -0.00001 -0.00013 -0.00000 -0.00013 2.09532 A7 1.87702 -0.00001 0.00002 0.00004 0.00006 1.87708 A8 1.77901 -0.00001 -0.00003 -0.00004 -0.00007 1.77895 A9 1.96151 0.00001 -0.00011 -0.00002 -0.00014 1.96137 A10 1.77266 -0.00000 -0.00014 0.00002 -0.00012 1.77255 A11 1.98056 -0.00001 0.00020 -0.00002 0.00018 1.98074 A12 2.06998 0.00001 0.00005 0.00003 0.00007 2.07005 A13 2.19086 0.00000 -0.00042 -0.00020 -0.00062 2.19024 A14 2.10120 0.00006 0.00012 -0.00004 0.00007 2.10127 A15 1.94192 0.00001 -0.00029 -0.00013 -0.00042 1.94150 A16 1.98267 0.00000 0.00019 -0.00010 0.00008 1.98275 A17 1.96286 0.00001 -0.00008 0.00002 -0.00006 1.96279 A18 1.88807 0.00000 0.00004 -0.00006 -0.00002 1.88804 A19 1.93386 0.00000 -0.00001 -0.00001 -0.00002 1.93383 A20 2.05947 0.00000 0.00006 0.00003 0.00012 2.05959 A21 2.07955 0.00000 0.00006 0.00002 0.00011 2.07966 A22 2.07845 -0.00000 0.00004 0.00005 0.00011 2.07856 A23 2.25143 0.00000 -0.00006 0.00006 0.00000 2.25143 A24 2.18563 -0.00000 0.00008 -0.00009 -0.00001 2.18562 A25 1.84117 -0.00000 -0.00002 0.00001 -0.00001 1.84116 A26 1.80832 -0.00000 0.00001 -0.00001 -0.00001 1.80832 A27 2.06290 -0.00000 -0.00001 -0.00000 -0.00001 2.06289 A28 1.94909 0.00000 -0.00002 0.00002 0.00000 1.94909 A29 1.95507 0.00004 -0.00006 -0.00004 -0.00010 1.95498 A30 1.90378 -0.00003 -0.00005 0.00007 0.00003 1.90380 A31 1.82173 -0.00000 0.00015 -0.00009 0.00006 1.82178 A32 1.91914 0.00002 0.00009 -0.00002 0.00006 1.91920 A33 1.93387 -0.00003 -0.00009 0.00007 -0.00002 1.93385 A34 1.92825 0.00000 -0.00003 -0.00000 -0.00003 1.92822 A35 1.92070 0.00001 -0.00001 0.00005 0.00004 1.92075 A36 1.86229 0.00000 -0.00000 0.00003 0.00003 1.86232 A37 1.89871 -0.00000 0.00002 -0.00002 0.00000 1.89871 A38 1.99495 -0.00001 -0.00004 0.00003 -0.00001 1.99493 A39 1.84384 0.00000 0.00005 -0.00009 -0.00004 1.84381 A40 1.94240 0.00000 -0.00002 -0.00000 -0.00002 1.94238 A41 1.93851 -0.00001 -0.00012 0.00006 -0.00006 1.93845 A42 1.84771 -0.00000 -0.00005 -0.00000 -0.00005 1.84765 A43 1.87949 0.00000 -0.00011 0.00002 -0.00010 1.87939 A44 1.97291 0.00000 0.00008 -0.00002 0.00007 1.97298 A45 1.90195 0.00001 -0.00001 0.00001 -0.00000 1.90194 A46 1.92077 -0.00000 0.00020 -0.00006 0.00014 1.92090 A47 1.94767 -0.00000 -0.00005 0.00005 -0.00001 1.94766 A48 1.86902 0.00000 0.00003 -0.00007 -0.00004 1.86898 A49 1.93547 0.00000 -0.00003 0.00002 -0.00001 1.93546 A50 1.78379 -0.00000 0.00007 -0.00005 0.00002 1.78381 A51 1.95839 0.00000 -0.00001 0.00005 0.00003 1.95842 A52 1.96291 0.00000 0.00001 -0.00001 -0.00000 1.96291 A53 1.78967 0.00000 -0.00001 -0.00003 -0.00004 1.78963 A54 1.96167 0.00000 0.00000 0.00001 0.00001 1.96168 A55 1.92145 -0.00000 -0.00000 0.00001 0.00001 1.92146 A56 1.94806 -0.00000 -0.00001 0.00002 0.00000 1.94806 A57 1.92978 -0.00000 0.00003 -0.00002 0.00000 1.92978 A58 1.91078 0.00000 -0.00001 0.00001 0.00001 1.91079 A59 2.07420 -0.00000 0.00001 -0.00001 0.00000 2.07421 A60 2.13268 0.00000 0.00002 -0.00001 0.00001 2.13268 A61 2.07613 0.00000 -0.00003 0.00002 -0.00001 2.07612 A62 2.25180 -0.00000 -0.00001 0.00002 0.00001 2.25181 A63 1.83119 0.00000 0.00001 -0.00001 0.00000 1.83119 A64 2.20018 -0.00000 -0.00000 -0.00001 -0.00002 2.20016 A65 2.30697 0.00000 -0.00004 0.00002 -0.00003 2.30694 A66 1.94685 -0.00000 0.00000 0.00000 0.00000 1.94686 A67 2.02934 0.00000 0.00004 -0.00002 0.00002 2.02937 A68 1.99699 0.00000 -0.00000 0.00001 0.00001 1.99700 A69 2.10163 0.00000 -0.00004 0.00002 -0.00002 2.10161 A70 2.18454 -0.00000 0.00005 -0.00004 0.00001 2.18455 A71 2.24868 -0.00000 0.00002 -0.00001 0.00001 2.24869 A72 2.01333 0.00000 -0.00000 -0.00000 -0.00001 2.01333 A73 2.02117 0.00000 -0.00002 0.00002 -0.00000 2.02117 D1 -2.57948 0.00000 -0.00234 -0.00037 -0.00271 -2.58219 D2 -0.74213 -0.00002 -0.00241 -0.00044 -0.00285 -0.74498 D3 1.53241 -0.00003 -0.00256 -0.00043 -0.00300 1.52942 D4 -2.00126 0.00002 -0.00194 0.00009 -0.00185 -2.00311 D5 2.43327 0.00001 -0.00181 0.00011 -0.00169 2.43158 D6 0.11386 0.00003 -0.00167 0.00011 -0.00156 0.11229 D7 0.69395 0.00000 0.00221 0.00033 0.00254 0.69649 D8 2.50962 0.00003 0.00221 0.00026 0.00247 2.51209 D9 -1.49116 0.00001 0.00221 0.00031 0.00252 -1.48863 D10 -1.80279 0.00001 0.00140 0.00017 0.00157 -1.80123 D11 2.62401 0.00002 0.00156 0.00014 0.00170 2.62571 D12 0.38933 0.00000 0.00159 0.00015 0.00174 0.39107 D13 -0.95182 -0.00002 -0.00245 -0.00087 -0.00332 -0.95514 D14 0.90903 -0.00003 -0.00254 -0.00089 -0.00342 0.90561 D15 -3.13255 -0.00002 -0.00245 -0.00085 -0.00331 -3.13586 D16 -1.04345 -0.00002 -0.00241 0.00005 -0.00235 -1.04580 D17 -2.98009 -0.00001 -0.00238 0.00002 -0.00236 -2.98245 D18 1.11999 -0.00000 -0.00255 0.00001 -0.00254 1.11745 D19 1.29272 0.00006 0.00162 0.00003 0.00165 1.29437 D20 -0.83603 0.00003 0.00159 0.00003 0.00162 -0.83441 D21 -2.89708 0.00004 0.00158 0.00004 0.00162 -2.89546 D22 -1.11775 -0.00001 0.00052 -0.00027 0.00025 -1.11751 D23 -3.05628 -0.00000 0.00045 -0.00020 0.00025 -3.05604 D24 1.07939 -0.00001 0.00044 -0.00016 0.00028 1.07967 D25 -2.32937 0.00001 0.00001 0.00009 0.00010 -2.32926 D26 -0.15585 0.00000 -0.00005 0.00018 0.00013 -0.15572 D27 1.94145 0.00001 -0.00006 0.00018 0.00012 1.94157 D28 1.91936 -0.00001 0.00005 -0.00021 -0.00016 1.91920 D29 -0.22842 -0.00000 0.00005 -0.00023 -0.00017 -0.22860 D30 -2.28259 0.00000 -0.00010 -0.00016 -0.00026 -2.28285 D31 -0.19666 0.00000 0.00032 0.00021 0.00053 -0.19613 D32 2.96512 0.00000 0.00030 0.00009 0.00039 2.96552 D33 -2.95363 -0.00000 -0.00038 -0.00007 -0.00045 -2.95408 D34 0.20815 -0.00000 -0.00040 -0.00018 -0.00058 0.20757 D35 1.22098 0.00000 -0.00024 0.00008 -0.00015 1.22083 D36 -0.87394 -0.00000 -0.00020 -0.00002 -0.00021 -0.87415 D37 -3.01541 0.00000 -0.00018 0.00003 -0.00015 -3.01556 D38 -1.79793 0.00000 -0.00024 0.00030 0.00006 -1.79787 D39 2.39034 -0.00000 -0.00020 0.00020 0.00000 2.39034 D40 0.24886 0.00000 -0.00018 0.00025 0.00007 0.24893 D41 0.09041 0.00000 0.00007 0.00016 0.00022 0.09063 D42 -3.05728 -0.00000 0.00006 0.00010 0.00016 -3.05712 D43 3.12808 0.00000 0.00007 -0.00003 0.00004 3.12812 D44 -0.01961 -0.00000 0.00007 -0.00009 -0.00003 -0.01963 D45 3.06437 -0.00000 -0.00009 -0.00004 -0.00013 3.06424 D46 -0.08408 -0.00000 -0.00002 -0.00015 -0.00017 -0.08425 D47 0.02163 0.00000 -0.00008 0.00012 0.00004 0.02167 D48 -3.12682 0.00000 -0.00001 0.00001 0.00000 -3.12682 D49 -3.13502 -0.00000 0.00002 -0.00002 -0.00000 -3.13502 D50 -0.00044 -0.00000 -0.00001 0.00003 0.00002 -0.00043 D51 -0.01317 0.00000 0.00006 -0.00009 -0.00004 -0.01320 D52 3.13566 0.00000 -0.00001 0.00002 0.00001 3.13567 D53 -3.11290 -0.00000 -0.00008 -0.00006 -0.00014 -3.11304 D54 0.00917 0.00000 -0.00006 0.00005 -0.00001 0.00916 D55 -0.00309 0.00000 -0.00003 0.00008 0.00005 -0.00303 D56 3.14088 -0.00000 0.00003 -0.00005 -0.00002 3.14087 D57 3.13855 -0.00000 -0.00001 0.00000 -0.00001 3.13854 D58 0.00424 0.00000 -0.00000 0.00008 0.00007 0.00431 D59 -0.00362 -0.00000 0.00006 -0.00013 -0.00008 -0.00370 D60 3.13559 0.00000 -0.00000 -0.00001 -0.00001 3.13558 D61 1.08667 0.00001 -0.00009 -0.00004 -0.00014 1.08653 D62 -3.12255 -0.00000 -0.00018 -0.00002 -0.00020 -3.12275 D63 -0.98106 0.00000 0.00012 -0.00010 0.00002 -0.98104 D64 -3.07658 0.00001 -0.00014 0.00001 -0.00013 -3.07670 D65 -1.00261 0.00000 -0.00023 0.00004 -0.00019 -1.00280 D66 1.13888 0.00001 0.00008 -0.00005 0.00003 1.13891 D67 -0.93989 0.00000 -0.00018 0.00004 -0.00014 -0.94002 D68 1.13408 -0.00000 -0.00027 0.00007 -0.00020 1.13388 D69 -3.00762 -0.00000 0.00003 -0.00001 0.00002 -3.00760 D70 0.47559 -0.00000 0.00001 -0.00005 -0.00004 0.47556 D71 2.56978 -0.00000 -0.00001 -0.00004 -0.00005 2.56974 D72 -1.57837 -0.00000 -0.00002 -0.00001 -0.00003 -1.57839 D73 2.60286 0.00000 -0.00002 0.00005 0.00003 2.60290 D74 -1.58613 0.00000 -0.00004 0.00006 0.00002 -1.58611 D75 0.54890 0.00001 -0.00005 0.00009 0.00004 0.54894 D76 -1.59337 -0.00000 -0.00000 -0.00004 -0.00005 -1.59341 D77 0.50082 -0.00000 -0.00002 -0.00004 -0.00006 0.50077 D78 2.63586 -0.00000 -0.00003 -0.00000 -0.00004 2.63582 D79 -1.47666 -0.00000 -0.00008 0.00027 0.00019 -1.47647 D80 0.51539 -0.00000 -0.00003 0.00018 0.00015 0.51554 D81 2.62206 -0.00000 0.00001 0.00017 0.00018 2.62225 D82 2.68068 0.00001 0.00005 0.00021 0.00026 2.68094 D83 -1.61046 0.00001 0.00010 0.00013 0.00022 -1.61024 D84 0.49621 0.00001 0.00014 0.00011 0.00025 0.49646 D85 0.54970 -0.00000 -0.00014 0.00026 0.00012 0.54981 D86 2.54175 -0.00000 -0.00009 0.00017 0.00008 2.54183 D87 -1.63477 -0.00000 -0.00005 0.00016 0.00011 -1.63466 D88 1.46146 0.00000 -0.00004 -0.00005 -0.00009 1.46137 D89 -0.64217 -0.00000 -0.00003 -0.00006 -0.00008 -0.64225 D90 -2.77369 -0.00000 -0.00003 -0.00007 -0.00009 -2.77378 D91 -0.58778 0.00000 -0.00002 -0.00005 -0.00008 -0.58785 D92 -2.69140 0.00000 -0.00001 -0.00006 -0.00007 -2.69147 D93 1.46026 0.00000 -0.00001 -0.00007 -0.00008 1.46018 D94 -2.69131 0.00000 -0.00005 -0.00008 -0.00013 -2.69144 D95 1.48825 0.00000 -0.00004 -0.00008 -0.00012 1.48813 D96 -0.64327 0.00000 -0.00004 -0.00009 -0.00013 -0.64341 D97 -0.03586 0.00000 0.00008 0.00008 0.00016 -0.03571 D98 3.11300 0.00000 0.00012 0.00002 0.00014 3.11314 D99 3.12594 0.00000 0.00006 -0.00004 0.00003 3.12596 D100 -0.00838 -0.00000 0.00010 -0.00009 0.00001 -0.00838 D101 0.01310 0.00000 -0.00004 0.00004 0.00001 0.01311 D102 -3.13429 0.00000 -0.00007 0.00009 0.00002 -3.13427 D103 -3.13435 -0.00000 -0.00004 -0.00002 -0.00006 -3.13441 D104 0.00144 -0.00000 -0.00007 0.00003 -0.00004 0.00140 Item Value Threshold Converged? Maximum Force 0.000191 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.015533 0.010000 NO RMS Displacement 0.002023 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929246 0.000000 3 O 1.676568 1.618348 0.000000 4 O 1.592280 4.017510 2.515091 0.000000 5 O 1.589080 3.158246 2.556075 2.475500 0.000000 6 O 3.815479 1.593554 2.591069 5.040507 4.361962 7 O 4.076205 1.606576 2.504938 4.718157 4.301871 8 O 5.414454 7.111062 5.685094 4.883434 6.939130 9 O 3.914517 5.286712 3.793498 2.934627 5.220864 10 O 1.476229 3.673723 2.615243 2.610679 2.655945 11 O 3.200656 1.482616 2.577635 4.438067 2.704922 12 N 8.900925 9.889089 8.801193 7.447718 9.223889 13 N 5.942021 7.205403 5.809832 4.622761 6.977480 14 N 7.589680 8.361919 7.205244 6.274113 8.374281 15 N 7.432235 8.994948 7.729611 5.885497 7.706403 16 N 5.680211 7.595171 6.120531 4.097295 6.330084 17 C 2.641767 5.193500 3.598528 1.451071 3.743353 18 C 5.274734 6.680325 5.212315 4.146624 6.542675 19 C 3.291073 5.279512 3.694701 2.469210 4.713416 20 C 4.684254 6.758320 5.198968 3.848579 6.086835 21 C 5.591277 7.506495 5.938501 4.437492 6.873982 22 C 7.739887 8.970922 7.763864 6.238359 8.150539 23 C 6.062903 7.554201 6.149234 4.566051 6.845974 24 C 7.105262 8.251193 6.994332 5.650174 7.756587 25 C 6.919882 7.730921 6.507352 5.694156 7.905337 26 C 6.458846 8.334635 6.952953 4.877388 6.829194 27 H 2.157095 2.618973 2.571704 3.290187 0.992532 28 H 4.111632 2.172776 2.690065 4.486496 4.177588 29 H 4.131685 2.173775 2.773393 5.165286 4.937612 30 H 5.128495 6.798887 5.453456 4.873771 6.674256 31 H 9.358870 10.380391 9.335576 7.910045 9.530694 32 H 9.227402 9.960647 8.949780 7.839005 9.611579 33 H 2.807703 5.616856 4.098962 2.083645 3.826194 34 H 3.494569 5.954781 4.380481 2.020993 4.328691 35 H 5.920491 6.986364 5.632468 4.978733 7.271720 36 H 2.936819 4.665812 3.183782 2.687721 4.499780 37 H 4.865288 7.257457 5.690823 4.063694 6.158769 38 H 6.605202 8.438225 6.900018 5.512931 7.931277 39 H 5.706802 7.843680 6.243830 4.371456 6.812477 40 H 7.280844 7.826930 6.693181 6.216307 8.374554 41 H 6.518113 8.623866 7.242005 4.975689 6.738285 6 7 8 9 10 6 O 0.000000 7 O 2.479222 0.000000 8 O 7.099727 7.617318 0.000000 9 O 5.830729 5.402929 3.060875 0.000000 10 O 4.002983 5.015273 4.957729 4.366639 0.000000 11 O 2.573098 2.657074 8.135865 6.339616 3.959499 12 N 11.056123 9.288056 8.926148 6.567406 9.993183 13 N 7.915308 6.965427 4.400008 2.358707 6.582988 14 N 9.200684 7.732054 6.584561 4.367217 8.471942 15 N 10.213378 8.762532 7.747190 5.559604 8.434954 16 N 8.611946 7.633552 5.387287 3.463950 6.438191 17 C 5.960809 5.880803 3.764418 2.441623 2.990474 18 C 7.175190 6.671273 2.973960 1.424323 5.639091 19 C 5.732890 5.806367 2.456471 1.434154 3.366330 20 C 7.056407 7.288612 1.424241 2.377888 4.461120 21 C 7.957875 7.764158 2.372784 2.377139 5.682146 22 C 10.111239 8.533861 7.692196 5.380554 8.764446 23 C 8.484726 7.353756 5.310095 3.144450 6.857882 24 C 9.240830 7.803905 6.534781 4.245169 8.031922 25 C 8.405777 7.211124 5.393429 3.356898 7.646446 26 C 9.496740 8.316345 6.702900 4.713598 7.341942 27 H 3.829152 3.840532 7.560148 5.817813 3.085378 28 H 3.360776 0.972604 7.765463 5.263719 5.265379 29 H 0.972222 2.617655 6.613360 5.438456 4.264172 30 H 6.646892 7.465159 0.970470 3.509341 4.441421 31 H 11.630371 9.800062 9.726822 7.335060 10.500387 32 H 11.065272 9.219276 9.116614 6.714911 10.329336 33 H 6.272035 6.532701 3.913589 3.381247 2.708563 34 H 6.860139 6.472555 4.226866 2.669438 4.024459 35 H 7.286869 6.864480 2.969115 2.058182 6.185467 36 H 4.884185 5.336963 2.542984 2.052840 2.727606 37 H 7.587770 7.955940 2.086527 3.303038 4.480569 38 H 8.774218 8.656366 2.484553 3.283421 6.582723 39 H 8.470732 8.125638 3.303256 2.885337 5.919982 40 H 8.321665 7.231171 5.346765 3.610262 7.910111 41 H 9.827450 8.764325 7.094816 5.315641 7.349429 11 12 13 14 15 11 O 0.000000 12 N 10.522630 0.000000 13 N 8.211966 4.629224 0.000000 14 N 9.345839 3.065182 2.264682 0.000000 15 N 9.473138 2.325419 4.045321 3.715681 0.000000 16 N 8.215267 4.173330 2.463600 3.592748 2.415766 17 C 5.743004 7.378225 4.060136 6.032354 5.684297 18 C 7.751494 6.056699 1.454160 3.646357 5.211478 19 C 6.162489 7.564713 3.478247 5.630317 6.194908 20 C 7.643513 7.937089 3.666675 5.930688 6.537906 21 C 8.445561 6.727428 2.513560 4.704053 5.506680 22 C 9.614427 1.355457 3.528246 2.555485 1.345578 23 C 8.364247 3.651871 1.386649 2.301226 2.682139 24 C 9.068756 2.421658 2.208380 1.384773 2.374460 25 C 8.823961 4.277197 1.385326 1.308151 4.431099 26 C 8.799463 3.541242 3.567647 4.026768 1.340323 27 H 1.816009 9.834491 7.630593 8.930151 8.459172 28 H 2.950014 8.512425 6.588933 7.182322 8.032760 29 H 3.418997 10.835353 7.489400 8.767196 10.106864 30 H 7.775732 9.689050 5.184330 7.379426 8.431398 31 H 10.896776 1.009354 5.509931 4.059685 2.503214 32 H 10.684657 1.008952 4.726476 2.783470 3.230617 33 H 6.004370 8.295774 5.015477 7.048743 6.454743 34 H 6.457843 6.504872 3.606180 5.454107 4.681576 35 H 8.188936 6.598539 2.043500 3.849356 6.059316 36 H 5.613941 8.481184 4.343046 6.419323 7.191687 37 H 7.979363 8.432790 4.474109 6.714919 6.802315 38 H 9.435647 7.167961 3.054423 5.035227 6.119226 39 H 8.644398 6.188702 2.606516 4.637293 4.719890 40 H 9.038987 5.189727 2.147353 2.125119 5.510209 41 H 8.932115 4.380663 4.489554 5.113927 2.056449 16 17 18 19 20 16 N 0.000000 17 C 3.515344 0.000000 18 C 3.149719 3.360256 0.000000 19 C 3.887184 1.526690 2.352928 0.000000 20 C 4.132427 2.561936 2.388889 1.544802 0.000000 21 C 3.222217 3.230406 1.537337 2.389137 1.524961 22 C 2.818851 6.069063 4.895055 6.286748 6.641632 23 C 1.342542 4.087908 2.564212 4.018516 4.288264 24 C 2.443014 5.378351 3.637536 5.298538 5.620006 25 C 3.524876 5.324058 2.521444 4.657858 4.889186 26 C 1.337954 4.508061 4.451457 5.120282 5.413873 27 H 7.161221 4.599029 7.191411 5.403229 6.825354 28 H 7.105180 5.713157 6.481968 5.778942 7.285631 29 H 8.446636 5.931622 6.704501 5.462084 6.709251 30 H 6.042146 3.858860 3.741943 2.650027 1.957710 31 H 4.713373 7.910997 6.906369 8.252637 8.663816 32 H 4.769861 7.814630 6.176041 7.844190 8.243982 33 H 4.291083 1.094412 4.205005 2.160869 2.789391 34 H 2.530362 1.091743 3.239004 2.169451 2.860127 35 H 4.160790 4.262826 1.096213 3.018540 2.909394 36 H 4.939909 2.149752 3.138174 1.096436 2.179567 37 H 4.406577 2.652928 3.349925 2.208761 1.099281 38 H 3.999440 4.279185 2.199056 3.339419 2.178433 39 H 2.437608 3.140743 2.170111 2.824964 2.165221 40 H 4.513212 5.852260 2.785390 4.946346 5.125425 41 H 2.059374 4.597684 5.178553 5.462534 5.727573 21 22 23 24 25 21 C 0.000000 22 C 5.476655 0.000000 23 C 3.153575 2.385761 0.000000 24 C 4.413361 1.410599 1.398439 0.000000 25 C 3.726894 3.512174 2.206359 2.116914 0.000000 26 C 4.518849 2.304621 2.217971 2.662263 4.354749 27 H 7.639273 8.824133 7.572642 8.407601 8.458197 28 H 7.613568 7.812042 6.833305 7.186367 6.800825 29 H 7.555993 9.900978 8.194648 8.929597 7.900526 30 H 3.222384 8.435772 6.052875 7.304727 6.187335 31 H 7.502254 2.034922 4.418545 3.312878 5.252397 32 H 7.012839 2.046407 3.999411 2.625894 4.083146 33 H 3.750664 6.967719 5.016437 6.344885 6.322766 34 H 3.033375 5.174730 3.323697 4.619352 4.912964 35 H 2.188353 5.560676 3.377792 4.202396 2.564344 36 H 3.293766 7.238816 5.001608 6.213733 5.382489 37 H 2.194341 7.100907 4.850216 6.231065 5.772917 38 H 1.092216 5.996018 3.799146 4.903433 4.031683 39 H 1.092039 4.892420 2.728259 4.044821 3.914823 40 H 4.073689 4.546397 3.234500 3.174246 1.083023 41 H 5.015932 3.266195 3.206851 3.749866 5.390847 26 27 28 29 30 26 C 0.000000 27 H 7.658848 0.000000 28 H 7.674303 3.817956 0.000000 29 H 9.411694 4.540216 3.511530 0.000000 30 H 7.338140 7.240080 7.712268 6.198202 0.000000 31 H 3.834936 10.140916 8.974664 11.476551 10.464388 32 H 4.344203 10.157670 8.459560 10.783901 9.891614 33 H 5.200427 4.712265 6.448566 6.322068 3.824564 34 H 3.457490 5.233214 6.159480 6.823710 4.523330 35 H 5.424765 7.833561 6.768243 6.688568 3.755046 36 H 6.146577 5.051789 5.485681 4.588721 2.368335 37 H 5.572964 6.966552 7.945952 7.343892 2.345624 38 H 5.224965 8.683175 8.543051 8.299367 3.430597 39 H 3.644570 7.655430 7.868852 8.166044 4.062306 40 H 5.418366 8.854171 6.928614 7.711888 6.121423 41 H 1.087948 7.618524 8.128711 9.830488 7.654389 31 32 33 34 35 31 H 0.000000 32 H 1.739859 0.000000 33 H 8.782879 8.789714 0.000000 34 H 6.995511 7.024733 1.796016 0.000000 35 H 7.514717 6.569019 5.058059 4.282220 0.000000 36 H 9.177146 8.700614 2.516639 3.061214 3.532626 37 H 9.082574 8.845756 2.471818 2.899338 3.959240 38 H 7.982113 7.400182 4.696052 4.090436 2.404789 39 H 6.875732 6.612712 3.627346 2.604230 3.044053 40 H 6.181820 4.853380 6.830338 5.606294 2.378736 41 H 4.483195 5.261510 5.101111 3.520872 6.211241 36 37 38 39 40 36 H 0.000000 37 H 2.772912 0.000000 38 H 4.105497 2.720825 0.000000 39 H 3.867691 2.416240 1.783533 0.000000 40 H 5.509965 6.107429 4.221197 4.507531 0.000000 41 H 6.470789 5.685551 5.745744 4.041344 6.438594 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.693008 0.160100 1.204333 2 15 0 4.176712 -1.365151 -0.808803 3 8 0 2.894451 -0.506962 -0.320570 4 8 0 1.110948 0.065746 1.357764 5 8 0 3.193156 -0.998635 2.169922 6 8 0 5.070752 -0.414889 -1.723738 7 8 0 3.523994 -2.344152 -1.902696 8 8 0 -0.278414 4.176842 -0.881988 9 8 0 -0.487460 1.123163 -0.864622 10 8 0 3.285779 1.508766 1.299059 11 8 0 4.920479 -1.963651 0.325552 12 7 0 -5.547922 -2.975342 -0.013269 13 7 0 -2.761908 0.552455 -1.118932 14 7 0 -4.103522 -1.077521 -1.938710 15 7 0 -4.453624 -1.823126 1.684519 16 7 0 -2.985647 0.052997 1.283110 17 6 0 0.308004 1.271685 1.439006 18 6 0 -1.784707 1.628312 -1.165738 19 6 0 0.179311 1.965709 0.085289 20 6 0 -0.649503 3.267760 0.149674 21 6 0 -2.054696 2.771808 -0.174312 22 6 0 -4.693783 -1.995861 0.371862 23 6 0 -3.236934 -0.147720 -0.020342 24 6 0 -4.067450 -1.137299 -0.555698 25 6 0 -3.313225 -0.074925 -2.224179 26 6 0 -3.632938 -0.829480 2.052767 27 1 0 3.996539 -1.451111 1.802552 28 1 0 2.828674 -2.910684 -1.526491 29 1 0 4.583414 -0.017500 -2.465223 30 1 0 0.643093 4.442844 -0.734070 31 1 0 -5.839300 -3.649414 0.679205 32 1 0 -5.608274 -3.218659 -0.990581 33 1 0 0.758831 1.953282 2.166960 34 1 0 -0.665674 0.925897 1.791545 35 1 0 -1.791602 1.989047 -2.200874 36 1 0 1.182380 2.177249 -0.303650 37 1 0 -0.590996 3.749209 1.136184 38 1 0 -2.670273 3.562567 -0.608711 39 1 0 -2.540846 2.383327 0.723068 40 1 0 -3.085528 0.274899 -3.223537 41 1 0 -3.471847 -0.731180 3.124223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635167 0.0966479 0.0870149 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.4210769582 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) SCF Done: E(RB+HF-LYP) = -2023.74596760 A.U. after 8 cycles Convg = 0.4888D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000132402 RMS 0.000013856 Step number 61 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.72D+00 RLast= 1.11D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00065 0.00163 0.00261 0.00271 0.00335 Eigenvalues --- 0.00400 0.00420 0.00471 0.00558 0.01024 Eigenvalues --- 0.01186 0.01372 0.02093 0.02195 0.02228 Eigenvalues --- 0.02335 0.02350 0.02422 0.02852 0.02911 Eigenvalues --- 0.03042 0.03328 0.03740 0.04144 0.04396 Eigenvalues --- 0.04848 0.04913 0.05098 0.05349 0.05430 Eigenvalues --- 0.05513 0.05711 0.06006 0.06322 0.06682 Eigenvalues --- 0.06995 0.07566 0.08049 0.09325 0.11285 Eigenvalues --- 0.11690 0.11813 0.14116 0.14639 0.14831 Eigenvalues --- 0.15433 0.15535 0.15917 0.15957 0.15998 Eigenvalues --- 0.16008 0.16043 0.16110 0.16300 0.16727 Eigenvalues --- 0.16852 0.17437 0.18511 0.19579 0.19960 Eigenvalues --- 0.21168 0.21670 0.23146 0.23555 0.23658 Eigenvalues --- 0.23967 0.24250 0.24863 0.24982 0.25030 Eigenvalues --- 0.25102 0.25327 0.25923 0.27434 0.28022 Eigenvalues --- 0.28960 0.30108 0.31916 0.33855 0.34214 Eigenvalues --- 0.34243 0.34278 0.34392 0.34527 0.34569 Eigenvalues --- 0.35804 0.39205 0.39746 0.41533 0.42360 Eigenvalues --- 0.43288 0.44037 0.44437 0.47648 0.50251 Eigenvalues --- 0.50788 0.51104 0.51380 0.52083 0.53273 Eigenvalues --- 0.53550 0.56070 0.56367 0.57378 0.61101 Eigenvalues --- 0.61947 0.63777 0.72733 0.75972 0.77197 Eigenvalues --- 0.77401 0.84184 0.90452 0.97330 0.99641 Eigenvalues --- 1.00696 1.042691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.491 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.64887 -1.58204 -1.27533 1.50210 -0.15147 DIIS coeff's: 0.27846 -0.34485 -0.64190 1.37235 -1.05086 DIIS coeff's: -0.65334 0.51599 0.42765 -0.04519 -0.12821 DIIS coeff's: 0.23291 -0.20992 -0.00054 0.07564 0.01873 DIIS coeff's: 0.01120 0.00256 -0.00861 0.00293 0.00508 DIIS coeff's: -0.00223 Cosine: 0.822 > 0.500 Length: 1.151 GDIIS step was calculated using 26 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.00305677 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16825 -0.00013 -0.00054 -0.00007 -0.00061 3.16765 R2 3.00897 0.00002 -0.00005 0.00002 -0.00003 3.00894 R3 3.00293 -0.00000 0.00032 -0.00005 0.00027 3.00320 R4 2.78967 0.00001 0.00002 -0.00000 0.00001 2.78968 R5 3.05824 0.00004 0.00018 0.00004 0.00022 3.05845 R6 3.01138 0.00003 -0.00009 0.00006 -0.00003 3.01135 R7 3.03599 -0.00000 0.00025 -0.00005 0.00020 3.03619 R8 2.80174 -0.00003 -0.00009 -0.00001 -0.00010 2.80164 R9 2.74213 0.00006 0.00007 0.00005 0.00012 2.74224 R10 1.87561 -0.00002 -0.00022 -0.00000 -0.00022 1.87539 R11 1.83723 -0.00000 0.00000 -0.00001 -0.00000 1.83723 R12 1.83796 0.00000 0.00003 -0.00003 0.00001 1.83796 R13 2.69143 -0.00001 -0.00001 -0.00001 -0.00002 2.69141 R14 1.83392 0.00000 -0.00002 0.00002 0.00000 1.83392 R15 2.69158 -0.00003 -0.00023 0.00003 -0.00020 2.69138 R16 2.71016 -0.00001 0.00013 -0.00009 0.00005 2.71020 R17 2.56144 -0.00000 -0.00005 -0.00000 -0.00005 2.56139 R18 1.90740 -0.00001 -0.00002 -0.00000 -0.00003 1.90738 R19 1.90664 -0.00001 -0.00002 -0.00000 -0.00002 1.90662 R20 2.74796 0.00003 0.00015 0.00000 0.00015 2.74811 R21 2.62039 -0.00001 -0.00001 -0.00002 -0.00002 2.62036 R22 2.61789 -0.00001 -0.00002 -0.00001 -0.00003 2.61786 R23 2.61684 -0.00000 0.00002 -0.00002 0.00001 2.61685 R24 2.47205 0.00001 0.00000 0.00001 0.00001 2.47206 R25 2.54277 -0.00000 0.00003 -0.00002 0.00001 2.54278 R26 2.53284 -0.00000 -0.00001 0.00000 -0.00001 2.53284 R27 2.53704 -0.00000 0.00000 -0.00000 0.00000 2.53704 R28 2.52837 -0.00000 0.00001 -0.00000 0.00000 2.52837 R29 2.88503 0.00000 -0.00005 -0.00001 -0.00006 2.88496 R30 2.06814 -0.00000 0.00000 -0.00001 -0.00001 2.06813 R31 2.06310 0.00000 0.00000 -0.00000 0.00000 2.06310 R32 2.90514 0.00000 0.00003 0.00001 0.00003 2.90518 R33 2.07154 0.00000 0.00002 -0.00001 0.00001 2.07155 R34 2.91925 0.00000 -0.00001 0.00003 0.00002 2.91928 R35 2.07196 -0.00000 -0.00001 0.00001 0.00000 2.07197 R36 2.88176 0.00000 0.00000 0.00002 0.00003 2.88178 R37 2.07734 -0.00000 -0.00000 0.00000 -0.00000 2.07734 R38 2.06399 -0.00000 0.00000 -0.00001 -0.00001 2.06398 R39 2.06365 0.00000 -0.00000 0.00001 0.00001 2.06366 R40 2.66565 0.00000 -0.00002 0.00001 -0.00001 2.66564 R41 2.64267 0.00000 -0.00001 0.00001 0.00001 2.64267 R42 2.04662 -0.00000 -0.00001 0.00000 -0.00000 2.04662 R43 2.05592 -0.00000 -0.00001 0.00001 -0.00000 2.05592 A1 1.75529 0.00002 0.00010 -0.00001 0.00009 1.75537 A2 1.79746 0.00002 -0.00013 0.00004 -0.00009 1.79737 A3 1.95369 -0.00001 0.00016 0.00002 0.00018 1.95388 A4 1.78335 -0.00002 -0.00032 0.00009 -0.00022 1.78313 A5 2.03412 -0.00000 0.00014 -0.00002 0.00012 2.03423 A6 2.09532 -0.00000 0.00002 -0.00010 -0.00008 2.09524 A7 1.87708 -0.00001 0.00030 0.00010 0.00040 1.87748 A8 1.77895 -0.00001 -0.00024 -0.00009 -0.00033 1.77862 A9 1.96137 0.00002 -0.00021 0.00001 -0.00021 1.96117 A10 1.77255 0.00000 -0.00036 0.00005 -0.00031 1.77224 A11 1.98074 -0.00002 0.00001 -0.00003 -0.00002 1.98072 A12 2.07005 0.00001 0.00049 -0.00003 0.00046 2.07051 A13 2.19024 0.00003 -0.00049 -0.00009 -0.00059 2.18965 A14 2.10127 0.00003 -0.00009 0.00004 -0.00006 2.10121 A15 1.94150 0.00002 -0.00045 -0.00003 -0.00048 1.94102 A16 1.98275 -0.00000 0.00007 -0.00006 0.00001 1.98276 A17 1.96279 0.00001 0.00004 0.00001 0.00004 1.96284 A18 1.88804 0.00001 0.00001 0.00002 0.00003 1.88807 A19 1.93383 0.00001 0.00003 0.00002 0.00005 1.93388 A20 2.05959 -0.00000 0.00017 -0.00003 0.00015 2.05974 A21 2.07966 -0.00000 0.00015 -0.00001 0.00015 2.07980 A22 2.07856 0.00000 0.00014 0.00002 0.00017 2.07873 A23 2.25143 0.00000 0.00005 -0.00002 0.00004 2.25147 A24 2.18562 -0.00000 -0.00005 0.00001 -0.00005 2.18558 A25 1.84116 0.00000 0.00000 0.00000 0.00000 1.84116 A26 1.80832 -0.00000 -0.00002 -0.00000 -0.00002 1.80830 A27 2.06289 -0.00000 -0.00001 0.00000 -0.00001 2.06288 A28 1.94909 0.00000 0.00001 -0.00001 -0.00000 1.94909 A29 1.95498 0.00002 -0.00020 0.00007 -0.00013 1.95485 A30 1.90380 -0.00002 -0.00001 -0.00005 -0.00006 1.90374 A31 1.82178 -0.00000 0.00012 -0.00001 0.00012 1.82190 A32 1.91920 0.00001 0.00005 -0.00006 -0.00000 1.91920 A33 1.93385 -0.00002 0.00006 -0.00002 0.00004 1.93389 A34 1.92822 0.00000 -0.00003 0.00007 0.00004 1.92825 A35 1.92075 0.00001 0.00010 -0.00002 0.00008 1.92083 A36 1.86232 -0.00000 0.00006 -0.00003 0.00003 1.86236 A37 1.89871 -0.00000 0.00005 0.00000 0.00006 1.89877 A38 1.99493 -0.00001 -0.00011 0.00001 -0.00011 1.99483 A39 1.84381 -0.00000 -0.00013 0.00002 -0.00011 1.84370 A40 1.94238 0.00001 0.00004 0.00001 0.00005 1.94243 A41 1.93845 -0.00000 0.00000 0.00006 0.00006 1.93851 A42 1.84765 -0.00000 -0.00005 0.00001 -0.00004 1.84761 A43 1.87939 0.00000 -0.00010 0.00003 -0.00007 1.87933 A44 1.97298 -0.00000 0.00012 -0.00007 0.00005 1.97303 A45 1.90194 0.00001 0.00002 0.00003 0.00006 1.90200 A46 1.92090 -0.00001 0.00000 -0.00007 -0.00007 1.92084 A47 1.94766 -0.00000 -0.00001 -0.00003 -0.00004 1.94762 A48 1.86898 0.00000 0.00004 0.00002 0.00006 1.86903 A49 1.93546 -0.00000 0.00002 0.00001 0.00003 1.93548 A50 1.78381 -0.00001 0.00003 -0.00004 -0.00002 1.78380 A51 1.95842 0.00000 -0.00003 -0.00001 -0.00004 1.95839 A52 1.96291 0.00000 -0.00004 0.00005 0.00001 1.96292 A53 1.78963 0.00000 0.00000 0.00000 0.00000 1.78963 A54 1.96168 0.00000 0.00002 -0.00000 0.00001 1.96170 A55 1.92146 -0.00000 -0.00001 -0.00001 -0.00003 1.92143 A56 1.94806 -0.00000 -0.00001 0.00000 -0.00001 1.94805 A57 1.92978 0.00000 -0.00002 0.00002 -0.00001 1.92977 A58 1.91079 0.00000 0.00002 -0.00000 0.00002 1.91081 A59 2.07421 -0.00000 0.00000 -0.00000 -0.00000 2.07420 A60 2.13268 -0.00000 0.00001 -0.00002 -0.00000 2.13268 A61 2.07612 0.00000 -0.00001 0.00002 0.00000 2.07613 A62 2.25181 -0.00000 0.00002 -0.00002 -0.00000 2.25181 A63 1.83119 0.00000 0.00000 0.00000 0.00000 1.83120 A64 2.20016 -0.00000 -0.00003 0.00002 -0.00000 2.20016 A65 2.30694 0.00001 -0.00003 0.00003 -0.00000 2.30694 A66 1.94686 -0.00000 -0.00000 -0.00000 -0.00000 1.94686 A67 2.02937 -0.00000 0.00003 -0.00003 0.00000 2.02937 A68 1.99700 0.00000 0.00001 0.00000 0.00001 1.99701 A69 2.10161 0.00000 0.00001 0.00000 0.00001 2.10163 A70 2.18455 -0.00000 -0.00002 -0.00001 -0.00003 2.18452 A71 2.24869 -0.00000 0.00001 0.00000 0.00001 2.24870 A72 2.01333 0.00000 -0.00000 -0.00000 -0.00000 2.01332 A73 2.02117 0.00000 -0.00001 -0.00000 -0.00001 2.02116 D1 -2.58219 -0.00002 -0.00270 -0.00029 -0.00299 -2.58518 D2 -0.74498 -0.00003 -0.00304 -0.00018 -0.00322 -0.74820 D3 1.52942 -0.00002 -0.00301 -0.00026 -0.00327 1.52615 D4 -2.00311 0.00003 -0.00067 0.00018 -0.00049 -2.00359 D5 2.43158 0.00000 -0.00048 0.00012 -0.00036 2.43122 D6 0.11229 0.00003 -0.00033 0.00019 -0.00014 0.11215 D7 0.69649 0.00000 0.00353 0.00014 0.00367 0.70016 D8 2.51209 0.00002 0.00350 0.00017 0.00367 2.51576 D9 -1.48863 -0.00000 0.00341 0.00015 0.00356 -1.48508 D10 -1.80123 0.00001 0.00048 0.00015 0.00063 -1.80059 D11 2.62571 0.00001 0.00087 0.00010 0.00098 2.62668 D12 0.39107 -0.00001 0.00056 0.00020 0.00076 0.39183 D13 -0.95514 -0.00000 -0.00782 -0.00041 -0.00823 -0.96337 D14 0.90561 -0.00002 -0.00813 -0.00046 -0.00859 0.89702 D15 -3.13586 -0.00002 -0.00778 -0.00047 -0.00825 3.13908 D16 -1.04580 -0.00002 0.00134 0.00009 0.00142 -1.04438 D17 -2.98245 -0.00001 0.00120 -0.00001 0.00119 -2.98126 D18 1.11745 0.00001 0.00117 0.00001 0.00118 1.11863 D19 1.29437 0.00003 0.00254 -0.00015 0.00239 1.29676 D20 -0.83441 0.00002 0.00261 -0.00009 0.00252 -0.83189 D21 -2.89546 0.00003 0.00259 -0.00014 0.00245 -2.89302 D22 -1.11751 -0.00001 -0.00099 -0.00027 -0.00126 -1.11876 D23 -3.05604 -0.00000 -0.00104 -0.00021 -0.00125 -3.05728 D24 1.07967 -0.00001 -0.00102 -0.00029 -0.00132 1.07836 D25 -2.32926 0.00001 0.00018 0.00003 0.00021 -2.32905 D26 -0.15572 0.00000 0.00014 0.00001 0.00015 -0.15557 D27 1.94157 0.00001 0.00025 0.00001 0.00026 1.94183 D28 1.91920 -0.00000 0.00003 -0.00009 -0.00006 1.91915 D29 -0.22860 -0.00000 -0.00007 -0.00005 -0.00012 -0.22872 D30 -2.28285 0.00001 0.00000 0.00000 0.00001 -2.28284 D31 -0.19613 0.00000 0.00077 -0.00011 0.00066 -0.19547 D32 2.96552 0.00000 0.00063 0.00004 0.00067 2.96619 D33 -2.95408 -0.00000 -0.00062 -0.00005 -0.00067 -2.95475 D34 0.20757 0.00000 -0.00076 0.00010 -0.00066 0.20691 D35 1.22083 0.00000 -0.00019 0.00002 -0.00017 1.22066 D36 -0.87415 0.00000 -0.00027 0.00007 -0.00020 -0.87435 D37 -3.01556 0.00000 -0.00015 0.00003 -0.00012 -3.01568 D38 -1.79787 0.00000 -0.00022 0.00012 -0.00009 -1.79796 D39 2.39034 0.00000 -0.00029 0.00017 -0.00012 2.39021 D40 0.24893 0.00000 -0.00017 0.00013 -0.00004 0.24889 D41 0.09063 0.00000 0.00018 0.00002 0.00021 0.09084 D42 -3.05712 -0.00000 0.00003 0.00004 0.00007 -3.05706 D43 3.12812 0.00000 0.00020 -0.00006 0.00014 3.12826 D44 -0.01963 -0.00000 0.00005 -0.00005 -0.00000 -0.01963 D45 3.06424 0.00000 -0.00002 -0.00005 -0.00007 3.06417 D46 -0.08425 0.00000 0.00003 -0.00007 -0.00004 -0.08430 D47 0.02167 -0.00000 -0.00005 0.00004 -0.00001 0.02166 D48 -3.12682 0.00000 0.00000 0.00001 0.00001 -3.12681 D49 -3.13502 -0.00000 -0.00015 0.00002 -0.00014 -3.13516 D50 -0.00043 -0.00000 0.00001 -0.00003 -0.00002 -0.00045 D51 -0.01320 0.00000 0.00002 -0.00001 0.00002 -0.01318 D52 3.13567 0.00000 -0.00003 0.00002 -0.00001 3.13566 D53 -3.11304 0.00000 -0.00014 0.00011 -0.00003 -3.11307 D54 0.00916 -0.00000 -0.00001 -0.00004 -0.00004 0.00911 D55 -0.00303 -0.00000 0.00001 -0.00005 -0.00004 -0.00307 D56 3.14087 0.00000 0.00007 -0.00009 -0.00002 3.14085 D57 3.13854 -0.00000 -0.00013 -0.00008 -0.00021 3.13833 D58 0.00431 -0.00000 0.00005 -0.00010 -0.00005 0.00427 D59 -0.00370 0.00000 -0.00003 0.00011 0.00008 -0.00362 D60 3.13558 -0.00000 -0.00009 0.00015 0.00006 3.13564 D61 1.08653 0.00001 0.00022 0.00010 0.00032 1.08685 D62 -3.12275 0.00000 0.00023 0.00011 0.00034 -3.12241 D63 -0.98104 0.00000 0.00033 0.00000 0.00033 -0.98071 D64 -3.07670 0.00001 0.00011 0.00004 0.00015 -3.07655 D65 -1.00280 0.00000 0.00012 0.00005 0.00017 -1.00263 D66 1.13891 -0.00000 0.00022 -0.00006 0.00016 1.13907 D67 -0.94002 0.00001 0.00015 0.00008 0.00022 -0.93980 D68 1.13388 0.00000 0.00016 0.00009 0.00024 1.13412 D69 -3.00760 -0.00000 0.00025 -0.00002 0.00023 -3.00737 D70 0.47556 0.00000 -0.00015 0.00004 -0.00012 0.47544 D71 2.56974 -0.00000 -0.00016 0.00004 -0.00012 2.56962 D72 -1.57839 -0.00000 -0.00012 0.00002 -0.00010 -1.57850 D73 2.60290 0.00001 -0.00005 -0.00000 -0.00006 2.60284 D74 -1.58611 0.00000 -0.00006 0.00000 -0.00006 -1.58617 D75 0.54894 0.00000 -0.00002 -0.00002 -0.00004 0.54890 D76 -1.59341 -0.00000 -0.00028 0.00004 -0.00023 -1.59365 D77 0.50077 -0.00000 -0.00028 0.00004 -0.00024 0.50053 D78 2.63582 -0.00000 -0.00025 0.00003 -0.00022 2.63560 D79 -1.47647 -0.00000 -0.00009 0.00008 -0.00001 -1.47648 D80 0.51554 -0.00000 -0.00003 0.00006 0.00003 0.51557 D81 2.62225 -0.00000 -0.00008 0.00010 0.00002 2.62226 D82 2.68094 0.00000 -0.00012 0.00003 -0.00008 2.68085 D83 -1.61024 0.00000 -0.00007 0.00002 -0.00005 -1.61028 D84 0.49646 0.00000 -0.00011 0.00005 -0.00006 0.49641 D85 0.54981 -0.00000 -0.00023 0.00009 -0.00014 0.54967 D86 2.54183 -0.00000 -0.00018 0.00008 -0.00010 2.54172 D87 -1.63466 -0.00000 -0.00022 0.00011 -0.00012 -1.63478 D88 1.46137 -0.00000 0.00012 -0.00010 0.00002 1.46139 D89 -0.64225 -0.00000 0.00011 -0.00010 0.00001 -0.64224 D90 -2.77378 -0.00000 0.00010 -0.00011 -0.00001 -2.77379 D91 -0.58785 0.00000 0.00011 -0.00005 0.00006 -0.58779 D92 -2.69147 0.00000 0.00009 -0.00005 0.00004 -2.69143 D93 1.46018 0.00000 0.00009 -0.00006 0.00003 1.46021 D94 -2.69144 0.00000 0.00015 -0.00005 0.00010 -2.69134 D95 1.48813 0.00000 0.00013 -0.00004 0.00009 1.48822 D96 -0.64341 0.00000 0.00013 -0.00006 0.00007 -0.64333 D97 -0.03571 -0.00000 0.00033 -0.00015 0.00018 -0.03552 D98 3.11314 -0.00000 0.00016 -0.00011 0.00006 3.11320 D99 3.12596 0.00000 0.00019 0.00000 0.00019 3.12615 D100 -0.00838 0.00000 0.00002 0.00005 0.00007 -0.00831 D101 0.01311 0.00000 -0.00004 0.00005 0.00001 0.01312 D102 -3.13427 0.00000 0.00010 0.00001 0.00011 -3.13416 D103 -3.13441 -0.00000 -0.00018 0.00006 -0.00012 -3.13453 D104 0.00140 -0.00000 -0.00005 0.00003 -0.00002 0.00138 Item Value Threshold Converged? Maximum Force 0.000132 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.013738 0.010000 NO RMS Displacement 0.003057 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928618 0.000000 3 O 1.676246 1.618464 0.000000 4 O 1.592262 4.018069 2.514915 0.000000 5 O 1.589225 3.158658 2.555837 2.475375 0.000000 6 O 3.814965 1.593538 2.591530 5.040200 4.363239 7 O 4.075829 1.606681 2.504776 4.719333 4.301546 8 O 5.415397 7.110580 5.685580 4.883259 6.940029 9 O 3.916659 5.290440 3.796650 2.934749 5.221992 10 O 1.476237 3.671636 2.615135 2.610762 2.656017 11 O 3.199676 1.482563 2.577512 4.438908 2.705558 12 N 8.902253 9.897469 8.805814 7.448085 9.223274 13 N 5.943875 7.211301 5.813919 4.622988 6.977919 14 N 7.591828 8.370135 7.210346 6.274436 8.374729 15 N 7.432927 9.001495 7.733239 5.885978 7.705297 16 N 5.680780 7.599824 6.123386 4.097615 6.329212 17 C 2.641761 5.193717 3.598642 1.451133 3.743172 18 C 5.276511 6.684387 5.215499 4.146712 6.543388 19 C 3.292266 5.280289 3.695722 2.469128 4.714190 20 C 4.684964 6.758525 5.199692 3.848579 6.087317 21 C 5.592321 7.508776 5.940507 4.437660 6.874294 22 C 7.741107 8.978485 7.768179 6.238761 8.149908 23 C 6.064191 7.560151 6.153029 4.566314 6.845701 24 C 7.106838 8.258617 6.998837 5.650496 7.756418 25 C 6.922188 7.738317 6.512252 5.694419 7.906114 26 C 6.459225 8.339869 6.955917 4.877857 6.827965 27 H 2.156811 2.620440 2.572469 3.290729 0.992415 28 H 4.111038 2.172903 2.689206 4.487734 4.176676 29 H 4.136233 2.173768 2.777274 5.169225 4.942025 30 H 5.129849 6.797915 5.453946 4.874035 6.675859 31 H 9.360357 10.389203 9.340436 7.910785 9.530249 32 H 9.229403 9.970089 8.955171 7.839654 9.611686 33 H 2.806681 5.615116 4.097716 2.083650 3.825747 34 H 3.494390 5.956176 4.381278 2.021135 4.327812 35 H 5.922695 6.990692 5.635947 4.978833 7.272902 36 H 2.938352 4.665157 3.183928 2.687505 4.501228 37 H 4.865211 7.256471 5.690643 4.063672 6.158760 38 H 6.606252 8.440395 6.902005 5.513070 7.931645 39 H 5.707473 7.846170 6.245787 4.371762 6.812314 40 H 7.283485 7.834399 6.698234 6.216546 8.375777 41 H 6.517965 8.628151 7.244278 4.976212 6.736632 6 7 8 9 10 6 O 0.000000 7 O 2.478979 0.000000 8 O 7.097627 7.617657 0.000000 9 O 5.833692 5.407571 3.060822 0.000000 10 O 4.000862 5.014047 4.960177 4.370116 0.000000 11 O 2.573025 2.657480 8.135147 6.342968 3.956072 12 N 11.064000 9.300078 8.926236 6.567481 9.994577 13 N 7.920468 6.973662 4.400149 2.358757 6.585698 14 N 9.208618 7.743296 6.584716 4.367306 8.474896 15 N 10.218893 8.772503 7.747263 5.559747 8.435252 16 N 8.615328 7.641009 5.387346 3.464020 6.438588 17 C 5.959721 5.882249 3.764373 2.441666 2.990559 18 C 7.178381 6.676952 2.974045 1.424219 5.642052 19 C 5.732461 5.807950 2.456438 1.434178 3.368776 20 C 7.054986 7.290123 1.424233 2.377879 4.462718 21 C 7.958723 7.768281 2.372837 2.377100 5.683916 22 C 10.118045 8.544885 7.692299 5.380661 8.765677 23 C 8.489717 7.362508 5.310202 3.144494 6.859494 24 C 9.247579 7.814503 6.534909 4.245247 8.033878 25 C 8.412884 7.221051 5.393575 3.356963 7.649831 26 C 9.500715 8.324724 6.702948 4.713729 7.341813 27 H 3.831246 3.841573 7.560885 5.820424 3.083676 28 H 3.360515 0.972607 7.765874 5.267753 5.264186 29 H 0.972222 2.613708 6.617293 5.445553 4.269406 30 H 6.644135 7.464772 0.970470 3.510058 4.444320 31 H 11.638633 9.812610 9.726983 7.335367 10.501689 32 H 11.074447 9.232347 9.116783 6.715172 10.331611 33 H 6.268738 6.532339 3.913490 3.381269 2.706878 34 H 6.860170 6.475722 4.226988 2.669434 4.024083 35 H 7.290654 6.870076 2.969417 2.058138 6.189312 36 H 4.882432 5.336328 2.542835 2.052813 2.731397 37 H 7.584836 7.956541 2.086538 3.303023 4.480697 38 H 8.774897 8.660441 2.484615 3.283343 6.584584 39 H 8.471654 8.130384 3.303298 2.885343 5.920853 40 H 8.329186 7.240783 5.346932 3.610324 7.914197 41 H 9.830327 8.771740 7.094826 5.315788 7.348391 11 12 13 14 15 11 O 0.000000 12 N 10.530745 0.000000 13 N 8.217259 4.629189 0.000000 14 N 9.353512 3.065159 2.264686 0.000000 15 N 9.479378 2.325398 4.045317 3.715690 0.000000 16 N 8.219455 4.173305 2.463589 3.592754 2.415771 17 C 5.743110 7.378131 4.060089 6.032328 5.684259 18 C 7.755034 6.056750 1.454240 3.646419 5.211575 19 C 6.163123 7.564685 3.478266 5.630363 6.194911 20 C 7.643391 7.937075 3.666710 5.930726 6.537908 21 C 8.447342 6.727430 2.513556 4.704038 5.506728 22 C 9.621639 1.355429 3.528236 2.555484 1.345583 23 C 8.369669 3.651845 1.386636 2.301231 2.682147 24 C 9.075695 2.421628 2.208376 1.384777 2.374464 25 C 8.830732 4.277170 1.385312 1.308159 4.431095 26 C 8.804321 3.541211 3.567635 4.026768 1.340319 27 H 1.817380 9.837337 7.633353 8.933807 8.460857 28 H 2.950970 8.524578 6.596810 7.193063 8.043307 29 H 3.418934 10.844315 7.497718 8.776633 10.114748 30 H 7.774572 9.689514 5.184945 7.380126 8.431689 31 H 10.905451 1.009341 5.509994 4.059741 2.503265 32 H 10.693860 1.008940 4.726519 2.783490 3.230683 33 H 6.002453 8.295575 5.015363 7.048646 6.454567 34 H 6.458962 6.504625 3.606048 5.453935 4.681415 35 H 8.192743 6.598470 2.043492 3.849285 6.059322 36 H 5.613500 8.481177 4.343062 6.419382 7.191717 37 H 7.977982 8.432683 4.474081 6.714885 6.802213 38 H 9.437273 7.168005 3.054440 5.035218 6.119311 39 H 8.646349 6.188629 2.606418 4.637185 4.719881 40 H 9.045821 5.189696 2.147348 2.125111 5.510204 41 H 8.936045 4.380634 4.489537 5.113926 2.056441 16 17 18 19 20 16 N 0.000000 17 C 3.515236 0.000000 18 C 3.149806 3.360219 0.000000 19 C 3.887127 1.526656 2.352904 0.000000 20 C 4.132425 2.561958 2.388916 1.544815 0.000000 21 C 3.222307 3.230452 1.537354 2.389143 1.524974 22 C 2.818852 6.068998 4.895138 6.286744 6.641643 23 C 1.342543 4.087804 2.564296 4.018477 4.288282 24 C 2.443016 5.378277 3.637617 5.298535 5.620031 25 C 3.524859 5.324035 2.521474 4.657906 4.889210 26 C 1.337956 4.508020 4.451548 5.120268 5.413867 27 H 7.162381 4.599033 7.193729 5.404357 6.825867 28 H 7.113093 5.714902 6.487221 5.780436 7.287349 29 H 8.453691 5.935904 6.711804 5.467147 6.713823 30 H 6.042368 3.859122 3.742532 2.650569 1.957721 31 H 4.713441 7.911148 6.906533 8.252813 8.663896 32 H 4.769928 7.814758 6.176169 7.844354 8.244059 33 H 4.290851 1.094406 4.204924 2.160831 2.789337 34 H 2.530188 1.091744 3.238988 2.169454 2.860304 35 H 4.160831 4.262891 1.096219 3.018669 2.909577 36 H 4.939862 2.149765 3.138097 1.096438 2.179532 37 H 4.406491 2.652928 3.349935 2.208745 1.099279 38 H 3.999587 4.279229 2.199079 3.339411 2.178435 39 H 2.437674 3.140829 2.170111 2.824981 2.165233 40 H 4.513199 5.852275 2.785391 4.946433 5.125463 41 H 2.059368 4.597673 5.178637 5.462522 5.727549 21 22 23 24 25 21 C 0.000000 22 C 5.476690 0.000000 23 C 3.153636 2.385763 0.000000 24 C 4.413394 1.410594 1.398443 0.000000 25 C 3.726829 3.512166 2.206340 2.116908 0.000000 26 C 4.518910 2.304615 2.217970 2.662257 4.354732 27 H 7.640436 8.826644 7.574839 8.410453 8.461810 28 H 7.617780 7.823333 6.842142 7.196944 6.810038 29 H 7.562031 9.909583 8.202665 8.938384 7.909749 30 H 3.222482 8.436210 6.053314 7.305263 6.188076 31 H 7.502292 2.034972 4.418615 3.312934 5.252461 32 H 7.012847 2.046457 3.999468 2.625936 4.083182 33 H 3.750617 6.967544 5.016244 6.344722 6.322684 34 H 3.033564 5.174524 3.323494 4.619143 4.912816 35 H 2.188407 5.560649 3.377794 4.202365 2.564250 36 H 3.293719 7.238832 5.001571 6.213740 5.382547 37 H 2.194360 7.100825 4.850160 6.231010 5.772879 38 H 1.092212 5.996094 3.799262 4.903508 4.031607 39 H 1.092044 4.892383 2.728252 4.044772 3.914665 40 H 4.073591 4.546385 3.234484 3.174237 1.083022 41 H 5.015985 3.266190 3.206847 3.749858 5.390827 26 27 28 29 30 26 C 0.000000 27 H 7.659902 0.000000 28 H 7.683343 3.818687 0.000000 29 H 9.418873 4.544578 3.508096 0.000000 30 H 7.338325 7.241081 7.712062 6.201924 0.000000 31 H 3.834992 10.143985 8.987490 11.485732 10.464928 32 H 4.344266 10.161473 8.472508 10.793633 9.892277 33 H 5.200237 4.710978 6.448820 6.324945 3.824556 34 H 3.457363 5.233123 6.163078 6.828654 4.523643 35 H 5.424791 7.836398 6.773064 6.696180 3.755968 36 H 6.146587 5.053095 5.484866 4.592815 2.369022 37 H 5.572857 6.966027 7.947102 7.347474 2.345192 38 H 5.225065 8.684325 8.547213 8.305295 3.430515 39 H 3.644594 7.656199 7.873939 8.172110 4.062278 40 H 5.418351 8.858194 6.937101 7.721297 6.122287 41 H 1.087946 7.618772 8.136986 9.836954 7.654429 31 32 33 34 35 31 H 0.000000 32 H 1.739924 0.000000 33 H 8.782896 8.789735 0.000000 34 H 6.995475 7.024668 1.796035 0.000000 35 H 7.514746 6.568993 5.058117 4.282264 0.000000 36 H 9.177384 8.700830 2.516712 3.061233 3.532708 37 H 9.082535 8.845732 2.471723 2.899539 3.959408 38 H 7.982122 7.400153 4.696007 4.090649 2.404819 39 H 6.875678 6.612625 3.627308 2.604479 3.044050 40 H 6.181878 4.853399 6.830311 5.606185 2.378606 41 H 4.483246 5.261577 5.100928 3.520815 6.211278 36 37 38 39 40 36 H 0.000000 37 H 2.772895 0.000000 38 H 4.105415 2.720868 0.000000 39 H 3.867685 2.416241 1.783546 0.000000 40 H 5.510065 6.107416 4.221052 4.507350 0.000000 41 H 6.470809 5.685419 5.745829 4.041378 6.438576 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692518 0.155783 1.204872 2 15 0 4.181527 -1.360877 -0.809922 3 8 0 2.896382 -0.507084 -0.321184 4 8 0 1.110205 0.061423 1.355470 5 8 0 3.190504 -1.005982 2.168172 6 8 0 5.074835 -0.406518 -1.721275 7 8 0 3.532310 -2.338161 -1.907582 8 8 0 -0.278251 4.176839 -0.876514 9 8 0 -0.489085 1.123311 -0.864309 10 8 0 3.285676 1.503926 1.304614 11 8 0 4.924931 -1.960439 0.324040 12 7 0 -5.551379 -2.973914 -0.017119 13 7 0 -2.764005 0.554152 -1.118341 14 7 0 -4.106975 -1.073688 -1.940148 15 7 0 -4.455695 -1.825069 1.682030 16 7 0 -2.986755 0.050808 1.282971 17 6 0 0.307524 1.267437 1.439247 18 6 0 -1.786134 1.629561 -1.163930 19 6 0 0.178572 1.963830 0.086810 20 6 0 -0.649498 3.266241 0.153742 21 6 0 -2.055104 2.771593 -0.170513 22 6 0 -4.696538 -1.995552 0.369199 23 6 0 -3.238785 -0.147632 -0.020688 24 6 0 -4.070156 -1.135841 -0.557256 25 6 0 -3.316291 -0.071025 -2.224335 26 6 0 -3.634259 -0.832501 2.051497 27 1 0 3.996220 -1.455219 1.802254 28 1 0 2.836838 -2.906409 -1.534248 29 1 0 4.589538 -0.014142 -2.466757 30 1 0 0.643103 4.442955 -0.727848 31 1 0 -5.843357 -3.648656 0.674430 32 1 0 -5.612836 -3.215315 -0.994825 33 1 0 0.758904 1.947602 2.168189 34 1 0 -0.666121 0.921341 1.791580 35 1 0 -1.793458 1.991908 -2.198506 36 1 0 1.181550 2.175525 -0.302288 37 1 0 -0.590306 3.745947 1.141057 38 1 0 -2.670406 3.563410 -0.603358 39 1 0 -2.541106 2.381881 0.726418 40 1 0 -3.088967 0.280367 -3.223227 41 1 0 -3.472645 -0.736002 3.123036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2637511 0.0965344 0.0869470 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.1284083140 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) SCF Done: E(RB+HF-LYP) = -2023.74596819 A.U. after 8 cycles Convg = 0.7621D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000040394 RMS 0.000006885 Step number 62 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.77D-02 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00072 0.00156 0.00253 0.00259 0.00337 Eigenvalues --- 0.00395 0.00418 0.00475 0.00515 0.00963 Eigenvalues --- 0.01154 0.01367 0.02094 0.02195 0.02229 Eigenvalues --- 0.02335 0.02351 0.02419 0.02762 0.02888 Eigenvalues --- 0.03036 0.03321 0.03745 0.04153 0.04390 Eigenvalues --- 0.04776 0.04912 0.05117 0.05350 0.05432 Eigenvalues --- 0.05560 0.05695 0.06011 0.06309 0.06682 Eigenvalues --- 0.06995 0.07557 0.08042 0.09317 0.11037 Eigenvalues --- 0.11707 0.11771 0.14021 0.14625 0.14829 Eigenvalues --- 0.15420 0.15531 0.15918 0.15930 0.15984 Eigenvalues --- 0.15999 0.16023 0.16098 0.16290 0.16619 Eigenvalues --- 0.16824 0.17448 0.18463 0.19677 0.20007 Eigenvalues --- 0.21112 0.21671 0.23151 0.23556 0.23706 Eigenvalues --- 0.24012 0.24255 0.24840 0.25003 0.25028 Eigenvalues --- 0.25247 0.25425 0.25847 0.27434 0.27961 Eigenvalues --- 0.28405 0.29302 0.31727 0.33841 0.34194 Eigenvalues --- 0.34235 0.34270 0.34374 0.34530 0.34565 Eigenvalues --- 0.35486 0.38802 0.39754 0.41535 0.42376 Eigenvalues --- 0.43285 0.44038 0.44438 0.47174 0.50183 Eigenvalues --- 0.50786 0.51104 0.51368 0.52066 0.53259 Eigenvalues --- 0.53540 0.55763 0.56294 0.56605 0.61101 Eigenvalues --- 0.61895 0.63777 0.72819 0.76045 0.77201 Eigenvalues --- 0.77377 0.84735 0.90602 0.97149 0.99561 Eigenvalues --- 1.00674 1.039531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 1.21458 -0.21185 0.05377 -0.05650 Cosine: 0.998 > 0.500 Length: 0.973 GDIIS step was calculated using 4 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.00185000 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16765 -0.00002 -0.00013 0.00009 -0.00004 3.16761 R2 3.00894 0.00001 -0.00001 -0.00005 -0.00007 3.00887 R3 3.00320 -0.00004 0.00007 -0.00003 0.00004 3.00323 R4 2.78968 0.00000 0.00000 0.00001 0.00002 2.78970 R5 3.05845 0.00002 0.00005 0.00002 0.00006 3.05852 R6 3.01135 0.00004 -0.00001 0.00005 0.00004 3.01139 R7 3.03619 -0.00004 0.00005 -0.00005 0.00000 3.03619 R8 2.80164 -0.00001 -0.00002 0.00001 -0.00001 2.80162 R9 2.74224 0.00001 0.00002 0.00003 0.00004 2.74229 R10 1.87539 0.00001 -0.00005 0.00002 -0.00003 1.87536 R11 1.83723 -0.00000 0.00000 -0.00000 -0.00000 1.83723 R12 1.83796 -0.00000 0.00000 0.00000 0.00000 1.83797 R13 2.69141 -0.00001 -0.00000 -0.00001 -0.00001 2.69140 R14 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R15 2.69138 0.00000 -0.00004 0.00002 -0.00001 2.69137 R16 2.71020 -0.00002 0.00002 -0.00010 -0.00008 2.71012 R17 2.56139 0.00000 -0.00001 -0.00001 -0.00002 2.56137 R18 1.90738 -0.00000 -0.00000 -0.00000 -0.00001 1.90737 R19 1.90662 -0.00000 -0.00000 -0.00000 -0.00001 1.90661 R20 2.74811 0.00000 0.00003 -0.00002 0.00001 2.74812 R21 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R22 2.61786 -0.00000 -0.00000 -0.00001 -0.00001 2.61785 R23 2.61685 -0.00001 0.00000 -0.00001 -0.00001 2.61684 R24 2.47206 0.00000 0.00000 0.00000 0.00000 2.47207 R25 2.54278 -0.00000 0.00000 0.00000 0.00001 2.54279 R26 2.53284 0.00000 -0.00000 -0.00000 -0.00000 2.53283 R27 2.53704 0.00000 0.00000 0.00001 0.00001 2.53705 R28 2.52837 -0.00000 0.00000 -0.00000 0.00000 2.52837 R29 2.88496 0.00000 -0.00001 0.00001 -0.00000 2.88496 R30 2.06813 -0.00000 -0.00000 -0.00001 -0.00001 2.06812 R31 2.06310 -0.00000 0.00000 -0.00001 -0.00001 2.06309 R32 2.90518 -0.00000 0.00001 -0.00000 0.00000 2.90518 R33 2.07155 -0.00000 0.00000 -0.00001 -0.00000 2.07155 R34 2.91928 0.00001 0.00000 0.00006 0.00006 2.91934 R35 2.07197 0.00000 -0.00000 0.00001 0.00001 2.07198 R36 2.88178 -0.00001 0.00001 -0.00002 -0.00002 2.88176 R37 2.07734 -0.00000 -0.00000 -0.00000 -0.00000 2.07733 R38 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R39 2.06366 -0.00000 0.00000 -0.00001 -0.00000 2.06366 R40 2.66564 0.00000 -0.00000 0.00001 0.00001 2.66565 R41 2.64267 0.00000 0.00000 -0.00000 -0.00000 2.64267 R42 2.04662 -0.00000 0.00000 -0.00000 -0.00000 2.04662 R43 2.05592 -0.00000 -0.00000 0.00000 0.00000 2.05592 A1 1.75537 0.00000 0.00002 0.00009 0.00011 1.75549 A2 1.79737 0.00002 -0.00003 -0.00007 -0.00009 1.79728 A3 1.95388 -0.00000 0.00004 -0.00002 0.00002 1.95390 A4 1.78313 -0.00000 -0.00006 -0.00005 -0.00011 1.78302 A5 2.03423 -0.00001 0.00003 0.00002 0.00005 2.03428 A6 2.09524 -0.00000 -0.00002 0.00003 0.00001 2.09526 A7 1.87748 -0.00001 0.00010 -0.00013 -0.00003 1.87745 A8 1.77862 -0.00000 -0.00007 0.00009 0.00001 1.77863 A9 1.96117 0.00002 -0.00005 0.00003 -0.00002 1.96115 A10 1.77224 0.00000 -0.00008 0.00004 -0.00004 1.77220 A11 1.98072 -0.00001 0.00000 0.00009 0.00009 1.98081 A12 2.07051 -0.00000 0.00010 -0.00013 -0.00003 2.07048 A13 2.18965 0.00003 -0.00014 -0.00038 -0.00052 2.18913 A14 2.10121 -0.00002 -0.00001 -0.00007 -0.00008 2.10114 A15 1.94102 0.00001 -0.00012 -0.00016 -0.00028 1.94074 A16 1.98276 -0.00000 0.00001 -0.00003 -0.00003 1.98274 A17 1.96284 0.00001 0.00001 0.00005 0.00006 1.96290 A18 1.88807 -0.00000 0.00001 -0.00002 -0.00002 1.88805 A19 1.93388 0.00000 0.00001 0.00002 0.00002 1.93391 A20 2.05974 -0.00000 0.00003 0.00001 0.00003 2.05977 A21 2.07980 -0.00000 0.00003 0.00001 0.00003 2.07984 A22 2.07873 0.00000 0.00003 0.00001 0.00005 2.07878 A23 2.25147 0.00000 0.00001 0.00001 0.00002 2.25149 A24 2.18558 -0.00000 -0.00001 -0.00000 -0.00001 2.18556 A25 1.84116 0.00000 0.00000 0.00001 0.00001 1.84117 A26 1.80830 0.00000 -0.00000 0.00001 0.00000 1.80830 A27 2.06288 0.00000 -0.00000 0.00001 0.00000 2.06289 A28 1.94909 0.00000 -0.00000 0.00001 0.00000 1.94909 A29 1.95485 -0.00001 -0.00001 0.00000 -0.00001 1.95484 A30 1.90374 0.00000 -0.00001 -0.00002 -0.00003 1.90371 A31 1.82190 -0.00000 0.00002 -0.00003 -0.00001 1.82189 A32 1.91920 -0.00000 -0.00000 -0.00004 -0.00005 1.91915 A33 1.93389 0.00001 0.00001 0.00005 0.00005 1.93395 A34 1.92825 0.00000 0.00000 0.00005 0.00005 1.92830 A35 1.92083 0.00000 0.00002 0.00000 0.00002 1.92085 A36 1.86236 -0.00000 0.00001 0.00000 0.00001 1.86236 A37 1.89877 -0.00000 0.00001 -0.00002 -0.00001 1.89876 A38 1.99483 -0.00000 -0.00002 0.00000 -0.00002 1.99481 A39 1.84370 0.00000 -0.00002 -0.00000 -0.00002 1.84368 A40 1.94243 0.00000 0.00001 0.00001 0.00002 1.94245 A41 1.93851 0.00000 0.00001 0.00005 0.00006 1.93858 A42 1.84761 -0.00000 -0.00001 0.00003 0.00002 1.84763 A43 1.87933 0.00000 -0.00001 0.00004 0.00003 1.87936 A44 1.97303 -0.00000 0.00001 -0.00002 -0.00000 1.97302 A45 1.90200 0.00000 0.00001 -0.00002 -0.00001 1.90199 A46 1.92084 -0.00000 -0.00001 -0.00009 -0.00010 1.92074 A47 1.94762 0.00000 -0.00001 -0.00000 -0.00001 1.94761 A48 1.86903 -0.00000 0.00001 -0.00002 -0.00001 1.86902 A49 1.93548 0.00000 0.00000 0.00000 0.00001 1.93549 A50 1.78380 -0.00000 -0.00000 0.00001 0.00001 1.78380 A51 1.95839 0.00000 -0.00001 0.00001 0.00001 1.95839 A52 1.96292 0.00000 0.00000 -0.00000 0.00000 1.96292 A53 1.78963 -0.00000 -0.00000 0.00002 0.00002 1.78966 A54 1.96170 0.00000 0.00000 0.00000 0.00001 1.96171 A55 1.92143 -0.00000 -0.00000 -0.00001 -0.00001 1.92143 A56 1.94805 -0.00000 -0.00000 0.00000 -0.00000 1.94805 A57 1.92977 0.00000 0.00000 -0.00003 -0.00003 1.92975 A58 1.91081 -0.00000 0.00000 0.00000 0.00001 1.91081 A59 2.07420 -0.00000 -0.00000 0.00000 0.00000 2.07421 A60 2.13268 -0.00000 -0.00000 -0.00000 -0.00000 2.13268 A61 2.07613 0.00000 0.00000 0.00000 0.00000 2.07613 A62 2.25181 -0.00000 -0.00000 -0.00000 -0.00000 2.25181 A63 1.83120 0.00000 0.00000 -0.00000 -0.00000 1.83119 A64 2.20016 -0.00000 -0.00000 0.00000 0.00000 2.20016 A65 2.30694 0.00000 -0.00000 0.00001 0.00001 2.30695 A66 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94686 A67 2.02937 -0.00000 0.00000 -0.00001 -0.00001 2.02936 A68 1.99701 -0.00000 0.00000 -0.00001 -0.00001 1.99701 A69 2.10163 0.00000 0.00000 0.00001 0.00001 2.10164 A70 2.18452 -0.00000 -0.00000 -0.00000 -0.00000 2.18452 A71 2.24870 -0.00000 0.00000 -0.00001 -0.00001 2.24870 A72 2.01332 0.00000 -0.00000 0.00000 0.00000 2.01333 A73 2.02116 0.00000 -0.00000 0.00001 0.00000 2.02116 D1 -2.58518 -0.00002 -0.00073 -0.00144 -0.00216 -2.58734 D2 -0.74820 -0.00002 -0.00079 -0.00148 -0.00227 -0.75047 D3 1.52615 -0.00001 -0.00080 -0.00151 -0.00231 1.52384 D4 -2.00359 0.00001 -0.00008 0.00045 0.00037 -2.00322 D5 2.43122 -0.00000 -0.00004 0.00050 0.00046 2.43168 D6 0.11215 0.00001 0.00001 0.00049 0.00050 0.11265 D7 0.70016 0.00000 0.00087 0.00110 0.00197 0.70213 D8 2.51576 0.00001 0.00087 0.00116 0.00204 2.51780 D9 -1.48508 -0.00001 0.00085 0.00117 0.00202 -1.48306 D10 -1.80059 -0.00000 0.00017 0.00074 0.00091 -1.79968 D11 2.62668 -0.00000 0.00025 0.00070 0.00095 2.62764 D12 0.39183 -0.00001 0.00021 0.00078 0.00099 0.39282 D13 -0.96337 0.00000 -0.00201 0.00170 -0.00031 -0.96368 D14 0.89702 -0.00000 -0.00209 0.00177 -0.00032 0.89670 D15 3.13908 -0.00001 -0.00202 0.00169 -0.00033 3.13875 D16 -1.04438 -0.00001 0.00025 -0.00200 -0.00175 -1.04613 D17 -2.98126 -0.00000 0.00019 -0.00190 -0.00171 -2.98297 D18 1.11863 0.00001 0.00019 -0.00196 -0.00178 1.11685 D19 1.29676 0.00000 0.00030 -0.00024 0.00006 1.29682 D20 -0.83189 0.00001 0.00032 -0.00017 0.00015 -0.83174 D21 -2.89302 0.00000 0.00031 -0.00020 0.00011 -2.89291 D22 -1.11876 -0.00000 -0.00021 -0.00032 -0.00052 -1.11929 D23 -3.05728 -0.00000 -0.00021 -0.00031 -0.00052 -3.05781 D24 1.07836 -0.00000 -0.00022 -0.00030 -0.00052 1.07784 D25 -2.32905 0.00000 0.00004 -0.00000 0.00004 -2.32902 D26 -0.15557 -0.00000 0.00003 -0.00000 0.00003 -0.15554 D27 1.94183 0.00000 0.00005 0.00001 0.00005 1.94188 D28 1.91915 0.00000 -0.00001 0.00010 0.00009 1.91923 D29 -0.22872 0.00000 -0.00003 0.00007 0.00004 -0.22868 D30 -2.28284 0.00000 -0.00000 0.00014 0.00013 -2.28271 D31 -0.19547 -0.00000 0.00013 0.00008 0.00021 -0.19526 D32 2.96619 -0.00000 0.00013 -0.00001 0.00013 2.96631 D33 -2.95475 0.00000 -0.00014 0.00002 -0.00013 -2.95488 D34 0.20691 0.00000 -0.00013 -0.00007 -0.00021 0.20670 D35 1.22066 0.00000 -0.00003 0.00015 0.00012 1.22077 D36 -0.87435 0.00000 -0.00004 0.00015 0.00011 -0.87425 D37 -3.01568 0.00000 -0.00002 0.00013 0.00011 -3.01557 D38 -1.79796 0.00000 -0.00001 0.00002 0.00001 -1.79796 D39 2.39021 0.00000 -0.00002 0.00002 -0.00000 2.39021 D40 0.24889 0.00000 -0.00000 0.00000 -0.00000 0.24888 D41 0.09084 -0.00000 0.00005 -0.00012 -0.00008 0.09076 D42 -3.05706 -0.00000 0.00002 -0.00011 -0.00009 -3.05715 D43 3.12826 0.00000 0.00003 -0.00001 0.00002 3.12828 D44 -0.01963 -0.00000 0.00000 0.00000 0.00000 -0.01963 D45 3.06417 0.00000 -0.00002 0.00013 0.00011 3.06428 D46 -0.08430 0.00000 -0.00001 0.00010 0.00008 -0.08421 D47 0.02166 0.00000 -0.00000 0.00002 0.00002 0.02168 D48 -3.12681 -0.00000 0.00000 -0.00001 -0.00000 -3.12681 D49 -3.13516 -0.00000 -0.00002 -0.00000 -0.00003 -3.13519 D50 -0.00045 -0.00000 -0.00000 0.00004 0.00003 -0.00041 D51 -0.01318 0.00000 0.00000 -0.00004 -0.00003 -0.01322 D52 3.13566 0.00000 -0.00000 -0.00001 -0.00001 3.13565 D53 -3.11307 -0.00000 -0.00000 -0.00008 -0.00009 -3.11316 D54 0.00911 0.00000 -0.00001 0.00000 -0.00001 0.00911 D55 -0.00307 0.00000 -0.00001 0.00006 0.00006 -0.00302 D56 3.14085 0.00000 -0.00001 0.00002 0.00001 3.14087 D57 3.13833 -0.00000 -0.00004 0.00005 0.00001 3.13834 D58 0.00427 0.00000 -0.00001 0.00003 0.00002 0.00429 D59 -0.00362 -0.00000 0.00002 -0.00008 -0.00006 -0.00368 D60 3.13564 -0.00000 0.00002 -0.00004 -0.00002 3.13562 D61 1.08685 0.00000 0.00005 0.00037 0.00041 1.08727 D62 -3.12241 0.00000 0.00005 0.00043 0.00048 -3.12194 D63 -0.98071 0.00000 0.00005 0.00029 0.00034 -0.98037 D64 -3.07655 0.00000 0.00002 0.00031 0.00033 -3.07622 D65 -1.00263 0.00000 0.00003 0.00037 0.00040 -1.00224 D66 1.13907 -0.00000 0.00003 0.00023 0.00026 1.13933 D67 -0.93980 0.00000 0.00003 0.00037 0.00040 -0.93940 D68 1.13412 0.00000 0.00003 0.00043 0.00046 1.13458 D69 -3.00737 0.00000 0.00004 0.00029 0.00033 -3.00703 D70 0.47544 -0.00000 -0.00002 -0.00006 -0.00008 0.47536 D71 2.56962 -0.00000 -0.00002 -0.00004 -0.00006 2.56955 D72 -1.57850 0.00000 -0.00002 -0.00004 -0.00006 -1.57856 D73 2.60284 0.00000 -0.00001 -0.00006 -0.00007 2.60277 D74 -1.58617 0.00000 -0.00001 -0.00004 -0.00005 -1.58622 D75 0.54890 0.00000 -0.00001 -0.00004 -0.00004 0.54886 D76 -1.59365 0.00000 -0.00004 -0.00005 -0.00009 -1.59374 D77 0.50053 0.00000 -0.00004 -0.00003 -0.00007 0.50046 D78 2.63560 0.00000 -0.00004 -0.00003 -0.00007 2.63554 D79 -1.47648 0.00000 0.00000 -0.00009 -0.00008 -1.47656 D80 0.51557 -0.00000 0.00001 -0.00011 -0.00010 0.51548 D81 2.62226 0.00000 0.00001 -0.00010 -0.00009 2.62218 D82 2.68085 -0.00000 -0.00001 -0.00016 -0.00017 2.68068 D83 -1.61028 -0.00000 -0.00000 -0.00018 -0.00018 -1.61047 D84 0.49641 -0.00000 -0.00000 -0.00017 -0.00018 0.49623 D85 0.54967 0.00000 -0.00002 -0.00006 -0.00009 0.54959 D86 2.54172 -0.00000 -0.00002 -0.00008 -0.00010 2.54162 D87 -1.63478 0.00000 -0.00002 -0.00007 -0.00009 -1.63487 D88 1.46139 0.00000 -0.00000 0.00010 0.00010 1.46149 D89 -0.64224 0.00000 -0.00000 0.00008 0.00008 -0.64216 D90 -2.77379 0.00000 -0.00001 0.00010 0.00009 -2.77370 D91 -0.58779 0.00000 0.00000 0.00011 0.00011 -0.58768 D92 -2.69143 0.00000 0.00000 0.00009 0.00009 -2.69133 D93 1.46021 0.00000 0.00000 0.00010 0.00010 1.46031 D94 -2.69134 0.00000 0.00001 0.00009 0.00010 -2.69123 D95 1.48822 0.00000 0.00001 0.00007 0.00008 1.48830 D96 -0.64333 -0.00000 0.00001 0.00009 0.00009 -0.64324 D97 -0.03552 0.00000 0.00003 0.00009 0.00012 -0.03540 D98 3.11320 0.00000 0.00001 0.00005 0.00006 3.11326 D99 3.12615 -0.00000 0.00004 -0.00000 0.00004 3.12619 D100 -0.00831 -0.00000 0.00002 -0.00004 -0.00002 -0.00833 D101 0.01312 0.00000 0.00000 -0.00002 -0.00002 0.01309 D102 -3.13416 0.00000 0.00002 0.00001 0.00003 -3.13413 D103 -3.13453 -0.00000 -0.00002 -0.00001 -0.00004 -3.13457 D104 0.00138 0.00000 -0.00001 0.00002 0.00001 0.00139 Item Value Threshold Converged? Maximum Force 0.000040 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.011376 0.010000 NO RMS Displacement 0.001850 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928236 0.000000 3 O 1.676228 1.618498 0.000000 4 O 1.592227 4.018577 2.514992 0.000000 5 O 1.589243 3.158920 2.555744 2.475256 0.000000 6 O 3.814133 1.593560 2.591546 5.039687 4.363644 7 O 4.075925 1.606681 2.504818 4.720779 4.301614 8 O 5.414987 7.108700 5.684759 4.883168 6.939748 9 O 3.917033 5.291069 3.797013 2.935018 5.222156 10 O 1.476246 3.670111 2.615144 2.610782 2.656051 11 O 3.199203 1.482556 2.577518 4.439606 2.706059 12 N 8.903456 9.902109 8.807874 7.448986 9.224452 13 N 5.944487 7.213301 5.814879 4.623538 6.978390 14 N 7.592760 8.373547 7.211902 6.275128 8.375470 15 N 7.434095 9.005582 7.735157 5.886982 7.706583 16 N 5.681614 7.602447 6.124695 4.098494 6.330124 17 C 2.641692 5.193616 3.598506 1.451155 3.743213 18 C 5.276849 6.685150 5.215901 4.147078 6.543620 19 C 3.292212 5.279637 3.695384 2.469134 4.714144 20 C 4.684723 6.757464 5.199209 3.848616 6.087231 21 C 5.592423 7.508820 5.940567 4.437996 6.874489 22 C 7.742274 8.982693 7.770125 6.239704 8.151072 23 C 6.065029 7.562935 6.154382 4.567093 6.846482 24 C 7.107840 8.262196 7.000504 5.651311 7.757324 25 C 6.922893 7.740821 6.513398 5.694952 7.906602 26 C 6.460229 8.343219 6.957532 4.878823 6.829124 27 H 2.156622 2.621179 2.572848 3.291014 0.992396 28 H 4.112168 2.172944 2.690090 4.490887 4.176771 29 H 4.135680 2.173770 2.777384 5.168704 4.942402 30 H 5.129468 6.795652 5.453131 4.873986 6.675619 31 H 9.361717 10.394260 9.342714 7.911801 9.531646 32 H 9.230665 9.974877 8.957305 7.840559 9.612857 33 H 2.806507 5.614417 4.097400 2.083643 3.825925 34 H 3.494319 5.956651 4.381294 2.021144 4.327786 35 H 5.922970 6.991105 5.636186 4.979113 7.273028 36 H 2.938153 4.663516 3.183112 2.687349 4.501048 37 H 4.864785 7.255114 5.690004 4.063611 6.158608 38 H 6.606266 8.440158 6.901933 5.513372 7.931783 39 H 5.707716 7.846763 6.246113 4.372259 6.812708 40 H 7.284060 7.836421 6.699128 6.216942 8.376086 41 H 6.518924 8.631331 7.245811 4.977170 6.737864 6 7 8 9 10 6 O 0.000000 7 O 2.478957 0.000000 8 O 7.093505 7.617085 0.000000 9 O 5.832911 5.409494 3.060873 0.000000 10 O 3.998553 5.013283 4.959962 4.370841 0.000000 11 O 2.573113 2.657454 8.133313 6.343747 3.953992 12 N 11.067490 9.307013 8.926237 6.567568 9.995523 13 N 7.920949 6.977527 4.400210 2.358769 6.586365 14 N 9.210855 7.748820 6.584784 4.367356 8.475845 15 N 10.221526 8.778756 7.747220 5.559877 8.436003 16 N 8.616265 7.645588 5.387298 3.464127 6.439101 17 C 5.958137 5.883384 3.764341 2.441684 2.990542 18 C 7.177470 6.679310 2.974117 1.424212 5.642571 19 C 5.730164 5.808514 2.456451 1.434135 3.369072 20 C 7.051841 7.290521 1.424225 2.377888 4.462551 21 C 7.956715 7.770012 2.372814 2.377104 5.684002 22 C 10.120922 8.551335 7.692296 5.380776 8.766561 23 C 8.490947 7.367315 5.310210 3.144573 6.860180 24 C 9.249802 7.820252 6.534935 4.245327 8.034736 25 C 8.414123 7.225470 5.393667 3.356962 7.650668 26 C 9.502458 8.330110 6.702888 4.713850 7.342377 27 H 3.832198 3.842084 7.560240 5.821104 3.082728 28 H 3.360637 0.972609 7.768084 5.272152 5.264679 29 H 0.972220 2.613523 6.613232 5.444621 4.267886 30 H 6.639594 7.463715 0.970469 3.510405 4.444124 31 H 11.642585 9.819955 9.726989 7.335515 10.502716 32 H 11.078234 9.239426 9.116823 6.715284 10.332701 33 H 6.266442 6.532835 3.913254 3.381232 2.706541 34 H 6.859126 6.477621 4.227204 2.669357 4.023991 35 H 7.289448 6.871939 2.969585 2.058127 6.189900 36 H 4.879211 5.335621 2.542733 2.052802 2.731870 37 H 7.581300 7.956701 2.086534 3.303004 4.480151 38 H 8.772451 8.661938 2.484563 3.283335 6.584557 39 H 8.470195 8.132790 3.303250 2.885369 5.920914 40 H 8.330061 7.244520 5.347071 3.610286 7.915041 41 H 9.831866 8.776870 7.094737 5.315911 7.348802 11 12 13 14 15 11 O 0.000000 12 N 10.536138 0.000000 13 N 8.219544 4.629177 0.000000 14 N 9.357327 3.065157 2.264680 0.000000 15 N 9.484221 2.325391 4.045316 3.715696 0.000000 16 N 8.222570 4.173291 2.463591 3.592754 2.415766 17 C 5.743196 7.378296 4.060173 6.032435 5.684499 18 C 7.756000 6.056749 1.454244 3.646418 5.211590 19 C 6.162622 7.564708 3.478240 5.630358 6.194979 20 C 7.642444 7.937008 3.666697 5.930705 6.537826 21 C 8.447602 6.727360 2.513545 4.703994 5.506654 22 C 9.626522 1.355416 3.528235 2.555489 1.345586 23 C 8.372876 3.651832 1.386635 2.301227 2.682147 24 C 9.079774 2.421619 2.208372 1.384774 2.374472 25 C 8.833520 4.277169 1.385307 1.308161 4.431102 26 C 8.808332 3.541203 3.567639 4.026775 1.340318 27 H 1.818185 9.840223 7.634748 8.935946 8.463552 28 H 2.950353 8.533570 6.603345 7.200950 8.051833 29 H 3.418988 10.847168 7.497886 8.778416 10.116818 30 H 7.772241 9.689681 5.185190 7.380419 8.431749 31 H 10.911379 1.009336 5.510001 4.059757 2.503270 32 H 10.699354 1.008936 4.726518 2.783495 3.230693 33 H 6.001865 8.295592 5.015282 7.048612 6.454626 34 H 6.459722 6.504572 3.606079 5.453887 4.681466 35 H 8.193323 6.598436 2.043481 3.849252 6.059308 36 H 5.612000 8.481283 4.343051 6.419420 7.191876 37 H 7.976693 8.432512 4.474017 6.714796 6.802011 38 H 9.437240 7.167928 3.054455 5.035181 6.119218 39 H 8.647228 6.188510 2.606377 4.637098 4.719758 40 H 9.048061 5.189693 2.147350 2.125111 5.510211 41 H 8.939941 4.380629 4.489543 5.113933 2.056442 16 17 18 19 20 16 N 0.000000 17 C 3.515472 0.000000 18 C 3.149824 3.360293 0.000000 19 C 3.887182 1.526654 2.352884 0.000000 20 C 4.132346 2.561980 2.388933 1.544848 0.000000 21 C 3.222253 3.230590 1.537356 2.389166 1.524964 22 C 2.818850 6.069201 4.895150 6.286793 6.641581 23 C 1.342547 4.087968 2.564308 4.018497 4.288233 24 C 2.443020 5.378432 3.637624 5.298554 5.619988 25 C 3.524862 5.324094 2.521466 4.657868 4.889207 26 C 1.337957 4.508269 4.451568 5.120335 5.413780 27 H 7.164218 4.599113 7.194499 5.404319 6.825590 28 H 7.120257 5.718221 6.492295 5.783443 7.290483 29 H 8.454264 5.934355 6.710688 5.464863 6.710713 30 H 6.042396 3.859150 3.742799 2.650797 1.957703 31 H 4.713445 7.911380 6.906557 8.252893 8.663841 32 H 4.769932 7.814939 6.176182 7.844400 8.244021 33 H 4.290854 1.094401 4.204834 2.160792 2.789133 34 H 2.530367 1.091741 3.239106 2.169487 2.860575 35 H 4.160830 4.262952 1.096218 3.018666 2.909654 36 H 4.939975 2.149761 3.138053 1.096444 2.179496 37 H 4.406306 2.652912 3.349926 2.208776 1.099276 38 H 3.999529 4.279358 2.199086 3.339419 2.178427 39 H 2.437578 3.141049 2.170105 2.825038 2.165204 40 H 4.513204 5.852294 2.785382 4.946377 5.125490 41 H 2.059371 4.597942 5.178659 5.462603 5.727451 21 22 23 24 25 21 C 0.000000 22 C 5.476622 0.000000 23 C 3.153594 2.385761 0.000000 24 C 4.413344 1.410599 1.398441 0.000000 25 C 3.726810 3.512173 2.206340 2.116909 0.000000 26 C 4.518850 2.304618 2.217977 2.662268 4.354740 27 H 7.640820 8.829337 7.576708 8.412738 8.463443 28 H 7.622384 7.832077 6.849578 7.205155 6.816944 29 H 7.559896 9.911889 8.203507 8.940124 7.910630 30 H 3.222472 8.436359 6.053465 7.305465 6.188399 31 H 7.502221 2.034978 4.418620 3.312944 5.252478 32 H 7.012784 2.046463 3.999468 2.625937 4.083189 33 H 3.750493 6.967579 5.016215 6.344712 6.322608 34 H 3.033956 5.174524 3.323552 4.619132 4.912776 35 H 2.188422 5.560629 3.377783 4.202342 2.564218 36 H 3.293675 7.238962 5.001638 6.213817 5.382525 37 H 2.194350 7.100657 4.850028 6.230881 5.772829 38 H 1.092213 5.996013 3.799228 4.903460 4.031612 39 H 1.092042 4.892264 2.728167 4.044677 3.914612 40 H 4.073595 4.546390 3.234486 3.174236 1.083022 41 H 5.015929 3.266194 3.206854 3.749870 5.390836 26 27 28 29 30 26 C 0.000000 27 H 7.662186 0.000000 28 H 7.691134 3.818819 0.000000 29 H 9.420154 4.545512 3.508398 0.000000 30 H 7.338329 7.240262 7.713663 6.197590 0.000000 31 H 3.834996 10.147173 8.996727 11.488989 10.465097 32 H 4.344276 10.164425 8.481540 10.796780 9.892524 33 H 5.200280 4.710739 6.451412 6.322819 3.824325 34 H 3.457485 5.233409 6.167259 6.827529 4.523861 35 H 5.424788 7.837020 6.777596 6.694769 3.756375 36 H 6.146733 5.052656 5.486434 4.589705 2.369247 37 H 5.572649 6.965468 7.949970 7.344072 2.344990 38 H 5.224993 8.684580 8.551696 8.302721 3.430406 39 H 3.644493 7.656873 7.879199 8.170490 4.062196 40 H 5.418360 8.859559 6.943210 7.721857 6.122689 41 H 1.087947 7.620985 8.144399 9.838053 7.654356 31 32 33 34 35 31 H 0.000000 32 H 1.739940 0.000000 33 H 8.782982 8.789779 0.000000 34 H 6.995458 7.024613 1.796060 0.000000 35 H 7.514735 6.568970 5.058043 4.282375 0.000000 36 H 9.177567 8.700961 2.516766 3.061239 3.532658 37 H 9.082361 8.845595 2.471440 2.899835 3.959476 38 H 7.982024 7.400074 4.695861 4.091082 2.404831 39 H 6.875552 6.612510 3.627233 2.604998 3.044043 40 H 6.181894 4.853402 6.830219 5.606134 2.378579 41 H 4.483250 5.261587 5.100995 3.520988 6.211280 36 37 38 39 40 36 H 0.000000 37 H 2.772894 0.000000 38 H 4.105321 2.720890 0.000000 39 H 3.867703 2.416183 1.783549 0.000000 40 H 5.510000 6.107415 4.221089 4.507323 0.000000 41 H 6.470972 5.685190 5.745757 4.041291 6.438586 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692284 0.153471 1.205365 2 15 0 4.183529 -1.358888 -0.810454 3 8 0 2.896606 -0.508000 -0.321215 4 8 0 1.109968 0.059077 1.355547 5 8 0 3.189836 -1.009338 2.167660 6 8 0 5.075400 -0.401801 -1.720390 7 8 0 3.536554 -2.336073 -1.909525 8 8 0 -0.276803 4.175996 -0.874515 9 8 0 -0.489280 1.122525 -0.863871 10 8 0 3.285598 1.501443 1.306605 11 8 0 4.927527 -1.958450 0.323109 12 7 0 -5.554165 -2.972074 -0.018804 13 7 0 -2.764500 0.554701 -1.118307 14 7 0 -4.108395 -1.071962 -1.940915 15 7 0 -4.458037 -1.824536 1.680933 16 7 0 -2.987871 0.050568 1.282784 17 6 0 0.307382 1.265150 1.439780 18 6 0 -1.786031 1.629594 -1.163366 19 6 0 0.178750 1.962211 0.087659 20 6 0 -0.648652 3.265054 0.155208 21 6 0 -2.054477 2.771344 -0.169480 22 6 0 -4.698823 -1.994360 0.368003 23 6 0 -3.239851 -0.147216 -0.020988 24 6 0 -4.071767 -1.134698 -0.558048 25 6 0 -3.317033 -0.069693 -2.224614 26 6 0 -3.636003 -0.832646 2.050888 27 1 0 3.996658 -1.456931 1.802216 28 1 0 2.843044 -2.907152 -1.536858 29 1 0 4.589693 -0.009698 -2.465746 30 1 0 0.644527 4.441897 -0.725318 31 1 0 -5.846771 -3.646831 0.672459 32 1 0 -5.615745 -3.212999 -0.996615 33 1 0 0.758774 1.944920 2.169075 34 1 0 -0.666338 0.918975 1.791818 35 1 0 -1.793087 1.992365 -2.197794 36 1 0 1.181833 2.173671 -0.301311 37 1 0 -0.589319 3.744195 1.142787 38 1 0 -2.669273 3.563706 -0.602050 39 1 0 -2.540809 2.381505 0.727215 40 1 0 -3.089374 0.281948 -3.223342 41 1 0 -3.474455 -0.736672 3.122484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639189 0.0964741 0.0869188 428 basis functions, 836 primitive gaussians, 428 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.0351275810 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) SCF Done: E(RB+HF-LYP) = -2023.74596825 A.U. after 7 cycles Convg = 0.5635D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000035311 RMS 0.000004580 Step number 63 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.57D-03 DXMaxT set to 3.72D-01 Eigenvalues --- 0.00066 0.00150 0.00258 0.00263 0.00335 Eigenvalues --- 0.00385 0.00413 0.00473 0.00497 0.00974 Eigenvalues --- 0.01148 0.01363 0.02093 0.02195 0.02228 Eigenvalues --- 0.02334 0.02351 0.02420 0.02717 0.02886 Eigenvalues --- 0.03033 0.03320 0.03749 0.04167 0.04402 Eigenvalues --- 0.04777 0.04911 0.05129 0.05352 0.05431 Eigenvalues --- 0.05582 0.05700 0.06012 0.06303 0.06683 Eigenvalues --- 0.06994 0.07545 0.08037 0.09316 0.11126 Eigenvalues --- 0.11704 0.11763 0.14026 0.14617 0.14815 Eigenvalues --- 0.15406 0.15561 0.15888 0.15928 0.15969 Eigenvalues --- 0.15999 0.16022 0.16088 0.16287 0.16536 Eigenvalues --- 0.16821 0.17445 0.18439 0.19705 0.20003 Eigenvalues --- 0.21113 0.21651 0.23153 0.23566 0.23695 Eigenvalues --- 0.23966 0.24248 0.24808 0.24999 0.25026 Eigenvalues --- 0.25204 0.25478 0.25840 0.27374 0.28046 Eigenvalues --- 0.28426 0.29144 0.31760 0.33834 0.34190 Eigenvalues --- 0.34238 0.34269 0.34368 0.34525 0.34561 Eigenvalues --- 0.35372 0.38598 0.39755 0.41513 0.42385 Eigenvalues --- 0.43281 0.44038 0.44438 0.47094 0.50156 Eigenvalues --- 0.50781 0.51104 0.51362 0.52058 0.53248 Eigenvalues --- 0.53542 0.55329 0.56265 0.56468 0.61101 Eigenvalues --- 0.61879 0.63724 0.72376 0.76041 0.77200 Eigenvalues --- 0.77371 0.84538 0.90290 0.97050 0.99558 Eigenvalues --- 1.00642 1.037911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.33904 -0.14997 -0.64786 0.36426 0.22253 DIIS coeff's: -0.16648 -0.07240 0.10684 -0.06136 0.14433 DIIS coeff's: -0.08767 -0.01760 0.00539 0.07746 0.00604 DIIS coeff's: -0.14638 0.13277 -0.05429 0.00533 Cosine: 0.940 > 0.500 Length: 1.848 GDIIS step was calculated using 19 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.00042100 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16761 -0.00002 -0.00012 -0.00001 -0.00013 3.16748 R2 3.00887 0.00002 0.00001 0.00001 0.00003 3.00890 R3 3.00323 -0.00003 -0.00002 -0.00002 -0.00004 3.00320 R4 2.78970 -0.00000 0.00001 0.00000 0.00001 2.78971 R5 3.05852 0.00001 0.00006 0.00001 0.00007 3.05859 R6 3.01139 0.00003 0.00004 0.00001 0.00005 3.01144 R7 3.03619 -0.00004 -0.00006 -0.00003 -0.00009 3.03610 R8 2.80162 -0.00001 -0.00002 0.00000 -0.00001 2.80161 R9 2.74229 0.00001 0.00004 0.00001 0.00005 2.74234 R10 1.87536 0.00000 -0.00002 0.00000 -0.00001 1.87534 R11 1.83723 -0.00000 -0.00001 0.00001 -0.00000 1.83723 R12 1.83797 -0.00001 -0.00001 -0.00000 -0.00001 1.83796 R13 2.69140 -0.00000 -0.00001 0.00000 -0.00001 2.69139 R14 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R15 2.69137 0.00000 -0.00000 0.00001 0.00001 2.69138 R16 2.71012 -0.00001 -0.00005 0.00000 -0.00005 2.71008 R17 2.56137 0.00001 0.00003 0.00001 0.00003 2.56140 R18 1.90737 -0.00000 -0.00000 0.00001 0.00000 1.90737 R19 1.90661 -0.00000 -0.00000 0.00000 0.00000 1.90661 R20 2.74812 -0.00000 0.00002 -0.00001 0.00000 2.74813 R21 2.62036 -0.00001 -0.00002 0.00000 -0.00001 2.62035 R22 2.61785 -0.00000 -0.00001 0.00000 -0.00001 2.61784 R23 2.61684 -0.00001 -0.00001 -0.00000 -0.00002 2.61683 R24 2.47207 0.00000 0.00001 -0.00000 0.00001 2.47207 R25 2.54279 -0.00000 -0.00001 -0.00001 -0.00002 2.54277 R26 2.53283 0.00000 0.00001 -0.00000 0.00001 2.53284 R27 2.53705 -0.00000 0.00000 -0.00000 -0.00000 2.53704 R28 2.52837 -0.00000 -0.00000 -0.00000 -0.00001 2.52837 R29 2.88496 0.00000 -0.00002 0.00001 -0.00000 2.88496 R30 2.06812 -0.00000 -0.00001 0.00000 -0.00001 2.06811 R31 2.06309 0.00000 -0.00000 0.00001 0.00000 2.06309 R32 2.90518 -0.00000 0.00000 -0.00000 -0.00000 2.90518 R33 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 R34 2.91934 0.00000 0.00004 -0.00000 0.00003 2.91937 R35 2.07198 0.00000 0.00000 -0.00000 0.00000 2.07198 R36 2.88176 0.00000 0.00001 -0.00001 0.00000 2.88177 R37 2.07733 -0.00000 -0.00000 -0.00000 -0.00000 2.07733 R38 2.06398 -0.00000 -0.00000 0.00000 -0.00000 2.06398 R39 2.06366 -0.00000 0.00001 -0.00001 -0.00000 2.06366 R40 2.66565 0.00000 -0.00000 0.00000 0.00000 2.66565 R41 2.64267 0.00000 0.00001 -0.00000 0.00001 2.64268 R42 2.04662 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 R43 2.05592 -0.00000 -0.00000 -0.00000 -0.00000 2.05592 A1 1.75549 -0.00001 -0.00002 -0.00002 -0.00004 1.75545 A2 1.79728 0.00000 0.00003 -0.00000 0.00002 1.79730 A3 1.95390 0.00000 0.00003 0.00002 0.00005 1.95394 A4 1.78302 0.00001 0.00004 0.00001 0.00005 1.78307 A5 2.03428 -0.00000 -0.00001 0.00001 -0.00000 2.03428 A6 2.09526 -0.00000 -0.00006 -0.00001 -0.00007 2.09519 A7 1.87745 0.00000 -0.00008 0.00000 -0.00008 1.87737 A8 1.77863 -0.00000 0.00001 -0.00000 0.00000 1.77864 A9 1.96115 0.00000 0.00002 0.00001 0.00002 1.96117 A10 1.77220 0.00000 0.00007 -0.00000 0.00007 1.77227 A11 1.98081 -0.00000 0.00003 -0.00000 0.00003 1.98083 A12 2.07048 -0.00000 -0.00005 0.00000 -0.00005 2.07043 A13 2.18913 -0.00001 -0.00011 -0.00001 -0.00012 2.18901 A14 2.10114 -0.00001 -0.00004 -0.00000 -0.00004 2.10110 A15 1.94074 0.00000 0.00001 0.00000 0.00002 1.94075 A16 1.98274 -0.00000 -0.00002 -0.00001 -0.00002 1.98271 A17 1.96290 0.00000 0.00006 -0.00003 0.00003 1.96293 A18 1.88805 0.00000 0.00000 0.00000 0.00001 1.88806 A19 1.93391 0.00000 0.00002 -0.00001 0.00001 1.93392 A20 2.05977 -0.00000 -0.00005 -0.00001 -0.00007 2.05970 A21 2.07984 -0.00000 -0.00005 -0.00002 -0.00007 2.07977 A22 2.07878 0.00000 -0.00004 -0.00002 -0.00006 2.07872 A23 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25148 A24 2.18556 0.00000 -0.00001 0.00001 -0.00000 2.18556 A25 1.84117 0.00000 0.00001 -0.00000 0.00000 1.84117 A26 1.80830 0.00000 0.00000 0.00000 0.00000 1.80831 A27 2.06289 0.00000 0.00001 -0.00000 0.00000 2.06289 A28 1.94909 0.00000 0.00000 -0.00000 0.00000 1.94909 A29 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A30 1.90371 -0.00000 -0.00000 -0.00001 -0.00001 1.90370 A31 1.82189 0.00000 -0.00001 0.00001 -0.00000 1.82189 A32 1.91915 0.00000 0.00002 -0.00001 0.00002 1.91917 A33 1.93395 0.00000 -0.00001 0.00001 0.00000 1.93395 A34 1.92830 -0.00000 0.00000 -0.00001 -0.00001 1.92830 A35 1.92085 -0.00000 -0.00002 -0.00000 -0.00002 1.92083 A36 1.86236 -0.00000 -0.00001 0.00001 -0.00000 1.86236 A37 1.89876 0.00000 0.00002 -0.00001 0.00001 1.89877 A38 1.99481 0.00000 -0.00001 0.00001 0.00000 1.99481 A39 1.84368 0.00000 0.00001 -0.00001 0.00001 1.84369 A40 1.94245 -0.00000 -0.00000 0.00000 0.00000 1.94245 A41 1.93858 0.00000 0.00001 -0.00000 0.00001 1.93859 A42 1.84763 0.00000 0.00001 0.00000 0.00001 1.84764 A43 1.87936 0.00000 0.00004 -0.00001 0.00003 1.87939 A44 1.97302 -0.00000 -0.00001 0.00000 -0.00001 1.97302 A45 1.90199 0.00000 0.00001 0.00000 0.00001 1.90200 A46 1.92074 -0.00000 -0.00006 0.00000 -0.00005 1.92069 A47 1.94761 -0.00000 -0.00001 -0.00000 -0.00001 1.94760 A48 1.86902 0.00000 0.00002 -0.00000 0.00002 1.86904 A49 1.93549 -0.00000 0.00000 0.00000 0.00000 1.93549 A50 1.78380 -0.00000 -0.00001 0.00001 -0.00000 1.78380 A51 1.95839 0.00000 -0.00001 0.00000 -0.00001 1.95839 A52 1.96292 0.00000 0.00001 -0.00000 0.00000 1.96293 A53 1.78966 -0.00000 0.00000 0.00001 0.00001 1.78966 A54 1.96171 0.00000 -0.00000 0.00000 -0.00000 1.96170 A55 1.92143 -0.00000 -0.00001 -0.00000 -0.00001 1.92141 A56 1.94805 0.00000 0.00001 -0.00000 0.00001 1.94806 A57 1.92975 0.00000 0.00000 -0.00000 0.00000 1.92975 A58 1.91081 -0.00000 0.00000 -0.00000 -0.00000 1.91081 A59 2.07421 -0.00000 0.00000 -0.00001 -0.00000 2.07420 A60 2.13268 -0.00000 -0.00001 0.00001 -0.00001 2.13267 A61 2.07613 0.00000 0.00001 -0.00000 0.00001 2.07614 A62 2.25181 -0.00000 -0.00001 -0.00000 -0.00001 2.25181 A63 1.83119 0.00000 -0.00000 0.00000 0.00000 1.83120 A64 2.20016 0.00000 0.00001 -0.00000 0.00000 2.20016 A65 2.30695 0.00000 0.00002 -0.00000 0.00002 2.30697 A66 1.94686 -0.00000 -0.00000 -0.00000 -0.00001 1.94685 A67 2.02936 -0.00000 -0.00002 0.00000 -0.00001 2.02935 A68 1.99701 -0.00000 -0.00000 0.00000 -0.00000 1.99700 A69 2.10164 0.00000 0.00001 -0.00000 0.00001 2.10165 A70 2.18452 -0.00000 -0.00001 0.00000 -0.00001 2.18451 A71 2.24870 -0.00000 -0.00001 0.00001 -0.00001 2.24869 A72 2.01333 0.00000 0.00001 -0.00000 0.00000 2.01333 A73 2.02116 0.00000 0.00001 -0.00000 0.00000 2.02117 D1 -2.58734 -0.00000 -0.00037 -0.00006 -0.00043 -2.58777 D2 -0.75047 0.00000 -0.00032 -0.00006 -0.00038 -0.75085 D3 1.52384 -0.00000 -0.00036 -0.00006 -0.00042 1.52341 D4 -2.00322 0.00000 -0.00031 -0.00004 -0.00035 -2.00357 D5 2.43168 -0.00000 -0.00035 -0.00003 -0.00037 2.43131 D6 0.11265 0.00000 -0.00030 -0.00002 -0.00032 0.11233 D7 0.70213 0.00000 0.00020 -0.00007 0.00013 0.70226 D8 2.51780 -0.00000 0.00020 -0.00010 0.00011 2.51790 D9 -1.48306 -0.00000 0.00018 -0.00009 0.00009 -1.48297 D10 -1.79968 0.00000 0.00036 0.00008 0.00043 -1.79925 D11 2.62764 -0.00000 0.00030 0.00008 0.00038 2.62802 D12 0.39282 -0.00000 0.00035 0.00008 0.00043 0.39324 D13 -0.96368 0.00000 0.00148 -0.00005 0.00143 -0.96226 D14 0.89670 0.00000 0.00149 -0.00005 0.00143 0.89813 D15 3.13875 0.00000 0.00149 -0.00006 0.00143 3.14019 D16 -1.04613 0.00000 -0.00057 -0.00001 -0.00058 -1.04671 D17 -2.98297 -0.00000 -0.00051 -0.00001 -0.00052 -2.98349 D18 1.11685 0.00000 -0.00057 -0.00001 -0.00058 1.11627 D19 1.29682 -0.00000 -0.00002 -0.00001 -0.00003 1.29679 D20 -0.83174 -0.00000 -0.00005 0.00001 -0.00004 -0.83178 D21 -2.89291 0.00000 -0.00004 0.00001 -0.00003 -2.89293 D22 -1.11929 -0.00000 -0.00016 -0.00005 -0.00022 -1.11950 D23 -3.05781 -0.00000 -0.00016 -0.00006 -0.00022 -3.05802 D24 1.07784 -0.00000 -0.00018 -0.00005 -0.00023 1.07760 D25 -2.32902 0.00000 -0.00006 0.00004 -0.00002 -2.32904 D26 -0.15554 -0.00000 -0.00009 0.00006 -0.00003 -0.15557 D27 1.94188 -0.00000 -0.00009 0.00006 -0.00003 1.94186 D28 1.91923 -0.00000 0.00009 -0.00003 0.00006 1.91930 D29 -0.22868 -0.00000 0.00009 -0.00004 0.00005 -0.22862 D30 -2.28271 0.00000 0.00013 -0.00004 0.00009 -2.28262 D31 -0.19526 -0.00000 -0.00019 -0.00010 -0.00029 -0.19555 D32 2.96631 -0.00000 -0.00016 -0.00007 -0.00023 2.96608 D33 -2.95488 0.00000 0.00021 0.00006 0.00027 -2.95460 D34 0.20670 0.00000 0.00023 0.00009 0.00033 0.20702 D35 1.22077 -0.00000 -0.00003 0.00002 -0.00001 1.22077 D36 -0.87425 0.00000 0.00001 0.00000 0.00001 -0.87424 D37 -3.01557 0.00000 0.00000 -0.00000 0.00000 -3.01557 D38 -1.79796 -0.00000 0.00000 0.00002 0.00002 -1.79793 D39 2.39021 0.00000 0.00004 0.00000 0.00004 2.39025 D40 0.24888 0.00000 0.00003 -0.00000 0.00003 0.24891 D41 0.09076 -0.00000 -0.00001 -0.00000 -0.00002 0.09074 D42 -3.05715 0.00000 -0.00000 0.00002 0.00002 -3.05713 D43 3.12828 -0.00000 -0.00004 -0.00000 -0.00004 3.12824 D44 -0.01963 0.00000 -0.00002 0.00002 -0.00000 -0.01963 D45 3.06428 -0.00000 -0.00001 -0.00002 -0.00004 3.06424 D46 -0.08421 0.00000 -0.00002 -0.00000 -0.00002 -0.08423 D47 0.02168 -0.00000 0.00001 -0.00002 -0.00001 0.02167 D48 -3.12681 -0.00000 0.00001 -0.00000 0.00000 -3.12681 D49 -3.13519 0.00000 -0.00002 0.00003 0.00002 -3.13517 D50 -0.00041 -0.00000 -0.00003 0.00000 -0.00002 -0.00044 D51 -0.01322 0.00000 0.00001 0.00001 0.00002 -0.01319 D52 3.13565 0.00000 0.00001 -0.00001 0.00001 3.13566 D53 -3.11316 0.00000 0.00003 0.00003 0.00006 -3.11310 D54 0.00911 0.00000 0.00001 -0.00000 0.00001 0.00912 D55 -0.00302 -0.00000 -0.00001 -0.00002 -0.00003 -0.00305 D56 3.14087 0.00000 0.00003 -0.00000 0.00002 3.14089 D57 3.13834 -0.00000 -0.00002 0.00003 0.00001 3.13835 D58 0.00429 -0.00000 -0.00003 -0.00000 -0.00003 0.00426 D59 -0.00368 0.00000 0.00002 0.00002 0.00004 -0.00364 D60 3.13562 -0.00000 -0.00002 0.00001 -0.00001 3.13560 D61 1.08727 0.00000 0.00013 -0.00001 0.00012 1.08738 D62 -3.12194 0.00000 0.00014 -0.00001 0.00014 -3.12180 D63 -0.98037 -0.00000 0.00007 0.00000 0.00007 -0.98030 D64 -3.07622 0.00000 0.00014 -0.00002 0.00012 -3.07610 D65 -1.00224 0.00000 0.00016 -0.00002 0.00014 -1.00210 D66 1.13933 -0.00000 0.00008 -0.00001 0.00007 1.13940 D67 -0.93940 0.00000 0.00015 -0.00003 0.00012 -0.93928 D68 1.13458 0.00000 0.00017 -0.00002 0.00014 1.13473 D69 -3.00703 -0.00000 0.00009 -0.00002 0.00007 -3.00696 D70 0.47536 0.00000 0.00005 -0.00006 -0.00000 0.47536 D71 2.56955 0.00000 0.00006 -0.00005 0.00001 2.56956 D72 -1.57856 -0.00000 0.00006 -0.00006 -0.00000 -1.57856 D73 2.60277 -0.00000 0.00002 -0.00004 -0.00002 2.60275 D74 -1.58622 -0.00000 0.00003 -0.00004 -0.00001 -1.58623 D75 0.54886 -0.00000 0.00002 -0.00005 -0.00003 0.54883 D76 -1.59374 0.00000 0.00003 -0.00005 -0.00001 -1.59375 D77 0.50046 0.00000 0.00004 -0.00004 -0.00000 0.50045 D78 2.63554 -0.00000 0.00003 -0.00005 -0.00001 2.63552 D79 -1.47656 -0.00000 -0.00007 -0.00000 -0.00007 -1.47663 D80 0.51548 0.00000 -0.00006 -0.00000 -0.00006 0.51542 D81 2.62218 -0.00000 -0.00006 0.00000 -0.00006 2.62212 D82 2.68068 -0.00000 -0.00009 -0.00000 -0.00009 2.68059 D83 -1.61047 -0.00000 -0.00007 -0.00000 -0.00008 -1.61054 D84 0.49623 -0.00000 -0.00007 -0.00000 -0.00008 0.49615 D85 0.54959 -0.00000 -0.00004 -0.00001 -0.00005 0.54953 D86 2.54162 0.00000 -0.00003 -0.00001 -0.00004 2.54158 D87 -1.63487 0.00000 -0.00003 -0.00001 -0.00004 -1.63491 D88 1.46149 -0.00000 -0.00000 0.00003 0.00003 1.46152 D89 -0.64216 -0.00000 -0.00000 0.00003 0.00002 -0.64214 D90 -2.77370 -0.00000 -0.00001 0.00004 0.00002 -2.77368 D91 -0.58768 0.00000 0.00001 0.00003 0.00004 -0.58764 D92 -2.69133 0.00000 0.00000 0.00003 0.00003 -2.69130 D93 1.46031 -0.00000 -0.00001 0.00004 0.00003 1.46034 D94 -2.69123 0.00000 0.00002 0.00003 0.00005 -2.69119 D95 1.48830 0.00000 0.00002 0.00002 0.00004 1.48834 D96 -0.64324 0.00000 0.00001 0.00003 0.00004 -0.64320 D97 -0.03540 -0.00000 -0.00006 -0.00004 -0.00010 -0.03550 D98 3.11326 -0.00000 -0.00004 -0.00001 -0.00006 3.11320 D99 3.12619 -0.00000 -0.00003 -0.00001 -0.00005 3.12615 D100 -0.00833 0.00000 -0.00002 0.00002 -0.00000 -0.00833 D101 0.01309 0.00000 0.00003 -0.00002 0.00002 0.01311 D102 -3.13413 -0.00000 0.00002 -0.00004 -0.00002 -3.13415 D103 -3.13457 0.00000 0.00004 0.00001 0.00005 -3.13451 D104 0.00139 0.00000 0.00003 -0.00002 0.00002 0.00141 Item Value Threshold Converged? Maximum Force 0.000035 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.003155 0.010000 YES RMS Displacement 0.000421 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.6762 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5922 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5892 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4762 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6185 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5936 -DE/DX = 0.0 ! ! R7 R(2,7) 1.6067 -DE/DX = 0.0 ! ! R8 R(2,11) 1.4826 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4512 -DE/DX = 0.0 ! ! R10 R(5,27) 0.9924 -DE/DX = 0.0 ! ! R11 R(6,29) 0.9722 -DE/DX = 0.0 ! ! R12 R(7,28) 0.9726 -DE/DX = 0.0 ! ! R13 R(8,20) 1.4242 -DE/DX = 0.0 ! ! R14 R(8,30) 0.9705 -DE/DX = 0.0 ! ! R15 R(9,18) 1.4242 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4341 -DE/DX = 0.0 ! ! R17 R(12,22) 1.3554 -DE/DX = 0.0 ! ! R18 R(12,31) 1.0093 -DE/DX = 0.0 ! ! R19 R(12,32) 1.0089 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4542 -DE/DX = 0.0 ! ! R21 R(13,23) 1.3866 -DE/DX = 0.0 ! ! R22 R(13,25) 1.3853 -DE/DX = 0.0 ! ! R23 R(14,24) 1.3848 -DE/DX = 0.0 ! ! R24 R(14,25) 1.3082 -DE/DX = 0.0 ! ! R25 R(15,22) 1.3456 -DE/DX = 0.0 ! ! R26 R(15,26) 1.3403 -DE/DX = 0.0 ! ! R27 R(16,23) 1.3425 -DE/DX = 0.0 ! ! R28 R(16,26) 1.338 -DE/DX = 0.0 ! ! R29 R(17,19) 1.5267 -DE/DX = 0.0 ! ! R30 R(17,33) 1.0944 -DE/DX = 0.0 ! ! R31 R(17,34) 1.0917 -DE/DX = 0.0 ! ! R32 R(18,21) 1.5374 -DE/DX = 0.0 ! ! R33 R(18,35) 1.0962 -DE/DX = 0.0 ! ! R34 R(19,20) 1.5448 -DE/DX = 0.0 ! ! R35 R(19,36) 1.0964 -DE/DX = 0.0 ! ! R36 R(20,21) 1.525 -DE/DX = 0.0 ! ! R37 R(20,37) 1.0993 -DE/DX = 0.0 ! ! R38 R(21,38) 1.0922 -DE/DX = 0.0 ! ! R39 R(21,39) 1.092 -DE/DX = 0.0 ! ! R40 R(22,24) 1.4106 -DE/DX = 0.0 ! ! R41 R(23,24) 1.3984 -DE/DX = 0.0 ! ! R42 R(25,40) 1.083 -DE/DX = 0.0 ! ! R43 R(26,41) 1.0879 -DE/DX = 0.0 ! ! A1 A(3,1,4) 100.582 -DE/DX = 0.0 ! ! A2 A(3,1,5) 102.9766 -DE/DX = 0.0 ! ! A3 A(3,1,10) 111.9499 -DE/DX = 0.0 ! ! A4 A(4,1,5) 102.1597 -DE/DX = 0.0 ! ! A5 A(4,1,10) 116.5558 -DE/DX = 0.0 ! ! A6 A(5,1,10) 120.0493 -DE/DX = 0.0 ! ! A7 A(3,2,6) 107.5699 -DE/DX = 0.0 ! ! A8 A(3,2,7) 101.9081 -DE/DX = 0.0 ! ! A9 A(3,2,11) 112.3655 -DE/DX = 0.0 ! ! A10 A(6,2,7) 101.5396 -DE/DX = 0.0 ! ! A11 A(6,2,11) 113.4918 -DE/DX = 0.0 ! ! A12 A(7,2,11) 118.6299 -DE/DX = 0.0 ! ! A13 A(1,3,2) 125.4278 -DE/DX = 0.0 ! ! A14 A(1,4,17) 120.3863 -DE/DX = 0.0 ! ! A15 A(1,5,27) 111.196 -DE/DX = 0.0 ! ! A16 A(2,6,29) 113.6024 -DE/DX = 0.0 ! ! A17 A(2,7,28) 112.4657 -DE/DX = 0.0 ! ! A18 A(20,8,30) 108.1776 -DE/DX = 0.0 ! ! A19 A(18,9,19) 110.8047 -DE/DX = 0.0 ! ! A20 A(22,12,31) 118.0162 -DE/DX = 0.0 ! ! A21 A(22,12,32) 119.1659 -DE/DX = 0.0 ! ! A22 A(31,12,32) 119.105 -DE/DX = 0.0 ! ! A23 A(18,13,23) 129.0007 -DE/DX = 0.0 ! ! A24 A(18,13,25) 125.2236 -DE/DX = 0.0 ! ! A25 A(23,13,25) 105.491 -DE/DX = 0.0 ! ! A26 A(24,14,25) 103.6081 -DE/DX = 0.0 ! ! A27 A(22,15,26) 118.1948 -DE/DX = 0.0 ! ! A28 A(23,16,26) 111.6748 -DE/DX = 0.0 ! ! A29 A(4,17,19) 112.004 -DE/DX = 0.0 ! ! A30 A(4,17,33) 109.0745 -DE/DX = 0.0 ! ! A31 A(4,17,34) 104.3866 -DE/DX = 0.0 ! ! A32 A(19,17,33) 109.9591 -DE/DX = 0.0 ! ! A33 A(19,17,34) 110.807 -DE/DX = 0.0 ! ! A34 A(33,17,34) 110.4837 -DE/DX = 0.0 ! ! A35 A(9,18,13) 110.0564 -DE/DX = 0.0 ! ! A36 A(9,18,21) 106.7056 -DE/DX = 0.0 ! ! A37 A(9,18,35) 108.7911 -DE/DX = 0.0 ! ! A38 A(13,18,21) 114.2941 -DE/DX = 0.0 ! ! A39 A(13,18,35) 105.6352 -DE/DX = 0.0 ! ! A40 A(21,18,35) 111.294 -DE/DX = 0.0 ! ! A41 A(9,19,17) 111.0724 -DE/DX = 0.0 ! ! A42 A(9,19,20) 105.8614 -DE/DX = 0.0 ! ! A43 A(9,19,36) 107.6792 -DE/DX = 0.0 ! ! A44 A(17,19,20) 113.0459 -DE/DX = 0.0 ! ! A45 A(17,19,36) 108.9761 -DE/DX = 0.0 ! ! A46 A(20,19,36) 110.0505 -DE/DX = 0.0 ! ! A47 A(8,20,19) 111.5898 -DE/DX = 0.0 ! ! A48 A(8,20,21) 107.0871 -DE/DX = 0.0 ! ! A49 A(8,20,37) 110.8954 -DE/DX = 0.0 ! ! A50 A(19,20,21) 102.2044 -DE/DX = 0.0 ! ! A51 A(19,20,37) 112.2076 -DE/DX = 0.0 ! ! A52 A(21,20,37) 112.4671 -DE/DX = 0.0 ! ! A53 A(18,21,20) 102.5397 -DE/DX = 0.0 ! ! A54 A(18,21,38) 112.3974 -DE/DX = 0.0 ! ! A55 A(18,21,39) 110.0895 -DE/DX = 0.0 ! ! A56 A(20,21,38) 111.6151 -DE/DX = 0.0 ! ! A57 A(20,21,39) 110.5665 -DE/DX = 0.0 ! ! A58 A(38,21,39) 109.4814 -DE/DX = 0.0 ! ! A59 A(12,22,15) 118.8433 -DE/DX = 0.0 ! ! A60 A(12,22,24) 122.1935 -DE/DX = 0.0 ! ! A61 A(15,22,24) 118.9535 -DE/DX = 0.0 ! ! A62 A(13,23,16) 129.0194 -DE/DX = 0.0 ! ! A63 A(13,23,24) 104.9197 -DE/DX = 0.0 ! ! A64 A(16,23,24) 126.0599 -DE/DX = 0.0 ! ! A65 A(14,24,22) 132.1785 -DE/DX = 0.0 ! ! A66 A(14,24,23) 111.5466 -DE/DX = 0.0 ! ! A67 A(22,24,23) 116.2739 -DE/DX = 0.0 ! ! A68 A(13,25,14) 114.42 -DE/DX = 0.0 ! ! A69 A(13,25,40) 120.4149 -DE/DX = 0.0 ! ! A70 A(14,25,40) 125.1637 -DE/DX = 0.0 ! ! A71 A(15,26,16) 128.8408 -DE/DX = 0.0 ! ! A72 A(15,26,41) 115.355 -DE/DX = 0.0 ! ! A73 A(16,26,41) 115.8041 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -148.2437 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -42.9986 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 87.3096 -DE/DX = 0.0 ! ! D4 D(3,1,4,17) -114.7762 -DE/DX = 0.0 ! ! D5 D(5,1,4,17) 139.3252 -DE/DX = 0.0 ! ! D6 D(10,1,4,17) 6.4545 -DE/DX = 0.0 ! ! D7 D(3,1,5,27) 40.2291 -DE/DX = 0.0 ! ! D8 D(4,1,5,27) 144.2593 -DE/DX = 0.0 ! ! D9 D(10,1,5,27) -84.9731 -DE/DX = 0.0 ! ! D10 D(6,2,3,1) -103.1143 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 150.5526 -DE/DX = 0.0 ! ! D12 D(11,2,3,1) 22.5068 -DE/DX = 0.0 ! ! D13 D(3,2,6,29) -55.215 -DE/DX = 0.0 ! ! D14 D(7,2,6,29) 51.377 -DE/DX = 0.0 ! ! D15 D(11,2,6,29) 179.8373 -DE/DX = 0.0 ! ! D16 D(3,2,7,28) -59.9387 -DE/DX = 0.0 ! ! D17 D(6,2,7,28) -170.9117 -DE/DX = 0.0 ! ! D18 D(11,2,7,28) 63.9907 -DE/DX = 0.0 ! ! D19 D(1,4,17,19) 74.3024 -DE/DX = 0.0 ! ! D20 D(1,4,17,33) -47.6551 -DE/DX = 0.0 ! ! D21 D(1,4,17,34) -165.7513 -DE/DX = 0.0 ! ! D22 D(30,8,20,19) -64.1304 -DE/DX = 0.0 ! ! D23 D(30,8,20,21) -175.1993 -DE/DX = 0.0 ! ! D24 D(30,8,20,37) 61.7555 -DE/DX = 0.0 ! ! D25 D(19,9,18,13) -133.4428 -DE/DX = 0.0 ! ! D26 D(19,9,18,21) -8.9119 -DE/DX = 0.0 ! ! D27 D(19,9,18,35) 111.2617 -DE/DX = 0.0 ! ! D28 D(18,9,19,17) 109.9639 -DE/DX = 0.0 ! ! D29 D(18,9,19,20) -13.1022 -DE/DX = 0.0 ! ! D30 D(18,9,19,36) -130.7897 -DE/DX = 0.0 ! ! D31 D(31,12,22,15) -11.1876 -DE/DX = 0.0 ! ! D32 D(31,12,22,24) 169.9572 -DE/DX = 0.0 ! ! D33 D(32,12,22,15) -169.3019 -DE/DX = 0.0 ! ! D34 D(32,12,22,24) 11.8429 -DE/DX = 0.0 ! ! D35 D(23,13,18,9) 69.9452 -DE/DX = 0.0 ! ! D36 D(23,13,18,21) -50.0906 -DE/DX = 0.0 ! ! D37 D(23,13,18,35) -172.7796 -DE/DX = 0.0 ! ! D38 D(25,13,18,9) -103.0153 -DE/DX = 0.0 ! ! D39 D(25,13,18,21) 136.9489 -DE/DX = 0.0 ! ! D40 D(25,13,18,35) 14.26 -DE/DX = 0.0 ! ! D41 D(18,13,23,16) 5.2002 -DE/DX = 0.0 ! ! D42 D(18,13,23,24) -175.1616 -DE/DX = 0.0 ! ! D43 D(25,13,23,16) 179.237 -DE/DX = 0.0 ! ! D44 D(25,13,23,24) -1.1248 -DE/DX = 0.0 ! ! D45 D(18,13,25,14) 175.5701 -DE/DX = 0.0 ! ! D46 D(18,13,25,40) -4.825 -DE/DX = 0.0 ! ! D47 D(23,13,25,14) 1.2421 -DE/DX = 0.0 ! ! D48 D(23,13,25,40) -179.1531 -DE/DX = 0.0 ! ! D49 D(25,14,24,22) -179.633 -DE/DX = 0.0 ! ! D50 D(25,14,24,23) -0.0236 -DE/DX = 0.0 ! ! D51 D(24,14,25,13) -0.7573 -DE/DX = 0.0 ! ! D52 D(24,14,25,40) 179.6596 -DE/DX = 0.0 ! ! D53 D(26,15,22,12) -178.371 -DE/DX = 0.0 ! ! D54 D(26,15,22,24) 0.5218 -DE/DX = 0.0 ! ! D55 D(22,15,26,16) -0.1728 -DE/DX = 0.0 ! ! D56 D(22,15,26,41) 179.9583 -DE/DX = 0.0 ! ! D57 D(26,16,23,13) 179.8135 -DE/DX = 0.0 ! ! D58 D(26,16,23,24) 0.246 -DE/DX = 0.0 ! ! D59 D(23,16,26,15) -0.2109 -DE/DX = 0.0 ! ! D60 D(23,16,26,41) 179.6575 -DE/DX = 0.0 ! ! D61 D(4,17,19,9) 62.2957 -DE/DX = 0.0 ! ! D62 D(4,17,19,20) -178.8737 -DE/DX = 0.0 ! ! D63 D(4,17,19,36) -56.171 -DE/DX = 0.0 ! ! D64 D(33,17,19,9) -176.2544 -DE/DX = 0.0 ! ! D65 D(33,17,19,20) -57.4239 -DE/DX = 0.0 ! ! D66 D(33,17,19,36) 65.2788 -DE/DX = 0.0 ! ! D67 D(34,17,19,9) -53.8236 -DE/DX = 0.0 ! ! D68 D(34,17,19,20) 65.0069 -DE/DX = 0.0 ! ! D69 D(34,17,19,36) -172.2904 -DE/DX = 0.0 ! ! D70 D(9,18,21,20) 27.236 -DE/DX = 0.0 ! ! D71 D(9,18,21,38) 147.2245 -DE/DX = 0.0 ! ! D72 D(9,18,21,39) -90.4446 -DE/DX = 0.0 ! ! D73 D(13,18,21,20) 149.1279 -DE/DX = 0.0 ! ! D74 D(13,18,21,38) -90.8837 -DE/DX = 0.0 ! ! D75 D(13,18,21,39) 31.4473 -DE/DX = 0.0 ! ! D76 D(35,18,21,20) -91.3144 -DE/DX = 0.0 ! ! D77 D(35,18,21,38) 28.6741 -DE/DX = 0.0 ! ! D78 D(35,18,21,39) 151.005 -DE/DX = 0.0 ! ! D79 D(9,19,20,8) -84.6005 -DE/DX = 0.0 ! ! D80 D(9,19,20,21) 29.5347 -DE/DX = 0.0 ! ! D81 D(9,19,20,37) 150.2396 -DE/DX = 0.0 ! ! D82 D(17,19,20,8) 153.5918 -DE/DX = 0.0 ! ! D83 D(17,19,20,21) -92.2729 -DE/DX = 0.0 ! ! D84 D(17,19,20,37) 28.4319 -DE/DX = 0.0 ! ! D85 D(36,19,20,8) 31.489 -DE/DX = 0.0 ! ! D86 D(36,19,20,21) 145.6242 -DE/DX = 0.0 ! ! D87 D(36,19,20,37) -93.6709 -DE/DX = 0.0 ! ! D88 D(8,20,21,18) 83.7373 -DE/DX = 0.0 ! ! D89 D(8,20,21,38) -36.7931 -DE/DX = 0.0 ! ! D90 D(8,20,21,39) -158.9213 -DE/DX = 0.0 ! ! D91 D(19,20,21,18) -33.6716 -DE/DX = 0.0 ! ! D92 D(19,20,21,38) -154.202 -DE/DX = 0.0 ! ! D93 D(19,20,21,39) 83.6697 -DE/DX = 0.0 ! ! D94 D(37,20,21,18) -154.1963 -DE/DX = 0.0 ! ! D95 D(37,20,21,38) 85.2733 -DE/DX = 0.0 ! ! D96 D(37,20,21,39) -36.8549 -DE/DX = 0.0 ! ! D97 D(12,22,24,14) -2.0283 -DE/DX = 0.0 ! ! D98 D(12,22,24,23) 178.3768 -DE/DX = 0.0 ! ! D99 D(15,22,24,14) 179.1177 -DE/DX = 0.0 ! ! D100 D(15,22,24,23) -0.4772 -DE/DX = 0.0 ! ! D101 D(13,23,24,14) 0.7503 -DE/DX = 0.0 ! ! D102 D(13,23,24,22) -179.5725 -DE/DX = 0.0 ! ! D103 D(16,23,24,14) -179.5974 -DE/DX = 0.0 ! ! D104 D(16,23,24,22) 0.0798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928236 0.000000 3 O 1.676228 1.618498 0.000000 4 O 1.592227 4.018577 2.514992 0.000000 5 O 1.589243 3.158920 2.555744 2.475256 0.000000 6 O 3.814133 1.593560 2.591546 5.039687 4.363644 7 O 4.075925 1.606681 2.504818 4.720779 4.301614 8 O 5.414987 7.108700 5.684759 4.883168 6.939748 9 O 3.917033 5.291069 3.797013 2.935018 5.222156 10 O 1.476246 3.670111 2.615144 2.610782 2.656051 11 O 3.199203 1.482556 2.577518 4.439606 2.706059 12 N 8.903456 9.902109 8.807874 7.448986 9.224452 13 N 5.944487 7.213301 5.814879 4.623538 6.978390 14 N 7.592760 8.373547 7.211902 6.275128 8.375470 15 N 7.434095 9.005582 7.735157 5.886982 7.706583 16 N 5.681614 7.602447 6.124695 4.098494 6.330124 17 C 2.641692 5.193616 3.598506 1.451155 3.743213 18 C 5.276849 6.685150 5.215901 4.147078 6.543620 19 C 3.292212 5.279637 3.695384 2.469134 4.714144 20 C 4.684723 6.757464 5.199209 3.848616 6.087231 21 C 5.592423 7.508820 5.940567 4.437996 6.874489 22 C 7.742274 8.982693 7.770125 6.239704 8.151072 23 C 6.065029 7.562935 6.154382 4.567093 6.846482 24 C 7.107840 8.262196 7.000504 5.651311 7.757324 25 C 6.922893 7.740821 6.513398 5.694952 7.906602 26 C 6.460229 8.343219 6.957532 4.878823 6.829124 27 H 2.156622 2.621179 2.572848 3.291014 0.992396 28 H 4.112168 2.172944 2.690090 4.490887 4.176771 29 H 4.135680 2.173770 2.777384 5.168704 4.942402 30 H 5.129468 6.795652 5.453131 4.873986 6.675619 31 H 9.361717 10.394260 9.342714 7.911801 9.531646 32 H 9.230665 9.974877 8.957305 7.840559 9.612857 33 H 2.806507 5.614417 4.097400 2.083643 3.825925 34 H 3.494319 5.956651 4.381294 2.021144 4.327786 35 H 5.922970 6.991105 5.636186 4.979113 7.273028 36 H 2.938153 4.663516 3.183112 2.687349 4.501048 37 H 4.864785 7.255114 5.690004 4.063611 6.158608 38 H 6.606266 8.440158 6.901933 5.513372 7.931783 39 H 5.707716 7.846763 6.246113 4.372259 6.812708 40 H 7.284060 7.836421 6.699128 6.216942 8.376086 41 H 6.518924 8.631331 7.245811 4.977170 6.737864 6 7 8 9 10 6 O 0.000000 7 O 2.478957 0.000000 8 O 7.093505 7.617085 0.000000 9 O 5.832911 5.409494 3.060873 0.000000 10 O 3.998553 5.013283 4.959962 4.370841 0.000000 11 O 2.573113 2.657454 8.133313 6.343747 3.953992 12 N 11.067490 9.307013 8.926237 6.567568 9.995523 13 N 7.920949 6.977527 4.400210 2.358769 6.586365 14 N 9.210855 7.748820 6.584784 4.367356 8.475845 15 N 10.221526 8.778756 7.747220 5.559877 8.436003 16 N 8.616265 7.645588 5.387298 3.464127 6.439101 17 C 5.958137 5.883384 3.764341 2.441684 2.990542 18 C 7.177470 6.679310 2.974117 1.424212 5.642571 19 C 5.730164 5.808514 2.456451 1.434135 3.369072 20 C 7.051841 7.290521 1.424225 2.377888 4.462551 21 C 7.956715 7.770012 2.372814 2.377104 5.684002 22 C 10.120922 8.551335 7.692296 5.380776 8.766561 23 C 8.490947 7.367315 5.310210 3.144573 6.860180 24 C 9.249802 7.820252 6.534935 4.245327 8.034736 25 C 8.414123 7.225470 5.393667 3.356962 7.650668 26 C 9.502458 8.330110 6.702888 4.713850 7.342377 27 H 3.832198 3.842084 7.560240 5.821104 3.082728 28 H 3.360637 0.972609 7.768084 5.272152 5.264679 29 H 0.972220 2.613523 6.613232 5.444621 4.267886 30 H 6.639594 7.463715 0.970469 3.510405 4.444124 31 H 11.642585 9.819955 9.726989 7.335515 10.502716 32 H 11.078234 9.239426 9.116823 6.715284 10.332701 33 H 6.266442 6.532835 3.913254 3.381232 2.706541 34 H 6.859126 6.477621 4.227204 2.669357 4.023991 35 H 7.289448 6.871939 2.969585 2.058127 6.189900 36 H 4.879211 5.335621 2.542733 2.052802 2.731870 37 H 7.581300 7.956701 2.086534 3.303004 4.480151 38 H 8.772451 8.661938 2.484563 3.283335 6.584557 39 H 8.470195 8.132790 3.303250 2.885369 5.920914 40 H 8.330061 7.244520 5.347071 3.610286 7.915041 41 H 9.831866 8.776870 7.094737 5.315911 7.348802 11 12 13 14 15 11 O 0.000000 12 N 10.536138 0.000000 13 N 8.219544 4.629177 0.000000 14 N 9.357327 3.065157 2.264680 0.000000 15 N 9.484221 2.325391 4.045316 3.715696 0.000000 16 N 8.222570 4.173291 2.463591 3.592754 2.415766 17 C 5.743196 7.378296 4.060173 6.032435 5.684499 18 C 7.756000 6.056749 1.454244 3.646418 5.211590 19 C 6.162622 7.564708 3.478240 5.630358 6.194979 20 C 7.642444 7.937008 3.666697 5.930705 6.537826 21 C 8.447602 6.727360 2.513545 4.703994 5.506654 22 C 9.626522 1.355416 3.528235 2.555489 1.345586 23 C 8.372876 3.651832 1.386635 2.301227 2.682147 24 C 9.079774 2.421619 2.208372 1.384774 2.374472 25 C 8.833520 4.277169 1.385307 1.308161 4.431102 26 C 8.808332 3.541203 3.567639 4.026775 1.340318 27 H 1.818185 9.840223 7.634748 8.935946 8.463552 28 H 2.950353 8.533570 6.603345 7.200950 8.051833 29 H 3.418988 10.847168 7.497886 8.778416 10.116818 30 H 7.772241 9.689681 5.185190 7.380419 8.431749 31 H 10.911379 1.009336 5.510001 4.059757 2.503270 32 H 10.699354 1.008936 4.726518 2.783495 3.230693 33 H 6.001865 8.295592 5.015282 7.048612 6.454626 34 H 6.459722 6.504572 3.606079 5.453887 4.681466 35 H 8.193323 6.598436 2.043481 3.849252 6.059308 36 H 5.612000 8.481283 4.343051 6.419420 7.191876 37 H 7.976693 8.432512 4.474017 6.714796 6.802011 38 H 9.437240 7.167928 3.054455 5.035181 6.119218 39 H 8.647228 6.188510 2.606377 4.637098 4.719758 40 H 9.048061 5.189693 2.147350 2.125111 5.510211 41 H 8.939941 4.380629 4.489543 5.113933 2.056442 16 17 18 19 20 16 N 0.000000 17 C 3.515472 0.000000 18 C 3.149824 3.360293 0.000000 19 C 3.887182 1.526654 2.352884 0.000000 20 C 4.132346 2.561980 2.388933 1.544848 0.000000 21 C 3.222253 3.230590 1.537356 2.389166 1.524964 22 C 2.818850 6.069201 4.895150 6.286793 6.641581 23 C 1.342547 4.087968 2.564308 4.018497 4.288233 24 C 2.443020 5.378432 3.637624 5.298554 5.619988 25 C 3.524862 5.324094 2.521466 4.657868 4.889207 26 C 1.337957 4.508269 4.451568 5.120335 5.413780 27 H 7.164218 4.599113 7.194499 5.404319 6.825590 28 H 7.120257 5.718221 6.492295 5.783443 7.290483 29 H 8.454264 5.934355 6.710688 5.464863 6.710713 30 H 6.042396 3.859150 3.742799 2.650797 1.957703 31 H 4.713445 7.911380 6.906557 8.252893 8.663841 32 H 4.769932 7.814939 6.176182 7.844400 8.244021 33 H 4.290854 1.094401 4.204834 2.160792 2.789133 34 H 2.530367 1.091741 3.239106 2.169487 2.860575 35 H 4.160830 4.262952 1.096218 3.018666 2.909654 36 H 4.939975 2.149761 3.138053 1.096444 2.179496 37 H 4.406306 2.652912 3.349926 2.208776 1.099276 38 H 3.999529 4.279358 2.199086 3.339419 2.178427 39 H 2.437578 3.141049 2.170105 2.825038 2.165204 40 H 4.513204 5.852294 2.785382 4.946377 5.125490 41 H 2.059371 4.597942 5.178659 5.462603 5.727451 21 22 23 24 25 21 C 0.000000 22 C 5.476622 0.000000 23 C 3.153594 2.385761 0.000000 24 C 4.413344 1.410599 1.398441 0.000000 25 C 3.726810 3.512173 2.206340 2.116909 0.000000 26 C 4.518850 2.304618 2.217977 2.662268 4.354740 27 H 7.640820 8.829337 7.576708 8.412738 8.463443 28 H 7.622384 7.832077 6.849578 7.205155 6.816944 29 H 7.559896 9.911889 8.203507 8.940124 7.910630 30 H 3.222472 8.436359 6.053465 7.305465 6.188399 31 H 7.502221 2.034978 4.418620 3.312944 5.252478 32 H 7.012784 2.046463 3.999468 2.625937 4.083189 33 H 3.750493 6.967579 5.016215 6.344712 6.322608 34 H 3.033956 5.174524 3.323552 4.619132 4.912776 35 H 2.188422 5.560629 3.377783 4.202342 2.564218 36 H 3.293675 7.238962 5.001638 6.213817 5.382525 37 H 2.194350 7.100657 4.850028 6.230881 5.772829 38 H 1.092213 5.996013 3.799228 4.903460 4.031612 39 H 1.092042 4.892264 2.728167 4.044677 3.914612 40 H 4.073595 4.546390 3.234486 3.174236 1.083022 41 H 5.015929 3.266194 3.206854 3.749870 5.390836 26 27 28 29 30 26 C 0.000000 27 H 7.662186 0.000000 28 H 7.691134 3.818819 0.000000 29 H 9.420154 4.545512 3.508398 0.000000 30 H 7.338329 7.240262 7.713663 6.197590 0.000000 31 H 3.834996 10.147173 8.996727 11.488989 10.465097 32 H 4.344276 10.164425 8.481540 10.796780 9.892524 33 H 5.200280 4.710739 6.451412 6.322819 3.824325 34 H 3.457485 5.233409 6.167259 6.827529 4.523861 35 H 5.424788 7.837020 6.777596 6.694769 3.756375 36 H 6.146733 5.052656 5.486434 4.589705 2.369247 37 H 5.572649 6.965468 7.949970 7.344072 2.344990 38 H 5.224993 8.684580 8.551696 8.302721 3.430406 39 H 3.644493 7.656873 7.879199 8.170490 4.062196 40 H 5.418360 8.859559 6.943210 7.721857 6.122689 41 H 1.087947 7.620985 8.144399 9.838053 7.654356 31 32 33 34 35 31 H 0.000000 32 H 1.739940 0.000000 33 H 8.782982 8.789779 0.000000 34 H 6.995458 7.024613 1.796060 0.000000 35 H 7.514735 6.568970 5.058043 4.282375 0.000000 36 H 9.177567 8.700961 2.516766 3.061239 3.532658 37 H 9.082361 8.845595 2.471440 2.899835 3.959476 38 H 7.982024 7.400074 4.695861 4.091082 2.404831 39 H 6.875552 6.612510 3.627233 2.604998 3.044043 40 H 6.181894 4.853402 6.830219 5.606134 2.378579 41 H 4.483250 5.261587 5.100995 3.520988 6.211280 36 37 38 39 40 36 H 0.000000 37 H 2.772894 0.000000 38 H 4.105321 2.720890 0.000000 39 H 3.867703 2.416183 1.783549 0.000000 40 H 5.510000 6.107415 4.221089 4.507323 0.000000 41 H 6.470972 5.685190 5.745757 4.041291 6.438586 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692284 0.153471 1.205365 2 15 0 4.183529 -1.358888 -0.810454 3 8 0 2.896606 -0.508000 -0.321215 4 8 0 1.109968 0.059077 1.355547 5 8 0 3.189836 -1.009338 2.167660 6 8 0 5.075400 -0.401801 -1.720390 7 8 0 3.536554 -2.336073 -1.909525 8 8 0 -0.276803 4.175996 -0.874515 9 8 0 -0.489280 1.122525 -0.863871 10 8 0 3.285598 1.501443 1.306605 11 8 0 4.927527 -1.958450 0.323109 12 7 0 -5.554165 -2.972074 -0.018804 13 7 0 -2.764500 0.554701 -1.118307 14 7 0 -4.108395 -1.071962 -1.940915 15 7 0 -4.458037 -1.824536 1.680933 16 7 0 -2.987871 0.050568 1.282784 17 6 0 0.307382 1.265150 1.439780 18 6 0 -1.786031 1.629594 -1.163366 19 6 0 0.178750 1.962211 0.087659 20 6 0 -0.648652 3.265054 0.155208 21 6 0 -2.054477 2.771344 -0.169480 22 6 0 -4.698823 -1.994360 0.368003 23 6 0 -3.239851 -0.147216 -0.020988 24 6 0 -4.071767 -1.134698 -0.558048 25 6 0 -3.317033 -0.069693 -2.224614 26 6 0 -3.636003 -0.832646 2.050888 27 1 0 3.996658 -1.456931 1.802216 28 1 0 2.843044 -2.907152 -1.536858 29 1 0 4.589693 -0.009698 -2.465746 30 1 0 0.644527 4.441897 -0.725318 31 1 0 -5.846771 -3.646831 0.672459 32 1 0 -5.615745 -3.212999 -0.996615 33 1 0 0.758774 1.944920 2.169075 34 1 0 -0.666338 0.918975 1.791818 35 1 0 -1.793087 1.992365 -2.197794 36 1 0 1.181833 2.173671 -0.301311 37 1 0 -0.589319 3.744195 1.142787 38 1 0 -2.669273 3.563706 -0.602050 39 1 0 -2.540809 2.381505 0.727215 40 1 0 -3.089374 0.281948 -3.223342 41 1 0 -3.474455 -0.736672 3.122484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639189 0.0964741 0.0869188 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.28368 -77.25931 -19.22058 -19.21833 -19.21203 Alpha occ. eigenvalues -- -19.19269 -19.18511 -19.16593 -19.16422 -19.14751 Alpha occ. eigenvalues -- -19.12226 -14.40418 -14.36361 -14.33550 -14.33469 Alpha occ. eigenvalues -- -14.32593 -10.29777 -10.27919 -10.26437 -10.26195 Alpha occ. eigenvalues -- -10.26021 -10.25424 -10.25322 -10.25294 -10.21685 Alpha occ. eigenvalues -- -10.20300 -6.72806 -6.70401 -4.89246 -4.89185 Alpha occ. eigenvalues -- -4.88987 -4.86899 -4.86730 -4.86548 -1.13519 Alpha occ. eigenvalues -- -1.10029 -1.07165 -1.06732 -1.05072 -1.03923 Alpha occ. eigenvalues -- -1.03826 -1.02782 -0.99860 -0.98184 -0.97175 Alpha occ. eigenvalues -- -0.93972 -0.90110 -0.86461 -0.80021 -0.78425 Alpha occ. eigenvalues -- -0.76747 -0.71683 -0.68352 -0.66977 -0.65674 Alpha occ. eigenvalues -- -0.64097 -0.61839 -0.60994 -0.59931 -0.59396 Alpha occ. eigenvalues -- -0.58425 -0.57124 -0.54889 -0.54508 -0.52672 Alpha occ. eigenvalues -- -0.51816 -0.50990 -0.50218 -0.49535 -0.48752 Alpha occ. eigenvalues -- -0.48048 -0.47716 -0.46475 -0.45611 -0.45111 Alpha occ. eigenvalues -- -0.44386 -0.44208 -0.43846 -0.42771 -0.42275 Alpha occ. eigenvalues -- -0.41827 -0.40638 -0.40249 -0.39819 -0.39485 Alpha occ. eigenvalues -- -0.38751 -0.38246 -0.37442 -0.36530 -0.36080 Alpha occ. eigenvalues -- -0.35968 -0.35372 -0.34334 -0.33745 -0.33380 Alpha occ. eigenvalues -- -0.32760 -0.31980 -0.30462 -0.30173 -0.29626 Alpha occ. eigenvalues -- -0.28780 -0.28750 -0.27264 -0.26752 -0.25419 Alpha occ. eigenvalues -- -0.22472 Alpha virt. eigenvalues -- -0.02490 -0.00110 0.00475 0.03260 0.04964 Alpha virt. eigenvalues -- 0.05652 0.05897 0.07507 0.08056 0.08123 Alpha virt. eigenvalues -- 0.09008 0.10069 0.10879 0.11142 0.11945 Alpha virt. eigenvalues -- 0.12500 0.13044 0.13164 0.13866 0.14661 Alpha virt. eigenvalues -- 0.14855 0.15822 0.16180 0.16534 0.16804 Alpha virt. eigenvalues -- 0.18064 0.18415 0.19220 0.20406 0.21015 Alpha virt. eigenvalues -- 0.21676 0.22075 0.22884 0.24646 0.24968 Alpha virt. eigenvalues -- 0.25418 0.26608 0.27359 0.27528 0.28547 Alpha virt. eigenvalues -- 0.29240 0.31784 0.32028 0.32466 0.33657 Alpha virt. eigenvalues -- 0.34564 0.35161 0.36530 0.38995 0.39379 Alpha virt. eigenvalues -- 0.40291 0.42247 0.43747 0.45506 0.46039 Alpha virt. eigenvalues -- 0.48714 0.50141 0.50453 0.51600 0.53761 Alpha virt. eigenvalues -- 0.53849 0.54369 0.56093 0.56301 0.57708 Alpha virt. eigenvalues -- 0.58021 0.58359 0.59164 0.59369 0.59736 Alpha virt. eigenvalues -- 0.60952 0.62047 0.62207 0.63221 0.63452 Alpha virt. eigenvalues -- 0.63696 0.64988 0.66447 0.67160 0.67357 Alpha virt. eigenvalues -- 0.68635 0.69854 0.70188 0.72400 0.73076 Alpha virt. eigenvalues -- 0.73851 0.74459 0.74866 0.75217 0.76303 Alpha virt. eigenvalues -- 0.76829 0.79117 0.79899 0.80902 0.81218 Alpha virt. eigenvalues -- 0.81551 0.82443 0.82960 0.83877 0.84549 Alpha virt. eigenvalues -- 0.84668 0.85685 0.86164 0.86554 0.86780 Alpha virt. eigenvalues -- 0.87008 0.87896 0.88130 0.89668 0.90032 Alpha virt. eigenvalues -- 0.90828 0.91282 0.92159 0.92557 0.92923 Alpha virt. eigenvalues -- 0.93303 0.93907 0.94675 0.95233 0.96936 Alpha virt. eigenvalues -- 0.97527 0.98310 0.98857 0.99173 0.99921 Alpha virt. eigenvalues -- 1.01706 1.02746 1.03030 1.03466 1.04064 Alpha virt. eigenvalues -- 1.05126 1.05506 1.06414 1.07464 1.08631 Alpha virt. eigenvalues -- 1.09979 1.10642 1.11009 1.11350 1.12291 Alpha virt. eigenvalues -- 1.14948 1.15283 1.16580 1.16703 1.18350 Alpha virt. eigenvalues -- 1.19561 1.21401 1.22382 1.23338 1.23690 Alpha virt. eigenvalues -- 1.24172 1.26270 1.28301 1.28719 1.30416 Alpha virt. eigenvalues -- 1.30519 1.32003 1.32320 1.33163 1.34826 Alpha virt. eigenvalues -- 1.35176 1.37572 1.39293 1.39533 1.40852 Alpha virt. eigenvalues -- 1.42944 1.44814 1.45524 1.46129 1.48079 Alpha virt. eigenvalues -- 1.48766 1.49914 1.50941 1.52003 1.53709 Alpha virt. eigenvalues -- 1.54237 1.55393 1.57879 1.57961 1.59338 Alpha virt. eigenvalues -- 1.60350 1.61519 1.64320 1.66425 1.66869 Alpha virt. eigenvalues -- 1.67475 1.68542 1.70122 1.71016 1.71382 Alpha virt. eigenvalues -- 1.71833 1.72957 1.73432 1.74147 1.75029 Alpha virt. eigenvalues -- 1.75555 1.76195 1.76823 1.77220 1.78804 Alpha virt. eigenvalues -- 1.79470 1.79966 1.80413 1.81846 1.82754 Alpha virt. eigenvalues -- 1.83483 1.83864 1.85740 1.86470 1.88364 Alpha virt. eigenvalues -- 1.89902 1.90587 1.91889 1.92718 1.93709 Alpha virt. eigenvalues -- 1.95275 1.95400 1.97180 1.97963 1.99114 Alpha virt. eigenvalues -- 1.99861 2.00611 2.01017 2.02003 2.03511 Alpha virt. eigenvalues -- 2.07351 2.08663 2.09154 2.10340 2.11882 Alpha virt. eigenvalues -- 2.12914 2.14092 2.14229 2.15566 2.16821 Alpha virt. eigenvalues -- 2.17536 2.18174 2.20109 2.20406 2.23042 Alpha virt. eigenvalues -- 2.23698 2.25324 2.25749 2.26401 2.29124 Alpha virt. eigenvalues -- 2.29486 2.30200 2.30851 2.32554 2.37328 Alpha virt. eigenvalues -- 2.37993 2.38392 2.40381 2.40962 2.41121 Alpha virt. eigenvalues -- 2.42638 2.43188 2.44961 2.47277 2.47898 Alpha virt. eigenvalues -- 2.48453 2.49627 2.50065 2.53492 2.54246 Alpha virt. eigenvalues -- 2.57319 2.58598 2.59458 2.61363 2.62942 Alpha virt. eigenvalues -- 2.63230 2.64897 2.64989 2.66331 2.66966 Alpha virt. eigenvalues -- 2.68111 2.70527 2.73070 2.73540 2.74639 Alpha virt. eigenvalues -- 2.75800 2.78341 2.81716 2.82629 2.83024 Alpha virt. eigenvalues -- 2.84188 2.89913 2.90527 2.92462 2.95099 Alpha virt. eigenvalues -- 2.98578 3.03232 3.04274 3.19926 3.26826 Alpha virt. eigenvalues -- 3.43883 3.45571 3.49649 3.62214 3.72327 Alpha virt. eigenvalues -- 3.74805 3.78896 3.85000 3.85565 3.94913 Alpha virt. eigenvalues -- 3.96859 4.00182 4.03549 4.07895 4.10559 Alpha virt. eigenvalues -- 4.14208 4.19454 4.23587 4.31008 4.32897 Alpha virt. eigenvalues -- 4.34107 4.40499 4.47818 4.51376 4.59746 Alpha virt. eigenvalues -- 4.65275 4.71477 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.225028 2 P 1.197213 3 O -0.615419 4 O -0.505623 5 O -0.654908 6 O -0.603042 7 O -0.619827 8 O -0.631221 9 O -0.494812 10 O -0.555679 11 O -0.579332 12 N -0.777192 13 N -0.506543 14 N -0.528385 15 N -0.507808 16 N -0.520385 17 C -0.064998 18 C 0.283535 19 C 0.096852 20 C 0.087121 21 C -0.346319 22 C 0.495279 23 C 0.544823 24 C 0.186123 25 C 0.224485 26 C 0.166365 27 H 0.477322 28 H 0.452252 29 H 0.450410 30 H 0.400103 31 H 0.346738 32 H 0.356689 33 H 0.166077 34 H 0.206432 35 H 0.153161 36 H 0.162587 37 H 0.139723 38 H 0.175947 39 H 0.200602 40 H 0.168566 41 H 0.148058 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.225028 2 P 1.197213 3 O -0.615419 4 O -0.505623 5 O -0.177586 6 O -0.152633 7 O -0.167575 8 O -0.231118 9 O -0.494812 10 O -0.555679 11 O -0.579332 12 N -0.073765 13 N -0.506543 14 N -0.528385 15 N -0.507808 16 N -0.520385 17 C 0.307511 18 C 0.436696 19 C 0.259440 20 C 0.226844 21 C 0.030230 22 C 0.495279 23 C 0.544823 24 C 0.186123 25 C 0.393052 26 C 0.314423 27 H 0.000000 28 H 0.000000 29 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 12422.9425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1390 Y= 0.1334 Z= -3.7228 Tot= 4.8714 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H15N5O9P2\MILO\21-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\dADP_3506\\0,1\P,-0.2307970172,- 2.4402633758,-1.6482407258\P,0.5399676837,-1.3168628262,-4.2402401729\ O,0.4841609553,-1.2791699215,-2.623143938\O,-0.7213508772,-1.538429019 5,-0.4311791186\O,-1.5933522614,-2.7515964951,-2.4046858367\O,2.009809 9838,-1.7667357399,-4.6604913451\O,0.5651242176,0.2470458619,-4.607639 2\O,3.3238524296,-1.3933009697,2.3002303072\O,1.2662815488,0.265400285 1,0.756190563\O,0.7014560757,-3.5376526868,-1.3227536553\O,-0.52698731 99,-2.1661371644,-4.8218861036\N,-3.0611556922,4.8355952765,2.63223629 76\N,0.6184608991,2.0726144542,2.1266266272\N,-0.1247125873,4.20901419 66,2.0158900171\N,-3.3198125869,2.5429333069,2.9224814005\N,-1.5014476 046,0.9656749489,2.7181963456\C,-0.1518420941,-1.7176388341,0.89146754 25\C,1.5552189549,0.9731486882,1.9578512832\C,1.2621339443,-1.15001564 91,0.9871112425\C,1.9023511507,-1.3527202097,2.3783656315\C,1.52978181 52,-0.059856393,3.0961473125\C,-2.5267123454,3.5899947301,2.6304942269 \C,-0.7356341878,2.0278243889,2.4218837039\C,-1.1626680883,3.357845278 4,2.3561237407\C,0.8998163513,3.4067547936,1.8817085028\C,-2.770540160 2,1.3206333479,2.9495754513\H,-1.4592925571,-2.7819228519,-3.387518028 9\H,-0.2208424909,0.7181171878,-4.2815764463\H,2.7106756082,-1.2093308 065,-4.2819432884\H,3.5762997017,-2.1719690967,1.7789269989\H,-4.06566 13209,4.9204322605,2.6825467274\H,-2.5219396517,5.6025202469,2.2593774 146\H,-0.1434674312,-2.784402721,1.1357179622\H,-0.8315803395,-1.17917 12732,1.5547223199\H,2.5433422499,1.4385717288,1.8646451061\H,1.886073 5976,-1.6152243637,0.2147971936\H,1.512161192,-2.2443709268,2.88936392 71\H,2.2405435964,0.1785484152,3.8904457893\H,0.5242639154,-0.13037740 87,3.5162858217\H,1.9020894412,3.7149721633,1.6108074227\H,-3.45294256 78,0.5084611444,3.1910945347\\Version=IA64L-G03RevC.02\State=1-A\HF=-2 023.7459682\RMSD=5.635e-09\RMSF=9.113e-06\Dipole=0.8486474,1.6250404,0 .5587432\PG=C01 [X(C10H15N5O9P2)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 2 hours 56 minutes 41.7 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 17:08:27 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12801.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23907. 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 21-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 ------------------------------------------------- --------- dADP_3506 --------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-0.2307970172,-2.4402633758,-1.6482407258 P,0,0.5399676837,-1.3168628262,-4.2402401729 O,0,0.4841609553,-1.2791699215,-2.623143938 O,0,-0.7213508772,-1.5384290195,-0.4311791186 O,0,-1.5933522614,-2.7515964951,-2.4046858367 O,0,2.0098099838,-1.7667357399,-4.6604913451 O,0,0.5651242176,0.2470458619,-4.6076392 O,0,3.3238524296,-1.3933009697,2.3002303072 O,0,1.2662815488,0.2654002851,0.756190563 O,0,0.7014560757,-3.5376526868,-1.3227536553 O,0,-0.5269873199,-2.1661371644,-4.8218861036 N,0,-3.0611556922,4.8355952765,2.6322362976 N,0,0.6184608991,2.0726144542,2.1266266272 N,0,-0.1247125873,4.2090141966,2.0158900171 N,0,-3.3198125869,2.5429333069,2.9224814005 N,0,-1.5014476046,0.9656749489,2.7181963456 C,0,-0.1518420941,-1.7176388341,0.8914675425 C,0,1.5552189549,0.9731486882,1.9578512832 C,0,1.2621339443,-1.1500156491,0.9871112425 C,0,1.9023511507,-1.3527202097,2.3783656315 C,0,1.5297818152,-0.059856393,3.0961473125 C,0,-2.5267123454,3.5899947301,2.6304942269 C,0,-0.7356341878,2.0278243889,2.4218837039 C,0,-1.1626680883,3.3578452784,2.3561237407 C,0,0.8998163513,3.4067547936,1.8817085028 C,0,-2.7705401602,1.3206333479,2.9495754513 H,0,-1.4592925571,-2.7819228519,-3.3875180289 H,0,-0.2208424909,0.7181171878,-4.2815764463 H,0,2.7106756082,-1.2093308065,-4.2819432884 H,0,3.5762997017,-2.1719690967,1.7789269989 H,0,-4.0656613209,4.9204322605,2.6825467274 H,0,-2.5219396517,5.6025202469,2.2593774146 H,0,-0.1434674312,-2.784402721,1.1357179622 H,0,-0.8315803395,-1.1791712732,1.5547223199 H,0,2.5433422499,1.4385717288,1.8646451061 H,0,1.8860735976,-1.6152243637,0.2147971936 H,0,1.512161192,-2.2443709268,2.8893639271 H,0,2.2405435964,0.1785484152,3.8904457893 H,0,0.5242639154,-0.1303774087,3.5162858217 H,0,1.9020894412,3.7149721633,1.6108074227 H,0,-3.4529425678,0.5084611444,3.1910945347 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928236 0.000000 3 O 1.676228 1.618498 0.000000 4 O 1.592227 4.018577 2.514992 0.000000 5 O 1.589243 3.158920 2.555744 2.475256 0.000000 6 O 3.814133 1.593560 2.591546 5.039687 4.363644 7 O 4.075925 1.606681 2.504818 4.720779 4.301614 8 O 5.414987 7.108700 5.684759 4.883168 6.939748 9 O 3.917033 5.291069 3.797013 2.935018 5.222156 10 O 1.476246 3.670111 2.615144 2.610782 2.656051 11 O 3.199203 1.482556 2.577518 4.439606 2.706059 12 N 8.903456 9.902109 8.807874 7.448986 9.224452 13 N 5.944487 7.213301 5.814879 4.623538 6.978390 14 N 7.592760 8.373547 7.211902 6.275128 8.375470 15 N 7.434095 9.005582 7.735157 5.886982 7.706583 16 N 5.681614 7.602447 6.124695 4.098494 6.330124 17 C 2.641692 5.193616 3.598506 1.451155 3.743213 18 C 5.276849 6.685150 5.215901 4.147078 6.543620 19 C 3.292212 5.279637 3.695384 2.469134 4.714144 20 C 4.684723 6.757464 5.199209 3.848616 6.087231 21 C 5.592423 7.508820 5.940567 4.437996 6.874489 22 C 7.742274 8.982693 7.770125 6.239704 8.151072 23 C 6.065029 7.562935 6.154382 4.567093 6.846482 24 C 7.107840 8.262196 7.000504 5.651311 7.757324 25 C 6.922893 7.740821 6.513398 5.694952 7.906602 26 C 6.460229 8.343219 6.957532 4.878823 6.829124 27 H 2.156622 2.621179 2.572848 3.291014 0.992396 28 H 4.112168 2.172944 2.690090 4.490887 4.176771 29 H 4.135680 2.173770 2.777384 5.168704 4.942402 30 H 5.129468 6.795652 5.453131 4.873986 6.675619 31 H 9.361717 10.394260 9.342714 7.911801 9.531646 32 H 9.230665 9.974877 8.957305 7.840559 9.612857 33 H 2.806507 5.614417 4.097400 2.083643 3.825925 34 H 3.494319 5.956651 4.381294 2.021144 4.327786 35 H 5.922970 6.991105 5.636186 4.979113 7.273028 36 H 2.938153 4.663516 3.183112 2.687349 4.501048 37 H 4.864785 7.255114 5.690004 4.063611 6.158608 38 H 6.606266 8.440158 6.901933 5.513372 7.931783 39 H 5.707716 7.846763 6.246113 4.372259 6.812708 40 H 7.284060 7.836421 6.699128 6.216942 8.376086 41 H 6.518924 8.631331 7.245811 4.977170 6.737864 6 7 8 9 10 6 O 0.000000 7 O 2.478957 0.000000 8 O 7.093505 7.617085 0.000000 9 O 5.832911 5.409494 3.060873 0.000000 10 O 3.998553 5.013283 4.959962 4.370841 0.000000 11 O 2.573113 2.657454 8.133313 6.343747 3.953992 12 N 11.067490 9.307013 8.926237 6.567568 9.995523 13 N 7.920949 6.977527 4.400210 2.358769 6.586365 14 N 9.210855 7.748820 6.584784 4.367356 8.475845 15 N 10.221526 8.778756 7.747220 5.559877 8.436003 16 N 8.616265 7.645588 5.387298 3.464127 6.439101 17 C 5.958137 5.883384 3.764341 2.441684 2.990542 18 C 7.177470 6.679310 2.974117 1.424212 5.642571 19 C 5.730164 5.808514 2.456451 1.434135 3.369072 20 C 7.051841 7.290521 1.424225 2.377888 4.462551 21 C 7.956715 7.770012 2.372814 2.377104 5.684002 22 C 10.120922 8.551335 7.692296 5.380776 8.766561 23 C 8.490947 7.367315 5.310210 3.144573 6.860180 24 C 9.249802 7.820252 6.534935 4.245327 8.034736 25 C 8.414123 7.225470 5.393667 3.356962 7.650668 26 C 9.502458 8.330110 6.702888 4.713850 7.342377 27 H 3.832198 3.842084 7.560240 5.821104 3.082728 28 H 3.360637 0.972609 7.768084 5.272152 5.264679 29 H 0.972220 2.613523 6.613232 5.444621 4.267886 30 H 6.639594 7.463715 0.970469 3.510405 4.444124 31 H 11.642585 9.819955 9.726989 7.335515 10.502716 32 H 11.078234 9.239426 9.116823 6.715284 10.332701 33 H 6.266442 6.532835 3.913254 3.381232 2.706541 34 H 6.859126 6.477621 4.227204 2.669357 4.023991 35 H 7.289448 6.871939 2.969585 2.058127 6.189900 36 H 4.879211 5.335621 2.542733 2.052802 2.731870 37 H 7.581300 7.956701 2.086534 3.303004 4.480151 38 H 8.772451 8.661938 2.484563 3.283335 6.584557 39 H 8.470195 8.132790 3.303250 2.885369 5.920914 40 H 8.330061 7.244520 5.347071 3.610286 7.915041 41 H 9.831866 8.776870 7.094737 5.315911 7.348802 11 12 13 14 15 11 O 0.000000 12 N 10.536138 0.000000 13 N 8.219544 4.629177 0.000000 14 N 9.357327 3.065157 2.264680 0.000000 15 N 9.484221 2.325391 4.045316 3.715696 0.000000 16 N 8.222570 4.173291 2.463591 3.592754 2.415766 17 C 5.743196 7.378296 4.060173 6.032435 5.684499 18 C 7.756000 6.056749 1.454244 3.646418 5.211590 19 C 6.162622 7.564708 3.478240 5.630358 6.194979 20 C 7.642444 7.937008 3.666697 5.930705 6.537826 21 C 8.447602 6.727360 2.513545 4.703994 5.506654 22 C 9.626522 1.355416 3.528235 2.555489 1.345586 23 C 8.372876 3.651832 1.386635 2.301227 2.682147 24 C 9.079774 2.421619 2.208372 1.384774 2.374472 25 C 8.833520 4.277169 1.385307 1.308161 4.431102 26 C 8.808332 3.541203 3.567639 4.026775 1.340318 27 H 1.818185 9.840223 7.634748 8.935946 8.463552 28 H 2.950353 8.533570 6.603345 7.200950 8.051833 29 H 3.418988 10.847168 7.497886 8.778416 10.116818 30 H 7.772241 9.689681 5.185190 7.380419 8.431749 31 H 10.911379 1.009336 5.510001 4.059757 2.503270 32 H 10.699354 1.008936 4.726518 2.783495 3.230693 33 H 6.001865 8.295592 5.015282 7.048612 6.454626 34 H 6.459722 6.504572 3.606079 5.453887 4.681466 35 H 8.193323 6.598436 2.043481 3.849252 6.059308 36 H 5.612000 8.481283 4.343051 6.419420 7.191876 37 H 7.976693 8.432512 4.474017 6.714796 6.802011 38 H 9.437240 7.167928 3.054455 5.035181 6.119218 39 H 8.647228 6.188510 2.606377 4.637098 4.719758 40 H 9.048061 5.189693 2.147350 2.125111 5.510211 41 H 8.939941 4.380629 4.489543 5.113933 2.056442 16 17 18 19 20 16 N 0.000000 17 C 3.515472 0.000000 18 C 3.149824 3.360293 0.000000 19 C 3.887182 1.526654 2.352884 0.000000 20 C 4.132346 2.561980 2.388933 1.544848 0.000000 21 C 3.222253 3.230590 1.537356 2.389166 1.524964 22 C 2.818850 6.069201 4.895150 6.286793 6.641581 23 C 1.342547 4.087968 2.564308 4.018497 4.288233 24 C 2.443020 5.378432 3.637624 5.298554 5.619988 25 C 3.524862 5.324094 2.521466 4.657868 4.889207 26 C 1.337957 4.508269 4.451568 5.120335 5.413780 27 H 7.164218 4.599113 7.194499 5.404319 6.825590 28 H 7.120257 5.718221 6.492295 5.783443 7.290483 29 H 8.454264 5.934355 6.710688 5.464863 6.710713 30 H 6.042396 3.859150 3.742799 2.650797 1.957703 31 H 4.713445 7.911380 6.906557 8.252893 8.663841 32 H 4.769932 7.814939 6.176182 7.844400 8.244021 33 H 4.290854 1.094401 4.204834 2.160792 2.789133 34 H 2.530367 1.091741 3.239106 2.169487 2.860575 35 H 4.160830 4.262952 1.096218 3.018666 2.909654 36 H 4.939975 2.149761 3.138053 1.096444 2.179496 37 H 4.406306 2.652912 3.349926 2.208776 1.099276 38 H 3.999529 4.279358 2.199086 3.339419 2.178427 39 H 2.437578 3.141049 2.170105 2.825038 2.165204 40 H 4.513204 5.852294 2.785382 4.946377 5.125490 41 H 2.059371 4.597942 5.178659 5.462603 5.727451 21 22 23 24 25 21 C 0.000000 22 C 5.476622 0.000000 23 C 3.153594 2.385761 0.000000 24 C 4.413344 1.410599 1.398441 0.000000 25 C 3.726810 3.512173 2.206340 2.116909 0.000000 26 C 4.518850 2.304618 2.217977 2.662268 4.354740 27 H 7.640820 8.829337 7.576708 8.412738 8.463443 28 H 7.622384 7.832077 6.849578 7.205155 6.816944 29 H 7.559896 9.911889 8.203507 8.940124 7.910630 30 H 3.222472 8.436359 6.053465 7.305465 6.188399 31 H 7.502221 2.034978 4.418620 3.312944 5.252478 32 H 7.012784 2.046463 3.999468 2.625937 4.083189 33 H 3.750493 6.967579 5.016215 6.344712 6.322608 34 H 3.033956 5.174524 3.323552 4.619132 4.912776 35 H 2.188422 5.560629 3.377783 4.202342 2.564218 36 H 3.293675 7.238962 5.001638 6.213817 5.382525 37 H 2.194350 7.100657 4.850028 6.230881 5.772829 38 H 1.092213 5.996013 3.799228 4.903460 4.031612 39 H 1.092042 4.892264 2.728167 4.044677 3.914612 40 H 4.073595 4.546390 3.234486 3.174236 1.083022 41 H 5.015929 3.266194 3.206854 3.749870 5.390836 26 27 28 29 30 26 C 0.000000 27 H 7.662186 0.000000 28 H 7.691134 3.818819 0.000000 29 H 9.420154 4.545512 3.508398 0.000000 30 H 7.338329 7.240262 7.713663 6.197590 0.000000 31 H 3.834996 10.147173 8.996727 11.488989 10.465097 32 H 4.344276 10.164425 8.481540 10.796780 9.892524 33 H 5.200280 4.710739 6.451412 6.322819 3.824325 34 H 3.457485 5.233409 6.167259 6.827529 4.523861 35 H 5.424788 7.837020 6.777596 6.694769 3.756375 36 H 6.146733 5.052656 5.486434 4.589705 2.369247 37 H 5.572649 6.965468 7.949970 7.344072 2.344990 38 H 5.224993 8.684580 8.551696 8.302721 3.430406 39 H 3.644493 7.656873 7.879199 8.170490 4.062196 40 H 5.418360 8.859559 6.943210 7.721857 6.122689 41 H 1.087947 7.620985 8.144399 9.838053 7.654356 31 32 33 34 35 31 H 0.000000 32 H 1.739940 0.000000 33 H 8.782982 8.789779 0.000000 34 H 6.995458 7.024613 1.796060 0.000000 35 H 7.514735 6.568970 5.058043 4.282375 0.000000 36 H 9.177567 8.700961 2.516766 3.061239 3.532658 37 H 9.082361 8.845595 2.471440 2.899835 3.959476 38 H 7.982024 7.400074 4.695861 4.091082 2.404831 39 H 6.875552 6.612510 3.627233 2.604998 3.044043 40 H 6.181894 4.853402 6.830219 5.606134 2.378579 41 H 4.483250 5.261587 5.100995 3.520988 6.211280 36 37 38 39 40 36 H 0.000000 37 H 2.772894 0.000000 38 H 4.105321 2.720890 0.000000 39 H 3.867703 2.416183 1.783549 0.000000 40 H 5.510000 6.107415 4.221089 4.507323 0.000000 41 H 6.470972 5.685190 5.745757 4.041291 6.438586 41 41 H 0.000000 Framework group C1[X(C10H15N5O9P2)] Deg. of freedom 117 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.692284 0.153471 1.205365 2 15 0 4.183529 -1.358888 -0.810454 3 8 0 2.896606 -0.508000 -0.321215 4 8 0 1.109968 0.059077 1.355547 5 8 0 3.189836 -1.009338 2.167660 6 8 0 5.075400 -0.401801 -1.720390 7 8 0 3.536554 -2.336073 -1.909525 8 8 0 -0.276803 4.175996 -0.874515 9 8 0 -0.489280 1.122525 -0.863871 10 8 0 3.285598 1.501443 1.306605 11 8 0 4.927527 -1.958450 0.323109 12 7 0 -5.554165 -2.972074 -0.018804 13 7 0 -2.764500 0.554701 -1.118307 14 7 0 -4.108395 -1.071962 -1.940915 15 7 0 -4.458037 -1.824536 1.680933 16 7 0 -2.987871 0.050568 1.282784 17 6 0 0.307382 1.265150 1.439780 18 6 0 -1.786031 1.629594 -1.163366 19 6 0 0.178750 1.962211 0.087659 20 6 0 -0.648652 3.265054 0.155208 21 6 0 -2.054477 2.771344 -0.169480 22 6 0 -4.698823 -1.994360 0.368003 23 6 0 -3.239851 -0.147216 -0.020988 24 6 0 -4.071767 -1.134698 -0.558048 25 6 0 -3.317033 -0.069693 -2.224614 26 6 0 -3.636003 -0.832646 2.050888 27 1 0 3.996658 -1.456931 1.802216 28 1 0 2.843044 -2.907152 -1.536858 29 1 0 4.589693 -0.009698 -2.465746 30 1 0 0.644527 4.441897 -0.725318 31 1 0 -5.846771 -3.646831 0.672459 32 1 0 -5.615745 -3.212999 -0.996615 33 1 0 0.758774 1.944920 2.169075 34 1 0 -0.666338 0.918975 1.791818 35 1 0 -1.793087 1.992365 -2.197794 36 1 0 1.181833 2.173671 -0.301311 37 1 0 -0.589319 3.744195 1.142787 38 1 0 -2.669273 3.563706 -0.602050 39 1 0 -2.540809 2.381505 0.727215 40 1 0 -3.089374 0.281948 -3.223342 41 1 0 -3.474455 -0.736672 3.122484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639189 0.0964741 0.0869188 329 basis functions, 516 primitive gaussians, 329 cartesian basis functions 106 alpha electrons 106 beta electrons nuclear repulsion energy 2924.0351275810 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 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) 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) SCF Done: E(RPBE+HF-PBE) = -2011.57212775 A.U. after 12 cycles Convg = 0.9239D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 329 NOA= 106 NOB= 106 NVA= 223 NVB= 223 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 = 442.5268 Anisotropy = 239.4508 XX= 430.7022 YX= 91.3831 ZX= 15.5442 XY= 99.3899 YY= 549.0924 ZY= -3.6309 XZ= 3.6181 YZ= -5.4636 ZZ= 347.7857 Eigenvalues: 344.4125 381.0072 602.1606 2 P Isotropic = 445.0407 Anisotropy = 182.9199 XX= 412.8754 YX= -26.6311 ZX= 92.3845 XY= -20.1642 YY= 436.9605 ZY= -55.4504 XZ= 53.2554 YZ= -77.1162 ZZ= 485.2861 Eigenvalues: 362.8486 405.2861 566.9872 3 O Isotropic = 191.8911 Anisotropy = 90.4807 XX= 185.4402 YX= -26.2914 ZX= -29.5961 XY= -35.5469 YY= 187.6498 ZY= 35.3475 XZ= -16.6858 YZ= 34.6670 ZZ= 202.5834 Eigenvalues: 153.0679 170.3939 252.2116 4 O Isotropic = 266.2423 Anisotropy = 98.5382 XX= 322.7068 YX= 8.1515 ZX= -3.6110 XY= 56.1790 YY= 216.8141 ZY= -12.7328 XZ= 1.8214 YZ= -10.5546 ZZ= 259.2059 Eigenvalues: 205.5604 261.2321 331.9345 5 O Isotropic = 252.8126 Anisotropy = 91.3135 XX= 218.6759 YX= -9.0065 ZX= 23.7862 XY= -28.7708 YY= 273.4503 ZY= -33.4289 XZ= 20.7368 YZ= -36.1583 ZZ= 266.3114 Eigenvalues: 209.3252 235.4242 313.6882 6 O Isotropic = 267.1380 Anisotropy = 75.7910 XX= 256.0301 YX= 27.1543 ZX= -33.7695 XY= 20.7282 YY= 274.0744 ZY= -16.4491 XZ= -29.2901 YZ= -23.4462 ZZ= 271.3095 Eigenvalues: 229.8364 253.9122 317.6653 7 O Isotropic = 257.5717 Anisotropy = 87.2861 XX= 249.7058 YX= 15.7958 ZX= 16.0268 XY= 9.7669 YY= 259.3192 ZY= 32.1433 XZ= 37.0423 YZ= 52.1420 ZZ= 263.6899 Eigenvalues: 216.0262 240.9265 315.7624 8 O Isotropic = 290.8763 Anisotropy = 95.5313 XX= 353.7473 YX= 18.8148 ZX= -16.7403 XY= -4.5874 YY= 280.0289 ZY= -15.3696 XZ= 11.9716 YZ= -16.9852 ZZ= 238.8525 Eigenvalues: 233.2571 284.8079 354.5638 9 O Isotropic = 266.6080 Anisotropy = 83.5911 XX= 309.1888 YX= -4.0937 ZX= 26.4623 XY= -30.8152 YY= 299.0762 ZY= 44.7241 XZ= 11.4898 YZ= 11.6031 ZZ= 191.5589 Eigenvalues: 180.6184 296.8701 322.3354 10 O Isotropic = 186.5663 Anisotropy = 53.9103 XX= 169.0784 YX= 21.5930 ZX= -6.7530 XY= 26.7431 YY= 211.3990 ZY= 5.6889 XZ= 4.8995 YZ= 0.6548 ZZ= 179.2215 Eigenvalues: 157.8976 179.2948 222.5065 11 O Isotropic = 224.0402 Anisotropy = 79.4456 XX= 239.9464 YX= -30.6418 ZX= 37.3746 XY= -21.5387 YY= 209.9350 ZY= -11.7796 XZ= 27.3621 YZ= -14.4810 ZZ= 222.2393 Eigenvalues: 192.6038 202.5129 277.0040 12 N Isotropic = 201.2917 Anisotropy = 65.4863 XX= 223.7919 YX= 20.9176 ZX= 5.6169 XY= 13.8478 YY= 226.1063 ZY= 4.7399 XZ= 12.2684 YZ= 20.4512 ZZ= 153.9768 Eigenvalues: 151.3266 207.5993 244.9492 13 N Isotropic = 119.0986 Anisotropy = 108.4288 XX= 142.9093 YX= -62.6803 ZX= 24.8340 XY= -56.3215 YY= 117.8945 ZY= 17.1560 XZ= -0.8207 YZ= -0.6238 ZZ= 96.4921 Eigenvalues: 63.6261 102.2853 191.3845 14 N Isotropic = 38.7044 Anisotropy = 348.5397 XX= 156.7170 YX= -144.9736 ZX= 33.1917 XY= -147.9772 YY= 81.3717 ZY= 70.3733 XZ= 28.9780 YZ= 65.5842 ZZ= -121.9755 Eigenvalues: -163.1017 8.1508 271.0642 15 N Isotropic = 43.5683 Anisotropy = 352.7230 XX= 131.5629 YX= -178.8064 ZX= -47.7882 XY= -174.7814 YY= 62.8689 ZY= -21.8045 XZ= -49.4860 YZ= -28.0069 ZZ= -63.7270 Eigenvalues: -124.8458 -23.1664 278.7169 16 N Isotropic = 56.4949 Anisotropy = 353.0835 XX= 172.5231 YX= -149.6087 ZX= -12.6347 XY= -151.6508 YY= 98.1012 ZY= 24.8751 XZ= 3.5768 YZ= 39.8695 ZZ= -101.1395 Eigenvalues: -108.3473 -14.0518 291.8840 17 C Isotropic = 142.3572 Anisotropy = 51.0926 XX= 137.1461 YX= -23.8907 ZX= 0.9764 XY= -33.5832 YY= 154.9105 ZY= -4.8166 XZ= -0.9627 YZ= -4.0977 ZZ= 135.0151 Eigenvalues: 115.5872 135.0655 176.4190 18 C Isotropic = 123.7533 Anisotropy = 49.6557 XX= 152.8578 YX= -10.4389 ZX= 7.8499 XY= -10.5728 YY= 122.8076 ZY= 6.1141 XZ= 12.4306 YZ= 16.8713 ZZ= 95.5945 Eigenvalues: 88.6589 125.7439 156.8571 19 C Isotropic = 123.6532 Anisotropy = 27.3658 XX= 120.4809 YX= -0.3286 ZX= 7.8232 XY= -4.8651 YY= 134.7111 ZY= 10.0107 XZ= 21.0437 YZ= 14.7217 ZZ= 115.7676 Eigenvalues: 99.8472 129.2153 141.8971 20 C Isotropic = 137.1709 Anisotropy = 26.6695 XX= 134.8102 YX= 2.7231 ZX= 0.6809 XY= 2.4279 YY= 148.5180 ZY= -7.4015 XZ= -5.5296 YZ= -17.4012 ZZ= 128.1844 Eigenvalues: 122.2181 134.3439 154.9505 21 C Isotropic = 172.1394 Anisotropy = 31.5900 XX= 186.3369 YX= 0.3329 ZX= 7.8817 XY= 12.1080 YY= 173.0906 ZY= 9.1351 XZ= 6.5421 YZ= 18.4983 ZZ= 156.9908 Eigenvalues: 148.7664 174.4524 193.1994 22 C Isotropic = 70.7250 Anisotropy = 132.1949 XX= 104.0776 YX= -69.1379 ZX= 0.9751 XY= -65.4652 YY= 75.0947 ZY= 13.8464 XZ= -16.5120 YZ= -9.8177 ZZ= 33.0028 Eigenvalues: 19.8800 33.4401 158.8549 23 C Isotropic = 74.2702 Anisotropy = 115.8411 XX= 107.7040 YX= -54.3993 ZX= 0.2965 XY= -54.2787 YY= 82.6555 ZY= 14.3535 XZ= 18.7884 YZ= 35.0874 ZZ= 32.4511 Eigenvalues: 10.1551 61.1579 151.4976 24 C Isotropic = 98.2224 Anisotropy = 92.5251 XX= 125.7132 YX= -41.7416 ZX= -8.0973 XY= -44.5428 YY= 104.5860 ZY= 0.6165 XZ= -0.2365 YZ= 7.2151 ZZ= 64.3680 Eigenvalues: 63.9903 70.7711 159.9058 25 C Isotropic = 81.4749 Anisotropy = 70.0057 XX= 115.7327 YX= -15.1614 ZX= 1.6767 XY= -13.1038 YY= 111.9926 ZY= 0.1592 XZ= -11.6179 YZ= -6.2739 ZZ= 16.6994 Eigenvalues: 16.2998 99.9796 128.1454 26 C Isotropic = 70.4862 Anisotropy = 119.3438 XX= 116.5270 YX= -41.1175 ZX= -16.9754 XY= -42.3712 YY= 96.7504 ZY= -8.2149 XZ= -13.9553 YZ= -2.7177 ZZ= -1.8188 Eigenvalues: -5.1112 66.5210 150.0488 27 H Isotropic = 24.7513 Anisotropy = 22.5467 XX= 28.6091 YX= -11.9129 ZX= -5.7221 XY= -12.3502 YY= 20.9807 ZY= 1.9827 XZ= -5.5829 YZ= 2.3578 ZZ= 24.6642 Eigenvalues: 11.8563 22.6152 39.7824 28 H Isotropic = 28.7734 Anisotropy = 16.7039 XX= 31.6346 YX= 8.6531 ZX= -1.4958 XY= 8.1646 YY= 31.3530 ZY= 0.7639 XZ= -1.3694 YZ= 1.2890 ZZ= 23.3326 Eigenvalues: 21.4651 24.9457 39.9093 29 H Isotropic = 28.5185 Anisotropy = 17.0829 XX= 24.5479 YX= -1.4808 ZX= 2.0064 XY= -1.2709 YY= 26.4417 ZY= -8.0133 XZ= 1.7241 YZ= -8.1743 ZZ= 34.5658 Eigenvalues: 21.4348 24.2135 39.9070 30 H Isotropic = 32.4134 Anisotropy = 18.5620 XX= 40.6035 YX= 7.6812 ZX= 1.1046 XY= 7.2148 YY= 31.1530 ZY= -3.9368 XZ= -0.2202 YZ= -3.0383 ZZ= 25.4838 Eigenvalues: 22.8608 29.5913 44.7881 31 H Isotropic = 27.6139 Anisotropy = 15.3024 XX= 24.7346 YX= 5.3969 ZX= -3.6749 XY= 6.1919 YY= 30.9561 ZY= -6.2310 XZ= -2.4669 YZ= -4.1151 ZZ= 27.1511 Eigenvalues: 21.2686 23.7576 37.8156 32 H Isotropic = 26.8810 Anisotropy = 13.3533 XX= 21.8095 YX= 5.0907 ZX= 1.8105 XY= 5.4605 YY= 25.3270 ZY= 3.5969 XZ= 2.2487 YZ= 3.0624 ZZ= 33.5064 Eigenvalues: 18.0009 26.8589 35.7831 33 H Isotropic = 27.9928 Anisotropy = 5.0962 XX= 27.1687 YX= -3.1461 ZX= 1.6744 XY= -2.6109 YY= 28.0613 ZY= 3.1645 XZ= 2.4731 YZ= 2.6418 ZZ= 28.7483 Eigenvalues: 22.6906 29.8975 31.3902 34 H Isotropic = 26.4521 Anisotropy = 9.4784 XX= 32.3760 YX= 2.1006 ZX= -1.0904 XY= -1.6100 YY= 22.1533 ZY= -2.6958 XZ= -2.0763 YZ= -3.5184 ZZ= 24.8272 Eigenvalues: 20.0707 26.5146 32.7711 35 H Isotropic = 25.7770 Anisotropy = 8.4355 XX= 23.3532 YX= 1.8905 ZX= 3.1961 XY= 2.5936 YY= 23.8477 ZY= -2.4636 XZ= 2.9157 YZ= -0.9869 ZZ= 30.1300 Eigenvalues: 20.1553 25.7750 31.4007 36 H Isotropic = 27.8279 Anisotropy = 8.6154 XX= 33.1544 YX= -0.3628 ZX= 1.4611 XY= 0.6099 YY= 26.1068 ZY= -2.0304 XZ= 2.4523 YZ= -1.3822 ZZ= 24.2226 Eigenvalues: 22.9117 27.0005 33.5715 37 H Isotropic = 27.9547 Anisotropy = 6.6970 XX= 23.9310 YX= 0.2284 ZX= 0.4913 XY= 1.3332 YY= 28.8870 ZY= 1.4359 XZ= 0.6105 YZ= 2.7654 ZZ= 31.0462 Eigenvalues: 23.8029 27.6419 32.4194 38 H Isotropic = 29.7001 Anisotropy = 10.5516 XX= 30.7585 YX= -5.3117 ZX= 2.5977 XY= -3.2781 YY= 32.9795 ZY= -1.4316 XZ= 1.3896 YZ= -1.0527 ZZ= 25.3623 Eigenvalues: 24.7005 27.6652 36.7345 39 H Isotropic = 27.9328 Anisotropy = 9.2653 XX= 26.2664 YX= 1.8750 ZX= -5.2811 XY= 4.9959 YY= 28.6515 ZY= -0.9707 XZ= -4.5307 YZ= -0.5768 ZZ= 28.8803 Eigenvalues: 21.6901 27.9985 34.1096 40 H Isotropic = 24.5336 Anisotropy = 5.5104 XX= 22.7192 YX= 2.0687 ZX= 0.5341 XY= 2.0298 YY= 23.0313 ZY= -1.0001 XZ= 1.9548 YZ= 1.2179 ZZ= 27.8504 Eigenvalues: 20.7185 24.6752 28.2072 41 H Isotropic = 23.1327 Anisotropy = 5.9641 XX= 21.1496 YX= 4.0576 ZX= -0.3459 XY= 3.9635 YY= 21.5807 ZY= -0.9297 XZ= -0.3137 YZ= -0.8136 ZZ= 26.6678 Eigenvalues: 17.3348 24.9545 27.1088 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.96071 -76.93799 -19.17885 -19.17805 -19.17698 Alpha occ. eigenvalues -- -19.15870 -19.14352 -19.13785 -19.12162 -19.10606 Alpha occ. eigenvalues -- -19.07859 -14.40365 -14.34910 -14.33212 -14.32849 Alpha occ. eigenvalues -- -14.31949 -10.29258 -10.27765 -10.26306 -10.26054 Alpha occ. eigenvalues -- -10.25101 -10.25087 -10.24396 -10.24290 -10.21799 Alpha occ. eigenvalues -- -10.19354 -6.75291 -6.72935 -4.88591 -4.88521 Alpha occ. eigenvalues -- -4.88435 -4.86270 -4.86155 -4.86058 -1.15902 Alpha occ. eigenvalues -- -1.12404 -1.11158 -1.08596 -1.08522 -1.07437 Alpha occ. eigenvalues -- -1.05982 -1.05776 -1.03245 -1.02214 -0.99408 Alpha occ. eigenvalues -- -0.98077 -0.94288 -0.90720 -0.82831 -0.81621 Alpha occ. eigenvalues -- -0.80158 -0.73960 -0.70279 -0.69038 -0.68474 Alpha occ. eigenvalues -- -0.66191 -0.63547 -0.62874 -0.61997 -0.59895 Alpha occ. eigenvalues -- -0.59682 -0.59007 -0.56759 -0.56266 -0.54136 Alpha occ. eigenvalues -- -0.53981 -0.52907 -0.51545 -0.50222 -0.49909 Alpha occ. eigenvalues -- -0.49076 -0.48203 -0.47781 -0.47355 -0.46588 Alpha occ. eigenvalues -- -0.45980 -0.44641 -0.43884 -0.43612 -0.43188 Alpha occ. eigenvalues -- -0.41958 -0.41727 -0.40725 -0.40236 -0.39442 Alpha occ. eigenvalues -- -0.38837 -0.38226 -0.37758 -0.37197 -0.36367 Alpha occ. eigenvalues -- -0.35812 -0.35103 -0.34358 -0.33656 -0.33233 Alpha occ. eigenvalues -- -0.32606 -0.32322 -0.30700 -0.30140 -0.29797 Alpha occ. eigenvalues -- -0.29207 -0.28811 -0.28407 -0.27018 -0.25806 Alpha occ. eigenvalues -- -0.23501 Alpha virt. eigenvalues -- -0.01909 0.00727 0.03959 0.04449 0.08389 Alpha virt. eigenvalues -- 0.09317 0.09627 0.10136 0.10979 0.11749 Alpha virt. eigenvalues -- 0.12200 0.12743 0.13684 0.13826 0.14660 Alpha virt. eigenvalues -- 0.15577 0.16524 0.16831 0.17182 0.17468 Alpha virt. eigenvalues -- 0.17971 0.18197 0.18844 0.19462 0.19797 Alpha virt. eigenvalues -- 0.21319 0.21781 0.22072 0.23182 0.24467 Alpha virt. eigenvalues -- 0.24792 0.25272 0.26625 0.27448 0.27795 Alpha virt. eigenvalues -- 0.29001 0.30153 0.30856 0.32298 0.33847 Alpha virt. eigenvalues -- 0.35778 0.38459 0.40062 0.40997 0.41575 Alpha virt. eigenvalues -- 0.44665 0.45682 0.46398 0.47617 0.52621 Alpha virt. eigenvalues -- 0.53730 0.54725 0.55577 0.55709 0.58144 Alpha virt. eigenvalues -- 0.62075 0.65534 0.65999 0.67018 0.68288 Alpha virt. eigenvalues -- 0.69147 0.69954 0.70967 0.72060 0.73819 Alpha virt. eigenvalues -- 0.74298 0.74942 0.75337 0.75994 0.77466 Alpha virt. eigenvalues -- 0.78872 0.79535 0.79766 0.81928 0.82569 Alpha virt. eigenvalues -- 0.83258 0.84655 0.85034 0.87375 0.88246 Alpha virt. eigenvalues -- 0.89409 0.90524 0.90795 0.91462 0.91620 Alpha virt. eigenvalues -- 0.92621 0.93861 0.95439 0.97253 0.98677 Alpha virt. eigenvalues -- 1.00247 1.01136 1.01465 1.02138 1.03794 Alpha virt. eigenvalues -- 1.03954 1.05374 1.06785 1.07205 1.07701 Alpha virt. eigenvalues -- 1.08620 1.09180 1.10022 1.11260 1.11766 Alpha virt. eigenvalues -- 1.12531 1.14037 1.14992 1.17314 1.19625 Alpha virt. eigenvalues -- 1.20983 1.22783 1.25091 1.27898 1.28604 Alpha virt. eigenvalues -- 1.31738 1.35478 1.38672 1.39643 1.40957 Alpha virt. eigenvalues -- 1.42973 1.43812 1.45511 1.45745 1.47318 Alpha virt. eigenvalues -- 1.47633 1.50424 1.52304 1.53200 1.55249 Alpha virt. eigenvalues -- 1.56554 1.56825 1.57908 1.58754 1.59448 Alpha virt. eigenvalues -- 1.60223 1.61139 1.61741 1.62843 1.63788 Alpha virt. eigenvalues -- 1.64618 1.66028 1.66390 1.66813 1.69386 Alpha virt. eigenvalues -- 1.69983 1.72225 1.73485 1.73878 1.76609 Alpha virt. eigenvalues -- 1.78911 1.83251 1.84677 1.86960 1.92820 Alpha virt. eigenvalues -- 1.94535 1.95463 1.97952 2.00066 2.02712 Alpha virt. eigenvalues -- 2.04629 2.05134 2.06771 2.08528 2.09397 Alpha virt. eigenvalues -- 2.09804 2.11748 2.11977 2.13924 2.15428 Alpha virt. eigenvalues -- 2.17188 2.17380 2.19339 2.20250 2.21743 Alpha virt. eigenvalues -- 2.23218 2.24300 2.25754 2.27413 2.30501 Alpha virt. eigenvalues -- 2.35340 2.36237 2.37947 2.40542 2.42198 Alpha virt. eigenvalues -- 2.42625 2.45453 2.47409 2.49664 2.51102 Alpha virt. eigenvalues -- 2.55051 2.58877 2.61501 2.63283 2.64976 Alpha virt. eigenvalues -- 2.66504 2.70678 2.72247 2.72887 2.73664 Alpha virt. eigenvalues -- 2.74917 2.75565 2.75928 2.77271 2.81540 Alpha virt. eigenvalues -- 2.85723 2.87968 2.89213 2.89654 2.90972 Alpha virt. eigenvalues -- 2.92200 2.98977 3.02254 3.07204 3.14720 Alpha virt. eigenvalues -- 3.19600 3.23683 3.25732 3.30165 3.32653 Alpha virt. eigenvalues -- 3.35214 3.44933 3.55201 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.241126 2 P 1.226573 3 O -0.646228 4 O -0.553340 5 O -0.520919 6 O -0.477119 7 O -0.495879 8 O -0.471916 9 O -0.509274 10 O -0.500403 11 O -0.525696 12 N -0.614214 13 N -0.838817 14 N -0.609194 15 N -0.641258 16 N -0.646978 17 C -0.036002 18 C 0.343182 19 C 0.028729 20 C 0.017525 21 C -0.337736 22 C 0.623185 23 C 0.713185 24 C 0.138274 25 C 0.406420 26 C 0.293289 27 H 0.306967 28 H 0.309559 29 H 0.307094 30 H 0.259469 31 H 0.252604 32 H 0.256347 33 H 0.165352 34 H 0.217252 35 H 0.189110 36 H 0.189847 37 H 0.159719 38 H 0.197078 39 H 0.216837 40 H 0.185328 41 H 0.180918 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.241126 2 P 1.226573 3 O -0.646228 4 O -0.553340 5 O -0.213951 6 O -0.170024 7 O -0.186320 8 O -0.212446 9 O -0.509274 10 O -0.500403 11 O -0.525696 12 N -0.105262 13 N -0.838817 14 N -0.609194 15 N -0.641258 16 N -0.646978 17 C 0.346602 18 C 0.532292 19 C 0.218576 20 C 0.177245 21 C 0.076179 22 C 0.623185 23 C 0.713185 24 C 0.138274 25 C 0.591747 26 C 0.474207 27 H 0.000000 28 H 0.000000 29 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 12420.2050 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0959 Y= 0.1936 Z= -3.7079 Tot= 4.8344 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H15N5O9P2\MILO\21-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\dADP_3506\\0,1\P, 0,-0.2307970172,-2.4402633758,-1.6482407258\P,0,0.5399676837,-1.316862 8262,-4.2402401729\O,0,0.4841609553,-1.2791699215,-2.623143938\O,0,-0. 7213508772,-1.5384290195,-0.4311791186\O,0,-1.5933522614,-2.7515964951 ,-2.4046858367\O,0,2.0098099838,-1.7667357399,-4.6604913451\O,0,0.5651 242176,0.2470458619,-4.6076392\O,0,3.3238524296,-1.3933009697,2.300230 3072\O,0,1.2662815488,0.2654002851,0.756190563\O,0,0.7014560757,-3.537 6526868,-1.3227536553\O,0,-0.5269873199,-2.1661371644,-4.8218861036\N, 0,-3.0611556922,4.8355952765,2.6322362976\N,0,0.6184608991,2.072614454 2,2.1266266272\N,0,-0.1247125873,4.2090141966,2.0158900171\N,0,-3.3198 125869,2.5429333069,2.9224814005\N,0,-1.5014476046,0.9656749489,2.7181 963456\C,0,-0.1518420941,-1.7176388341,0.8914675425\C,0,1.5552189549,0 .9731486882,1.9578512832\C,0,1.2621339443,-1.1500156491,0.9871112425\C ,0,1.9023511507,-1.3527202097,2.3783656315\C,0,1.5297818152,-0.0598563 93,3.0961473125\C,0,-2.5267123454,3.5899947301,2.6304942269\C,0,-0.735 6341878,2.0278243889,2.4218837039\C,0,-1.1626680883,3.3578452784,2.356 1237407\C,0,0.8998163513,3.4067547936,1.8817085028\C,0,-2.7705401602,1 .3206333479,2.9495754513\H,0,-1.4592925571,-2.7819228519,-3.3875180289 \H,0,-0.2208424909,0.7181171878,-4.2815764463\H,0,2.7106756082,-1.2093 308065,-4.2819432884\H,0,3.5762997017,-2.1719690967,1.7789269989\H,0,- 4.0656613209,4.9204322605,2.6825467274\H,0,-2.5219396517,5.6025202469, 2.2593774146\H,0,-0.1434674312,-2.784402721,1.1357179622\H,0,-0.831580 3395,-1.1791712732,1.5547223199\H,0,2.5433422499,1.4385717288,1.864645 1061\H,0,1.8860735976,-1.6152243637,0.2147971936\H,0,1.512161192,-2.24 43709268,2.8893639271\H,0,2.2405435964,0.1785484152,3.8904457893\H,0,0 .5242639154,-0.1303774087,3.5162858217\H,0,1.9020894412,3.7149721633,1 .6108074227\H,0,-3.4529425678,0.5084611444,3.1910945347\\Version=IA64L -G03RevC.02\State=1-A\HF=-2011.5721278\RMSD=9.239e-09\Dipole=0.8634155 ,1.5993064,0.5605986\PG=C01 [X(C10H15N5O9P2)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 2 minutes 17.3 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 17:10:46 2006.