Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28842.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28843. 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) --------------------------------- --------- dTMP_3655 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.3742 -1.4349 3.7573 O -2.155 -1.0513 2.3665 O -2.5658 -0.2779 4.5942 O -1.2362 -2.1775 4.2436 O -2.4585 -2.4879 -1.8645 O -0.5079 -0.2469 0.0885 O -3.5464 -2.2647 3.8739 O 2.3998 -1.0361 -0.7555 O 4.5685 2.6125 -1.1203 N 1.1124 0.783 -1.2335 N 3.4129 0.8017 -1.0701 C -1.8962 -1.868 1.334 C 2.3198 4.2982 -1.3973 C -0.1466 0.1131 -1.2531 C -1.6447 -1.1139 0.0085 C -1.2911 -2.0334 -1.1843 C -0.3527 -1.1885 -2.0728 C 2.2771 0.1506 -1.028 C 3.4575 2.1047 -1.1704 C 2.3022 2.8423 -1.3118 C 1.1564 2.121 -1.3516 H -1.9071 0.2897 4.7287 H -1.2771 -2.6188 5.0029 H -2.9782 -2.9658 -1.1836 H 4.2172 0.3237 -1.0176 H -2.7407 -2.5462 1.1731 H -1.0067 -2.4703 1.5455 H 2.9274 4.6191 -2.2451 H 2.7445 4.7178 -0.4829 H 1.3305 4.745 -1.5232 H -0.9416 0.7812 -1.6194 H -2.5367 -0.5158 -0.2194 H -0.749 -2.9199 -0.8394 H -0.7918 -0.9807 -3.0521 H 0.5695 -1.7394 -2.2643 H 0.3086 2.6342 -1.4565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4593 estimate D2E/DX2 ! ! R2 R(1,3) 1.4408 estimate D2E/DX2 ! ! R3 R(1,4) 1.4433 estimate D2E/DX2 ! ! R4 R(1,7) 1.4409 estimate D2E/DX2 ! ! R5 R(2,12) 1.3417 estimate D2E/DX2 ! ! R6 R(3,22) 0.8799 estimate D2E/DX2 ! ! R7 R(4,23) 0.8792 estimate D2E/DX2 ! ! R8 R(5,16) 1.4255 estimate D2E/DX2 ! ! R9 R(5,24) 0.9809 estimate D2E/DX2 ! ! R10 R(6,14) 1.4353 estimate D2E/DX2 ! ! R11 R(6,15) 1.4319 estimate D2E/DX2 ! ! R12 R(8,18) 1.2238 estimate D2E/DX2 ! ! R13 R(9,19) 1.2226 estimate D2E/DX2 ! ! R14 R(10,14) 1.4263 estimate D2E/DX2 ! ! R15 R(10,18) 1.3412 estimate D2E/DX2 ! ! R16 R(10,21) 1.3439 estimate D2E/DX2 ! ! R17 R(11,18) 1.3099 estimate D2E/DX2 ! ! R18 R(11,19) 1.3076 estimate D2E/DX2 ! ! R19 R(11,25) 0.9371 estimate D2E/DX2 ! ! R20 R(12,15) 1.5456 estimate D2E/DX2 ! ! R21 R(12,26) 1.095 estimate D2E/DX2 ! ! R22 R(12,27) 1.0949 estimate D2E/DX2 ! ! R23 R(13,20) 1.4585 estimate D2E/DX2 ! ! R24 R(13,28) 1.0913 estimate D2E/DX2 ! ! R25 R(13,29) 1.092 estimate D2E/DX2 ! ! R26 R(13,30) 1.0928 estimate D2E/DX2 ! ! R27 R(14,17) 1.5519 estimate D2E/DX2 ! ! R28 R(14,31) 1.1012 estimate D2E/DX2 ! ! R29 R(15,16) 1.547 estimate D2E/DX2 ! ! R30 R(15,32) 1.0979 estimate D2E/DX2 ! ! R31 R(16,17) 1.544 estimate D2E/DX2 ! ! R32 R(16,33) 1.0949 estimate D2E/DX2 ! ! R33 R(17,34) 1.0932 estimate D2E/DX2 ! ! R34 R(17,35) 1.0912 estimate D2E/DX2 ! ! R35 R(19,20) 1.378 estimate D2E/DX2 ! ! R36 R(20,21) 1.3545 estimate D2E/DX2 ! ! R37 R(21,36) 0.9966 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.2535 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7518 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.5304 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.8039 estimate D2E/DX2 ! ! A5 A(3,1,7) 107.8952 estimate D2E/DX2 ! ! A6 A(4,1,7) 108.5344 estimate D2E/DX2 ! ! A7 A(1,2,12) 127.0431 estimate D2E/DX2 ! ! A8 A(1,3,22) 120.4836 estimate D2E/DX2 ! ! A9 A(1,4,23) 120.8364 estimate D2E/DX2 ! ! A10 A(16,5,24) 104.9519 estimate D2E/DX2 ! ! A11 A(14,6,15) 107.4271 estimate D2E/DX2 ! ! A12 A(14,10,18) 123.1764 estimate D2E/DX2 ! ! A13 A(14,10,21) 119.6903 estimate D2E/DX2 ! ! A14 A(18,10,21) 117.0321 estimate D2E/DX2 ! ! A15 A(18,11,19) 121.8273 estimate D2E/DX2 ! ! A16 A(18,11,25) 119.2673 estimate D2E/DX2 ! ! A17 A(19,11,25) 118.9019 estimate D2E/DX2 ! ! A18 A(2,12,15) 113.2269 estimate D2E/DX2 ! ! A19 A(2,12,26) 109.9582 estimate D2E/DX2 ! ! A20 A(2,12,27) 110.0552 estimate D2E/DX2 ! ! A21 A(15,12,26) 107.5577 estimate D2E/DX2 ! ! A22 A(15,12,27) 107.57 estimate D2E/DX2 ! ! A23 A(26,12,27) 108.315 estimate D2E/DX2 ! ! A24 A(20,13,28) 110.2299 estimate D2E/DX2 ! ! A25 A(20,13,29) 109.8252 estimate D2E/DX2 ! ! A26 A(20,13,30) 113.8258 estimate D2E/DX2 ! ! A27 A(28,13,29) 108.7225 estimate D2E/DX2 ! ! A28 A(28,13,30) 107.1162 estimate D2E/DX2 ! ! A29 A(29,13,30) 106.9443 estimate D2E/DX2 ! ! A30 A(6,14,10) 109.0971 estimate D2E/DX2 ! ! A31 A(6,14,17) 104.4722 estimate D2E/DX2 ! ! A32 A(6,14,31) 106.3424 estimate D2E/DX2 ! ! A33 A(10,14,17) 121.2254 estimate D2E/DX2 ! ! A34 A(10,14,31) 110.9098 estimate D2E/DX2 ! ! A35 A(17,14,31) 103.7259 estimate D2E/DX2 ! ! A36 A(6,15,12) 112.1285 estimate D2E/DX2 ! ! A37 A(6,15,16) 102.7968 estimate D2E/DX2 ! ! A38 A(6,15,32) 109.0728 estimate D2E/DX2 ! ! A39 A(12,15,16) 114.1064 estimate D2E/DX2 ! ! A40 A(12,15,32) 108.1566 estimate D2E/DX2 ! ! A41 A(16,15,32) 110.4539 estimate D2E/DX2 ! ! A42 A(5,16,15) 111.7297 estimate D2E/DX2 ! ! A43 A(5,16,17) 113.4293 estimate D2E/DX2 ! ! A44 A(5,16,33) 107.3159 estimate D2E/DX2 ! ! A45 A(15,16,17) 104.9137 estimate D2E/DX2 ! ! A46 A(15,16,33) 110.5815 estimate D2E/DX2 ! ! A47 A(17,16,33) 108.8706 estimate D2E/DX2 ! ! A48 A(14,17,16) 103.6339 estimate D2E/DX2 ! ! A49 A(14,17,34) 111.5353 estimate D2E/DX2 ! ! A50 A(14,17,35) 113.8218 estimate D2E/DX2 ! ! A51 A(16,17,34) 112.0495 estimate D2E/DX2 ! ! A52 A(16,17,35) 109.7785 estimate D2E/DX2 ! ! A53 A(34,17,35) 106.1547 estimate D2E/DX2 ! ! A54 A(8,18,10) 125.3418 estimate D2E/DX2 ! ! A55 A(8,18,11) 113.7183 estimate D2E/DX2 ! ! A56 A(10,18,11) 120.9117 estimate D2E/DX2 ! ! A57 A(9,19,11) 116.2148 estimate D2E/DX2 ! ! A58 A(9,19,20) 122.9408 estimate D2E/DX2 ! ! A59 A(11,19,20) 120.8419 estimate D2E/DX2 ! ! A60 A(13,20,19) 122.0206 estimate D2E/DX2 ! ! A61 A(13,20,21) 122.6867 estimate D2E/DX2 ! ! A62 A(19,20,21) 115.2895 estimate D2E/DX2 ! ! A63 A(10,21,20) 123.7301 estimate D2E/DX2 ! ! A64 A(10,21,36) 119.6102 estimate D2E/DX2 ! ! A65 A(20,21,36) 116.6474 estimate D2E/DX2 ! ! D1 D(3,1,2,12) 177.433 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 56.9599 estimate D2E/DX2 ! ! D3 D(7,1,2,12) -62.7178 estimate D2E/DX2 ! ! D4 D(2,1,3,22) -66.5023 estimate D2E/DX2 ! ! D5 D(4,1,3,22) 54.5281 estimate D2E/DX2 ! ! D6 D(7,1,3,22) 172.0971 estimate D2E/DX2 ! ! D7 D(2,1,4,23) -167.4537 estimate D2E/DX2 ! ! D8 D(3,1,4,23) 70.5992 estimate D2E/DX2 ! ! D9 D(7,1,4,23) -46.5634 estimate D2E/DX2 ! ! D10 D(1,2,12,15) -176.9743 estimate D2E/DX2 ! ! D11 D(1,2,12,26) 62.6881 estimate D2E/DX2 ! ! D12 D(1,2,12,27) -56.552 estimate D2E/DX2 ! ! D13 D(24,5,16,15) -58.9978 estimate D2E/DX2 ! ! D14 D(24,5,16,17) -177.3348 estimate D2E/DX2 ! ! D15 D(24,5,16,33) 62.3782 estimate D2E/DX2 ! ! D16 D(15,6,14,10) -170.0256 estimate D2E/DX2 ! ! D17 D(15,6,14,17) -39.0349 estimate D2E/DX2 ! ! D18 D(15,6,14,31) 70.2977 estimate D2E/DX2 ! ! D19 D(14,6,15,12) 164.6143 estimate D2E/DX2 ! ! D20 D(14,6,15,16) 41.6237 estimate D2E/DX2 ! ! D21 D(14,6,15,32) -75.6152 estimate D2E/DX2 ! ! D22 D(18,10,14,6) 73.7049 estimate D2E/DX2 ! ! D23 D(18,10,14,17) -47.5708 estimate D2E/DX2 ! ! D24 D(18,10,14,31) -169.485 estimate D2E/DX2 ! ! D25 D(21,10,14,6) -102.5266 estimate D2E/DX2 ! ! D26 D(21,10,14,17) 136.1977 estimate D2E/DX2 ! ! D27 D(21,10,14,31) 14.2835 estimate D2E/DX2 ! ! D28 D(14,10,18,8) -4.7098 estimate D2E/DX2 ! ! D29 D(14,10,18,11) 177.3492 estimate D2E/DX2 ! ! D30 D(21,10,18,8) 171.6151 estimate D2E/DX2 ! ! D31 D(21,10,18,11) -6.3259 estimate D2E/DX2 ! ! D32 D(14,10,21,20) 178.3796 estimate D2E/DX2 ! ! D33 D(14,10,21,36) -0.3002 estimate D2E/DX2 ! ! D34 D(18,10,21,20) 1.9203 estimate D2E/DX2 ! ! D35 D(18,10,21,36) -176.7595 estimate D2E/DX2 ! ! D36 D(19,11,18,8) -170.784 estimate D2E/DX2 ! ! D37 D(19,11,18,10) 7.3816 estimate D2E/DX2 ! ! D38 D(25,11,18,8) 8.5315 estimate D2E/DX2 ! ! D39 D(25,11,18,10) -173.3029 estimate D2E/DX2 ! ! D40 D(18,11,19,9) 175.7613 estimate D2E/DX2 ! ! D41 D(18,11,19,20) -3.6779 estimate D2E/DX2 ! ! D42 D(25,11,19,9) -3.5567 estimate D2E/DX2 ! ! D43 D(25,11,19,20) 177.0042 estimate D2E/DX2 ! ! D44 D(2,12,15,6) 61.4392 estimate D2E/DX2 ! ! D45 D(2,12,15,16) 177.7923 estimate D2E/DX2 ! ! D46 D(2,12,15,32) -58.8651 estimate D2E/DX2 ! ! D47 D(26,12,15,6) -176.8672 estimate D2E/DX2 ! ! D48 D(26,12,15,16) -60.514 estimate D2E/DX2 ! ! D49 D(26,12,15,32) 62.8286 estimate D2E/DX2 ! ! D50 D(27,12,15,6) -60.3854 estimate D2E/DX2 ! ! D51 D(27,12,15,16) 55.9678 estimate D2E/DX2 ! ! D52 D(27,12,15,32) 179.3103 estimate D2E/DX2 ! ! D53 D(28,13,20,19) 58.7235 estimate D2E/DX2 ! ! D54 D(28,13,20,21) -121.9583 estimate D2E/DX2 ! ! D55 D(29,13,20,19) -61.0451 estimate D2E/DX2 ! ! D56 D(29,13,20,21) 118.2731 estimate D2E/DX2 ! ! D57 D(30,13,20,19) 179.0958 estimate D2E/DX2 ! ! D58 D(30,13,20,21) -1.586 estimate D2E/DX2 ! ! D59 D(6,14,17,16) 19.4915 estimate D2E/DX2 ! ! D60 D(6,14,17,34) 140.222 estimate D2E/DX2 ! ! D61 D(6,14,17,35) -99.6988 estimate D2E/DX2 ! ! D62 D(10,14,17,16) 142.9683 estimate D2E/DX2 ! ! D63 D(10,14,17,34) -96.3012 estimate D2E/DX2 ! ! D64 D(10,14,17,35) 23.778 estimate D2E/DX2 ! ! D65 D(31,14,17,16) -91.7428 estimate D2E/DX2 ! ! D66 D(31,14,17,34) 28.9877 estimate D2E/DX2 ! ! D67 D(31,14,17,35) 149.0669 estimate D2E/DX2 ! ! D68 D(6,15,16,5) -150.4267 estimate D2E/DX2 ! ! D69 D(6,15,16,17) -27.1213 estimate D2E/DX2 ! ! D70 D(6,15,16,33) 90.107 estimate D2E/DX2 ! ! D71 D(12,15,16,5) 87.9172 estimate D2E/DX2 ! ! D72 D(12,15,16,17) -148.7773 estimate D2E/DX2 ! ! D73 D(12,15,16,33) -31.549 estimate D2E/DX2 ! ! D74 D(32,15,16,5) -34.1725 estimate D2E/DX2 ! ! D75 D(32,15,16,17) 89.133 estimate D2E/DX2 ! ! D76 D(32,15,16,33) -153.6387 estimate D2E/DX2 ! ! D77 D(5,16,17,14) 126.825 estimate D2E/DX2 ! ! D78 D(5,16,17,34) 6.4427 estimate D2E/DX2 ! ! D79 D(5,16,17,35) -111.2452 estimate D2E/DX2 ! ! D80 D(15,16,17,14) 4.6181 estimate D2E/DX2 ! ! D81 D(15,16,17,34) -115.7642 estimate D2E/DX2 ! ! D82 D(15,16,17,35) 126.5479 estimate D2E/DX2 ! ! D83 D(33,16,17,14) -113.7733 estimate D2E/DX2 ! ! D84 D(33,16,17,34) 125.8444 estimate D2E/DX2 ! ! D85 D(33,16,17,35) 8.1565 estimate D2E/DX2 ! ! D86 D(9,19,20,13) -0.7311 estimate D2E/DX2 ! ! D87 D(9,19,20,21) 179.9036 estimate D2E/DX2 ! ! D88 D(11,19,20,13) 178.6694 estimate D2E/DX2 ! ! D89 D(11,19,20,21) -0.696 estimate D2E/DX2 ! ! D90 D(13,20,21,10) -177.8796 estimate D2E/DX2 ! ! D91 D(13,20,21,36) 0.8362 estimate D2E/DX2 ! ! D92 D(19,20,21,10) 1.481 estimate D2E/DX2 ! ! D93 D(19,20,21,36) -179.8032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 205 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.459288 0.000000 3 O 1.440750 2.393648 0.000000 4 O 1.443256 2.374031 2.345045 0.000000 5 O 5.720188 4.478537 6.827182 6.236926 0.000000 6 O 4.284217 2.923915 4.953508 4.639234 3.555437 7 O 1.440908 2.383398 2.329760 2.341219 5.844876 8 O 6.581450 5.522076 7.338347 6.286039 5.190442 9 O 9.400719 8.413481 9.586874 9.241757 8.714737 10 N 6.479471 5.196206 6.972571 6.654255 4.883470 11 N 7.861088 6.800393 8.306304 7.663235 6.776863 12 C 2.507677 1.341653 3.688589 2.999527 3.306185 13 C 9.026183 7.925098 8.983755 9.295137 8.312736 14 C 5.697597 4.300117 6.340057 6.053742 3.533255 15 C 3.832586 2.413398 4.751417 4.385680 2.461356 16 C 5.094185 3.784049 6.172334 5.430090 1.425505 17 C 6.175536 4.793172 7.083494 6.454115 2.483188 18 C 6.859118 5.710578 7.432794 6.749303 5.485191 19 C 8.415445 7.346438 8.671075 8.347422 7.521490 20 C 8.115352 6.968260 8.265223 8.281373 7.168038 21 C 7.156146 5.903654 7.413638 7.450362 5.879841 22 H 2.033727 2.727586 0.879855 2.602404 7.175611 23 H 2.038815 3.190356 2.703257 0.879179 6.969507 24 H 5.207779 4.116574 6.385754 5.754171 0.980868 25 H 8.326998 7.344909 8.824019 7.979712 7.292963 26 H 2.836794 2.000493 4.108491 3.439103 3.051237 27 H 2.798958 2.001548 4.065954 2.723627 3.706229 28 H 10.039257 8.902308 10.046486 10.277770 8.925370 29 H 9.057378 8.087441 8.884439 9.259100 8.994562 30 H 8.933065 7.802280 8.822316 9.368294 8.172383 31 H 5.989353 4.551680 6.509112 6.573847 3.612212 32 H 4.084764 2.668208 4.819563 4.936691 2.569367 33 H 5.096680 3.968160 6.309115 5.159982 2.039570 34 H 7.005585 5.587891 7.880794 7.406555 2.541640 35 H 6.709527 5.416705 7.681478 6.767957 3.144658 36 H 7.137135 5.853850 7.304346 7.617743 5.836027 6 7 8 9 10 6 O 0.000000 7 O 5.256734 0.000000 8 O 3.128880 7.635319 0.000000 9 O 5.950395 10.704238 4.260120 0.000000 10 N 2.331041 7.555027 2.279256 3.912098 0.000000 11 N 4.220733 9.070711 2.121993 2.148704 2.306372 12 C 2.471156 3.054771 4.849091 8.239588 4.761463 13 C 5.555306 10.260093 5.373366 2.823998 3.720387 14 C 1.435280 6.595355 2.837679 5.338240 1.426265 15 C 1.431923 4.458937 4.116762 7.332401 3.569649 16 C 2.329164 5.543038 3.847235 7.478195 3.702883 17 C 2.362608 6.835288 3.055284 6.290713 2.595719 18 C 3.026682 7.985953 1.223752 3.364519 1.341151 19 C 4.779043 9.674256 3.339984 1.222576 2.692650 20 C 4.404618 9.336972 3.919309 2.285956 2.379595 21 C 3.232759 8.285924 3.445092 3.455069 1.343922 22 H 4.876183 3.153244 7.098139 9.029928 6.701384 23 H 5.510799 2.559248 7.013109 9.951438 7.494974 24 H 3.887549 5.137382 5.729738 9.384781 5.548784 25 H 4.886268 9.534153 2.284884 2.317879 3.146006 26 H 3.383568 2.832440 5.694264 9.235598 5.632200 27 H 2.704655 3.451636 4.353823 8.001512 4.774661 28 H 6.397260 11.257839 5.871844 2.825744 4.362708 29 H 5.962621 10.359172 5.770658 2.857541 4.325483 30 H 5.558449 10.101917 5.929071 3.898016 3.978560 31 H 2.040100 6.799914 3.900494 5.827861 2.089937 32 H 2.069575 4.564346 4.992709 7.815481 4.003899 33 H 2.839728 5.519957 3.670243 7.678682 4.163123 34 H 3.237658 7.563462 3.932398 6.736153 3.169215 35 H 2.987309 7.409053 2.474087 6.019948 2.778451 36 H 3.369634 8.202037 4.282011 4.273201 2.030459 11 12 13 14 15 11 N 0.000000 12 C 6.410424 0.000000 13 C 3.677967 7.953407 0.000000 14 C 3.630110 3.698506 4.859937 0.000000 15 C 5.514727 1.545597 6.854514 2.311161 0.000000 16 C 5.493492 2.595253 7.291991 2.433532 1.547025 17 C 4.375620 3.801368 6.140231 1.551950 2.450845 18 C 1.309865 5.202905 4.164228 2.434419 4.248977 19 C 1.307615 7.121550 2.481388 4.118598 6.146677 20 C 2.335834 6.842057 1.458515 3.667233 5.742189 21 C 2.628990 5.695870 2.468965 2.395657 4.490057 22 H 7.886103 4.022409 8.453557 6.237987 4.931454 23 H 8.401027 3.795762 10.086880 6.919454 5.229138 24 H 7.419777 2.951982 8.993340 4.183589 2.574657 25 H 0.937091 6.907042 4.420515 4.375221 6.122209 26 H 7.355758 1.095000 8.891649 4.437080 2.146856 27 H 6.089352 1.094855 8.095571 3.904599 2.146913 28 H 4.023540 8.840788 1.091293 5.544148 7.671382 29 H 4.015894 8.258934 1.092045 5.491350 7.315414 30 H 4.482332 7.893475 1.092793 4.869217 6.747194 31 H 4.389057 4.080698 4.801598 1.101162 2.595344 32 H 6.152823 2.156789 6.938850 2.678923 1.097873 33 H 5.587928 2.673243 7.863190 3.119795 2.186973 34 H 4.978431 4.609216 6.347220 2.202063 3.180008 35 H 3.996026 4.363941 6.345696 2.228695 3.234123 36 H 3.625471 5.737407 2.611001 2.569927 4.473238 16 17 18 19 20 16 C 0.000000 17 C 1.543983 0.000000 18 C 4.186447 3.130598 0.000000 19 C 6.298672 5.116358 2.287385 0.000000 20 C 6.058095 4.886201 2.706736 1.377957 0.000000 21 C 4.824654 3.708140 2.289795 2.308281 1.354517 22 H 6.382775 7.131734 7.118039 8.177563 7.792407 23 H 6.214848 7.277761 7.528192 9.101512 9.083526 24 H 1.927609 3.292829 6.111820 8.193191 7.850674 25 H 5.993753 4.927898 1.947835 1.942280 3.177597 26 H 2.814541 4.252265 6.107036 8.095712 7.787265 27 H 2.779132 3.893947 4.927003 6.945201 6.880167 28 H 7.948383 6.672103 4.676721 2.785353 2.102128 29 H 7.896628 6.856005 4.623301 2.794515 2.097667 30 H 7.275599 6.192063 4.716968 3.408780 2.146895 31 H 2.869396 2.105254 3.332783 4.615770 3.855514 32 H 2.187615 2.942358 4.926519 6.610738 5.990420 33 H 1.094856 2.162423 4.315185 6.561311 6.537273 34 H 2.201398 1.093169 3.846423 5.578265 5.216973 35 H 2.171329 1.091153 2.831331 4.930950 4.990138 36 H 4.941621 3.928127 3.197948 3.205900 2.009648 21 22 23 24 25 21 C 0.000000 22 H 7.050443 0.000000 23 H 8.292605 2.988554 0.000000 24 H 6.557338 6.833800 6.425491 0.000000 25 H 3.565156 8.398105 8.665567 7.913416 0.000000 26 H 6.583635 4.623798 4.100581 2.405516 7.838869 27 H 5.843991 4.308257 3.471136 3.402987 6.454847 28 H 3.189873 9.526278 11.072422 9.671277 4.649817 29 H 3.165450 8.270806 10.004647 9.606143 4.665069 30 H 2.635362 8.331747 10.179151 8.839494 5.304391 31 H 2.503674 6.439886 7.451672 4.286918 5.213894 32 H 4.676920 5.052615 5.769022 2.669664 6.852521 33 H 5.413277 6.530426 5.873842 2.256084 5.934293 34 H 4.038283 7.962327 8.234192 3.494604 5.561540 35 H 4.010008 7.691089 7.549535 3.906168 4.372226 36 H 0.996566 6.975866 8.475394 6.499041 4.561600 26 27 28 29 30 26 H 0.000000 27 H 1.775162 0.000000 28 H 9.754639 8.950161 0.000000 29 H 9.251781 8.357912 1.774413 0.000000 30 H 8.775323 8.181685 1.757009 1.755665 0.000000 31 H 4.701745 4.537960 5.485448 5.511423 4.569836 32 H 2.470465 3.045627 7.767049 7.439830 6.658164 33 H 2.855990 2.440553 8.504612 8.406313 7.971361 34 H 4.909309 4.837666 6.770632 7.181860 6.294866 35 H 4.839842 4.187266 6.781636 7.042687 6.570829 36 H 6.561217 6.066130 3.379324 3.350059 2.346104 31 32 33 34 35 31 H 0.000000 32 H 2.487278 0.000000 33 H 3.787299 3.059406 0.000000 34 H 2.275821 3.359315 2.942511 0.000000 35 H 3.008778 3.915008 2.272083 1.746251 0.000000 36 H 2.241237 4.421385 5.687474 4.101746 4.455220 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.039387 -1.258528 0.016436 2 8 0 2.906931 -0.439035 -0.402489 3 8 0 4.102414 -2.485849 -0.735542 4 8 0 3.918113 -1.577815 1.418697 5 8 0 1.339967 3.754303 -0.536025 6 8 0 0.114130 0.423426 -0.326940 7 8 0 5.277912 -0.550710 -0.186703 8 8 0 -1.929134 0.646528 2.032125 9 8 0 -5.308876 -1.691046 0.908864 10 7 0 -2.214356 0.420558 -0.217896 11 7 0 -3.654676 -0.404442 1.383417 12 6 0 2.524740 0.737521 0.116816 13 6 0 -4.776801 -1.715801 -1.864446 14 6 0 -1.072916 1.174646 -0.621250 15 6 0 1.232994 1.295308 -0.522823 16 6 0 0.743857 2.625228 0.097936 17 6 0 -0.793609 2.585483 -0.038091 18 6 0 -2.568154 0.254217 1.065009 19 6 0 -4.360126 -1.044994 0.487934 20 6 0 -4.025334 -0.988826 -0.847553 21 6 0 -2.946308 -0.224795 -1.141960 22 1 0 3.474208 -3.095649 -0.648096 23 1 0 4.594058 -1.923073 1.862374 24 1 0 2.305493 3.633353 -0.412605 25 1 0 -3.931182 -0.426689 2.278508 26 1 0 3.313353 1.483438 -0.027134 27 1 0 2.342700 0.632277 1.191289 28 1 0 -5.822819 -1.404874 -1.854973 29 1 0 -4.728105 -2.788351 -1.664882 30 1 0 -4.405273 -1.563772 -2.880837 31 1 0 -1.074378 1.337664 -1.710278 32 1 0 1.409190 1.416459 -1.599672 33 1 0 1.004244 2.672834 1.160312 34 1 0 -1.167797 3.373358 -0.697072 35 1 0 -1.255018 2.759270 0.935313 36 1 0 -2.687971 -0.167470 -2.102750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4570724 0.1314258 0.1153642 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1977.9945094461 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.66238123 A.U. after 16 cycles Convg = 0.6058D-08 -V/T = 2.0053 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20381 -19.19724 -19.19515 -19.18767 -19.17165 Alpha occ. eigenvalues -- -19.16343 -19.11553 -19.10437 -19.04226 -14.42444 Alpha occ. eigenvalues -- -14.38401 -10.33100 -10.30988 -10.28162 -10.27072 Alpha occ. eigenvalues -- -10.25926 -10.25898 -10.25572 -10.20708 -10.20639 Alpha occ. eigenvalues -- -10.19396 -6.66538 -4.82915 -4.82837 -4.82486 Alpha occ. eigenvalues -- -1.18539 -1.11704 -1.11180 -1.10619 -1.07117 Alpha occ. eigenvalues -- -1.04286 -1.03361 -1.00430 -0.95401 -0.92870 Alpha occ. eigenvalues -- -0.84247 -0.80429 -0.79324 -0.74867 -0.73538 Alpha occ. eigenvalues -- -0.70833 -0.68941 -0.66426 -0.65614 -0.63322 Alpha occ. eigenvalues -- -0.61484 -0.60033 -0.58404 -0.57974 -0.55539 Alpha occ. eigenvalues -- -0.53581 -0.52752 -0.51169 -0.50168 -0.48566 Alpha occ. eigenvalues -- -0.48176 -0.47629 -0.46278 -0.45419 -0.43913 Alpha occ. eigenvalues -- -0.43488 -0.43224 -0.42575 -0.42113 -0.41762 Alpha occ. eigenvalues -- -0.41191 -0.39906 -0.38613 -0.38253 -0.37969 Alpha occ. eigenvalues -- -0.37281 -0.36895 -0.36122 -0.35558 -0.33523 Alpha occ. eigenvalues -- -0.31918 -0.29231 -0.28109 -0.27455 -0.27316 Alpha occ. eigenvalues -- -0.25191 -0.24764 -0.24474 -0.24329 Alpha virt. eigenvalues -- -0.04225 0.01162 0.04013 0.05061 0.06413 Alpha virt. eigenvalues -- 0.08574 0.08799 0.09814 0.10565 0.11067 Alpha virt. eigenvalues -- 0.12056 0.12409 0.12689 0.13622 0.14281 Alpha virt. eigenvalues -- 0.15025 0.15145 0.17031 0.17962 0.18926 Alpha virt. eigenvalues -- 0.19081 0.19359 0.20487 0.22033 0.22490 Alpha virt. eigenvalues -- 0.23438 0.23893 0.24431 0.25376 0.26337 Alpha virt. eigenvalues -- 0.27793 0.28277 0.29383 0.30553 0.32497 Alpha virt. eigenvalues -- 0.33523 0.34434 0.34995 0.36867 0.37901 Alpha virt. eigenvalues -- 0.39807 0.41592 0.44477 0.45252 0.48244 Alpha virt. eigenvalues -- 0.50368 0.50879 0.52435 0.53052 0.53266 Alpha virt. eigenvalues -- 0.54520 0.56083 0.56768 0.57188 0.57598 Alpha virt. eigenvalues -- 0.58069 0.59661 0.60600 0.61664 0.61957 Alpha virt. eigenvalues -- 0.62857 0.63419 0.65103 0.68034 0.69404 Alpha virt. eigenvalues -- 0.69626 0.70855 0.71241 0.72079 0.74325 Alpha virt. eigenvalues -- 0.76228 0.76661 0.77424 0.77664 0.78251 Alpha virt. eigenvalues -- 0.80010 0.81228 0.81594 0.82441 0.82905 Alpha virt. eigenvalues -- 0.83296 0.84229 0.84488 0.85732 0.86961 Alpha virt. eigenvalues -- 0.87549 0.88186 0.88378 0.88840 0.89663 Alpha virt. eigenvalues -- 0.90421 0.91159 0.91652 0.93824 0.94030 Alpha virt. eigenvalues -- 0.94916 0.96161 0.96951 0.98518 0.99093 Alpha virt. eigenvalues -- 0.99666 1.00377 1.01826 1.02914 1.04531 Alpha virt. eigenvalues -- 1.05018 1.05375 1.06121 1.07598 1.09086 Alpha virt. eigenvalues -- 1.09765 1.11221 1.12863 1.13264 1.15026 Alpha virt. eigenvalues -- 1.16299 1.16805 1.17903 1.18895 1.19536 Alpha virt. eigenvalues -- 1.22431 1.22652 1.24987 1.25650 1.27586 Alpha virt. eigenvalues -- 1.28494 1.30294 1.32096 1.32692 1.34068 Alpha virt. eigenvalues -- 1.34884 1.36403 1.37400 1.37587 1.39530 Alpha virt. eigenvalues -- 1.40518 1.41258 1.42814 1.43741 1.44309 Alpha virt. eigenvalues -- 1.47858 1.51608 1.53658 1.54833 1.57259 Alpha virt. eigenvalues -- 1.58407 1.60609 1.62777 1.65049 1.66837 Alpha virt. eigenvalues -- 1.67819 1.68581 1.69672 1.71323 1.72747 Alpha virt. eigenvalues -- 1.75534 1.75976 1.78849 1.80250 1.80582 Alpha virt. eigenvalues -- 1.80923 1.81610 1.82811 1.84281 1.85213 Alpha virt. eigenvalues -- 1.85859 1.86095 1.87365 1.88095 1.88358 Alpha virt. eigenvalues -- 1.89660 1.90780 1.91588 1.92662 1.93945 Alpha virt. eigenvalues -- 1.93984 1.95502 1.97097 1.99481 2.00511 Alpha virt. eigenvalues -- 2.01295 2.01918 2.03299 2.04684 2.06121 Alpha virt. eigenvalues -- 2.07636 2.09232 2.10708 2.12478 2.12673 Alpha virt. eigenvalues -- 2.14843 2.17881 2.18913 2.22412 2.23601 Alpha virt. eigenvalues -- 2.25333 2.26092 2.28075 2.28400 2.29497 Alpha virt. eigenvalues -- 2.31559 2.32523 2.34625 2.35834 2.36290 Alpha virt. eigenvalues -- 2.38204 2.38777 2.41144 2.42693 2.45007 Alpha virt. eigenvalues -- 2.45564 2.46371 2.47495 2.50368 2.51265 Alpha virt. eigenvalues -- 2.53098 2.53735 2.58184 2.60660 2.63002 Alpha virt. eigenvalues -- 2.64904 2.68548 2.69541 2.71333 2.72288 Alpha virt. eigenvalues -- 2.74709 2.76745 2.77501 2.78743 2.79790 Alpha virt. eigenvalues -- 2.82429 2.87946 2.90530 2.91892 2.92685 Alpha virt. eigenvalues -- 2.93119 2.94209 2.99809 3.01376 3.03769 Alpha virt. eigenvalues -- 3.07409 3.22640 3.34217 3.43452 3.60977 Alpha virt. eigenvalues -- 3.69747 3.78310 3.82971 3.99361 4.00646 Alpha virt. eigenvalues -- 4.01348 4.03717 4.08246 4.14240 4.17918 Alpha virt. eigenvalues -- 4.20951 4.23688 4.30422 4.37782 4.44043 Alpha virt. eigenvalues -- 4.44857 4.57886 4.65919 4.72094 4.75991 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.804366 2 O -0.368725 3 O -0.477712 4 O -0.526286 5 O -0.627763 6 O -0.501817 7 O -0.587698 8 O -0.543237 9 O -0.533313 10 N -0.495614 11 N -0.603173 12 C -0.052248 13 C -0.517926 14 C 0.280862 15 C 0.105217 16 C 0.109088 17 C -0.339885 18 C 0.774079 19 C 0.554589 20 C 0.057072 21 C 0.057239 22 H 0.429060 23 H 0.448375 24 H 0.396788 25 H 0.349788 26 H 0.159303 27 H 0.169500 28 H 0.180597 29 H 0.180145 30 H 0.146673 31 H 0.149264 32 H 0.144045 33 H 0.147101 34 H 0.168295 35 H 0.199973 36 H 0.163974 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.804366 2 O -0.368725 3 O -0.048652 4 O -0.077910 5 O -0.230975 6 O -0.501817 7 O -0.587698 8 O -0.543237 9 O -0.533313 10 N -0.495614 11 N -0.253384 12 C 0.276556 13 C -0.010512 14 C 0.430127 15 C 0.249263 16 C 0.256190 17 C 0.028382 18 C 0.774079 19 C 0.554589 20 C 0.057072 21 C 0.221213 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 9082.2697 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1592 Y= -0.7862 Z= -1.3228 Tot= 1.9266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.191160558 RMS 0.031209329 Step number 1 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00286 0.00989 0.01315 0.01344 Eigenvalues --- 0.01354 0.01987 0.02045 0.02464 0.02495 Eigenvalues --- 0.02515 0.02584 0.02632 0.02672 0.02830 Eigenvalues --- 0.02899 0.02904 0.03291 0.04151 0.04422 Eigenvalues --- 0.04611 0.04918 0.05033 0.05243 0.05274 Eigenvalues --- 0.05486 0.05519 0.05565 0.06077 0.06232 Eigenvalues --- 0.06883 0.07306 0.07674 0.07895 0.08474 Eigenvalues --- 0.09109 0.11815 0.12567 0.13019 0.14100 Eigenvalues --- 0.15018 0.15301 0.15753 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16677 0.19550 0.20675 0.22123 Eigenvalues --- 0.22540 0.22684 0.22959 0.23903 0.24943 Eigenvalues --- 0.24952 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.25956 0.27080 0.27784 0.28029 0.33554 Eigenvalues --- 0.33918 0.34241 0.34257 0.34258 0.34449 Eigenvalues --- 0.34492 0.34577 0.34664 0.34680 0.37151 Eigenvalues --- 0.37976 0.38361 0.41531 0.41642 0.47004 Eigenvalues --- 0.48297 0.50458 0.51217 0.54004 0.56042 Eigenvalues --- 0.56836 0.60708 0.62017 0.64052 0.77011 Eigenvalues --- 0.77237 0.91909 0.93740 0.94251 0.99015 Eigenvalues --- 1.00116 1.001911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.281D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.409D-01. Angle between NR and scaled steps= 51.02 degrees. Angle between quadratic step and forces= 11.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03813811 RMS(Int)= 0.00038788 Iteration 2 RMS(Cart)= 0.00089676 RMS(Int)= 0.00008643 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00008642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75766 0.14701 0.00000 0.08856 0.08856 2.84621 R2 2.72262 0.19052 0.00000 0.10932 0.10932 2.83194 R3 2.72736 0.19116 0.00000 0.11043 0.11043 2.83779 R4 2.72292 0.07236 0.00000 0.04153 0.04153 2.76446 R5 2.53536 0.06289 0.00000 0.04803 0.04803 2.58339 R6 1.66269 0.12111 0.00000 0.08015 0.08015 1.74284 R7 1.66141 0.11573 0.00000 0.07647 0.07647 1.73788 R8 2.69381 0.00316 0.00000 0.00273 0.00273 2.69654 R9 1.85357 -0.00985 0.00000 -0.00786 -0.00786 1.84571 R10 2.71229 -0.00279 0.00000 -0.00266 -0.00265 2.70964 R11 2.70594 -0.00653 0.00000 -0.00571 -0.00570 2.70024 R12 2.31256 0.02659 0.00000 0.01584 0.01584 2.32840 R13 2.31033 0.03711 0.00000 0.02205 0.02205 2.33238 R14 2.69525 0.00835 0.00000 0.00722 0.00722 2.70247 R15 2.53441 0.04865 0.00000 0.03723 0.03724 2.57165 R16 2.53965 0.05049 0.00000 0.03734 0.03726 2.57691 R17 2.47529 0.08446 0.00000 0.06228 0.06236 2.53764 R18 2.47104 0.09581 0.00000 0.07012 0.07019 2.54122 R19 1.77084 0.08366 0.00000 0.06206 0.06206 1.83290 R20 2.92075 -0.01482 0.00000 -0.01451 -0.01451 2.90625 R21 2.06925 0.00352 0.00000 0.00325 0.00325 2.07250 R22 2.06898 0.00293 0.00000 0.00271 0.00271 2.07168 R23 2.75619 0.02694 0.00000 0.02422 0.02422 2.78041 R24 2.06224 0.00329 0.00000 0.00303 0.00303 2.06527 R25 2.06367 0.00303 0.00000 0.00279 0.00279 2.06646 R26 2.06508 0.00157 0.00000 0.00145 0.00145 2.06653 R27 2.93276 -0.00193 0.00000 -0.00180 -0.00180 2.93096 R28 2.08090 -0.00128 0.00000 -0.00119 -0.00119 2.07970 R29 2.92345 0.00028 0.00000 0.00024 0.00023 2.92368 R30 2.07468 0.00327 0.00000 0.00302 0.00302 2.07770 R31 2.91770 -0.00646 0.00000 -0.00613 -0.00614 2.91156 R32 2.06898 0.00307 0.00000 0.00283 0.00283 2.07181 R33 2.06579 0.00101 0.00000 0.00093 0.00093 2.06672 R34 2.06198 -0.00078 0.00000 -0.00072 -0.00072 2.06127 R35 2.60396 0.06922 0.00000 0.05602 0.05601 2.65997 R36 2.55967 0.01361 0.00000 0.00914 0.00906 2.56872 R37 1.88324 0.07971 0.00000 0.06513 0.06513 1.94837 A1 1.94174 -0.02545 0.00000 -0.02832 -0.02864 1.91310 A2 1.91553 -0.02577 0.00000 -0.02848 -0.02880 1.88674 A3 1.92912 0.01580 0.00000 0.01745 0.01769 1.94681 A4 1.89899 0.00429 0.00000 0.00300 0.00230 1.90128 A5 1.88313 0.01368 0.00000 0.01614 0.01609 1.89921 A6 1.89428 0.01906 0.00000 0.02200 0.02196 1.91625 A7 2.21732 0.00263 0.00000 0.00265 0.00265 2.21997 A8 2.10284 0.01062 0.00000 0.01178 0.01178 2.11462 A9 2.10899 -0.00358 0.00000 -0.00397 -0.00397 2.10502 A10 1.83176 0.00893 0.00000 0.00991 0.00991 1.84167 A11 1.87496 -0.01171 0.00000 -0.01270 -0.01269 1.86227 A12 2.14983 -0.02047 0.00000 -0.01975 -0.01972 2.13012 A13 2.08899 -0.00280 0.00000 -0.00193 -0.00190 2.08709 A14 2.04260 0.02325 0.00000 0.02165 0.02159 2.06419 A15 2.12629 0.02225 0.00000 0.02660 0.02675 2.15303 A16 2.08161 -0.01385 0.00000 -0.01632 -0.01640 2.06521 A17 2.07523 -0.00841 0.00000 -0.01029 -0.01036 2.06487 A18 1.97618 -0.00997 0.00000 -0.01039 -0.01039 1.96579 A19 1.91913 0.00143 0.00000 0.00115 0.00115 1.92028 A20 1.92082 0.00437 0.00000 0.00477 0.00478 1.92560 A21 1.87724 0.00290 0.00000 0.00293 0.00292 1.88016 A22 1.87745 0.00309 0.00000 0.00333 0.00334 1.88079 A23 1.89045 -0.00159 0.00000 -0.00155 -0.00156 1.88890 A24 1.92387 0.00408 0.00000 0.00449 0.00449 1.92837 A25 1.91681 0.00449 0.00000 0.00495 0.00496 1.92177 A26 1.98664 -0.00741 0.00000 -0.00815 -0.00814 1.97849 A27 1.89757 -0.00583 0.00000 -0.00660 -0.00661 1.89096 A28 1.86953 0.00224 0.00000 0.00254 0.00255 1.87208 A29 1.86653 0.00216 0.00000 0.00247 0.00248 1.86901 A30 1.90410 -0.00056 0.00000 -0.00049 -0.00046 1.90364 A31 1.82338 0.00672 0.00000 0.00714 0.00712 1.83051 A32 1.85603 0.00143 0.00000 0.00209 0.00202 1.85804 A33 2.11578 -0.00947 0.00000 -0.01044 -0.01044 2.10534 A34 1.93574 -0.00546 0.00000 -0.00708 -0.00706 1.92868 A35 1.81036 0.00923 0.00000 0.01100 0.01096 1.82132 A36 1.95701 -0.00789 0.00000 -0.00875 -0.00874 1.94827 A37 1.79414 0.00821 0.00000 0.00885 0.00885 1.80299 A38 1.90368 0.00067 0.00000 0.00095 0.00096 1.90464 A39 1.99153 -0.00248 0.00000 -0.00251 -0.00250 1.98903 A40 1.88769 0.00481 0.00000 0.00530 0.00530 1.89299 A41 1.92778 -0.00342 0.00000 -0.00396 -0.00396 1.92382 A42 1.95005 0.00780 0.00000 0.00858 0.00856 1.95861 A43 1.97971 -0.00645 0.00000 -0.00744 -0.00741 1.97230 A44 1.87302 0.00272 0.00000 0.00373 0.00372 1.87674 A45 1.83109 -0.00473 0.00000 -0.00517 -0.00517 1.82592 A46 1.93001 -0.00221 0.00000 -0.00261 -0.00262 1.92739 A47 1.90015 0.00264 0.00000 0.00262 0.00261 1.90276 A48 1.80875 -0.00208 0.00000 -0.00205 -0.00205 1.80670 A49 1.94666 0.00147 0.00000 0.00140 0.00140 1.94805 A50 1.98656 -0.00294 0.00000 -0.00357 -0.00356 1.98300 A51 1.95563 -0.00201 0.00000 -0.00227 -0.00226 1.95337 A52 1.91600 0.00318 0.00000 0.00334 0.00333 1.91932 A53 1.85275 0.00224 0.00000 0.00297 0.00297 1.85572 A54 2.18763 -0.01548 0.00000 -0.01646 -0.01651 2.17112 A55 1.98476 0.05286 0.00000 0.05250 0.05246 2.03722 A56 2.11031 -0.03733 0.00000 -0.03597 -0.03588 2.07443 A57 2.02833 0.02867 0.00000 0.02815 0.02812 2.05645 A58 2.14572 0.00356 0.00000 0.00281 0.00278 2.14850 A59 2.10909 -0.03223 0.00000 -0.03096 -0.03089 2.07819 A60 2.12966 -0.01439 0.00000 -0.01347 -0.01342 2.11624 A61 2.14129 -0.00067 0.00000 0.00037 0.00042 2.14171 A62 2.01218 0.01506 0.00000 0.01310 0.01301 2.02519 A63 2.15950 0.00897 0.00000 0.00557 0.00542 2.16492 A64 2.08759 -0.01556 0.00000 -0.01507 -0.01500 2.07259 A65 2.03588 0.00661 0.00000 0.00953 0.00961 2.04549 D1 3.09679 -0.01189 0.00000 -0.01411 -0.01363 3.08316 D2 0.99414 0.01624 0.00000 0.01929 0.01882 1.01295 D3 -1.09463 -0.00087 0.00000 -0.00079 -0.00080 -1.09543 D4 -1.16068 0.01989 0.00000 0.02265 0.02251 -1.13818 D5 0.95169 -0.02544 0.00000 -0.02870 -0.02869 0.92300 D6 3.00366 0.00708 0.00000 0.00796 0.00810 3.01176 D7 -2.92262 -0.01805 0.00000 -0.02028 -0.02011 -2.94273 D8 1.23219 0.02671 0.00000 0.03054 0.03055 1.26274 D9 -0.81268 -0.00253 0.00000 -0.00256 -0.00273 -0.81542 D10 -3.08878 -0.00111 0.00000 -0.00146 -0.00145 -3.09024 D11 1.09411 0.00087 0.00000 0.00095 0.00095 1.09507 D12 -0.98702 -0.00077 0.00000 -0.00081 -0.00082 -0.98784 D13 -1.02971 -0.00391 0.00000 -0.00468 -0.00471 -1.03441 D14 -3.09508 0.00108 0.00000 0.00102 0.00102 -3.09405 D15 1.08870 -0.00012 0.00000 -0.00024 -0.00022 1.08849 D16 -2.96751 0.00480 0.00000 0.00543 0.00542 -2.96208 D17 -0.68129 -0.00270 0.00000 -0.00293 -0.00295 -0.68424 D18 1.22693 0.01075 0.00000 0.01291 0.01290 1.23982 D19 2.87306 0.00063 0.00000 0.00084 0.00083 2.87389 D20 0.72647 0.00265 0.00000 0.00295 0.00297 0.72944 D21 -1.31973 0.00212 0.00000 0.00259 0.00259 -1.31715 D22 1.28639 0.00196 0.00000 0.00215 0.00217 1.28856 D23 -0.83027 0.00038 0.00000 0.00066 0.00068 -0.82959 D24 -2.95807 0.00020 0.00000 0.00028 0.00026 -2.95781 D25 -1.78943 0.00160 0.00000 0.00185 0.00186 -1.78756 D26 2.37710 0.00003 0.00000 0.00037 0.00037 2.37747 D27 0.24929 -0.00016 0.00000 -0.00001 -0.00004 0.24925 D28 -0.08220 0.00375 0.00000 0.00477 0.00477 -0.07743 D29 3.09533 0.00109 0.00000 0.00113 0.00114 3.09646 D30 2.99525 0.00323 0.00000 0.00428 0.00427 2.99952 D31 -0.11041 0.00057 0.00000 0.00064 0.00064 -0.10977 D32 3.11331 0.00107 0.00000 0.00121 0.00120 3.11451 D33 -0.00524 -0.00033 0.00000 -0.00047 -0.00047 -0.00571 D34 0.03352 0.00230 0.00000 0.00242 0.00241 0.03592 D35 -3.08504 0.00090 0.00000 0.00073 0.00074 -3.08430 D36 -2.98074 -0.00226 0.00000 -0.00300 -0.00302 -2.98376 D37 0.12883 -0.00098 0.00000 -0.00087 -0.00084 0.12799 D38 0.14890 -0.00319 0.00000 -0.00419 -0.00420 0.14470 D39 -3.02471 -0.00192 0.00000 -0.00206 -0.00203 -3.02674 D40 3.06761 -0.00008 0.00000 0.00006 0.00007 3.06768 D41 -0.06419 -0.00084 0.00000 -0.00082 -0.00081 -0.06500 D42 -0.06208 0.00089 0.00000 0.00129 0.00129 -0.06078 D43 3.08931 0.00013 0.00000 0.00041 0.00041 3.08972 D44 1.07232 0.00046 0.00000 0.00098 0.00096 1.07328 D45 3.10306 0.00382 0.00000 0.00454 0.00455 3.10761 D46 -1.02739 0.00131 0.00000 0.00168 0.00168 -1.02571 D47 -3.08691 -0.00206 0.00000 -0.00214 -0.00215 -3.08906 D48 -1.05617 0.00130 0.00000 0.00143 0.00144 -1.05473 D49 1.09657 -0.00121 0.00000 -0.00143 -0.00143 1.09513 D50 -1.05392 -0.00085 0.00000 -0.00074 -0.00075 -1.05467 D51 0.97682 0.00251 0.00000 0.00283 0.00284 0.97966 D52 3.12956 0.00000 0.00000 -0.00004 -0.00003 3.12952 D53 1.02492 -0.00126 0.00000 -0.00147 -0.00146 1.02346 D54 -2.12857 -0.00044 0.00000 -0.00060 -0.00060 -2.12917 D55 -1.06544 0.00055 0.00000 0.00075 0.00074 -1.06469 D56 2.06425 0.00138 0.00000 0.00162 0.00161 2.06586 D57 3.12581 -0.00048 0.00000 -0.00051 -0.00051 3.12530 D58 -0.02768 0.00035 0.00000 0.00036 0.00036 -0.02732 D59 0.34019 0.00451 0.00000 0.00502 0.00504 0.34523 D60 2.44734 0.00161 0.00000 0.00180 0.00183 2.44916 D61 -1.74007 0.00352 0.00000 0.00416 0.00419 -1.73589 D62 2.49527 0.00304 0.00000 0.00335 0.00335 2.49862 D63 -1.68077 0.00015 0.00000 0.00013 0.00013 -1.68064 D64 0.41500 0.00206 0.00000 0.00249 0.00249 0.41750 D65 -1.60121 -0.00293 0.00000 -0.00394 -0.00398 -1.60520 D66 0.50593 -0.00582 0.00000 -0.00716 -0.00720 0.49873 D67 2.60171 -0.00391 0.00000 -0.00480 -0.00484 2.59687 D68 -2.62544 0.00221 0.00000 0.00299 0.00300 -2.62245 D69 -0.47336 -0.00423 0.00000 -0.00450 -0.00451 -0.47786 D70 1.57266 -0.00486 0.00000 -0.00560 -0.00559 1.56707 D71 1.53445 0.00773 0.00000 0.00915 0.00917 1.54361 D72 -2.59665 0.00130 0.00000 0.00167 0.00166 -2.59499 D73 -0.55063 0.00067 0.00000 0.00057 0.00058 -0.55006 D74 -0.59642 0.00582 0.00000 0.00703 0.00703 -0.58939 D75 1.55566 -0.00062 0.00000 -0.00046 -0.00047 1.55519 D76 -2.68150 -0.00125 0.00000 -0.00156 -0.00156 -2.68306 D77 2.21351 0.00150 0.00000 0.00146 0.00147 2.21499 D78 0.11245 0.00206 0.00000 0.00222 0.00222 0.11467 D79 -1.94160 -0.00154 0.00000 -0.00222 -0.00222 -1.94381 D80 0.08060 -0.00115 0.00000 -0.00128 -0.00129 0.07931 D81 -2.02047 -0.00060 0.00000 -0.00052 -0.00054 -2.02100 D82 2.20868 -0.00420 0.00000 -0.00496 -0.00498 2.20370 D83 -1.98572 0.00265 0.00000 0.00324 0.00324 -1.98248 D84 2.19640 0.00321 0.00000 0.00399 0.00399 2.20039 D85 0.14236 -0.00039 0.00000 -0.00045 -0.00045 0.14191 D86 -0.01276 -0.00044 0.00000 -0.00051 -0.00051 -0.01327 D87 3.13991 -0.00112 0.00000 -0.00126 -0.00125 3.13866 D88 3.11837 0.00050 0.00000 0.00055 0.00055 3.11892 D89 -0.01215 -0.00019 0.00000 -0.00020 -0.00019 -0.01234 D90 -3.10459 -0.00084 0.00000 -0.00123 -0.00124 -3.10582 D91 0.01459 0.00025 0.00000 0.00011 0.00011 0.01470 D92 0.02585 -0.00024 0.00000 -0.00057 -0.00058 0.02527 D93 -3.13816 0.00084 0.00000 0.00076 0.00077 -3.13739 Item Value Threshold Converged? Maximum Force 0.191161 0.002500 NO RMS Force 0.031209 0.001667 NO Maximum Displacement 0.210409 0.010000 NO RMS Displacement 0.038221 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.506150 0.000000 3 O 1.498597 2.455508 0.000000 4 O 1.501691 2.434969 2.441600 0.000000 5 O 5.790521 4.502709 6.914598 6.315359 0.000000 6 O 4.314471 2.910007 4.977957 4.651225 3.564190 7 O 1.462887 2.454937 2.408329 2.425465 5.950647 8 O 6.593194 5.492614 7.360078 6.255403 5.128403 9 O 9.484322 8.467041 9.632455 9.275775 8.771179 10 N 6.508486 5.183575 6.982160 6.652618 4.876185 11 N 7.909769 6.814125 8.336892 7.661330 6.784374 12 C 2.574268 1.367072 3.780027 3.068063 3.312212 13 C 9.063139 7.931636 8.968523 9.302056 8.335371 14 C 5.726129 4.282911 6.356400 6.064870 3.526255 15 C 3.884513 2.419120 4.811278 4.435025 2.469737 16 C 5.151604 3.795455 6.242635 5.483192 1.426948 17 C 6.221709 4.792056 7.129516 6.486473 2.475568 18 C 6.886032 5.699243 7.453132 6.730173 5.462581 19 C 8.484261 7.383469 8.705869 8.368712 7.563772 20 C 8.151498 6.970140 8.260429 8.283210 7.181514 21 C 7.186742 5.896593 7.408447 7.453493 5.888855 22 H 2.127584 2.802489 0.922269 2.711897 7.262370 23 H 2.123015 3.292573 2.826408 0.919646 7.093206 24 H 5.295239 4.159824 6.498366 5.858580 0.976706 25 H 8.397597 7.383978 8.883107 7.990739 7.318683 26 H 2.899635 2.024462 4.209285 3.520003 3.060061 27 H 2.864549 2.027818 4.162130 2.780642 3.714772 28 H 10.081019 8.911848 10.036179 10.289329 8.948136 29 H 9.099224 8.103484 8.870604 9.267187 9.026009 30 H 8.955628 7.794788 8.789614 9.368418 8.185738 31 H 6.014520 4.531931 6.513529 6.590527 3.616082 32 H 4.133334 2.670867 4.870880 4.994100 2.574716 33 H 5.154603 3.982809 6.388872 5.208668 2.044646 34 H 7.050988 5.585217 7.923147 7.443855 2.527884 35 H 6.757163 5.418009 7.731142 6.793916 3.140546 36 H 7.153371 5.831751 7.278226 7.621678 5.834975 6 7 8 9 10 6 O 0.000000 7 O 5.317667 0.000000 8 O 3.108165 7.666057 0.000000 9 O 6.017714 10.818492 4.393860 0.000000 10 N 2.332621 7.615632 2.294457 3.975837 0.000000 11 N 4.244144 9.148227 2.193069 2.209352 2.327895 12 C 2.454971 3.149079 4.793513 8.295972 4.745291 13 C 5.586975 10.328550 5.462536 2.853779 3.757491 14 C 1.433877 6.656190 2.823807 5.405806 1.430085 15 C 1.428907 4.542407 4.070760 7.393506 3.561517 16 C 2.335142 5.632782 3.788693 7.541151 3.698252 17 C 2.367238 6.914898 3.008292 6.349489 2.590504 18 C 3.027249 8.039667 1.232135 3.458793 1.360859 19 C 4.831886 9.774835 3.444542 1.234242 2.743954 20 C 4.426800 9.405100 3.994903 2.324263 2.404678 21 C 3.247780 8.349779 3.492624 3.501357 1.363641 22 H 4.888447 3.270850 7.109829 9.033829 6.685042 23 H 5.562081 2.665538 7.010701 10.003874 7.527233 24 H 3.904248 5.258297 5.675533 9.452352 5.548601 25 H 4.935386 9.631386 2.374210 2.393389 3.197236 26 H 3.373400 2.931461 5.634206 9.295012 5.620089 27 H 2.690876 3.539937 4.294241 8.058419 4.759082 28 H 6.431816 11.331507 5.969597 2.849969 4.403281 29 H 6.001664 10.430677 5.870716 2.883149 4.367152 30 H 5.579368 10.156203 5.999297 3.928726 4.006433 31 H 2.039930 6.860604 3.888486 5.880732 2.087807 32 H 2.068869 4.646360 4.953070 7.873556 3.996191 33 H 2.842565 5.607840 3.602193 7.742937 4.158241 34 H 3.242736 7.643744 3.891812 6.789423 3.165103 35 H 2.987675 7.490288 2.412527 6.069774 2.764843 36 H 3.381350 8.249010 4.342107 4.351832 2.067627 11 12 13 14 15 11 N 0.000000 12 C 6.416881 0.000000 13 C 3.727798 7.971341 0.000000 14 C 3.655337 3.676224 4.894232 0.000000 15 C 5.528990 1.537919 6.878477 2.296805 0.000000 16 C 5.505363 2.586815 7.320982 2.428269 1.547147 17 C 4.385847 3.786056 6.168167 1.550998 2.443498 18 C 1.342863 5.177101 4.240660 2.441796 4.234529 19 C 1.344758 7.160272 2.508992 4.173586 6.192748 20 C 2.372598 6.850360 1.471331 3.691622 5.756758 21 C 2.658091 5.695064 2.484779 2.414550 4.497229 22 H 7.886313 4.121927 8.394112 6.236488 4.989106 23 H 8.422325 3.906447 10.119879 6.969518 5.321207 24 H 7.437339 2.976707 9.022943 4.180802 2.593757 25 H 0.969931 6.934436 4.500253 4.427572 6.159920 26 H 7.364253 1.096719 8.912841 4.419501 2.143598 27 H 6.092521 1.096287 8.116397 3.886161 2.143754 28 H 4.076968 8.860410 1.092895 5.582032 7.696802 29 H 4.069742 8.287650 1.093521 5.530885 7.348592 30 H 4.525588 7.899868 1.093560 4.893400 6.760506 31 H 4.408264 4.064048 4.820257 1.100531 2.588019 32 H 6.169014 2.155200 6.958310 2.663578 1.099474 33 H 5.596363 2.663496 7.894562 3.116006 2.186300 34 H 4.987624 4.594261 6.371464 2.202591 3.172636 35 H 3.992118 4.349624 6.367771 2.225072 3.227208 36 H 3.689119 5.727684 2.645251 2.587951 4.470533 16 17 18 19 20 16 C 0.000000 17 C 1.540733 0.000000 18 C 4.165526 3.112908 0.000000 19 C 6.345928 5.160361 2.365942 0.000000 20 C 6.077118 4.903506 2.770334 1.407598 0.000000 21 C 4.837969 3.720872 2.338642 2.347059 1.359310 22 H 6.449924 7.165364 7.116391 8.173131 7.748010 23 H 6.310091 7.350436 7.537159 9.145167 9.112991 24 H 1.932864 3.287742 6.097147 8.245444 7.872069 25 H 6.024693 4.959466 1.995030 1.996547 3.245694 26 H 2.807747 4.240747 6.082190 8.138057 7.799205 27 H 2.774377 3.881855 4.894977 6.982326 6.890475 28 H 7.979667 6.703656 4.757537 2.809177 2.117746 29 H 7.933289 6.889402 4.704496 2.819259 2.113513 30 H 7.294462 6.210992 4.782549 3.437430 2.153276 31 H 2.874081 2.112600 3.342288 4.658895 3.865251 32 H 2.186032 2.933151 4.918911 6.655967 6.001696 33 H 1.096357 2.162609 4.286069 6.607330 6.558042 34 H 2.197281 1.093662 3.834133 5.618690 5.231055 35 H 2.170608 1.090775 2.794599 4.962939 5.000408 36 H 4.949993 3.941897 3.269149 3.279450 2.047411 21 22 23 24 25 21 C 0.000000 22 H 7.010600 0.000000 23 H 8.328161 3.124616 0.000000 24 H 6.572627 6.951549 6.575692 0.000000 25 H 3.627079 8.428821 8.694477 7.949067 0.000000 26 H 6.587349 4.737137 4.225983 2.431582 7.866515 27 H 5.845274 4.413201 3.567088 3.430929 6.475194 28 H 3.208871 9.471766 11.110091 9.699963 4.731578 29 H 3.185049 8.210136 10.034617 9.646840 4.747503 30 H 2.643351 8.255694 10.207892 8.857853 5.379347 31 H 2.508701 6.423860 7.509190 4.291204 5.262610 32 H 4.681127 5.101699 5.870969 2.682287 6.894450 33 H 5.427651 6.610148 5.962101 2.267217 5.957233 34 H 4.049129 7.991142 8.313462 3.479396 5.592035 35 H 4.015694 7.726892 7.613073 3.905793 4.385769 36 H 1.031032 6.917453 8.514409 6.501096 4.658045 26 27 28 29 30 26 H 0.000000 27 H 1.776715 0.000000 28 H 9.777377 8.973816 0.000000 29 H 9.283219 8.388905 1.772698 0.000000 30 H 8.785159 8.190943 1.760571 1.759084 0.000000 31 H 4.691464 4.525432 5.507231 5.534676 4.580330 32 H 2.471720 3.047247 7.786502 7.469209 6.667417 33 H 2.846751 2.432362 8.539658 8.444993 7.992049 34 H 4.897845 4.826660 6.797964 7.210901 6.311516 35 H 4.830283 4.174915 6.808951 7.069422 6.584280 36 H 6.553393 6.065089 3.415981 3.387306 2.360339 31 32 33 34 35 31 H 0.000000 32 H 2.476003 0.000000 33 H 3.792314 3.058892 0.000000 34 H 2.285769 3.347786 2.943001 0.000000 35 H 3.011569 3.906899 2.275280 1.748288 0.000000 36 H 2.233359 4.407378 5.701596 4.110184 4.470433 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.072918 -1.267209 0.022049 2 8 0 2.902867 -0.422023 -0.408220 3 8 0 4.090353 -2.541148 -0.766983 4 8 0 3.900112 -1.597341 1.476775 5 8 0 1.305522 3.784763 -0.568908 6 8 0 0.122159 0.431660 -0.324370 7 8 0 5.342731 -0.569546 -0.180141 8 8 0 -1.881937 0.723909 2.033358 9 8 0 -5.358013 -1.721473 0.918455 10 7 0 -2.207999 0.421883 -0.217641 11 7 0 -3.664963 -0.388730 1.406938 12 6 0 2.512014 0.777589 0.118134 13 6 0 -4.775516 -1.764448 -1.874913 14 6 0 -1.064914 1.174867 -0.631786 15 6 0 1.225203 1.316656 -0.528950 16 6 0 0.728413 2.650737 0.076932 17 6 0 -0.804948 2.594000 -0.062512 18 6 0 -2.548918 0.288933 1.093097 19 6 0 -4.395233 -1.068853 0.505543 20 6 0 -4.027680 -1.016367 -0.852206 21 6 0 -2.944617 -0.250044 -1.147923 22 1 0 3.414946 -3.163565 -0.683304 23 1 0 4.588658 -1.973393 1.956604 24 1 0 2.270467 3.689217 -0.451830 25 1 0 -3.953405 -0.396865 2.332952 26 1 0 3.299192 1.526815 -0.029535 27 1 0 2.329375 0.679756 1.194664 28 1 0 -5.825021 -1.459615 -1.880769 29 1 0 -4.729731 -2.836654 -1.664989 30 1 0 -4.389559 -1.618552 -2.887645 31 1 0 -1.070762 1.315597 -1.723266 32 1 0 1.399877 1.431107 -1.608410 33 1 0 0.988586 2.708481 1.140404 34 1 0 -1.183121 3.372015 -0.731672 35 1 0 -1.273859 2.768705 0.906710 36 1 0 -2.661862 -0.195806 -2.137941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4447325 0.1304564 0.1142477 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1957.2760929933 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.75998254 A.U. after 13 cycles Convg = 0.7942D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.103142786 RMS 0.016856718 Step number 2 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00286 0.00989 0.01315 0.01344 Eigenvalues --- 0.01354 0.01995 0.02050 0.02464 0.02493 Eigenvalues --- 0.02516 0.02585 0.02637 0.02679 0.02833 Eigenvalues --- 0.02899 0.02900 0.03327 0.04164 0.04469 Eigenvalues --- 0.04635 0.04972 0.05050 0.05269 0.05274 Eigenvalues --- 0.05487 0.05519 0.05584 0.06070 0.06189 Eigenvalues --- 0.06858 0.07334 0.07641 0.07885 0.08436 Eigenvalues --- 0.09066 0.11758 0.12547 0.13512 0.14064 Eigenvalues --- 0.14994 0.15338 0.15453 0.15909 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.16718 0.19499 0.20650 0.22087 Eigenvalues --- 0.22399 0.22529 0.23008 0.23975 0.24925 Eigenvalues --- 0.24949 0.24955 0.24998 0.24999 0.25580 Eigenvalues --- 0.25927 0.27091 0.27783 0.28018 0.33554 Eigenvalues --- 0.33918 0.34242 0.34257 0.34260 0.34449 Eigenvalues --- 0.34492 0.34578 0.34664 0.34679 0.37170 Eigenvalues --- 0.37945 0.38360 0.41505 0.41644 0.47235 Eigenvalues --- 0.48816 0.50448 0.51213 0.53888 0.56057 Eigenvalues --- 0.56486 0.60945 0.63609 0.64025 0.77124 Eigenvalues --- 0.77812 0.83348 0.93916 0.94327 0.96969 Eigenvalues --- 0.99715 1.009471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.18692 -1.18692 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.07649367 RMS(Int)= 0.00327980 Iteration 2 RMS(Cart)= 0.00602186 RMS(Int)= 0.00034252 Iteration 3 RMS(Cart)= 0.00002704 RMS(Int)= 0.00034230 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84621 0.08131 0.03868 0.00282 0.04151 2.88772 R2 2.83194 0.10023 0.04775 -0.00071 0.04704 2.87898 R3 2.83779 0.10314 0.04824 0.00136 0.04960 2.88739 R4 2.76446 0.03049 0.01814 -0.00636 0.01178 2.77624 R5 2.58339 0.03916 0.02098 0.00793 0.02891 2.61230 R6 1.74284 0.05482 0.03501 -0.01005 0.02496 1.76779 R7 1.73788 0.05313 0.03340 -0.00880 0.02461 1.76249 R8 2.69654 0.00112 0.00119 -0.00110 0.00010 2.69664 R9 1.84571 -0.00615 -0.00344 -0.00139 -0.00483 1.84088 R10 2.70964 -0.00193 -0.00116 -0.00231 -0.00346 2.70618 R11 2.70024 -0.00449 -0.00249 -0.00208 -0.00453 2.69572 R12 2.32840 0.00010 0.00692 -0.01204 -0.00512 2.32328 R13 2.33238 0.00535 0.00963 -0.01226 -0.00263 2.32975 R14 2.70247 0.00712 0.00315 0.00513 0.00828 2.71075 R15 2.57165 0.02929 0.01627 0.00475 0.02103 2.59268 R16 2.57691 0.02601 0.01628 -0.00102 0.01518 2.59209 R17 2.53764 0.04204 0.02724 -0.00395 0.02339 2.56103 R18 2.54122 0.05021 0.03066 -0.00133 0.02941 2.57063 R19 1.83290 0.04235 0.02711 -0.00300 0.02411 1.85702 R20 2.90625 -0.01172 -0.00634 -0.01080 -0.01714 2.88910 R21 2.07250 0.00200 0.00142 0.00026 0.00168 2.07418 R22 2.07168 0.00132 0.00118 -0.00060 0.00058 2.07226 R23 2.78041 0.01752 0.01058 0.00669 0.01727 2.79768 R24 2.06527 0.00208 0.00132 0.00073 0.00206 2.06733 R25 2.06646 0.00190 0.00122 0.00064 0.00186 2.06832 R26 2.06653 0.00097 0.00063 0.00030 0.00094 2.06746 R27 2.93096 -0.00160 -0.00079 -0.00153 -0.00231 2.92865 R28 2.07970 -0.00085 -0.00052 -0.00039 -0.00091 2.07879 R29 2.92368 0.00021 0.00010 0.00061 0.00069 2.92437 R30 2.07770 0.00237 0.00132 0.00146 0.00278 2.08048 R31 2.91156 -0.00432 -0.00268 -0.00092 -0.00363 2.90793 R32 2.07181 0.00212 0.00124 0.00111 0.00235 2.07416 R33 2.06672 0.00064 0.00041 0.00023 0.00064 2.06736 R34 2.06127 -0.00093 -0.00031 -0.00120 -0.00151 2.05976 R35 2.65997 0.04005 0.02447 0.00491 0.02936 2.68933 R36 2.56872 0.00228 0.00396 -0.00713 -0.00327 2.56546 R37 1.94837 0.04380 0.02845 0.00199 0.03045 1.97881 A1 1.91310 -0.02044 -0.01251 -0.03569 -0.04982 1.86328 A2 1.88674 -0.02107 -0.01258 -0.03571 -0.04994 1.83680 A3 1.94681 0.01482 0.00773 0.03220 0.04064 1.98745 A4 1.90128 0.00012 0.00100 -0.01665 -0.01818 1.88310 A5 1.89921 0.01025 0.00703 0.02104 0.02824 1.92745 A6 1.91625 0.01584 0.00959 0.03334 0.04309 1.95933 A7 2.21997 -0.00541 0.00116 -0.02196 -0.02080 2.19917 A8 2.11462 0.00043 0.00515 -0.02664 -0.02149 2.09313 A9 2.10502 -0.01001 -0.00173 -0.04065 -0.04238 2.06264 A10 1.84167 0.00725 0.00433 0.01227 0.01660 1.85827 A11 1.86227 -0.00854 -0.00554 -0.00239 -0.00806 1.85421 A12 2.13012 -0.01277 -0.00861 -0.00607 -0.01467 2.11545 A13 2.08709 -0.00163 -0.00083 -0.00082 -0.00165 2.08544 A14 2.06419 0.01437 0.00943 0.00641 0.01579 2.07997 A15 2.15303 0.01751 0.01168 0.01848 0.03035 2.18339 A16 2.06521 -0.01089 -0.00716 -0.01263 -0.01990 2.04531 A17 2.06487 -0.00663 -0.00453 -0.00593 -0.01056 2.05431 A18 1.96579 -0.00925 -0.00454 -0.01598 -0.02052 1.94527 A19 1.92028 0.00079 0.00050 -0.00867 -0.00819 1.91209 A20 1.92560 0.00296 0.00209 0.00060 0.00279 1.92839 A21 1.88016 0.00328 0.00128 0.00709 0.00820 1.88837 A22 1.88079 0.00380 0.00146 0.01327 0.01470 1.89549 A23 1.88890 -0.00130 -0.00068 0.00496 0.00415 1.89304 A24 1.92837 0.00285 0.00196 0.00263 0.00461 1.93297 A25 1.92177 0.00322 0.00216 0.00355 0.00573 1.92750 A26 1.97849 -0.00629 -0.00356 -0.01046 -0.01399 1.96450 A27 1.89096 -0.00441 -0.00289 -0.00864 -0.01153 1.87943 A28 1.87208 0.00229 0.00111 0.00633 0.00746 1.87955 A29 1.86901 0.00224 0.00108 0.00659 0.00771 1.87672 A30 1.90364 0.00010 -0.00020 -0.00134 -0.00134 1.90230 A31 1.83051 0.00477 0.00311 0.01001 0.01295 1.84345 A32 1.85804 0.00136 0.00088 0.01830 0.01865 1.87669 A33 2.10534 -0.00727 -0.00456 -0.01446 -0.01908 2.08626 A34 1.92868 -0.00533 -0.00308 -0.02859 -0.03152 1.89716 A35 1.82132 0.00780 0.00479 0.02239 0.02671 1.84802 A36 1.94827 -0.00590 -0.00382 -0.01193 -0.01567 1.93260 A37 1.80299 0.00607 0.00387 0.01225 0.01610 1.81909 A38 1.90464 0.00070 0.00042 0.00971 0.01019 1.91484 A39 1.98903 -0.00188 -0.00109 -0.00377 -0.00488 1.98415 A40 1.89299 0.00393 0.00232 0.00694 0.00923 1.90222 A41 1.92382 -0.00299 -0.00173 -0.01291 -0.01465 1.90917 A42 1.95861 0.00608 0.00374 0.00412 0.00765 1.96626 A43 1.97230 -0.00536 -0.00324 -0.01918 -0.02233 1.94997 A44 1.87674 0.00269 0.00163 0.02108 0.02273 1.89947 A45 1.82592 -0.00372 -0.00226 -0.00562 -0.00795 1.81798 A46 1.92739 -0.00193 -0.00115 -0.00402 -0.00528 1.92211 A47 1.90276 0.00201 0.00114 0.00265 0.00382 1.90658 A48 1.80670 -0.00128 -0.00090 0.00289 0.00199 1.80869 A49 1.94805 0.00092 0.00061 -0.00404 -0.00348 1.94457 A50 1.98300 -0.00273 -0.00156 -0.01114 -0.01265 1.97035 A51 1.95337 -0.00174 -0.00099 -0.00837 -0.00929 1.94408 A52 1.91932 0.00239 0.00145 0.00451 0.00589 1.92521 A53 1.85572 0.00229 0.00130 0.01513 0.01644 1.87216 A54 2.17112 -0.00667 -0.00721 0.00595 -0.00143 2.16969 A55 2.03722 0.03110 0.02292 0.00935 0.03209 2.06930 A56 2.07443 -0.02439 -0.01567 -0.01459 -0.03024 2.04419 A57 2.05645 0.01628 0.01228 0.00339 0.01563 2.07208 A58 2.14850 0.00515 0.00122 0.01100 0.01216 2.16067 A59 2.07819 -0.02142 -0.01350 -0.01433 -0.02776 2.05044 A60 2.11624 -0.01114 -0.00586 -0.01111 -0.01692 2.09931 A61 2.14171 0.00103 0.00018 0.00434 0.00457 2.14628 A62 2.02519 0.01012 0.00568 0.00679 0.01238 2.03757 A63 2.16492 0.00381 0.00237 -0.00250 -0.00029 2.16463 A64 2.07259 -0.01177 -0.00655 -0.01827 -0.02476 2.04784 A65 2.04549 0.00797 0.00420 0.02092 0.02517 2.07066 D1 3.08316 -0.01010 -0.00595 -0.02646 -0.03067 3.05249 D2 1.01295 0.01364 0.00822 0.03467 0.04121 1.05417 D3 -1.09543 -0.00132 -0.00035 -0.00310 -0.00351 -1.09894 D4 -1.13818 0.01702 0.00983 0.03983 0.04874 -1.08943 D5 0.92300 -0.02022 -0.01253 -0.03380 -0.04566 0.87734 D6 3.01176 0.00506 0.00354 0.00913 0.01291 3.02467 D7 -2.94273 -0.01535 -0.00879 -0.02824 -0.03606 -2.97879 D8 1.26274 0.02116 0.01335 0.04443 0.05716 1.31989 D9 -0.81542 -0.00077 -0.00119 0.00910 0.00756 -0.80785 D10 -3.09024 -0.00108 -0.00063 -0.01113 -0.01169 -3.10193 D11 1.09507 0.00035 0.00042 -0.00350 -0.00318 1.09188 D12 -0.98784 -0.00040 -0.00036 -0.00455 -0.00488 -0.99272 D13 -1.03441 -0.00344 -0.00206 -0.03541 -0.03759 -1.07200 D14 -3.09405 0.00079 0.00045 -0.01785 -0.01747 -3.11152 D15 1.08849 -0.00024 -0.00010 -0.02364 -0.02356 1.06493 D16 -2.96208 0.00367 0.00237 0.03786 0.04014 -2.92195 D17 -0.68424 -0.00203 -0.00129 0.02590 0.02442 -0.65981 D18 1.23982 0.00916 0.00563 0.06216 0.06781 1.30763 D19 2.87389 0.00047 0.00036 -0.02074 -0.02035 2.85354 D20 0.72944 0.00210 0.00130 -0.01745 -0.01598 0.71347 D21 -1.31715 0.00212 0.00113 -0.01321 -0.01212 -1.32927 D22 1.28856 0.00122 0.00095 -0.00550 -0.00445 1.28411 D23 -0.82959 0.00007 0.00030 -0.00715 -0.00669 -0.83628 D24 -2.95781 -0.00014 0.00011 -0.00055 -0.00063 -2.95844 D25 -1.78756 0.00117 0.00081 0.00293 0.00380 -1.78376 D26 2.37747 0.00002 0.00016 0.00129 0.00156 2.37904 D27 0.24925 -0.00019 -0.00002 0.00789 0.00763 0.25688 D28 -0.07743 0.00316 0.00208 0.03486 0.03678 -0.04065 D29 3.09646 0.00092 0.00050 0.00750 0.00806 3.10452 D30 2.99952 0.00265 0.00186 0.02627 0.02793 3.02744 D31 -0.10977 0.00041 0.00028 -0.00108 -0.00080 -0.11057 D32 3.11451 0.00072 0.00052 0.00015 0.00051 3.11502 D33 -0.00571 -0.00042 -0.00020 -0.00840 -0.00860 -0.01431 D34 0.03592 0.00167 0.00105 0.00873 0.00972 0.04564 D35 -3.08430 0.00052 0.00032 0.00017 0.00061 -3.08369 D36 -2.98376 -0.00212 -0.00132 -0.02844 -0.02998 -3.01374 D37 0.12799 -0.00066 -0.00037 -0.00318 -0.00351 0.12448 D38 0.14470 -0.00298 -0.00184 -0.03568 -0.03768 0.10702 D39 -3.02674 -0.00151 -0.00089 -0.01043 -0.01120 -3.03794 D40 3.06768 0.00012 0.00003 0.00886 0.00891 3.07659 D41 -0.06500 -0.00053 -0.00036 0.00142 0.00104 -0.06396 D42 -0.06078 0.00101 0.00057 0.01615 0.01671 -0.04407 D43 3.08972 0.00036 0.00018 0.00871 0.00884 3.09856 D44 1.07328 0.00074 0.00042 0.10718 0.10756 1.18084 D45 3.10761 0.00317 0.00199 0.11207 0.11408 -3.06150 D46 -1.02571 0.00095 0.00073 0.09797 0.09867 -0.92704 D47 -3.08906 -0.00185 -0.00094 0.09109 0.09007 -2.99899 D48 -1.05473 0.00057 0.00063 0.09598 0.09659 -0.95814 D49 1.09513 -0.00165 -0.00063 0.08188 0.08119 1.17632 D50 -1.05467 0.00029 -0.00033 0.10744 0.10716 -0.94751 D51 0.97966 0.00272 0.00124 0.11233 0.11368 1.09334 D52 3.12952 0.00050 -0.00001 0.09823 0.09827 -3.05539 D53 1.02346 -0.00104 -0.00064 -0.00437 -0.00499 1.01846 D54 -2.12917 -0.00046 -0.00026 -0.00119 -0.00146 -2.13063 D55 -1.06469 0.00057 0.00033 0.00242 0.00275 -1.06194 D56 2.06586 0.00115 0.00070 0.00561 0.00628 2.07215 D57 3.12530 -0.00035 -0.00022 -0.00151 -0.00172 3.12358 D58 -0.02732 0.00023 0.00016 0.00167 0.00182 -0.02551 D59 0.34523 0.00335 0.00220 -0.01923 -0.01701 0.32823 D60 2.44916 0.00099 0.00080 -0.02954 -0.02864 2.42052 D61 -1.73589 0.00270 0.00183 -0.02073 -0.01880 -1.75468 D62 2.49862 0.00255 0.00146 -0.02245 -0.02101 2.47761 D63 -1.68064 0.00019 0.00006 -0.03276 -0.03264 -1.71328 D64 0.41750 0.00190 0.00109 -0.02394 -0.02280 0.39470 D65 -1.60520 -0.00299 -0.00174 -0.05193 -0.05400 -1.65920 D66 0.49873 -0.00536 -0.00314 -0.06223 -0.06563 0.43310 D67 2.59687 -0.00365 -0.00211 -0.05342 -0.05580 2.54107 D68 -2.62245 0.00238 0.00131 0.02672 0.02809 -2.59436 D69 -0.47786 -0.00313 -0.00197 0.00194 0.00002 -0.47785 D70 1.56707 -0.00376 -0.00244 -0.00001 -0.00239 1.56468 D71 1.54361 0.00659 0.00400 0.03524 0.03930 1.58291 D72 -2.59499 0.00108 0.00073 0.01046 0.01123 -2.58376 D73 -0.55006 0.00045 0.00025 0.00851 0.00882 -0.54124 D74 -0.58939 0.00506 0.00307 0.03865 0.04169 -0.54770 D75 1.55519 -0.00045 -0.00021 0.01387 0.01361 1.56881 D76 -2.68306 -0.00108 -0.00068 0.01192 0.01121 -2.67185 D77 2.21499 0.00104 0.00064 -0.00006 0.00065 2.21564 D78 0.11467 0.00162 0.00097 0.00731 0.00834 0.12301 D79 -1.94381 -0.00170 -0.00097 -0.00924 -0.01014 -1.95395 D80 0.07931 -0.00085 -0.00056 0.00971 0.00900 0.08832 D81 -2.02100 -0.00028 -0.00024 0.01708 0.01669 -2.00432 D82 2.20370 -0.00359 -0.00218 0.00053 -0.00179 2.20191 D83 -1.98248 0.00239 0.00142 0.01609 0.01752 -1.96496 D84 2.20039 0.00296 0.00174 0.02346 0.02520 2.22559 D85 0.14191 -0.00035 -0.00020 0.00691 0.00672 0.14863 D86 -0.01327 -0.00036 -0.00022 -0.00128 -0.00149 -0.01476 D87 3.13866 -0.00086 -0.00055 -0.00425 -0.00478 3.13388 D88 3.11892 0.00038 0.00024 0.00653 0.00682 3.12574 D89 -0.01234 -0.00012 -0.00008 0.00355 0.00353 -0.00881 D90 -3.10582 -0.00090 -0.00054 -0.01209 -0.01266 -3.11848 D91 0.01470 0.00001 0.00005 -0.00410 -0.00401 0.01069 D92 0.02527 -0.00047 -0.00025 -0.00917 -0.00942 0.01586 D93 -3.13739 0.00044 0.00034 -0.00117 -0.00076 -3.13815 Item Value Threshold Converged? Maximum Force 0.103143 0.002500 NO RMS Force 0.016857 0.001667 NO Maximum Displacement 0.416688 0.010000 NO RMS Displacement 0.078637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.528114 0.000000 3 O 1.523490 2.449221 0.000000 4 O 1.527940 2.428432 2.466992 0.000000 5 O 5.783953 4.478048 6.866204 6.346044 0.000000 6 O 4.347364 2.928976 4.994219 4.579887 3.570425 7 O 1.469123 2.512079 2.458095 2.488712 5.971101 8 O 6.649592 5.527624 7.464049 6.218735 5.048969 9 O 9.590287 8.550344 9.786578 9.195577 8.765149 10 N 6.559875 5.215802 7.037078 6.572109 4.856402 11 N 7.976637 6.860707 8.447616 7.576824 6.747886 12 C 2.594143 1.382370 3.789045 3.052183 3.330237 13 C 9.156233 8.001521 9.068615 9.199901 8.344399 14 C 5.750515 4.287812 6.360350 5.996224 3.513074 15 C 3.890118 2.407166 4.788625 4.395562 2.476399 16 C 5.160071 3.788596 6.229662 5.487216 1.426998 17 C 6.241295 4.791849 7.127610 6.467525 2.455584 18 C 6.935924 5.731029 7.537888 6.648751 5.415494 19 C 8.579107 7.458120 8.836174 8.286307 7.561995 20 C 8.225322 7.022177 8.347844 8.177912 7.171457 21 C 7.246622 5.936667 7.463382 7.354415 5.886290 22 H 2.148998 2.758380 0.935477 2.704514 7.173159 23 H 2.133177 3.295319 2.849983 0.932667 7.147664 24 H 5.312252 4.163740 6.476648 5.938419 0.974152 25 H 8.465156 7.433184 9.008630 7.912020 7.280011 26 H 2.903725 2.032583 4.222091 3.520506 3.064070 27 H 2.880121 2.043196 4.166470 2.749467 3.816394 28 H 10.171704 8.978362 10.134976 10.190820 8.952075 29 H 9.215582 8.195940 9.007252 9.169531 9.046177 30 H 9.035099 7.850799 8.858537 9.256711 8.194012 31 H 6.050725 4.548844 6.500265 6.530951 3.653993 32 H 4.105560 2.618475 4.793641 4.932826 2.557831 33 H 5.178102 3.994970 6.408426 5.244049 2.062081 34 H 7.041404 5.554112 7.877221 7.410856 2.489116 35 H 6.800422 5.440619 7.766252 6.801914 3.129685 36 H 7.189234 5.845640 7.289938 7.505808 5.820228 6 7 8 9 10 6 O 0.000000 7 O 5.380663 0.000000 8 O 3.105995 7.679785 0.000000 9 O 6.041056 10.921119 4.448745 0.000000 10 N 2.333587 7.683672 2.301214 3.999298 0.000000 11 N 4.241322 9.198532 2.222925 2.232088 2.326893 12 C 2.432331 3.210211 4.711094 8.274700 4.711381 13 C 5.605088 10.466170 5.504572 2.866764 3.774640 14 C 1.432047 6.710254 2.816596 5.433609 1.434469 15 C 1.426512 4.590287 4.020092 7.406016 3.552692 16 C 2.348349 5.653703 3.717323 7.542943 3.687251 17 C 2.376525 6.947567 2.962349 6.356368 2.578993 18 C 3.021820 8.074350 1.229427 3.500686 1.371988 19 C 4.854492 9.872691 3.495051 1.232849 2.768823 20 C 4.430482 9.506777 4.026625 2.344596 2.410068 21 C 3.252225 8.446550 3.514991 3.521504 1.371676 22 H 4.848420 3.321925 7.207651 9.162818 6.692237 23 H 5.500628 2.712000 6.971207 9.906226 7.448603 24 H 3.938604 5.295704 5.610249 9.467466 5.550542 25 H 4.937345 9.666238 2.403116 2.419223 3.206575 26 H 3.356957 2.983919 5.491088 9.257478 5.580555 27 H 2.631157 3.588330 4.179094 7.951471 4.674334 28 H 6.449893 11.462864 6.007374 2.857546 4.420259 29 H 6.030036 10.589040 5.927982 2.894055 4.392131 30 H 5.588706 10.298495 6.027704 3.940887 4.013501 31 H 2.051750 6.958802 3.874250 5.876702 2.068722 32 H 2.075201 4.688751 4.921258 7.921036 4.013209 33 H 2.852352 5.617441 3.506385 7.719185 4.132649 34 H 3.240518 7.656766 3.862705 6.813771 3.164190 35 H 2.997270 7.527536 2.345348 6.041829 2.727521 36 H 3.369167 8.341276 4.359908 4.398341 2.072920 11 12 13 14 15 11 N 0.000000 12 C 6.358183 0.000000 13 C 3.741888 7.976785 0.000000 14 C 3.658926 3.648670 4.913749 0.000000 15 C 5.506219 1.528848 6.904975 2.286519 0.000000 16 C 5.475781 2.575432 7.337443 2.427701 1.547510 17 C 4.369759 3.764722 6.172349 1.549776 2.434752 18 C 1.355238 5.108741 4.281242 2.445294 4.201849 19 C 1.360320 7.139940 2.518318 4.202730 6.205929 20 C 2.379597 6.829458 1.480469 3.699295 5.761356 21 C 2.661820 5.680423 2.494492 2.424094 4.505809 22 H 7.976709 4.085957 8.433078 6.184730 4.913532 23 H 8.327631 3.904468 10.007757 6.910707 5.297480 24 H 7.417809 3.036838 9.059968 4.188391 2.631115 25 H 0.982690 6.867324 4.525882 4.439558 6.135380 26 H 7.275529 1.097608 8.939916 4.393419 2.142453 27 H 5.967278 1.096593 8.032278 3.838473 2.146991 28 H 4.091580 8.861488 1.093984 5.602521 7.720550 29 H 4.089281 8.304727 1.094505 5.558599 7.386126 30 H 4.531403 7.909634 1.094055 4.902204 6.785660 31 H 4.388028 4.087715 4.803885 1.100048 2.627529 32 H 6.175237 2.155187 7.023359 2.667472 1.100944 33 H 5.543142 2.645229 7.891194 3.110386 2.183700 34 H 4.992105 4.566624 6.383025 2.199270 3.152610 35 H 3.946800 4.330267 6.336611 2.214518 3.221294 36 H 3.708601 5.710290 2.684733 2.578340 4.468334 16 17 18 19 20 16 C 0.000000 17 C 1.538811 0.000000 18 C 4.123754 3.088374 0.000000 19 C 6.351304 5.170165 2.409810 0.000000 20 C 6.074920 4.896002 2.801532 1.423133 0.000000 21 C 4.843751 3.718818 2.366130 2.367950 1.357581 22 H 6.398465 7.119653 7.177470 8.270562 7.783939 23 H 6.330131 7.345405 7.451331 9.049862 9.000212 24 H 1.942568 3.278934 6.066093 8.264697 7.886757 25 H 5.992203 4.949468 2.004830 2.014713 3.265888 26 H 2.759015 4.194587 5.981760 8.105485 7.786211 27 H 2.826010 3.891242 4.771161 6.881514 6.789331 28 H 7.992359 6.706093 4.797101 2.814864 2.129855 29 H 7.959216 6.902422 4.752164 2.826997 2.126346 30 H 7.309371 6.207388 4.812757 3.444834 2.152075 31 H 2.921434 2.131923 3.332769 4.656940 3.837921 32 H 2.176691 2.922371 4.914734 6.702959 6.041295 33 H 1.097598 2.164655 4.219689 6.588525 6.536386 34 H 2.189207 1.094001 3.831345 5.645477 5.234789 35 H 2.172590 1.089977 2.739568 4.938083 4.960003 36 H 4.946260 3.925537 3.298816 3.323438 2.074193 21 22 23 24 25 21 C 0.000000 22 H 7.004439 0.000000 23 H 8.228197 3.128801 0.000000 24 H 6.594566 6.896570 6.679511 0.000000 25 H 3.643859 8.546032 8.601428 7.922786 0.000000 26 H 6.586428 4.712737 4.240374 2.474346 7.755838 27 H 5.762701 4.371516 3.548558 3.584698 6.342889 28 H 3.221370 9.512337 11.001622 9.728636 4.757853 29 H 3.199936 8.291250 9.921432 9.698539 4.775738 30 H 2.642280 8.249949 10.089758 8.895926 5.398298 31 H 2.483500 6.333641 7.462169 4.351961 5.254997 32 H 4.721655 4.963326 5.828363 2.690559 6.898974 33 H 5.417376 6.603915 6.010741 2.290113 5.896213 34 H 4.054668 7.897242 8.297839 3.444410 5.606590 35 H 3.984200 7.727433 7.632979 3.903232 4.347832 36 H 1.047142 6.855114 8.401542 6.512328 4.690521 26 27 28 29 30 26 H 0.000000 27 H 1.780346 0.000000 28 H 9.795521 8.890774 0.000000 29 H 9.322138 8.303893 1.766964 0.000000 30 H 8.830543 8.113028 1.766676 1.765271 0.000000 31 H 4.746122 4.522427 5.492409 5.527022 4.555036 32 H 2.511721 3.053443 7.849050 7.546230 6.732129 33 H 2.755297 2.498294 8.531071 8.450381 7.989303 34 H 4.855810 4.841188 6.811687 7.229210 6.311065 35 H 4.767545 4.189723 6.773039 7.048238 6.546645 36 H 6.565480 5.984781 3.458394 3.430776 2.384895 31 32 33 34 35 31 H 0.000000 32 H 2.535991 0.000000 33 H 3.829457 3.049013 0.000000 34 H 2.294433 3.317314 2.946992 0.000000 35 H 3.009279 3.898385 2.283906 1.758628 0.000000 36 H 2.182153 4.434971 5.687148 4.093379 4.432281 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.135199 -1.234510 0.035331 2 8 0 2.939830 -0.399111 -0.421108 3 8 0 4.184369 -2.460842 -0.867285 4 8 0 3.782136 -1.703698 1.445937 5 8 0 1.287463 3.758831 -0.605810 6 8 0 0.121827 0.394882 -0.335485 7 8 0 5.414972 -0.514334 -0.007661 8 8 0 -1.876146 0.814978 2.005205 9 8 0 -5.400237 -1.688260 0.953580 10 7 0 -2.209564 0.409475 -0.235327 11 7 0 -3.672617 -0.349660 1.407117 12 6 0 2.470356 0.748973 0.189174 13 6 0 -4.806996 -1.803691 -1.848754 14 6 0 -1.054237 1.140791 -0.669029 15 6 0 1.222360 1.285043 -0.512619 16 6 0 0.717979 2.631804 0.058888 17 6 0 -0.808326 2.571906 -0.127511 18 6 0 -2.539768 0.324922 1.093646 19 6 0 -4.428020 -1.061174 0.527582 20 6 0 -4.040815 -1.035295 -0.841619 21 6 0 -2.950386 -0.289426 -1.154140 22 1 0 3.472911 -3.068248 -0.868535 23 1 0 4.446195 -2.121468 1.950280 24 1 0 2.249629 3.706815 -0.462618 25 1 0 -3.958309 -0.335052 2.347248 26 1 0 3.244176 1.526591 0.153731 27 1 0 2.223756 0.552039 1.239375 28 1 0 -5.854986 -1.490038 -1.860577 29 1 0 -4.782450 -2.872409 -1.613847 30 1 0 -4.411425 -1.679698 -2.861228 31 1 0 -1.087203 1.234952 -1.764543 32 1 0 1.437047 1.401076 -1.586176 33 1 0 0.949227 2.697976 1.129806 34 1 0 -1.153982 3.331530 -0.834853 35 1 0 -1.312799 2.759077 0.820395 36 1 0 -2.641085 -0.246883 -2.153655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4486846 0.1290499 0.1134760 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1950.7287953727 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.79623626 A.U. after 13 cycles Convg = 0.4571D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.075506598 RMS 0.011768558 Step number 3 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00235 0.00285 0.00957 0.01315 0.01343 Eigenvalues --- 0.01352 0.02002 0.02054 0.02462 0.02489 Eigenvalues --- 0.02516 0.02586 0.02646 0.02691 0.02828 Eigenvalues --- 0.02889 0.02898 0.03390 0.04222 0.04581 Eigenvalues --- 0.04690 0.05089 0.05128 0.05274 0.05342 Eigenvalues --- 0.05470 0.05517 0.05655 0.06008 0.06103 Eigenvalues --- 0.06837 0.07386 0.07617 0.07834 0.08386 Eigenvalues --- 0.08967 0.11693 0.12462 0.13988 0.14469 Eigenvalues --- 0.14784 0.15055 0.15437 0.15697 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16251 0.16882 0.19527 0.20623 0.21961 Eigenvalues --- 0.22090 0.22332 0.22891 0.23827 0.24779 Eigenvalues --- 0.24941 0.24960 0.25000 0.25009 0.25844 Eigenvalues --- 0.25890 0.27154 0.27785 0.28015 0.33554 Eigenvalues --- 0.33923 0.34242 0.34255 0.34264 0.34450 Eigenvalues --- 0.34493 0.34579 0.34665 0.34676 0.37111 Eigenvalues --- 0.37975 0.38409 0.41182 0.41648 0.47207 Eigenvalues --- 0.48555 0.50027 0.51229 0.52660 0.55282 Eigenvalues --- 0.56214 0.60861 0.62526 0.64020 0.72391 Eigenvalues --- 0.77182 0.82500 0.93924 0.94233 0.96854 Eigenvalues --- 0.99732 1.024681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.750 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.07978 -2.07978 Cosine: 0.750 > 0.500 Length: 1.332 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.10233084 RMS(Int)= 0.00319581 Iteration 2 RMS(Cart)= 0.00537702 RMS(Int)= 0.00082972 Iteration 3 RMS(Cart)= 0.00001784 RMS(Int)= 0.00082965 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00082965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88772 0.05964 0.05599 0.01830 0.07429 2.96201 R2 2.87898 0.07089 0.06345 0.01572 0.07917 2.95815 R3 2.88739 0.07551 0.06691 0.02156 0.08847 2.97586 R4 2.77624 0.01518 0.01590 -0.00825 0.00765 2.78389 R5 2.61230 0.03004 0.03900 0.01765 0.05665 2.66895 R6 1.76779 0.03736 0.03367 0.00589 0.03956 1.80735 R7 1.76249 0.03807 0.03319 0.01058 0.04377 1.80626 R8 2.69664 -0.00134 0.00013 -0.01003 -0.00990 2.68673 R9 1.84088 -0.00360 -0.00651 0.00135 -0.00516 1.83572 R10 2.70618 -0.00227 -0.00467 -0.00363 -0.00845 2.69772 R11 2.69572 -0.00240 -0.00611 0.00186 -0.00396 2.69175 R12 2.32328 -0.00221 -0.00691 -0.00548 -0.01238 2.31090 R13 2.32975 0.00019 -0.00355 -0.00738 -0.01093 2.31882 R14 2.71075 0.00795 0.01117 0.01646 0.02764 2.73839 R15 2.59268 0.02096 0.02837 0.00799 0.03641 2.62909 R16 2.59209 0.01749 0.02048 0.00246 0.02281 2.61491 R17 2.56103 0.02825 0.03155 0.00404 0.03576 2.59679 R18 2.57063 0.03471 0.03967 0.00787 0.04767 2.61830 R19 1.85702 0.02889 0.03252 0.00534 0.03786 1.89488 R20 2.88910 -0.00775 -0.02312 -0.00145 -0.02457 2.86453 R21 2.07418 0.00136 0.00226 0.00030 0.00256 2.07674 R22 2.07226 0.00047 0.00078 -0.00235 -0.00157 2.07069 R23 2.79768 0.01180 0.02329 0.00255 0.02584 2.82352 R24 2.06733 0.00126 0.00278 -0.00051 0.00227 2.06960 R25 2.06832 0.00116 0.00251 -0.00042 0.00209 2.07040 R26 2.06746 0.00054 0.00126 -0.00051 0.00075 2.06822 R27 2.92865 -0.00111 -0.00311 0.00097 -0.00237 2.92629 R28 2.07879 -0.00065 -0.00123 -0.00060 -0.00183 2.07696 R29 2.92437 0.00028 0.00092 -0.00077 0.00031 2.92468 R30 2.08048 0.00121 0.00375 -0.00184 0.00191 2.08239 R31 2.90793 -0.00214 -0.00490 0.00378 -0.00116 2.90677 R32 2.07416 0.00128 0.00316 -0.00052 0.00265 2.07681 R33 2.06736 0.00011 0.00087 -0.00179 -0.00092 2.06644 R34 2.05976 -0.00100 -0.00203 -0.00240 -0.00444 2.05532 R35 2.68933 0.02755 0.03960 0.00682 0.04638 2.73571 R36 2.56546 0.00043 -0.00441 -0.00474 -0.00931 2.55614 R37 1.97881 0.02923 0.04107 0.00369 0.04476 2.02357 A1 1.86328 -0.01351 -0.06720 0.00888 -0.06183 1.80146 A2 1.83680 -0.01353 -0.06737 0.01067 -0.06035 1.77644 A3 1.98745 0.00997 0.05482 -0.00022 0.05599 2.04343 A4 1.88310 -0.00016 -0.02453 0.00971 -0.02037 1.86272 A5 1.92745 0.00624 0.03809 -0.00763 0.03096 1.95841 A6 1.95933 0.00882 0.05812 -0.01887 0.03964 1.99897 A7 2.19917 -0.00573 -0.02806 -0.02004 -0.04810 2.15108 A8 2.09313 -0.00229 -0.02899 -0.03624 -0.06524 2.02789 A9 2.06264 -0.00742 -0.05717 -0.01506 -0.07223 1.99041 A10 1.85827 0.00473 0.02239 0.00012 0.02252 1.88078 A11 1.85421 -0.00417 -0.01087 0.02449 0.01196 1.86617 A12 2.11545 -0.00765 -0.01978 0.00489 -0.01497 2.10048 A13 2.08544 -0.00136 -0.00222 -0.00313 -0.00551 2.07993 A14 2.07997 0.00897 0.02130 -0.00322 0.01773 2.09771 A15 2.18339 0.01163 0.04094 0.00316 0.04435 2.22773 A16 2.04531 -0.00721 -0.02684 -0.00169 -0.02873 2.01658 A17 2.05431 -0.00442 -0.01424 -0.00162 -0.01607 2.03824 A18 1.94527 -0.00578 -0.02768 0.00150 -0.02618 1.91909 A19 1.91209 0.00078 -0.01105 0.01350 0.00260 1.91469 A20 1.92839 0.00173 0.00376 -0.01183 -0.00800 1.92038 A21 1.88837 0.00230 0.01107 0.00947 0.02027 1.90863 A22 1.89549 0.00195 0.01982 -0.01220 0.00731 1.90280 A23 1.89304 -0.00085 0.00559 -0.00024 0.00498 1.89802 A24 1.93297 0.00150 0.00621 -0.00519 0.00104 1.93401 A25 1.92750 0.00196 0.00773 -0.00212 0.00564 1.93314 A26 1.96450 -0.00384 -0.01887 0.00344 -0.01538 1.94912 A27 1.87943 -0.00274 -0.01555 0.00061 -0.01494 1.86449 A28 1.87955 0.00160 0.01007 0.00165 0.01175 1.89129 A29 1.87672 0.00151 0.01039 0.00179 0.01225 1.88897 A30 1.90230 0.00047 -0.00180 -0.00255 -0.00326 1.89904 A31 1.84345 0.00257 0.01747 0.00130 0.01716 1.86061 A32 1.87669 0.00046 0.02516 -0.00613 0.01771 1.89440 A33 2.08626 -0.00456 -0.02574 0.00151 -0.02387 2.06239 A34 1.89716 -0.00324 -0.04252 0.00718 -0.03509 1.86207 A35 1.84802 0.00490 0.03602 -0.00245 0.03239 1.88041 A36 1.93260 -0.00319 -0.02114 0.00565 -0.01520 1.91740 A37 1.81909 0.00314 0.02172 -0.00742 0.01391 1.83300 A38 1.91484 0.00039 0.01375 -0.00355 0.01039 1.92522 A39 1.98415 -0.00072 -0.00658 0.00663 0.00030 1.98445 A40 1.90222 0.00206 0.01245 -0.00626 0.00607 1.90829 A41 1.90917 -0.00169 -0.01976 0.00484 -0.01497 1.89420 A42 1.96626 0.00347 0.01032 -0.00811 0.00190 1.96817 A43 1.94997 -0.00295 -0.03012 0.00368 -0.02612 1.92385 A44 1.89947 0.00151 0.03066 -0.01035 0.02029 1.91975 A45 1.81798 -0.00235 -0.01072 0.00227 -0.00931 1.80867 A46 1.92211 -0.00107 -0.00712 0.00667 -0.00056 1.92155 A47 1.90658 0.00121 0.00515 0.00708 0.01250 1.91908 A48 1.80869 -0.00051 0.00268 0.00699 0.00840 1.81709 A49 1.94457 0.00048 -0.00470 -0.00312 -0.00767 1.93690 A50 1.97035 -0.00195 -0.01707 -0.00286 -0.01942 1.95093 A51 1.94408 -0.00123 -0.01253 -0.00953 -0.02141 1.92268 A52 1.92521 0.00138 0.00794 0.00414 0.01230 1.93751 A53 1.87216 0.00170 0.02218 0.00400 0.02603 1.89819 A54 2.16969 -0.00401 -0.00193 0.00345 0.00122 2.17091 A55 2.06930 0.02009 0.04328 -0.00367 0.03933 2.10863 A56 2.04419 -0.01608 -0.04079 0.00004 -0.04079 2.00339 A57 2.07208 0.01092 0.02108 0.00146 0.02247 2.09455 A58 2.16067 0.00357 0.01641 0.00272 0.01906 2.17972 A59 2.05044 -0.01450 -0.03744 -0.00419 -0.04157 2.00887 A60 2.09931 -0.00765 -0.02283 -0.00337 -0.02608 2.07323 A61 2.14628 0.00084 0.00617 0.00207 0.00834 2.15462 A62 2.03757 0.00681 0.01670 0.00126 0.01773 2.05530 A63 2.16463 0.00321 -0.00039 0.00574 0.00504 2.16966 A64 2.04784 -0.00820 -0.03340 -0.00554 -0.03882 2.00902 A65 2.07066 0.00500 0.03396 -0.00024 0.03384 2.10450 D1 3.05249 -0.00501 -0.04138 0.01146 -0.02567 3.02682 D2 1.05417 0.00722 0.05560 -0.00828 0.04324 1.09741 D3 -1.09894 -0.00042 -0.00473 0.00799 0.00310 -1.09584 D4 -1.08943 0.01041 0.06575 0.00189 0.06532 -1.02411 D5 0.87734 -0.01162 -0.06160 0.02285 -0.03685 0.84049 D6 3.02467 0.00312 0.01742 0.00106 0.01890 3.04357 D7 -2.97879 -0.00848 -0.04864 0.02760 -0.01867 -2.99746 D8 1.31989 0.01336 0.07710 0.00817 0.08348 1.40337 D9 -0.80785 0.00005 0.01020 0.02308 0.03270 -0.77515 D10 -3.10193 -0.00042 -0.01577 0.00237 -0.01340 -3.11532 D11 1.09188 -0.00013 -0.00429 -0.01924 -0.02372 1.06817 D12 -0.99272 -0.00064 -0.00658 -0.02012 -0.02653 -1.01925 D13 -1.07200 -0.00243 -0.05070 -0.03298 -0.08406 -1.15606 D14 -3.11152 0.00024 -0.02357 -0.03299 -0.05650 3.11516 D15 1.06493 -0.00040 -0.03178 -0.03727 -0.06873 0.99620 D16 -2.92195 0.00253 0.05414 0.05187 0.10583 -2.81612 D17 -0.65981 -0.00108 0.03294 0.05297 0.08568 -0.57413 D18 1.30763 0.00586 0.09147 0.04811 0.13949 1.44712 D19 2.85354 0.00052 -0.02745 -0.01412 -0.04165 2.81190 D20 0.71347 0.00120 -0.02155 -0.02060 -0.04213 0.67134 D21 -1.32927 0.00131 -0.01635 -0.02061 -0.03714 -1.36641 D22 1.28411 0.00037 -0.00601 -0.05368 -0.05965 1.22446 D23 -0.83628 -0.00015 -0.00903 -0.05437 -0.06253 -0.89881 D24 -2.95844 -0.00063 -0.00085 -0.05841 -0.05959 -3.01803 D25 -1.78376 0.00055 0.00513 -0.03039 -0.02561 -1.80937 D26 2.37904 0.00003 0.00211 -0.03108 -0.02849 2.35054 D27 0.25688 -0.00045 0.01029 -0.03512 -0.02555 0.23133 D28 -0.04065 0.00169 0.04962 -0.01642 0.03312 -0.00753 D29 3.10452 0.00118 0.01087 0.04283 0.05344 -3.12523 D30 3.02744 0.00108 0.03767 -0.03964 -0.00224 3.02520 D31 -0.11057 0.00058 -0.00107 0.01961 0.01807 -0.09250 D32 3.11502 0.00014 0.00068 -0.02300 -0.02307 3.09194 D33 -0.01431 -0.00050 -0.01160 -0.02005 -0.03180 -0.04611 D34 0.04564 0.00102 0.01311 -0.00053 0.01230 0.05794 D35 -3.08369 0.00038 0.00082 0.00242 0.00357 -3.08011 D36 -3.01374 -0.00126 -0.04044 0.02362 -0.01718 -3.03092 D37 0.12448 -0.00084 -0.00473 -0.03208 -0.03677 0.08772 D38 0.10702 -0.00191 -0.05083 0.01462 -0.03621 0.07081 D39 -3.03794 -0.00148 -0.01511 -0.04108 -0.05580 -3.09374 D40 3.07659 0.00018 0.01203 0.00468 0.01712 3.09372 D41 -0.06396 -0.00004 0.00141 0.02387 0.02562 -0.03834 D42 -0.04407 0.00086 0.02254 0.01371 0.03648 -0.00758 D43 3.09856 0.00064 0.01193 0.03291 0.04498 -3.13964 D44 1.18084 0.00000 0.14509 -0.16431 -0.01912 1.16172 D45 -3.06150 0.00134 0.15388 -0.16557 -0.01169 -3.07319 D46 -0.92704 0.00019 0.13310 -0.15940 -0.02632 -0.95336 D47 -2.99899 -0.00109 0.12150 -0.14053 -0.01912 -3.01811 D48 -0.95814 0.00025 0.13030 -0.14179 -0.01170 -0.96984 D49 1.17632 -0.00090 0.10952 -0.13562 -0.02632 1.14999 D50 -0.94751 0.00023 0.14455 -0.14225 0.00253 -0.94498 D51 1.09334 0.00157 0.15335 -0.14351 0.00995 1.10329 D52 -3.05539 0.00042 0.13257 -0.13735 -0.00467 -3.06006 D53 1.01846 -0.00068 -0.00673 0.00356 -0.00308 1.01538 D54 -2.13063 -0.00038 -0.00196 -0.00336 -0.00540 -2.13602 D55 -1.06194 0.00051 0.00371 0.00749 0.01125 -1.05069 D56 2.07215 0.00081 0.00848 0.00057 0.00894 2.08109 D57 3.12358 -0.00021 -0.00232 0.00436 0.00214 3.12572 D58 -0.02551 0.00009 0.00245 -0.00255 -0.00017 -0.02568 D59 0.32823 0.00168 -0.02294 -0.06630 -0.08942 0.23881 D60 2.42052 0.00016 -0.03863 -0.07505 -0.11369 2.30684 D61 -1.75468 0.00134 -0.02536 -0.07414 -0.09925 -1.85394 D62 2.47761 0.00131 -0.02834 -0.06755 -0.09605 2.38156 D63 -1.71328 -0.00021 -0.04402 -0.07630 -0.12032 -1.83360 D64 0.39470 0.00097 -0.03075 -0.07540 -0.10589 0.28881 D65 -1.65920 -0.00207 -0.07285 -0.05890 -0.13261 -1.79182 D66 0.43310 -0.00359 -0.08854 -0.06765 -0.15688 0.27622 D67 2.54107 -0.00241 -0.07526 -0.06675 -0.14245 2.39862 D68 -2.59436 0.00169 0.03789 -0.01690 0.02123 -2.57313 D69 -0.47785 -0.00150 0.00002 -0.01542 -0.01514 -0.49298 D70 1.56468 -0.00187 -0.00322 -0.00281 -0.00588 1.55880 D71 1.58291 0.00393 0.05301 -0.02260 0.03051 1.61342 D72 -2.58376 0.00074 0.01514 -0.02112 -0.00586 -2.58962 D73 -0.54124 0.00037 0.01190 -0.00851 0.00340 -0.53784 D74 -0.54770 0.00301 0.05623 -0.02266 0.03346 -0.51424 D75 1.56881 -0.00018 0.01837 -0.02119 -0.00291 1.56590 D76 -2.67185 -0.00055 0.01512 -0.00858 0.00635 -2.66550 D77 2.21564 0.00071 0.00088 0.04331 0.04427 2.25991 D78 0.12301 0.00106 0.01124 0.04769 0.05915 0.18216 D79 -1.95395 -0.00119 -0.01368 0.04608 0.03247 -1.92148 D80 0.08832 -0.00040 0.01215 0.04966 0.06128 0.14959 D81 -2.00432 -0.00005 0.02251 0.05404 0.07616 -1.92816 D82 2.20191 -0.00229 -0.00241 0.05244 0.04948 2.25139 D83 -1.96496 0.00151 0.02363 0.03743 0.06105 -1.90391 D84 2.22559 0.00186 0.03399 0.04181 0.07593 2.30152 D85 0.14863 -0.00038 0.00907 0.04020 0.04925 0.19788 D86 -0.01476 -0.00009 -0.00201 0.01058 0.00880 -0.00596 D87 3.13388 -0.00035 -0.00645 0.01708 0.01101 -3.13830 D88 3.12574 0.00015 0.00920 -0.00968 -0.00017 3.12557 D89 -0.00881 -0.00011 0.00476 -0.00318 0.00204 -0.00677 D90 -3.11848 -0.00061 -0.01708 -0.00108 -0.01805 -3.13653 D91 0.01069 -0.00005 -0.00541 -0.00410 -0.00936 0.00134 D92 0.01586 -0.00038 -0.01270 -0.00779 -0.02051 -0.00466 D93 -3.13815 0.00018 -0.00103 -0.01081 -0.01182 3.13321 Item Value Threshold Converged? Maximum Force 0.075507 0.002500 NO RMS Force 0.011769 0.001667 NO Maximum Displacement 0.492228 0.010000 NO RMS Displacement 0.103726 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.567427 0.000000 3 O 1.565385 2.455434 0.000000 4 O 1.574756 2.438186 2.519760 0.000000 5 O 5.820167 4.498742 6.902124 6.336877 0.000000 6 O 4.337741 2.881218 4.944599 4.486223 3.568994 7 O 1.473169 2.594110 2.522687 2.564483 6.070117 8 O 6.448000 5.337767 7.268606 5.879431 4.923244 9 O 9.482599 8.459403 9.650846 8.882974 8.772781 10 N 6.531154 5.165722 6.979970 6.397674 4.844991 11 N 7.812272 6.711307 8.265203 7.228575 6.700803 12 C 2.622780 1.412349 3.818619 3.033913 3.336038 13 C 9.207062 8.026380 9.083347 9.063030 8.398830 14 C 5.746365 4.251056 6.318534 5.886610 3.518272 15 C 3.906594 2.398721 4.790876 4.349995 2.473818 16 C 5.178791 3.793248 6.240203 5.441312 1.421757 17 C 6.250363 4.773053 7.108469 6.399548 2.428947 18 C 6.797899 5.594847 7.391454 6.350321 5.343857 19 C 8.502625 7.388560 8.730513 8.014897 7.579693 20 C 8.211093 6.990381 8.299381 7.982762 7.188367 21 C 7.269864 5.933336 7.449336 7.214671 5.918920 22 H 2.164869 2.684457 0.956408 2.690940 7.114099 23 H 2.149399 3.314377 2.898959 0.955829 7.153640 24 H 5.413144 4.261702 6.596040 6.000341 0.971421 25 H 8.229219 7.235861 8.761497 7.479775 7.224829 26 H 2.909200 2.061324 4.253873 3.509980 3.102656 27 H 2.893192 2.062901 4.175835 2.697294 3.834236 28 H 10.210875 8.996451 10.144687 10.030030 9.004992 29 H 9.262517 8.219716 9.013985 9.030331 9.102432 30 H 9.140799 7.915924 8.928939 9.182162 8.261640 31 H 6.114449 4.576607 6.506217 6.480292 3.769764 32 H 4.131908 2.613012 4.812306 4.912174 2.533423 33 H 5.196274 4.010553 6.423905 5.195745 2.073087 34 H 7.003730 5.483220 7.803802 7.314859 2.435581 35 H 6.847415 5.460728 7.783480 6.771149 3.097816 36 H 7.257555 5.871483 7.319471 7.425202 5.848126 6 7 8 9 10 6 O 0.000000 7 O 5.409632 0.000000 8 O 3.062696 7.486288 0.000000 9 O 6.058802 10.834437 4.518801 0.000000 10 N 2.339157 7.693212 2.313571 4.035008 0.000000 11 N 4.215893 9.054963 2.259519 2.264076 2.329566 12 C 2.407015 3.282251 4.491683 8.183586 4.657495 13 C 5.645548 10.559281 5.559927 2.885026 3.801278 14 C 1.427574 6.754136 2.824369 5.482825 1.449093 15 C 1.424415 4.651763 3.893913 7.408685 3.551646 16 C 2.359476 5.722859 3.586141 7.527127 3.663252 17 C 2.387340 7.005163 2.975551 6.400507 2.572203 18 C 2.998346 7.957429 1.222875 3.560854 1.391254 19 C 4.881364 9.823725 3.563879 1.227066 2.810362 20 C 4.443614 9.530384 4.067616 2.373523 2.419637 21 C 3.276228 8.514613 3.544355 3.547015 1.383749 22 H 4.696602 3.376395 6.928038 8.933532 6.528488 23 H 5.432407 2.742578 6.642412 9.584626 7.292608 24 H 3.983475 5.454142 5.455759 9.474653 5.561474 25 H 4.904863 9.442095 2.438272 2.456801 3.226107 26 H 3.348911 3.042416 5.269473 9.179188 5.548933 27 H 2.607098 3.640040 3.912873 7.780899 4.574148 28 H 6.487555 11.546754 6.056342 2.870023 4.442896 29 H 6.077144 10.670084 5.995464 2.898609 4.427677 30 H 5.631042 10.454794 6.068890 3.958549 4.029889 31 H 2.060047 7.093885 3.877548 5.887721 2.054888 32 H 2.081528 4.758138 4.840733 8.005499 4.071476 33 H 2.861571 5.683256 3.296367 7.618076 4.056456 34 H 3.209748 7.672472 3.945470 6.942086 3.199626 35 H 3.038661 7.617373 2.399901 6.032045 2.669726 36 H 3.380272 8.459982 4.381650 4.461569 2.078204 11 12 13 14 15 11 N 0.000000 12 C 6.203588 0.000000 13 C 3.763557 7.998128 0.000000 14 C 3.677964 3.623271 4.945519 0.000000 15 C 5.447958 1.515846 6.974295 2.291460 0.000000 16 C 5.410475 2.564973 7.363905 2.434226 1.547672 17 C 4.393158 3.747299 6.177404 1.548524 2.425541 18 C 1.374159 4.954732 4.341570 2.464292 4.132079 19 C 1.385546 7.069766 2.532094 4.257700 6.221380 20 C 2.391070 6.796301 1.494143 3.716212 5.787302 21 C 2.666074 5.678214 2.508029 2.443230 4.551356 22 H 7.697645 4.030036 8.350366 6.034176 4.822862 23 H 7.980359 3.897892 9.879681 6.824347 5.270077 24 H 7.359015 3.102969 9.155997 4.225980 2.682733 25 H 1.002725 6.666230 4.565443 4.473372 6.055312 26 H 7.132284 1.098962 8.988892 4.396117 2.147042 27 H 5.744259 1.095762 7.977699 3.796867 2.140387 28 H 4.111721 8.870444 1.095185 5.638027 7.785237 29 H 4.111392 8.328820 1.095609 5.595588 7.458034 30 H 4.544410 7.968182 1.094453 4.920942 6.874325 31 H 4.380971 4.148390 4.786475 1.099077 2.719579 32 H 6.185580 2.149025 7.182946 2.701756 1.101954 33 H 5.396469 2.637304 7.851791 3.095950 2.184482 34 H 5.103130 4.511284 6.424761 2.192274 3.097349 35 H 3.939958 4.346393 6.261370 2.197884 3.236077 36 H 3.734941 5.736597 2.740315 2.562081 4.519868 16 17 18 19 20 16 C 0.000000 17 C 1.538199 0.000000 18 C 4.038026 3.094518 0.000000 19 C 6.346750 5.216283 2.476595 0.000000 20 C 6.068400 4.892993 2.847929 1.447677 0.000000 21 C 4.855882 3.713646 2.405519 2.397825 1.352652 22 H 6.309831 6.994285 6.935870 8.065049 7.633260 23 H 6.301068 7.299755 7.163768 8.777880 8.814921 24 H 1.951325 3.266624 5.986864 8.287848 7.932153 25 H 5.917620 4.999254 2.020389 2.043837 3.297990 26 H 2.771758 4.201488 5.837858 8.051899 7.776979 27 H 2.825552 3.886075 4.558997 6.736402 6.686872 28 H 8.011372 6.709806 4.850131 2.818936 2.143509 29 H 7.991423 6.919919 4.820221 2.832300 2.143208 30 H 7.346774 6.193460 4.862360 3.458536 2.153673 31 H 3.017687 2.154771 3.338838 4.673852 3.809073 32 H 2.166463 2.901737 4.907427 6.797085 6.149053 33 H 1.098999 2.174334 4.057280 6.503797 6.463517 34 H 2.172858 1.093514 3.912810 5.767626 5.281546 35 H 2.179147 1.087629 2.720219 4.926885 4.886655 36 H 4.955624 3.880026 3.339784 3.386230 2.109518 21 22 23 24 25 21 C 0.000000 22 H 6.881998 0.000000 23 H 8.104696 3.146198 0.000000 24 H 6.663800 6.929108 6.749537 0.000000 25 H 3.668777 8.207857 8.157804 7.835644 0.000000 26 H 6.611979 4.671474 4.230998 2.566464 7.559655 27 H 5.700488 4.289688 3.512970 3.649172 6.065830 28 H 3.235780 9.422464 10.846227 9.814562 4.801210 29 H 3.218645 8.209811 9.787949 9.799260 4.805558 30 H 2.646491 8.223198 10.029330 9.020069 5.431344 31 H 2.457956 6.218059 7.434359 4.513922 5.271030 32 H 4.843066 4.902850 5.822701 2.728692 6.887876 33 H 5.373736 6.518690 5.976995 2.295240 5.728206 34 H 4.081248 7.720682 8.225603 3.395255 5.761011 35 H 3.909375 7.635282 7.625365 3.879239 4.385853 36 H 1.070826 6.779369 8.341449 6.594611 4.737354 26 27 28 29 30 26 H 0.000000 27 H 1.783960 0.000000 28 H 9.834358 8.816585 0.000000 29 H 9.368404 8.253554 1.759118 0.000000 30 H 8.922280 8.096689 1.775526 1.774376 0.000000 31 H 4.854906 4.549877 5.490360 5.506862 4.524897 32 H 2.513033 3.051155 8.011457 7.703854 6.913979 33 H 2.767555 2.501064 8.473510 8.420179 7.968682 34 H 4.829003 4.813489 6.872701 7.274550 6.312776 35 H 4.800972 4.225605 6.678853 7.002276 6.448119 36 H 6.622680 5.957075 3.518249 3.490016 2.426162 31 32 33 34 35 31 H 0.000000 32 H 2.679502 0.000000 33 H 3.894848 3.041642 0.000000 34 H 2.292748 3.228719 2.963301 0.000000 35 H 2.983853 3.892923 2.312174 1.773029 0.000000 36 H 2.107141 4.562356 5.655010 4.046194 4.323124 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.107385 -1.258120 0.004505 2 8 0 2.901345 -0.383791 -0.483187 3 8 0 4.108379 -2.458657 -1.000055 4 8 0 3.567618 -1.814580 1.375220 5 8 0 1.290861 3.816486 -0.431293 6 8 0 0.140142 0.438107 -0.442470 7 8 0 5.422779 -0.599963 0.086942 8 8 0 -1.691565 0.740117 1.993458 9 8 0 -5.307601 -1.783312 1.005451 10 7 0 -2.190807 0.452258 -0.247191 11 7 0 -3.530276 -0.447518 1.433018 12 6 0 2.433906 0.750179 0.217058 13 6 0 -4.901437 -1.677711 -1.848888 14 6 0 -1.038632 1.195342 -0.716433 15 6 0 1.237716 1.344191 -0.499927 16 6 0 0.713236 2.650920 0.142465 17 6 0 -0.798339 2.612290 -0.139853 18 6 0 -2.417069 0.293276 1.116303 19 6 0 -4.375658 -1.118256 0.564008 20 6 0 -4.055127 -0.971614 -0.840102 21 6 0 -2.989803 -0.204607 -1.166373 22 1 0 3.306805 -2.979097 -1.036633 23 1 0 4.223007 -2.281308 1.891203 24 1 0 2.237146 3.817072 -0.211735 25 1 0 -3.728268 -0.533313 2.412250 26 1 0 3.232346 1.502791 0.278589 27 1 0 2.137086 0.467708 1.233326 28 1 0 -5.949009 -1.370526 -1.761358 29 1 0 -4.874177 -2.761187 -1.688586 30 1 0 -4.566705 -1.474278 -2.870846 31 1 0 -1.147158 1.291108 -1.805939 32 1 0 1.507031 1.552717 -1.547920 33 1 0 0.892777 2.637263 1.226614 34 1 0 -1.065342 3.382129 -0.869120 35 1 0 -1.369476 2.779748 0.770475 36 1 0 -2.707668 -0.071526 -2.190755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4377571 0.1318288 0.1151524 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1945.9253099445 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.82759472 A.U. after 13 cycles Convg = 0.8671D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035213661 RMS 0.004945000 Step number 4 out of a maximum of 205 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 --- 0.00235 0.00280 0.00893 0.01315 0.01341 Eigenvalues --- 0.01351 0.02017 0.02063 0.02458 0.02483 Eigenvalues --- 0.02518 0.02589 0.02647 0.02697 0.02832 Eigenvalues --- 0.02874 0.02896 0.03437 0.04260 0.04655 Eigenvalues --- 0.04780 0.05240 0.05253 0.05273 0.05361 Eigenvalues --- 0.05432 0.05515 0.05718 0.05907 0.06047 Eigenvalues --- 0.06856 0.07444 0.07625 0.07793 0.08307 Eigenvalues --- 0.08832 0.11605 0.12322 0.13895 0.14380 Eigenvalues --- 0.14537 0.14761 0.15655 0.15952 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16761 0.17002 0.19497 0.20522 0.21555 Eigenvalues --- 0.22044 0.22184 0.22991 0.23661 0.24677 Eigenvalues --- 0.24930 0.24960 0.25007 0.25043 0.25763 Eigenvalues --- 0.25861 0.27228 0.27769 0.28110 0.33553 Eigenvalues --- 0.33924 0.34245 0.34259 0.34265 0.34450 Eigenvalues --- 0.34493 0.34580 0.34666 0.34688 0.37137 Eigenvalues --- 0.38091 0.38491 0.41323 0.41662 0.47061 Eigenvalues --- 0.48560 0.49925 0.51231 0.52537 0.54955 Eigenvalues --- 0.56226 0.60927 0.62129 0.64114 0.70549 Eigenvalues --- 0.77168 0.82326 0.93933 0.94161 0.96762 Eigenvalues --- 0.99734 1.029181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.797 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.70267 -0.70267 Cosine: 0.797 > 0.500 Length: 1.252 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.17478936 RMS(Int)= 0.01128349 Iteration 2 RMS(Cart)= 0.02113511 RMS(Int)= 0.00071994 Iteration 3 RMS(Cart)= 0.00031709 RMS(Int)= 0.00071038 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00071038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96201 0.02652 0.04707 0.00915 0.05622 3.01822 R2 2.95815 0.03155 0.05016 0.00990 0.06006 3.01821 R3 2.97586 0.03521 0.05605 0.01339 0.06944 3.04530 R4 2.78389 0.00344 0.00484 -0.00361 0.00124 2.78512 R5 2.66895 0.01273 0.03589 0.00543 0.04132 2.71028 R6 1.80735 0.01420 0.02506 0.00103 0.02609 1.83344 R7 1.80626 0.01420 0.02773 0.00076 0.02849 1.83475 R8 2.68673 0.00047 -0.00628 0.00298 -0.00330 2.68343 R9 1.83572 -0.00123 -0.00327 0.00036 -0.00291 1.83281 R10 2.69772 -0.00241 -0.00536 -0.00430 -0.00974 2.68799 R11 2.69175 -0.00122 -0.00251 -0.00073 -0.00250 2.68926 R12 2.31090 -0.00062 -0.00784 -0.00028 -0.00813 2.30277 R13 2.31882 -0.00175 -0.00692 -0.00361 -0.01054 2.30828 R14 2.73839 0.00168 0.01751 -0.00375 0.01376 2.75215 R15 2.62909 0.00580 0.02307 -0.00517 0.01804 2.64713 R16 2.61491 0.00568 0.01445 -0.00225 0.01215 2.62705 R17 2.59679 0.01003 0.02265 -0.00115 0.02174 2.61853 R18 2.61830 0.01367 0.03020 0.00245 0.03273 2.65103 R19 1.89488 0.00979 0.02399 -0.00215 0.02183 1.91671 R20 2.86453 -0.00132 -0.01557 0.00838 -0.00718 2.85735 R21 2.07674 -0.00028 0.00162 -0.00355 -0.00193 2.07481 R22 2.07069 0.00037 -0.00100 0.00069 -0.00031 2.07039 R23 2.82352 0.00399 0.01637 -0.00157 0.01480 2.83833 R24 2.06960 0.00042 0.00144 -0.00026 0.00118 2.07078 R25 2.07040 0.00030 0.00132 -0.00063 0.00069 2.07109 R26 2.06822 0.00004 0.00048 -0.00077 -0.00029 2.06792 R27 2.92629 -0.00021 -0.00150 0.00325 0.00112 2.92741 R28 2.07696 -0.00045 -0.00116 -0.00099 -0.00216 2.07480 R29 2.92468 0.00084 0.00019 0.00087 0.00140 2.92608 R30 2.08239 0.00034 0.00121 -0.00057 0.00064 2.08303 R31 2.90677 -0.00119 -0.00073 -0.00390 -0.00495 2.90183 R32 2.07681 0.00016 0.00168 -0.00144 0.00023 2.07704 R33 2.06644 -0.00004 -0.00058 -0.00047 -0.00106 2.06538 R34 2.05532 0.00066 -0.00281 0.00443 0.00162 2.05694 R35 2.73571 0.01048 0.02939 0.00157 0.03078 2.76650 R36 2.55614 0.00047 -0.00590 0.00065 -0.00548 2.55067 R37 2.02357 0.01015 0.02836 -0.00227 0.02609 2.04966 A1 1.80146 -0.00499 -0.03917 0.00453 -0.03594 1.76551 A2 1.77644 -0.00382 -0.03824 0.01287 -0.02681 1.74964 A3 2.04343 0.00305 0.03547 -0.00626 0.02974 2.07317 A4 1.86272 -0.00003 -0.01291 0.00457 -0.01057 1.85215 A5 1.95841 0.00224 0.01961 -0.00317 0.01673 1.97514 A6 1.99897 0.00232 0.02512 -0.00950 0.01577 2.01475 A7 2.15108 -0.00452 -0.03047 -0.01668 -0.04715 2.10393 A8 2.02789 -0.00260 -0.04133 -0.02042 -0.06176 1.96613 A9 1.99041 -0.00306 -0.04577 -0.00500 -0.05077 1.93964 A10 1.88078 0.00169 0.01427 -0.00078 0.01349 1.89427 A11 1.86617 -0.00174 0.00758 0.01072 0.01504 1.88121 A12 2.10048 -0.00682 -0.00948 -0.02330 -0.03298 2.06750 A13 2.07993 0.00259 -0.00349 0.01964 0.01576 2.09570 A14 2.09771 0.00421 0.01123 0.00359 0.01483 2.11253 A15 2.22773 0.00356 0.02810 -0.00619 0.02237 2.25010 A16 2.01658 -0.00223 -0.01820 0.00382 -0.01469 2.00189 A17 2.03824 -0.00134 -0.01018 0.00235 -0.00812 2.03012 A18 1.91909 -0.00193 -0.01659 -0.00006 -0.01667 1.90242 A19 1.91469 -0.00035 0.00165 -0.01659 -0.01487 1.89982 A20 1.92038 0.00057 -0.00507 0.00425 -0.00076 1.91963 A21 1.90863 0.00054 0.01284 -0.00626 0.00632 1.91495 A22 1.90280 0.00135 0.00463 0.01301 0.01741 1.92021 A23 1.89802 -0.00015 0.00316 0.00582 0.00866 1.90669 A24 1.93401 0.00042 0.00066 -0.00162 -0.00096 1.93305 A25 1.93314 0.00048 0.00358 -0.00252 0.00106 1.93420 A26 1.94912 -0.00107 -0.00975 0.00329 -0.00645 1.94267 A27 1.86449 -0.00075 -0.00947 0.00334 -0.00612 1.85836 A28 1.89129 0.00044 0.00744 -0.00169 0.00576 1.89705 A29 1.88897 0.00050 0.00776 -0.00077 0.00701 1.89598 A30 1.89904 0.00055 -0.00207 -0.01101 -0.01166 1.88738 A31 1.86061 0.00152 0.01087 0.00571 0.01286 1.87348 A32 1.89440 -0.00011 0.01122 0.00630 0.01666 1.91106 A33 2.06239 -0.00416 -0.01512 -0.02913 -0.04323 2.01915 A34 1.86207 -0.00047 -0.02223 0.01032 -0.01165 1.85042 A35 1.88041 0.00290 0.02052 0.02034 0.04034 1.92075 A36 1.91740 -0.00151 -0.00963 -0.00556 -0.01465 1.90275 A37 1.83300 0.00130 0.00881 -0.00154 0.00617 1.83917 A38 1.92522 0.00020 0.00658 0.00198 0.00878 1.93400 A39 1.98445 -0.00036 0.00019 -0.00106 -0.00016 1.98429 A40 1.90829 0.00115 0.00385 0.00732 0.01098 1.91927 A41 1.89420 -0.00078 -0.00949 -0.00141 -0.01098 1.88322 A42 1.96817 0.00180 0.00121 0.00880 0.01054 1.97871 A43 1.92385 -0.00100 -0.01655 0.00235 -0.01332 1.91053 A44 1.91975 0.00056 0.01285 0.00310 0.01553 1.93528 A45 1.80867 -0.00119 -0.00590 -0.00575 -0.01389 1.79477 A46 1.92155 -0.00043 -0.00035 -0.00072 -0.00092 1.92063 A47 1.91908 0.00015 0.00792 -0.00870 -0.00024 1.91884 A48 1.81709 -0.00042 0.00532 0.00464 0.00614 1.82323 A49 1.93690 0.00033 -0.00486 0.00190 -0.00219 1.93471 A50 1.95093 -0.00029 -0.01231 0.00675 -0.00421 1.94672 A51 1.92268 -0.00037 -0.01356 -0.00172 -0.01386 1.90882 A52 1.93751 0.00038 0.00779 -0.00339 0.00533 1.94283 A53 1.89819 0.00034 0.01649 -0.00770 0.00819 1.90637 A54 2.17091 -0.00373 0.00077 -0.01135 -0.01186 2.15905 A55 2.10863 0.00933 0.02492 0.01148 0.03496 2.14359 A56 2.00339 -0.00556 -0.02585 0.00190 -0.02450 1.97890 A57 2.09455 0.00379 0.01424 -0.00280 0.01136 2.10591 A58 2.17972 0.00127 0.01207 -0.00034 0.01165 2.19138 A59 2.00887 -0.00505 -0.02634 0.00333 -0.02299 1.98588 A60 2.07323 -0.00254 -0.01653 0.00093 -0.01548 2.05775 A61 2.15462 0.00048 0.00528 0.00055 0.00595 2.16056 A62 2.05530 0.00206 0.01123 -0.00142 0.00957 2.06487 A63 2.16966 0.00075 0.00319 -0.00275 0.00033 2.16999 A64 2.00902 -0.00219 -0.02459 0.00732 -0.01725 1.99177 A65 2.10450 0.00144 0.02144 -0.00456 0.01691 2.12141 D1 3.02682 -0.00075 -0.01626 0.01303 -0.00136 3.02545 D2 1.09741 0.00208 0.02739 0.00247 0.02810 1.12550 D3 -1.09584 0.00017 0.00196 0.00855 0.01040 -1.08545 D4 -1.02411 0.00328 0.04139 0.00475 0.04517 -0.97894 D5 0.84049 -0.00284 -0.02335 0.02216 -0.00036 0.84013 D6 3.04357 0.00159 0.01197 0.01128 0.02340 3.06697 D7 -2.99746 -0.00163 -0.01183 0.03042 0.01951 -2.97795 D8 1.40337 0.00528 0.05289 0.01910 0.07124 1.47461 D9 -0.77515 0.00082 0.02072 0.02619 0.04674 -0.72841 D10 -3.11532 -0.00091 -0.00849 -0.02766 -0.03611 3.13175 D11 1.06817 -0.00015 -0.01503 -0.00945 -0.02463 1.04354 D12 -1.01925 -0.00009 -0.01681 -0.00892 -0.02561 -1.04486 D13 -1.15606 -0.00141 -0.05326 -0.04570 -0.09985 -1.25591 D14 3.11516 -0.00038 -0.03580 -0.04538 -0.08044 3.03473 D15 0.99620 -0.00028 -0.04354 -0.03808 -0.08148 0.91472 D16 -2.81612 0.00304 0.06705 0.09768 0.16478 -2.65134 D17 -0.57413 -0.00074 0.05429 0.05820 0.11254 -0.46159 D18 1.44712 0.00336 0.08838 0.08795 0.17599 1.62311 D19 2.81190 0.00010 -0.02639 -0.01677 -0.04342 2.76848 D20 0.67134 0.00058 -0.02669 -0.01152 -0.03886 0.63248 D21 -1.36641 0.00069 -0.02353 -0.00999 -0.03370 -1.40011 D22 1.22446 0.00011 -0.03779 0.01337 -0.02479 1.19968 D23 -0.89881 0.00064 -0.03962 0.03617 -0.00245 -0.90126 D24 -3.01803 0.00000 -0.03775 0.02067 -0.01731 -3.03533 D25 -1.80937 0.00004 -0.01623 0.01385 -0.00302 -1.81239 D26 2.35054 0.00057 -0.01805 0.03664 0.01931 2.36986 D27 0.23133 -0.00006 -0.01619 0.02114 0.00446 0.23579 D28 -0.00753 0.00196 0.02099 0.08058 0.10055 0.09302 D29 -3.12523 -0.00016 0.03386 -0.01724 0.01648 -3.10875 D30 3.02520 0.00192 -0.00142 0.08107 0.07858 3.10379 D31 -0.09250 -0.00020 0.01145 -0.01675 -0.00548 -0.09798 D32 3.09194 -0.00014 -0.01462 0.00193 -0.01371 3.07824 D33 -0.04611 -0.00041 -0.02015 -0.00252 -0.02314 -0.06925 D34 0.05794 0.00049 0.00779 0.00410 0.01163 0.06957 D35 -3.08011 0.00023 0.00226 -0.00035 0.00220 -3.07792 D36 -3.03092 -0.00174 -0.01088 -0.06964 -0.08173 -3.11265 D37 0.08772 0.00011 -0.02330 0.02401 0.00080 0.08851 D38 0.07081 -0.00194 -0.02294 -0.07028 -0.09404 -0.02323 D39 -3.09374 -0.00009 -0.03535 0.02338 -0.01151 -3.10525 D40 3.09372 0.00019 0.01085 0.00386 0.01493 3.10865 D41 -0.03834 -0.00024 0.01623 -0.01696 -0.00073 -0.03907 D42 -0.00758 0.00041 0.02312 0.00448 0.02752 0.01994 D43 -3.13964 -0.00002 0.02850 -0.01635 0.01186 -3.12778 D44 1.16172 0.00072 -0.01211 0.14394 0.13212 1.29384 D45 -3.07319 0.00110 -0.00741 0.13753 0.12988 -2.94332 D46 -0.95336 0.00070 -0.01667 0.14034 0.12363 -0.82973 D47 -3.01811 -0.00057 -0.01212 0.11953 0.10758 -2.91054 D48 -0.96984 -0.00019 -0.00741 0.11312 0.10533 -0.86451 D49 1.14999 -0.00060 -0.01668 0.11593 0.09909 1.24908 D50 -0.94498 0.00036 0.00160 0.13059 0.13260 -0.81238 D51 1.10329 0.00074 0.00630 0.12418 0.13036 1.23365 D52 -3.06006 0.00033 -0.00296 0.12700 0.12411 -2.93595 D53 1.01538 -0.00021 -0.00195 0.00003 -0.00186 1.01352 D54 -2.13602 -0.00005 -0.00342 0.00725 0.00377 -2.13225 D55 -1.05069 0.00014 0.00713 -0.00150 0.00569 -1.04501 D56 2.08109 0.00031 0.00566 0.00573 0.01132 2.09241 D57 3.12572 -0.00009 0.00135 -0.00101 0.00042 3.12614 D58 -0.02568 0.00008 -0.00011 0.00622 0.00605 -0.01963 D59 0.23881 0.00092 -0.05665 -0.07991 -0.13690 0.10190 D60 2.30684 0.00041 -0.07203 -0.07834 -0.15082 2.15602 D61 -1.85394 0.00087 -0.06288 -0.08217 -0.14480 -1.99874 D62 2.38156 0.00001 -0.06086 -0.11021 -0.17119 2.21037 D63 -1.83360 -0.00051 -0.07623 -0.10864 -0.18510 -2.01870 D64 0.28881 -0.00005 -0.06709 -0.11247 -0.17908 0.10973 D65 -1.79182 -0.00113 -0.08402 -0.10009 -0.18477 -1.97659 D66 0.27622 -0.00165 -0.09940 -0.09852 -0.19869 0.07753 D67 2.39862 -0.00119 -0.09025 -0.10235 -0.19267 2.20596 D68 -2.57313 0.00055 0.01345 -0.04068 -0.02680 -2.59992 D69 -0.49298 -0.00046 -0.00959 -0.03690 -0.04599 -0.53898 D70 1.55880 -0.00113 -0.00373 -0.05044 -0.05409 1.50471 D71 1.61342 0.00175 0.01933 -0.03223 -0.01278 1.60065 D72 -2.58962 0.00074 -0.00371 -0.02844 -0.03197 -2.62159 D73 -0.53784 0.00007 0.00215 -0.04199 -0.04007 -0.57791 D74 -0.51424 0.00109 0.02120 -0.03987 -0.01874 -0.53299 D75 1.56590 0.00007 -0.00184 -0.03609 -0.03794 1.52796 D76 -2.66550 -0.00060 0.00402 -0.04963 -0.04604 -2.71154 D77 2.25991 0.00053 0.02805 0.07726 0.10510 2.36501 D78 0.18216 0.00056 0.03748 0.07328 0.11106 0.29322 D79 -1.92148 0.00013 0.02057 0.08629 0.10655 -1.81494 D80 0.14959 -0.00040 0.03882 0.06901 0.10708 0.25667 D81 -1.92816 -0.00036 0.04825 0.06503 0.11303 -1.81512 D82 2.25139 -0.00080 0.03135 0.07804 0.10852 2.35991 D83 -1.90391 0.00068 0.03868 0.07698 0.11563 -1.78828 D84 2.30152 0.00071 0.04811 0.07299 0.12158 2.42311 D85 0.19788 0.00028 0.03120 0.08600 0.11707 0.31496 D86 -0.00596 -0.00024 0.00558 -0.01293 -0.00734 -0.01330 D87 -3.13830 -0.00039 0.00697 -0.01976 -0.01265 3.13223 D88 3.12557 0.00023 -0.00011 0.00904 0.00920 3.13477 D89 -0.00677 0.00008 0.00129 0.00222 0.00389 -0.00288 D90 -3.13653 -0.00027 -0.01143 -0.00364 -0.01495 3.13170 D91 0.00134 -0.00001 -0.00593 0.00106 -0.00492 -0.00358 D92 -0.00466 -0.00013 -0.01300 0.00353 -0.00942 -0.01408 D93 3.13321 0.00014 -0.00749 0.00823 0.00061 3.13382 Item Value Threshold Converged? Maximum Force 0.035214 0.002500 NO RMS Force 0.004945 0.001667 NO Maximum Displacement 0.881932 0.010000 NO RMS Displacement 0.183623 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.597176 0.000000 3 O 1.597170 2.467606 0.000000 4 O 1.611502 2.462441 2.564602 0.000000 5 O 5.761014 4.451676 6.838057 6.341415 0.000000 6 O 4.413742 2.935715 5.063259 4.493501 3.583648 7 O 1.473823 2.643863 2.564229 2.609469 5.981370 8 O 6.408093 5.280812 7.402906 5.856288 4.561836 9 O 9.524576 8.503929 9.944838 8.711251 8.665466 10 N 6.600575 5.218946 7.171351 6.351249 4.814032 11 N 7.791826 6.692145 8.461069 7.076736 6.512981 12 C 2.633695 1.434216 3.843164 3.029778 3.334431 13 C 9.371303 8.172643 9.436581 8.954941 8.490439 14 C 5.813028 4.294930 6.433082 5.889110 3.556262 15 C 3.920052 2.399031 4.814472 4.348906 2.481627 16 C 5.179338 3.792850 6.256479 5.476328 1.420011 17 C 6.282260 4.784491 7.161762 6.453748 2.414061 18 C 6.772794 5.562975 7.541878 6.244192 5.142643 19 C 8.554156 7.439467 9.003716 7.868910 7.501427 20 C 8.317147 7.083675 8.588949 7.865993 7.206005 21 C 7.393693 6.040722 7.707677 7.147373 5.984624 22 H 2.164677 2.624762 0.970213 2.682587 7.009874 23 H 2.160510 3.337971 2.948157 0.970907 7.142463 24 H 5.386230 4.267739 6.571239 6.037133 0.969880 25 H 8.157098 7.176774 8.929436 7.296473 6.969563 26 H 2.880469 2.068831 4.250658 3.489318 3.078453 27 H 2.897722 2.081218 4.191793 2.673135 3.916806 28 H 10.357201 9.127261 10.485799 9.914646 9.077803 29 H 9.436469 8.375252 9.406739 8.901087 9.179490 30 H 9.346793 8.096877 9.291875 9.104178 8.428063 31 H 6.230853 4.668491 6.634033 6.491411 3.962816 32 H 4.109110 2.561886 4.770585 4.878145 2.539527 33 H 5.226742 4.045674 6.480469 5.269721 2.082600 34 H 6.934359 5.389932 7.725831 7.291778 2.415622 35 H 6.972357 5.558775 7.945446 6.943526 3.042777 36 H 7.424858 6.014743 7.582829 7.387111 6.002402 6 7 8 9 10 6 O 0.000000 7 O 5.473175 0.000000 8 O 3.023250 7.292644 0.000000 9 O 6.049436 10.776580 4.568202 0.000000 10 N 2.331132 7.714375 2.311194 4.050474 0.000000 11 N 4.176165 8.917325 2.288078 2.282041 2.328729 12 C 2.390387 3.304735 4.220081 7.995846 4.569652 13 C 5.665371 10.716544 5.595927 2.896421 3.815441 14 C 1.422421 6.804557 2.785830 5.505077 1.456376 15 C 1.423093 4.667635 3.676557 7.342184 3.521251 16 C 2.364611 5.689276 3.247941 7.371703 3.582846 17 C 2.395137 6.998104 2.837326 6.369047 2.544950 18 C 2.953735 7.823851 1.218574 3.594314 1.400802 19 C 4.876717 9.790225 3.611723 1.221489 2.831571 20 C 4.440169 9.600775 4.094545 2.390599 2.422996 21 C 3.284976 8.622354 3.558804 3.561158 1.390176 22 H 4.753759 3.400459 7.107488 9.261954 6.694716 23 H 5.450083 2.743077 6.617360 9.399216 7.251867 24 H 4.036221 5.391519 5.035062 9.315949 5.525008 25 H 4.860046 9.218672 2.472175 2.479543 3.235060 26 H 3.330236 3.026311 4.855669 8.918199 5.431028 27 H 2.547817 3.653698 3.640193 7.425444 4.398374 28 H 6.500606 11.675039 6.075418 2.873167 4.450411 29 H 6.100173 10.833640 6.050690 2.904929 4.446990 30 H 5.662027 10.689580 6.096416 3.969513 4.042028 31 H 2.066679 7.244650 3.838172 5.910998 2.051613 32 H 2.086829 4.772079 4.658269 8.057362 4.113021 33 H 2.839585 5.664473 2.810400 7.269403 3.860378 34 H 3.162037 7.577970 3.868272 7.039401 3.244822 35 H 3.104747 7.673260 2.323751 5.928804 2.600504 36 H 3.397843 8.652501 4.389990 4.496790 2.083593 11 12 13 14 15 11 N 0.000000 12 C 5.965524 0.000000 13 C 3.779498 7.966268 0.000000 14 C 3.675168 3.606650 4.978098 0.000000 15 C 5.317423 1.512044 7.030917 2.298929 0.000000 16 C 5.197180 2.562292 7.351211 2.438450 1.548413 17 C 4.333753 3.740604 6.181348 1.549118 2.410770 18 C 1.385665 4.726221 4.377670 2.455122 3.985712 19 C 1.402866 6.907156 2.541055 4.285875 6.169430 20 C 2.401594 6.709293 1.501977 3.733113 5.790238 21 C 2.671474 5.642707 2.516508 2.466333 4.587116 22 H 7.929177 3.985609 8.669635 6.093072 4.780420 23 H 7.820590 3.886417 9.773216 6.835620 5.268687 24 H 7.113636 3.153916 9.252326 4.283588 2.746599 25 H 1.014279 6.372168 4.591817 4.474295 5.886723 26 H 6.803275 1.097940 8.963530 4.374759 2.147557 27 H 5.388276 1.095601 7.751295 3.748137 2.149622 28 H 4.122230 8.820054 1.095807 5.666370 7.827092 29 H 4.127666 8.285373 1.095975 5.630846 7.510248 30 H 4.557057 7.998005 1.094298 4.955748 6.977949 31 H 4.378685 4.224235 4.819353 1.097936 2.828106 32 H 6.143820 2.153966 7.381755 2.735126 1.102294 33 H 5.007376 2.646269 7.670563 3.043731 2.184552 34 H 5.157220 4.448410 6.538172 2.190800 3.020256 35 H 3.849727 4.399640 6.152344 2.196058 3.264511 36 H 3.752798 5.774360 2.771594 2.578618 4.612782 16 17 18 19 20 16 C 0.000000 17 C 1.535581 0.000000 18 C 3.814613 3.024224 0.000000 19 C 6.215388 5.195891 2.516074 0.000000 20 C 6.004636 4.876484 2.876091 1.463967 0.000000 21 C 4.839611 3.712339 2.429618 2.416427 1.349754 22 H 6.280768 7.004874 7.107798 8.357137 7.904421 23 H 6.327239 7.356259 7.055653 8.623964 8.699732 24 H 1.957717 3.256837 5.739975 8.168700 7.940504 25 H 5.659397 4.937257 2.030618 2.063602 3.320343 26 H 2.729423 4.160639 5.522933 7.829172 7.673610 27 H 2.898445 3.939615 4.252787 6.416700 6.433132 28 H 7.979451 6.703867 4.879167 2.820286 2.150177 29 H 7.968825 6.925141 4.859275 2.834032 2.151131 30 H 7.389437 6.210867 4.894777 3.468636 2.155896 31 H 3.133252 2.184376 3.332392 4.701555 3.823489 32 H 2.159137 2.858795 4.831229 6.857246 6.273981 33 H 1.099122 2.171947 3.682741 6.191373 6.237586 34 H 2.160021 1.092954 3.935805 5.868713 5.373854 35 H 2.181286 1.088486 2.649676 4.836720 4.777990 36 H 5.007464 3.888820 3.365052 3.423166 2.128428 21 22 23 24 25 21 C 0.000000 22 H 7.098371 0.000000 23 H 8.044381 3.176842 0.000000 24 H 6.735986 6.867945 6.759883 0.000000 25 H 3.685681 8.435091 7.958040 7.497552 0.000000 26 H 6.577088 4.610642 4.187460 2.592679 7.142313 27 H 5.523013 4.234021 3.486557 3.769149 5.663389 28 H 3.241471 9.735374 10.728852 9.881277 4.823536 29 H 3.230217 8.580956 9.658329 9.880934 4.828671 30 H 2.652353 8.523157 9.958055 9.212354 5.455155 31 H 2.474724 6.253923 7.458406 4.746606 5.275326 32 H 4.986725 4.785324 5.791668 2.820777 6.801783 33 H 5.221251 6.533803 6.038577 2.289741 5.281414 34 H 4.165699 7.597486 8.207427 3.376394 5.815072 35 H 3.821566 7.769149 7.801514 3.821179 4.314708 36 H 1.084631 6.967746 8.315642 6.780696 4.766511 26 27 28 29 30 26 H 0.000000 27 H 1.788517 0.000000 28 H 9.780716 8.579701 0.000000 29 H 9.327498 7.994853 1.755904 0.000000 30 H 8.988017 7.928434 1.779587 1.779035 0.000000 31 H 4.975349 4.557043 5.523258 5.541003 4.561220 32 H 2.562614 3.056889 8.196468 7.902914 7.166515 33 H 2.714875 2.605826 8.264048 8.223713 7.855160 34 H 4.753250 4.830904 6.998105 7.378588 6.426148 35 H 4.785260 4.365280 6.541374 6.911961 6.343005 36 H 6.696226 5.848594 3.547652 3.525764 2.452482 31 32 33 34 35 31 H 0.000000 32 H 2.847227 0.000000 33 H 3.940921 3.043145 0.000000 34 H 2.315961 3.094909 2.983419 0.000000 35 H 2.955400 3.876843 2.328448 1.778455 0.000000 36 H 2.114447 4.770782 5.587652 4.116235 4.236433 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.175205 -1.195587 0.040745 2 8 0 2.947758 -0.345619 -0.526615 3 8 0 4.392247 -2.250263 -1.138875 4 8 0 3.442220 -1.998948 1.229980 5 8 0 1.265447 3.767402 -0.261464 6 8 0 0.107424 0.392969 -0.600162 7 8 0 5.411419 -0.489440 0.421913 8 8 0 -1.604383 0.909422 1.837672 9 8 0 -5.265126 -1.742938 1.180088 10 7 0 -2.208995 0.436242 -0.342273 11 7 0 -3.446052 -0.391447 1.448704 12 6 0 2.312035 0.649426 0.287459 13 6 0 -5.014598 -1.761031 -1.705422 14 6 0 -1.061885 1.151513 -0.884080 15 6 0 1.201040 1.298741 -0.506492 16 6 0 0.623534 2.572349 0.158334 17 6 0 -0.834256 2.577862 -0.324187 18 6 0 -2.342464 0.345124 1.049176 19 6 0 -4.355983 -1.113037 0.661705 20 6 0 -4.099748 -1.015494 -0.776358 21 6 0 -3.055783 -0.267236 -1.191189 22 1 0 3.589770 -2.757554 -1.338875 23 1 0 4.086600 -2.466882 1.785383 24 1 0 2.151960 3.795386 0.130938 25 1 0 -3.580664 -0.442498 2.452714 26 1 0 3.056459 1.405527 0.569620 27 1 0 1.904946 0.187631 1.193750 28 1 0 -6.053596 -1.441772 -1.566311 29 1 0 -4.989366 -2.836690 -1.496902 30 1 0 -4.735583 -1.601041 -2.751386 31 1 0 -1.216512 1.193722 -1.970253 32 1 0 1.566939 1.575880 -1.508672 33 1 0 0.655852 2.473814 1.252553 34 1 0 -0.953022 3.327885 -1.110258 35 1 0 -1.520037 2.801314 0.491029 36 1 0 -2.813893 -0.164439 -2.243495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4478349 0.1307125 0.1148927 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1943.9352892315 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.83644486 A.U. after 14 cycles Convg = 0.7978D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009827067 RMS 0.001393848 Step number 5 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00238 0.00251 0.00797 0.01307 0.01315 Eigenvalues --- 0.01372 0.02021 0.02069 0.02451 0.02480 Eigenvalues --- 0.02521 0.02591 0.02655 0.02815 0.02841 Eigenvalues --- 0.02888 0.02990 0.03518 0.04269 0.04712 Eigenvalues --- 0.04943 0.05203 0.05310 0.05349 0.05401 Eigenvalues --- 0.05514 0.05519 0.05714 0.05822 0.05999 Eigenvalues --- 0.06893 0.07470 0.07646 0.07809 0.08319 Eigenvalues --- 0.08704 0.11601 0.12210 0.13831 0.14139 Eigenvalues --- 0.14402 0.15000 0.15716 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16037 Eigenvalues --- 0.17030 0.17289 0.19530 0.20287 0.21368 Eigenvalues --- 0.22021 0.22142 0.22904 0.23758 0.24658 Eigenvalues --- 0.24926 0.24978 0.25014 0.25243 0.25780 Eigenvalues --- 0.26970 0.27336 0.27741 0.28172 0.33550 Eigenvalues --- 0.33927 0.34243 0.34259 0.34266 0.34454 Eigenvalues --- 0.34493 0.34580 0.34666 0.34702 0.37166 Eigenvalues --- 0.38166 0.38665 0.40687 0.41667 0.47315 Eigenvalues --- 0.48518 0.49615 0.51233 0.51786 0.54641 Eigenvalues --- 0.56275 0.60972 0.62440 0.64338 0.69156 Eigenvalues --- 0.77158 0.82284 0.93948 0.94070 0.96578 Eigenvalues --- 0.99730 1.029891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.914 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.17824 -0.17824 Cosine: 0.914 > 0.500 Length: 1.093 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.14938421 RMS(Int)= 0.00858644 Iteration 2 RMS(Cart)= 0.01227655 RMS(Int)= 0.00118166 Iteration 3 RMS(Cart)= 0.00010212 RMS(Int)= 0.00117849 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00117849 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01822 0.00601 0.00982 0.02215 0.03197 3.05019 R2 3.01821 0.00843 0.01049 0.02579 0.03628 3.05450 R3 3.04530 0.00983 0.01213 0.02953 0.04166 3.08696 R4 2.78512 -0.00010 0.00022 0.00137 0.00158 2.78671 R5 2.71028 0.00421 0.00722 0.01847 0.02569 2.73597 R6 1.83344 0.00136 0.00456 0.00905 0.01361 1.84704 R7 1.83475 0.00074 0.00498 0.00849 0.01347 1.84822 R8 2.68343 -0.00002 -0.00058 -0.00055 -0.00112 2.68231 R9 1.83281 0.00003 -0.00051 -0.00085 -0.00136 1.83145 R10 2.68799 -0.00020 -0.00170 -0.00014 -0.00222 2.68577 R11 2.68926 0.00147 -0.00044 0.00470 0.00571 2.69496 R12 2.30277 0.00245 -0.00142 0.00107 -0.00035 2.30242 R13 2.30828 0.00032 -0.00184 -0.00181 -0.00365 2.30463 R14 2.75215 0.00398 0.00240 0.01401 0.01642 2.76857 R15 2.64713 0.00196 0.00315 0.00882 0.01211 2.65924 R16 2.62705 -0.00147 0.00212 0.00022 0.00237 2.62942 R17 2.61853 -0.00076 0.00380 0.00452 0.00842 2.62695 R18 2.65103 0.00163 0.00572 0.01136 0.01706 2.66809 R19 1.91671 -0.00001 0.00381 0.00574 0.00956 1.92627 R20 2.85735 0.00041 -0.00125 -0.00052 -0.00177 2.85558 R21 2.07481 -0.00006 -0.00034 -0.00058 -0.00092 2.07388 R22 2.07039 -0.00057 -0.00005 -0.00196 -0.00202 2.06837 R23 2.83833 -0.00020 0.00259 0.00311 0.00569 2.84402 R24 2.07078 -0.00001 0.00021 0.00029 0.00050 2.07128 R25 2.07109 -0.00001 0.00012 0.00019 0.00031 2.07140 R26 2.06792 -0.00002 -0.00005 -0.00010 -0.00015 2.06778 R27 2.92741 0.00081 0.00020 0.00309 0.00160 2.92901 R28 2.07480 -0.00027 -0.00038 -0.00139 -0.00176 2.07303 R29 2.92608 -0.00049 0.00024 -0.00261 -0.00113 2.92494 R30 2.08303 -0.00042 0.00011 -0.00112 -0.00101 2.08203 R31 2.90183 0.00011 -0.00086 -0.00455 -0.00594 2.89589 R32 2.07704 -0.00078 0.00004 -0.00245 -0.00241 2.07463 R33 2.06538 0.00060 -0.00018 0.00186 0.00167 2.06706 R34 2.05694 -0.00085 0.00028 -0.00252 -0.00224 2.05470 R35 2.76650 -0.00032 0.00538 0.00691 0.01214 2.77864 R36 2.55067 0.00115 -0.00096 0.00101 -0.00006 2.55061 R37 2.04966 0.00038 0.00456 0.00759 0.01214 2.06180 A1 1.76551 -0.00007 -0.00628 -0.00908 -0.01547 1.75004 A2 1.74964 0.00027 -0.00468 -0.00642 -0.01124 1.73839 A3 2.07317 -0.00025 0.00519 0.00645 0.01170 2.08487 A4 1.85215 0.00002 -0.00185 -0.00353 -0.00558 1.84657 A5 1.97514 0.00046 0.00292 0.00712 0.01008 1.98522 A6 2.01475 -0.00041 0.00276 0.00231 0.00508 2.01983 A7 2.10393 -0.00138 -0.00824 -0.01747 -0.02570 2.07822 A8 1.96613 -0.00003 -0.01079 -0.01496 -0.02575 1.94039 A9 1.93964 0.00011 -0.00887 -0.01243 -0.02130 1.91834 A10 1.89427 -0.00033 0.00236 0.00083 0.00319 1.89746 A11 1.88121 0.00110 0.00263 0.02106 0.01706 1.89827 A12 2.06750 0.00432 -0.00576 0.01194 0.00587 2.07337 A13 2.09570 -0.00332 0.00275 -0.01313 -0.01070 2.08500 A14 2.11253 -0.00105 0.00259 -0.00225 0.00042 2.11295 A15 2.25010 -0.00018 0.00391 0.00486 0.00897 2.25907 A16 2.00189 0.00052 -0.00257 -0.00022 -0.00290 1.99900 A17 2.03012 -0.00034 -0.00142 -0.00484 -0.00637 2.02375 A18 1.90242 0.00047 -0.00291 -0.00237 -0.00529 1.89713 A19 1.89982 -0.00010 -0.00260 -0.00089 -0.00348 1.89633 A20 1.91963 -0.00012 -0.00013 -0.00402 -0.00415 1.91548 A21 1.91495 0.00026 0.00110 0.00614 0.00719 1.92214 A22 1.92021 -0.00075 0.00304 -0.00323 -0.00023 1.91998 A23 1.90669 0.00025 0.00151 0.00442 0.00587 1.91256 A24 1.93305 0.00000 -0.00017 0.00010 -0.00007 1.93298 A25 1.93420 0.00003 0.00019 0.00062 0.00081 1.93501 A26 1.94267 0.00009 -0.00113 -0.00147 -0.00259 1.94008 A27 1.85836 0.00006 -0.00107 -0.00056 -0.00163 1.85673 A28 1.89705 -0.00008 0.00101 0.00065 0.00165 1.89871 A29 1.89598 -0.00010 0.00122 0.00071 0.00194 1.89791 A30 1.88738 -0.00063 -0.00204 -0.00062 -0.00043 1.88695 A31 1.87348 -0.00066 0.00225 0.01251 0.00881 1.88229 A32 1.91106 0.00045 0.00291 0.00245 0.00673 1.91779 A33 2.01915 0.00325 -0.00755 0.01720 0.01180 2.03095 A34 1.85042 -0.00141 -0.00203 -0.02088 -0.02391 1.82651 A35 1.92075 -0.00104 0.00705 -0.01108 -0.00317 1.91758 A36 1.90275 0.00061 -0.00256 -0.00001 -0.00173 1.90102 A37 1.83917 -0.00038 0.00108 0.00096 0.00005 1.83922 A38 1.93400 -0.00025 0.00153 0.00125 0.00308 1.93708 A39 1.98429 0.00047 -0.00003 0.00173 0.00321 1.98750 A40 1.91927 -0.00059 0.00192 -0.00546 -0.00392 1.91535 A41 1.88322 0.00014 -0.00192 0.00189 -0.00035 1.88287 A42 1.97871 -0.00091 0.00184 -0.00194 0.00145 1.98016 A43 1.91053 0.00063 -0.00233 0.00127 0.00051 1.91104 A44 1.93528 0.00036 0.00271 0.01037 0.01220 1.94748 A45 1.79477 0.00040 -0.00243 -0.00979 -0.01652 1.77825 A46 1.92063 0.00020 -0.00016 0.00074 0.00125 1.92188 A47 1.91884 -0.00071 -0.00004 -0.00224 -0.00131 1.91753 A48 1.82323 0.00044 0.00107 -0.00002 -0.00726 1.81597 A49 1.93471 -0.00029 -0.00038 -0.00790 -0.00645 1.92826 A50 1.94672 0.00023 -0.00074 0.01035 0.01233 1.95905 A51 1.90882 0.00008 -0.00242 -0.01040 -0.01067 1.89815 A52 1.94283 -0.00032 0.00093 0.00995 0.01352 1.95635 A53 1.90637 -0.00013 0.00143 -0.00227 -0.00216 1.90421 A54 2.15905 0.00216 -0.00207 0.00947 0.00617 2.16522 A55 2.14359 -0.00269 0.00611 -0.00378 0.00111 2.14470 A56 1.97890 0.00067 -0.00428 -0.00080 -0.00573 1.97316 A57 2.10591 0.00015 0.00198 0.00280 0.00477 2.11068 A58 2.19138 0.00011 0.00204 0.00364 0.00566 2.19704 A59 1.98588 -0.00026 -0.00401 -0.00633 -0.01045 1.97543 A60 2.05775 -0.00003 -0.00270 -0.00402 -0.00667 2.05108 A61 2.16056 0.00015 0.00104 0.00217 0.00327 2.16384 A62 2.06487 -0.00012 0.00167 0.00182 0.00334 2.06820 A63 2.16999 0.00100 0.00006 0.00502 0.00511 2.17510 A64 1.99177 -0.00033 -0.00301 -0.00568 -0.00871 1.98306 A65 2.12141 -0.00067 0.00295 0.00064 0.00357 2.12498 D1 3.02545 0.00042 -0.00024 0.00905 0.00899 3.03444 D2 1.12550 0.00034 0.00491 0.01684 0.02157 1.14708 D3 -1.08545 0.00081 0.00182 0.01498 0.01678 -1.06866 D4 -0.97894 0.00050 0.00789 0.02340 0.03118 -0.94776 D5 0.84013 0.00078 -0.00006 0.01235 0.01237 0.85250 D6 3.06697 0.00059 0.00409 0.01758 0.02169 3.08866 D7 -2.97795 0.00142 0.00341 0.03027 0.03376 -2.94419 D8 1.47461 0.00139 0.01244 0.04318 0.05555 1.53016 D9 -0.72841 0.00106 0.00816 0.03502 0.04317 -0.68524 D10 3.13175 0.00020 -0.00631 -0.01143 -0.01773 3.11402 D11 1.04354 -0.00034 -0.00430 -0.01694 -0.02127 1.02227 D12 -1.04486 -0.00050 -0.00447 -0.01937 -0.02382 -1.06868 D13 -1.25591 -0.00031 -0.01744 -0.06539 -0.08451 -1.34042 D14 3.03473 -0.00068 -0.01405 -0.05298 -0.06531 2.96942 D15 0.91472 -0.00045 -0.01423 -0.05774 -0.07201 0.84271 D16 -2.65134 -0.00158 0.02878 0.12880 0.15782 -2.49352 D17 -0.46159 0.00158 0.01966 0.15721 0.17762 -0.28397 D18 1.62311 0.00019 0.03074 0.15258 0.18284 1.80594 D19 2.76848 -0.00061 -0.00758 -0.05774 -0.06609 2.70238 D20 0.63248 -0.00128 -0.00679 -0.06035 -0.06900 0.56348 D21 -1.40011 -0.00111 -0.00589 -0.06374 -0.07014 -1.47025 D22 1.19968 -0.00075 -0.00433 -0.08553 -0.09198 1.10770 D23 -0.90126 -0.00158 -0.00043 -0.11260 -0.11107 -1.01233 D24 -3.03533 -0.00127 -0.00302 -0.09379 -0.09659 -3.13192 D25 -1.81239 -0.00025 -0.00053 -0.05567 -0.05837 -1.87075 D26 2.36986 -0.00107 0.00337 -0.08275 -0.07745 2.29240 D27 0.23579 -0.00077 0.00078 -0.06393 -0.06297 0.17281 D28 0.09302 -0.00115 0.01756 -0.03468 -0.01730 0.07573 D29 -3.10875 0.00131 0.00288 0.05447 0.05749 -3.05125 D30 3.10379 -0.00183 0.01373 -0.06566 -0.05232 3.05147 D31 -0.09798 0.00063 -0.00096 0.02349 0.02247 -0.07551 D32 3.07824 -0.00026 -0.00239 -0.02811 -0.03059 3.04765 D33 -0.06925 -0.00031 -0.00404 -0.03115 -0.03516 -0.10441 D34 0.06957 -0.00014 0.00203 0.00149 0.00342 0.07299 D35 -3.07792 -0.00019 0.00038 -0.00154 -0.00115 -3.07907 D36 -3.11265 0.00168 -0.01428 0.04869 0.03408 -3.07857 D37 0.08851 -0.00095 0.00014 -0.04008 -0.03990 0.04861 D38 -0.02323 0.00158 -0.01643 0.04371 0.02702 0.00379 D39 -3.10525 -0.00105 -0.00201 -0.04506 -0.04696 3.13097 D40 3.10865 0.00019 0.00261 0.01025 0.01290 3.12155 D41 -0.03907 0.00069 -0.00013 0.02843 0.02825 -0.01081 D42 0.01994 0.00027 0.00481 0.01517 0.01995 0.03989 D43 -3.12778 0.00078 0.00207 0.03335 0.03530 -3.09248 D44 1.29384 -0.00059 0.02308 -0.07799 -0.05436 1.23949 D45 -2.94332 -0.00037 0.02268 -0.07573 -0.05349 -2.99681 D46 -0.82973 -0.00030 0.02159 -0.07609 -0.05460 -0.88433 D47 -2.91054 -0.00027 0.01879 -0.07686 -0.05754 -2.96807 D48 -0.86451 -0.00006 0.01840 -0.07460 -0.05667 -0.92118 D49 1.24908 0.00002 0.01731 -0.07497 -0.05778 1.19130 D50 -0.81238 -0.00027 0.02316 -0.06956 -0.04583 -0.85821 D51 1.23365 -0.00005 0.02277 -0.06730 -0.04496 1.18869 D52 -2.93595 0.00002 0.02168 -0.06767 -0.04607 -2.98202 D53 1.01352 0.00016 -0.00033 0.00818 0.00786 1.02137 D54 -2.13225 -0.00000 0.00066 -0.00099 -0.00033 -2.13258 D55 -1.04501 0.00006 0.00099 0.00842 0.00941 -1.03559 D56 2.09241 -0.00010 0.00198 -0.00075 0.00123 2.09364 D57 3.12614 0.00011 0.00007 0.00809 0.00816 3.13429 D58 -0.01963 -0.00004 0.00106 -0.00109 -0.00003 -0.01966 D59 0.10190 -0.00114 -0.02391 -0.18864 -0.21264 -0.11074 D60 2.15602 -0.00094 -0.02634 -0.20477 -0.23225 1.92377 D61 -1.99874 -0.00115 -0.02529 -0.20604 -0.23102 -2.22976 D62 2.21037 -0.00032 -0.02990 -0.16892 -0.19861 2.01176 D63 -2.01870 -0.00013 -0.03233 -0.18506 -0.21822 -2.23692 D64 0.10973 -0.00033 -0.03128 -0.18632 -0.21700 -0.10727 D65 -1.97659 -0.00070 -0.03227 -0.19278 -0.22420 -2.20079 D66 0.07753 -0.00050 -0.03470 -0.20891 -0.24381 -0.16629 D67 2.20596 -0.00071 -0.03365 -0.21018 -0.24259 1.96337 D68 -2.59992 0.00029 -0.00468 -0.05337 -0.05733 -2.65725 D69 -0.53898 0.00085 -0.00803 -0.05879 -0.06603 -0.60500 D70 1.50471 0.00033 -0.00945 -0.06620 -0.07559 1.42912 D71 1.60065 -0.00047 -0.00223 -0.05497 -0.05704 1.54361 D72 -2.62159 0.00009 -0.00558 -0.06039 -0.06574 -2.68733 D73 -0.57791 -0.00043 -0.00700 -0.06779 -0.07530 -0.65320 D74 -0.53299 -0.00013 -0.00327 -0.05051 -0.05390 -0.58689 D75 1.52796 0.00043 -0.00663 -0.05593 -0.06260 1.46536 D76 -2.71154 -0.00009 -0.00804 -0.06333 -0.07216 -2.78370 D77 2.36501 -0.00010 0.01836 0.13855 0.15636 2.52137 D78 0.29322 -0.00003 0.01940 0.15283 0.17274 0.46595 D79 -1.81494 0.00028 0.01861 0.15619 0.17395 -1.64099 D80 0.25667 0.00044 0.01870 0.14556 0.16337 0.42004 D81 -1.81512 0.00050 0.01974 0.15984 0.17975 -1.63538 D82 2.35991 0.00081 0.01896 0.16320 0.18096 2.54087 D83 -1.78828 0.00031 0.02020 0.15083 0.17105 -1.61723 D84 2.42311 0.00037 0.02124 0.16511 0.18743 2.61054 D85 0.31496 0.00068 0.02045 0.16847 0.18864 0.50359 D86 -0.01330 0.00032 -0.00128 0.01120 0.00993 -0.00337 D87 3.13223 0.00047 -0.00221 0.01986 0.01765 -3.13330 D88 3.13477 -0.00022 0.00161 -0.00802 -0.00632 3.12845 D89 -0.00288 -0.00007 0.00068 0.00065 0.00141 -0.00147 D90 3.13170 -0.00006 -0.00261 -0.00501 -0.00754 3.12416 D91 -0.00358 -0.00001 -0.00086 -0.00174 -0.00257 -0.00615 D92 -0.01408 -0.00022 -0.00165 -0.01423 -0.01583 -0.02990 D93 3.13382 -0.00017 0.00011 -0.01097 -0.01086 3.12296 Item Value Threshold Converged? Maximum Force 0.009827 0.002500 NO RMS Force 0.001394 0.001667 YES Maximum Displacement 0.656582 0.010000 NO RMS Displacement 0.153395 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.614092 0.000000 3 O 1.616370 2.479564 0.000000 4 O 1.633546 2.480610 2.592111 0.000000 5 O 5.756177 4.467593 6.874581 6.308169 0.000000 6 O 4.407306 2.905041 5.050574 4.493769 3.600068 7 O 1.474662 2.668476 2.589759 2.633344 5.964901 8 O 6.055909 4.972075 7.097295 5.461605 4.382573 9 O 9.295580 8.330905 9.770800 8.372885 8.580979 10 N 6.536908 5.159262 7.144457 6.233792 4.785747 11 N 7.517017 6.467662 8.236486 6.715392 6.390178 12 C 2.640566 1.447811 3.863037 3.037795 3.305965 13 C 9.394487 8.198869 9.524791 8.875580 8.515750 14 C 5.812837 4.283812 6.441939 5.862656 3.605704 15 C 3.931356 2.404642 4.839004 4.358549 2.481811 16 C 5.191833 3.807142 6.284347 5.468031 1.419418 17 C 6.284462 4.770297 7.160765 6.464742 2.411407 18 C 6.548258 5.366973 7.363229 5.962435 5.017349 19 C 8.373954 7.299921 8.876421 7.590768 7.433767 20 C 8.270233 7.049228 8.596924 7.728079 7.195475 21 C 7.403792 6.050946 7.764883 7.081219 6.004694 22 H 2.170113 2.599790 0.977414 2.691523 7.017251 23 H 2.171017 3.353762 2.990133 0.978033 7.080464 24 H 5.427921 4.345427 6.672935 6.016975 0.969162 25 H 7.771078 6.869362 8.594665 6.813093 6.811165 26 H 2.866033 2.077710 4.253832 3.486347 3.055243 27 H 2.902206 2.089274 4.207633 2.672336 3.855759 28 H 10.351451 9.134446 10.555354 9.794004 9.087504 29 H 9.446182 8.387652 9.473827 8.813570 9.198351 30 H 9.458420 8.194740 9.473571 9.113338 8.495963 31 H 6.307901 4.736087 6.711558 6.513192 4.154382 32 H 4.132006 2.581397 4.818819 4.906115 2.555175 33 H 5.258446 4.074190 6.514086 5.257036 2.089598 34 H 6.816416 5.253167 7.589402 7.206040 2.438484 35 H 7.078052 5.635894 8.040714 7.080553 2.970998 36 H 7.542605 6.117150 7.750040 7.427835 6.078905 6 7 8 9 10 6 O 0.000000 7 O 5.466242 0.000000 8 O 2.951331 6.918323 0.000000 9 O 6.039126 10.522344 4.581673 0.000000 10 N 2.336906 7.641165 2.320583 4.062977 0.000000 11 N 4.140818 8.620231 2.292596 2.291500 2.333402 12 C 2.390558 3.308218 3.899881 7.810580 4.491074 13 C 5.699048 10.729421 5.608625 2.901311 3.822959 14 C 1.421246 6.806439 2.810013 5.523140 1.465063 15 C 1.426112 4.672204 3.482082 7.272009 3.494963 16 C 2.366507 5.704917 3.070300 7.246390 3.495260 17 C 2.402625 6.998575 2.983007 6.435705 2.562353 18 C 2.922023 7.580351 1.218391 3.609681 1.407210 19 C 4.875011 9.590187 3.627180 1.219557 2.845957 20 C 4.457671 9.541421 4.104497 2.398209 2.427344 21 C 3.312759 8.624539 3.566231 3.568171 1.391428 22 H 4.706498 3.417596 6.795636 9.081115 6.642732 23 H 5.455098 2.741187 6.204611 9.034874 7.131775 24 H 4.069457 5.425217 4.726675 9.126616 5.453349 25 H 4.805639 8.802713 2.476725 2.488554 3.244738 26 H 3.338919 3.007295 4.543394 8.727030 5.362183 27 H 2.564479 3.655428 3.263440 7.163068 4.273893 28 H 6.530029 11.655023 6.091831 2.884858 4.456077 29 H 6.131005 10.833123 6.058853 2.898744 4.456877 30 H 5.708886 10.796556 6.107648 3.974393 4.047113 31 H 2.069727 7.341847 3.859525 5.895138 2.040307 32 H 2.091208 4.775664 4.509755 8.077468 4.157815 33 H 2.803518 5.726010 2.456512 6.945353 3.621118 34 H 3.073661 7.461399 4.070040 7.230738 3.333017 35 H 3.202605 7.768886 2.720479 6.049514 2.632979 36 H 3.444276 8.767059 4.398380 4.511586 2.083998 11 12 13 14 15 11 N 0.000000 12 C 5.732540 0.000000 13 C 3.786459 7.949294 0.000000 14 C 3.690081 3.601210 4.982366 0.000000 15 C 5.201843 1.511107 7.068389 2.314651 0.000000 16 C 5.047624 2.563687 7.290669 2.429772 1.547813 17 C 4.418675 3.742726 6.169863 1.549964 2.391900 18 C 1.390122 4.514708 4.391866 2.472402 3.868080 19 C 1.411893 6.751235 2.543998 4.305977 6.114394 20 C 2.406259 6.643921 1.504989 3.737645 5.790869 21 C 2.672581 5.621495 2.521369 2.467334 4.613353 22 H 7.695213 3.974724 8.740184 6.064203 4.773785 23 H 7.438199 3.879479 9.694600 6.809731 5.269019 24 H 6.879748 3.155819 9.242699 4.327515 2.787376 25 H 1.019336 6.067933 4.601376 4.494829 5.731102 26 H 6.570384 1.097452 8.949359 4.388301 2.151586 27 H 5.084831 1.094533 7.659354 3.723351 2.147829 28 H 4.132403 8.777157 1.096072 5.676375 7.851307 29 H 4.130734 8.264396 1.096140 5.631637 7.542851 30 H 4.562453 8.040974 1.094220 4.954472 7.054079 31 H 4.370860 4.300943 4.780159 1.097002 2.934758 32 H 6.101404 2.149895 7.531242 2.789236 1.101762 33 H 4.667205 2.673188 7.427202 2.945734 2.183984 34 H 5.351435 4.353351 6.615831 2.187539 2.902126 35 H 4.047706 4.494177 6.085845 2.204678 3.306807 36 H 3.759762 5.833345 2.783499 2.566770 4.693730 16 17 18 19 20 16 C 0.000000 17 C 1.532438 0.000000 18 C 3.662871 3.106474 0.000000 19 C 6.101142 5.256064 2.533636 0.000000 20 C 5.922366 4.882966 2.887212 1.470392 0.000000 21 C 4.780720 3.697556 2.436581 2.424403 1.349725 22 H 6.269856 6.968419 6.916226 8.217801 7.893740 23 H 6.303229 7.362617 6.762074 8.328881 8.558312 24 H 1.958794 3.250828 5.520432 8.011002 7.879974 25 H 5.494008 5.054722 2.036726 2.071748 3.328654 26 H 2.761751 4.182103 5.316953 7.672144 7.611441 27 H 2.878509 3.959908 3.986078 6.187685 6.298726 28 H 7.900674 6.695245 4.890253 2.823827 2.152978 29 H 7.911922 6.924525 4.876190 2.831409 2.154484 30 H 7.356146 6.171363 4.906946 3.472182 2.156647 31 H 3.216755 2.182105 3.335104 4.688485 3.788874 32 H 2.157962 2.804433 4.776170 6.890560 6.373548 33 H 1.097846 2.167275 3.353356 5.883701 5.974344 34 H 2.150066 1.093839 4.098479 6.043186 5.475945 35 H 2.187198 1.087301 2.865694 4.941716 4.762486 36 H 4.987524 3.828203 3.374021 3.438174 2.135906 21 22 23 24 25 21 C 0.000000 22 H 7.130300 0.000000 23 H 7.979086 3.220113 0.000000 24 H 6.728027 6.935808 6.700489 0.000000 25 H 3.691200 8.098315 7.438289 7.197688 0.000000 26 H 6.563053 4.588110 4.158023 2.603202 6.832504 27 H 5.441218 4.219639 3.472342 3.698914 5.282586 28 H 3.245881 9.788954 10.600942 9.840099 4.842461 29 H 3.235440 8.633782 9.575258 9.865497 4.827025 30 H 2.656211 8.683344 9.975234 9.271500 5.463729 31 H 2.439398 6.277230 7.483907 4.954174 5.276891 32 H 5.107205 4.812235 5.809014 2.913180 6.711838 33 H 5.000401 6.512418 6.012043 2.278726 4.925513 34 H 4.225842 7.428920 8.118988 3.396202 6.047931 35 H 3.763976 7.831089 7.937266 3.747609 4.593181 36 H 1.091056 7.105213 8.363138 6.862804 4.777656 26 27 28 29 30 26 H 0.000000 27 H 1.790967 0.000000 28 H 9.739147 8.451669 0.000000 29 H 9.307070 7.906620 1.755177 0.000000 30 H 9.037229 7.896050 1.780794 1.780344 0.000000 31 H 5.085134 4.586906 5.505496 5.483771 4.516113 32 H 2.541131 3.055565 8.340545 8.039482 7.361786 33 H 2.816979 2.588116 7.985380 7.992848 7.649805 34 H 4.682883 4.776244 7.116689 7.441812 6.455066 35 H 4.887007 4.505632 6.454489 6.893897 6.215429 36 H 6.763912 5.847029 3.560061 3.537755 2.462211 31 32 33 34 35 31 H 0.000000 32 H 3.032950 0.000000 33 H 3.920297 3.051421 0.000000 34 H 2.311868 2.903590 3.013006 0.000000 35 H 2.884642 3.850054 2.369700 1.776844 0.000000 36 H 2.057603 4.955085 5.423817 4.096336 4.090354 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.108738 -1.208811 -0.014351 2 8 0 2.896737 -0.308952 -0.585840 3 8 0 4.363653 -2.184587 -1.277495 4 8 0 3.291014 -2.103400 1.080872 5 8 0 1.249329 3.785421 0.108094 6 8 0 0.106596 0.482252 -0.754297 7 8 0 5.330395 -0.548749 0.482135 8 8 0 -1.346203 0.689276 1.806342 9 8 0 -5.078310 -1.902934 1.220210 10 7 0 -2.194133 0.492884 -0.344832 11 7 0 -3.234500 -0.563093 1.457198 12 6 0 2.248673 0.639678 0.295223 13 6 0 -5.133358 -1.567089 -1.661071 14 6 0 -1.081642 1.240464 -0.936353 15 6 0 1.184442 1.376312 -0.484666 16 6 0 0.552077 2.561638 0.283997 17 6 0 -0.829630 2.661544 -0.371189 18 6 0 -2.186922 0.250592 1.041343 19 6 0 -4.235494 -1.198396 0.690488 20 6 0 -4.123791 -0.922965 -0.749550 21 6 0 -3.122469 -0.125152 -1.176876 22 1 0 3.540197 -2.637993 -1.545230 23 1 0 3.920230 -2.587620 1.651983 24 1 0 2.049658 3.768666 0.654415 25 1 0 -3.245293 -0.761328 2.457014 26 1 0 3.002376 1.346093 0.665779 27 1 0 1.795487 0.110501 1.139378 28 1 0 -6.151726 -1.272819 -1.382315 29 1 0 -5.093496 -2.659354 -1.578060 30 1 0 -4.958751 -1.287169 -2.704371 31 1 0 -1.325173 1.301690 -2.004228 32 1 0 1.613845 1.770072 -1.419784 33 1 0 0.443647 2.307761 1.346566 34 1 0 -0.781935 3.393314 -1.182806 35 1 0 -1.596959 2.964975 0.336877 36 1 0 -2.979738 0.100442 -2.234770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4409566 0.1348943 0.1178445 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1948.5575578794 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.83807259 A.U. after 14 cycles Convg = 0.3980D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005240282 RMS 0.001391219 Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.50D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00241 0.00267 0.00706 0.01304 0.01316 Eigenvalues --- 0.01463 0.02040 0.02094 0.02443 0.02478 Eigenvalues --- 0.02525 0.02592 0.02655 0.02813 0.02843 Eigenvalues --- 0.02894 0.03388 0.03529 0.04284 0.04616 Eigenvalues --- 0.04995 0.05105 0.05310 0.05375 0.05436 Eigenvalues --- 0.05513 0.05568 0.05724 0.05780 0.05968 Eigenvalues --- 0.06847 0.07482 0.07647 0.07817 0.08258 Eigenvalues --- 0.08643 0.11603 0.12021 0.13816 0.14047 Eigenvalues --- 0.14321 0.15390 0.15850 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16061 Eigenvalues --- 0.17278 0.18073 0.19627 0.20111 0.21306 Eigenvalues --- 0.22003 0.22127 0.23058 0.24162 0.24600 Eigenvalues --- 0.24902 0.24954 0.25009 0.25312 0.25713 Eigenvalues --- 0.26822 0.27458 0.27598 0.28151 0.33547 Eigenvalues --- 0.33922 0.34217 0.34249 0.34270 0.34450 Eigenvalues --- 0.34493 0.34580 0.34667 0.34851 0.37236 Eigenvalues --- 0.38235 0.38744 0.40832 0.41671 0.47445 Eigenvalues --- 0.49160 0.50303 0.51237 0.53426 0.54434 Eigenvalues --- 0.56532 0.60998 0.63562 0.64688 0.70199 Eigenvalues --- 0.77157 0.81877 0.93904 0.93983 0.96558 Eigenvalues --- 0.99738 1.033361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.401 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02347050 RMS(Int)= 0.00025575 Iteration 2 RMS(Cart)= 0.00063982 RMS(Int)= 0.00006075 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05019 -0.00486 0.00000 -0.00514 -0.00514 3.04506 R2 3.05450 -0.00419 0.00000 -0.00404 -0.00404 3.05045 R3 3.08696 -0.00349 0.00000 -0.00392 -0.00392 3.08304 R4 2.78671 -0.00213 0.00000 -0.00094 -0.00094 2.78577 R5 2.73597 -0.00170 0.00000 -0.00252 -0.00252 2.73345 R6 1.84704 -0.00489 0.00000 -0.00444 -0.00444 1.84261 R7 1.84822 -0.00524 0.00000 -0.00516 -0.00516 1.84305 R8 2.68231 -0.00001 0.00000 0.00039 0.00039 2.68271 R9 1.83145 0.00023 0.00000 0.00026 0.00026 1.83171 R10 2.68577 -0.00082 0.00000 -0.00131 -0.00132 2.68445 R11 2.69496 0.00119 0.00000 0.00404 0.00399 2.69895 R12 2.30242 0.00113 0.00000 0.00218 0.00218 2.30460 R13 2.30463 0.00052 0.00000 0.00163 0.00163 2.30625 R14 2.76857 0.00157 0.00000 0.00348 0.00348 2.77205 R15 2.65924 -0.00513 0.00000 -0.00664 -0.00661 2.65263 R16 2.62942 -0.00277 0.00000 -0.00371 -0.00371 2.62571 R17 2.62695 -0.00498 0.00000 -0.00593 -0.00590 2.62105 R18 2.66809 -0.00383 0.00000 -0.00439 -0.00439 2.66370 R19 1.92627 -0.00421 0.00000 -0.00490 -0.00490 1.92136 R20 2.85558 0.00010 0.00000 0.00010 0.00010 2.85568 R21 2.07388 -0.00018 0.00000 -0.00014 -0.00014 2.07374 R22 2.06837 -0.00017 0.00000 -0.00043 -0.00043 2.06794 R23 2.84402 -0.00176 0.00000 -0.00349 -0.00349 2.84052 R24 2.07128 -0.00018 0.00000 -0.00032 -0.00032 2.07096 R25 2.07140 -0.00017 0.00000 -0.00028 -0.00028 2.07112 R26 2.06778 0.00002 0.00000 0.00014 0.00014 2.06791 R27 2.92901 -0.00131 0.00000 -0.00527 -0.00520 2.92381 R28 2.07303 -0.00022 0.00000 -0.00052 -0.00052 2.07251 R29 2.92494 -0.00126 0.00000 -0.00298 -0.00304 2.92190 R30 2.08203 -0.00036 0.00000 -0.00086 -0.00086 2.08117 R31 2.89589 0.00052 0.00000 0.00086 0.00092 2.89681 R32 2.07463 -0.00176 0.00000 -0.00407 -0.00407 2.07056 R33 2.06706 0.00014 0.00000 0.00068 0.00068 2.06773 R34 2.05470 0.00216 0.00000 0.00427 0.00427 2.05897 R35 2.77864 -0.00425 0.00000 -0.00640 -0.00644 2.77220 R36 2.55061 0.00028 0.00000 0.00164 0.00161 2.55222 R37 2.06180 -0.00402 0.00000 -0.00552 -0.00552 2.05628 A1 1.75004 0.00162 0.00000 0.00684 0.00683 1.75687 A2 1.73839 0.00198 0.00000 0.00712 0.00710 1.74549 A3 2.08487 -0.00129 0.00000 -0.00571 -0.00571 2.07916 A4 1.84657 0.00030 0.00000 0.00225 0.00223 1.84879 A5 1.98522 -0.00049 0.00000 -0.00184 -0.00183 1.98339 A6 2.01983 -0.00145 0.00000 -0.00586 -0.00586 2.01397 A7 2.07822 -0.00018 0.00000 0.00202 0.00202 2.08025 A8 1.94039 0.00049 0.00000 0.00777 0.00777 1.94816 A9 1.91834 0.00096 0.00000 0.00764 0.00764 1.92598 A10 1.89746 -0.00090 0.00000 -0.00431 -0.00431 1.89315 A11 1.89827 0.00175 0.00000 0.01319 0.01287 1.91114 A12 2.07337 -0.00001 0.00000 0.00382 0.00376 2.07713 A13 2.08500 0.00109 0.00000 0.00121 0.00114 2.08614 A14 2.11295 -0.00101 0.00000 -0.00286 -0.00283 2.11012 A15 2.25907 -0.00175 0.00000 -0.00605 -0.00598 2.25309 A16 1.99900 0.00105 0.00000 0.00422 0.00419 2.00318 A17 2.02375 0.00072 0.00000 0.00214 0.00210 2.02585 A18 1.89713 0.00053 0.00000 0.00210 0.00211 1.89924 A19 1.89633 0.00009 0.00000 0.00187 0.00187 1.89821 A20 1.91548 -0.00017 0.00000 -0.00019 -0.00019 1.91529 A21 1.92214 -0.00057 0.00000 -0.00284 -0.00284 1.91930 A22 1.91998 -0.00025 0.00000 -0.00278 -0.00278 1.91720 A23 1.91256 0.00037 0.00000 0.00188 0.00188 1.91444 A24 1.93298 -0.00012 0.00000 0.00015 0.00015 1.93313 A25 1.93501 -0.00022 0.00000 -0.00037 -0.00037 1.93464 A26 1.94008 0.00054 0.00000 0.00189 0.00189 1.94197 A27 1.85673 0.00034 0.00000 0.00191 0.00191 1.85864 A28 1.89871 -0.00031 0.00000 -0.00194 -0.00194 1.89677 A29 1.89791 -0.00025 0.00000 -0.00172 -0.00171 1.89620 A30 1.88695 0.00288 0.00000 0.01283 0.01286 1.89981 A31 1.88229 -0.00182 0.00000 -0.00544 -0.00554 1.87675 A32 1.91779 -0.00064 0.00000 -0.00815 -0.00811 1.90967 A33 2.03095 -0.00171 0.00000 -0.00258 -0.00251 2.02844 A34 1.82651 0.00005 0.00000 -0.00020 -0.00020 1.82631 A35 1.91758 0.00134 0.00000 0.00325 0.00323 1.92081 A36 1.90102 0.00126 0.00000 0.00233 0.00238 1.90339 A37 1.83922 -0.00065 0.00000 0.00571 0.00547 1.84469 A38 1.93708 -0.00070 0.00000 -0.00671 -0.00662 1.93046 A39 1.98750 -0.00052 0.00000 -0.00244 -0.00228 1.98522 A40 1.91535 -0.00013 0.00000 -0.00212 -0.00217 1.91318 A41 1.88287 0.00068 0.00000 0.00318 0.00317 1.88604 A42 1.98016 -0.00034 0.00000 -0.00171 -0.00161 1.97855 A43 1.91104 0.00093 0.00000 0.00236 0.00238 1.91342 A44 1.94748 -0.00001 0.00000 0.00192 0.00188 1.94936 A45 1.77825 -0.00052 0.00000 0.00308 0.00287 1.78112 A46 1.92188 0.00031 0.00000 -0.00264 -0.00262 1.91925 A47 1.91753 -0.00041 0.00000 -0.00303 -0.00293 1.91461 A48 1.81597 0.00177 0.00000 0.01040 0.01029 1.82626 A49 1.92826 -0.00076 0.00000 -0.01095 -0.01096 1.91730 A50 1.95905 -0.00062 0.00000 0.00307 0.00299 1.96203 A51 1.89815 -0.00091 0.00000 -0.00587 -0.00583 1.89232 A52 1.95635 0.00048 0.00000 0.00925 0.00921 1.96556 A53 1.90421 0.00005 0.00000 -0.00578 -0.00578 1.89844 A54 2.16522 -0.00091 0.00000 -0.00148 -0.00176 2.16346 A55 2.14470 -0.00169 0.00000 -0.00446 -0.00474 2.13996 A56 1.97316 0.00263 0.00000 0.00645 0.00633 1.97950 A57 2.11068 -0.00141 0.00000 -0.00309 -0.00310 2.10758 A58 2.19704 -0.00029 0.00000 -0.00161 -0.00162 2.19542 A59 1.97543 0.00170 0.00000 0.00477 0.00476 1.98019 A60 2.05108 0.00141 0.00000 0.00389 0.00390 2.05498 A61 2.16384 -0.00014 0.00000 -0.00117 -0.00115 2.16268 A62 2.06820 -0.00127 0.00000 -0.00268 -0.00272 2.06549 A63 2.17510 -0.00030 0.00000 0.00056 0.00057 2.17567 A64 1.98306 0.00143 0.00000 0.00572 0.00572 1.98877 A65 2.12498 -0.00113 0.00000 -0.00626 -0.00626 2.11871 D1 3.03444 0.00093 0.00000 0.01012 0.01014 3.04458 D2 1.14708 -0.00025 0.00000 0.00439 0.00437 1.15144 D3 -1.06866 0.00082 0.00000 0.00978 0.00978 -1.05888 D4 -0.94776 -0.00059 0.00000 0.00332 0.00331 -0.94445 D5 0.85250 0.00214 0.00000 0.01378 0.01379 0.86629 D6 3.08866 0.00014 0.00000 0.00662 0.00662 3.09528 D7 -2.94419 0.00221 0.00000 0.02051 0.02052 -2.92367 D8 1.53016 -0.00025 0.00000 0.01030 0.01029 1.54045 D9 -0.68524 0.00119 0.00000 0.01508 0.01508 -0.67016 D10 3.11402 -0.00029 0.00000 -0.00528 -0.00528 3.10875 D11 1.02227 0.00004 0.00000 -0.00418 -0.00418 1.01809 D12 -1.06868 -0.00037 0.00000 -0.00749 -0.00749 -1.07617 D13 -1.34042 -0.00055 0.00000 -0.01959 -0.01967 -1.36009 D14 2.96942 -0.00030 0.00000 -0.02387 -0.02377 2.94564 D15 0.84271 -0.00041 0.00000 -0.02293 -0.02295 0.81976 D16 -2.49352 0.00174 0.00000 0.02749 0.02752 -2.46600 D17 -0.28397 0.00031 0.00000 0.02906 0.02910 -0.25487 D18 1.80594 0.00046 0.00000 0.02502 0.02509 1.83103 D19 2.70238 -0.00069 0.00000 -0.03771 -0.03780 2.66458 D20 0.56348 -0.00038 0.00000 -0.03940 -0.03960 0.52389 D21 -1.47025 -0.00047 0.00000 -0.04305 -0.04310 -1.51335 D22 1.10770 0.00031 0.00000 0.03975 0.03973 1.14742 D23 -1.01233 0.00162 0.00000 0.03862 0.03867 -0.97367 D24 -3.13192 0.00093 0.00000 0.03621 0.03624 -3.09568 D25 -1.87075 -0.00010 0.00000 0.02524 0.02518 -1.84557 D26 2.29240 0.00122 0.00000 0.02411 0.02412 2.31652 D27 0.17281 0.00052 0.00000 0.02170 0.02169 0.19451 D28 0.07573 0.00124 0.00000 0.02420 0.02423 0.09996 D29 -3.05125 -0.00078 0.00000 -0.01436 -0.01437 -3.06562 D30 3.05147 0.00186 0.00000 0.03936 0.03938 3.09085 D31 -0.07551 -0.00016 0.00000 0.00080 0.00078 -0.07473 D32 3.04765 0.00020 0.00000 0.00593 0.00591 3.05356 D33 -0.10441 0.00027 0.00000 0.00788 0.00787 -0.09654 D34 0.07299 -0.00032 0.00000 -0.00957 -0.00955 0.06344 D35 -3.07907 -0.00025 0.00000 -0.00762 -0.00759 -3.08666 D36 -3.07857 -0.00147 0.00000 -0.02933 -0.02931 -3.10788 D37 0.04861 0.00053 0.00000 0.00873 0.00873 0.05733 D38 0.00379 -0.00120 0.00000 -0.02227 -0.02224 -0.01845 D39 3.13097 0.00080 0.00000 0.01580 0.01580 -3.13642 D40 3.12155 -0.00009 0.00000 -0.00193 -0.00191 3.11964 D41 -0.01081 -0.00042 0.00000 -0.00913 -0.00912 -0.01993 D42 0.03989 -0.00037 0.00000 -0.00913 -0.00912 0.03077 D43 -3.09248 -0.00070 0.00000 -0.01633 -0.01632 -3.10880 D44 1.23949 0.00003 0.00000 -0.00793 -0.00784 1.23164 D45 -2.99681 -0.00025 0.00000 -0.00070 -0.00078 -2.99758 D46 -0.88433 0.00018 0.00000 0.00018 0.00016 -0.88416 D47 -2.96807 0.00013 0.00000 -0.00605 -0.00597 -2.97404 D48 -0.92118 -0.00016 0.00000 0.00118 0.00110 -0.92008 D49 1.19130 0.00028 0.00000 0.00206 0.00204 1.19334 D50 -0.85821 0.00006 0.00000 -0.00732 -0.00723 -0.86544 D51 1.18869 -0.00022 0.00000 -0.00009 -0.00017 1.18852 D52 -2.98202 0.00021 0.00000 0.00079 0.00077 -2.98125 D53 1.02137 0.00009 0.00000 0.00127 0.00127 1.02264 D54 -2.13258 0.00019 0.00000 0.00454 0.00454 -2.12804 D55 -1.03559 -0.00012 0.00000 -0.00097 -0.00097 -1.03656 D56 2.09364 -0.00002 0.00000 0.00231 0.00231 2.09594 D57 3.13429 -0.00002 0.00000 0.00018 0.00018 3.13448 D58 -0.01966 0.00008 0.00000 0.00346 0.00346 -0.01621 D59 -0.11074 0.00004 0.00000 -0.00644 -0.00637 -0.11711 D60 1.92377 -0.00041 0.00000 -0.01274 -0.01275 1.91101 D61 -2.22976 -0.00133 0.00000 -0.02586 -0.02587 -2.25563 D62 2.01176 0.00122 0.00000 0.00435 0.00441 2.01617 D63 -2.23692 0.00077 0.00000 -0.00195 -0.00197 -2.23890 D64 -0.10727 -0.00014 0.00000 -0.01508 -0.01509 -0.12235 D65 -2.20079 0.00114 0.00000 0.00481 0.00489 -2.19590 D66 -0.16629 0.00069 0.00000 -0.00149 -0.00149 -0.16778 D67 1.96337 -0.00022 0.00000 -0.01461 -0.01460 1.94877 D68 -2.65725 0.00072 0.00000 0.03362 0.03362 -2.62363 D69 -0.60500 0.00135 0.00000 0.03747 0.03741 -0.56759 D70 1.42912 0.00075 0.00000 0.03448 0.03444 1.46356 D71 1.54361 -0.00011 0.00000 0.02835 0.02835 1.57196 D72 -2.68733 0.00053 0.00000 0.03220 0.03215 -2.65518 D73 -0.65320 -0.00007 0.00000 0.02921 0.02918 -0.62403 D74 -0.58689 -0.00010 0.00000 0.03036 0.03033 -0.55655 D75 1.46536 0.00054 0.00000 0.03420 0.03413 1.49949 D76 -2.78370 -0.00006 0.00000 0.03122 0.03116 -2.75255 D77 2.52137 -0.00043 0.00000 -0.01523 -0.01533 2.50604 D78 0.46595 -0.00005 0.00000 -0.00527 -0.00528 0.46068 D79 -1.64099 0.00020 0.00000 0.00004 0.00007 -1.64092 D80 0.42004 -0.00018 0.00000 -0.01597 -0.01610 0.40395 D81 -1.63538 0.00020 0.00000 -0.00601 -0.00604 -1.64142 D82 2.54087 0.00045 0.00000 -0.00070 -0.00070 2.54017 D83 -1.61723 -0.00010 0.00000 -0.01327 -0.01334 -1.63057 D84 2.61054 0.00028 0.00000 -0.00330 -0.00329 2.60725 D85 0.50359 0.00053 0.00000 0.00201 0.00206 0.50565 D86 -0.00337 -0.00022 0.00000 -0.00439 -0.00437 -0.00775 D87 -3.13330 -0.00032 0.00000 -0.00748 -0.00747 -3.14077 D88 3.12845 0.00012 0.00000 0.00324 0.00325 3.13170 D89 -0.00147 0.00003 0.00000 0.00014 0.00016 -0.00132 D90 3.12416 0.00019 0.00000 0.00524 0.00526 3.12942 D91 -0.00615 0.00010 0.00000 0.00307 0.00308 -0.00307 D92 -0.02990 0.00031 0.00000 0.00859 0.00859 -0.02131 D93 3.12296 0.00021 0.00000 0.00642 0.00642 3.12938 Item Value Threshold Converged? Maximum Force 0.005240 0.002500 NO RMS Force 0.001391 0.001667 YES Maximum Displacement 0.118473 0.010000 NO RMS Displacement 0.023659 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611374 0.000000 3 O 1.614231 2.482877 0.000000 4 O 1.631473 2.484369 2.590929 0.000000 5 O 5.764151 4.473916 6.880136 6.330831 0.000000 6 O 4.408329 2.905270 5.058923 4.512668 3.595845 7 O 1.474166 2.661233 2.585981 2.626306 5.964065 8 O 6.095459 5.013235 7.156931 5.518439 4.376412 9 O 9.273691 8.321963 9.777678 8.347264 8.580535 10 N 6.523632 5.154624 7.150631 6.221335 4.791831 11 N 7.510788 6.470852 8.256416 6.712563 6.390863 12 C 2.638616 1.446479 3.865159 3.047254 3.316855 13 C 9.357184 8.176750 9.510154 8.827332 8.521402 14 C 5.813911 4.290239 6.458067 5.867442 3.607563 15 C 3.929939 2.405427 4.844126 4.370791 2.479304 16 C 5.186582 3.804598 6.285351 5.476839 1.419627 17 C 6.277816 4.769252 7.166957 6.461519 2.414002 18 C 6.546599 5.373019 7.382829 5.966945 5.021786 19 C 8.350996 7.289143 8.880119 7.564945 7.433653 20 C 8.243297 7.035544 8.593578 7.693977 7.202269 21 C 7.381665 6.039589 7.763799 7.054139 6.010791 22 H 2.171734 2.608968 0.975066 2.702455 7.030140 23 H 2.172471 3.354619 2.997533 0.975302 7.093099 24 H 5.446679 4.361287 6.686835 6.051470 0.969299 25 H 7.779594 6.884144 8.631024 6.830446 6.807365 26 H 2.864849 2.077856 4.252959 3.493234 3.070063 27 H 2.904158 2.087809 4.213934 2.687560 3.867960 28 H 10.318304 9.115605 10.543542 9.752164 9.095552 29 H 9.402711 8.361634 9.455982 8.755970 9.200621 30 H 9.418054 8.169490 9.452595 9.060800 8.503701 31 H 6.326003 4.758621 6.746904 6.530829 4.151723 32 H 4.127303 2.580828 4.819602 4.913647 2.546175 33 H 5.238717 4.059414 6.503541 5.256594 2.089409 34 H 6.821044 5.261151 7.604851 7.211493 2.434711 35 H 7.069797 5.635014 8.046622 7.075621 2.981177 36 H 7.523734 6.108975 7.749118 7.400929 6.092197 6 7 8 9 10 6 O 0.000000 7 O 5.459342 0.000000 8 O 3.014115 6.935461 0.000000 9 O 6.061176 10.486428 4.574046 0.000000 10 N 2.348697 7.619430 2.317354 4.058966 0.000000 11 N 4.176052 8.597555 2.287851 2.288163 2.332742 12 C 2.394321 3.296536 3.928314 7.793645 4.481069 13 C 5.694433 10.688309 5.602585 2.900428 3.819713 14 C 1.420550 6.800247 2.811758 5.521952 1.466905 15 C 1.428223 4.660343 3.512647 7.278758 3.504212 16 C 2.371746 5.686860 3.070285 7.248351 3.504790 17 C 2.394961 6.983221 2.940210 6.421531 2.559547 18 C 2.958533 7.563960 1.219543 3.601971 1.403712 19 C 4.893380 9.554875 3.619611 1.220417 2.841149 20 C 4.464155 9.507772 4.100042 2.394873 2.426710 21 C 3.311586 8.597279 3.561619 3.565034 1.389465 22 H 4.725268 3.415904 6.876739 9.107752 6.661778 23 H 5.468867 2.734117 6.247739 8.998672 7.110852 24 H 4.075497 5.433013 4.725480 9.124922 5.459926 25 H 4.850547 8.790327 2.472559 2.484407 3.242052 26 H 3.341378 2.994283 4.555185 8.703286 5.351982 27 H 2.568660 3.648660 3.288502 7.126882 4.244184 28 H 6.528073 11.617286 6.081762 2.884841 4.453535 29 H 6.128610 10.785052 6.057776 2.900748 4.453064 30 H 5.694206 10.755959 6.102578 3.973592 4.044612 31 H 2.063150 7.354743 3.858112 5.895214 2.041528 32 H 2.088037 4.761246 4.540829 8.098836 4.183271 33 H 2.822870 5.687004 2.466135 6.954556 3.637269 34 H 3.054735 7.460906 4.024713 7.212658 3.325381 35 H 3.207843 7.749609 2.653569 6.030798 2.632786 36 H 3.432690 8.747559 4.396024 4.503112 2.083765 11 12 13 14 15 11 N 0.000000 12 C 5.726135 0.000000 13 C 3.784570 7.924980 0.000000 14 C 3.692033 3.601593 4.981311 0.000000 15 C 5.214940 1.511159 7.069680 2.326436 0.000000 16 C 5.051401 2.560473 7.297897 2.437700 1.546203 17 C 4.399790 3.735156 6.174776 1.547214 2.393806 18 C 1.386999 4.513195 4.383649 2.473749 3.883575 19 C 1.409569 6.733331 2.542511 4.303837 6.119745 20 C 2.405227 6.625911 1.503140 3.739679 5.797235 21 C 2.671302 5.605759 2.519680 2.468079 4.618987 22 H 7.736224 3.986670 8.734504 6.089722 4.788817 23 H 7.423793 3.879539 9.639557 6.807088 5.272776 24 H 6.880170 3.176629 9.247360 4.333138 2.790885 25 H 1.016740 6.069961 4.597728 4.495450 5.747744 26 H 6.555261 1.097377 8.927031 4.390035 2.149519 27 H 5.061883 1.094307 7.611442 3.707264 2.145693 28 H 4.130666 8.756890 1.095904 5.673810 7.854747 29 H 4.130237 8.235216 1.095990 5.631854 7.542152 30 H 4.561243 8.015729 1.094293 4.953518 7.053606 31 H 4.372308 4.312734 4.782576 1.096726 2.952151 32 H 6.125470 2.148014 7.553472 2.818066 1.101307 33 H 4.679093 2.656449 7.439975 2.957793 2.179042 34 H 5.328167 4.354002 6.619824 2.177395 2.903868 35 H 4.020770 4.487539 6.094472 2.206058 3.313704 36 H 3.756094 5.822601 2.774397 2.571902 4.702863 16 17 18 19 20 16 C 0.000000 17 C 1.532925 0.000000 18 C 3.670384 3.087646 0.000000 19 C 6.103427 5.243164 2.525129 0.000000 20 C 5.931301 4.884954 2.880815 1.466986 0.000000 21 C 4.789622 3.701936 2.429879 2.420197 1.350576 22 H 6.282628 6.984118 6.954334 8.239673 7.902707 23 H 6.300522 7.348722 6.755227 8.293167 8.516391 24 H 1.956206 3.249479 5.525797 8.009988 7.885993 25 H 5.494151 5.026277 2.034550 2.068922 3.325255 26 H 2.755168 4.176485 5.308505 7.649214 7.593464 27 H 2.872661 3.935864 3.969112 6.149896 6.257958 28 H 7.910911 6.700191 4.883183 2.824354 2.151329 29 H 7.915123 6.926017 4.868050 2.831344 2.152479 30 H 7.365155 6.183273 4.899507 3.470610 2.156416 31 H 3.223136 2.181839 3.333969 4.687441 3.793586 32 H 2.158600 2.827368 4.800752 6.910915 6.399074 33 H 1.095691 2.163958 3.370670 5.893550 5.989242 34 H 2.146444 1.094197 4.075740 6.026478 5.475381 35 H 2.195837 1.089558 2.840426 4.926127 4.766267 36 H 5.003005 3.846413 3.368168 3.429334 2.130533 21 22 23 24 25 21 C 0.000000 22 H 7.139315 0.000000 23 H 7.945301 3.239429 0.000000 24 H 6.734301 6.957809 6.724085 0.000000 25 H 3.687718 8.159039 7.443392 7.194520 0.000000 26 H 6.549444 4.596008 4.153635 2.627290 6.821370 27 H 5.403290 4.237437 3.477175 3.724199 5.272993 28 H 3.243120 9.786575 10.551506 9.847030 4.836742 29 H 3.234409 8.626180 9.510838 9.866626 4.827760 30 H 2.655554 8.666852 9.917335 9.278515 5.460566 31 H 2.443284 6.318470 7.496239 4.958349 5.276294 32 H 5.133089 4.820228 5.809459 2.906105 6.736073 33 H 5.014599 6.519439 5.997122 2.268975 4.933960 34 H 4.227189 7.449510 8.115412 3.392493 6.014140 35 H 3.771687 7.848917 7.919464 3.749174 4.550712 36 H 1.088137 7.108802 8.331239 6.876855 4.771975 26 27 28 29 30 26 H 0.000000 27 H 1.791907 0.000000 28 H 9.720603 8.409268 0.000000 29 H 9.278292 7.853036 1.756177 0.000000 30 H 9.016987 7.846899 1.779480 1.779186 0.000000 31 H 5.099380 4.580470 5.500178 5.492785 4.519165 32 H 2.537563 3.052423 8.363387 8.059880 7.383837 33 H 2.787546 2.574028 8.004092 7.999367 7.663553 34 H 4.689152 4.760298 7.117740 7.444714 6.467632 35 H 4.879839 4.481799 6.463961 6.897234 6.233309 36 H 6.759152 5.813044 3.548192 3.530657 2.454304 31 32 33 34 35 31 H 0.000000 32 H 3.073396 0.000000 33 H 3.929683 3.044328 0.000000 34 H 2.301377 2.929715 3.006447 0.000000 35 H 2.882990 3.874439 2.376707 1.775309 0.000000 36 H 2.069009 4.988014 5.442117 4.114089 4.112173 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.097473 -1.216861 -0.001699 2 8 0 2.897187 -0.311500 -0.581493 3 8 0 4.380906 -2.181405 -1.264657 4 8 0 3.274086 -2.122226 1.077214 5 8 0 1.249907 3.794018 0.087175 6 8 0 0.115654 0.498744 -0.798685 7 8 0 5.307224 -0.555758 0.520423 8 8 0 -1.382258 0.748678 1.804906 9 8 0 -5.068740 -1.897445 1.230646 10 7 0 -2.190008 0.486999 -0.351292 11 7 0 -3.238827 -0.543005 1.459993 12 6 0 2.241925 0.635722 0.293553 13 6 0 -5.104036 -1.610189 -1.655306 14 6 0 -1.084093 1.244856 -0.946619 15 6 0 1.194066 1.385035 -0.496462 16 6 0 0.560824 2.566918 0.273537 17 6 0 -0.830418 2.655555 -0.363995 18 6 0 -2.194508 0.264634 1.034688 19 6 0 -4.224443 -1.198178 0.694358 20 6 0 -4.107689 -0.946694 -0.746187 21 6 0 -3.110527 -0.144849 -1.178352 22 1 0 3.569637 -2.634792 -1.559676 23 1 0 3.892252 -2.597030 1.663427 24 1 0 2.044889 3.787062 0.641698 25 1 0 -3.264551 -0.713786 2.461958 26 1 0 2.992458 1.336898 0.679931 27 1 0 1.770328 0.104722 1.126105 28 1 0 -6.126499 -1.318275 -1.390044 29 1 0 -5.056291 -2.700684 -1.556645 30 1 0 -4.924328 -1.345399 -2.701761 31 1 0 -1.339225 1.317759 -2.010762 32 1 0 1.641439 1.780819 -1.421713 33 1 0 0.465117 2.313416 1.335194 34 1 0 -0.793614 3.390829 -1.173491 35 1 0 -1.599072 2.955600 0.347539 36 1 0 -2.971140 0.066120 -2.236702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4377930 0.1353373 0.1180262 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1948.6765435681 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.83906986 A.U. after 12 cycles Convg = 0.3952D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003686163 RMS 0.000770798 Step number 7 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00242 0.00264 0.00550 0.01293 0.01316 Eigenvalues --- 0.01389 0.02030 0.02071 0.02428 0.02476 Eigenvalues --- 0.02525 0.02591 0.02655 0.02812 0.02856 Eigenvalues --- 0.02880 0.03445 0.03933 0.04264 0.04496 Eigenvalues --- 0.04909 0.05201 0.05318 0.05364 0.05436 Eigenvalues --- 0.05513 0.05562 0.05727 0.05799 0.05969 Eigenvalues --- 0.06980 0.07475 0.07640 0.07812 0.08355 Eigenvalues --- 0.08623 0.11603 0.12029 0.13796 0.14113 Eigenvalues --- 0.14342 0.14621 0.15966 0.15975 0.15993 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16083 Eigenvalues --- 0.17069 0.18208 0.19685 0.20850 0.21352 Eigenvalues --- 0.22015 0.22085 0.22770 0.23697 0.24576 Eigenvalues --- 0.24925 0.24953 0.24998 0.25193 0.25705 Eigenvalues --- 0.26861 0.27383 0.27814 0.28150 0.33545 Eigenvalues --- 0.33914 0.34240 0.34253 0.34297 0.34448 Eigenvalues --- 0.34493 0.34580 0.34667 0.34915 0.37034 Eigenvalues --- 0.38277 0.38851 0.40651 0.41674 0.45633 Eigenvalues --- 0.47688 0.49516 0.51223 0.51391 0.54291 Eigenvalues --- 0.56126 0.60787 0.61432 0.63946 0.69078 Eigenvalues --- 0.77157 0.81065 0.93815 0.93977 0.96560 Eigenvalues --- 0.99725 1.026621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.64030 -0.64030 Cosine: 0.936 > 0.500 Length: 1.068 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07485316 RMS(Int)= 0.00199386 Iteration 2 RMS(Cart)= 0.00507676 RMS(Int)= 0.00021567 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00021566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04506 -0.00369 -0.00329 -0.00388 -0.00717 3.03789 R2 3.05045 -0.00329 -0.00259 -0.00244 -0.00503 3.04542 R3 3.08304 -0.00274 -0.00251 -0.00156 -0.00407 3.07897 R4 2.78577 -0.00112 -0.00060 -0.00081 -0.00141 2.78436 R5 2.73345 -0.00136 -0.00161 -0.00154 -0.00316 2.73029 R6 1.84261 -0.00280 -0.00284 -0.00316 -0.00600 1.83661 R7 1.84305 -0.00303 -0.00330 -0.00380 -0.00710 1.83595 R8 2.68271 -0.00019 0.00025 -0.00052 -0.00027 2.68244 R9 1.83171 0.00010 0.00017 0.00000 0.00017 1.83188 R10 2.68445 -0.00090 -0.00084 -0.00327 -0.00429 2.68016 R11 2.69895 0.00025 0.00255 0.00203 0.00438 2.70333 R12 2.30460 0.00111 0.00139 0.00248 0.00388 2.30848 R13 2.30625 0.00030 0.00104 0.00102 0.00206 2.30832 R14 2.77205 0.00009 0.00223 0.00084 0.00307 2.77512 R15 2.65263 -0.00332 -0.00423 -0.00719 -0.01141 2.64123 R16 2.62571 -0.00155 -0.00238 -0.00294 -0.00532 2.62039 R17 2.62105 -0.00277 -0.00378 -0.00463 -0.00838 2.61267 R18 2.66370 -0.00209 -0.00281 -0.00247 -0.00527 2.65843 R19 1.92136 -0.00214 -0.00314 -0.00310 -0.00624 1.91513 R20 2.85568 0.00028 0.00006 0.00096 0.00102 2.85670 R21 2.07374 -0.00016 -0.00009 -0.00054 -0.00064 2.07311 R22 2.06794 0.00007 -0.00027 0.00040 0.00013 2.06807 R23 2.84052 -0.00084 -0.00224 -0.00202 -0.00426 2.83627 R24 2.07096 -0.00005 -0.00020 -0.00000 -0.00020 2.07075 R25 2.07112 -0.00007 -0.00018 -0.00011 -0.00029 2.07083 R26 2.06791 0.00001 0.00009 0.00011 0.00020 2.06811 R27 2.92381 -0.00059 -0.00333 -0.00458 -0.00780 2.91601 R28 2.07251 -0.00017 -0.00033 -0.00089 -0.00123 2.07128 R29 2.92190 -0.00029 -0.00195 -0.00002 -0.00199 2.91991 R30 2.08117 -0.00026 -0.00055 -0.00106 -0.00161 2.07956 R31 2.89681 -0.00050 0.00059 -0.00503 -0.00417 2.89263 R32 2.07056 -0.00026 -0.00261 -0.00062 -0.00322 2.06733 R33 2.06773 0.00031 0.00043 0.00163 0.00207 2.06980 R34 2.05897 0.00037 0.00273 0.00067 0.00340 2.06236 R35 2.77220 -0.00229 -0.00412 -0.00437 -0.00851 2.76369 R36 2.55222 0.00007 0.00103 0.00100 0.00201 2.55423 R37 2.05628 -0.00200 -0.00353 -0.00324 -0.00677 2.04951 A1 1.75687 0.00051 0.00437 0.00087 0.00522 1.76208 A2 1.74549 0.00082 0.00455 0.00296 0.00749 1.75298 A3 2.07916 -0.00042 -0.00365 -0.00132 -0.00496 2.07420 A4 1.84879 0.00009 0.00143 0.00062 0.00200 1.85080 A5 1.98339 -0.00018 -0.00117 0.00016 -0.00101 1.98237 A6 2.01397 -0.00060 -0.00375 -0.00255 -0.00630 2.00767 A7 2.08025 -0.00057 0.00130 -0.00363 -0.00233 2.07791 A8 1.94816 0.00012 0.00498 0.00267 0.00765 1.95581 A9 1.92598 -0.00016 0.00489 -0.00231 0.00258 1.92856 A10 1.89315 -0.00022 -0.00276 -0.00059 -0.00335 1.88980 A11 1.91114 0.00009 0.00824 0.00898 0.01529 1.92643 A12 2.07713 -0.00056 0.00241 -0.00331 -0.00097 2.07615 A13 2.08614 0.00073 0.00073 0.00325 0.00393 2.09006 A14 2.11012 -0.00015 -0.00181 0.00076 -0.00109 2.10904 A15 2.25309 -0.00078 -0.00383 -0.00308 -0.00690 2.24618 A16 2.00318 0.00046 0.00268 0.00223 0.00486 2.00804 A17 2.02585 0.00032 0.00135 0.00122 0.00252 2.02837 A18 1.89924 0.00024 0.00135 0.00071 0.00205 1.90129 A19 1.89821 -0.00005 0.00120 -0.00205 -0.00085 1.89735 A20 1.91529 -0.00016 -0.00012 -0.00013 -0.00025 1.91503 A21 1.91930 -0.00027 -0.00182 -0.00258 -0.00439 1.91490 A22 1.91720 0.00013 -0.00178 0.00279 0.00100 1.91820 A23 1.91444 0.00009 0.00120 0.00121 0.00241 1.91685 A24 1.93313 0.00003 0.00009 0.00113 0.00122 1.93435 A25 1.93464 -0.00011 -0.00024 -0.00034 -0.00058 1.93406 A26 1.94197 0.00019 0.00121 0.00049 0.00170 1.94367 A27 1.85864 0.00011 0.00122 0.00055 0.00178 1.86042 A28 1.89677 -0.00013 -0.00124 -0.00094 -0.00218 1.89459 A29 1.89620 -0.00010 -0.00110 -0.00095 -0.00204 1.89416 A30 1.89981 0.00012 0.00823 -0.00802 0.00047 1.90029 A31 1.87675 0.00001 -0.00355 0.00260 -0.00176 1.87499 A32 1.90967 -0.00010 -0.00520 0.00507 0.00012 1.90979 A33 2.02844 -0.00063 -0.00161 -0.00644 -0.00769 2.02075 A34 1.82631 0.00021 -0.00013 -0.00024 -0.00049 1.82582 A35 1.92081 0.00040 0.00207 0.00750 0.00965 1.93046 A36 1.90339 0.00041 0.00152 -0.00276 -0.00095 1.90245 A37 1.84469 -0.00008 0.00350 0.00664 0.00928 1.85397 A38 1.93046 -0.00032 -0.00424 -0.00396 -0.00800 1.92246 A39 1.98522 -0.00058 -0.00146 -0.00635 -0.00726 1.97796 A40 1.91318 0.00014 -0.00139 0.00188 0.00031 1.91349 A41 1.88604 0.00041 0.00203 0.00454 0.00656 1.89260 A42 1.97855 -0.00011 -0.00103 -0.00250 -0.00322 1.97533 A43 1.91342 0.00027 0.00152 -0.00144 0.00024 1.91366 A44 1.94936 -0.00014 0.00120 -0.00248 -0.00141 1.94794 A45 1.78112 -0.00012 0.00184 0.00166 0.00281 1.78393 A46 1.91925 0.00021 -0.00168 0.00473 0.00312 1.92238 A47 1.91461 -0.00010 -0.00187 0.00043 -0.00120 1.91341 A48 1.82626 0.00028 0.00659 0.00137 0.00729 1.83355 A49 1.91730 -0.00022 -0.00702 -0.00139 -0.00833 1.90898 A50 1.96203 0.00016 0.00191 0.00402 0.00602 1.96806 A51 1.89232 -0.00001 -0.00373 -0.00201 -0.00559 1.88673 A52 1.96556 -0.00014 0.00590 0.00107 0.00708 1.97264 A53 1.89844 -0.00008 -0.00370 -0.00313 -0.00689 1.89155 A54 2.16346 -0.00084 -0.00113 -0.00497 -0.00627 2.15719 A55 2.13996 -0.00037 -0.00303 0.00204 -0.00117 2.13880 A56 1.97950 0.00122 0.00406 0.00356 0.00752 1.98702 A57 2.10758 -0.00066 -0.00199 -0.00175 -0.00374 2.10384 A58 2.19542 -0.00010 -0.00104 -0.00069 -0.00173 2.19369 A59 1.98019 0.00076 0.00305 0.00243 0.00547 1.98565 A60 2.05498 0.00069 0.00250 0.00230 0.00482 2.05980 A61 2.16268 -0.00010 -0.00074 -0.00113 -0.00185 2.16083 A62 2.06549 -0.00060 -0.00174 -0.00119 -0.00296 2.06252 A63 2.17567 -0.00044 0.00036 -0.00138 -0.00105 2.17462 A64 1.98877 0.00073 0.00366 0.00375 0.00742 1.99619 A65 2.11871 -0.00030 -0.00401 -0.00236 -0.00636 2.11236 D1 3.04458 0.00064 0.00649 0.01515 0.02168 3.06626 D2 1.15144 0.00020 0.00280 0.01352 0.01629 1.16773 D3 -1.05888 0.00057 0.00626 0.01525 0.02151 -1.03737 D4 -0.94445 0.00007 0.00212 0.01353 0.01564 -0.92881 D5 0.86629 0.00115 0.00883 0.01717 0.02601 0.89230 D6 3.09528 0.00032 0.00424 0.01446 0.01869 3.11398 D7 -2.92367 0.00137 0.01314 0.03100 0.04416 -2.87951 D8 1.54045 0.00052 0.00659 0.02891 0.03548 1.57593 D9 -0.67016 0.00110 0.00966 0.03001 0.03966 -0.63050 D10 3.10875 -0.00034 -0.00338 -0.01544 -0.01882 3.08993 D11 1.01809 -0.00013 -0.00267 -0.01154 -0.01421 1.00388 D12 -1.07617 -0.00012 -0.00480 -0.01168 -0.01648 -1.09265 D13 -1.36009 -0.00041 -0.01260 -0.04571 -0.05858 -1.41867 D14 2.94564 -0.00037 -0.01522 -0.04542 -0.06034 2.88530 D15 0.81976 -0.00033 -0.01470 -0.04332 -0.05805 0.76171 D16 -2.46600 0.00082 0.01762 0.07830 0.09602 -2.36998 D17 -0.25487 0.00013 0.01863 0.06682 0.08566 -0.16921 D18 1.83103 0.00056 0.01606 0.08020 0.09629 1.92732 D19 2.66458 -0.00076 -0.02420 -0.06281 -0.08724 2.57735 D20 0.52389 -0.00024 -0.02535 -0.05761 -0.08351 0.44037 D21 -1.51335 -0.00052 -0.02760 -0.06472 -0.09241 -1.60576 D22 1.14742 0.00016 0.02544 0.01249 0.03764 1.18507 D23 -0.97367 0.00050 0.02476 0.01991 0.04494 -0.92872 D24 -3.09568 0.00021 0.02320 0.01448 0.03775 -3.05794 D25 -1.84557 0.00003 0.01612 0.00710 0.02291 -1.82266 D26 2.31652 0.00036 0.01545 0.01452 0.03021 2.34673 D27 0.19451 0.00008 0.01389 0.00910 0.02301 0.21752 D28 0.09996 -0.00016 0.01552 -0.01651 -0.00094 0.09902 D29 -3.06562 0.00001 -0.00920 0.01261 0.00346 -3.06216 D30 3.09085 0.00005 0.02521 -0.01084 0.01440 3.10525 D31 -0.07473 0.00022 0.00050 0.01828 0.01880 -0.05594 D32 3.05356 -0.00009 0.00379 -0.00438 -0.00056 3.05300 D33 -0.09654 -0.00005 0.00504 -0.00370 0.00138 -0.09516 D34 0.06344 -0.00019 -0.00612 -0.00952 -0.01559 0.04784 D35 -3.08666 -0.00015 -0.00486 -0.00884 -0.01366 -3.10032 D36 -3.10788 -0.00004 -0.01877 0.01019 -0.00854 -3.11642 D37 0.05733 -0.00020 0.00559 -0.01838 -0.01280 0.04453 D38 -0.01845 0.00017 -0.01424 0.01918 0.00498 -0.01347 D39 -3.13642 0.00001 0.01011 -0.00938 0.00071 -3.13571 D40 3.11964 0.00009 -0.00123 0.00562 0.00438 3.12402 D41 -0.01993 0.00008 -0.00584 0.00747 0.00162 -0.01831 D42 0.03077 -0.00012 -0.00584 -0.00349 -0.00932 0.02145 D43 -3.10880 -0.00014 -0.01045 -0.00164 -0.01208 -3.12088 D44 1.23164 0.00011 -0.00502 0.01599 0.01126 1.24291 D45 -2.99758 -0.00008 -0.00050 0.01852 0.01776 -2.97982 D46 -0.88416 0.00015 0.00010 0.02141 0.02148 -0.86268 D47 -2.97404 0.00004 -0.00382 0.01239 0.00887 -2.96517 D48 -0.92008 -0.00015 0.00070 0.01492 0.01537 -0.90471 D49 1.19334 0.00009 0.00131 0.01781 0.01908 1.21242 D50 -0.86544 0.00007 -0.00463 0.01403 0.00970 -0.85574 D51 1.18852 -0.00011 -0.00011 0.01657 0.01620 1.20472 D52 -2.98125 0.00012 0.00050 0.01946 0.01992 -2.96133 D53 1.02264 0.00007 0.00081 0.00393 0.00474 1.02737 D54 -2.12804 0.00005 0.00291 0.00189 0.00481 -2.12324 D55 -1.03656 -0.00002 -0.00062 0.00275 0.00212 -1.03444 D56 2.09594 -0.00004 0.00148 0.00070 0.00219 2.09813 D57 3.13448 0.00005 0.00012 0.00385 0.00396 3.13843 D58 -0.01621 0.00002 0.00221 0.00181 0.00403 -0.01218 D59 -0.11711 0.00002 -0.00408 -0.04936 -0.05332 -0.17043 D60 1.91101 0.00006 -0.00817 -0.05161 -0.05987 1.85114 D61 -2.25563 -0.00008 -0.01656 -0.05387 -0.07045 -2.32608 D62 2.01617 -0.00024 0.00282 -0.06223 -0.05927 1.95690 D63 -2.23890 -0.00020 -0.00126 -0.06448 -0.06582 -2.30472 D64 -0.12235 -0.00035 -0.00966 -0.06674 -0.07639 -0.19875 D65 -2.19590 -0.00009 0.00313 -0.06125 -0.05789 -2.25379 D66 -0.16778 -0.00005 -0.00095 -0.06350 -0.06444 -0.23222 D67 1.94877 -0.00019 -0.00935 -0.06577 -0.07501 1.87375 D68 -2.62363 0.00016 0.02152 0.02617 0.04776 -2.57587 D69 -0.56759 0.00035 0.02395 0.02429 0.04823 -0.51937 D70 1.46356 0.00026 0.02205 0.02761 0.04961 1.51317 D71 1.57196 0.00004 0.01815 0.02879 0.04696 1.61892 D72 -2.65518 0.00023 0.02058 0.02691 0.04742 -2.60776 D73 -0.62403 0.00014 0.01868 0.03022 0.04881 -0.57522 D74 -0.55655 -0.00006 0.01942 0.02729 0.04664 -0.50991 D75 1.49949 0.00014 0.02185 0.02541 0.04710 1.54659 D76 -2.75255 0.00004 0.01995 0.02873 0.04849 -2.70405 D77 2.50604 -0.00019 -0.00982 0.01243 0.00240 2.50844 D78 0.46068 -0.00008 -0.00338 0.01427 0.01090 0.47158 D79 -1.64092 0.00011 0.00004 0.01888 0.01890 -1.62203 D80 0.40395 -0.00013 -0.01031 0.01509 0.00450 0.40845 D81 -1.64142 -0.00002 -0.00387 0.01693 0.01300 -1.62842 D82 2.54017 0.00018 -0.00045 0.02154 0.02099 2.56116 D83 -1.63057 -0.00026 -0.00854 0.00868 0.00001 -1.63056 D84 2.60725 -0.00015 -0.00210 0.01051 0.00851 2.61576 D85 0.50565 0.00005 0.00132 0.01513 0.01650 0.52215 D86 -0.00775 0.00003 -0.00280 0.00398 0.00118 -0.00657 D87 -3.14077 0.00005 -0.00478 0.00590 0.00111 -3.13966 D88 3.13170 0.00005 0.00208 0.00202 0.00411 3.13581 D89 -0.00132 0.00007 0.00010 0.00394 0.00404 0.00272 D90 3.12942 0.00002 0.00337 -0.00060 0.00277 3.13219 D91 -0.00307 -0.00003 0.00198 -0.00136 0.00065 -0.00242 D92 -0.02131 0.00000 0.00550 -0.00264 0.00288 -0.01844 D93 3.12938 -0.00005 0.00411 -0.00340 0.00075 3.13014 Item Value Threshold Converged? Maximum Force 0.003686 0.002500 NO RMS Force 0.000771 0.001667 YES Maximum Displacement 0.360829 0.010000 NO RMS Displacement 0.076218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607580 0.000000 3 O 1.611567 2.483259 0.000000 4 O 1.629321 2.487588 2.589038 0.000000 5 O 5.759294 4.474157 6.866078 6.363209 0.000000 6 O 4.418459 2.913961 5.086627 4.543246 3.589353 7 O 1.473418 2.653406 2.582242 2.618615 5.936665 8 O 5.980862 4.919487 7.107561 5.445239 4.260887 9 O 9.096059 8.200595 9.704721 8.116641 8.513677 10 N 6.462136 5.115143 7.153130 6.142151 4.768160 11 N 7.354764 6.357720 8.191498 6.537422 6.312131 12 C 2.632073 1.444809 3.863318 3.059128 3.332773 13 C 9.270475 8.129330 9.518870 8.662841 8.514557 14 C 5.815404 4.302426 6.496721 5.864976 3.608547 15 C 3.925553 2.406294 4.847753 4.389582 2.475672 16 C 5.171337 3.798535 6.279465 5.493871 1.419485 17 C 6.264916 4.767216 7.177154 6.462476 2.412256 18 C 6.436310 5.290271 7.346590 5.859583 4.949749 19 C 8.199810 7.184499 8.826053 7.368037 7.374440 20 C 8.147967 6.977826 8.588397 7.539990 7.182264 21 C 7.326586 6.011461 7.784406 6.951837 6.005789 22 H 2.172148 2.609274 0.971892 2.717066 7.024552 23 H 2.169615 3.349331 3.012172 0.971543 7.098903 24 H 5.472247 4.393177 6.700135 6.115063 0.969387 25 H 7.596404 6.750032 8.543247 6.639559 6.704199 26 H 2.851210 2.075540 4.238768 3.497042 3.088471 27 H 2.904676 2.086227 4.221117 2.708762 3.898094 28 H 10.225575 9.065596 10.547638 9.583096 9.089180 29 H 9.295493 8.297854 9.450567 8.564083 9.182331 30 H 9.366595 8.150669 9.490412 8.925223 8.519577 31 H 6.384149 4.826523 6.844616 6.561098 4.184307 32 H 4.112951 2.573609 4.805631 4.918672 2.535048 33 H 5.208526 4.043038 6.489702 5.270821 2.086985 34 H 6.810798 5.257723 7.608576 7.211898 2.430128 35 H 7.060494 5.639023 8.065522 7.086759 2.976864 36 H 7.518583 6.125791 7.812257 7.336525 6.124333 6 7 8 9 10 6 O 0.000000 7 O 5.452252 0.000000 8 O 3.037896 6.751145 0.000000 9 O 6.054082 10.251151 4.567448 0.000000 10 N 2.348596 7.526151 2.309850 4.052260 0.000000 11 N 4.181464 8.380747 2.284930 2.284195 2.329712 12 C 2.395820 3.274729 3.784677 7.621350 4.398875 13 C 5.678140 10.578270 5.594353 2.899321 3.814457 14 C 1.418279 6.781599 2.799704 5.516966 1.468529 15 C 1.430541 4.637077 3.431191 7.213653 3.481365 16 C 2.380989 5.641723 2.961472 7.173369 3.472615 17 C 2.388234 6.945109 2.879163 6.400309 2.551243 18 C 2.973685 7.399454 1.221596 3.592232 1.397677 19 C 4.885763 9.353632 3.612263 1.221509 2.833423 20 C 4.455435 9.381223 4.093854 2.390674 2.424479 21 C 3.300987 8.519271 3.553526 3.561264 1.386648 22 H 4.763969 3.413374 6.884597 9.093056 6.694112 23 H 5.487705 2.715002 6.139466 8.725644 7.009154 24 H 4.094897 5.430962 4.578827 9.017249 5.423490 25 H 4.859945 8.531082 2.471420 2.479415 3.236279 26 H 3.340286 2.960965 4.360469 8.496389 5.259896 27 H 2.566339 3.634027 3.131439 6.880603 4.108427 28 H 6.514540 11.496308 6.072521 2.889898 4.449296 29 H 6.111724 10.652636 6.053831 2.898763 4.447673 30 H 5.673619 10.693637 6.093773 3.972512 4.039956 31 H 2.060774 7.405502 3.843287 5.894813 2.042075 32 H 2.083741 4.735361 4.475128 8.088765 4.210344 33 H 2.858121 5.611521 2.337956 6.840865 3.588097 34 H 3.017822 7.435625 3.968956 7.226276 3.335339 35 H 3.228550 7.704913 2.625449 6.018201 2.633096 36 H 3.421882 8.734153 4.388728 4.493249 2.083339 11 12 13 14 15 11 N 0.000000 12 C 5.561684 0.000000 13 C 3.781859 7.825547 0.000000 14 C 3.688601 3.586364 4.980929 0.000000 15 C 5.145641 1.511699 7.053013 2.338984 0.000000 16 C 4.969769 2.553960 7.270016 2.439519 1.545150 17 C 4.370305 3.718822 6.177204 1.543088 2.393989 18 C 1.382564 4.381078 4.373134 2.469294 3.824803 19 C 1.406781 6.577496 2.540420 4.297980 6.061256 20 C 2.403414 6.517554 1.500887 3.741691 5.772018 21 C 2.669402 5.530579 2.517346 2.469901 4.609838 22 H 7.729905 3.993123 8.770324 6.141724 4.800978 23 H 7.210713 3.868616 9.451010 6.787055 5.271707 24 H 6.763749 3.224136 9.221168 4.340381 2.811630 25 H 1.013441 5.884591 4.592635 4.488660 5.663730 26 H 6.353327 1.097041 8.822069 4.374094 2.146549 27 H 4.837634 1.094376 7.425666 3.657628 2.146947 28 H 4.130085 8.654338 1.095796 5.673139 7.837979 29 H 4.128447 8.119638 1.095837 5.631435 7.515520 30 H 4.558803 7.946000 1.094399 4.954180 7.055374 31 H 4.370349 4.346109 4.789003 1.096076 3.006135 32 H 6.098716 2.148075 7.611496 2.869981 1.100454 33 H 4.565488 2.634833 7.375016 2.958248 2.179118 34 H 5.323011 4.343255 6.662709 2.168471 2.894170 35 H 4.008846 4.475341 6.087142 2.208003 3.323388 36 H 3.751089 5.794427 2.764099 2.581205 4.727978 16 17 18 19 20 16 C 0.000000 17 C 1.530716 0.000000 18 C 3.596249 3.053294 0.000000 19 C 6.034827 5.222357 2.514458 0.000000 20 C 5.895342 4.882996 2.872449 1.462484 0.000000 21 C 4.769307 3.703980 2.421429 2.415042 1.351639 22 H 6.292704 7.008370 6.967867 8.237206 7.931730 23 H 6.289662 7.325157 6.616536 8.060910 8.336664 24 H 1.953904 3.240674 5.427027 7.916626 7.844169 25 H 5.395160 4.985931 2.031052 2.065369 3.320267 26 H 2.736285 4.155981 5.144633 7.465749 7.474000 27 H 2.873606 3.903229 3.791947 5.921448 6.070912 28 H 7.882375 6.704138 4.872698 2.827039 2.150142 29 H 7.878288 6.923366 4.860135 2.829638 2.149968 30 H 7.355676 6.194650 4.889246 3.468098 2.155719 31 H 3.250257 2.184736 3.327199 4.685384 3.800999 32 H 2.161960 2.857893 4.777439 6.907607 6.440063 33 H 1.093986 2.159870 3.275697 5.789892 5.919644 34 H 2.141165 1.095291 4.057088 6.038039 5.508618 35 H 2.200208 1.091356 2.827909 4.913580 4.761145 36 H 5.014907 3.867013 3.360243 3.418795 2.124729 21 22 23 24 25 21 C 0.000000 22 H 7.184019 0.000000 23 H 7.823201 3.276046 0.000000 24 H 6.717280 6.981199 6.757299 0.000000 25 H 3.682682 8.141014 7.206762 7.044987 0.000000 26 H 6.471294 4.590150 4.127999 2.676276 6.583798 27 H 5.256839 4.257090 3.473938 3.786916 5.036851 28 H 3.240493 9.820325 10.353073 9.814967 4.832828 29 H 3.232686 8.652398 9.295029 9.829236 4.825563 30 H 2.653671 8.718772 9.763738 9.283178 5.455506 31 H 2.449676 6.415838 7.513943 5.005452 5.270217 32 H 5.189155 4.806849 5.798327 2.917998 6.685543 33 H 4.967637 6.533415 5.976630 2.246835 4.801818 34 H 4.258631 7.457748 8.095153 3.387286 5.994660 35 H 3.767921 7.889877 7.901681 3.725373 4.531744 36 H 1.084553 7.180104 8.252692 6.906813 4.763932 26 27 28 29 30 26 H 0.000000 27 H 1.793209 0.000000 28 H 9.609234 8.220205 0.000000 29 H 9.153726 7.650479 1.757131 0.000000 30 H 8.951973 7.688990 1.778087 1.777841 0.000000 31 H 5.142662 4.562694 5.501023 5.503481 4.527249 32 H 2.541552 3.051624 8.422989 8.104065 7.466001 33 H 2.731646 2.572700 7.935521 7.926009 7.618215 34 H 4.685736 4.734039 7.166671 7.479217 6.520098 35 H 4.852898 4.457473 6.455402 6.890001 6.228983 36 H 6.740050 5.709707 3.536054 3.521694 2.444738 31 32 33 34 35 31 H 0.000000 32 H 3.189154 0.000000 33 H 3.944571 3.039707 0.000000 34 H 2.304643 2.952602 3.002051 0.000000 35 H 2.865147 3.905531 2.383804 1.773262 0.000000 36 H 2.086903 5.087718 5.426701 4.165451 4.114899 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.039785 -1.227817 -0.000102 2 8 0 2.872998 -0.293216 -0.591237 3 8 0 4.421189 -2.100821 -1.299926 4 8 0 3.169802 -2.211973 0.963874 5 8 0 1.232519 3.797856 0.176903 6 8 0 0.108625 0.569114 -0.916507 7 8 0 5.202025 -0.591717 0.644521 8 8 0 -1.315414 0.771440 1.759309 9 8 0 -4.937549 -1.966649 1.264761 10 7 0 -2.174295 0.506734 -0.368521 11 7 0 -3.139186 -0.571538 1.457368 12 6 0 2.172452 0.602736 0.299818 13 6 0 -5.080844 -1.628186 -1.611168 14 6 0 -1.103284 1.303007 -0.981271 15 6 0 1.183166 1.417552 -0.501821 16 6 0 0.539074 2.566086 0.306574 17 6 0 -0.842813 2.682800 -0.341389 18 6 0 -2.138095 0.269752 1.008443 19 6 0 -4.129082 -1.237002 0.711515 20 6 0 -4.071605 -0.960360 -0.723415 21 6 0 -3.107784 -0.127035 -1.174578 22 1 0 3.642624 -2.529860 -1.692784 23 1 0 3.752497 -2.689236 1.577538 24 1 0 1.990002 3.785433 0.781696 25 1 0 -3.133273 -0.751647 2.454658 26 1 0 2.902980 1.269709 0.774133 27 1 0 1.645510 0.024904 1.065391 28 1 0 -6.100549 -1.362186 -1.310810 29 1 0 -5.006252 -2.718747 -1.533892 30 1 0 -4.940882 -1.343399 -2.658553 31 1 0 -1.406327 1.414533 -2.028701 32 1 0 1.685779 1.849515 -1.380336 33 1 0 0.429839 2.273683 1.355083 34 1 0 -0.786864 3.443268 -1.127659 35 1 0 -1.622085 2.974646 0.364741 36 1 0 -3.016084 0.101890 -2.230723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4314330 0.1390030 0.1203581 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1956.2186246165 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.83965332 A.U. after 12 cycles Convg = 0.9067D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004644841 RMS 0.000746882 Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.00281 0.00309 0.01261 0.01315 Eigenvalues --- 0.01523 0.02024 0.02072 0.02412 0.02491 Eigenvalues --- 0.02528 0.02591 0.02655 0.02809 0.02854 Eigenvalues --- 0.02883 0.03402 0.03836 0.04107 0.04385 Eigenvalues --- 0.05044 0.05225 0.05318 0.05354 0.05438 Eigenvalues --- 0.05513 0.05700 0.05799 0.05935 0.06050 Eigenvalues --- 0.07076 0.07468 0.07633 0.07768 0.08430 Eigenvalues --- 0.08675 0.11611 0.12075 0.13822 0.14170 Eigenvalues --- 0.14361 0.14506 0.15961 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16029 0.16141 Eigenvalues --- 0.17025 0.19256 0.19604 0.20697 0.21422 Eigenvalues --- 0.22031 0.22078 0.22964 0.23551 0.24583 Eigenvalues --- 0.24931 0.24959 0.25007 0.25639 0.25737 Eigenvalues --- 0.27288 0.27775 0.28097 0.32056 0.33544 Eigenvalues --- 0.33899 0.34241 0.34256 0.34279 0.34467 Eigenvalues --- 0.34494 0.34580 0.34667 0.35805 0.37236 Eigenvalues --- 0.38321 0.38954 0.41407 0.42581 0.44781 Eigenvalues --- 0.48290 0.49465 0.51240 0.51543 0.54709 Eigenvalues --- 0.56890 0.60570 0.61184 0.64033 0.69065 Eigenvalues --- 0.77163 0.82607 0.93839 0.93998 0.96567 Eigenvalues --- 0.99721 1.028411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.433 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04382 -0.04382 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07648749 RMS(Int)= 0.00140339 Iteration 2 RMS(Cart)= 0.00278769 RMS(Int)= 0.00037553 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00037553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03789 -0.00166 -0.00031 -0.00906 -0.00937 3.02851 R2 3.04542 -0.00195 -0.00022 -0.00716 -0.00738 3.03804 R3 3.07897 -0.00172 -0.00018 -0.00617 -0.00635 3.07262 R4 2.78436 0.00032 -0.00006 -0.00089 -0.00095 2.78340 R5 2.73029 0.00003 -0.00014 -0.00339 -0.00353 2.72677 R6 1.83661 0.00009 -0.00026 -0.00565 -0.00592 1.83069 R7 1.83595 0.00029 -0.00031 -0.00652 -0.00683 1.82912 R8 2.68244 0.00077 -0.00001 0.00216 0.00214 2.68458 R9 1.83188 -0.00021 0.00001 -0.00028 -0.00027 1.83160 R10 2.68016 0.00013 -0.00019 -0.00552 -0.00543 2.67473 R11 2.70333 0.00096 0.00019 0.00687 0.00665 2.70998 R12 2.30848 0.00009 0.00017 0.00388 0.00405 2.31253 R13 2.30832 -0.00005 0.00009 0.00221 0.00230 2.31062 R14 2.77512 0.00320 0.00013 0.01079 0.01092 2.78604 R15 2.64123 0.00128 -0.00050 -0.00893 -0.00943 2.63180 R16 2.62039 0.00029 -0.00023 -0.00442 -0.00466 2.61573 R17 2.61267 0.00008 -0.00037 -0.00789 -0.00825 2.60441 R18 2.65843 -0.00009 -0.00023 -0.00542 -0.00565 2.65278 R19 1.91513 0.00062 -0.00027 -0.00510 -0.00537 1.90975 R20 2.85670 0.00047 0.00004 0.00262 0.00267 2.85937 R21 2.07311 0.00008 -0.00003 -0.00038 -0.00041 2.07269 R22 2.06807 -0.00009 0.00001 -0.00011 -0.00011 2.06796 R23 2.83627 0.00030 -0.00019 -0.00343 -0.00362 2.83265 R24 2.07075 0.00005 -0.00001 -0.00008 -0.00009 2.07066 R25 2.07083 0.00005 -0.00001 -0.00014 -0.00016 2.07067 R26 2.06811 -0.00002 0.00001 0.00014 0.00015 2.06826 R27 2.91601 0.00094 -0.00034 -0.00640 -0.00610 2.90992 R28 2.07128 -0.00009 -0.00005 -0.00140 -0.00145 2.06983 R29 2.91991 0.00019 -0.00009 0.00120 0.00047 2.92038 R30 2.07956 -0.00024 -0.00007 -0.00217 -0.00224 2.07731 R31 2.89263 0.00027 -0.00018 -0.00052 -0.00057 2.89207 R32 2.06733 -0.00021 -0.00014 -0.00444 -0.00458 2.06275 R33 2.06980 0.00006 0.00009 0.00191 0.00200 2.07180 R34 2.06236 -0.00087 0.00015 0.00191 0.00206 2.06442 R35 2.76369 -0.00027 -0.00037 -0.00899 -0.00937 2.75433 R36 2.55423 0.00004 0.00009 0.00218 0.00226 2.55649 R37 2.04951 0.00054 -0.00030 -0.00554 -0.00584 2.04367 A1 1.76208 -0.00036 0.00023 0.00376 0.00397 1.76606 A2 1.75298 -0.00008 0.00033 0.00747 0.00780 1.76077 A3 2.07420 0.00044 -0.00022 -0.00301 -0.00322 2.07098 A4 1.85080 -0.00013 0.00009 0.00122 0.00129 1.85208 A5 1.98237 0.00003 -0.00004 -0.00123 -0.00128 1.98109 A6 2.00767 0.00001 -0.00028 -0.00616 -0.00644 2.00124 A7 2.07791 -0.00003 -0.00010 -0.00114 -0.00125 2.07667 A8 1.95581 -0.00018 0.00034 0.00752 0.00785 1.96367 A9 1.92856 -0.00068 0.00011 0.00023 0.00034 1.92890 A10 1.88980 0.00025 -0.00015 -0.00214 -0.00229 1.88751 A11 1.92643 0.00030 0.00067 0.01731 0.01531 1.94174 A12 2.07615 0.00464 -0.00004 0.01723 0.01717 2.09332 A13 2.09006 -0.00354 0.00017 -0.01025 -0.01011 2.07995 A14 2.10904 -0.00112 -0.00005 -0.00573 -0.00579 2.10324 A15 2.24618 0.00064 -0.00030 -0.00422 -0.00453 2.24165 A16 2.00804 -0.00026 0.00021 0.00375 0.00393 2.01197 A17 2.02837 -0.00038 0.00011 0.00090 0.00097 2.02934 A18 1.90129 0.00009 0.00009 0.00275 0.00284 1.90413 A19 1.89735 -0.00008 -0.00004 -0.00045 -0.00048 1.89687 A20 1.91503 0.00004 -0.00001 0.00036 0.00035 1.91538 A21 1.91490 0.00026 -0.00019 -0.00254 -0.00273 1.91217 A22 1.91820 -0.00021 0.00004 -0.00107 -0.00103 1.91718 A23 1.91685 -0.00011 0.00011 0.00096 0.00106 1.91791 A24 1.93435 0.00004 0.00005 0.00128 0.00133 1.93568 A25 1.93406 0.00007 -0.00003 -0.00014 -0.00016 1.93390 A26 1.94367 -0.00016 0.00007 0.00098 0.00105 1.94472 A27 1.86042 -0.00010 0.00008 0.00100 0.00107 1.86149 A28 1.89459 0.00008 -0.00010 -0.00172 -0.00182 1.89277 A29 1.89416 0.00007 -0.00009 -0.00149 -0.00158 1.89258 A30 1.90029 -0.00051 0.00002 0.01197 0.01204 1.91233 A31 1.87499 -0.00050 -0.00008 0.00075 -0.00014 1.87485 A32 1.90979 0.00031 0.00001 -0.00666 -0.00639 1.90340 A33 2.02075 0.00316 -0.00034 0.01443 0.01437 2.03512 A34 1.82582 -0.00156 -0.00002 -0.01796 -0.01803 1.80779 A35 1.93046 -0.00097 0.00042 -0.00350 -0.00302 1.92744 A36 1.90245 0.00047 -0.00004 0.00161 0.00224 1.90469 A37 1.85397 0.00022 0.00041 0.01855 0.01707 1.87104 A38 1.92246 -0.00046 -0.00035 -0.01308 -0.01295 1.90951 A39 1.97796 -0.00034 -0.00032 -0.00967 -0.00898 1.96898 A40 1.91349 0.00019 0.00001 -0.00052 -0.00094 1.91254 A41 1.89260 -0.00010 0.00029 0.00309 0.00350 1.89610 A42 1.97533 -0.00030 -0.00014 -0.00723 -0.00655 1.96878 A43 1.91366 0.00037 0.00001 -0.00065 -0.00009 1.91357 A44 1.94794 -0.00016 -0.00006 -0.00469 -0.00516 1.94278 A45 1.78393 -0.00021 0.00012 0.01186 0.01002 1.79395 A46 1.92238 0.00025 0.00014 0.00165 0.00201 1.92439 A47 1.91341 0.00007 -0.00005 0.00058 0.00114 1.91455 A48 1.83355 0.00051 0.00032 0.01595 0.01526 1.84881 A49 1.90898 -0.00018 -0.00036 -0.01347 -0.01375 1.89523 A50 1.96806 0.00002 0.00026 0.00815 0.00863 1.97669 A51 1.88673 -0.00025 -0.00024 -0.01200 -0.01202 1.87471 A52 1.97264 -0.00025 0.00031 0.00856 0.00897 1.98162 A53 1.89155 0.00012 -0.00030 -0.00822 -0.00860 1.88294 A54 2.15719 0.00204 -0.00027 0.00139 0.00110 2.15829 A55 2.13880 -0.00208 -0.00005 -0.00927 -0.00934 2.12946 A56 1.98702 0.00005 0.00033 0.00777 0.00812 1.99514 A57 2.10384 0.00020 -0.00016 -0.00253 -0.00269 2.10114 A58 2.19369 0.00031 -0.00008 -0.00040 -0.00048 2.19321 A59 1.98565 -0.00050 0.00024 0.00293 0.00318 1.98883 A60 2.05980 -0.00025 0.00021 0.00422 0.00443 2.06423 A61 2.16083 0.00003 -0.00008 -0.00150 -0.00158 2.15925 A62 2.06252 0.00022 -0.00013 -0.00270 -0.00283 2.05969 A63 2.17462 0.00070 -0.00005 0.00221 0.00216 2.17678 A64 1.99619 -0.00074 0.00033 0.00370 0.00403 2.00022 A65 2.11236 0.00004 -0.00028 -0.00592 -0.00620 2.10615 D1 3.06626 0.00030 0.00095 0.02733 0.02830 3.09456 D2 1.16773 0.00055 0.00071 0.02307 0.02377 1.19150 D3 -1.03737 0.00032 0.00094 0.02690 0.02784 -1.00953 D4 -0.92881 0.00060 0.00069 0.02217 0.02285 -0.90597 D5 0.89230 0.00036 0.00114 0.03184 0.03299 0.92528 D6 3.11398 0.00029 0.00082 0.02396 0.02478 3.13876 D7 -2.87951 0.00053 0.00194 0.05474 0.05668 -2.82282 D8 1.57593 0.00098 0.00155 0.04779 0.04935 1.62528 D9 -0.63050 0.00103 0.00174 0.05276 0.05449 -0.57602 D10 3.08993 0.00003 -0.00082 -0.02128 -0.02210 3.06782 D11 1.00388 -0.00029 -0.00062 -0.01956 -0.02018 0.98370 D12 -1.09265 -0.00014 -0.00072 -0.02067 -0.02139 -1.11404 D13 -1.41867 -0.00030 -0.00257 -0.06542 -0.06877 -1.48744 D14 2.88530 -0.00009 -0.00264 -0.07545 -0.07726 2.80805 D15 0.76171 -0.00032 -0.00254 -0.07262 -0.07522 0.68649 D16 -2.36998 -0.00244 0.00421 0.04466 0.04905 -2.32093 D17 -0.16921 0.00081 0.00375 0.07059 0.07471 -0.09450 D18 1.92732 -0.00048 0.00422 0.06305 0.06741 1.99473 D19 2.57735 -0.00078 -0.00382 -0.11204 -0.11610 2.46124 D20 0.44037 -0.00077 -0.00366 -0.11235 -0.11683 0.32354 D21 -1.60576 -0.00053 -0.00405 -0.11969 -0.12375 -1.72952 D22 1.18507 -0.00004 0.00165 0.01716 0.01868 1.20374 D23 -0.92872 -0.00118 0.00197 -0.00302 -0.00094 -0.92966 D24 -3.05794 -0.00073 0.00165 0.00577 0.00750 -3.05044 D25 -1.82266 0.00019 0.00100 0.00713 0.00798 -1.81468 D26 2.34673 -0.00095 0.00132 -0.01304 -0.01164 2.33510 D27 0.21752 -0.00050 0.00101 -0.00425 -0.00320 0.21432 D28 0.09902 -0.00017 -0.00004 0.00173 0.00166 0.10068 D29 -3.06216 0.00030 0.00015 -0.00446 -0.00437 -3.06653 D30 3.10525 -0.00058 0.00063 0.01153 0.01219 3.11744 D31 -0.05594 -0.00012 0.00082 0.00534 0.00616 -0.04977 D32 3.05300 0.00038 -0.00002 0.00676 0.00667 3.05967 D33 -0.09516 0.00023 0.00006 0.00421 0.00420 -0.09096 D34 0.04784 0.00017 -0.00068 -0.00523 -0.00588 0.04196 D35 -3.10032 0.00002 -0.00060 -0.00779 -0.00835 -3.10867 D36 -3.11642 0.00049 -0.00037 -0.01075 -0.01114 -3.12755 D37 0.04453 -0.00002 -0.00056 -0.00477 -0.00535 0.03918 D38 -0.01347 0.00047 0.00022 0.00360 0.00382 -0.00965 D39 -3.13571 -0.00004 0.00003 0.00958 0.00961 -3.12610 D40 3.12402 -0.00002 0.00019 0.00237 0.00256 3.12658 D41 -0.01831 0.00018 0.00007 0.00333 0.00341 -0.01491 D42 0.02145 -0.00001 -0.00041 -0.01217 -0.01257 0.00888 D43 -3.12088 0.00020 -0.00053 -0.01121 -0.01173 -3.13261 D44 1.24291 -0.00030 0.00049 -0.01964 -0.01845 1.22446 D45 -2.97982 0.00008 0.00078 -0.00130 -0.00115 -2.98097 D46 -0.86268 -0.00015 0.00094 -0.00429 -0.00341 -0.86609 D47 -2.96517 -0.00018 0.00039 -0.02003 -0.01895 -2.98412 D48 -0.90471 0.00020 0.00067 -0.00169 -0.00165 -0.90636 D49 1.21242 -0.00003 0.00084 -0.00468 -0.00391 1.20852 D50 -0.85574 -0.00028 0.00043 -0.02113 -0.02002 -0.87576 D51 1.20472 0.00010 0.00071 -0.00280 -0.00272 1.20200 D52 -2.96133 -0.00013 0.00087 -0.00579 -0.00498 -2.96631 D53 1.02737 -0.00004 0.00021 0.00394 0.00415 1.03152 D54 -2.12324 0.00002 0.00021 0.00763 0.00784 -2.11540 D55 -1.03444 0.00002 0.00009 0.00198 0.00207 -1.03237 D56 2.09813 0.00008 0.00010 0.00567 0.00576 2.10389 D57 3.13843 -0.00002 0.00017 0.00329 0.00347 -3.14128 D58 -0.01218 0.00005 0.00018 0.00698 0.00716 -0.00502 D59 -0.17043 -0.00045 -0.00234 -0.00027 -0.00239 -0.17282 D60 1.85114 -0.00055 -0.00262 -0.01220 -0.01495 1.83619 D61 -2.32608 -0.00050 -0.00309 -0.02664 -0.02976 -2.35584 D62 1.95690 0.00062 -0.00260 0.02550 0.02315 1.98005 D63 -2.30472 0.00052 -0.00288 0.01357 0.01059 -2.29413 D64 -0.19875 0.00057 -0.00335 -0.00087 -0.00423 -0.20297 D65 -2.25379 0.00003 -0.00254 0.00934 0.00713 -2.24665 D66 -0.23222 -0.00007 -0.00282 -0.00258 -0.00543 -0.23765 D67 1.87375 -0.00002 -0.00329 -0.01703 -0.02024 1.85351 D68 -2.57587 0.00044 0.00209 0.10563 0.10792 -2.46795 D69 -0.51937 0.00060 0.00211 0.10854 0.11068 -0.40869 D70 1.51317 0.00068 0.00217 0.11605 0.11810 1.63127 D71 1.61892 -0.00009 0.00206 0.09698 0.09912 1.71804 D72 -2.60776 0.00008 0.00208 0.09989 0.10188 -2.50588 D73 -0.57522 0.00016 0.00214 0.10740 0.10930 -0.46592 D74 -0.50991 -0.00003 0.00204 0.10183 0.10375 -0.40616 D75 1.54659 0.00013 0.00206 0.10475 0.10652 1.65311 D76 -2.70405 0.00021 0.00213 0.11225 0.11394 -2.59012 D77 2.50844 -0.00032 0.00011 -0.06491 -0.06525 2.44320 D78 0.47158 -0.00025 0.00048 -0.05182 -0.05137 0.42021 D79 -1.62203 -0.00009 0.00083 -0.03871 -0.03799 -1.66001 D80 0.40845 -0.00002 0.00020 -0.06265 -0.06305 0.34540 D81 -1.62842 0.00004 0.00057 -0.04956 -0.04917 -1.67759 D82 2.56116 0.00021 0.00092 -0.03644 -0.03579 2.52537 D83 -1.63056 -0.00023 0.00000 -0.07082 -0.07100 -1.70156 D84 2.61576 -0.00017 0.00037 -0.05773 -0.05712 2.55864 D85 0.52215 0.00000 0.00072 -0.04461 -0.04374 0.47841 D86 -0.00657 0.00012 0.00005 0.00245 0.00250 -0.00407 D87 -3.13966 0.00006 0.00005 -0.00104 -0.00099 -3.14064 D88 3.13581 -0.00010 0.00018 0.00143 0.00160 3.13741 D89 0.00272 -0.00016 0.00018 -0.00206 -0.00188 0.00084 D90 3.13219 -0.00010 0.00012 -0.00054 -0.00042 3.13177 D91 -0.00242 0.00007 0.00003 0.00214 0.00216 -0.00026 D92 -0.01844 -0.00004 0.00013 0.00319 0.00330 -0.01513 D93 3.13014 0.00013 0.00003 0.00587 0.00588 3.13601 Item Value Threshold Converged? Maximum Force 0.004645 0.002500 NO RMS Force 0.000747 0.001667 YES Maximum Displacement 0.314466 0.010000 NO RMS Displacement 0.077109 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.602620 0.000000 3 O 1.607663 2.480474 0.000000 4 O 1.625961 2.489233 2.584489 0.000000 5 O 5.791544 4.502640 6.878827 6.429158 0.000000 6 O 4.419833 2.910102 5.093974 4.578186 3.570263 7 O 1.472914 2.646132 2.577426 2.609956 5.960403 8 O 5.824558 4.809922 6.977396 5.271322 4.390847 9 O 8.922000 8.076746 9.550590 7.912081 8.583161 10 N 6.374124 5.050687 7.098082 6.040457 4.792893 11 N 7.180434 6.232251 8.040350 6.334859 6.400478 12 C 2.625186 1.442944 3.858637 3.075123 3.375352 13 C 9.187771 8.068146 9.471469 8.559748 8.512144 14 C 5.795486 4.295212 6.507528 5.841677 3.595104 15 C 3.921333 2.408394 4.848220 4.412761 2.471461 16 C 5.157223 3.795056 6.271869 5.510461 1.420619 17 C 6.241597 4.762504 7.181557 6.434494 2.412838 18 C 6.292263 5.185246 7.228818 5.695831 5.036997 19 C 8.045252 7.072312 8.695752 7.186754 7.432686 20 C 8.047016 6.904335 8.519552 7.417663 7.202673 21 C 7.256497 5.960490 7.751156 6.865386 6.003497 22 H 2.171540 2.603526 0.968761 2.731909 7.033211 23 H 2.164228 3.339366 3.029028 0.967929 7.135241 24 H 5.553012 4.466721 6.754435 6.238693 0.969243 25 H 7.395701 6.609097 8.361774 6.406680 6.816809 26 H 2.835576 2.073414 4.219652 3.503365 3.155720 27 H 2.907997 2.084812 4.230022 2.739048 3.944525 28 H 10.131854 8.999287 10.492135 9.462600 9.092862 29 H 9.207200 8.230498 9.389272 8.461004 9.189343 30 H 9.316423 8.112424 9.482038 8.856841 8.488560 31 H 6.424345 4.875819 6.924397 6.584335 4.149425 32 H 4.104272 2.577175 4.798711 4.933672 2.506592 33 H 5.155932 4.011141 6.453614 5.272256 2.082523 34 H 6.843191 5.303391 7.668049 7.228357 2.405305 35 H 7.001342 5.607813 8.040735 7.018191 3.001003 36 H 7.499127 6.115701 7.836992 7.301205 6.088438 6 7 8 9 10 6 O 0.000000 7 O 5.439032 0.000000 8 O 3.091867 6.576266 0.000000 9 O 6.079623 10.065165 4.556104 0.000000 10 N 2.361098 7.425345 2.307899 4.049667 0.000000 11 N 4.215846 8.193832 2.277036 2.280825 2.327988 12 C 2.401722 3.252141 3.695243 7.533977 4.334162 13 C 5.678193 10.485972 5.585637 2.898846 3.811344 14 C 1.415407 6.746430 2.821025 5.520577 1.474309 15 C 1.434058 4.613786 3.451540 7.216627 3.485360 16 C 2.399092 5.600977 3.061817 7.236344 3.508892 17 C 2.383194 6.903025 2.926159 6.420920 2.564776 18 C 3.011246 7.242657 1.223737 3.583833 1.392688 19 C 4.907996 9.188116 3.602064 1.222726 2.829738 20 C 4.466073 9.270147 4.086950 2.386929 2.424718 21 C 3.301267 8.437719 3.547038 3.557883 1.384184 22 H 4.777875 3.409911 6.778051 8.960707 6.653471 23 H 5.508087 2.689564 5.921789 8.492340 6.884212 24 H 4.117587 5.496374 4.707030 9.100868 5.458784 25 H 4.901714 8.314611 2.461512 2.474098 3.231799 26 H 3.345682 2.924878 4.279372 8.413838 5.204744 27 H 2.579352 3.620515 2.977288 6.753998 3.994406 28 H 6.515114 11.390857 6.062791 2.895632 4.446171 29 H 6.119322 10.557102 6.048492 2.897365 4.446579 30 H 5.660582 10.634120 6.085249 3.971893 4.035732 31 H 2.053156 7.433304 3.854125 5.871142 2.032617 32 H 2.076658 4.708991 4.516013 8.113792 4.255075 33 H 2.933528 5.505812 2.498362 6.976075 3.675479 34 H 2.998382 7.457489 4.014847 7.228292 3.336346 35 H 3.237784 7.620607 2.676161 6.059628 2.660384 36 H 3.410243 8.702695 4.384484 4.484406 2.081350 11 12 13 14 15 11 N 0.000000 12 C 5.468583 0.000000 13 C 3.777482 7.770545 0.000000 14 C 3.698341 3.561447 4.973870 0.000000 15 C 5.151693 1.513111 7.052929 2.351910 0.000000 16 C 5.043399 2.547770 7.295223 2.450898 1.545396 17 C 4.400908 3.691539 6.174900 1.539862 2.403590 18 C 1.378197 4.296210 4.362315 2.482461 3.835777 19 C 1.403790 6.493652 2.537909 4.300185 6.063380 20 C 2.399224 6.455100 1.498972 3.742059 5.775950 21 C 2.664245 5.476920 2.515615 2.465564 4.611524 22 H 7.600899 3.995232 8.736756 6.161108 4.807120 23 H 6.974064 3.854548 9.338563 6.741185 5.268647 24 H 6.860223 3.313758 9.240596 4.344579 2.836956 25 H 1.010598 5.785619 4.586050 4.498412 5.671509 26 H 6.267940 1.096823 8.771998 4.356460 2.145635 27 H 4.694961 1.094319 7.334178 3.592411 2.147400 28 H 4.128913 8.592625 1.095748 5.664504 7.837823 29 H 4.125156 8.069271 1.095754 5.629149 7.518459 30 H 4.553814 7.901806 1.094476 4.941669 7.051759 31 H 4.357943 4.361558 4.753465 1.095308 3.041993 32 H 6.127553 2.147735 7.644638 2.931658 1.099268 33 H 4.706777 2.596609 7.469394 3.005363 2.178991 34 H 5.341173 4.358033 6.632895 2.156266 2.923003 35 H 4.058579 4.422341 6.104701 2.212015 3.326868 36 H 3.743259 5.765448 2.754852 2.573154 4.733323 16 17 18 19 20 16 C 0.000000 17 C 1.530416 0.000000 18 C 3.672386 3.088373 0.000000 19 C 6.091852 5.240276 2.505092 0.000000 20 C 5.933243 4.891552 2.863469 1.457528 0.000000 21 C 4.791364 3.703669 2.410964 2.409698 1.352835 22 H 6.296211 7.020487 6.869617 8.126566 7.878064 23 H 6.270385 7.262949 6.420126 7.854097 8.198194 24 H 1.953268 3.230826 5.519401 7.988393 7.882066 25 H 5.479165 5.018718 2.027363 2.061033 3.313147 26 H 2.725768 4.136809 5.070480 7.388393 7.417998 27 H 2.863744 3.830106 3.651061 5.794974 5.967119 28 H 7.908311 6.701548 4.863063 2.829185 2.149374 29 H 7.913023 6.926308 4.851821 2.827951 2.148106 30 H 7.364117 6.182754 4.877598 3.464836 2.154836 31 H 3.255049 2.179123 3.322229 4.661255 3.774835 32 H 2.163909 2.926621 4.815105 6.935253 6.477394 33 H 1.091561 2.158631 3.413936 5.917175 6.023806 34 H 2.132692 1.096350 4.082152 6.037559 5.494789 35 H 2.207032 1.092446 2.878069 4.952074 4.788971 36 H 5.018454 3.855386 3.350199 3.408525 2.119545 21 22 23 24 25 21 C 0.000000 22 H 7.163917 0.000000 23 H 7.721218 3.319905 0.000000 24 H 6.732785 7.034642 6.848305 0.000000 25 H 3.674797 7.985951 6.930450 7.165129 0.000000 26 H 6.424628 4.578162 4.096012 2.789275 6.490164 27 H 5.160147 4.278381 3.471682 3.890166 4.890568 28 H 3.237584 9.780167 10.216761 9.834083 4.828322 29 H 3.232928 8.604819 9.188867 9.864711 4.821956 30 H 2.651825 8.721509 9.691087 9.276569 5.448259 31 H 2.422653 6.498038 7.519669 4.994922 5.258519 32 H 5.231337 4.800184 5.790170 2.902024 6.709880 33 H 5.047931 6.528080 5.931006 2.219151 4.953581 34 H 4.237880 7.514271 8.080947 3.358479 6.017894 35 H 3.784151 7.879828 7.790958 3.717943 4.580752 36 H 1.081465 7.214735 8.206876 6.894004 4.753454 26 27 28 29 30 26 H 0.000000 27 H 1.793651 0.000000 28 H 9.552646 8.115329 0.000000 29 H 9.107066 7.573907 1.757728 0.000000 30 H 8.912475 7.609403 1.776947 1.776828 0.000000 31 H 5.165247 4.530985 5.461362 5.473730 4.487746 32 H 2.537485 3.050867 8.461796 8.129115 7.499371 33 H 2.649867 2.555262 8.027438 8.036983 7.692795 34 H 4.716103 4.697360 7.135866 7.454523 6.478295 35 H 4.803089 4.350792 6.472396 6.913466 6.236608 36 H 6.716478 5.639962 3.523072 3.516210 2.435597 31 32 33 34 35 31 H 0.000000 32 H 3.290592 0.000000 33 H 3.979358 3.020741 0.000000 34 H 2.284948 3.057820 2.983678 0.000000 35 H 2.859207 3.965790 2.383704 1.769479 0.000000 36 H 2.057408 5.139956 5.483543 4.129825 4.116749 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.956607 -1.272278 0.033806 2 8 0 -2.824566 -0.294153 0.608390 3 8 0 -4.361550 -2.091624 1.356407 4 8 0 -3.058832 -2.285030 -0.867352 5 8 0 -1.273830 3.855132 -0.199333 6 8 0 -0.112000 0.691966 0.980204 7 8 0 -5.109546 -0.682909 -0.668227 8 8 0 1.234293 0.627285 -1.802411 9 8 0 4.844227 -2.083314 -1.186695 10 7 0 2.148274 0.539030 0.314956 11 7 0 3.048003 -0.700402 -1.438277 12 6 0 -2.141653 0.594807 -0.300162 13 6 0 5.086748 -1.493889 1.641214 14 6 0 1.110143 1.402193 0.907254 15 6 0 -1.202632 1.482102 0.487527 16 6 0 -0.594992 2.618338 -0.365697 17 6 0 0.827287 2.733753 0.187450 18 6 0 2.072138 0.182647 -1.029208 19 6 0 4.057679 -1.302153 -0.670763 20 6 0 4.051663 -0.904216 0.731378 21 6 0 3.106251 -0.026446 1.138658 22 1 0 -3.593214 -2.474873 1.805048 23 1 0 -3.615390 -2.757731 -1.502711 24 1 0 -2.030492 3.868011 -0.804914 25 1 0 3.014871 -0.958097 -2.414906 26 1 0 -2.887703 1.213737 -0.813345 27 1 0 -1.574898 0.011306 -1.032179 28 1 0 6.097112 -1.256862 1.289581 29 1 0 5.009684 -2.586736 1.661798 30 1 0 4.979465 -1.119998 2.664236 31 1 0 1.477635 1.586802 1.922423 32 1 0 -1.741939 1.928923 1.334809 33 1 0 -0.558401 2.324017 -1.416193 34 1 0 0.825783 3.539496 0.930928 35 1 0 1.572356 2.979971 -0.572607 36 1 0 3.058948 0.294177 2.170418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4197288 0.1429652 0.1222204 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1959.3319112518 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.83977624 A.U. after 16 cycles Convg = 0.7794D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005378271 RMS 0.001065797 Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.29D-01 RLast= 4.76D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00197 0.00252 0.00381 0.01276 0.01315 Eigenvalues --- 0.01508 0.02025 0.02071 0.02419 0.02482 Eigenvalues --- 0.02527 0.02590 0.02654 0.02810 0.02861 Eigenvalues --- 0.02980 0.03321 0.03962 0.04086 0.04417 Eigenvalues --- 0.05140 0.05173 0.05314 0.05384 0.05424 Eigenvalues --- 0.05513 0.05741 0.05816 0.05967 0.06187 Eigenvalues --- 0.07195 0.07462 0.07625 0.07695 0.08526 Eigenvalues --- 0.09058 0.11620 0.12212 0.13851 0.14207 Eigenvalues --- 0.14400 0.15071 0.15975 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16056 0.16255 Eigenvalues --- 0.17039 0.19279 0.19698 0.21256 0.21674 Eigenvalues --- 0.22042 0.22156 0.23052 0.24145 0.24708 Eigenvalues --- 0.24958 0.25007 0.25039 0.25673 0.25760 Eigenvalues --- 0.27483 0.27884 0.28123 0.33543 0.33896 Eigenvalues --- 0.34068 0.34243 0.34267 0.34455 0.34493 Eigenvalues --- 0.34580 0.34667 0.35237 0.37037 0.37365 Eigenvalues --- 0.38551 0.39511 0.41429 0.44227 0.47590 Eigenvalues --- 0.49100 0.50275 0.51236 0.51533 0.54513 Eigenvalues --- 0.56918 0.61010 0.62059 0.64231 0.68572 Eigenvalues --- 0.77158 0.82470 0.93836 0.94145 0.96602 Eigenvalues --- 0.99703 1.032111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.514 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05192009 RMS(Int)= 0.00048204 Iteration 2 RMS(Cart)= 0.00139922 RMS(Int)= 0.00006275 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00006275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02851 0.00136 0.00000 0.00391 0.00391 3.03242 R2 3.03804 0.00031 0.00000 0.00372 0.00372 3.04177 R3 3.07262 0.00006 0.00000 0.00448 0.00448 3.07710 R4 2.78340 0.00152 0.00000 0.00072 0.00072 2.78412 R5 2.72677 0.00108 0.00000 0.00413 0.00413 2.73090 R6 1.83069 0.00298 0.00000 0.00304 0.00304 1.83373 R7 1.82912 0.00359 0.00000 0.00367 0.00367 1.83279 R8 2.68458 0.00037 0.00000 0.00110 0.00110 2.68568 R9 1.83160 -0.00018 0.00000 -0.00047 -0.00047 1.83113 R10 2.67473 -0.00070 0.00000 -0.00151 -0.00158 2.67316 R11 2.70998 -0.00081 0.00000 0.00114 0.00116 2.71113 R12 2.31253 0.00061 0.00000 -0.00004 -0.00004 2.31249 R13 2.31062 -0.00057 0.00000 -0.00109 -0.00109 2.30953 R14 2.78604 -0.00130 0.00000 0.00401 0.00401 2.79005 R15 2.63180 0.00190 0.00000 0.00307 0.00307 2.63487 R16 2.61573 0.00221 0.00000 0.00224 0.00224 2.61797 R17 2.60441 0.00335 0.00000 0.00314 0.00314 2.60756 R18 2.65278 0.00254 0.00000 0.00355 0.00355 2.65633 R19 1.90975 0.00298 0.00000 0.00339 0.00339 1.91314 R20 2.85937 0.00039 0.00000 0.00084 0.00084 2.86021 R21 2.07269 0.00020 0.00000 0.00026 0.00026 2.07296 R22 2.06796 -0.00001 0.00000 -0.00050 -0.00050 2.06746 R23 2.83265 0.00131 0.00000 0.00241 0.00241 2.83505 R24 2.07066 0.00012 0.00000 0.00019 0.00019 2.07085 R25 2.07067 0.00011 0.00000 0.00018 0.00018 2.07086 R26 2.06826 -0.00002 0.00000 -0.00008 -0.00008 2.06818 R27 2.90992 -0.00031 0.00000 -0.00074 -0.00081 2.90911 R28 2.06983 0.00018 0.00000 -0.00003 -0.00003 2.06980 R29 2.92038 0.00132 0.00000 0.00235 0.00244 2.92281 R30 2.07731 -0.00021 0.00000 -0.00080 -0.00080 2.07651 R31 2.89207 0.00014 0.00000 0.00100 0.00103 2.89309 R32 2.06275 0.00223 0.00000 0.00196 0.00196 2.06471 R33 2.07180 -0.00033 0.00000 -0.00057 -0.00057 2.07123 R34 2.06442 -0.00151 0.00000 -0.00186 -0.00186 2.06256 R35 2.75433 0.00342 0.00000 0.00424 0.00424 2.75857 R36 2.55649 -0.00022 0.00000 -0.00048 -0.00048 2.55600 R37 2.04367 0.00266 0.00000 0.00380 0.00380 2.04747 A1 1.76606 -0.00109 0.00000 -0.00454 -0.00455 1.76151 A2 1.76077 -0.00078 0.00000 -0.00234 -0.00234 1.75843 A3 2.07098 0.00090 0.00000 0.00447 0.00447 2.07545 A4 1.85208 -0.00017 0.00000 -0.00188 -0.00189 1.85019 A5 1.98109 0.00033 0.00000 0.00171 0.00172 1.98281 A6 2.00124 0.00050 0.00000 0.00120 0.00120 2.00244 A7 2.07667 0.00053 0.00000 -0.00218 -0.00218 2.07448 A8 1.96367 -0.00037 0.00000 -0.00565 -0.00565 1.95801 A9 1.92890 -0.00085 0.00000 -0.00630 -0.00630 1.92261 A10 1.88751 0.00077 0.00000 0.00271 0.00271 1.89022 A11 1.94174 -0.00077 0.00000 0.00389 0.00337 1.94512 A12 2.09332 -0.00538 0.00000 -0.00561 -0.00561 2.08771 A13 2.07995 0.00346 0.00000 0.00309 0.00309 2.08304 A14 2.10324 0.00190 0.00000 0.00198 0.00197 2.10521 A15 2.24165 0.00074 0.00000 0.00303 0.00303 2.24468 A16 2.01197 -0.00058 0.00000 -0.00194 -0.00194 2.01003 A17 2.02934 -0.00016 0.00000 -0.00109 -0.00109 2.02824 A18 1.90413 -0.00061 0.00000 -0.00180 -0.00181 1.90233 A19 1.89687 0.00010 0.00000 0.00115 0.00115 1.89803 A20 1.91538 0.00032 0.00000 0.00003 0.00002 1.91541 A21 1.91217 0.00060 0.00000 0.00365 0.00365 1.91583 A22 1.91718 -0.00014 0.00000 -0.00237 -0.00237 1.91480 A23 1.91791 -0.00028 0.00000 -0.00062 -0.00062 1.91729 A24 1.93568 -0.00004 0.00000 -0.00062 -0.00062 1.93507 A25 1.93390 0.00017 0.00000 0.00057 0.00057 1.93447 A26 1.94472 -0.00032 0.00000 -0.00099 -0.00099 1.94373 A27 1.86149 -0.00022 0.00000 -0.00129 -0.00129 1.86020 A28 1.89277 0.00025 0.00000 0.00116 0.00116 1.89394 A29 1.89258 0.00017 0.00000 0.00120 0.00120 1.89378 A30 1.91233 -0.00111 0.00000 -0.00125 -0.00114 1.91119 A31 1.87485 0.00203 0.00000 0.00089 0.00056 1.87541 A32 1.90340 -0.00015 0.00000 0.00174 0.00184 1.90524 A33 2.03512 -0.00268 0.00000 -0.00537 -0.00522 2.02991 A34 1.80779 0.00236 0.00000 0.00552 0.00545 1.81324 A35 1.92744 -0.00043 0.00000 -0.00110 -0.00107 1.92637 A36 1.90469 -0.00004 0.00000 0.00220 0.00225 1.90693 A37 1.87104 -0.00039 0.00000 -0.00029 -0.00043 1.87061 A38 1.90951 0.00039 0.00000 -0.00085 -0.00081 1.90869 A39 1.96898 -0.00006 0.00000 -0.00040 -0.00034 1.96865 A40 1.91254 0.00005 0.00000 0.00104 0.00101 1.91355 A41 1.89610 0.00007 0.00000 -0.00177 -0.00176 1.89434 A42 1.96878 0.00000 0.00000 -0.00230 -0.00222 1.96656 A43 1.91357 -0.00061 0.00000 -0.00033 -0.00029 1.91328 A44 1.94278 -0.00000 0.00000 -0.00082 -0.00086 1.94192 A45 1.79395 0.00073 0.00000 0.00041 0.00025 1.79421 A46 1.92439 -0.00035 0.00000 0.00038 0.00039 1.92478 A47 1.91455 0.00028 0.00000 0.00292 0.00297 1.91752 A48 1.84881 -0.00188 0.00000 -0.00432 -0.00467 1.84415 A49 1.89523 0.00080 0.00000 0.00527 0.00533 1.90057 A50 1.97669 0.00050 0.00000 -0.00370 -0.00361 1.97307 A51 1.87471 0.00126 0.00000 0.00420 0.00427 1.87897 A52 1.98162 -0.00048 0.00000 -0.00385 -0.00376 1.97786 A53 1.88294 -0.00009 0.00000 0.00317 0.00313 1.88607 A54 2.15829 -0.00092 0.00000 0.00077 0.00077 2.15906 A55 2.12946 0.00278 0.00000 0.00248 0.00248 2.13195 A56 1.99514 -0.00184 0.00000 -0.00330 -0.00330 1.99184 A57 2.10114 0.00070 0.00000 0.00144 0.00144 2.10259 A58 2.19321 0.00016 0.00000 0.00156 0.00156 2.19477 A59 1.98883 -0.00086 0.00000 -0.00300 -0.00300 1.98583 A60 2.06423 -0.00096 0.00000 -0.00253 -0.00252 2.06171 A61 2.15925 0.00006 0.00000 0.00070 0.00070 2.15995 A62 2.05969 0.00090 0.00000 0.00183 0.00183 2.06152 A63 2.17678 -0.00083 0.00000 -0.00076 -0.00076 2.17602 A64 2.00022 -0.00032 0.00000 -0.00269 -0.00269 1.99753 A65 2.10615 0.00115 0.00000 0.00343 0.00344 2.10959 D1 3.09456 0.00006 0.00000 0.00666 0.00667 3.10123 D2 1.19150 0.00075 0.00000 0.01053 0.01052 1.20202 D3 -1.00953 0.00016 0.00000 0.00801 0.00801 -1.00152 D4 -0.90597 0.00091 0.00000 0.01169 0.01168 -0.89428 D5 0.92528 -0.00037 0.00000 0.00704 0.00704 0.93233 D6 3.13876 0.00037 0.00000 0.00834 0.00834 -3.13609 D7 -2.82282 -0.00013 0.00000 0.01483 0.01483 -2.80799 D8 1.62528 0.00137 0.00000 0.02106 0.02106 1.64634 D9 -0.57602 0.00073 0.00000 0.01947 0.01947 -0.55655 D10 3.06782 0.00019 0.00000 -0.00395 -0.00395 3.06387 D11 0.98370 -0.00024 0.00000 -0.00799 -0.00799 0.97571 D12 -1.11404 -0.00016 0.00000 -0.00796 -0.00796 -1.12200 D13 -1.48744 0.00035 0.00000 -0.01552 -0.01558 -1.50302 D14 2.80805 -0.00018 0.00000 -0.01450 -0.01444 2.79361 D15 0.68649 -0.00012 0.00000 -0.01742 -0.01742 0.66907 D16 -2.32093 0.00282 0.00000 0.05934 0.05939 -2.26154 D17 -0.09450 0.00011 0.00000 0.05238 0.05248 -0.04203 D18 1.99473 0.00068 0.00000 0.05254 0.05255 2.04728 D19 2.46124 -0.00022 0.00000 -0.03656 -0.03656 2.42468 D20 0.32354 0.00012 0.00000 -0.03719 -0.03722 0.28632 D21 -1.72952 0.00005 0.00000 -0.03447 -0.03446 -1.76398 D22 1.20374 -0.00064 0.00000 -0.02684 -0.02695 1.17679 D23 -0.92966 -0.00048 0.00000 -0.02306 -0.02296 -0.95263 D24 -3.05044 -0.00009 0.00000 -0.02255 -0.02253 -3.07297 D25 -1.81468 -0.00057 0.00000 -0.02199 -0.02210 -1.83679 D26 2.33510 -0.00041 0.00000 -0.01820 -0.01811 2.31698 D27 0.21432 -0.00002 0.00000 -0.01770 -0.01768 0.19664 D28 0.10068 -0.00084 0.00000 0.00088 0.00087 0.10155 D29 -3.06653 -0.00005 0.00000 -0.00102 -0.00102 -3.06756 D30 3.11744 -0.00081 0.00000 -0.00397 -0.00397 3.11347 D31 -0.04977 -0.00002 0.00000 -0.00586 -0.00586 -0.05564 D32 3.05967 -0.00035 0.00000 0.00106 0.00104 3.06072 D33 -0.09096 -0.00031 0.00000 -0.00086 -0.00086 -0.09182 D34 0.04196 0.00025 0.00000 0.00648 0.00649 0.04845 D35 -3.10867 0.00029 0.00000 0.00457 0.00459 -3.10408 D36 -3.12755 0.00046 0.00000 -0.00103 -0.00104 -3.12859 D37 0.03918 -0.00026 0.00000 0.00086 0.00085 0.04003 D38 -0.00965 0.00046 0.00000 -0.00141 -0.00141 -0.01106 D39 -3.12610 -0.00026 0.00000 0.00048 0.00047 -3.12562 D40 3.12658 0.00012 0.00000 0.00155 0.00155 3.12814 D41 -0.01491 0.00024 0.00000 0.00372 0.00372 -0.01119 D42 0.00888 0.00013 0.00000 0.00194 0.00194 0.01082 D43 -3.13261 0.00025 0.00000 0.00411 0.00410 -3.12850 D44 1.22446 0.00021 0.00000 -0.02277 -0.02271 1.20175 D45 -2.98097 -0.00034 0.00000 -0.02190 -0.02194 -3.00291 D46 -0.86609 -0.00026 0.00000 -0.02369 -0.02370 -0.88979 D47 -2.98412 0.00033 0.00000 -0.02028 -0.02023 -3.00435 D48 -0.90636 -0.00022 0.00000 -0.01941 -0.01946 -0.92582 D49 1.20852 -0.00015 0.00000 -0.02121 -0.02121 1.18730 D50 -0.87576 0.00028 0.00000 -0.02023 -0.02018 -0.89594 D51 1.20200 -0.00027 0.00000 -0.01936 -0.01941 1.18259 D52 -2.96631 -0.00020 0.00000 -0.02116 -0.02116 -2.98747 D53 1.03152 -0.00006 0.00000 0.00013 0.00013 1.03165 D54 -2.11540 -0.00011 0.00000 0.00145 0.00145 -2.11395 D55 -1.03237 0.00014 0.00000 0.00176 0.00176 -1.03061 D56 2.10389 0.00008 0.00000 0.00308 0.00308 2.10697 D57 -3.14128 0.00001 0.00000 0.00051 0.00051 -3.14077 D58 -0.00502 -0.00004 0.00000 0.00183 0.00183 -0.00319 D59 -0.17282 -0.00043 0.00000 -0.04688 -0.04686 -0.21967 D60 1.83619 0.00047 0.00000 -0.04172 -0.04177 1.79442 D61 -2.35584 0.00122 0.00000 -0.03645 -0.03645 -2.39229 D62 1.98005 -0.00215 0.00000 -0.05160 -0.05157 1.92848 D63 -2.29413 -0.00125 0.00000 -0.04644 -0.04648 -2.34061 D64 -0.20297 -0.00050 0.00000 -0.04117 -0.04116 -0.24413 D65 -2.24665 -0.00122 0.00000 -0.04889 -0.04880 -2.29546 D66 -0.23765 -0.00033 0.00000 -0.04373 -0.04372 -0.28136 D67 1.85351 0.00042 0.00000 -0.03846 -0.03840 1.81511 D68 -2.46795 -0.00048 0.00000 0.00689 0.00690 -2.46105 D69 -0.40869 -0.00076 0.00000 0.00564 0.00565 -0.40304 D70 1.63127 -0.00021 0.00000 0.00939 0.00938 1.64065 D71 1.71804 -0.00013 0.00000 0.00459 0.00460 1.72264 D72 -2.50588 -0.00041 0.00000 0.00335 0.00334 -2.50254 D73 -0.46592 0.00014 0.00000 0.00710 0.00708 -0.45884 D74 -0.40616 -0.00020 0.00000 0.00478 0.00477 -0.40138 D75 1.65311 -0.00048 0.00000 0.00354 0.00352 1.65663 D76 -2.59012 0.00008 0.00000 0.00729 0.00725 -2.58286 D77 2.44320 0.00056 0.00000 0.02183 0.02178 2.46498 D78 0.42021 -0.00004 0.00000 0.01591 0.01593 0.43615 D79 -1.66001 -0.00049 0.00000 0.01145 0.01143 -1.64859 D80 0.34540 0.00045 0.00000 0.02442 0.02435 0.36975 D81 -1.67759 -0.00015 0.00000 0.01851 0.01851 -1.65908 D82 2.52537 -0.00060 0.00000 0.01405 0.01400 2.53938 D83 -1.70156 0.00035 0.00000 0.02249 0.02246 -1.67910 D84 2.55864 -0.00025 0.00000 0.01658 0.01662 2.57526 D85 0.47841 -0.00070 0.00000 0.01211 0.01211 0.49052 D86 -0.00407 0.00004 0.00000 0.00011 0.00011 -0.00396 D87 -3.14064 0.00009 0.00000 -0.00113 -0.00113 3.14141 D88 3.13741 -0.00009 0.00000 -0.00219 -0.00219 3.13523 D89 0.00084 -0.00003 0.00000 -0.00343 -0.00343 -0.00259 D90 3.13177 -0.00011 0.00000 -0.00262 -0.00262 3.12915 D91 -0.00026 -0.00014 0.00000 -0.00057 -0.00057 -0.00083 D92 -0.01513 -0.00017 0.00000 -0.00132 -0.00131 -0.01645 D93 3.13601 -0.00020 0.00000 0.00073 0.00074 3.13675 Item Value Threshold Converged? Maximum Force 0.005378 0.002500 NO RMS Force 0.001066 0.001667 YES Maximum Displacement 0.194370 0.010000 NO RMS Displacement 0.052379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604690 0.000000 3 O 1.609634 2.478951 0.000000 4 O 1.628330 2.490244 2.586118 0.000000 5 O 5.804073 4.514899 6.891940 6.436944 0.000000 6 O 4.414667 2.898945 5.079295 4.580309 3.568503 7 O 1.473295 2.651758 2.580862 2.613309 5.978748 8 O 5.670630 4.669366 6.835590 5.120088 4.312895 9 O 8.790853 7.979970 9.438486 7.744800 8.535752 10 N 6.315104 5.000002 7.045331 5.965493 4.773519 11 N 7.037273 6.115834 7.912877 6.167495 6.342605 12 C 2.627164 1.445130 3.859425 3.080952 3.377545 13 C 9.142787 8.043071 9.445392 8.473917 8.507759 14 C 5.781291 4.281368 6.490324 5.819762 3.599771 15 C 3.923053 2.408969 4.846962 4.417289 2.471209 16 C 5.162064 3.799003 6.274481 5.512039 1.421202 17 C 6.241124 4.759877 7.175813 6.431040 2.413516 18 C 6.167725 5.075898 7.115773 5.559036 4.981872 19 C 7.931104 6.985831 8.598343 7.039846 7.392707 20 C 7.979995 6.856734 8.467671 7.316786 7.185233 21 C 7.216843 5.933192 7.721813 6.797700 5.999801 22 H 2.170752 2.591653 0.970370 2.731675 7.033381 23 H 2.163454 3.338106 3.037503 0.969870 7.134080 24 H 5.580799 4.494551 6.785460 6.258505 0.968995 25 H 7.217642 6.466468 8.201857 6.204608 6.744079 26 H 2.834398 2.076246 4.218091 3.507778 3.167349 27 H 2.912715 2.086528 4.234648 2.748456 3.934625 28 H 10.072789 8.963418 10.455802 9.359834 9.077694 29 H 9.159406 8.204274 9.359315 8.372693 9.186635 30 H 9.303762 8.114767 9.488667 8.801596 8.501068 31 H 6.431732 4.885190 6.928819 6.574438 4.179922 32 H 4.112392 2.587528 4.807539 4.945006 2.502518 33 H 5.157709 4.012348 6.453402 5.269608 2.083240 34 H 6.838885 5.296110 7.656626 7.221347 2.413964 35 H 7.002580 5.606605 8.036560 7.016920 2.993406 36 H 7.498722 6.123752 7.846671 7.270020 6.105179 6 7 8 9 10 6 O 0.000000 7 O 5.436977 0.000000 8 O 3.060893 6.415258 0.000000 9 O 6.082879 9.921102 4.561230 0.000000 10 N 2.361227 7.367659 2.309813 4.051999 0.000000 11 N 4.205518 8.041980 2.280056 2.282939 2.328263 12 C 2.404498 3.254672 3.553213 7.440116 4.284707 13 C 5.697616 10.437465 5.590382 2.900071 3.813498 14 C 1.414573 6.737945 2.817961 5.525158 1.476429 15 C 1.434671 4.616982 3.359677 7.177514 3.464523 16 C 2.400257 5.611801 2.982512 7.181367 3.476701 17 C 2.382669 6.909519 2.933604 6.417179 2.562058 18 C 2.994015 7.114201 1.223716 3.588197 1.394313 19 C 4.911820 9.065634 3.607430 1.222151 2.832658 20 C 4.477016 9.199912 4.090449 2.389415 2.425058 21 C 3.314747 8.398971 3.550621 3.560414 1.385368 22 H 4.751457 3.411812 6.640484 8.856169 6.593869 23 H 5.509540 2.683560 5.762036 8.305489 6.804175 24 H 4.123880 5.530385 4.601430 9.024701 5.427510 25 H 4.886611 8.121927 2.464526 2.476799 3.233614 26 H 3.350999 2.924340 4.136732 8.311467 5.160556 27 H 2.588750 3.624528 2.816465 6.631277 3.924460 28 H 6.530018 11.325774 6.067095 2.895827 4.446628 29 H 6.142063 10.504524 6.052983 2.897008 4.450182 30 H 5.685054 10.621119 6.089554 3.973081 4.037729 31 H 2.053731 7.449652 3.855339 5.882510 2.038618 32 H 2.076282 4.713642 4.432588 8.101811 4.257394 33 H 2.940007 5.514940 2.390298 6.879294 3.619054 34 H 2.982119 7.462034 4.027117 7.250994 3.351598 35 H 3.245189 7.628860 2.732182 6.054752 2.655290 36 H 3.430492 8.705771 4.387407 4.490292 2.082231 11 12 13 14 15 11 N 0.000000 12 C 5.356463 0.000000 13 C 3.779248 7.738718 0.000000 14 C 3.698965 3.552391 4.980712 0.000000 15 C 5.093634 1.513556 7.057914 2.354441 0.000000 16 C 4.979909 2.548933 7.271629 2.446667 1.546685 17 C 4.399535 3.692158 6.168144 1.539433 2.405269 18 C 1.379859 4.188838 4.367070 2.481668 3.773375 19 C 1.405669 6.409191 2.539005 4.305391 6.028966 20 C 2.400335 6.405147 1.500246 3.746087 5.764952 21 C 2.665618 5.447234 2.517002 2.470655 4.612360 22 H 7.478160 3.987620 8.708998 6.130928 4.795526 23 H 6.792713 3.852634 9.242490 6.716599 5.267612 24 H 6.774525 3.326183 9.220939 4.347972 2.845303 25 H 1.012389 5.649949 4.589299 4.499425 5.598947 26 H 6.151510 1.096962 8.739565 4.355875 2.148790 27 H 4.555697 1.094052 7.269531 3.571886 2.145868 28 H 4.130339 8.547406 1.095849 5.669318 7.833927 29 H 4.126030 8.039289 1.095852 5.637835 7.525305 30 H 4.555284 7.893461 1.094435 4.949099 7.073399 31 H 4.364650 4.373372 4.766520 1.095290 3.066705 32 H 6.089396 2.148541 7.689886 2.949063 1.098842 33 H 4.606349 2.596606 7.406213 2.992434 2.181188 34 H 5.360325 4.354392 6.654686 2.159619 2.917227 35 H 4.071839 4.424923 6.073381 2.208349 3.329770 36 H 3.746420 5.766723 2.760439 2.577149 4.756879 16 17 18 19 20 16 C 0.000000 17 C 1.530960 0.000000 18 C 3.609754 3.089373 0.000000 19 C 6.042154 5.237651 2.510111 0.000000 20 C 5.900019 4.884704 2.866969 1.459770 0.000000 21 C 4.770629 3.698296 2.414760 2.412751 1.352579 22 H 6.285847 7.000539 6.757159 8.032675 7.824151 23 H 6.264664 7.254879 6.275199 7.692589 8.087736 24 H 1.955417 3.230489 5.441649 7.923494 7.847675 25 H 5.406503 5.020180 2.029052 2.063462 3.316086 26 H 2.738311 4.148227 4.964767 7.299364 7.367854 27 H 2.853308 3.822173 3.520572 5.681473 5.887380 28 H 7.873649 6.689883 4.867089 2.828904 2.150131 29 H 7.893235 6.923927 4.856406 2.827964 2.149710 30 H 7.353528 6.175627 4.882036 3.466100 2.155226 31 H 3.268282 2.177957 3.326974 4.672915 3.785013 32 H 2.163417 2.928672 4.770230 6.928132 6.500204 33 H 1.092600 2.162046 3.320902 5.827967 5.953640 34 H 2.136145 1.096049 4.098187 6.060327 5.514599 35 H 2.204142 1.091459 2.902115 4.947424 4.766241 36 H 5.014474 3.846796 3.354063 3.414487 2.123032 21 22 23 24 25 21 C 0.000000 22 H 7.127676 0.000000 23 H 7.647534 3.332079 0.000000 24 H 6.717863 7.052719 6.857120 0.000000 25 H 3.677946 7.836092 6.708255 7.058022 0.000000 26 H 6.398486 4.569422 4.089418 2.811960 6.344618 27 H 5.103439 4.275760 3.472999 3.886401 4.728724 28 H 3.238013 9.743970 10.100121 9.798640 4.831700 29 H 3.235506 8.575318 9.090626 9.847924 4.823337 30 H 2.652675 8.723233 9.628241 9.278891 5.451326 31 H 2.432894 6.485802 7.507987 5.025873 5.265825 32 H 5.264784 4.801252 5.795161 2.907902 6.652212 33 H 4.996302 6.515120 5.919768 2.217053 4.843053 34 H 4.256235 7.487236 8.070192 3.366288 6.038020 35 H 3.760339 7.861628 7.784561 3.706246 4.606459 36 H 1.083473 7.214110 8.171538 6.905618 4.758358 26 27 28 29 30 26 H 0.000000 27 H 1.793158 0.000000 28 H 9.505303 8.034002 0.000000 29 H 9.074798 7.514253 1.757044 0.000000 30 H 8.906218 7.566905 1.777740 1.777644 0.000000 31 H 5.187683 4.523969 5.475895 5.485624 4.500838 32 H 2.533225 3.051104 8.499842 8.174136 7.565660 33 H 2.664137 2.540580 7.948151 7.979744 7.644308 34 H 4.724894 4.686443 7.158915 7.475762 6.498904 35 H 4.816481 4.345356 6.433159 6.891460 6.198101 36 H 6.723139 5.613039 3.527666 3.523391 2.440416 31 32 33 34 35 31 H 0.000000 32 H 3.342033 0.000000 33 H 3.978023 3.020108 0.000000 34 H 2.294012 3.051351 2.991974 0.000000 35 H 2.841694 3.966115 2.385953 1.770452 0.000000 36 H 2.065227 5.201573 5.451013 4.143120 4.080132 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.908570 -1.283630 0.047920 2 8 0 -2.793942 -0.279267 0.617034 3 8 0 -4.324062 -2.070172 1.389426 4 8 0 -2.981359 -2.313270 -0.807403 5 8 0 -1.252142 3.865629 -0.292363 6 8 0 -0.116186 0.751824 1.029774 7 8 0 -5.056601 -0.729259 -0.690522 8 8 0 1.130887 0.584363 -1.760536 9 8 0 4.751252 -2.133489 -1.202809 10 7 0 2.127789 0.551399 0.322811 11 7 0 2.951683 -0.746526 -1.425731 12 6 0 -2.110427 0.598979 -0.304861 13 6 0 5.099862 -1.469033 1.598508 14 6 0 1.114503 1.441187 0.923954 15 6 0 -1.195716 1.517672 0.476265 16 6 0 -0.567049 2.625237 -0.401409 17 6 0 0.841293 2.762625 0.183002 18 6 0 1.995195 0.155880 -1.007637 19 6 0 3.988853 -1.333740 -0.680505 20 6 0 4.034347 -0.896007 0.711346 21 6 0 3.110589 -0.000337 1.128377 22 1 0 -3.552829 -2.422113 1.861609 23 1 0 -3.523996 -2.797376 -1.449146 24 1 0 -1.986136 3.864480 -0.924978 25 1 0 2.878873 -1.033448 -2.393877 26 1 0 -2.857554 1.192105 -0.846459 27 1 0 -1.522219 0.006854 -1.012215 28 1 0 6.097691 -1.247877 1.203143 29 1 0 5.018758 -2.560664 1.650017 30 1 0 5.031624 -1.067318 2.614263 31 1 0 1.502463 1.640539 1.928646 32 1 0 -1.758893 1.994619 1.290395 33 1 0 -0.506946 2.295855 -1.441443 34 1 0 0.820303 3.580641 0.912202 35 1 0 1.599254 2.996831 -0.566615 36 1 0 3.100378 0.351560 2.153062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155081 0.1462425 0.1241173 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1964.4940284817 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84031654 A.U. after 12 cycles Convg = 0.7408D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001855550 RMS 0.000451668 Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.10D-01 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00155 0.00255 0.00417 0.01274 0.01315 Eigenvalues --- 0.01395 0.02027 0.02087 0.02409 0.02458 Eigenvalues --- 0.02532 0.02592 0.02662 0.02810 0.02851 Eigenvalues --- 0.02895 0.03267 0.03829 0.04066 0.04405 Eigenvalues --- 0.04743 0.05179 0.05307 0.05400 0.05452 Eigenvalues --- 0.05514 0.05749 0.05816 0.05965 0.06296 Eigenvalues --- 0.07131 0.07465 0.07621 0.07687 0.08572 Eigenvalues --- 0.09045 0.11604 0.12210 0.13893 0.14170 Eigenvalues --- 0.14385 0.14801 0.15959 0.15994 0.15999 Eigenvalues --- 0.16000 0.16002 0.16012 0.16046 0.16220 Eigenvalues --- 0.17039 0.19214 0.19906 0.21077 0.21402 Eigenvalues --- 0.22000 0.22084 0.22998 0.23847 0.24476 Eigenvalues --- 0.24943 0.24962 0.25013 0.25588 0.25724 Eigenvalues --- 0.27356 0.27848 0.28110 0.33544 0.33896 Eigenvalues --- 0.34057 0.34243 0.34268 0.34402 0.34492 Eigenvalues --- 0.34580 0.34667 0.34951 0.36921 0.37031 Eigenvalues --- 0.38383 0.39426 0.41462 0.43993 0.46210 Eigenvalues --- 0.48665 0.49479 0.51235 0.51589 0.54276 Eigenvalues --- 0.56888 0.60696 0.61469 0.63796 0.68192 Eigenvalues --- 0.77134 0.79918 0.93812 0.93958 0.96712 Eigenvalues --- 0.99697 1.025601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.298 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53487 -0.53487 Cosine: 0.876 > 0.500 Length: 1.141 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.08991156 RMS(Int)= 0.00199927 Iteration 2 RMS(Cart)= 0.00480234 RMS(Int)= 0.00030051 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00030050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03242 -0.00001 0.00209 -0.00236 -0.00027 3.03216 R2 3.04177 -0.00073 0.00199 -0.00243 -0.00043 3.04133 R3 3.07710 -0.00106 0.00239 -0.00198 0.00041 3.07751 R4 2.78412 0.00091 0.00038 0.00057 0.00095 2.78508 R5 2.73090 0.00013 0.00221 0.00042 0.00263 2.73353 R6 1.83373 0.00148 0.00163 0.00039 0.00202 1.83575 R7 1.83279 0.00186 0.00196 0.00091 0.00288 1.83567 R8 2.68568 0.00045 0.00059 0.00285 0.00344 2.68912 R9 1.83113 -0.00014 -0.00025 -0.00060 -0.00085 1.83028 R10 2.67316 -0.00066 -0.00084 -0.00648 -0.00747 2.66568 R11 2.71113 -0.00017 0.00062 0.00331 0.00364 2.71478 R12 2.31249 -0.00014 -0.00002 0.00106 0.00104 2.31353 R13 2.30953 -0.00051 -0.00058 -0.00058 -0.00116 2.30837 R14 2.79005 -0.00023 0.00214 0.00668 0.00882 2.79887 R15 2.63487 0.00085 0.00164 -0.00215 -0.00050 2.63437 R16 2.61797 0.00122 0.00120 0.00095 0.00215 2.62012 R17 2.60756 0.00176 0.00168 0.00032 0.00201 2.60956 R18 2.65633 0.00113 0.00190 0.00065 0.00254 2.65887 R19 1.91314 0.00149 0.00181 0.00110 0.00291 1.91605 R20 2.86021 0.00009 0.00045 0.00141 0.00185 2.86206 R21 2.07296 -0.00000 0.00014 -0.00039 -0.00025 2.07271 R22 2.06746 0.00003 -0.00027 -0.00026 -0.00053 2.06693 R23 2.83505 0.00062 0.00129 0.00078 0.00207 2.83713 R24 2.07085 0.00005 0.00010 0.00010 0.00020 2.07106 R25 2.07086 0.00003 0.00010 -0.00006 0.00004 2.07090 R26 2.06818 -0.00003 -0.00004 -0.00012 -0.00016 2.06802 R27 2.90911 0.00024 -0.00043 -0.00227 -0.00252 2.90659 R28 2.06980 0.00002 -0.00002 -0.00076 -0.00077 2.06902 R29 2.92281 0.00068 0.00130 0.00387 0.00511 2.92792 R30 2.07651 -0.00010 -0.00043 -0.00171 -0.00214 2.07437 R31 2.89309 -0.00009 0.00055 0.00094 0.00177 2.89487 R32 2.06471 0.00069 0.00105 -0.00049 0.00056 2.06528 R33 2.07123 -0.00032 -0.00030 -0.00094 -0.00125 2.06998 R34 2.06256 -0.00053 -0.00100 0.00018 -0.00081 2.06174 R35 2.75857 0.00165 0.00227 0.00095 0.00321 2.76177 R36 2.55600 -0.00032 -0.00026 -0.00038 -0.00065 2.55535 R37 2.04747 0.00127 0.00203 0.00100 0.00303 2.05050 A1 1.76151 -0.00053 -0.00243 -0.00183 -0.00426 1.75725 A2 1.75843 -0.00022 -0.00125 0.00309 0.00183 1.76026 A3 2.07545 0.00037 0.00239 0.00150 0.00389 2.07934 A4 1.85019 0.00003 -0.00101 0.00039 -0.00062 1.84957 A5 1.98281 0.00015 0.00092 0.00063 0.00155 1.98436 A6 2.00244 0.00008 0.00064 -0.00347 -0.00282 1.99962 A7 2.07448 0.00057 -0.00117 0.00132 0.00016 2.07464 A8 1.95801 -0.00009 -0.00302 -0.00020 -0.00322 1.95480 A9 1.92261 -0.00031 -0.00337 -0.00335 -0.00672 1.91589 A10 1.89022 0.00013 0.00145 -0.00105 0.00041 1.89062 A11 1.94512 -0.00039 0.00180 0.00663 0.00559 1.95071 A12 2.08771 -0.00132 -0.00300 -0.00004 -0.00305 2.08466 A13 2.08304 0.00069 0.00165 0.00038 0.00202 2.08506 A14 2.10521 0.00062 0.00105 0.00023 0.00130 2.10652 A15 2.24468 0.00037 0.00162 0.00032 0.00195 2.24663 A16 2.01003 -0.00030 -0.00104 -0.00045 -0.00150 2.00854 A17 2.02824 -0.00007 -0.00059 0.00022 -0.00037 2.02787 A18 1.90233 -0.00047 -0.00097 -0.00257 -0.00354 1.89879 A19 1.89803 0.00006 0.00062 -0.00158 -0.00097 1.89706 A20 1.91541 0.00018 0.00001 0.00270 0.00271 1.91811 A21 1.91583 0.00012 0.00195 -0.00147 0.00048 1.91630 A22 1.91480 0.00026 -0.00127 0.00286 0.00159 1.91639 A23 1.91729 -0.00016 -0.00033 0.00002 -0.00031 1.91698 A24 1.93507 -0.00007 -0.00033 -0.00091 -0.00124 1.93383 A25 1.93447 0.00003 0.00031 -0.00023 0.00007 1.93455 A26 1.94373 -0.00012 -0.00053 0.00023 -0.00030 1.94343 A27 1.86020 -0.00007 -0.00069 -0.00040 -0.00109 1.85911 A28 1.89394 0.00014 0.00062 0.00070 0.00132 1.89526 A29 1.89378 0.00010 0.00064 0.00064 0.00128 1.89506 A30 1.91119 -0.00015 -0.00061 0.01048 0.01030 1.92149 A31 1.87541 0.00077 0.00030 0.00247 0.00170 1.87710 A32 1.90524 -0.00021 0.00098 -0.00546 -0.00417 1.90107 A33 2.02991 -0.00082 -0.00279 -0.00361 -0.00592 2.02399 A34 1.81324 0.00042 0.00292 -0.00633 -0.00363 1.80961 A35 1.92637 -0.00004 -0.00057 0.00200 0.00153 1.92790 A36 1.90693 0.00001 0.00120 0.00366 0.00531 1.91224 A37 1.87061 0.00009 -0.00023 0.00905 0.00761 1.87822 A38 1.90869 -0.00006 -0.00044 -0.01095 -0.01108 1.89761 A39 1.96865 -0.00021 -0.00018 -0.00394 -0.00357 1.96507 A40 1.91355 0.00018 0.00054 0.00239 0.00266 1.91621 A41 1.89434 0.00000 -0.00094 -0.00054 -0.00132 1.89302 A42 1.96656 0.00012 -0.00119 -0.00430 -0.00501 1.96155 A43 1.91328 -0.00025 -0.00015 -0.00277 -0.00264 1.91065 A44 1.94192 -0.00009 -0.00046 -0.00411 -0.00476 1.93716 A45 1.79421 0.00001 0.00014 0.00506 0.00417 1.79837 A46 1.92478 -0.00003 0.00021 0.00259 0.00286 1.92764 A47 1.91752 0.00025 0.00159 0.00442 0.00631 1.92382 A48 1.84415 -0.00056 -0.00250 0.00373 0.00034 1.84448 A49 1.90057 0.00023 0.00285 -0.00116 0.00177 1.90233 A50 1.97307 0.00017 -0.00193 -0.00101 -0.00254 1.97054 A51 1.87897 0.00034 0.00228 -0.00089 0.00159 1.88056 A52 1.97786 -0.00021 -0.00201 -0.00195 -0.00366 1.97420 A53 1.88607 0.00006 0.00167 0.00124 0.00278 1.88885 A54 2.15906 -0.00020 0.00041 -0.00062 -0.00032 2.15874 A55 2.13195 0.00099 0.00133 0.00061 0.00184 2.13378 A56 1.99184 -0.00076 -0.00177 0.00065 -0.00118 1.99066 A57 2.10259 0.00039 0.00077 0.00038 0.00115 2.10374 A58 2.19477 0.00009 0.00083 0.00071 0.00154 2.19631 A59 1.98583 -0.00049 -0.00161 -0.00108 -0.00269 1.98313 A60 2.06171 -0.00050 -0.00135 -0.00088 -0.00223 2.05948 A61 2.15995 0.00008 0.00037 0.00024 0.00063 2.16058 A62 2.06152 0.00043 0.00098 0.00063 0.00159 2.06311 A63 2.17602 -0.00017 -0.00041 -0.00031 -0.00072 2.17529 A64 1.99753 -0.00034 -0.00144 -0.00097 -0.00241 1.99512 A65 2.10959 0.00051 0.00184 0.00131 0.00315 2.11274 D1 3.10123 0.00022 0.00357 0.02316 0.02674 3.12797 D2 1.20202 0.00039 0.00563 0.02241 0.02804 1.23006 D3 -1.00152 0.00022 0.00429 0.02344 0.02772 -0.97380 D4 -0.89428 0.00049 0.00625 0.02332 0.02957 -0.86472 D5 0.93233 0.00008 0.00377 0.02612 0.02989 0.96222 D6 -3.13609 0.00031 0.00446 0.02238 0.02684 -3.10925 D7 -2.80799 0.00025 0.00793 0.04650 0.05443 -2.75356 D8 1.64634 0.00089 0.01126 0.04728 0.05855 1.70489 D9 -0.55655 0.00061 0.01041 0.04855 0.05896 -0.49758 D10 3.06387 -0.00014 -0.00211 -0.01900 -0.02111 3.04277 D11 0.97571 -0.00005 -0.00427 -0.01478 -0.01905 0.95666 D12 -1.12200 -0.00000 -0.00426 -0.01545 -0.01970 -1.14171 D13 -1.50302 -0.00000 -0.00833 -0.03595 -0.04466 -1.54769 D14 2.79361 0.00008 -0.00772 -0.03798 -0.04529 2.74832 D15 0.66907 -0.00001 -0.00932 -0.03896 -0.04831 0.62076 D16 -2.26154 0.00071 0.03176 0.06658 0.09846 -2.16308 D17 -0.04203 0.00011 0.02807 0.07069 0.09908 0.05706 D18 2.04728 0.00040 0.02811 0.07146 0.09956 2.14684 D19 2.42468 -0.00019 -0.01956 -0.08624 -0.10580 2.31887 D20 0.28632 0.00001 -0.01991 -0.08916 -0.10934 0.17698 D21 -1.76398 -0.00001 -0.01843 -0.08774 -0.10608 -1.87006 D22 1.17679 -0.00017 -0.01442 -0.01889 -0.03369 1.14310 D23 -0.95263 -0.00049 -0.01228 -0.02798 -0.03991 -0.99254 D24 -3.07297 -0.00026 -0.01205 -0.02373 -0.03573 -3.10870 D25 -1.83679 -0.00015 -0.01182 -0.02399 -0.03620 -1.87299 D26 2.31698 -0.00047 -0.00969 -0.03308 -0.04242 2.27456 D27 0.19664 -0.00024 -0.00945 -0.02883 -0.03825 0.15839 D28 0.10155 -0.00067 0.00047 -0.02097 -0.02049 0.08105 D29 -3.06756 0.00018 -0.00055 0.00485 0.00429 -3.06327 D30 3.11347 -0.00069 -0.00212 -0.01579 -0.01790 3.09557 D31 -0.05564 0.00016 -0.00314 0.01003 0.00688 -0.04876 D32 3.06072 -0.00013 0.00056 0.00132 0.00187 3.06259 D33 -0.09182 -0.00006 -0.00046 0.00483 0.00437 -0.08745 D34 0.04845 0.00003 0.00347 -0.00382 -0.00035 0.04810 D35 -3.10408 0.00011 0.00245 -0.00030 0.00215 -3.10193 D36 -3.12859 0.00054 -0.00056 0.01333 0.01278 -3.11581 D37 0.04003 -0.00027 0.00045 -0.01201 -0.01156 0.02847 D38 -0.01106 0.00052 -0.00076 0.01836 0.01761 0.00655 D39 -3.12562 -0.00029 0.00025 -0.00698 -0.00674 -3.13236 D40 3.12814 0.00013 0.00083 0.00818 0.00901 3.13715 D41 -0.01119 0.00016 0.00199 0.00652 0.00852 -0.00267 D42 0.01082 0.00016 0.00104 0.00311 0.00415 0.01497 D43 -3.12850 0.00019 0.00220 0.00146 0.00365 -3.12485 D44 1.20175 0.00011 -0.01215 0.01841 0.00671 1.20846 D45 -3.00291 0.00010 -0.01174 0.02976 0.01761 -2.98530 D46 -0.88979 0.00008 -0.01267 0.02812 0.01541 -0.87438 D47 -3.00435 -0.00002 -0.01082 0.01407 0.00370 -3.00065 D48 -0.92582 -0.00004 -0.01041 0.02541 0.01459 -0.91123 D49 1.18730 -0.00005 -0.01135 0.02377 0.01239 1.19969 D50 -0.89594 0.00002 -0.01079 0.01496 0.00462 -0.89132 D51 1.18259 0.00000 -0.01038 0.02631 0.01551 1.19810 D52 -2.98747 -0.00001 -0.01132 0.02467 0.01331 -2.97416 D53 1.03165 -0.00002 0.00007 0.00301 0.00308 1.03474 D54 -2.11395 -0.00009 0.00078 0.00086 0.00163 -2.11231 D55 -1.03061 0.00009 0.00094 0.00424 0.00518 -1.02543 D56 2.10697 0.00002 0.00165 0.00208 0.00373 2.11071 D57 -3.14077 0.00003 0.00027 0.00343 0.00371 -3.13706 D58 -0.00319 -0.00004 0.00098 0.00128 0.00226 -0.00093 D59 -0.21967 -0.00021 -0.02506 -0.02378 -0.04880 -0.26848 D60 1.79442 0.00000 -0.02234 -0.02344 -0.04595 1.74847 D61 -2.39229 0.00035 -0.01950 -0.02333 -0.04285 -2.43514 D62 1.92848 -0.00036 -0.02758 -0.01055 -0.03805 1.89044 D63 -2.34061 -0.00015 -0.02486 -0.01022 -0.03519 -2.37580 D64 -0.24413 0.00020 -0.02202 -0.01011 -0.03210 -0.27623 D65 -2.29546 -0.00040 -0.02610 -0.01979 -0.04565 -2.34111 D66 -0.28136 -0.00019 -0.02338 -0.01946 -0.04280 -0.32416 D67 1.81511 0.00016 -0.02054 -0.01935 -0.03970 1.77541 D68 -2.46105 0.00001 0.00369 0.07172 0.07554 -2.38552 D69 -0.40304 -0.00023 0.00302 0.06938 0.07248 -0.33056 D70 1.64065 0.00005 0.00502 0.07832 0.08331 1.72396 D71 1.72264 0.00006 0.00246 0.06351 0.06601 1.78865 D72 -2.50254 -0.00017 0.00179 0.06117 0.06295 -2.43959 D73 -0.45884 0.00011 0.00379 0.07012 0.07378 -0.38506 D74 -0.40138 -0.00002 0.00255 0.06344 0.06590 -0.33549 D75 1.65663 -0.00026 0.00188 0.06110 0.06284 1.71946 D76 -2.58286 0.00002 0.00388 0.07004 0.07367 -2.50919 D77 2.46498 0.00012 0.01165 -0.03093 -0.01953 2.44545 D78 0.43615 -0.00002 0.00852 -0.03102 -0.02247 0.41367 D79 -1.64859 -0.00020 0.00611 -0.03078 -0.02478 -1.67337 D80 0.36975 0.00009 0.01303 -0.02739 -0.01474 0.35502 D81 -1.65908 -0.00005 0.00990 -0.02748 -0.01768 -1.67676 D82 2.53938 -0.00023 0.00749 -0.02724 -0.01999 2.51939 D83 -1.67910 0.00001 0.01201 -0.03499 -0.02309 -1.70219 D84 2.57526 -0.00013 0.00889 -0.03508 -0.02604 2.54921 D85 0.49052 -0.00031 0.00648 -0.03484 -0.02835 0.46218 D86 -0.00396 -0.00000 0.00006 -0.00269 -0.00263 -0.00658 D87 3.14141 0.00006 -0.00060 -0.00066 -0.00126 3.14016 D88 3.13523 -0.00003 -0.00117 -0.00093 -0.00210 3.13313 D89 -0.00259 0.00003 -0.00183 0.00110 -0.00073 -0.00332 D90 3.12915 -0.00004 -0.00140 0.00001 -0.00138 3.12777 D91 -0.00083 -0.00011 -0.00030 -0.00370 -0.00401 -0.00484 D92 -0.01645 -0.00011 -0.00070 -0.00214 -0.00284 -0.01929 D93 3.13675 -0.00018 0.00040 -0.00586 -0.00547 3.13129 Item Value Threshold Converged? Maximum Force 0.001856 0.002500 YES RMS Force 0.000452 0.001667 YES Maximum Displacement 0.407116 0.010000 NO RMS Displacement 0.090900 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604548 0.000000 3 O 1.609405 2.474304 0.000000 4 O 1.628548 2.492189 2.585505 0.000000 5 O 5.823753 4.528353 6.881930 6.497395 0.000000 6 O 4.430285 2.907383 5.095207 4.615356 3.550883 7 O 1.473799 2.655094 2.582388 2.611553 5.997453 8 O 5.389863 4.423458 6.598271 4.867472 4.287725 9 O 8.583608 7.832345 9.310095 7.489547 8.510475 10 N 6.223704 4.928281 7.000696 5.857389 4.758558 11 N 6.800303 5.930672 7.739883 5.906677 6.316710 12 C 2.628336 1.446520 3.857317 3.101421 3.409958 13 C 9.097578 8.026855 9.487846 8.363333 8.493312 14 C 5.763481 4.270356 6.495087 5.796653 3.592751 15 C 3.921627 2.407852 4.838883 4.439248 2.470862 16 C 5.159274 3.798164 6.265337 5.545950 1.423023 17 C 6.231766 4.756775 7.175635 6.433872 2.413512 18 C 5.965066 4.906285 6.964545 5.353963 4.957480 19 C 7.751767 6.855414 8.492437 6.817752 7.370749 20 C 7.891785 6.800611 8.454610 7.178508 7.167335 21 C 7.171382 5.909564 7.739355 6.710557 5.987600 22 H 2.169171 2.571157 0.971440 2.741118 7.005820 23 H 2.160112 3.330218 3.060717 0.971393 7.167946 24 H 5.634169 4.539350 6.803972 6.362378 0.968543 25 H 6.913209 6.231027 7.962199 5.880074 6.715091 26 H 2.826711 2.076649 4.204036 3.522124 3.216912 27 H 2.925041 2.089453 4.249055 2.785311 3.979160 28 H 9.996769 8.924397 10.473888 9.216968 9.050559 29 H 9.117124 8.189925 9.404860 8.263082 9.180708 30 H 9.316116 8.146446 9.590688 8.742193 8.492238 31 H 6.459825 4.921290 6.983616 6.572065 4.189630 32 H 4.100803 2.580753 4.780195 4.952245 2.485345 33 H 5.140313 4.002179 6.438929 5.311086 2.081742 34 H 6.854521 5.315118 7.674467 7.239851 2.408639 35 H 6.970602 5.586053 8.021360 6.999627 3.001595 36 H 7.521829 6.160578 7.933844 7.241656 6.097449 6 7 8 9 10 6 O 0.000000 7 O 5.443998 0.000000 8 O 3.025029 6.091658 0.000000 9 O 6.101221 9.659238 4.565195 0.000000 10 N 2.370450 7.251247 2.309856 4.053646 0.000000 11 N 4.206293 7.757269 2.282625 2.284361 2.328039 12 C 2.411382 3.248381 3.292144 7.269047 4.182326 13 C 5.734630 10.359054 5.593348 2.900985 3.815355 14 C 1.410618 6.708227 2.815740 5.531583 1.481099 15 C 1.436598 4.607791 3.228197 7.123179 3.435112 16 C 2.410711 5.591516 2.936176 7.145358 3.456282 17 C 2.379932 6.886006 2.965817 6.415109 2.560128 18 C 2.987010 6.873574 1.224265 3.591014 1.394049 19 C 4.930064 8.840435 3.611559 1.221538 2.834956 20 C 4.504704 9.077404 4.092373 2.391362 2.425306 21 C 3.342846 8.328258 3.552299 3.562261 1.386506 22 H 4.756660 3.412439 6.437374 8.775583 6.562775 23 H 5.530708 2.661488 5.467181 7.998433 6.667369 24 H 4.135196 5.578209 4.552207 8.979909 5.407524 25 H 4.880012 7.757673 2.466913 2.479244 3.234385 26 H 3.356587 2.907456 3.854398 8.106613 5.051429 27 H 2.595988 3.624960 2.512270 6.400566 3.769326 28 H 6.560130 11.208467 6.070623 2.896701 4.446559 29 H 6.184938 10.430000 6.053929 2.894443 4.452933 30 H 5.726789 10.608235 6.092417 3.974003 4.040077 31 H 2.047036 7.475889 3.854701 5.884535 2.039513 32 H 2.069126 4.702160 4.315922 8.083494 4.270410 33 H 2.991446 5.456984 2.361207 6.841651 3.607487 34 H 2.959135 7.474810 4.060705 7.266233 3.361796 35 H 3.252417 7.573610 2.824511 6.051420 2.650737 36 H 3.462677 8.711703 4.388042 4.495016 2.082926 11 12 13 14 15 11 N 0.000000 12 C 5.155020 0.000000 13 C 3.780251 7.669620 0.000000 14 C 3.702128 3.518759 4.988516 0.000000 15 C 5.014192 1.514538 7.064596 2.357256 0.000000 16 C 4.939895 2.548976 7.254690 2.446661 1.549389 17 C 4.407141 3.674778 6.150484 1.538101 2.412117 18 C 1.380921 3.998194 4.369682 2.483311 3.690656 19 C 1.407015 6.251973 2.539701 4.312465 5.980760 20 C 2.400773 6.307036 1.501343 3.751848 5.750801 21 C 2.666271 5.380418 2.518103 2.477160 4.613712 22 H 7.345836 3.976985 8.778490 6.130741 4.775332 23 H 6.484406 3.844620 9.102545 6.671134 5.266044 24 H 6.728047 3.392399 9.202075 4.347994 2.865036 25 H 1.013930 5.409795 4.591908 4.502405 5.498346 26 H 5.922349 1.096829 8.654345 4.325116 2.149899 27 H 4.296737 1.093770 7.127362 3.502726 2.147672 28 H 4.131227 8.452432 1.095956 5.674800 7.826146 29 H 4.124891 7.977469 1.095875 5.647398 7.536306 30 H 4.556363 7.862870 1.094349 4.957486 7.103019 31 H 4.365081 4.379730 4.768013 1.094880 3.104973 32 H 6.037699 2.150488 7.756735 2.990962 1.097707 33 H 4.570041 2.581612 7.386111 3.008381 2.185874 34 H 5.381770 4.361330 6.653057 2.159267 2.933902 35 H 4.097464 4.387053 6.025638 2.205056 3.328940 36 H 3.748439 5.750338 2.765298 2.581257 4.788798 16 17 18 19 20 16 C 0.000000 17 C 1.531897 0.000000 18 C 3.571369 3.100843 0.000000 19 C 6.010102 5.236321 2.513459 0.000000 20 C 5.877290 4.871554 2.868486 1.461467 0.000000 21 C 4.756579 3.684550 2.416416 2.415084 1.352233 22 H 6.270997 6.993455 6.635482 7.966055 7.838128 23 H 6.266137 7.227523 6.031809 7.426505 7.917309 24 H 1.956969 3.223948 5.400840 7.885361 7.822574 25 H 5.360843 5.034390 2.030280 2.065660 3.318330 26 H 2.731010 4.131268 4.756969 7.115688 7.253107 27 H 2.860930 3.783018 3.277144 5.461877 5.721653 28 H 7.840330 6.664996 4.867622 2.829020 2.150288 29 H 7.886975 6.913889 4.859452 2.825892 2.150743 30 H 7.345255 6.154184 4.884763 3.467157 2.155913 31 H 3.284251 2.177582 3.327054 4.675481 3.784876 32 H 2.163972 2.966664 4.715342 6.918401 6.537470 33 H 1.092898 2.167674 3.292470 5.796073 5.930844 34 H 2.137669 1.095389 4.118801 6.075589 5.517657 35 H 2.202096 1.091028 2.939334 4.943886 4.733362 36 H 5.010118 3.824192 3.355582 3.419245 2.125927 21 22 23 24 25 21 C 0.000000 22 H 7.160324 0.000000 23 H 7.533914 3.375857 0.000000 24 H 6.703915 7.056966 6.931888 0.000000 25 H 3.680109 7.647690 6.323122 7.001844 0.000000 26 H 6.322930 4.548681 4.067587 2.894906 6.065667 27 H 4.971954 4.287459 3.477766 3.973213 4.437844 28 H 3.237723 9.794364 9.918765 9.757444 4.835020 29 H 3.237636 8.650880 8.956363 9.843395 4.822555 30 H 2.653910 8.843769 9.545945 9.271191 5.453982 31 H 2.432967 6.525564 7.488168 5.045039 5.267217 32 H 5.320107 4.754593 5.783602 2.899626 6.569435 33 H 4.984897 6.510853 5.918718 2.202397 4.800434 34 H 4.256823 7.487581 8.063001 3.355697 6.065322 35 H 3.724129 7.847549 7.730389 3.694398 4.650659 36 H 1.085075 7.306626 8.122739 6.903324 4.761822 26 27 28 29 30 26 H 0.000000 27 H 1.792620 0.000000 28 H 9.388460 7.861773 0.000000 29 H 8.996438 7.385204 1.756435 0.000000 30 H 8.865892 7.459544 1.778601 1.778412 0.000000 31 H 5.204762 4.477801 5.481699 5.483141 4.502784 32 H 2.540839 3.052019 8.557478 8.236860 7.663844 33 H 2.608506 2.556751 7.902407 7.977770 7.632169 34 H 4.743568 4.666334 7.156631 7.476448 6.491677 35 H 4.771132 4.283905 6.374897 6.856765 6.138666 36 H 6.704103 5.528615 3.532004 3.529150 2.445329 31 32 33 34 35 31 H 0.000000 32 H 3.440982 0.000000 33 H 3.999065 3.007614 0.000000 34 H 2.301565 3.110284 2.991524 0.000000 35 H 2.825306 3.995059 2.383871 1.771351 0.000000 36 H 2.061862 5.298353 5.447948 4.131684 4.024669 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.831789 -1.299732 0.078636 2 8 0 -2.749432 -0.250192 0.627765 3 8 0 -4.319713 -1.973508 1.456366 4 8 0 -2.861649 -2.394776 -0.636818 5 8 0 -1.237601 3.892028 -0.402945 6 8 0 -0.112858 0.879293 1.102761 7 8 0 -4.936806 -0.814619 -0.767347 8 8 0 0.951953 0.439056 -1.694232 9 8 0 4.607189 -2.245843 -1.173108 10 7 0 2.098796 0.573993 0.306263 11 7 0 2.795889 -0.869644 -1.381854 12 6 0 -2.036387 0.577988 -0.319919 13 6 0 5.148034 -1.361467 1.536335 14 6 0 1.126753 1.521059 0.899435 15 6 0 -1.185477 1.571320 0.443670 16 6 0 -0.554414 2.645926 -0.476974 17 6 0 0.858447 2.803482 0.093733 18 6 0 1.875498 0.076812 -0.976828 19 6 0 3.883466 -1.402642 -0.665768 20 6 0 4.024261 -0.852337 0.680793 21 6 0 3.133025 0.080167 1.086587 22 1 0 -3.571842 -2.258109 2.007171 23 1 0 -3.363900 -2.894024 -1.301724 24 1 0 -1.950486 3.887879 -1.058576 25 1 0 2.652939 -1.235784 -2.316498 26 1 0 -2.767061 1.113119 -0.938614 27 1 0 -1.399280 -0.045516 -0.953694 28 1 0 6.116256 -1.177726 1.056851 29 1 0 5.070704 -2.445522 1.676994 30 1 0 5.149070 -0.881457 2.519792 31 1 0 1.564107 1.765201 1.873025 32 1 0 -1.796227 2.078346 1.201872 33 1 0 -0.507572 2.285760 -1.507757 34 1 0 0.848754 3.658902 0.777867 35 1 0 1.611994 2.988528 -0.673253 36 1 0 3.188689 0.512572 2.080224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4098691 0.1513478 0.1267163 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1972.3536078028 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84049439 A.U. after 13 cycles Convg = 0.7371D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001508551 RMS 0.000313371 Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.99D-01 RLast= 4.05D-01 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00218 0.00284 0.00423 0.01270 0.01314 Eigenvalues --- 0.01375 0.02033 0.02094 0.02336 0.02446 Eigenvalues --- 0.02531 0.02594 0.02666 0.02717 0.02813 Eigenvalues --- 0.02867 0.03253 0.03836 0.04180 0.04385 Eigenvalues --- 0.04751 0.05203 0.05309 0.05464 0.05490 Eigenvalues --- 0.05518 0.05751 0.05817 0.05992 0.06556 Eigenvalues --- 0.07125 0.07466 0.07630 0.07646 0.08570 Eigenvalues --- 0.09204 0.11576 0.12260 0.13902 0.14148 Eigenvalues --- 0.14404 0.14614 0.15931 0.15990 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16042 0.16297 Eigenvalues --- 0.16988 0.19452 0.19984 0.21237 0.21465 Eigenvalues --- 0.21961 0.22078 0.23042 0.23912 0.24451 Eigenvalues --- 0.24929 0.24970 0.25024 0.25642 0.25711 Eigenvalues --- 0.27281 0.27853 0.28099 0.33544 0.33895 Eigenvalues --- 0.34066 0.34165 0.34247 0.34404 0.34492 Eigenvalues --- 0.34580 0.34667 0.35040 0.36883 0.37172 Eigenvalues --- 0.38328 0.39651 0.41459 0.43671 0.46426 Eigenvalues --- 0.48837 0.49529 0.51240 0.51598 0.54282 Eigenvalues --- 0.56938 0.60536 0.61369 0.63689 0.68158 Eigenvalues --- 0.77120 0.79068 0.93751 0.94000 0.96832 Eigenvalues --- 0.99706 1.023451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.390 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04705473 RMS(Int)= 0.00048014 Iteration 2 RMS(Cart)= 0.00101914 RMS(Int)= 0.00003899 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003899 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03216 -0.00013 0.00000 0.00048 0.00048 3.03264 R2 3.04133 -0.00033 0.00000 -0.00017 -0.00017 3.04116 R3 3.07751 -0.00091 0.00000 -0.00093 -0.00093 3.07658 R4 2.78508 0.00053 0.00000 0.00048 0.00048 2.78556 R5 2.73353 0.00015 0.00000 -0.00010 -0.00010 2.73343 R6 1.83575 0.00049 0.00000 0.00106 0.00106 1.83682 R7 1.83567 0.00044 0.00000 0.00118 0.00118 1.83684 R8 2.68912 0.00017 0.00000 -0.00020 -0.00020 2.68892 R9 1.83028 0.00011 0.00000 0.00026 0.00026 1.83054 R10 2.66568 -0.00016 0.00000 0.00107 0.00105 2.66673 R11 2.71478 0.00060 0.00000 -0.00075 -0.00080 2.71398 R12 2.31353 -0.00057 0.00000 -0.00104 -0.00104 2.31249 R13 2.30837 -0.00026 0.00000 -0.00048 -0.00048 2.30789 R14 2.79887 0.00048 0.00000 -0.00234 -0.00234 2.79653 R15 2.63437 0.00017 0.00000 0.00166 0.00166 2.63603 R16 2.62012 0.00031 0.00000 0.00109 0.00109 2.62121 R17 2.60956 0.00054 0.00000 0.00188 0.00188 2.61144 R18 2.65887 0.00020 0.00000 0.00074 0.00074 2.65961 R19 1.91605 0.00021 0.00000 0.00097 0.00097 1.91702 R20 2.86206 0.00026 0.00000 0.00041 0.00041 2.86247 R21 2.07271 0.00006 0.00000 0.00024 0.00024 2.07295 R22 2.06693 -0.00055 0.00000 -0.00094 -0.00094 2.06598 R23 2.83713 0.00008 0.00000 0.00071 0.00071 2.83784 R24 2.07106 0.00000 0.00000 0.00003 0.00003 2.07109 R25 2.07090 -0.00002 0.00000 0.00001 0.00001 2.07091 R26 2.06802 -0.00002 0.00000 -0.00007 -0.00007 2.06795 R27 2.90659 0.00028 0.00000 0.00216 0.00219 2.90878 R28 2.06902 0.00007 0.00000 0.00048 0.00048 2.06951 R29 2.92792 0.00048 0.00000 0.00103 0.00101 2.92893 R30 2.07437 -0.00004 0.00000 0.00037 0.00037 2.07474 R31 2.89487 0.00018 0.00000 0.00031 0.00035 2.89522 R32 2.06528 -0.00008 0.00000 0.00132 0.00132 2.06660 R33 2.06998 -0.00016 0.00000 -0.00059 -0.00059 2.06940 R34 2.06174 0.00009 0.00000 -0.00075 -0.00075 2.06099 R35 2.76177 0.00040 0.00000 0.00195 0.00195 2.76372 R36 2.55535 -0.00023 0.00000 -0.00072 -0.00072 2.55463 R37 2.05050 0.00017 0.00000 0.00102 0.00102 2.05151 A1 1.75725 -0.00012 0.00000 -0.00094 -0.00094 1.75631 A2 1.76026 0.00016 0.00000 -0.00097 -0.00097 1.75929 A3 2.07934 -0.00011 0.00000 -0.00002 -0.00002 2.07933 A4 1.84957 0.00011 0.00000 0.00027 0.00027 1.84984 A5 1.98436 0.00008 0.00000 0.00024 0.00024 1.98460 A6 1.99962 -0.00010 0.00000 0.00114 0.00114 2.00076 A7 2.07464 0.00039 0.00000 0.00183 0.00183 2.07648 A8 1.95480 0.00018 0.00000 -0.00004 -0.00004 1.95475 A9 1.91589 0.00014 0.00000 0.00057 0.00057 1.91646 A10 1.89062 -0.00004 0.00000 0.00060 0.00060 1.89122 A11 1.95071 0.00055 0.00000 -0.00200 -0.00236 1.94835 A12 2.08466 0.00151 0.00000 0.00022 0.00021 2.08487 A13 2.08506 -0.00118 0.00000 -0.00051 -0.00052 2.08455 A14 2.10652 -0.00030 0.00000 0.00060 0.00060 2.10712 A15 2.24663 0.00000 0.00000 0.00085 0.00085 2.24748 A16 2.00854 -0.00001 0.00000 -0.00078 -0.00079 2.00775 A17 2.02787 0.00000 0.00000 -0.00012 -0.00012 2.02775 A18 1.89879 -0.00024 0.00000 -0.00107 -0.00107 1.89771 A19 1.89706 0.00008 0.00000 -0.00020 -0.00020 1.89686 A20 1.91811 -0.00010 0.00000 -0.00066 -0.00066 1.91746 A21 1.91630 -0.00007 0.00000 0.00016 0.00015 1.91646 A22 1.91639 0.00041 0.00000 0.00238 0.00238 1.91877 A23 1.91698 -0.00009 0.00000 -0.00064 -0.00064 1.91634 A24 1.93383 0.00005 0.00000 0.00008 0.00008 1.93391 A25 1.93455 -0.00006 0.00000 -0.00022 -0.00022 1.93432 A26 1.94343 -0.00002 0.00000 -0.00038 -0.00038 1.94305 A27 1.85911 0.00002 0.00000 -0.00011 -0.00011 1.85900 A28 1.89526 -0.00001 0.00000 0.00032 0.00032 1.89557 A29 1.89506 0.00003 0.00000 0.00034 0.00034 1.89540 A30 1.92149 0.00099 0.00000 0.00188 0.00193 1.92342 A31 1.87710 -0.00029 0.00000 0.00269 0.00257 1.87967 A32 1.90107 -0.00040 0.00000 -0.00302 -0.00298 1.89809 A33 2.02399 -0.00014 0.00000 -0.00218 -0.00214 2.02185 A34 1.80961 -0.00060 0.00000 -0.00043 -0.00046 1.80915 A35 1.92790 0.00043 0.00000 0.00075 0.00078 1.92868 A36 1.91224 0.00044 0.00000 0.00308 0.00314 1.91539 A37 1.87822 -0.00054 0.00000 -0.00344 -0.00362 1.87460 A38 1.89761 -0.00003 0.00000 0.00022 0.00026 1.89788 A39 1.96507 0.00070 0.00000 0.00505 0.00515 1.97022 A40 1.91621 -0.00066 0.00000 -0.00416 -0.00419 1.91202 A41 1.89302 0.00008 0.00000 -0.00087 -0.00087 1.89216 A42 1.96155 0.00003 0.00000 0.00107 0.00112 1.96267 A43 1.91065 -0.00032 0.00000 -0.00158 -0.00154 1.90910 A44 1.93716 0.00001 0.00000 -0.00029 -0.00032 1.93684 A45 1.79837 0.00013 0.00000 -0.00028 -0.00042 1.79795 A46 1.92764 0.00002 0.00000 0.00062 0.00064 1.92828 A47 1.92382 0.00013 0.00000 0.00044 0.00049 1.92431 A48 1.84448 0.00015 0.00000 -0.00298 -0.00309 1.84140 A49 1.90233 0.00009 0.00000 0.00411 0.00412 1.90646 A50 1.97054 -0.00020 0.00000 -0.00239 -0.00236 1.96818 A51 1.88056 -0.00045 0.00000 0.00164 0.00166 1.88223 A52 1.97420 0.00031 0.00000 -0.00244 -0.00241 1.97179 A53 1.88885 0.00007 0.00000 0.00240 0.00239 1.89124 A54 2.15874 0.00018 0.00000 0.00008 0.00008 2.15882 A55 2.13378 -0.00028 0.00000 0.00119 0.00118 2.13496 A56 1.99066 0.00010 0.00000 -0.00129 -0.00129 1.98937 A57 2.10374 0.00019 0.00000 0.00089 0.00089 2.10463 A58 2.19631 -0.00002 0.00000 -0.00015 -0.00015 2.19616 A59 1.98313 -0.00017 0.00000 -0.00074 -0.00074 1.98239 A60 2.05948 -0.00011 0.00000 -0.00095 -0.00095 2.05853 A61 2.16058 0.00006 0.00000 0.00038 0.00038 2.16096 A62 2.06311 0.00005 0.00000 0.00057 0.00057 2.06368 A63 2.17529 0.00032 0.00000 -0.00008 -0.00008 2.17522 A64 1.99512 -0.00027 0.00000 -0.00142 -0.00142 1.99371 A65 2.11274 -0.00005 0.00000 0.00150 0.00150 2.11424 D1 3.12797 0.00012 0.00000 -0.00472 -0.00472 3.12325 D2 1.23006 -0.00001 0.00000 -0.00450 -0.00450 1.22556 D3 -0.97380 0.00006 0.00000 -0.00518 -0.00518 -0.97898 D4 -0.86472 0.00012 0.00000 -0.00282 -0.00282 -0.86754 D5 0.96222 0.00028 0.00000 -0.00411 -0.00411 0.95810 D6 -3.10925 0.00029 0.00000 -0.00227 -0.00227 -3.11152 D7 -2.75356 0.00039 0.00000 -0.00740 -0.00740 -2.76096 D8 1.70489 0.00043 0.00000 -0.00613 -0.00613 1.69876 D9 -0.49758 0.00031 0.00000 -0.00743 -0.00743 -0.50502 D10 3.04277 -0.00018 0.00000 0.00314 0.00314 3.04591 D11 0.95666 -0.00001 0.00000 0.00370 0.00370 0.96036 D12 -1.14171 0.00011 0.00000 0.00500 0.00500 -1.13671 D13 -1.54769 0.00015 0.00000 0.02319 0.02313 -1.52456 D14 2.74832 0.00016 0.00000 0.02388 0.02394 2.77226 D15 0.62076 0.00021 0.00000 0.02457 0.02457 0.64533 D16 -2.16308 -0.00037 0.00000 -0.03710 -0.03711 -2.20019 D17 0.05706 -0.00008 0.00000 -0.03670 -0.03669 0.02036 D18 2.14684 0.00004 0.00000 -0.03594 -0.03596 2.11088 D19 2.31887 0.00080 0.00000 0.04806 0.04803 2.36690 D20 0.17698 0.00002 0.00000 0.04218 0.04210 0.21909 D21 -1.87006 0.00024 0.00000 0.04497 0.04495 -1.82511 D22 1.14310 0.00049 0.00000 0.01109 0.01104 1.15414 D23 -0.99254 0.00018 0.00000 0.00759 0.00763 -0.98490 D24 -3.10870 0.00015 0.00000 0.00822 0.00822 -3.10048 D25 -1.87299 0.00033 0.00000 0.00832 0.00827 -1.86471 D26 2.27456 0.00002 0.00000 0.00482 0.00486 2.27942 D27 0.15839 -0.00001 0.00000 0.00545 0.00546 0.16385 D28 0.08105 0.00035 0.00000 0.00117 0.00117 0.08222 D29 -3.06327 -0.00020 0.00000 -0.00537 -0.00537 -3.06864 D30 3.09557 0.00045 0.00000 0.00389 0.00389 3.09946 D31 -0.04876 -0.00010 0.00000 -0.00265 -0.00265 -0.05140 D32 3.06259 0.00026 0.00000 0.00325 0.00325 3.06584 D33 -0.08745 0.00027 0.00000 0.00433 0.00432 -0.08312 D34 0.04810 -0.00004 0.00000 0.00047 0.00047 0.04858 D35 -3.10193 -0.00002 0.00000 0.00155 0.00155 -3.10038 D36 -3.11581 -0.00037 0.00000 -0.00323 -0.00323 -3.11904 D37 0.02847 0.00017 0.00000 0.00321 0.00321 0.03168 D38 0.00655 -0.00040 0.00000 -0.00620 -0.00620 0.00035 D39 -3.13236 0.00014 0.00000 0.00024 0.00024 -3.13212 D40 3.13715 -0.00013 0.00000 -0.00335 -0.00335 3.13380 D41 -0.00267 -0.00008 0.00000 -0.00134 -0.00134 -0.00401 D42 0.01497 -0.00010 0.00000 -0.00035 -0.00035 0.01462 D43 -3.12485 -0.00005 0.00000 0.00167 0.00167 -3.12318 D44 1.20846 -0.00011 0.00000 -0.01613 -0.01607 1.19239 D45 -2.98530 -0.00005 0.00000 -0.01510 -0.01514 -3.00045 D46 -0.87438 0.00005 0.00000 -0.01575 -0.01576 -0.89014 D47 -3.00065 -0.00020 0.00000 -0.01692 -0.01687 -3.01752 D48 -0.91123 -0.00013 0.00000 -0.01590 -0.01594 -0.92717 D49 1.19969 -0.00003 0.00000 -0.01655 -0.01655 1.18314 D50 -0.89132 -0.00009 0.00000 -0.01610 -0.01605 -0.90737 D51 1.19810 -0.00002 0.00000 -0.01508 -0.01512 1.18298 D52 -2.97416 0.00008 0.00000 -0.01573 -0.01573 -2.98989 D53 1.03474 -0.00001 0.00000 -0.00097 -0.00097 1.03376 D54 -2.11231 0.00003 0.00000 -0.00089 -0.00089 -2.11320 D55 -1.02543 -0.00003 0.00000 -0.00075 -0.00075 -1.02618 D56 2.11071 0.00001 0.00000 -0.00067 -0.00067 2.11004 D57 -3.13706 -0.00001 0.00000 -0.00077 -0.00077 -3.13784 D58 -0.00093 0.00003 0.00000 -0.00069 -0.00069 -0.00162 D59 -0.26848 0.00004 0.00000 0.01643 0.01644 -0.25203 D60 1.74847 -0.00036 0.00000 0.01874 0.01873 1.76720 D61 -2.43514 -0.00033 0.00000 0.02306 0.02307 -2.41208 D62 1.89044 0.00102 0.00000 0.01951 0.01952 1.90996 D63 -2.37580 0.00062 0.00000 0.02183 0.02181 -2.35399 D64 -0.27623 0.00065 0.00000 0.02615 0.02615 -0.25008 D65 -2.34111 0.00046 0.00000 0.01804 0.01806 -2.32305 D66 -0.32416 0.00006 0.00000 0.02035 0.02035 -0.30381 D67 1.77541 0.00009 0.00000 0.02467 0.02469 1.80010 D68 -2.38552 0.00032 0.00000 -0.02821 -0.02819 -2.41370 D69 -0.33056 0.00004 0.00000 -0.02973 -0.02972 -0.36028 D70 1.72396 0.00028 0.00000 -0.02908 -0.02909 1.69488 D71 1.78865 -0.00029 0.00000 -0.03285 -0.03284 1.75580 D72 -2.43959 -0.00057 0.00000 -0.03438 -0.03438 -2.47397 D73 -0.38506 -0.00034 0.00000 -0.03373 -0.03374 -0.41880 D74 -0.33549 0.00004 0.00000 -0.03027 -0.03028 -0.36577 D75 1.71946 -0.00024 0.00000 -0.03179 -0.03182 1.68765 D76 -2.50919 -0.00001 0.00000 -0.03115 -0.03118 -2.54038 D77 2.44545 0.00001 0.00000 0.00814 0.00811 2.45356 D78 0.41367 0.00004 0.00000 0.00412 0.00412 0.41779 D79 -1.67337 0.00006 0.00000 0.00151 0.00150 -1.67187 D80 0.35502 0.00006 0.00000 0.00779 0.00776 0.36278 D81 -1.67676 0.00009 0.00000 0.00377 0.00377 -1.67299 D82 2.51939 0.00011 0.00000 0.00117 0.00115 2.52053 D83 -1.70219 -0.00010 0.00000 0.00703 0.00702 -1.69517 D84 2.54921 -0.00007 0.00000 0.00300 0.00302 2.55224 D85 0.46218 -0.00005 0.00000 0.00040 0.00041 0.46258 D86 -0.00658 0.00002 0.00000 0.00105 0.00105 -0.00554 D87 3.14016 -0.00002 0.00000 0.00097 0.00097 3.14113 D88 3.13313 -0.00003 0.00000 -0.00109 -0.00109 3.13204 D89 -0.00332 -0.00007 0.00000 -0.00117 -0.00117 -0.00449 D90 3.12777 0.00008 0.00000 0.00151 0.00151 3.12929 D91 -0.00484 0.00007 0.00000 0.00038 0.00038 -0.00446 D92 -0.01929 0.00012 0.00000 0.00159 0.00159 -0.01770 D93 3.13129 0.00011 0.00000 0.00046 0.00046 3.13175 Item Value Threshold Converged? Maximum Force 0.001509 0.002500 YES RMS Force 0.000313 0.001667 YES Maximum Displacement 0.224628 0.010000 NO RMS Displacement 0.046793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604803 0.000000 3 O 1.609314 2.473466 0.000000 4 O 1.628055 2.491006 2.585301 0.000000 5 O 5.819603 4.526379 6.884839 6.480851 0.000000 6 O 4.424402 2.899801 5.079347 4.612026 3.558623 7 O 1.474053 2.655519 2.582718 2.612295 5.994459 8 O 5.515206 4.522998 6.696775 4.987500 4.298741 9 O 8.713788 7.917939 9.400445 7.655131 8.518485 10 N 6.275895 4.962623 7.022463 5.929087 4.762044 11 N 6.930066 6.022659 7.834092 6.059207 6.325710 12 C 2.629932 1.446467 3.857145 3.099040 3.398154 13 C 9.151687 8.054251 9.496739 8.461284 8.495206 14 C 5.772947 4.271292 6.484069 5.819944 3.593564 15 C 3.922256 2.407062 4.836608 4.436007 2.472152 16 C 5.167269 3.802020 6.269301 5.543889 1.422915 17 C 6.242792 4.760278 7.172762 6.449509 2.412265 18 C 6.068278 4.983255 7.036748 5.469033 4.965508 19 C 7.864509 6.930729 8.566304 6.963355 7.377816 20 C 7.959916 6.841124 8.482038 7.283461 7.170181 21 C 7.212356 5.930771 7.743174 6.783692 5.989223 22 H 2.169470 2.571331 0.972003 2.739482 7.009381 23 H 2.160496 3.331257 3.058437 0.972015 7.154496 24 H 5.616035 4.524419 6.796754 6.325883 0.968681 25 H 7.072232 6.343628 8.086297 6.058565 6.726528 26 H 2.830201 2.076552 4.206782 3.521519 3.200132 27 H 2.923965 2.088562 4.246064 2.780263 3.959659 28 H 10.063339 8.959655 10.492899 9.328911 9.052876 29 H 9.176393 8.221660 9.420448 8.365993 9.183094 30 H 9.341518 8.151505 9.569166 8.814008 8.491898 31 H 6.444696 4.898898 6.944184 6.582542 4.184938 32 H 4.101958 2.582619 4.783039 4.951706 2.492045 33 H 5.161704 4.014659 6.453293 5.311671 2.081966 34 H 6.853963 5.310931 7.663252 7.248062 2.409498 35 H 6.988867 5.593041 8.022653 7.020292 2.997832 36 H 7.526635 6.151187 7.900118 7.283514 6.094544 6 7 8 9 10 6 O 0.000000 7 O 5.442659 0.000000 8 O 3.037873 6.242644 0.000000 9 O 6.106275 9.818005 4.567085 0.000000 10 N 2.371470 7.317239 2.310214 4.054508 0.000000 11 N 4.214326 7.913120 2.283779 2.285066 2.328634 12 C 2.413891 3.252820 3.405164 7.367171 4.237896 13 C 5.731626 10.429265 5.594696 2.900762 3.816120 14 C 1.411174 6.724725 2.816025 5.531448 1.479860 15 C 1.436175 4.611860 3.279041 7.156089 3.450326 16 C 2.407625 5.609263 2.953705 7.159773 3.462661 17 C 2.383561 6.905429 2.957046 6.411403 2.558367 18 C 2.994402 6.998113 1.223715 3.592779 1.394927 19 C 4.934942 8.977086 3.613097 1.221284 2.836016 20 C 4.503702 9.162700 4.093364 2.391987 2.425435 21 C 3.340188 8.381989 3.553385 3.562744 1.387084 22 H 4.738119 3.413258 6.512878 8.838984 6.570714 23 H 5.531777 2.664810 5.603951 8.195491 6.752513 24 H 4.130512 5.563602 4.574024 8.999738 5.414846 25 H 4.890311 7.949707 2.468228 2.480481 3.235384 26 H 3.359397 2.914585 3.987794 8.225379 5.113726 27 H 2.608101 3.626979 2.646984 6.534031 3.858132 28 H 6.558228 11.294867 6.072127 2.895820 4.447790 29 H 6.181816 10.505248 6.054639 2.893947 4.452886 30 H 5.721005 10.645419 6.093671 3.973779 4.040830 31 H 2.045580 7.463115 3.854701 5.883612 2.038285 32 H 2.069100 4.700973 4.361013 8.100667 4.265666 33 H 2.975762 5.499490 2.374071 6.859569 3.613846 34 H 2.973720 7.475909 4.051233 7.253513 3.356110 35 H 3.247790 7.606270 2.786298 6.035913 2.642581 36 H 3.454077 8.724681 4.388529 4.496623 2.082929 11 12 13 14 15 11 N 0.000000 12 C 5.259019 0.000000 13 C 3.780860 7.723517 0.000000 14 C 3.702089 3.538078 4.987873 0.000000 15 C 5.053196 1.514754 7.072412 2.355476 0.000000 16 C 4.955279 2.553968 7.260717 2.444868 1.549922 17 C 4.401629 3.690232 6.151221 1.539262 2.412278 18 C 1.381917 4.091031 4.371508 2.483134 3.727048 19 C 1.407405 6.342635 2.540179 4.312527 6.010657 20 C 2.401384 6.370353 1.501718 3.750566 5.764901 21 C 2.667053 5.426864 2.518366 2.476199 4.620166 22 H 7.414920 3.975967 8.770122 6.113865 4.771956 23 H 6.661588 3.847272 9.221410 6.702864 5.267488 24 H 6.748378 3.364243 9.209149 4.346310 2.856157 25 H 1.014445 5.528576 4.592997 4.502928 5.545361 26 H 6.045554 1.096955 8.717259 4.345464 2.150296 27 H 4.434465 1.093272 7.224872 3.546444 2.149217 28 H 4.131695 8.514870 1.095972 5.674067 7.837098 29 H 4.124893 8.032287 1.095878 5.646689 7.545676 30 H 4.556991 7.899085 1.094314 4.956847 7.101087 31 H 4.364513 4.380402 4.766872 1.095136 3.088334 32 H 6.064357 2.147771 7.737708 2.969863 1.097905 33 H 4.586542 2.596837 7.396954 3.003759 2.187335 34 H 5.369824 4.366656 6.645601 2.163094 2.932901 35 H 4.073440 4.407031 6.028927 2.204129 3.328142 36 H 3.749657 5.771078 2.767306 2.579002 4.779389 16 17 18 19 20 16 C 0.000000 17 C 1.532082 0.000000 18 C 3.584899 3.095302 0.000000 19 C 6.023098 5.233003 2.515224 0.000000 20 C 5.884551 4.870174 2.869959 1.462498 0.000000 21 C 4.761033 3.685079 2.418095 2.416068 1.351854 22 H 6.269867 6.985321 6.686988 8.016293 7.847457 23 H 6.271419 7.252206 6.164282 7.597719 8.042297 24 H 1.957373 3.227099 5.417496 7.902422 7.831581 25 H 5.379131 5.028084 2.031084 2.066345 3.319551 26 H 2.744327 4.150398 4.864244 7.223022 7.326556 27 H 2.861270 3.812595 3.401388 5.589802 5.826068 28 H 7.849367 6.665558 4.870038 2.828798 2.150689 29 H 7.891638 6.913735 4.860078 2.826082 2.150916 30 H 7.348010 6.156745 4.886566 3.467708 2.155949 31 H 3.277398 2.179361 3.326900 4.674949 3.782978 32 H 2.163938 2.949801 4.739184 6.931181 6.528231 33 H 1.093598 2.168717 3.304611 5.811861 5.941724 34 H 2.138845 1.095077 4.109714 6.064170 5.508499 35 H 2.200271 1.090631 2.913979 4.929468 4.729867 36 H 5.008475 3.826395 3.356933 3.421244 2.126923 21 22 23 24 25 21 C 0.000000 22 H 7.150423 0.000000 23 H 7.622115 3.371267 0.000000 24 H 6.708761 7.049383 6.898203 0.000000 25 H 3.681395 7.742023 6.532420 7.027187 0.000000 26 H 6.375228 4.550512 4.073104 2.862463 6.210425 27 H 5.058131 4.283233 3.478010 3.931561 4.584691 28 H 3.238237 9.793875 10.055739 9.769075 4.836052 29 H 3.237470 8.648629 9.080063 9.848698 4.822844 30 H 2.654079 8.808707 9.635348 9.273406 5.455094 31 H 2.431471 6.484247 7.506145 5.036367 5.267232 32 H 5.301547 4.760401 5.785548 2.900714 6.609002 33 H 4.992024 6.513349 5.930275 2.209074 4.819426 34 H 4.251332 7.476254 8.077689 3.359479 6.052743 35 H 3.725810 7.839506 7.763267 3.700610 4.621572 36 H 1.085612 7.263608 8.177132 6.900319 4.763527 26 27 28 29 30 26 H 0.000000 27 H 1.791914 0.000000 28 H 9.462828 7.969569 0.000000 29 H 9.060711 7.480398 1.756378 0.000000 30 H 8.907136 7.541228 1.778788 1.778604 0.000000 31 H 5.201960 4.510982 5.479002 5.483524 4.501786 32 H 2.531408 3.051837 8.539022 8.224001 7.631276 33 H 2.649938 2.554608 7.919930 7.983877 7.640116 34 H 4.744959 4.687473 7.145165 7.471074 6.487056 35 H 4.801393 4.316997 6.379522 6.855589 6.148736 36 H 6.726468 5.591080 3.534355 3.530732 2.447241 31 32 33 34 35 31 H 0.000000 32 H 3.395483 0.000000 33 H 3.993359 3.015014 0.000000 34 H 2.304771 3.088097 2.993811 0.000000 35 H 2.833944 3.980222 2.382384 1.772304 0.000000 36 H 2.058938 5.258681 5.450025 4.129212 4.035791 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.881680 -1.285049 0.067849 2 8 0 -2.772034 -0.264122 0.617201 3 8 0 -4.330635 -2.000724 1.437573 4 8 0 -2.944546 -2.362123 -0.714619 5 8 0 -1.230662 3.877950 -0.360310 6 8 0 -0.119431 0.815617 1.071851 7 8 0 -5.009033 -0.761535 -0.724514 8 8 0 1.026611 0.482307 -1.721742 9 8 0 4.693956 -2.186652 -1.187414 10 7 0 2.113150 0.555451 0.315700 11 7 0 2.874843 -0.820463 -1.401629 12 6 0 -2.076229 0.586890 -0.322959 13 6 0 5.145852 -1.394346 1.566213 14 6 0 1.118274 1.474397 0.912143 15 6 0 -1.190282 1.542484 0.449323 16 6 0 -0.550636 2.631230 -0.449422 17 6 0 0.857965 2.777424 0.135169 18 6 0 1.930630 0.100987 -0.990428 19 6 0 3.947385 -1.368195 -0.673319 20 6 0 4.042228 -0.864559 0.696445 21 6 0 3.130308 0.044433 1.108324 22 1 0 -3.567519 -2.312434 1.952626 23 1 0 -3.473306 -2.839645 -1.375829 24 1 0 -1.952433 3.878662 -1.006366 25 1 0 2.762210 -1.155349 -2.352557 26 1 0 -2.817820 1.152193 -0.900701 27 1 0 -1.468492 -0.022989 -0.996715 28 1 0 6.125797 -1.185620 1.122031 29 1 0 5.074669 -2.483347 1.665997 30 1 0 5.113494 -0.949446 2.565482 31 1 0 1.530502 1.694203 1.902637 32 1 0 -1.779785 2.040040 1.230552 33 1 0 -0.496459 2.288154 -1.486399 34 1 0 0.844762 3.618777 0.835986 35 1 0 1.615639 2.974638 -0.624115 36 1 0 3.151226 0.442765 2.118001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4143821 0.1480815 0.1250831 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.4571948718 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84057136 A.U. after 12 cycles Convg = 0.7834D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000694305 RMS 0.000150870 Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.71D-01 RLast= 1.68D-01 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00221 0.00330 0.00423 0.01193 0.01304 Eigenvalues --- 0.01330 0.02009 0.02050 0.02173 0.02448 Eigenvalues --- 0.02531 0.02594 0.02663 0.02773 0.02815 Eigenvalues --- 0.02867 0.03232 0.03598 0.04042 0.04359 Eigenvalues --- 0.04909 0.05211 0.05289 0.05460 0.05509 Eigenvalues --- 0.05528 0.05785 0.05805 0.06017 0.06943 Eigenvalues --- 0.07107 0.07469 0.07636 0.07674 0.08577 Eigenvalues --- 0.09233 0.11606 0.12257 0.13809 0.14145 Eigenvalues --- 0.14386 0.15189 0.15905 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16057 0.16401 Eigenvalues --- 0.17328 0.19929 0.20372 0.21259 0.21564 Eigenvalues --- 0.21957 0.22242 0.23056 0.24184 0.24432 Eigenvalues --- 0.24898 0.24964 0.25023 0.25675 0.26029 Eigenvalues --- 0.27416 0.27853 0.28692 0.33537 0.33899 Eigenvalues --- 0.34080 0.34246 0.34379 0.34492 0.34557 Eigenvalues --- 0.34580 0.34667 0.35255 0.36965 0.37477 Eigenvalues --- 0.38264 0.39639 0.41539 0.44345 0.47137 Eigenvalues --- 0.48989 0.49655 0.51239 0.51694 0.54044 Eigenvalues --- 0.56950 0.60784 0.61424 0.63548 0.67951 Eigenvalues --- 0.77130 0.78484 0.93594 0.94031 0.96643 Eigenvalues --- 0.99702 1.024291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.417 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.94116 0.12851 -0.07006 0.03884 -0.04751 DIIS coeff's: 0.00906 Cosine: 0.670 > 0.500 Length: 1.609 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01175143 RMS(Int)= 0.00005328 Iteration 2 RMS(Cart)= 0.00008725 RMS(Int)= 0.00002887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03264 -0.00006 -0.00034 -0.00039 -0.00074 3.03190 R2 3.04116 -0.00034 -0.00026 -0.00087 -0.00113 3.04003 R3 3.07658 -0.00069 -0.00013 -0.00143 -0.00155 3.07502 R4 2.78556 0.00011 0.00001 0.00039 0.00041 2.78596 R5 2.73343 -0.00029 0.00008 -0.00033 -0.00025 2.73317 R6 1.83682 -0.00005 -0.00010 0.00036 0.00026 1.83708 R7 1.83684 -0.00013 -0.00007 0.00034 0.00027 1.83711 R8 2.68892 0.00014 0.00034 0.00061 0.00094 2.68986 R9 1.83054 0.00008 -0.00009 0.00019 0.00010 1.83064 R10 2.66673 -0.00037 -0.00075 -0.00152 -0.00225 2.66448 R11 2.71398 -0.00008 0.00052 0.00008 0.00056 2.71454 R12 2.31249 -0.00031 0.00025 -0.00033 -0.00007 2.31241 R13 2.30789 -0.00007 0.00002 -0.00025 -0.00024 2.30766 R14 2.79653 -0.00016 0.00114 -0.00012 0.00102 2.79755 R15 2.63603 -0.00022 -0.00039 -0.00020 -0.00060 2.63543 R16 2.62121 -0.00007 -0.00005 0.00035 0.00030 2.62151 R17 2.61144 -0.00003 -0.00021 0.00063 0.00042 2.61186 R18 2.65961 -0.00012 -0.00004 0.00021 0.00017 2.65978 R19 1.91702 -0.00023 -0.00001 0.00016 0.00016 1.91718 R20 2.86247 -0.00052 0.00020 -0.00108 -0.00088 2.86159 R21 2.07295 -0.00004 -0.00004 0.00003 -0.00002 2.07293 R22 2.06598 0.00024 0.00001 0.00005 0.00006 2.06605 R23 2.83784 -0.00011 0.00000 0.00011 0.00011 2.83795 R24 2.07109 -0.00002 0.00001 -0.00002 -0.00001 2.07108 R25 2.07091 -0.00002 -0.00000 -0.00005 -0.00005 2.07086 R26 2.06795 -0.00000 -0.00000 -0.00004 -0.00004 2.06791 R27 2.90878 0.00013 -0.00047 0.00068 0.00026 2.90905 R28 2.06951 0.00004 -0.00013 0.00023 0.00011 2.06961 R29 2.92893 -0.00047 0.00033 -0.00041 -0.00012 2.92880 R30 2.07474 0.00014 -0.00024 0.00016 -0.00009 2.07465 R31 2.89522 -0.00015 0.00012 -0.00002 0.00012 2.89533 R32 2.06660 -0.00035 -0.00019 -0.00019 -0.00038 2.06622 R33 2.06940 -0.00004 0.00001 -0.00038 -0.00037 2.06902 R34 2.06099 0.00021 0.00004 0.00007 0.00011 2.06110 R35 2.76372 -0.00002 -0.00018 0.00085 0.00067 2.76439 R36 2.55463 -0.00005 0.00007 -0.00032 -0.00025 2.55438 R37 2.05151 -0.00022 -0.00001 0.00011 0.00010 2.05161 A1 1.75631 0.00005 -0.00013 -0.00036 -0.00050 1.75581 A2 1.75929 0.00017 0.00042 0.00087 0.00128 1.76058 A3 2.07933 -0.00016 0.00019 -0.00068 -0.00049 2.07883 A4 1.84984 0.00014 -0.00003 0.00094 0.00092 1.85076 A5 1.98460 0.00004 0.00005 0.00050 0.00055 1.98515 A6 2.00076 -0.00019 -0.00046 -0.00101 -0.00147 1.99929 A7 2.07648 0.00006 -0.00012 0.00108 0.00096 2.07744 A8 1.95475 0.00017 0.00001 0.00127 0.00128 1.95604 A9 1.91646 0.00016 -0.00051 0.00053 0.00002 1.91649 A10 1.89122 -0.00009 -0.00007 -0.00008 -0.00015 1.89107 A11 1.94835 -0.00006 0.00098 0.00041 0.00115 1.94950 A12 2.08487 0.00012 0.00045 -0.00001 0.00043 2.08531 A13 2.08455 -0.00003 -0.00025 0.00029 0.00003 2.08458 A14 2.10712 -0.00009 -0.00016 0.00008 -0.00008 2.10703 A15 2.24748 -0.00018 -0.00003 -0.00038 -0.00041 2.24707 A16 2.00775 0.00010 0.00005 0.00010 0.00015 2.00790 A17 2.02775 0.00008 -0.00000 0.00027 0.00027 2.02802 A18 1.89771 0.00016 -0.00009 -0.00012 -0.00021 1.89750 A19 1.89686 0.00006 -0.00007 0.00048 0.00042 1.89727 A20 1.91746 -0.00016 0.00024 -0.00108 -0.00084 1.91662 A21 1.91646 -0.00025 -0.00004 -0.00133 -0.00137 1.91509 A22 1.91877 0.00012 -0.00008 0.00179 0.00171 1.92049 A23 1.91634 0.00007 0.00003 0.00023 0.00027 1.91661 A24 1.93391 0.00001 -0.00005 0.00015 0.00010 1.93401 A25 1.93432 -0.00006 0.00002 -0.00042 -0.00040 1.93392 A26 1.94305 0.00005 0.00003 0.00001 0.00004 1.94309 A27 1.85900 0.00004 -0.00004 0.00020 0.00015 1.85916 A28 1.89557 -0.00003 0.00002 -0.00001 0.00001 1.89558 A29 1.89540 -0.00001 0.00003 0.00008 0.00011 1.89551 A30 1.92342 -0.00025 0.00106 -0.00111 -0.00003 1.92339 A31 1.87967 -0.00011 -0.00002 0.00022 0.00013 1.87980 A32 1.89809 0.00015 -0.00036 0.00031 -0.00002 1.89807 A33 2.02185 0.00025 0.00034 -0.00176 -0.00140 2.02045 A34 1.80915 -0.00004 -0.00092 0.00076 -0.00017 1.80899 A35 1.92868 0.00001 -0.00014 0.00170 0.00156 1.93024 A36 1.91539 -0.00035 0.00028 -0.00087 -0.00054 1.91484 A37 1.87460 0.00025 0.00132 0.00006 0.00123 1.87583 A38 1.89788 0.00010 -0.00121 0.00108 -0.00009 1.89779 A39 1.97022 -0.00007 -0.00083 0.00068 -0.00009 1.97013 A40 1.91202 0.00016 0.00039 -0.00088 -0.00052 1.91149 A41 1.89216 -0.00008 0.00004 -0.00001 0.00004 1.89220 A42 1.96267 0.00004 -0.00064 -0.00003 -0.00061 1.96206 A43 1.90910 0.00020 -0.00010 -0.00005 -0.00011 1.90899 A44 1.93684 0.00002 -0.00050 0.00016 -0.00036 1.93648 A45 1.79795 -0.00017 0.00067 0.00035 0.00089 1.79884 A46 1.92828 0.00003 0.00021 0.00021 0.00043 1.92871 A47 1.92431 -0.00014 0.00046 -0.00066 -0.00016 1.92415 A48 1.84140 0.00012 0.00073 0.00031 0.00098 1.84238 A49 1.90646 -0.00008 -0.00057 0.00076 0.00018 1.90664 A50 1.96818 0.00000 0.00024 -0.00064 -0.00036 1.96782 A51 1.88223 -0.00006 -0.00040 -0.00069 -0.00108 1.88114 A52 1.97179 -0.00001 0.00017 -0.00040 -0.00021 1.97158 A53 1.89124 0.00002 -0.00022 0.00067 0.00045 1.89169 A54 2.15882 0.00000 0.00007 -0.00026 -0.00019 2.15862 A55 2.13496 -0.00019 -0.00029 0.00002 -0.00027 2.13469 A56 1.98937 0.00019 0.00024 0.00019 0.00042 1.98979 A57 2.10463 -0.00003 -0.00004 0.00029 0.00025 2.10488 A58 2.19616 -0.00006 0.00011 -0.00027 -0.00016 2.19600 A59 1.98239 0.00009 -0.00007 -0.00002 -0.00009 1.98230 A60 2.05853 0.00001 0.00003 -0.00043 -0.00041 2.05813 A61 2.16096 0.00005 -0.00002 0.00031 0.00029 2.16125 A62 2.06368 -0.00007 -0.00001 0.00012 0.00012 2.06380 A63 2.17522 0.00005 0.00005 -0.00012 -0.00007 2.17515 A64 1.99371 0.00005 0.00000 -0.00023 -0.00023 1.99348 A65 2.11424 -0.00009 -0.00005 0.00034 0.00029 2.11453 D1 3.12325 0.00017 0.00303 0.00439 0.00742 3.13067 D2 1.22556 -0.00004 0.00298 0.00327 0.00625 1.23181 D3 -0.97898 0.00016 0.00311 0.00432 0.00743 -0.97155 D4 -0.86754 0.00011 0.00296 0.00672 0.00968 -0.85786 D5 0.95810 0.00035 0.00335 0.00778 0.01113 0.96923 D6 -3.11152 0.00025 0.00278 0.00753 0.01032 -3.10120 D7 -2.76096 0.00051 0.00600 0.01330 0.01930 -2.74166 D8 1.69876 0.00036 0.00601 0.01314 0.01914 1.71790 D9 -0.50502 0.00032 0.00627 0.01245 0.01873 -0.48629 D10 3.04591 -0.00015 -0.00233 -0.00413 -0.00647 3.03944 D11 0.96036 0.00002 -0.00219 -0.00274 -0.00493 0.95543 D12 -1.13671 -0.00000 -0.00234 -0.00267 -0.00501 -1.14172 D13 -1.52456 0.00007 -0.00658 0.01036 0.00372 -1.52084 D14 2.77226 0.00013 -0.00698 0.00998 0.00305 2.77530 D15 0.64533 0.00015 -0.00717 0.01073 0.00356 0.64888 D16 -2.20019 -0.00019 0.01004 -0.00090 0.00914 -2.19105 D17 0.02036 -0.00013 0.01114 -0.00373 0.00745 0.02781 D18 2.11088 -0.00010 0.01075 -0.00138 0.00938 2.12025 D19 2.36690 -0.00005 -0.01386 0.00162 -0.01223 2.35467 D20 0.21909 0.00008 -0.01382 0.00128 -0.01258 0.20651 D21 -1.82511 -0.00000 -0.01394 0.00068 -0.01325 -1.83836 D22 1.15414 -0.00013 -0.00261 -0.00341 -0.00603 1.14811 D23 -0.98490 0.00003 -0.00366 -0.00149 -0.00514 -0.99004 D24 -3.10048 -0.00009 -0.00302 -0.00314 -0.00616 -3.10664 D25 -1.86471 -0.00015 -0.00290 -0.00668 -0.00960 -1.87431 D26 2.27942 0.00001 -0.00396 -0.00476 -0.00870 2.27072 D27 0.16385 -0.00011 -0.00331 -0.00642 -0.00973 0.15412 D28 0.08222 0.00002 -0.00142 -0.00063 -0.00205 0.08017 D29 -3.06864 -0.00011 0.00042 -0.00674 -0.00632 -3.07496 D30 3.09946 0.00005 -0.00114 0.00271 0.00157 3.10103 D31 -0.05140 -0.00008 0.00070 -0.00340 -0.00270 -0.05410 D32 3.06584 0.00009 0.00020 0.00551 0.00570 3.07154 D33 -0.08312 0.00006 0.00020 0.00486 0.00506 -0.07806 D34 0.04858 0.00006 -0.00014 0.00219 0.00205 0.05063 D35 -3.10038 0.00003 -0.00014 0.00155 0.00141 -3.09897 D36 -3.11904 -0.00006 0.00073 -0.00350 -0.00277 -3.12181 D37 0.03168 0.00007 -0.00108 0.00252 0.00144 0.03312 D38 0.00035 -0.00008 0.00169 -0.00421 -0.00251 -0.00216 D39 -3.13212 0.00005 -0.00012 0.00181 0.00169 -3.13042 D40 3.13380 -0.00001 0.00088 -0.00112 -0.00024 3.13356 D41 -0.00401 -0.00002 0.00079 -0.00018 0.00060 -0.00340 D42 0.01462 0.00001 -0.00009 -0.00041 -0.00050 0.01413 D43 -3.12318 -0.00000 -0.00019 0.00053 0.00035 -3.12284 D44 1.19239 0.00001 0.00061 0.00037 0.00103 1.19342 D45 -3.00045 0.00004 0.00192 0.00029 0.00216 -2.99828 D46 -0.89014 0.00000 0.00168 0.00011 0.00179 -0.88834 D47 -3.01752 0.00002 0.00045 0.00010 0.00061 -3.01691 D48 -0.92717 0.00006 0.00176 0.00003 0.00174 -0.92543 D49 1.18314 0.00002 0.00152 -0.00015 0.00137 1.18451 D50 -0.90737 0.00003 0.00042 0.00068 0.00115 -0.90622 D51 1.18298 0.00007 0.00173 0.00061 0.00228 1.18527 D52 -2.98989 0.00003 0.00149 0.00043 0.00191 -2.98798 D53 1.03376 0.00001 0.00039 0.00023 0.00062 1.03439 D54 -2.11320 0.00001 0.00042 0.00062 0.00104 -2.11216 D55 -1.02618 -0.00002 0.00046 0.00016 0.00062 -1.02556 D56 2.11004 -0.00001 0.00050 0.00055 0.00105 2.11109 D57 -3.13784 0.00001 0.00040 0.00033 0.00073 -3.13710 D58 -0.00162 0.00001 0.00044 0.00072 0.00115 -0.00046 D59 -0.25203 0.00015 -0.00396 0.00469 0.00074 -0.25129 D60 1.76720 0.00010 -0.00432 0.00441 0.00008 1.76729 D61 -2.41208 0.00007 -0.00484 0.00538 0.00054 -2.41154 D62 1.90996 -0.00010 -0.00235 0.00215 -0.00019 1.90977 D63 -2.35399 -0.00015 -0.00271 0.00187 -0.00085 -2.35484 D64 -0.25008 -0.00018 -0.00323 0.00284 -0.00039 -0.25047 D65 -2.32305 0.00003 -0.00343 0.00321 -0.00020 -2.32324 D66 -0.30381 -0.00002 -0.00379 0.00293 -0.00085 -0.30466 D67 1.80010 -0.00005 -0.00430 0.00390 -0.00040 1.79970 D68 -2.41370 -0.00012 0.01063 0.00161 0.01226 -2.40144 D69 -0.36028 0.00004 0.01061 0.00174 0.01236 -0.34792 D70 1.69488 -0.00020 0.01160 0.00126 0.01286 1.70774 D71 1.75580 0.00018 0.00992 0.00223 0.01215 1.76796 D72 -2.47397 0.00034 0.00989 0.00236 0.01225 -2.46171 D73 -0.41880 0.00010 0.01088 0.00189 0.01275 -0.40605 D74 -0.36577 0.00008 0.00994 0.00291 0.01284 -0.35293 D75 1.68765 0.00024 0.00992 0.00304 0.01294 1.70059 D76 -2.54038 0.00000 0.01091 0.00257 0.01344 -2.52694 D77 2.45356 -0.00008 -0.00438 -0.00367 -0.00808 2.44549 D78 0.41779 -0.00002 -0.00389 -0.00438 -0.00827 0.40952 D79 -1.67187 0.00001 -0.00345 -0.00451 -0.00797 -1.67984 D80 0.36278 -0.00013 -0.00396 -0.00380 -0.00780 0.35498 D81 -1.67299 -0.00007 -0.00347 -0.00450 -0.00799 -1.68098 D82 2.52053 -0.00004 -0.00303 -0.00464 -0.00769 2.51284 D83 -1.69517 -0.00000 -0.00476 -0.00393 -0.00871 -1.70388 D84 2.55224 0.00006 -0.00427 -0.00464 -0.00890 2.54334 D85 0.46258 0.00008 -0.00383 -0.00477 -0.00860 0.45398 D86 -0.00554 -0.00002 -0.00016 0.00004 -0.00012 -0.00565 D87 3.14113 -0.00002 -0.00019 -0.00032 -0.00052 3.14061 D88 3.13204 -0.00000 -0.00006 -0.00095 -0.00101 3.13103 D89 -0.00449 -0.00001 -0.00009 -0.00132 -0.00141 -0.00590 D90 3.12929 -0.00002 -0.00023 -0.00001 -0.00024 3.12905 D91 -0.00446 0.00002 -0.00022 0.00067 0.00045 -0.00401 D92 -0.01770 -0.00001 -0.00019 0.00037 0.00018 -0.01751 D93 3.13175 0.00002 -0.00019 0.00106 0.00087 3.13261 Item Value Threshold Converged? Maximum Force 0.000694 0.002500 YES RMS Force 0.000151 0.001667 YES Maximum Displacement 0.050025 0.010000 NO RMS Displacement 0.011757 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604414 0.000000 3 O 1.608717 2.472196 0.000000 4 O 1.627233 2.491391 2.585060 0.000000 5 O 5.822574 4.529024 6.881363 6.493249 0.000000 6 O 4.425626 2.899346 5.080607 4.620053 3.555598 7 O 1.474268 2.654978 2.582848 2.610541 5.994355 8 O 5.479265 4.489597 6.665516 4.958376 4.304830 9 O 8.699860 7.905765 9.397584 7.642103 8.518820 10 N 6.263812 4.950865 7.015809 5.920465 4.761979 11 N 6.906463 6.001748 7.818478 6.038198 6.328082 12 C 2.630219 1.446333 3.856202 3.104475 3.404006 13 C 9.154597 8.056296 9.512048 8.463269 8.492354 14 C 5.769893 4.267971 6.483400 5.821459 3.591939 15 C 3.921295 2.406390 4.833866 4.442060 2.471998 16 C 5.166126 3.801193 6.266133 5.552052 1.423414 17 C 6.240205 4.758475 7.171128 6.452454 2.412622 18 C 6.042411 4.959127 7.016592 5.447495 4.968713 19 C 7.851092 6.918742 8.562843 6.951275 7.378071 20 C 7.955629 6.836872 8.487901 7.279796 7.168390 21 C 7.209363 5.927702 7.748206 6.781897 5.987314 22 H 2.169885 2.566974 0.972142 2.745327 7.002411 23 H 2.159868 3.328419 3.067097 0.972157 7.156518 24 H 5.617721 4.525375 6.789998 6.340026 0.968735 25 H 7.041641 6.317438 8.063741 6.030578 6.730148 26 H 2.829124 2.076730 4.203479 3.525266 3.207953 27 H 2.926055 2.087874 4.248303 2.788886 3.968453 28 H 10.061909 8.957942 10.504744 9.326965 9.046552 29 H 9.182938 8.226645 9.440008 8.370925 9.183476 30 H 9.349757 8.158314 9.589848 8.820450 8.488385 31 H 6.446747 4.901018 6.949058 6.586434 4.182853 32 H 4.097673 2.580624 4.775230 4.953583 2.489037 33 H 5.158707 4.012284 6.449896 5.321498 2.081993 34 H 6.857419 5.315413 7.667027 7.255288 2.406560 35 H 6.980752 5.586488 8.016900 7.017441 3.001617 36 H 7.531145 6.155072 7.912823 7.288090 6.090796 6 7 8 9 10 6 O 0.000000 7 O 5.440604 0.000000 8 O 3.031379 6.200758 0.000000 9 O 6.111246 9.796466 4.567264 0.000000 10 N 2.370925 7.300535 2.309778 4.054602 0.000000 11 N 4.215424 7.882752 2.283773 2.285204 2.328873 12 C 2.413284 3.249919 3.372657 7.352476 4.224119 13 C 5.738790 10.426375 5.594530 2.900413 3.816328 14 C 1.409981 6.717886 2.816244 5.532469 1.480401 15 C 1.436472 4.607108 3.264831 7.153949 3.446883 16 C 2.408893 5.602534 2.955303 7.159672 3.463087 17 C 2.382848 6.898103 2.961487 6.407674 2.557821 18 C 2.991415 6.966845 1.223676 3.592926 1.394611 19 C 4.939293 8.956806 3.613073 1.221159 2.836216 20 C 4.508951 9.152572 4.093144 2.392104 2.425416 21 C 3.344240 8.374104 3.553159 3.562792 1.387243 22 H 4.737639 3.413903 6.486792 8.844340 6.566188 23 H 5.534413 2.658376 5.563235 8.175398 6.736700 24 H 4.128519 5.561370 4.581431 9.003054 5.416250 25 H 4.890596 7.911306 2.468327 2.481036 3.235619 26 H 3.358325 2.909618 3.954693 8.207069 5.099619 27 H 2.608334 3.625486 2.608428 6.513691 3.839074 28 H 6.563238 11.286415 6.072008 2.895814 4.447697 29 H 6.191403 10.506546 6.053961 2.892728 4.452965 30 H 5.728526 10.648674 6.093692 3.973468 4.041317 31 H 2.044577 7.462529 3.855139 5.883583 2.038655 32 H 2.069257 4.693835 4.348994 8.102613 4.267770 33 H 2.983156 5.487259 2.382740 6.864143 3.619035 34 H 2.973087 7.475680 4.055559 7.249291 3.356027 35 H 3.246711 7.592364 2.794720 6.027711 2.640992 36 H 3.458682 8.724998 4.388138 4.496842 2.082960 11 12 13 14 15 11 N 0.000000 12 C 5.237885 0.000000 13 C 3.781010 7.718955 0.000000 14 C 3.703187 3.532599 4.988750 0.000000 15 C 5.046993 1.514289 7.075939 2.355660 0.000000 16 C 4.955744 2.553455 7.260575 2.445944 1.549856 17 C 4.400815 3.686138 6.146080 1.539402 2.413130 18 C 1.382139 4.067107 4.371347 2.483651 3.718158 19 C 1.407496 6.328092 2.540223 4.313615 6.008459 20 C 2.401685 6.361514 1.501777 3.751217 5.765687 21 C 2.667416 5.419484 2.518497 2.476831 4.621395 22 H 7.406032 3.974009 8.790334 6.112302 4.767045 23 H 6.631283 3.843141 9.219966 6.697374 5.265191 24 H 6.753036 3.370577 9.208950 4.345769 2.854192 25 H 1.014529 5.503687 4.593332 4.504014 5.537173 26 H 6.021928 1.096946 8.710414 4.340124 2.148882 27 H 4.407436 1.093304 7.213289 3.537797 2.150074 28 H 4.132214 8.505990 1.095968 5.673428 7.837365 29 H 4.124056 8.031044 1.095852 5.648817 7.551854 30 H 4.557337 7.898176 1.094293 4.957855 7.106667 31 H 4.365085 4.379416 4.766501 1.095192 3.092088 32 H 6.061394 2.146947 7.748339 2.975796 1.097859 33 H 4.592137 2.593996 7.400961 3.008957 2.187439 34 H 5.369119 4.368101 6.639677 2.163205 2.937179 35 H 4.070860 4.397902 6.018201 2.204042 3.326760 36 H 3.750055 5.769024 2.767851 2.579097 4.783459 16 17 18 19 20 16 C 0.000000 17 C 1.532145 0.000000 18 C 3.585887 3.096913 0.000000 19 C 6.023149 5.229800 2.515258 0.000000 20 C 5.884373 4.865894 2.869749 1.462852 0.000000 21 C 4.761241 3.681820 2.417902 2.416348 1.351720 22 H 6.265823 6.982542 6.671398 8.019640 7.858092 23 H 6.268390 7.245024 6.133446 7.578550 8.033472 24 H 1.957754 3.227867 5.422343 7.905325 7.832272 25 H 5.379592 5.027915 2.031440 2.066657 3.320060 26 H 2.741764 4.145898 4.839671 7.205607 7.315632 27 H 2.863256 3.805742 3.371516 5.569248 5.810752 28 H 7.845541 6.657480 4.870235 2.829024 2.150811 29 H 7.894581 6.910696 4.859106 2.825353 2.150663 30 H 7.348235 6.151883 4.886587 3.467879 2.156014 31 H 3.279194 2.180656 3.327211 4.675130 3.782510 32 H 2.163879 2.957396 4.733837 6.933443 6.535094 33 H 1.093398 2.168508 3.311462 5.816649 5.946045 34 H 2.137947 1.094880 4.111515 6.060736 5.503850 35 H 2.200226 1.090687 2.916528 4.922205 4.720990 36 H 5.008427 3.822411 3.356640 3.421689 2.127019 21 22 23 24 25 21 C 0.000000 22 H 7.158030 0.000000 23 H 7.614991 3.388361 0.000000 24 H 6.708859 7.040148 6.901368 0.000000 25 H 3.681844 7.727764 6.493216 7.033228 0.000000 26 H 6.366697 4.546381 4.065093 2.870372 6.182090 27 H 5.044509 4.286536 3.475627 3.944429 4.554515 28 H 3.238066 9.811495 10.048874 9.765231 4.836865 29 H 3.237598 8.673752 9.083421 9.852173 4.822096 30 H 2.654411 8.832744 9.639349 9.272324 5.455572 31 H 2.431149 6.486548 7.504699 5.035050 5.267900 32 H 5.309379 4.748555 5.780519 2.891032 6.602814 33 H 4.996566 6.512316 5.926385 2.209923 4.824953 34 H 4.248030 7.476940 8.075540 3.356644 6.052645 35 H 3.719021 7.834162 7.748631 3.704936 4.620391 36 H 1.085665 7.277199 8.177631 6.898418 4.764005 26 27 28 29 30 26 H 0.000000 27 H 1.792102 0.000000 28 H 9.450856 7.953440 0.000000 29 H 9.057319 7.472531 1.756454 0.000000 30 H 8.904527 7.532905 1.778774 1.778635 0.000000 31 H 5.201752 4.505102 5.477933 5.483656 4.501544 32 H 2.529933 3.051981 8.546955 8.236289 7.644990 33 H 2.639880 2.558112 7.919389 7.991776 7.644184 34 H 4.746894 4.684981 7.136098 7.467297 6.481328 35 H 4.791256 4.303944 6.365571 6.846704 6.138449 36 H 6.723640 5.582493 3.534263 3.531724 2.448045 31 32 33 34 35 31 H 0.000000 32 H 3.407357 0.000000 33 H 3.998135 3.012293 0.000000 34 H 2.306739 3.101628 2.991043 0.000000 35 H 2.834823 3.986001 2.380389 1.772475 0.000000 36 H 2.057907 5.270748 5.453770 4.124892 4.028252 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.874783 -1.285898 0.072815 2 8 0 -2.765825 -0.262217 0.617271 3 8 0 -4.333834 -1.983691 1.447706 4 8 0 -2.938292 -2.374222 -0.692966 5 8 0 -1.228946 3.881742 -0.371502 6 8 0 -0.119759 0.830007 1.077255 7 8 0 -4.995423 -0.767501 -0.732726 8 8 0 1.004167 0.454593 -1.712927 9 8 0 4.686099 -2.195022 -1.181121 10 7 0 2.107824 0.554139 0.313673 11 7 0 2.859163 -0.838974 -1.394653 12 6 0 -2.067471 0.582943 -0.326067 13 6 0 5.157849 -1.371769 1.559701 14 6 0 1.118587 1.482259 0.906623 15 6 0 -1.190083 1.548147 0.443117 16 6 0 -0.551329 2.633145 -0.460667 17 6 0 0.860175 2.778380 0.117288 18 6 0 1.914705 0.083117 -0.984704 19 6 0 3.940605 -1.373983 -0.669883 20 6 0 4.044859 -0.855111 0.693876 21 6 0 3.133375 0.055169 1.103431 22 1 0 -3.575087 -2.284194 1.975968 23 1 0 -3.461384 -2.844878 -1.363747 24 1 0 -1.955334 3.880988 -1.012445 25 1 0 2.739459 -1.184611 -2.340948 26 1 0 -2.807206 1.141765 -0.912413 27 1 0 -1.454855 -0.031504 -0.991253 28 1 0 6.133262 -1.163743 1.105344 29 1 0 5.091512 -2.459957 1.670778 30 1 0 5.131999 -0.917046 2.554706 31 1 0 1.536036 1.708916 1.893440 32 1 0 -1.786246 2.048621 1.217332 33 1 0 -0.502187 2.288097 -1.497029 34 1 0 0.852477 3.626825 0.809274 35 1 0 1.615809 2.964553 -0.646881 36 1 0 3.161453 0.465196 2.108298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4144527 0.1484677 0.1252817 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1968.3301589376 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84060938 A.U. after 11 cycles Convg = 0.7096D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000387947 RMS 0.000099459 Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 7.09D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00229 0.00308 0.00407 0.00746 0.01310 Eigenvalues --- 0.01377 0.01794 0.02036 0.02142 0.02502 Eigenvalues --- 0.02550 0.02602 0.02663 0.02786 0.02821 Eigenvalues --- 0.02864 0.03043 0.03345 0.04136 0.04379 Eigenvalues --- 0.04889 0.05203 0.05271 0.05458 0.05509 Eigenvalues --- 0.05533 0.05775 0.05813 0.06012 0.06788 Eigenvalues --- 0.07139 0.07469 0.07637 0.07688 0.08571 Eigenvalues --- 0.09229 0.11605 0.12251 0.14044 0.14215 Eigenvalues --- 0.14395 0.14968 0.15972 0.15996 0.16000 Eigenvalues --- 0.16001 0.16006 0.16021 0.16082 0.16348 Eigenvalues --- 0.17153 0.19910 0.20098 0.21259 0.21652 Eigenvalues --- 0.21937 0.22133 0.23049 0.24139 0.24509 Eigenvalues --- 0.24922 0.24987 0.25041 0.25727 0.25899 Eigenvalues --- 0.27502 0.27889 0.28433 0.33549 0.33888 Eigenvalues --- 0.34086 0.34247 0.34413 0.34479 0.34494 Eigenvalues --- 0.34581 0.34667 0.35133 0.37104 0.37423 Eigenvalues --- 0.38848 0.39936 0.41727 0.44680 0.47106 Eigenvalues --- 0.49036 0.49709 0.51221 0.51555 0.54606 Eigenvalues --- 0.57033 0.60871 0.61484 0.63755 0.68467 Eigenvalues --- 0.77154 0.80642 0.93267 0.94047 0.96771 Eigenvalues --- 0.99676 1.025151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.350 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.93609 -0.78016 -0.10180 -0.10068 0.04654 Cosine: 0.975 > 0.500 Length: 1.032 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01421065 RMS(Int)= 0.00011331 Iteration 2 RMS(Cart)= 0.00014323 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03190 0.00019 -0.00081 0.00025 -0.00056 3.03134 R2 3.04003 -0.00004 -0.00128 -0.00035 -0.00163 3.03840 R3 3.07502 -0.00026 -0.00179 -0.00081 -0.00260 3.07242 R4 2.78596 -0.00003 0.00047 0.00022 0.00070 2.78666 R5 2.73317 -0.00017 -0.00030 -0.00020 -0.00051 2.73267 R6 1.83708 -0.00020 0.00038 -0.00001 0.00037 1.83746 R7 1.83711 -0.00031 0.00042 -0.00019 0.00023 1.83734 R8 2.68986 -0.00015 0.00099 -0.00031 0.00067 2.69053 R9 1.83064 0.00006 0.00011 0.00016 0.00028 1.83092 R10 2.66448 0.00011 -0.00228 0.00023 -0.00203 2.66245 R11 2.71454 -0.00015 0.00054 -0.00030 0.00024 2.71478 R12 2.31241 -0.00003 -0.00017 0.00007 -0.00010 2.31231 R13 2.30766 0.00007 -0.00031 0.00006 -0.00025 2.30740 R14 2.79755 -0.00014 0.00088 0.00015 0.00104 2.79859 R15 2.63543 -0.00024 -0.00047 -0.00041 -0.00088 2.63456 R16 2.62151 -0.00019 0.00046 -0.00014 0.00033 2.62184 R17 2.61186 -0.00017 0.00065 0.00013 0.00078 2.61264 R18 2.65978 -0.00018 0.00025 -0.00004 0.00020 2.65998 R19 1.91718 -0.00031 0.00030 -0.00030 0.00000 1.91718 R20 2.86159 -0.00011 -0.00070 -0.00007 -0.00077 2.86082 R21 2.07293 0.00000 -0.00000 0.00016 0.00016 2.07309 R22 2.06605 0.00011 -0.00009 0.00015 0.00006 2.06611 R23 2.83795 -0.00014 0.00022 -0.00022 -0.00000 2.83795 R24 2.07108 -0.00002 -0.00000 -0.00006 -0.00006 2.07101 R25 2.07086 -0.00001 -0.00005 0.00000 -0.00005 2.07081 R26 2.06791 0.00001 -0.00005 0.00005 0.00000 2.06792 R27 2.90905 -0.00004 0.00049 -0.00016 0.00035 2.90940 R28 2.06961 -0.00001 0.00013 -0.00002 0.00012 2.06973 R29 2.92880 -0.00027 0.00020 -0.00097 -0.00078 2.92802 R30 2.07465 0.00010 -0.00010 0.00029 0.00018 2.07484 R31 2.89533 -0.00004 0.00021 0.00013 0.00034 2.89567 R32 2.06622 -0.00017 -0.00021 -0.00023 -0.00044 2.06578 R33 2.06902 0.00007 -0.00048 0.00027 -0.00022 2.06881 R34 2.06110 0.00018 0.00003 0.00032 0.00035 2.06145 R35 2.76439 -0.00019 0.00091 0.00009 0.00099 2.76538 R36 2.55438 0.00004 -0.00036 0.00007 -0.00029 2.55409 R37 2.05161 -0.00026 0.00024 -0.00026 -0.00002 2.05159 A1 1.75581 0.00003 -0.00063 -0.00049 -0.00112 1.75470 A2 1.76058 0.00019 0.00126 0.00152 0.00278 1.76335 A3 2.07883 -0.00011 -0.00046 -0.00044 -0.00090 2.07793 A4 1.85076 0.00003 0.00096 0.00023 0.00119 1.85195 A5 1.98515 0.00003 0.00056 0.00047 0.00103 1.98618 A6 1.99929 -0.00013 -0.00140 -0.00110 -0.00250 1.99679 A7 2.07744 -0.00009 0.00130 -0.00021 0.00108 2.07852 A8 1.95604 0.00009 0.00128 0.00098 0.00227 1.95830 A9 1.91649 0.00009 0.00004 0.00016 0.00020 1.91669 A10 1.89107 -0.00012 -0.00015 -0.00080 -0.00095 1.89012 A11 1.94950 -0.00001 0.00085 0.00031 0.00114 1.95063 A12 2.08531 -0.00008 0.00054 -0.00063 -0.00012 2.08519 A13 2.08458 0.00010 -0.00008 0.00085 0.00075 2.08533 A14 2.10703 -0.00002 -0.00001 0.00031 0.00029 2.10733 A15 2.24707 -0.00010 -0.00029 -0.00025 -0.00054 2.24654 A16 2.00790 0.00005 0.00003 0.00004 0.00007 2.00797 A17 2.02802 0.00005 0.00026 0.00020 0.00046 2.02848 A18 1.89750 0.00011 -0.00047 0.00040 -0.00007 1.89743 A19 1.89727 -0.00004 0.00025 -0.00042 -0.00017 1.89710 A20 1.91662 -0.00002 -0.00074 0.00016 -0.00058 1.91605 A21 1.91509 -0.00005 -0.00141 0.00007 -0.00134 1.91375 A22 1.92049 -0.00004 0.00217 -0.00038 0.00179 1.92228 A23 1.91661 0.00004 0.00016 0.00016 0.00033 1.91693 A24 1.93401 -0.00001 0.00007 -0.00002 0.00005 1.93406 A25 1.93392 -0.00001 -0.00043 0.00009 -0.00035 1.93358 A26 1.94309 0.00004 0.00001 0.00009 0.00009 1.94319 A27 1.85916 0.00003 0.00013 0.00019 0.00031 1.85947 A28 1.89558 -0.00003 0.00008 -0.00018 -0.00011 1.89548 A29 1.89551 -0.00003 0.00017 -0.00016 0.00001 1.89552 A30 1.92339 -0.00002 0.00088 0.00022 0.00109 1.92448 A31 1.87980 -0.00010 0.00059 -0.00048 0.00011 1.87991 A32 1.89807 0.00009 -0.00080 0.00106 0.00026 1.89833 A33 2.02045 0.00005 -0.00172 -0.00089 -0.00262 2.01783 A34 1.80899 -0.00002 -0.00068 0.00030 -0.00038 1.80861 A35 1.93024 0.00001 0.00171 -0.00004 0.00167 1.93191 A36 1.91484 -0.00015 0.00016 -0.00087 -0.00069 1.91415 A37 1.87583 0.00009 0.00102 -0.00068 0.00030 1.87614 A38 1.89779 0.00004 -0.00060 0.00081 0.00021 1.89800 A39 1.97013 -0.00000 0.00055 0.00027 0.00083 1.97097 A40 1.91149 0.00007 -0.00105 0.00036 -0.00070 1.91080 A41 1.89220 -0.00004 -0.00008 0.00014 0.00006 1.89226 A42 1.96206 0.00005 -0.00057 0.00093 0.00038 1.96244 A43 1.90899 -0.00001 -0.00047 -0.00074 -0.00120 1.90779 A44 1.93648 0.00004 -0.00061 0.00068 0.00006 1.93654 A45 1.79884 -0.00000 0.00098 0.00005 0.00099 1.79984 A46 1.92871 -0.00002 0.00064 -0.00056 0.00009 1.92880 A47 1.92415 -0.00006 0.00013 -0.00045 -0.00031 1.92385 A48 1.84238 0.00004 0.00067 -0.00021 0.00046 1.84284 A49 1.90664 -0.00003 0.00066 -0.00040 0.00027 1.90690 A50 1.96782 -0.00002 -0.00068 -0.00008 -0.00075 1.96707 A51 1.88114 -0.00002 -0.00087 0.00026 -0.00060 1.88054 A52 1.97158 0.00007 -0.00059 0.00112 0.00053 1.97212 A53 1.89169 -0.00003 0.00079 -0.00070 0.00009 1.89178 A54 2.15862 0.00000 -0.00022 0.00024 0.00000 2.15863 A55 2.13469 -0.00011 -0.00009 -0.00028 -0.00037 2.13432 A56 1.98979 0.00010 0.00028 0.00008 0.00036 1.99015 A57 2.10488 -0.00006 0.00037 -0.00004 0.00033 2.10521 A58 2.19600 -0.00005 -0.00016 -0.00024 -0.00040 2.19560 A59 1.98230 0.00011 -0.00021 0.00029 0.00008 1.98238 A60 2.05813 0.00007 -0.00053 -0.00003 -0.00056 2.05757 A61 2.16125 0.00003 0.00033 0.00026 0.00060 2.16185 A62 2.06380 -0.00010 0.00020 -0.00024 -0.00004 2.06375 A63 2.17515 0.00001 -0.00008 -0.00000 -0.00008 2.17507 A64 1.99348 0.00010 -0.00044 0.00045 0.00000 1.99348 A65 2.11453 -0.00011 0.00052 -0.00043 0.00008 2.11461 D1 3.13067 0.00007 0.00735 0.00405 0.01139 -3.14112 D2 1.23181 -0.00002 0.00618 0.00353 0.00971 1.24152 D3 -0.97155 0.00007 0.00727 0.00400 0.01128 -0.96028 D4 -0.85786 0.00011 0.00968 0.00950 0.01918 -0.83869 D5 0.96923 0.00033 0.01107 0.01103 0.02209 0.99133 D6 -3.10120 0.00021 0.01037 0.01011 0.02048 -3.08072 D7 -2.74166 0.00039 0.01917 0.01700 0.03618 -2.70548 D8 1.71790 0.00029 0.01915 0.01694 0.03609 1.75399 D9 -0.48629 0.00031 0.01866 0.01690 0.03556 -0.45073 D10 3.03944 -0.00005 -0.00652 -0.00495 -0.01147 3.02797 D11 0.95543 -0.00003 -0.00470 -0.00502 -0.00972 0.94571 D12 -1.14172 -0.00005 -0.00460 -0.00507 -0.00967 -1.15139 D13 -1.52084 0.00011 0.00540 0.01497 0.02035 -1.50048 D14 2.77530 0.00010 0.00481 0.01483 0.01965 2.79496 D15 0.64888 0.00015 0.00536 0.01545 0.02080 0.66968 D16 -2.19105 -0.00007 0.00534 -0.00177 0.00357 -2.18748 D17 0.02781 -0.00009 0.00417 -0.00309 0.00108 0.02889 D18 2.12025 -0.00008 0.00611 -0.00281 0.00330 2.12355 D19 2.35467 0.00003 -0.00799 0.00348 -0.00451 2.35015 D20 0.20651 0.00007 -0.00940 0.00411 -0.00530 0.20120 D21 -1.83836 0.00006 -0.00953 0.00389 -0.00565 -1.84401 D22 1.14811 -0.00001 -0.00449 0.00324 -0.00125 1.14687 D23 -0.99004 0.00010 -0.00471 0.00437 -0.00033 -0.99037 D24 -3.10664 0.00007 -0.00537 0.00473 -0.00065 -3.10729 D25 -1.87431 -0.00006 -0.00862 -0.00176 -0.01038 -1.88469 D26 2.27072 0.00005 -0.00884 -0.00063 -0.00947 2.26125 D27 0.15412 0.00002 -0.00950 -0.00027 -0.00978 0.14434 D28 0.08017 -0.00003 -0.00289 -0.00375 -0.00664 0.07353 D29 -3.07496 0.00000 -0.00648 -0.00103 -0.00750 -3.08246 D30 3.10103 0.00003 0.00129 0.00135 0.00264 3.10367 D31 -0.05410 0.00006 -0.00230 0.00408 0.00178 -0.05232 D32 3.07154 -0.00000 0.00590 0.00208 0.00798 3.07952 D33 -0.07806 0.00002 0.00569 0.00375 0.00944 -0.06862 D34 0.05063 -0.00005 0.00168 -0.00292 -0.00125 0.04939 D35 -3.09897 -0.00002 0.00147 -0.00125 0.00022 -3.09875 D36 -3.12181 0.00000 -0.00236 0.00055 -0.00181 -3.12362 D37 0.03312 -0.00002 0.00118 -0.00214 -0.00096 0.03215 D38 -0.00216 -0.00001 -0.00230 0.00005 -0.00225 -0.00441 D39 -3.13042 -0.00003 0.00124 -0.00264 -0.00140 -3.13183 D40 3.13356 0.00003 -0.00033 0.00205 0.00172 3.13528 D41 -0.00340 -0.00003 0.00064 -0.00112 -0.00048 -0.00388 D42 0.01413 0.00005 -0.00038 0.00256 0.00217 0.01630 D43 -3.12284 -0.00002 0.00059 -0.00062 -0.00003 -3.12287 D44 1.19342 0.00003 -0.00012 0.00487 0.00476 1.19818 D45 -2.99828 0.00004 0.00164 0.00358 0.00521 -2.99308 D46 -0.88834 0.00003 0.00116 0.00419 0.00535 -0.88300 D47 -3.01691 0.00001 -0.00092 0.00464 0.00373 -3.01318 D48 -0.92543 0.00002 0.00084 0.00335 0.00418 -0.92125 D49 1.18451 0.00001 0.00036 0.00396 0.00432 1.18883 D50 -0.90622 0.00001 -0.00024 0.00465 0.00442 -0.90179 D51 1.18527 0.00002 0.00152 0.00336 0.00487 1.19014 D52 -2.98798 0.00001 0.00104 0.00397 0.00501 -2.98297 D53 1.03439 0.00003 0.00059 0.00171 0.00230 1.03669 D54 -2.11216 0.00000 0.00086 -0.00012 0.00074 -2.11142 D55 -1.02556 0.00000 0.00067 0.00144 0.00210 -1.02345 D56 2.11109 -0.00002 0.00093 -0.00040 0.00054 2.11162 D57 -3.13710 0.00001 0.00074 0.00152 0.00226 -3.13484 D58 -0.00046 -0.00001 0.00101 -0.00031 0.00070 0.00023 D59 -0.25129 0.00009 0.00280 0.00088 0.00367 -0.24762 D60 1.76729 0.00007 0.00246 0.00088 0.00334 1.77063 D61 -2.41154 -0.00001 0.00348 -0.00033 0.00315 -2.40839 D62 1.90977 0.00002 0.00321 0.00015 0.00335 1.91312 D63 -2.35484 0.00000 0.00287 0.00015 0.00302 -2.35181 D64 -0.25047 -0.00008 0.00389 -0.00106 0.00283 -0.24764 D65 -2.32324 0.00004 0.00243 -0.00010 0.00233 -2.32091 D66 -0.30466 0.00002 0.00209 -0.00009 0.00200 -0.30266 D67 1.79970 -0.00006 0.00312 -0.00131 0.00181 1.80151 D68 -2.40144 -0.00003 0.01085 -0.00293 0.00793 -2.39351 D69 -0.34792 -0.00001 0.01060 -0.00333 0.00728 -0.34065 D70 1.70774 -0.00009 0.01158 -0.00408 0.00750 1.71524 D71 1.76796 0.00010 0.00961 -0.00154 0.00807 1.77603 D72 -2.46171 0.00011 0.00936 -0.00194 0.00742 -2.45429 D73 -0.40605 0.00003 0.01034 -0.00269 0.00765 -0.39841 D74 -0.35293 0.00004 0.01064 -0.00227 0.00837 -0.34456 D75 1.70059 0.00005 0.01039 -0.00267 0.00772 1.70830 D76 -2.52694 -0.00003 0.01137 -0.00342 0.00794 -2.51899 D77 2.44549 0.00001 -0.00837 0.00237 -0.00601 2.43948 D78 0.40952 0.00004 -0.00906 0.00280 -0.00626 0.40327 D79 -1.67984 0.00005 -0.00910 0.00282 -0.00629 -1.68613 D80 0.35498 -0.00004 -0.00802 0.00161 -0.00642 0.34856 D81 -1.68098 -0.00001 -0.00871 0.00204 -0.00667 -1.68765 D82 2.51284 0.00000 -0.00876 0.00206 -0.00670 2.50614 D83 -1.70388 0.00002 -0.00935 0.00243 -0.00692 -1.71080 D84 2.54334 0.00005 -0.01004 0.00287 -0.00717 2.53617 D85 0.45398 0.00006 -0.01009 0.00288 -0.00720 0.44678 D86 -0.00565 -0.00004 -0.00009 -0.00259 -0.00268 -0.00833 D87 3.14061 -0.00002 -0.00035 -0.00086 -0.00121 3.13940 D88 3.13103 0.00002 -0.00113 0.00079 -0.00034 3.13068 D89 -0.00590 0.00005 -0.00138 0.00251 0.00113 -0.00477 D90 3.12905 0.00001 0.00006 0.00118 0.00124 3.13028 D91 -0.00401 -0.00001 0.00029 -0.00061 -0.00032 -0.00433 D92 -0.01751 -0.00001 0.00033 -0.00066 -0.00033 -0.01785 D93 3.13261 -0.00004 0.00056 -0.00245 -0.00189 3.13072 Item Value Threshold Converged? Maximum Force 0.000388 0.002500 YES RMS Force 0.000099 0.001667 YES Maximum Displacement 0.079603 0.010000 NO RMS Displacement 0.014186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604118 0.000000 3 O 1.607854 2.470157 0.000000 4 O 1.625856 2.492952 2.584427 0.000000 5 O 5.820969 4.529764 6.871532 6.507957 0.000000 6 O 4.430236 2.900977 5.085979 4.636542 3.553425 7 O 1.474636 2.654332 2.583281 2.607570 5.984377 8 O 5.472702 4.478359 6.663228 4.969014 4.309112 9 O 8.722955 7.917107 9.436055 7.679855 8.517348 10 N 6.268425 4.950154 7.026104 5.939332 4.761630 11 N 6.917162 6.004095 7.839311 6.064942 6.328775 12 C 2.630568 1.446066 3.854453 3.113658 3.408870 13 C 9.181103 8.072344 9.554004 8.501049 8.488768 14 C 5.772846 4.267978 6.488157 5.838117 3.590018 15 C 3.920216 2.405777 4.829898 4.453360 2.472251 16 C 5.164654 3.800290 6.261169 5.567189 1.423770 17 C 6.240477 4.758287 7.170857 6.467904 2.412031 18 C 6.045141 4.955609 7.025790 5.466448 4.970242 19 C 7.869823 6.927448 8.594676 6.984724 7.376832 20 C 7.976475 6.848437 8.521474 7.313757 7.165610 21 C 7.224181 5.935640 7.772198 6.809398 5.984946 22 H 2.170757 2.558553 0.972340 2.756402 6.986832 23 H 2.158844 3.323418 3.083078 0.972277 7.149573 24 H 5.602449 4.512767 6.763192 6.345489 0.968882 25 H 7.049867 6.317230 8.082301 6.055246 6.731715 26 H 2.825621 2.076440 4.196907 3.529522 3.213444 27 H 2.930531 2.087255 4.252415 2.804516 3.977485 28 H 10.085729 8.971059 10.544369 9.364080 9.038503 29 H 9.215811 8.247432 9.490761 8.412855 9.183573 30 H 9.375883 8.175026 9.630471 8.856393 8.484868 31 H 6.451087 4.902890 6.955258 6.602533 4.179712 32 H 4.090664 2.577145 4.762219 4.957388 2.487780 33 H 5.157741 4.011138 6.447151 5.339885 2.082167 34 H 6.860371 5.319292 7.668220 7.271976 2.403332 35 H 6.978349 5.583376 8.015384 7.030878 3.004266 36 H 7.545589 6.163654 7.935528 7.313464 6.087460 6 7 8 9 10 6 O 0.000000 7 O 5.438974 0.000000 8 O 3.027515 6.184540 0.000000 9 O 6.119045 9.809085 4.567607 0.000000 10 N 2.371414 7.296631 2.309317 4.054562 0.000000 11 N 4.219421 7.883053 2.283859 2.285402 2.329100 12 C 2.412459 3.245239 3.359206 7.354398 4.219322 13 C 5.748270 10.443779 5.594555 2.899755 3.816618 14 C 1.408906 6.713131 2.815695 5.533477 1.480950 15 C 1.436598 4.599367 3.258816 7.158061 3.446553 16 C 2.408918 5.591321 2.957045 7.159933 3.464271 17 C 2.382252 6.888977 2.961161 6.400741 2.556336 18 C 2.991420 6.959998 1.223621 3.593259 1.394148 19 C 4.946062 8.965265 3.613103 1.221026 2.836286 20 C 4.516680 9.163877 4.093182 2.392223 2.425387 21 C 3.350079 8.380203 3.553087 3.562777 1.387417 22 H 4.739119 3.415028 6.489707 8.893848 6.578551 23 H 5.539633 2.647094 5.553193 8.206429 6.742843 24 H 4.120649 5.537076 4.591099 9.008495 5.418302 25 H 4.893511 7.908846 2.468396 2.481851 3.235726 26 H 3.356983 2.899740 3.938686 8.204295 5.093111 27 H 2.607061 3.624761 2.594228 6.513280 3.832178 28 H 6.570368 11.299799 6.071894 2.895813 4.447961 29 H 6.203565 10.531353 6.053468 2.890853 4.452655 30 H 5.738103 10.666595 6.094129 3.972911 4.042151 31 H 2.043885 7.460252 3.854704 5.883806 2.038874 32 H 2.069591 4.681988 4.344021 8.108673 4.269812 33 H 2.986576 5.473784 2.389895 6.868232 3.624215 34 H 2.974162 7.469807 4.055094 7.240272 3.354216 35 H 3.244950 7.579477 2.793513 6.012785 2.637180 36 H 3.463850 8.731822 4.387898 4.496860 2.083105 11 12 13 14 15 11 N 0.000000 12 C 5.234203 0.000000 13 C 3.781265 7.724400 0.000000 14 C 3.704102 3.529905 4.990363 0.000000 15 C 5.047721 1.513882 7.082690 2.355786 0.000000 16 C 4.956612 2.553476 7.261056 2.446664 1.549441 17 C 4.396347 3.684199 6.140047 1.539586 2.413896 18 C 1.382551 4.059641 4.371404 2.483648 3.716111 19 C 1.407603 6.328498 2.540242 4.314693 6.011787 20 C 2.402279 6.364187 1.501777 3.752284 5.770487 21 C 2.667965 5.420498 2.518763 2.478001 4.625218 22 H 7.435426 3.969353 8.838916 6.114683 4.757960 23 H 6.644673 3.833969 9.254880 6.700557 5.260127 24 H 6.759943 3.366750 9.209218 4.343186 2.844561 25 H 1.014530 5.498118 4.593741 4.504629 5.536570 26 H 6.014187 1.097030 8.712495 4.336534 2.147615 27 H 4.401989 1.093336 7.214783 3.534153 2.151036 28 H 4.132908 8.508177 1.095934 5.673256 7.840823 29 H 4.123075 8.040227 1.095825 5.651660 7.561858 30 H 4.557966 7.904623 1.094294 4.960041 7.114303 31 H 4.365584 4.378438 4.767341 1.095254 3.093609 32 H 6.063517 2.146155 7.758513 2.978582 1.097957 33 H 4.597087 2.592803 7.404937 3.012772 2.186963 34 H 5.363676 4.370159 6.631414 2.163477 2.941043 35 H 4.060462 4.392626 6.005112 2.203822 3.325916 36 H 3.750568 5.770961 2.768457 2.580148 4.787787 16 17 18 19 20 16 C 0.000000 17 C 1.532324 0.000000 18 C 3.587083 3.094373 0.000000 19 C 6.023602 5.223835 2.515401 0.000000 20 C 5.884730 4.859948 2.869819 1.463378 0.000000 21 C 4.762054 3.677881 2.417851 2.416646 1.351567 22 H 6.258022 6.979510 6.685954 8.060567 7.898080 23 H 6.261867 7.241331 6.136368 7.603334 8.060810 24 H 1.957538 3.230062 5.428707 7.909978 7.833685 25 H 5.380269 5.023551 2.031849 2.067042 3.320837 26 H 2.739083 4.142293 4.829457 7.201856 7.314897 27 H 2.867287 3.803945 3.362540 5.567155 5.810244 28 H 7.842228 6.647913 4.870430 2.829772 2.150819 29 H 7.897990 6.906632 4.858403 2.823984 2.150395 30 H 7.349412 6.147391 4.887021 3.468130 2.156082 31 H 3.279923 2.182076 3.326952 4.675560 3.782686 32 H 2.163630 2.962260 4.733230 6.938798 6.542636 33 H 1.093166 2.168269 3.317341 5.820992 5.950205 34 H 2.137569 1.094765 4.108588 6.053160 5.496079 35 H 2.200901 1.090872 2.910614 4.909074 4.708402 36 H 5.009202 3.819751 3.356449 3.422048 2.126919 21 22 23 24 25 21 C 0.000000 22 H 7.185084 0.000000 23 H 7.634099 3.420095 0.000000 24 H 6.709039 7.009185 6.884118 0.000000 25 H 3.682387 7.756540 6.503105 7.042133 0.000000 26 H 6.365294 4.537369 4.046870 2.866471 6.171926 27 H 5.042432 4.291442 3.470332 3.951060 4.547784 28 H 3.238030 9.858623 10.081490 9.762708 4.838002 29 H 3.237702 8.732533 9.126035 9.855477 4.821046 30 H 2.655070 8.877635 9.673469 9.271330 5.456266 31 H 2.431496 6.488339 7.510529 5.030066 5.268234 32 H 5.316090 4.726684 5.770926 2.872937 6.603112 33 H 5.001064 6.510499 5.919426 2.214848 4.829584 34 H 4.242865 7.472904 8.074147 3.355200 6.047304 35 H 3.710452 7.832045 7.740748 3.714748 4.610445 36 H 1.085652 7.300245 8.196559 6.895918 4.764498 26 27 28 29 30 26 H 0.000000 27 H 1.792402 0.000000 28 H 9.448768 7.952527 0.000000 29 H 9.063474 7.476893 1.756610 0.000000 30 H 8.908332 7.534972 1.778678 1.778620 0.000000 31 H 5.200571 4.502098 5.477359 5.485452 4.503024 32 H 2.529683 3.052070 8.553762 8.249754 7.656536 33 H 2.631939 2.564210 7.919509 7.998650 7.648648 34 H 4.748015 4.686154 7.123249 7.461727 6.474737 35 H 4.783787 4.298229 6.348870 6.834672 6.127929 36 H 6.724001 5.580914 3.534515 3.532344 2.449152 31 32 33 34 35 31 H 0.000000 32 H 3.412455 0.000000 33 H 4.001438 3.010313 0.000000 34 H 2.308588 3.111322 2.988925 0.000000 35 H 2.836442 3.989888 2.379410 1.772590 0.000000 36 H 2.058297 5.278636 5.457834 4.121116 4.022401 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.884215 -1.279377 0.075093 2 8 0 -2.766670 -0.263255 0.615262 3 8 0 -4.358280 -1.955540 1.454681 4 8 0 -2.960800 -2.386800 -0.676124 5 8 0 -1.223240 3.877853 -0.378623 6 8 0 -0.119830 0.830282 1.077956 7 8 0 -4.993657 -0.755090 -0.742717 8 8 0 0.998559 0.433022 -1.707226 9 8 0 4.700137 -2.190126 -1.177653 10 7 0 2.107566 0.546565 0.315187 11 7 0 2.862192 -0.848567 -1.390349 12 6 0 -2.062057 0.574157 -0.329920 13 6 0 5.176133 -1.352716 1.557443 14 6 0 1.118941 1.478609 0.904362 15 6 0 -1.189136 1.544358 0.437257 16 6 0 -0.549507 2.626787 -0.468275 17 6 0 0.863838 2.770140 0.106115 18 6 0 1.913241 0.069469 -0.980292 19 6 0 3.949964 -1.373084 -0.667175 20 6 0 4.056423 -0.846601 0.694059 21 6 0 3.140112 0.058807 1.103137 22 1 0 -3.606586 -2.244138 1.999761 23 1 0 -3.478789 -2.834283 -1.366610 24 1 0 -1.962175 3.870967 -1.005249 25 1 0 2.740598 -1.199407 -2.334487 26 1 0 -2.797937 1.130251 -0.923817 27 1 0 -1.447295 -0.046361 -0.987498 28 1 0 6.148416 -1.139079 1.099082 29 1 0 5.117569 -2.440974 1.671883 30 1 0 5.150633 -0.895279 2.551214 31 1 0 1.537169 1.709126 1.890023 32 1 0 -1.789229 2.046654 1.207383 33 1 0 -0.503193 2.281035 -1.504288 34 1 0 0.860429 3.623631 0.791718 35 1 0 1.619402 2.947499 -0.660481 36 1 0 3.168438 0.472707 2.106394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4165235 0.1478400 0.1249862 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1968.0208846692 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84065144 A.U. after 10 cycles Convg = 0.6871D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000523648 RMS 0.000130395 Step number 14 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 9.52D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00225 0.00324 0.00361 0.00508 0.01312 Eigenvalues --- 0.01402 0.01643 0.02036 0.02128 0.02513 Eigenvalues --- 0.02553 0.02599 0.02639 0.02728 0.02817 Eigenvalues --- 0.02867 0.03024 0.03339 0.04188 0.04394 Eigenvalues --- 0.04894 0.05201 0.05280 0.05469 0.05515 Eigenvalues --- 0.05562 0.05782 0.05855 0.06024 0.06841 Eigenvalues --- 0.07129 0.07470 0.07635 0.07695 0.08577 Eigenvalues --- 0.09273 0.11616 0.12251 0.14111 0.14330 Eigenvalues --- 0.14485 0.14929 0.15982 0.15997 0.16000 Eigenvalues --- 0.16002 0.16014 0.16047 0.16076 0.16544 Eigenvalues --- 0.17158 0.20027 0.20559 0.21353 0.21518 Eigenvalues --- 0.21926 0.22211 0.23070 0.23987 0.24622 Eigenvalues --- 0.24955 0.25014 0.25205 0.25730 0.26088 Eigenvalues --- 0.27607 0.27928 0.28671 0.33554 0.33884 Eigenvalues --- 0.34109 0.34248 0.34455 0.34483 0.34493 Eigenvalues --- 0.34580 0.34667 0.35098 0.37077 0.37496 Eigenvalues --- 0.39111 0.40219 0.42127 0.44925 0.47092 Eigenvalues --- 0.49106 0.49734 0.51222 0.51640 0.55417 Eigenvalues --- 0.57109 0.60772 0.61561 0.64052 0.69391 Eigenvalues --- 0.77149 0.85024 0.93178 0.94105 0.98024 Eigenvalues --- 0.99664 1.029681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.340 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.84042 -1.05594 0.20486 -0.07947 0.14633 DIIS coeff's: -0.05621 Cosine: 0.954 > 0.500 Length: 1.178 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01123652 RMS(Int)= 0.00009706 Iteration 2 RMS(Cart)= 0.00011011 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03134 0.00052 -0.00007 0.00065 0.00058 3.03192 R2 3.03840 0.00031 -0.00088 0.00015 -0.00072 3.03768 R3 3.07242 0.00042 -0.00163 0.00020 -0.00143 3.07100 R4 2.78666 -0.00029 0.00045 -0.00013 0.00032 2.78698 R5 2.73267 -0.00006 -0.00037 -0.00008 -0.00045 2.73221 R6 1.83746 -0.00042 0.00023 -0.00031 -0.00008 1.83738 R7 1.83734 -0.00051 0.00007 -0.00037 -0.00031 1.83703 R8 2.69053 -0.00035 0.00012 -0.00051 -0.00039 2.69015 R9 1.83092 0.00005 0.00026 0.00010 0.00036 1.83128 R10 2.66245 0.00045 -0.00065 0.00042 -0.00024 2.66220 R11 2.71478 -0.00017 -0.00018 -0.00021 -0.00038 2.71440 R12 2.31231 0.00019 -0.00016 0.00016 0.00000 2.31231 R13 2.30740 0.00022 -0.00011 0.00015 0.00004 2.30745 R14 2.79859 -0.00024 0.00011 -0.00041 -0.00031 2.79828 R15 2.63456 -0.00011 -0.00041 -0.00013 -0.00054 2.63402 R16 2.62184 -0.00037 0.00013 -0.00043 -0.00029 2.62154 R17 2.61264 -0.00038 0.00054 -0.00028 0.00026 2.61290 R18 2.65998 -0.00029 0.00010 -0.00027 -0.00017 2.65981 R19 1.91718 -0.00032 -0.00011 -0.00021 -0.00032 1.91686 R20 2.86082 0.00021 -0.00058 0.00062 0.00004 2.86086 R21 2.07309 -0.00001 0.00017 -0.00010 0.00007 2.07316 R22 2.06611 0.00003 0.00007 0.00009 0.00015 2.06626 R23 2.83795 -0.00015 -0.00008 -0.00022 -0.00030 2.83765 R24 2.07101 -0.00000 -0.00006 0.00003 -0.00003 2.07099 R25 2.07081 0.00000 -0.00003 -0.00002 -0.00004 2.07077 R26 2.06792 0.00002 0.00002 0.00004 0.00006 2.06797 R27 2.90940 -0.00007 0.00039 0.00020 0.00057 2.90997 R28 2.06973 -0.00004 0.00014 -0.00011 0.00002 2.06975 R29 2.92802 0.00001 -0.00097 0.00040 -0.00054 2.92748 R30 2.07484 0.00003 0.00032 -0.00003 0.00029 2.07513 R31 2.89567 -0.00009 0.00015 -0.00072 -0.00056 2.89511 R32 2.06578 0.00007 -0.00024 0.00029 0.00004 2.06583 R33 2.06881 0.00015 -0.00001 0.00020 0.00019 2.06899 R34 2.06145 0.00002 0.00025 -0.00002 0.00023 2.06168 R35 2.76538 -0.00043 0.00062 -0.00048 0.00014 2.76552 R36 2.55409 0.00013 -0.00015 0.00015 -0.00000 2.55409 R37 2.05159 -0.00024 -0.00011 -0.00017 -0.00028 2.05131 A1 1.75470 -0.00000 -0.00069 -0.00057 -0.00126 1.75343 A2 1.76335 0.00013 0.00177 0.00091 0.00268 1.76603 A3 2.07793 -0.00004 -0.00075 -0.00004 -0.00079 2.07715 A4 1.85195 -0.00010 0.00075 -0.00038 0.00037 1.85232 A5 1.98618 0.00004 0.00070 0.00052 0.00122 1.98740 A6 1.99679 -0.00003 -0.00148 -0.00046 -0.00194 1.99485 A7 2.07852 -0.00030 0.00055 -0.00094 -0.00040 2.07812 A8 1.95830 -0.00007 0.00160 -0.00036 0.00124 1.95954 A9 1.91669 -0.00007 0.00041 -0.00084 -0.00044 1.91625 A10 1.89012 -0.00001 -0.00066 0.00022 -0.00044 1.88968 A11 1.95063 -0.00012 0.00042 -0.00086 -0.00044 1.95019 A12 2.08519 -0.00007 -0.00024 -0.00008 -0.00033 2.08486 A13 2.08533 0.00007 0.00062 -0.00003 0.00058 2.08591 A14 2.10733 -0.00000 0.00025 0.00014 0.00038 2.10771 A15 2.24654 -0.00000 -0.00038 0.00006 -0.00032 2.24622 A16 2.00797 0.00001 0.00006 -0.00002 0.00003 2.00800 A17 2.02848 -0.00001 0.00031 -0.00003 0.00028 2.02876 A18 1.89743 0.00010 0.00021 0.00021 0.00043 1.89786 A19 1.89710 -0.00009 -0.00008 0.00013 0.00006 1.89716 A20 1.91605 0.00008 -0.00054 0.00036 -0.00018 1.91586 A21 1.91375 0.00015 -0.00067 0.00115 0.00048 1.91423 A22 1.92228 -0.00023 0.00084 -0.00142 -0.00059 1.92170 A23 1.91693 0.00001 0.00022 -0.00040 -0.00019 1.91675 A24 1.93406 -0.00001 0.00009 -0.00010 -0.00001 1.93405 A25 1.93358 0.00003 -0.00018 0.00012 -0.00006 1.93352 A26 1.94319 0.00002 0.00005 0.00011 0.00015 1.94334 A27 1.85947 -0.00000 0.00026 -0.00007 0.00019 1.85966 A28 1.89548 -0.00002 -0.00015 -0.00002 -0.00017 1.89530 A29 1.89552 -0.00003 -0.00007 -0.00005 -0.00011 1.89541 A30 1.92448 -0.00018 -0.00009 -0.00107 -0.00115 1.92333 A31 1.87991 -0.00001 -0.00008 0.00025 0.00014 1.88006 A32 1.89833 0.00009 0.00074 -0.00005 0.00069 1.89902 A33 2.01783 0.00022 -0.00164 0.00149 -0.00013 2.01770 A34 1.80861 0.00000 0.00036 -0.00016 0.00019 1.80880 A35 1.93191 -0.00011 0.00086 -0.00055 0.00032 1.93223 A36 1.91415 -0.00002 -0.00085 0.00004 -0.00082 1.91333 A37 1.87614 0.00008 -0.00068 0.00072 0.00006 1.87620 A38 1.89800 -0.00005 0.00115 -0.00122 -0.00008 1.89792 A39 1.97097 -0.00007 0.00097 -0.00061 0.00034 1.97131 A40 1.91080 0.00007 -0.00061 0.00069 0.00008 1.91088 A41 1.89226 -0.00001 0.00007 0.00034 0.00041 1.89267 A42 1.96244 0.00006 0.00077 0.00092 0.00167 1.96412 A43 1.90779 -0.00008 -0.00075 -0.00042 -0.00118 1.90661 A44 1.93654 0.00001 0.00051 -0.00021 0.00031 1.93685 A45 1.79984 0.00004 0.00029 -0.00048 -0.00017 1.79967 A46 1.92880 -0.00003 -0.00026 0.00022 -0.00005 1.92875 A47 1.92385 -0.00000 -0.00063 -0.00006 -0.00069 1.92315 A48 1.84284 0.00001 -0.00008 0.00023 0.00013 1.84297 A49 1.90690 -0.00003 0.00028 -0.00047 -0.00019 1.90672 A50 1.96707 0.00003 -0.00050 0.00076 0.00026 1.96732 A51 1.88054 0.00006 -0.00019 0.00020 0.00001 1.88055 A52 1.97212 -0.00001 0.00064 -0.00024 0.00040 1.97251 A53 1.89178 -0.00005 -0.00012 -0.00049 -0.00061 1.89117 A54 2.15863 0.00001 0.00012 -0.00013 -0.00001 2.15862 A55 2.13432 -0.00003 -0.00029 0.00025 -0.00004 2.13427 A56 1.99015 0.00002 0.00015 -0.00011 0.00004 1.99019 A57 2.10521 -0.00011 0.00019 -0.00020 -0.00001 2.10520 A58 2.19560 -0.00000 -0.00035 0.00009 -0.00026 2.19533 A59 1.98238 0.00011 0.00017 0.00010 0.00027 1.98264 A60 2.05757 0.00013 -0.00031 0.00030 -0.00002 2.05755 A61 2.16185 -0.00005 0.00042 -0.00022 0.00020 2.16205 A62 2.06375 -0.00009 -0.00011 -0.00008 -0.00019 2.06357 A63 2.17507 -0.00004 -0.00003 -0.00006 -0.00009 2.17499 A64 1.99348 0.00011 0.00013 0.00021 0.00034 1.99382 A65 2.11461 -0.00007 -0.00010 -0.00015 -0.00025 2.11436 D1 -3.14112 -0.00008 0.00599 0.00141 0.00741 -3.13372 D2 1.24152 -0.00000 0.00493 0.00173 0.00666 1.24818 D3 -0.96028 -0.00005 0.00588 0.00161 0.00749 -0.95279 D4 -0.83869 0.00012 0.01205 0.00725 0.01930 -0.81939 D5 0.99133 0.00023 0.01391 0.00792 0.02184 1.01316 D6 -3.08072 0.00015 0.01306 0.00739 0.02045 -3.06027 D7 -2.70548 0.00020 0.02225 0.01112 0.03337 -2.67211 D8 1.75399 0.00018 0.02218 0.01152 0.03369 1.78768 D9 -0.45073 0.00023 0.02171 0.01146 0.03316 -0.41757 D10 3.02797 0.00009 -0.00660 -0.00246 -0.00906 3.01892 D11 0.94571 -0.00009 -0.00588 -0.00404 -0.00992 0.93579 D12 -1.15139 -0.00009 -0.00577 -0.00384 -0.00962 -1.16100 D13 -1.50048 0.00010 0.01921 0.00846 0.02768 -1.47281 D14 2.79496 0.00006 0.01887 0.00878 0.02765 2.82260 D15 0.66968 0.00011 0.01983 0.00927 0.02910 0.69879 D16 -2.18748 -0.00017 -0.00411 -0.00159 -0.00569 -2.19318 D17 0.02889 -0.00003 -0.00629 -0.00025 -0.00654 0.02235 D18 2.12355 -0.00012 -0.00488 -0.00080 -0.00569 2.11786 D19 2.35015 -0.00003 0.00581 0.00018 0.00599 2.35614 D20 0.20120 0.00002 0.00557 0.00045 0.00603 0.20723 D21 -1.84401 0.00002 0.00525 0.00030 0.00555 -1.83845 D22 1.14687 0.00006 0.00166 0.00114 0.00279 1.14966 D23 -0.99037 0.00006 0.00305 0.00056 0.00362 -0.98676 D24 -3.10729 0.00007 0.00265 0.00051 0.00316 -3.10413 D25 -1.88469 0.00005 -0.00472 0.00085 -0.00388 -1.88857 D26 2.26125 0.00006 -0.00333 0.00027 -0.00305 2.25821 D27 0.14434 0.00007 -0.00373 0.00022 -0.00350 0.14084 D28 0.07353 -0.00000 -0.00325 -0.00026 -0.00351 0.07002 D29 -3.08246 0.00006 -0.00533 0.00068 -0.00465 -3.08711 D30 3.10367 0.00001 0.00323 0.00002 0.00325 3.10692 D31 -0.05232 0.00007 0.00116 0.00096 0.00212 -0.05021 D32 3.07952 -0.00006 0.00533 -0.00067 0.00466 3.08418 D33 -0.06862 -0.00004 0.00636 -0.00053 0.00583 -0.06280 D34 0.04939 -0.00006 -0.00110 -0.00095 -0.00205 0.04734 D35 -3.09875 -0.00004 -0.00007 -0.00081 -0.00088 -3.09963 D36 -3.12362 0.00001 -0.00210 -0.00071 -0.00281 -3.12643 D37 0.03215 -0.00006 -0.00006 -0.00163 -0.00169 0.03046 D38 -0.00441 0.00002 -0.00295 -0.00025 -0.00320 -0.00761 D39 -3.13183 -0.00005 -0.00091 -0.00117 -0.00208 -3.13391 D40 3.13528 -0.00002 0.00081 -0.00240 -0.00159 3.13370 D41 -0.00388 0.00002 -0.00108 0.00196 0.00088 -0.00300 D42 0.01630 -0.00003 0.00167 -0.00286 -0.00119 0.01511 D43 -3.12287 0.00001 -0.00021 0.00149 0.00128 -3.12159 D44 1.19818 -0.00004 0.00207 -0.00374 -0.00168 1.19650 D45 -2.99308 0.00001 0.00125 -0.00320 -0.00194 -2.99502 D46 -0.88300 -0.00001 0.00155 -0.00269 -0.00114 -0.88413 D47 -3.01318 -0.00000 0.00172 -0.00279 -0.00108 -3.01426 D48 -0.92125 0.00004 0.00090 -0.00225 -0.00134 -0.92259 D49 1.18883 0.00003 0.00120 -0.00174 -0.00053 1.18830 D50 -0.90179 -0.00005 0.00209 -0.00345 -0.00137 -0.90316 D51 1.19014 -0.00000 0.00127 -0.00291 -0.00163 1.18851 D52 -2.98297 -0.00002 0.00158 -0.00240 -0.00082 -2.98379 D53 1.03669 0.00001 0.00154 -0.00025 0.00129 1.03798 D54 -2.11142 0.00000 0.00034 0.00019 0.00053 -2.11089 D55 -1.02345 -0.00000 0.00127 -0.00017 0.00110 -1.02236 D56 2.11162 -0.00001 0.00007 0.00026 0.00033 2.11196 D57 -3.13484 -0.00000 0.00145 -0.00027 0.00117 -3.13367 D58 0.00023 -0.00001 0.00024 0.00016 0.00041 0.00064 D59 -0.24762 0.00002 0.00452 -0.00012 0.00440 -0.24322 D60 1.77063 0.00008 0.00438 0.00001 0.00439 1.77501 D61 -2.40839 0.00001 0.00410 -0.00044 0.00366 -2.40473 D62 1.91312 -0.00008 0.00318 -0.00028 0.00291 1.91603 D63 -2.35181 -0.00002 0.00305 -0.00015 0.00290 -2.34892 D64 -0.24764 -0.00009 0.00276 -0.00060 0.00217 -0.24547 D65 -2.32091 -0.00001 0.00318 0.00011 0.00330 -2.31761 D66 -0.30266 0.00005 0.00305 0.00024 0.00329 -0.29938 D67 1.80151 -0.00002 0.00276 -0.00021 0.00256 1.80407 D68 -2.39351 0.00001 -0.00210 -0.00017 -0.00227 -2.39578 D69 -0.34065 -0.00003 -0.00245 -0.00051 -0.00296 -0.34361 D70 1.71524 -0.00002 -0.00314 -0.00074 -0.00388 1.71136 D71 1.77603 0.00002 -0.00117 -0.00033 -0.00150 1.77453 D72 -2.45429 -0.00002 -0.00152 -0.00067 -0.00219 -2.45649 D73 -0.39841 -0.00001 -0.00222 -0.00090 -0.00311 -0.40152 D74 -0.34456 -0.00001 -0.00108 -0.00104 -0.00212 -0.34667 D75 1.70830 -0.00005 -0.00143 -0.00138 -0.00281 1.70550 D76 -2.51899 -0.00004 -0.00212 -0.00161 -0.00373 -2.52272 D77 2.43948 0.00005 -0.00041 0.00082 0.00041 2.43989 D78 0.40327 0.00005 -0.00060 0.00115 0.00056 0.40382 D79 -1.68613 0.00009 -0.00071 0.00177 0.00107 -1.68506 D80 0.34856 -0.00000 -0.00110 0.00021 -0.00089 0.34768 D81 -1.68765 0.00000 -0.00129 0.00054 -0.00074 -1.68839 D82 2.50614 0.00003 -0.00140 0.00116 -0.00023 2.50591 D83 -1.71080 0.00001 -0.00067 0.00024 -0.00042 -1.71122 D84 2.53617 0.00001 -0.00086 0.00058 -0.00028 2.53590 D85 0.44678 0.00004 -0.00097 0.00120 0.00023 0.44701 D86 -0.00833 0.00004 -0.00200 0.00341 0.00141 -0.00692 D87 3.13940 0.00005 -0.00087 0.00299 0.00213 3.14153 D88 3.13068 -0.00000 0.00001 -0.00122 -0.00121 3.12948 D89 -0.00477 0.00000 0.00114 -0.00163 -0.00049 -0.00526 D90 3.13028 0.00002 0.00105 0.00085 0.00191 3.13219 D91 -0.00433 0.00000 -0.00004 0.00071 0.00067 -0.00367 D92 -0.01785 0.00001 -0.00015 0.00129 0.00114 -0.01670 D93 3.13072 -0.00000 -0.00125 0.00115 -0.00010 3.13062 Item Value Threshold Converged? Maximum Force 0.000524 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.074619 0.010000 NO RMS Displacement 0.011200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604425 0.000000 3 O 1.607471 2.468802 0.000000 4 O 1.625101 2.495349 2.583873 0.000000 5 O 5.818636 4.531667 6.867808 6.514222 0.000000 6 O 4.431830 2.899361 5.086724 4.649611 3.554668 7 O 1.474805 2.654131 2.584120 2.605436 5.973703 8 O 5.488653 4.486552 6.677032 4.997137 4.309873 9 O 8.749362 7.928475 9.462635 7.723340 8.516349 10 N 6.277579 4.951794 7.033161 5.964180 4.761824 11 N 6.939580 6.014279 7.860590 6.103452 6.328584 12 C 2.630329 1.445826 3.852880 3.120356 3.409300 13 C 9.199481 8.078531 9.572131 8.537569 8.487222 14 C 5.776197 4.267237 6.489610 5.855877 3.589452 15 C 3.919931 2.405969 4.828058 4.462803 2.473220 16 C 5.163801 3.800395 6.258774 5.576507 1.423563 17 C 6.241330 4.757884 7.169977 6.481670 2.410614 18 C 6.061159 4.962417 7.039908 5.497367 4.970519 19 C 7.893462 6.937666 8.617970 7.025783 7.375724 20 C 7.994943 6.855287 8.539263 7.350067 7.164423 21 C 7.236414 5.938819 7.782918 6.838847 5.984018 22 H 2.171202 2.549846 0.972298 2.766355 6.976390 23 H 2.157745 3.318793 3.097292 0.972116 7.133171 24 H 5.581788 4.497163 6.738712 6.336089 0.969072 25 H 7.074675 6.328765 8.106017 6.094981 6.731732 26 H 2.821123 2.076301 4.191394 3.530023 3.214390 27 H 2.934366 2.086979 4.255280 2.816701 3.976198 28 H 10.104863 8.977399 10.563018 9.402332 9.035076 29 H 9.237617 8.255827 9.513487 8.451646 9.183497 30 H 9.389943 8.178439 9.643660 8.888541 8.483638 31 H 6.452090 4.900028 6.954109 6.619174 4.177718 32 H 4.088532 2.578121 4.757796 4.964035 2.490292 33 H 5.158380 4.011554 6.446351 5.349252 2.082221 34 H 6.860030 5.319296 7.666084 7.284675 2.401658 35 H 6.980454 5.583279 8.015782 7.046037 3.002728 36 H 7.553156 6.163657 7.941145 7.338225 6.086595 6 7 8 9 10 6 O 0.000000 7 O 5.435709 0.000000 8 O 3.026634 6.198313 0.000000 9 O 6.120528 9.834978 4.567653 0.000000 10 N 2.370225 7.302027 2.309056 4.054217 0.000000 11 N 4.220242 7.903981 2.283952 2.285331 2.329003 12 C 2.411620 3.241141 3.369537 7.366494 4.223917 13 C 5.750170 10.459395 5.594407 2.899443 3.816378 14 C 1.408778 6.711014 2.814792 5.533226 1.480787 15 C 1.436397 4.593296 3.263094 7.162646 3.447609 16 C 2.408580 5.583793 2.958671 7.161103 3.465731 17 C 2.382526 6.883138 2.958200 6.397560 2.556353 18 C 2.990889 6.973449 1.223621 3.593214 1.393863 19 C 4.947618 8.987183 3.613004 1.221047 2.835894 20 C 4.518386 9.179408 4.093196 2.392148 2.425192 21 C 3.350926 8.388568 3.552943 3.562661 1.387261 22 H 4.734261 3.415640 6.501656 8.922345 6.582623 23 H 5.541484 2.637233 5.563888 8.248616 6.757261 24 H 4.111990 5.508392 4.598920 9.014681 5.420438 25 H 4.893807 7.933579 2.468461 2.481945 3.235448 26 H 3.356635 2.890141 3.951282 8.217898 5.098843 27 H 2.606141 3.625553 2.605880 6.528548 3.839181 28 H 6.571488 11.316114 6.071811 2.896804 4.447980 29 H 6.206542 10.551327 6.053133 2.889224 4.451964 30 H 5.739858 10.677316 6.094189 3.972675 4.042230 31 H 2.044274 7.455195 3.853902 5.883833 2.038890 32 H 2.069474 4.673651 4.347822 8.111307 4.268379 33 H 2.984439 5.469244 2.391610 6.869909 3.626004 34 H 2.976374 7.461589 4.052133 7.235274 3.353347 35 H 3.244375 7.575408 2.787725 6.006818 2.637261 36 H 3.464577 8.734931 4.387714 4.496510 2.083077 11 12 13 14 15 11 N 0.000000 12 C 5.245770 0.000000 13 C 3.781212 7.732297 0.000000 14 C 3.703859 3.531125 4.990590 0.000000 15 C 5.052334 1.513903 7.085174 2.355160 0.000000 16 C 4.958136 2.553542 7.261801 2.446789 1.549153 17 C 4.393451 3.684618 6.138385 1.539891 2.413280 18 C 1.382686 4.068738 4.371227 2.483024 3.719598 19 C 1.407511 6.339737 2.540155 4.314429 6.016024 20 C 2.402472 6.372747 1.501619 3.752389 5.773428 21 C 2.668109 5.426125 2.518754 2.478141 4.626667 22 H 7.457029 3.963308 8.856964 6.111074 4.749511 23 H 6.674639 3.822861 9.291934 6.705719 5.253320 24 H 6.766794 3.353652 9.210344 4.340373 2.832673 25 H 1.014361 5.510666 4.593603 4.504097 5.541523 26 H 6.027347 1.097070 8.720888 4.338290 2.148015 27 H 4.416433 1.093418 7.226375 3.536916 2.150693 28 H 4.133428 8.516187 1.095919 5.672585 7.842513 29 H 4.122277 8.049650 1.095804 5.652549 7.565885 30 H 4.558133 7.910430 1.094323 4.960671 7.115803 31 H 4.365572 4.377769 4.767942 1.095267 3.091283 32 H 6.066604 2.146347 7.757714 2.975606 1.098110 33 H 4.598947 2.593588 7.406266 3.012667 2.186692 34 H 5.359633 4.370398 6.627817 2.163681 2.940924 35 H 4.054631 4.393669 6.002347 2.204367 3.325544 36 H 3.750575 5.773916 2.768272 2.580706 4.787806 16 17 18 19 20 16 C 0.000000 17 C 1.532029 0.000000 18 C 3.588687 3.092119 0.000000 19 C 6.024619 5.220684 2.515249 0.000000 20 C 5.885685 4.857982 2.869811 1.463450 0.000000 21 C 4.762913 3.677031 2.417728 2.416573 1.351567 22 H 6.250033 6.973165 6.698623 8.084771 7.915472 23 H 6.250094 7.236955 6.154653 7.640436 8.093985 24 H 1.957198 3.232603 5.434529 7.914969 7.835930 25 H 5.381790 5.020291 2.031857 2.066997 3.320926 26 H 2.740337 4.143556 4.840122 7.214242 7.324104 27 H 2.866240 3.804451 3.374020 5.581686 5.822292 28 H 7.841959 6.644778 4.870599 2.830170 2.150664 29 H 7.899562 6.905540 4.857747 2.823374 2.150199 30 H 7.350318 6.147004 4.887065 3.468171 2.156075 31 H 3.279046 2.182584 3.326505 4.675558 3.783031 32 H 2.163796 2.960579 4.735199 6.940896 6.542644 33 H 1.093189 2.167523 3.319268 5.822458 5.951698 34 H 2.137393 1.094865 4.105715 6.048335 5.492327 35 H 2.201008 1.090994 2.906253 4.903238 4.704977 36 H 5.009944 3.820352 3.356267 3.421790 2.126649 21 22 23 24 25 21 C 0.000000 22 H 7.193586 0.000000 23 H 7.657683 3.448356 0.000000 24 H 6.709542 6.979030 6.851111 0.000000 25 H 3.682350 7.781247 6.533987 7.050902 0.000000 26 H 6.371466 4.527852 4.025538 2.853406 6.186743 27 H 5.051277 4.292916 3.462794 3.941519 4.562765 28 H 3.237830 9.877269 10.119259 9.764758 4.838792 29 H 3.237727 8.756460 9.168889 9.856609 4.819881 30 H 2.655297 8.889581 9.706469 9.270893 5.456292 31 H 2.431859 6.481472 7.517327 5.024177 5.267941 32 H 5.314353 4.713131 5.763601 2.857047 6.607167 33 H 5.002408 6.505512 5.905205 2.222422 4.831421 34 H 4.240566 7.464212 8.069161 3.356000 6.043003 35 H 3.709258 7.827942 7.736443 3.724011 4.603928 36 H 1.085505 7.302358 8.216609 6.894035 4.764318 26 27 28 29 30 26 H 0.000000 27 H 1.792384 0.000000 28 H 9.457422 7.964697 0.000000 29 H 9.073384 7.489487 1.756704 0.000000 30 H 8.914436 7.544578 1.778579 1.778555 0.000000 31 H 5.199891 4.503983 5.476682 5.487081 4.504063 32 H 2.530063 3.052084 8.551741 8.251226 7.654274 33 H 2.635418 2.562652 7.920462 8.000168 7.650180 34 H 4.748422 4.686611 7.117258 7.459382 6.472598 35 H 4.786260 4.299091 6.344760 6.831696 6.127360 36 H 6.727260 5.587183 3.533890 3.532451 2.449248 31 32 33 34 35 31 H 0.000000 32 H 3.406435 0.000000 33 H 4.000864 3.011218 0.000000 34 H 2.308614 3.109782 2.988386 0.000000 35 H 2.838077 3.988751 2.378920 1.772379 0.000000 36 H 2.059258 5.274870 5.459060 4.120481 4.023685 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.895147 -1.274123 0.074912 2 8 0 -2.766547 -0.269332 0.614205 3 8 0 -4.369494 -1.948218 1.454967 4 8 0 -2.988250 -2.388955 -0.683798 5 8 0 -1.219788 3.873138 -0.377506 6 8 0 -0.119320 0.820405 1.073512 7 8 0 -5.001997 -0.736632 -0.738129 8 8 0 1.007343 0.431757 -1.708590 9 8 0 4.716438 -2.180654 -1.178142 10 7 0 2.109578 0.540381 0.317493 11 7 0 2.874205 -0.845178 -1.391257 12 6 0 -2.064266 0.570419 -0.330270 13 6 0 5.183330 -1.349737 1.560171 14 6 0 1.118821 1.470981 0.904959 15 6 0 -1.188369 1.538035 0.436819 16 6 0 -0.548655 2.620941 -0.467591 17 6 0 0.864505 2.763066 0.106772 18 6 0 1.920667 0.067822 -0.980141 19 6 0 3.962779 -1.366921 -0.667462 20 6 0 4.064067 -0.844668 0.695871 21 6 0 3.142970 0.055474 1.105820 22 1 0 -3.618623 -2.229246 2.005039 23 1 0 -3.505551 -2.807198 -1.392658 24 1 0 -1.973914 3.858114 -0.985921 25 1 0 2.755469 -1.194078 -2.336296 26 1 0 -2.801517 1.128135 -0.921012 27 1 0 -1.451326 -0.048605 -0.991084 28 1 0 6.155985 -1.129972 1.105548 29 1 0 5.128911 -2.438682 1.669823 30 1 0 5.153245 -0.896746 2.555880 31 1 0 1.534113 1.700896 1.892015 32 1 0 -1.786036 2.039531 1.209569 33 1 0 -0.501792 2.275766 -1.503795 34 1 0 0.861696 3.616397 0.792737 35 1 0 1.620532 2.940695 -0.659477 36 1 0 3.167369 0.465866 2.110462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181492 0.1471367 0.1246506 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.3532190719 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84068119 A.U. after 10 cycles Convg = 0.8773D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000724019 RMS 0.000136059 Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 8.99D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00227 0.00271 0.00323 0.00458 0.01312 Eigenvalues --- 0.01390 0.01555 0.02035 0.02136 0.02486 Eigenvalues --- 0.02545 0.02571 0.02605 0.02813 0.02823 Eigenvalues --- 0.02872 0.03053 0.03357 0.04228 0.04391 Eigenvalues --- 0.04913 0.05201 0.05300 0.05471 0.05523 Eigenvalues --- 0.05577 0.05788 0.05890 0.06026 0.06818 Eigenvalues --- 0.07125 0.07470 0.07636 0.07722 0.08601 Eigenvalues --- 0.09288 0.11619 0.12276 0.14084 0.14273 Eigenvalues --- 0.14456 0.15142 0.15984 0.15997 0.16000 Eigenvalues --- 0.16002 0.16014 0.16047 0.16064 0.16608 Eigenvalues --- 0.17195 0.20102 0.20557 0.21349 0.21615 Eigenvalues --- 0.21931 0.22168 0.23116 0.24089 0.24636 Eigenvalues --- 0.24968 0.25014 0.25317 0.25758 0.25977 Eigenvalues --- 0.27522 0.27931 0.28751 0.33553 0.33881 Eigenvalues --- 0.34125 0.34251 0.34384 0.34484 0.34493 Eigenvalues --- 0.34580 0.34667 0.35248 0.36988 0.37479 Eigenvalues --- 0.39187 0.40355 0.42372 0.44408 0.47534 Eigenvalues --- 0.49118 0.49712 0.51239 0.51861 0.55377 Eigenvalues --- 0.57171 0.60684 0.61564 0.64152 0.69526 Eigenvalues --- 0.77136 0.83835 0.93245 0.94124 0.98432 Eigenvalues --- 0.99862 1.030061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.421 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.72765 -0.54302 -0.76242 0.44091 0.12528 DIIS coeff's: 0.01583 -0.00424 Cosine: 0.927 > 0.500 Length: 1.325 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00934923 RMS(Int)= 0.00006517 Iteration 2 RMS(Cart)= 0.00007479 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03192 0.00056 0.00070 0.00084 0.00154 3.03346 R2 3.03768 0.00036 -0.00013 0.00044 0.00031 3.03799 R3 3.07100 0.00072 -0.00048 0.00075 0.00027 3.07127 R4 2.78698 -0.00037 0.00005 -0.00016 -0.00011 2.78686 R5 2.73221 -0.00005 -0.00028 0.00004 -0.00024 2.73198 R6 1.83738 -0.00040 -0.00030 -0.00006 -0.00036 1.83702 R7 1.83703 -0.00042 -0.00051 0.00000 -0.00051 1.83652 R8 2.69015 -0.00032 -0.00071 -0.00032 -0.00103 2.68911 R9 1.83128 0.00000 0.00022 0.00003 0.00025 1.83153 R10 2.66220 0.00059 0.00069 0.00087 0.00155 2.66376 R11 2.71440 -0.00015 -0.00048 -0.00006 -0.00054 2.71386 R12 2.31231 0.00020 0.00015 -0.00009 0.00006 2.31237 R13 2.30745 0.00021 0.00019 0.00004 0.00023 2.30768 R14 2.79828 -0.00024 -0.00039 -0.00057 -0.00096 2.79732 R15 2.63402 0.00009 -0.00042 0.00056 0.00014 2.63416 R16 2.62154 -0.00030 -0.00049 -0.00008 -0.00057 2.62097 R17 2.61290 -0.00043 -0.00018 -0.00018 -0.00036 2.61254 R18 2.65981 -0.00025 -0.00030 -0.00004 -0.00034 2.65947 R19 1.91686 -0.00018 -0.00048 0.00017 -0.00030 1.91656 R20 2.86086 0.00019 0.00032 0.00005 0.00037 2.86123 R21 2.07316 -0.00002 0.00006 -0.00010 -0.00004 2.07312 R22 2.06626 0.00004 0.00022 0.00004 0.00026 2.06652 R23 2.83765 -0.00007 -0.00039 0.00012 -0.00027 2.83737 R24 2.07099 0.00001 -0.00003 0.00007 0.00004 2.07102 R25 2.07077 0.00001 -0.00001 0.00001 0.00000 2.07077 R26 2.06797 0.00001 0.00007 -0.00004 0.00003 2.06801 R27 2.90997 -0.00013 0.00006 -0.00009 -0.00004 2.90993 R28 2.06975 -0.00003 -0.00008 0.00008 0.00000 2.06976 R29 2.92748 0.00008 -0.00065 0.00051 -0.00014 2.92734 R30 2.07513 -0.00000 0.00027 -0.00002 0.00025 2.07537 R31 2.89511 0.00001 -0.00048 0.00001 -0.00047 2.89465 R32 2.06583 0.00014 -0.00001 0.00037 0.00036 2.06619 R33 2.06899 0.00010 0.00041 -0.00011 0.00030 2.06929 R34 2.06168 -0.00008 0.00027 -0.00031 -0.00003 2.06165 R35 2.76552 -0.00043 -0.00039 -0.00025 -0.00064 2.76488 R36 2.55409 0.00015 0.00020 0.00008 0.00027 2.55436 R37 2.05131 -0.00013 -0.00042 0.00016 -0.00026 2.05105 A1 1.75343 -0.00002 -0.00068 -0.00054 -0.00122 1.75221 A2 1.76603 0.00005 0.00182 0.00008 0.00190 1.76793 A3 2.07715 0.00001 -0.00048 0.00011 -0.00037 2.07678 A4 1.85232 -0.00013 -0.00008 -0.00039 -0.00047 1.85185 A5 1.98740 0.00006 0.00072 0.00065 0.00137 1.98877 A6 1.99485 0.00002 -0.00114 -0.00006 -0.00120 1.99365 A7 2.07812 -0.00031 -0.00091 -0.00070 -0.00161 2.07652 A8 1.95954 -0.00014 0.00060 -0.00086 -0.00026 1.95927 A9 1.91625 -0.00013 -0.00032 -0.00085 -0.00117 1.91508 A10 1.88968 0.00004 -0.00049 0.00058 0.00010 1.88978 A11 1.95019 -0.00011 -0.00050 -0.00013 -0.00060 1.94959 A12 2.08486 -0.00003 -0.00053 0.00039 -0.00013 2.08472 A13 2.08591 0.00005 0.00060 -0.00044 0.00017 2.08607 A14 2.10771 -0.00003 0.00029 -0.00016 0.00012 2.10783 A15 2.24622 0.00006 -0.00022 0.00024 0.00002 2.24624 A16 2.00800 -0.00001 0.00007 0.00003 0.00010 2.00810 A17 2.02876 -0.00005 0.00015 -0.00027 -0.00012 2.02864 A18 1.89786 0.00008 0.00060 0.00005 0.00065 1.89850 A19 1.89716 -0.00007 -0.00019 0.00041 0.00023 1.89738 A20 1.91586 0.00008 0.00030 -0.00017 0.00014 1.91600 A21 1.91423 0.00014 0.00089 0.00032 0.00121 1.91544 A22 1.92170 -0.00022 -0.00144 -0.00051 -0.00195 1.91975 A23 1.91675 0.00001 -0.00014 -0.00009 -0.00023 1.91652 A24 1.93405 0.00001 -0.00005 0.00026 0.00021 1.93426 A25 1.93352 0.00003 0.00016 -0.00012 0.00003 1.93356 A26 1.94334 0.00000 0.00016 -0.00009 0.00007 1.94341 A27 1.85966 -0.00002 0.00013 -0.00021 -0.00008 1.85958 A28 1.89530 -0.00001 -0.00021 0.00007 -0.00014 1.89517 A29 1.89541 -0.00002 -0.00020 0.00009 -0.00011 1.89530 A30 1.92333 -0.00020 -0.00100 -0.00054 -0.00154 1.92179 A31 1.88006 -0.00001 -0.00032 -0.00003 -0.00034 1.87972 A32 1.89902 0.00010 0.00103 -0.00018 0.00084 1.89986 A33 2.01770 0.00026 0.00057 0.00127 0.00184 2.01954 A34 1.80880 0.00003 0.00029 0.00042 0.00071 1.80951 A35 1.93223 -0.00018 -0.00049 -0.00102 -0.00151 1.93072 A36 1.91333 0.00000 -0.00089 -0.00018 -0.00108 1.91225 A37 1.87620 0.00004 -0.00020 -0.00034 -0.00053 1.87567 A38 1.89792 -0.00001 0.00012 0.00093 0.00105 1.89897 A39 1.97131 -0.00010 -0.00021 -0.00040 -0.00062 1.97069 A40 1.91088 0.00009 0.00078 0.00023 0.00101 1.91189 A41 1.89267 -0.00002 0.00041 -0.00019 0.00022 1.89289 A42 1.96412 -0.00001 0.00154 -0.00012 0.00141 1.96552 A43 1.90661 -0.00004 -0.00078 0.00009 -0.00069 1.90592 A44 1.93685 -0.00000 0.00054 -0.00029 0.00025 1.93711 A45 1.79967 0.00006 -0.00044 -0.00004 -0.00046 1.79921 A46 1.92875 -0.00002 -0.00039 0.00000 -0.00039 1.92836 A47 1.92315 0.00001 -0.00060 0.00040 -0.00020 1.92295 A48 1.84297 0.00000 0.00001 -0.00001 0.00001 1.84298 A49 1.90672 -0.00002 -0.00075 0.00005 -0.00071 1.90601 A50 1.96732 0.00002 0.00060 -0.00004 0.00056 1.96788 A51 1.88055 0.00008 0.00029 0.00015 0.00044 1.88099 A52 1.97251 -0.00005 0.00086 -0.00052 0.00034 1.97285 A53 1.89117 -0.00003 -0.00103 0.00037 -0.00066 1.89051 A54 2.15862 0.00005 0.00010 0.00003 0.00014 2.15876 A55 2.13427 -0.00002 -0.00012 0.00010 -0.00001 2.13426 A56 1.99019 -0.00002 0.00003 -0.00014 -0.00011 1.99007 A57 2.10520 -0.00010 -0.00022 -0.00002 -0.00025 2.10495 A58 2.19533 0.00002 -0.00016 0.00017 0.00001 2.19534 A59 1.98264 0.00008 0.00038 -0.00013 0.00025 1.98289 A60 2.05755 0.00012 0.00026 0.00011 0.00037 2.05792 A61 2.16205 -0.00008 0.00003 -0.00025 -0.00022 2.16183 A62 2.06357 -0.00004 -0.00030 0.00014 -0.00016 2.06341 A63 2.17499 -0.00005 -0.00002 0.00001 -0.00002 2.17497 A64 1.99382 0.00008 0.00059 -0.00022 0.00037 1.99420 A65 2.11436 -0.00002 -0.00056 0.00020 -0.00036 2.11401 D1 -3.13372 -0.00015 0.00357 -0.00114 0.00243 -3.13129 D2 1.24818 -0.00002 0.00336 -0.00060 0.00276 1.25094 D3 -0.95279 -0.00009 0.00366 -0.00067 0.00300 -0.94979 D4 -0.81939 0.00014 0.01208 0.00462 0.01671 -0.80268 D5 1.01316 0.00014 0.01378 0.00441 0.01820 1.03136 D6 -3.06027 0.00010 0.01274 0.00449 0.01723 -3.04304 D7 -2.67211 0.00006 0.02025 0.00488 0.02513 -2.64698 D8 1.78768 0.00010 0.02037 0.00555 0.02592 1.81360 D9 -0.41757 0.00012 0.02029 0.00505 0.02534 -0.39223 D10 3.01892 0.00010 -0.00517 -0.00048 -0.00565 3.01327 D11 0.93579 -0.00006 -0.00648 -0.00113 -0.00761 0.92818 D12 -1.16100 -0.00008 -0.00638 -0.00117 -0.00755 -1.16856 D13 -1.47281 0.00007 0.01903 0.00507 0.02411 -1.44869 D14 2.82260 0.00002 0.01917 0.00514 0.02430 2.84691 D15 0.69879 0.00003 0.02008 0.00476 0.02485 0.72364 D16 -2.19318 -0.00016 -0.00458 -0.00316 -0.00774 -2.20092 D17 0.02235 0.00003 -0.00476 -0.00194 -0.00670 0.01565 D18 2.11786 -0.00014 -0.00495 -0.00328 -0.00823 2.10963 D19 2.35614 -0.00010 0.00509 0.00162 0.00671 2.36286 D20 0.20723 -0.00001 0.00602 0.00243 0.00846 0.21570 D21 -1.83845 -0.00000 0.00559 0.00235 0.00794 -1.83051 D22 1.14966 -0.00001 0.00405 -0.00228 0.00177 1.15143 D23 -0.98676 -0.00003 0.00486 -0.00275 0.00211 -0.98465 D24 -3.10413 0.00003 0.00493 -0.00251 0.00242 -3.10170 D25 -1.88857 0.00004 0.00000 0.00004 0.00005 -1.88852 D26 2.25821 0.00002 0.00081 -0.00043 0.00038 2.25859 D27 0.14084 0.00008 0.00089 -0.00019 0.00070 0.14154 D28 0.07002 -0.00003 -0.00251 0.00208 -0.00044 0.06958 D29 -3.08711 0.00012 -0.00043 0.00166 0.00123 -3.08588 D30 3.10692 -0.00008 0.00160 -0.00029 0.00131 3.10823 D31 -0.05021 0.00008 0.00369 -0.00071 0.00298 -0.04723 D32 3.08418 -0.00009 0.00111 -0.00115 -0.00004 3.08414 D33 -0.06280 -0.00009 0.00241 -0.00275 -0.00034 -0.06313 D34 0.04734 -0.00004 -0.00294 0.00117 -0.00177 0.04557 D35 -3.09963 -0.00004 -0.00164 -0.00043 -0.00207 -3.10170 D36 -3.12643 0.00009 -0.00049 0.00053 0.00005 -3.12638 D37 0.03046 -0.00006 -0.00254 0.00095 -0.00160 0.02886 D38 -0.00761 0.00011 -0.00065 0.00093 0.00027 -0.00734 D39 -3.13391 -0.00004 -0.00271 0.00134 -0.00137 -3.13528 D40 3.13370 0.00006 -0.00034 0.00209 0.00175 3.13545 D41 -0.00300 -0.00001 0.00031 -0.00137 -0.00107 -0.00407 D42 0.01511 0.00004 -0.00017 0.00169 0.00152 0.01663 D43 -3.12159 -0.00003 0.00047 -0.00177 -0.00130 -3.12289 D44 1.19650 0.00001 0.00108 0.00170 0.00278 1.19927 D45 -2.99502 0.00000 0.00007 0.00088 0.00096 -2.99406 D46 -0.88413 -0.00003 0.00100 0.00053 0.00153 -0.88260 D47 -3.01426 0.00004 0.00173 0.00241 0.00414 -3.01012 D48 -0.92259 0.00004 0.00072 0.00159 0.00232 -0.92027 D49 1.18830 0.00001 0.00165 0.00124 0.00290 1.19119 D50 -0.90316 -0.00000 0.00121 0.00219 0.00339 -0.89977 D51 1.18851 -0.00001 0.00020 0.00136 0.00157 1.19008 D52 -2.98379 -0.00004 0.00113 0.00102 0.00215 -2.98165 D53 1.03798 -0.00000 0.00110 -0.00087 0.00024 1.03822 D54 -2.11089 -0.00001 0.00003 -0.00015 -0.00013 -2.11102 D55 -1.02236 0.00000 0.00088 -0.00069 0.00018 -1.02217 D56 2.11196 -0.00001 -0.00020 0.00002 -0.00018 2.11177 D57 -3.13367 -0.00000 0.00091 -0.00066 0.00026 -3.13341 D58 0.00064 -0.00001 -0.00016 0.00005 -0.00011 0.00053 D59 -0.24322 -0.00003 0.00157 0.00061 0.00217 -0.24105 D60 1.77501 0.00005 0.00155 0.00080 0.00235 1.77737 D61 -2.40473 0.00001 0.00012 0.00128 0.00139 -2.40334 D62 1.91603 -0.00012 0.00039 0.00077 0.00117 1.91720 D63 -2.34892 -0.00003 0.00038 0.00097 0.00135 -2.34757 D64 -0.24547 -0.00007 -0.00106 0.00145 0.00039 -0.24509 D65 -2.31761 -0.00004 0.00079 0.00143 0.00222 -2.31539 D66 -0.29938 0.00004 0.00078 0.00162 0.00240 -0.29697 D67 1.80407 0.00000 -0.00066 0.00210 0.00144 1.80551 D68 -2.39578 -0.00002 -0.00426 -0.00195 -0.00621 -2.40199 D69 -0.34361 -0.00003 -0.00470 -0.00192 -0.00662 -0.35023 D70 1.71136 0.00000 -0.00581 -0.00148 -0.00729 1.70407 D71 1.77453 0.00001 -0.00288 -0.00124 -0.00411 1.77041 D72 -2.45649 -0.00001 -0.00332 -0.00121 -0.00453 -2.46101 D73 -0.40152 0.00003 -0.00443 -0.00077 -0.00519 -0.40671 D74 -0.34667 -0.00003 -0.00401 -0.00113 -0.00514 -0.35182 D75 1.70550 -0.00004 -0.00445 -0.00111 -0.00556 1.69994 D76 -2.52272 -0.00000 -0.00556 -0.00066 -0.00622 -2.52894 D77 2.43989 0.00004 0.00307 0.00069 0.00376 2.44365 D78 0.40382 0.00003 0.00379 0.00057 0.00436 0.40818 D79 -1.68506 0.00004 0.00435 0.00032 0.00467 -1.68039 D80 0.34768 0.00004 0.00189 0.00081 0.00270 0.35038 D81 -1.68839 0.00003 0.00261 0.00069 0.00330 -1.68509 D82 2.50591 0.00004 0.00317 0.00044 0.00362 2.50952 D83 -1.71122 0.00002 0.00285 0.00065 0.00349 -1.70773 D84 2.53590 0.00001 0.00357 0.00052 0.00409 2.53999 D85 0.44701 0.00002 0.00413 0.00028 0.00441 0.45142 D86 -0.00692 -0.00002 0.00049 -0.00143 -0.00095 -0.00787 D87 3.14153 -0.00002 0.00150 -0.00210 -0.00060 3.14093 D88 3.12948 0.00005 -0.00019 0.00224 0.00204 3.13152 D89 -0.00526 0.00006 0.00082 0.00157 0.00239 -0.00287 D90 3.13219 -0.00003 0.00155 -0.00232 -0.00077 3.13142 D91 -0.00367 -0.00003 0.00016 -0.00061 -0.00045 -0.00412 D92 -0.01670 -0.00004 0.00047 -0.00161 -0.00114 -0.01784 D93 3.13062 -0.00003 -0.00092 0.00010 -0.00082 3.12980 Item Value Threshold Converged? Maximum Force 0.000724 0.002500 YES RMS Force 0.000136 0.001667 YES Maximum Displacement 0.061757 0.010000 NO RMS Displacement 0.009323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605238 0.000000 3 O 1.607635 2.468297 0.000000 4 O 1.625245 2.498035 2.583662 0.000000 5 O 5.813535 4.530816 6.864185 6.514345 0.000000 6 O 4.434933 2.900527 5.090848 4.658651 3.556469 7 O 1.474745 2.654505 2.585355 2.604504 5.961563 8 O 5.507540 4.500879 6.694696 5.023143 4.310625 9 O 8.770171 7.938829 9.482350 7.755521 8.517089 10 N 6.289573 4.958470 7.044523 5.986532 4.762363 11 N 6.959480 6.025836 7.879157 6.133825 6.329452 12 C 2.629696 1.445700 3.851856 3.123613 3.407413 13 C 9.215303 8.084945 9.587446 8.566273 8.487064 14 C 5.781878 4.270161 6.495405 5.870613 3.589746 15 C 3.920200 2.406587 4.828269 4.468766 2.473869 16 C 5.162231 3.800325 6.257662 5.581038 1.423017 17 C 6.242868 4.758875 7.171575 6.491957 2.409384 18 C 6.079058 4.974204 7.056762 5.524835 4.971176 19 C 7.911929 6.946839 8.635269 7.055793 7.376372 20 C 8.010832 6.862618 8.554445 7.378189 7.164805 21 C 7.248694 5.944235 7.794652 6.862915 5.984058 22 H 2.171036 2.541816 0.972108 2.773629 6.966126 23 H 2.156880 3.315430 3.107730 0.971844 7.114597 24 H 5.559718 4.480312 6.716018 6.321658 0.969205 25 H 7.096933 6.342071 8.126676 6.126742 6.732882 26 H 2.816894 2.076341 4.188053 3.527641 3.211764 27 H 2.936869 2.087073 4.256523 2.823354 3.973383 28 H 10.121221 8.984377 10.578668 9.431806 9.035100 29 H 9.255368 8.262994 9.530862 8.481945 9.183627 30 H 9.403311 8.183060 9.656689 8.915016 8.483001 31 H 6.455585 4.900302 6.957792 6.633159 4.176526 32 H 4.088506 2.579280 4.757312 4.969073 2.492881 33 H 5.157221 4.011523 6.445366 5.352459 2.082069 34 H 6.858311 5.317836 7.664263 7.292281 2.401813 35 H 6.984787 5.586398 8.019967 7.059810 2.999663 36 H 7.562507 6.166808 7.950148 7.359537 6.086582 6 7 8 9 10 6 O 0.000000 7 O 5.435026 0.000000 8 O 3.026753 6.215021 0.000000 9 O 6.117969 9.855615 4.567286 0.000000 10 N 2.369191 7.310394 2.309238 4.053932 0.000000 11 N 4.218148 7.922722 2.283805 2.285118 2.328820 12 C 2.410636 3.238449 3.383444 7.375919 4.230052 13 C 5.748753 10.472841 5.594228 2.899558 3.815953 14 C 1.409599 6.711932 2.814565 5.532418 1.480278 15 C 1.436113 4.589629 3.270467 7.165577 3.449500 16 C 2.407827 5.577049 2.961388 7.163160 3.466973 17 C 2.382859 6.879006 2.958034 6.398978 2.557385 18 C 2.990088 6.988811 1.223655 3.592893 1.393935 19 C 4.944941 9.004519 3.612712 1.221172 2.835499 20 C 4.516867 9.192832 4.093134 2.391954 2.425039 21 C 3.349739 8.397353 3.552878 3.562563 1.386958 22 H 4.732381 3.415725 6.516337 8.942276 6.590507 23 H 5.540881 2.630107 5.575248 8.279067 6.770419 24 H 4.104617 5.479726 4.605412 9.020498 5.422042 25 H 4.891635 7.955938 2.468314 2.481419 3.235208 26 H 3.356177 2.883021 3.964146 8.227304 5.104255 27 H 2.601835 3.627374 2.620745 6.539242 3.845638 28 H 6.570247 11.330131 6.071009 2.897082 4.447660 29 H 6.204905 10.567629 6.053963 2.889634 4.451772 30 H 5.738912 10.687576 6.093969 3.972784 4.041702 31 H 2.045585 7.453294 3.853855 5.883984 2.039007 32 H 2.070083 4.669770 4.354438 8.111732 4.267302 33 H 2.980187 5.464548 2.392130 6.871039 3.625754 34 H 2.977395 7.453459 4.052029 7.235739 3.353342 35 H 3.244666 7.574085 2.786691 6.010416 2.639744 36 H 3.464489 8.740133 4.387824 4.496123 2.082947 11 12 13 14 15 11 N 0.000000 12 C 5.256445 0.000000 13 C 3.780987 7.738037 0.000000 14 C 3.703101 3.533258 4.989876 0.000000 15 C 5.056512 1.514098 7.085584 2.355120 0.000000 16 C 4.960486 2.553114 7.262449 2.446590 1.549079 17 C 4.394609 3.685466 6.139070 1.539869 2.412587 18 C 1.382495 4.079691 4.371002 2.482545 3.724582 19 C 1.407333 6.348233 2.540028 4.313501 6.018463 20 C 2.402236 6.379398 1.501473 3.751898 5.774772 21 C 2.667880 5.430985 2.518602 2.477557 4.627056 22 H 7.474448 3.956664 8.871256 6.111573 4.742402 23 H 6.697600 3.812043 9.320266 6.709601 5.246149 24 H 6.772902 3.339750 9.211435 4.338168 2.822404 25 H 1.014201 5.522940 4.593170 4.503316 5.546701 26 H 6.037656 1.097050 8.726235 4.339893 2.149049 27 H 4.428337 1.093557 7.233495 3.538390 2.149559 28 H 4.133019 8.522678 1.095938 5.671996 7.843403 29 H 4.122712 8.055901 1.095804 5.651942 7.566605 30 H 4.557851 7.914514 1.094341 4.959940 7.115116 31 H 4.365537 4.377427 4.768152 1.095268 3.088579 32 H 6.068907 2.147356 7.753957 2.972839 1.098241 33 H 4.600085 2.593610 7.406126 3.010720 2.186486 34 H 5.360067 4.369272 6.626909 2.163255 2.938879 35 H 4.057356 4.396758 6.005137 2.204725 3.326041 36 H 3.750241 5.776722 2.767662 2.580657 4.786958 16 17 18 19 20 16 C 0.000000 17 C 1.531782 0.000000 18 C 3.590871 3.092642 0.000000 19 C 6.026445 5.222064 2.514929 0.000000 20 C 5.886925 4.859171 2.869712 1.463113 0.000000 21 C 4.763495 3.677826 2.417613 2.416290 1.351712 22 H 6.242795 6.969002 6.713023 8.101404 7.929211 23 H 6.237438 7.232255 6.171256 7.666629 8.118814 24 H 1.956878 3.234747 5.439383 7.919776 7.838204 25 H 5.384602 5.021431 2.031625 2.066635 3.320449 26 H 2.739873 4.143778 4.850111 7.222547 7.330311 27 H 2.864917 3.805403 3.385856 5.591414 5.830086 28 H 7.843141 6.645852 4.869935 2.830471 2.150701 29 H 7.900333 6.906304 4.858349 2.823345 2.150096 30 H 7.350268 6.147209 4.886790 3.467986 2.156010 31 H 3.277345 2.181476 3.326538 4.675549 3.783513 32 H 2.163990 2.957243 4.738345 6.940643 6.540405 33 H 1.093379 2.167300 3.319722 5.823296 5.951923 34 H 2.137623 1.095021 4.105654 6.048723 5.492183 35 H 2.201014 1.090977 2.907355 4.906913 4.708267 36 H 5.010046 3.821034 3.356238 3.421248 2.126453 21 22 23 24 25 21 C 0.000000 22 H 7.202549 0.000000 23 H 7.676232 3.469051 0.000000 24 H 6.709918 6.950451 6.817465 0.000000 25 H 3.681964 7.801217 6.558190 7.058864 0.000000 26 H 6.375756 4.519295 4.005776 2.838331 6.199010 27 H 5.056982 4.290686 3.454398 3.931550 4.576319 28 H 3.237910 9.891864 10.147418 9.768322 4.838053 29 H 3.237585 8.773778 9.201823 9.856778 4.820239 30 H 2.655076 8.900922 9.732783 9.269996 5.455826 31 H 2.432196 6.479613 7.522599 5.019038 5.267781 32 H 5.310951 4.702990 5.757457 2.844730 6.611187 33 H 5.001899 6.499341 5.889388 2.229204 4.833136 34 H 4.239990 7.455727 8.062262 3.358005 6.043651 35 H 3.711960 7.827288 7.734211 3.730657 4.606345 36 H 1.085368 7.307788 8.233252 6.892344 4.763835 26 27 28 29 30 26 H 0.000000 27 H 1.792340 0.000000 28 H 9.463540 7.972806 0.000000 29 H 9.079404 7.496981 1.756668 0.000000 30 H 8.918035 7.550080 1.778523 1.778498 0.000000 31 H 5.198958 4.504014 5.477010 5.487325 4.504170 32 H 2.533263 3.051885 8.548321 8.248123 7.648883 33 H 2.636373 2.560784 7.921160 7.999960 7.649442 34 H 4.746906 4.686095 7.116844 7.458484 6.471011 35 H 4.788289 4.303028 6.347919 6.834685 6.129514 36 H 6.729542 5.590842 3.533577 3.531680 2.448543 31 32 33 34 35 31 H 0.000000 32 H 3.399386 0.000000 33 H 3.998381 3.012621 0.000000 34 H 2.306079 3.103958 2.989470 0.000000 35 H 2.837897 3.986352 2.379704 1.772072 0.000000 36 H 2.060096 5.269520 5.458239 4.119593 4.026023 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.905151 -1.269564 0.074607 2 8 0 -2.768350 -0.273728 0.615703 3 8 0 -4.379328 -1.945365 1.454077 4 8 0 -3.009594 -2.388875 -0.691252 5 8 0 -1.220340 3.867053 -0.377215 6 8 0 -0.116511 0.810753 1.068146 7 8 0 -5.009789 -0.721294 -0.734126 8 8 0 1.018097 0.433682 -1.712451 9 8 0 4.727781 -2.176215 -1.176936 10 7 0 2.114046 0.538478 0.317449 11 7 0 2.884644 -0.842658 -1.391950 12 6 0 -2.066349 0.566700 -0.328183 13 6 0 5.188819 -1.347184 1.563061 14 6 0 1.120648 1.466069 0.903927 15 6 0 -1.187112 1.531816 0.438621 16 6 0 -0.549097 2.615443 -0.465997 17 6 0 0.863434 2.759435 0.108790 18 6 0 1.929742 0.069203 -0.982116 19 6 0 3.971447 -1.364841 -0.666162 20 6 0 4.070070 -0.843693 0.697428 21 6 0 3.146462 0.054282 1.106956 22 1 0 -3.628290 -2.219277 2.007167 23 1 0 -3.525584 -2.783365 -1.414173 24 1 0 -1.987208 3.843356 -0.969424 25 1 0 2.768753 -1.190158 -2.337686 26 1 0 -2.803527 1.125434 -0.918018 27 1 0 -1.453941 -0.051805 -0.990208 28 1 0 6.161897 -1.125210 1.110372 29 1 0 5.136390 -2.436317 1.671813 30 1 0 5.156261 -0.895106 2.559127 31 1 0 1.533127 1.696323 1.892085 32 1 0 -1.781104 2.032577 1.214859 33 1 0 -0.501192 2.269379 -1.502058 34 1 0 0.858891 3.610788 0.797448 35 1 0 1.619267 2.941543 -0.656575 36 1 0 3.168591 0.463104 2.112142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4193936 0.1465337 0.1243461 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1966.6195550460 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84069877 A.U. after 10 cycles Convg = 0.6914D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000545171 RMS 0.000082704 Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 7.61D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00220 0.00263 0.00318 0.00439 0.01309 Eigenvalues --- 0.01364 0.01511 0.02036 0.02151 0.02414 Eigenvalues --- 0.02543 0.02557 0.02611 0.02819 0.02862 Eigenvalues --- 0.02961 0.03058 0.03363 0.04248 0.04392 Eigenvalues --- 0.04972 0.05201 0.05299 0.05456 0.05533 Eigenvalues --- 0.05565 0.05793 0.05832 0.06029 0.06820 Eigenvalues --- 0.07130 0.07470 0.07637 0.07710 0.08585 Eigenvalues --- 0.09197 0.11604 0.12283 0.13936 0.14217 Eigenvalues --- 0.14425 0.15279 0.15901 0.15995 0.16000 Eigenvalues --- 0.16006 0.16012 0.16024 0.16074 0.16485 Eigenvalues --- 0.17266 0.19718 0.20270 0.21240 0.21633 Eigenvalues --- 0.21940 0.22092 0.23093 0.24204 0.24387 Eigenvalues --- 0.24904 0.25004 0.25038 0.25708 0.25866 Eigenvalues --- 0.27400 0.27937 0.28726 0.33553 0.33878 Eigenvalues --- 0.34061 0.34248 0.34368 0.34480 0.34493 Eigenvalues --- 0.34580 0.34667 0.35340 0.36649 0.37278 Eigenvalues --- 0.38490 0.40094 0.41759 0.44293 0.47828 Eigenvalues --- 0.49078 0.49553 0.51254 0.51797 0.54355 Eigenvalues --- 0.57089 0.60764 0.61358 0.63645 0.67913 Eigenvalues --- 0.77085 0.78039 0.93279 0.94103 0.97038 Eigenvalues --- 0.99889 1.023451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.442 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38824 -0.11168 -0.75710 0.56744 -0.12381 DIIS coeff's: 0.07490 -0.03321 0.00228 -0.00299 -0.01216 DIIS coeff's: 0.00809 Cosine: 0.727 > 0.500 Length: 1.743 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00494111 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03346 0.00029 0.00090 0.00020 0.00109 3.03455 R2 3.03799 0.00013 0.00057 0.00000 0.00058 3.03857 R3 3.07127 0.00055 0.00087 0.00032 0.00119 3.07246 R4 2.78686 -0.00024 -0.00024 -0.00008 -0.00032 2.78654 R5 2.73198 -0.00004 0.00011 -0.00008 0.00003 2.73201 R6 1.83702 -0.00021 -0.00030 -0.00005 -0.00035 1.83667 R7 1.83652 -0.00018 -0.00032 -0.00001 -0.00033 1.83619 R8 2.68911 -0.00011 -0.00059 0.00006 -0.00054 2.68858 R9 1.83153 -0.00002 0.00002 -0.00004 -0.00002 1.83152 R10 2.66376 0.00031 0.00094 0.00043 0.00137 2.66513 R11 2.71386 -0.00010 -0.00017 -0.00008 -0.00027 2.71359 R12 2.31237 0.00008 0.00017 -0.00008 0.00010 2.31247 R13 2.30768 0.00010 0.00018 0.00000 0.00019 2.30787 R14 2.79732 -0.00028 -0.00037 -0.00051 -0.00088 2.79644 R15 2.63416 0.00014 0.00015 0.00026 0.00040 2.63456 R16 2.62097 -0.00009 -0.00041 0.00011 -0.00030 2.62067 R17 2.61254 -0.00029 -0.00043 -0.00027 -0.00070 2.61184 R18 2.65947 -0.00011 -0.00020 -0.00003 -0.00023 2.65924 R19 1.91656 -0.00004 -0.00013 0.00002 -0.00010 1.91646 R20 2.86123 0.00009 0.00053 -0.00012 0.00040 2.86164 R21 2.07312 -0.00000 -0.00009 0.00004 -0.00005 2.07308 R22 2.06652 0.00002 0.00014 -0.00001 0.00012 2.06665 R23 2.83737 -0.00000 -0.00013 0.00008 -0.00005 2.83732 R24 2.07102 0.00000 0.00005 -0.00003 0.00002 2.07104 R25 2.07077 0.00001 0.00001 0.00004 0.00005 2.07082 R26 2.06801 -0.00000 0.00002 -0.00003 -0.00001 2.06800 R27 2.90993 -0.00007 -0.00022 -0.00019 -0.00039 2.90954 R28 2.06976 -0.00002 -0.00010 0.00002 -0.00008 2.06967 R29 2.92734 0.00009 0.00035 0.00002 0.00036 2.92770 R30 2.07537 -0.00002 -0.00003 -0.00001 -0.00004 2.07533 R31 2.89465 -0.00001 -0.00046 0.00025 -0.00020 2.89445 R32 2.06619 0.00009 0.00030 -0.00010 0.00020 2.06638 R33 2.06929 0.00002 0.00023 -0.00013 0.00010 2.06939 R34 2.06165 -0.00007 -0.00013 0.00006 -0.00007 2.06158 R35 2.76488 -0.00024 -0.00061 -0.00020 -0.00081 2.76407 R36 2.55436 0.00006 0.00023 -0.00000 0.00023 2.55460 R37 2.05105 -0.00004 -0.00009 -0.00003 -0.00012 2.05093 A1 1.75221 -0.00003 -0.00048 -0.00013 -0.00061 1.75160 A2 1.76793 -0.00001 0.00038 0.00008 0.00046 1.76839 A3 2.07678 0.00003 0.00020 -0.00006 0.00014 2.07692 A4 1.85185 -0.00006 -0.00062 0.00008 -0.00054 1.85131 A5 1.98877 0.00004 0.00048 0.00025 0.00073 1.98950 A6 1.99365 0.00001 -0.00009 -0.00021 -0.00030 1.99335 A7 2.07652 -0.00013 -0.00128 0.00005 -0.00122 2.07529 A8 1.95927 -0.00010 -0.00086 -0.00015 -0.00102 1.95826 A9 1.91508 -0.00008 -0.00102 0.00005 -0.00098 1.91411 A10 1.88978 0.00003 0.00037 -0.00019 0.00019 1.88996 A11 1.94959 -0.00010 -0.00042 0.00018 -0.00033 1.94926 A12 2.08472 -0.00009 -0.00011 -0.00010 -0.00020 2.08452 A13 2.08607 0.00010 -0.00009 0.00005 -0.00003 2.08604 A14 2.10783 -0.00001 0.00002 -0.00016 -0.00014 2.10769 A15 2.24624 0.00005 0.00019 -0.00000 0.00019 2.24643 A16 2.00810 -0.00001 0.00001 0.00010 0.00010 2.00821 A17 2.02864 -0.00004 -0.00018 -0.00009 -0.00027 2.02837 A18 1.89850 0.00005 0.00029 0.00012 0.00041 1.89891 A19 1.89738 -0.00004 0.00017 -0.00014 0.00003 1.89742 A20 1.91600 0.00004 0.00034 -0.00002 0.00032 1.91632 A21 1.91544 0.00006 0.00114 -0.00041 0.00073 1.91617 A22 1.91975 -0.00011 -0.00165 0.00026 -0.00139 1.91835 A23 1.91652 0.00000 -0.00026 0.00018 -0.00008 1.91644 A24 1.93426 -0.00002 0.00003 -0.00015 -0.00012 1.93414 A25 1.93356 0.00004 0.00014 0.00019 0.00033 1.93389 A26 1.94341 -0.00001 0.00002 -0.00004 -0.00001 1.94340 A27 1.85958 -0.00002 -0.00016 -0.00001 -0.00017 1.85940 A28 1.89517 0.00001 -0.00001 0.00002 0.00001 1.89517 A29 1.89530 -0.00001 -0.00003 -0.00001 -0.00004 1.89525 A30 1.92179 -0.00014 -0.00115 0.00040 -0.00073 1.92106 A31 1.87972 0.00004 -0.00013 -0.00014 -0.00029 1.87943 A32 1.89986 0.00004 0.00037 -0.00006 0.00032 1.90018 A33 2.01954 0.00009 0.00173 -0.00039 0.00136 2.02090 A34 1.80951 0.00005 0.00027 0.00006 0.00033 1.80984 A35 1.93072 -0.00009 -0.00115 0.00014 -0.00101 1.92971 A36 1.91225 -0.00000 -0.00027 -0.00008 -0.00033 1.91192 A37 1.87567 0.00005 0.00031 -0.00021 0.00004 1.87572 A38 1.89897 -0.00001 -0.00023 0.00046 0.00025 1.89921 A39 1.97069 -0.00009 -0.00096 -0.00001 -0.00094 1.96974 A40 1.91189 0.00006 0.00098 -0.00003 0.00094 1.91283 A41 1.89289 -0.00000 0.00017 -0.00011 0.00007 1.89296 A42 1.96552 -0.00002 0.00048 -0.00026 0.00025 1.96577 A43 1.90592 -0.00000 -0.00009 0.00005 -0.00002 1.90590 A44 1.93711 -0.00000 -0.00011 0.00021 0.00009 1.93720 A45 1.79921 0.00002 -0.00039 0.00011 -0.00033 1.79888 A46 1.92836 -0.00001 -0.00003 -0.00022 -0.00026 1.92811 A47 1.92295 0.00001 0.00013 0.00012 0.00025 1.92320 A48 1.84298 -0.00002 0.00006 0.00004 0.00008 1.84307 A49 1.90601 -0.00000 -0.00054 0.00005 -0.00049 1.90552 A50 1.96788 0.00002 0.00065 -0.00035 0.00032 1.96820 A51 1.88099 0.00006 0.00033 -0.00014 0.00019 1.88119 A52 1.97285 -0.00005 -0.00008 0.00010 0.00003 1.97288 A53 1.89051 -0.00000 -0.00044 0.00029 -0.00015 1.89036 A54 2.15876 -0.00001 0.00002 -0.00006 -0.00003 2.15873 A55 2.13426 0.00005 0.00015 0.00001 0.00016 2.13442 A56 1.99007 -0.00004 -0.00014 0.00005 -0.00010 1.98998 A57 2.10495 -0.00006 -0.00023 -0.00006 -0.00029 2.10466 A58 2.19534 0.00001 0.00018 -0.00003 0.00016 2.19550 A59 1.98289 0.00005 0.00004 0.00009 0.00013 1.98302 A60 2.05792 0.00006 0.00033 0.00009 0.00043 2.05835 A61 2.16183 -0.00006 -0.00029 -0.00008 -0.00037 2.16146 A62 2.06341 -0.00000 -0.00004 -0.00001 -0.00005 2.06336 A63 2.17497 -0.00006 -0.00002 0.00001 -0.00001 2.17496 A64 1.99420 0.00004 0.00018 0.00003 0.00021 1.99440 A65 2.11401 0.00002 -0.00016 -0.00004 -0.00020 2.11381 D1 -3.13129 -0.00014 -0.00041 -0.00161 -0.00202 -3.13331 D2 1.25094 -0.00007 0.00027 -0.00167 -0.00140 1.24953 D3 -0.94979 -0.00010 -0.00005 -0.00143 -0.00148 -0.95127 D4 -0.80268 0.00011 0.00493 0.00258 0.00751 -0.79517 D5 1.03136 0.00008 0.00500 0.00264 0.00765 1.03901 D6 -3.04304 0.00008 0.00474 0.00261 0.00735 -3.03569 D7 -2.64698 -0.00001 0.00611 0.00173 0.00783 -2.63914 D8 1.81360 0.00004 0.00666 0.00182 0.00848 1.82208 D9 -0.39223 0.00002 0.00658 0.00158 0.00816 -0.38407 D10 3.01327 0.00006 -0.00088 0.00008 -0.00080 3.01247 D11 0.92818 -0.00001 -0.00252 0.00058 -0.00194 0.92624 D12 -1.16856 -0.00002 -0.00251 0.00045 -0.00206 -1.17061 D13 -1.44869 0.00000 0.00437 -0.00027 0.00409 -1.44461 D14 2.84691 -0.00002 0.00463 -0.00029 0.00436 2.85127 D15 0.72364 -0.00003 0.00460 -0.00060 0.00400 0.72764 D16 -2.20092 -0.00003 0.00041 -0.00035 0.00007 -2.20085 D17 0.01565 0.00002 0.00173 -0.00066 0.00109 0.01674 D18 2.10963 -0.00004 0.00049 -0.00060 -0.00011 2.10952 D19 2.36286 -0.00009 -0.00147 0.00039 -0.00108 2.36178 D20 0.21570 -0.00001 -0.00032 0.00058 0.00025 0.21595 D21 -1.83051 -0.00002 -0.00058 0.00058 0.00001 -1.83050 D22 1.15143 -0.00005 -0.00032 -0.00164 -0.00197 1.14946 D23 -0.98465 -0.00006 -0.00051 -0.00150 -0.00200 -0.98665 D24 -3.10170 -0.00004 -0.00026 -0.00149 -0.00176 -3.10346 D25 -1.88852 0.00003 0.00126 0.00079 0.00204 -1.88648 D26 2.25859 0.00002 0.00107 0.00093 0.00201 2.26059 D27 0.14154 0.00004 0.00131 0.00094 0.00225 0.14379 D28 0.06958 -0.00001 0.00087 0.00158 0.00245 0.07203 D29 -3.08588 0.00008 0.00270 0.00176 0.00446 -3.08141 D30 3.10823 -0.00008 -0.00074 -0.00086 -0.00160 3.10663 D31 -0.04723 0.00001 0.00110 -0.00069 0.00041 -0.04682 D32 3.08414 -0.00009 -0.00211 -0.00229 -0.00441 3.07973 D33 -0.06313 -0.00008 -0.00264 -0.00196 -0.00461 -0.06774 D34 0.04557 -0.00001 -0.00050 0.00016 -0.00034 0.04523 D35 -3.10170 -0.00000 -0.00104 0.00049 -0.00054 -3.10225 D36 -3.12638 0.00006 0.00059 0.00058 0.00117 -3.12521 D37 0.02886 -0.00003 -0.00121 0.00041 -0.00081 0.02805 D38 -0.00734 0.00008 0.00120 0.00098 0.00218 -0.00515 D39 -3.13528 -0.00001 -0.00060 0.00080 0.00020 -3.13508 D40 3.13545 -0.00002 -0.00008 -0.00065 -0.00073 3.13471 D41 -0.00407 0.00004 0.00061 0.00038 0.00099 -0.00308 D42 0.01663 -0.00005 -0.00070 -0.00105 -0.00175 0.01487 D43 -3.12289 0.00002 -0.00001 -0.00002 -0.00004 -3.12292 D44 1.19927 -0.00000 -0.00086 0.00015 -0.00070 1.19858 D45 -2.99406 -0.00000 -0.00129 -0.00018 -0.00149 -2.99555 D46 -0.88260 -0.00002 -0.00102 -0.00035 -0.00137 -0.88396 D47 -3.01012 0.00001 0.00019 -0.00019 0.00002 -3.01010 D48 -0.92027 0.00002 -0.00024 -0.00052 -0.00077 -0.92104 D49 1.19119 -0.00000 0.00003 -0.00068 -0.00065 1.19054 D50 -0.89977 -0.00001 -0.00046 -0.00006 -0.00050 -0.90027 D51 1.19008 -0.00001 -0.00088 -0.00039 -0.00129 1.18879 D52 -2.98165 -0.00003 -0.00061 -0.00055 -0.00116 -2.98281 D53 1.03822 -0.00001 -0.00041 -0.00032 -0.00073 1.03749 D54 -2.11102 -0.00000 -0.00003 -0.00002 -0.00004 -2.11106 D55 -1.02217 -0.00000 -0.00032 -0.00033 -0.00064 -1.02282 D56 2.11177 0.00001 0.00007 -0.00002 0.00004 2.11182 D57 -3.13341 -0.00001 -0.00039 -0.00042 -0.00081 -3.13422 D58 0.00053 -0.00001 -0.00001 -0.00012 -0.00012 0.00041 D59 -0.24105 -0.00003 -0.00251 0.00047 -0.00204 -0.24309 D60 1.77737 0.00003 -0.00235 0.00035 -0.00201 1.77536 D61 -2.40334 0.00004 -0.00286 0.00053 -0.00233 -2.40566 D62 1.91720 -0.00012 -0.00290 0.00062 -0.00227 1.91492 D63 -2.34757 -0.00006 -0.00274 0.00051 -0.00224 -2.34981 D64 -0.24509 -0.00005 -0.00325 0.00068 -0.00256 -0.24765 D65 -2.31539 -0.00005 -0.00222 0.00054 -0.00167 -2.31707 D66 -0.29697 0.00000 -0.00207 0.00043 -0.00164 -0.29861 D67 1.80551 0.00001 -0.00257 0.00061 -0.00196 1.80355 D68 -2.40199 -0.00003 -0.00116 -0.00025 -0.00140 -2.40339 D69 -0.35023 -0.00003 -0.00126 -0.00025 -0.00150 -0.35173 D70 1.70407 -0.00001 -0.00135 -0.00016 -0.00151 1.70256 D71 1.77041 -0.00000 -0.00043 0.00000 -0.00043 1.76999 D72 -2.46101 -0.00000 -0.00053 0.00001 -0.00053 -2.46154 D73 -0.40671 0.00002 -0.00063 0.00010 -0.00053 -0.40725 D74 -0.35182 -0.00002 -0.00117 0.00012 -0.00105 -0.35287 D75 1.69994 -0.00002 -0.00127 0.00012 -0.00115 1.69879 D76 -2.52894 0.00000 -0.00136 0.00021 -0.00116 -2.53010 D77 2.44365 0.00001 0.00249 -0.00029 0.00220 2.44584 D78 0.40818 -0.00000 0.00293 -0.00030 0.00263 0.41081 D79 -1.68039 -0.00001 0.00330 -0.00063 0.00267 -1.67772 D80 0.35038 0.00002 0.00218 -0.00007 0.00210 0.35247 D81 -1.68509 0.00000 0.00262 -0.00008 0.00253 -1.68256 D82 2.50952 0.00000 0.00299 -0.00042 0.00257 2.51209 D83 -1.70773 0.00001 0.00238 0.00008 0.00246 -1.70527 D84 2.53999 -0.00000 0.00282 0.00007 0.00289 2.54288 D85 0.45142 -0.00000 0.00320 -0.00027 0.00293 0.45435 D86 -0.00787 0.00005 0.00122 0.00048 0.00170 -0.00617 D87 3.14093 0.00004 0.00086 0.00020 0.00106 -3.14120 D88 3.13152 -0.00002 0.00049 -0.00061 -0.00012 3.13140 D89 -0.00287 -0.00003 0.00013 -0.00090 -0.00077 -0.00364 D90 3.13142 0.00001 -0.00054 0.00037 -0.00017 3.13125 D91 -0.00412 0.00000 0.00003 0.00002 0.00005 -0.00407 D92 -0.01784 0.00001 -0.00016 0.00068 0.00052 -0.01732 D93 3.12980 0.00001 0.00041 0.00033 0.00074 3.13054 Item Value Threshold Converged? Maximum Force 0.000545 0.002500 YES RMS Force 0.000083 0.001667 YES Maximum Displacement 0.023861 0.010000 NO RMS Displacement 0.004940 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605817 0.000000 3 O 1.607940 2.468350 0.000000 4 O 1.625875 2.499437 2.583887 0.000000 5 O 5.813023 4.531542 6.866263 6.512354 0.000000 6 O 4.435394 2.900302 5.090930 4.660379 3.556888 7 O 1.474575 2.654977 2.586087 2.604651 5.959966 8 O 5.501227 4.495712 6.687468 5.015369 4.308776 9 O 8.756071 7.927022 9.463950 7.739619 8.516960 10 N 6.287967 4.956678 7.041940 5.985267 4.761818 11 N 6.949015 6.016855 7.865988 6.121715 6.328597 12 C 2.629271 1.445715 3.851602 3.123053 3.406716 13 C 9.207858 8.077842 9.576746 8.559340 8.487604 14 C 5.782456 4.270439 6.495999 5.871653 3.590075 15 C 3.920669 2.407127 4.829324 4.469585 2.474002 16 C 5.161607 3.800519 6.258274 5.579375 1.422733 17 C 6.242652 4.758903 7.172032 6.491506 2.409049 18 C 6.073344 4.969167 7.049553 5.518275 4.970083 19 C 7.901223 6.937480 8.621163 7.044013 7.376051 20 C 8.003683 6.855894 8.544509 7.371108 7.165160 21 C 7.245704 5.940930 7.790094 6.860602 5.984144 22 H 2.170502 2.537697 0.971924 2.776128 6.963533 23 H 2.156653 3.314561 3.111010 0.971668 7.106080 24 H 5.556175 4.478337 6.714915 6.316752 0.969197 25 H 7.084351 6.331849 8.111143 6.111433 6.731883 26 H 2.815215 2.076359 4.187727 3.524807 3.211512 27 H 2.937341 2.087362 4.256040 2.823119 3.970837 28 H 10.113413 8.977582 10.567733 9.423376 9.037287 29 H 9.245846 8.253795 9.516883 8.473739 9.182988 30 H 9.398492 8.177926 9.649382 8.911350 8.483389 31 H 6.457357 4.901397 6.959946 6.635827 4.177247 32 H 4.090608 2.581372 4.760974 4.971694 2.493494 33 H 5.155178 4.010703 6.444133 5.348292 2.081965 34 H 6.857371 5.316947 7.664338 7.291482 2.402371 35 H 6.985244 5.587201 8.020779 7.059858 2.998152 36 H 7.562974 6.166450 7.949842 7.361174 6.087177 6 7 8 9 10 6 O 0.000000 7 O 5.435007 0.000000 8 O 3.025208 6.209924 0.000000 9 O 6.113284 9.843775 4.566853 0.000000 10 N 2.368788 7.309012 2.309453 4.053757 0.000000 11 N 4.214456 7.914185 2.283617 2.284904 2.328616 12 C 2.410415 3.238346 3.379147 7.367852 4.228539 13 C 5.745581 10.466425 5.594084 2.899856 3.815701 14 C 1.410326 6.712074 2.814336 5.531534 1.479813 15 C 1.435972 4.589518 3.268413 7.161276 3.448785 16 C 2.407913 5.576094 2.959995 7.162156 3.466119 17 C 2.383009 6.878335 2.959769 6.402164 2.557907 18 C 2.988309 6.984234 1.223706 3.592454 1.394149 19 C 4.940990 8.995661 3.612475 1.221271 2.835239 20 C 4.513950 9.186803 4.093013 2.391746 2.425001 21 C 3.348259 8.394707 3.552847 3.562459 1.386801 22 H 4.728337 3.415380 6.506465 8.922213 6.584741 23 H 5.539542 2.627871 5.562742 8.261681 6.766098 24 H 4.103453 5.475314 4.603490 9.019585 5.421160 25 H 4.887859 7.945674 2.468202 2.480772 3.235067 26 H 3.356313 2.881573 3.960203 8.220023 5.103079 27 H 2.600550 3.629095 2.614150 6.529376 3.842269 28 H 6.567889 11.323569 6.070956 2.897446 4.447385 29 H 6.200539 10.559401 6.054159 2.890312 4.451936 30 H 5.736369 10.683198 6.093620 3.973018 4.041175 31 H 2.046406 7.454188 3.853787 5.883802 2.038835 32 H 2.070121 4.670424 4.352481 8.107571 4.266779 33 H 2.979471 5.463128 2.389302 6.868530 3.623542 34 H 2.976327 7.451753 4.053875 7.240306 3.354027 35 H 3.245689 7.574295 2.791783 6.017941 2.641590 36 H 3.464671 8.740247 4.387947 4.495862 2.082894 11 12 13 14 15 11 N 0.000000 12 C 5.249951 0.000000 13 C 3.780808 7.733155 0.000000 14 C 3.702218 3.533165 4.989079 0.000000 15 C 5.053042 1.514312 7.082809 2.355336 0.000000 16 C 4.959283 2.552653 7.261777 2.446416 1.549271 17 C 4.397140 3.685135 6.140919 1.539660 2.412341 18 C 1.382126 4.075784 4.370825 2.482177 3.722642 19 C 1.407210 6.341701 2.539965 4.312568 6.014895 20 C 2.401873 6.374691 1.501447 3.751341 5.772232 21 C 2.667556 5.428455 2.518436 2.476997 4.625656 22 H 7.459100 3.952551 8.858222 6.108196 4.738875 23 H 6.682799 3.806899 9.312774 6.707000 5.242544 24 H 6.771596 3.337041 9.211090 4.337897 2.820766 25 H 1.014147 5.515687 4.592805 4.502542 5.543031 26 H 6.031889 1.097025 8.722078 4.340205 2.149751 27 H 4.419757 1.093623 7.226995 3.536410 2.148787 28 H 4.132746 8.518181 1.095948 5.672033 7.841630 29 H 4.123157 8.049750 1.095831 5.650608 7.562529 30 H 4.557469 7.910786 1.094337 4.958953 7.112817 31 H 4.365149 4.377749 4.767914 1.095225 3.088885 32 H 6.065625 2.148211 7.751399 2.973185 1.098217 33 H 4.597470 2.592605 7.403962 3.009559 2.186546 34 H 5.363388 4.368075 6.629805 2.162748 2.937438 35 H 4.064052 4.397406 6.009301 2.204736 3.326534 36 H 3.749874 5.776223 2.767121 2.580535 4.786884 16 17 18 19 20 16 C 0.000000 17 C 1.531675 0.000000 18 C 3.589750 3.094435 0.000000 19 C 6.025401 5.224618 2.514598 0.000000 20 C 5.886306 4.861324 2.869555 1.462685 0.000000 21 C 4.762802 3.678760 2.417567 2.415986 1.351834 22 H 6.238966 6.965098 6.703118 8.085177 7.916727 23 H 6.229935 7.226730 6.161189 7.653170 8.110394 24 H 1.956746 3.235027 5.438031 7.918806 7.837778 25 H 5.383461 5.024285 2.031317 2.066314 3.319892 26 H 2.740123 4.144023 4.846694 7.216782 7.326330 27 H 2.862532 3.803333 3.379810 5.583026 5.823565 28 H 7.843682 6.649204 4.869605 2.830188 2.150599 29 H 7.898845 6.907581 4.858733 2.824022 2.150329 30 H 7.349398 6.148027 4.886431 3.467773 2.155975 31 H 3.277207 2.180528 3.326508 4.675204 3.783600 32 H 2.164194 2.956435 4.736614 6.937263 6.538141 33 H 1.093482 2.167465 3.317088 5.820772 5.949760 34 H 2.137713 1.095073 4.107762 6.052329 5.495298 35 H 2.200910 1.090942 2.912264 4.913255 4.713006 36 H 5.009769 3.821077 3.356305 3.420791 2.126394 21 22 23 24 25 21 C 0.000000 22 H 7.195029 0.000000 23 H 7.671972 3.475811 0.000000 24 H 6.709359 6.944858 6.805686 0.000000 25 H 3.681591 7.783988 6.539676 7.057499 0.000000 26 H 6.373743 4.515278 3.997056 2.835976 6.192365 27 H 5.052666 4.287069 3.449653 3.927992 4.567028 28 H 3.237740 9.878536 10.137739 9.769819 4.837479 29 H 3.237718 8.757904 9.194192 9.855027 4.820572 30 H 2.654702 8.891168 9.728669 9.269490 5.455314 31 H 2.432130 6.477791 7.522195 5.018983 5.267430 32 H 5.309845 4.701604 5.755982 2.842886 6.607622 33 H 4.999772 6.494020 5.878805 2.230341 4.830692 34 H 4.241423 7.451076 8.056530 3.358856 6.047369 35 H 3.714276 7.824009 7.728820 3.731041 4.613742 36 H 1.085305 7.304418 8.233089 6.892263 4.763430 26 27 28 29 30 26 H 0.000000 27 H 1.792324 0.000000 28 H 9.459923 7.966051 0.000000 29 H 9.073883 7.490001 1.756582 0.000000 30 H 8.914917 7.544777 1.778531 1.778488 0.000000 31 H 5.199658 4.502519 5.477833 5.486285 4.503653 32 H 2.534550 3.051921 8.547082 8.243831 7.646853 33 H 2.636437 2.557350 7.919851 7.997365 7.647129 34 H 4.746533 4.683493 7.122092 7.460203 6.472621 35 H 4.789281 4.302160 6.353441 6.839045 6.131729 36 H 6.729376 5.588565 3.533033 3.531352 2.447746 31 32 33 34 35 31 H 0.000000 32 H 3.399945 0.000000 33 H 3.997335 3.012972 0.000000 34 H 2.304576 3.101518 2.990349 0.000000 35 H 2.836497 3.985846 2.380453 1.771991 0.000000 36 H 2.060323 5.269825 5.456586 4.119782 4.026100 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.900832 -1.271372 0.075952 2 8 0 -2.764456 -0.274792 0.618286 3 8 0 -4.370993 -1.951621 1.454966 4 8 0 -3.004811 -2.388199 -0.694317 5 8 0 -1.222513 3.867650 -0.380441 6 8 0 -0.114437 0.814288 1.068903 7 8 0 -5.007336 -0.723016 -0.729854 8 8 0 1.014265 0.434087 -1.711990 9 8 0 4.717169 -2.184392 -1.175141 10 7 0 2.114882 0.543120 0.315404 11 7 0 2.878242 -0.845517 -1.390885 12 6 0 -2.064667 0.567117 -0.325947 13 6 0 5.186089 -1.347546 1.561456 14 6 0 1.122523 1.470906 0.902159 15 6 0 -1.186163 1.533927 0.439985 16 6 0 -0.549927 2.616926 -0.466964 17 6 0 0.862374 2.763671 0.107405 18 6 0 1.927080 0.070395 -0.982638 19 6 0 3.964919 -1.368317 -0.665590 20 6 0 4.067338 -0.843856 0.695989 21 6 0 3.147173 0.058322 1.104431 22 1 0 -3.617836 -2.219105 2.007996 23 1 0 -3.519631 -2.775823 -1.421534 24 1 0 -1.991693 3.840703 -0.969490 25 1 0 2.760084 -1.195494 -2.335368 26 1 0 -2.803268 1.123862 -0.915835 27 1 0 -1.450588 -0.049795 -0.988017 28 1 0 6.158974 -1.129956 1.106209 29 1 0 5.131016 -2.436161 1.674288 30 1 0 5.156609 -0.891798 2.555940 31 1 0 1.536365 1.702871 1.889298 32 1 0 -1.779674 2.035224 1.216211 33 1 0 -0.501962 2.268726 -1.502415 34 1 0 0.856396 3.614622 0.796631 35 1 0 1.617546 2.947914 -0.658052 36 1 0 3.172730 0.470262 2.108194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4187040 0.1468470 0.1244961 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1966.9666955252 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84070487 A.U. after 9 cycles Convg = 0.9865D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163252 RMS 0.000027853 Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.00D+00 RLast= 2.64D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00226 0.00270 0.00317 0.00420 0.01284 Eigenvalues --- 0.01347 0.01402 0.01791 0.02041 0.02420 Eigenvalues --- 0.02533 0.02555 0.02624 0.02810 0.02848 Eigenvalues --- 0.03066 0.03143 0.03363 0.04123 0.04376 Eigenvalues --- 0.04426 0.05010 0.05204 0.05443 0.05491 Eigenvalues --- 0.05604 0.05784 0.05843 0.06031 0.06886 Eigenvalues --- 0.07139 0.07471 0.07636 0.07719 0.08583 Eigenvalues --- 0.09201 0.11609 0.12260 0.14064 0.14290 Eigenvalues --- 0.14419 0.15090 0.15908 0.15998 0.16000 Eigenvalues --- 0.16007 0.16012 0.16037 0.16087 0.16407 Eigenvalues --- 0.17263 0.19781 0.20403 0.21192 0.21510 Eigenvalues --- 0.21921 0.22159 0.23058 0.24180 0.24411 Eigenvalues --- 0.24809 0.24995 0.25056 0.25724 0.26041 Eigenvalues --- 0.27565 0.27942 0.28748 0.33553 0.33883 Eigenvalues --- 0.34017 0.34252 0.34431 0.34491 0.34557 Eigenvalues --- 0.34583 0.34667 0.35174 0.36274 0.37154 Eigenvalues --- 0.38028 0.39984 0.41914 0.44479 0.46993 Eigenvalues --- 0.49004 0.49559 0.51178 0.51370 0.54502 Eigenvalues --- 0.57024 0.60865 0.61139 0.62901 0.67565 Eigenvalues --- 0.77140 0.77676 0.93197 0.94101 0.96404 Eigenvalues --- 0.99709 1.021781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.304 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44029 -0.31583 -0.32249 0.23256 0.03524 DIIS coeff's: -0.03062 -0.05003 0.00999 -0.00407 0.00494 Cosine: 0.762 > 0.500 Length: 1.422 GDIIS step was calculated using 10 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00293923 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03455 -0.00000 0.00055 -0.00007 0.00048 3.03503 R2 3.03857 -0.00008 0.00033 -0.00019 0.00014 3.03871 R3 3.07246 0.00016 0.00063 0.00004 0.00067 3.07313 R4 2.78654 -0.00004 -0.00015 -0.00001 -0.00017 2.78637 R5 2.73201 -0.00003 0.00002 -0.00010 -0.00008 2.73192 R6 1.83667 -0.00002 -0.00011 -0.00004 -0.00015 1.83652 R7 1.83619 -0.00000 -0.00008 -0.00005 -0.00013 1.83606 R8 2.68858 0.00004 -0.00026 0.00013 -0.00012 2.68845 R9 1.83152 -0.00001 -0.00001 -0.00000 -0.00001 1.83151 R10 2.66513 0.00003 0.00077 -0.00007 0.00070 2.66583 R11 2.71359 -0.00001 -0.00017 -0.00007 -0.00023 2.71336 R12 2.31247 -0.00002 -0.00003 0.00000 -0.00003 2.31244 R13 2.30787 0.00000 0.00006 0.00001 0.00007 2.30794 R14 2.79644 -0.00010 -0.00058 -0.00018 -0.00077 2.79568 R15 2.63456 0.00011 0.00034 0.00011 0.00046 2.63502 R16 2.62067 0.00004 -0.00007 0.00006 -0.00001 2.62066 R17 2.61184 -0.00008 -0.00026 -0.00015 -0.00041 2.61143 R18 2.65924 0.00000 -0.00006 -0.00003 -0.00009 2.65915 R19 1.91646 0.00001 0.00002 -0.00005 -0.00003 1.91643 R20 2.86164 0.00001 0.00011 -0.00000 0.00011 2.86174 R21 2.07308 0.00001 -0.00002 0.00005 0.00003 2.07311 R22 2.06665 -0.00002 0.00003 -0.00003 0.00000 2.06665 R23 2.83732 0.00001 0.00003 -0.00002 0.00001 2.83733 R24 2.07104 0.00000 0.00001 -0.00001 0.00001 2.07105 R25 2.07082 -0.00000 0.00003 -0.00002 0.00001 2.07083 R26 2.06800 -0.00000 -0.00002 0.00001 -0.00001 2.06799 R27 2.90954 0.00001 -0.00012 0.00015 0.00003 2.90956 R28 2.06967 -0.00000 0.00001 -0.00003 -0.00002 2.06965 R29 2.92770 0.00005 0.00019 0.00001 0.00021 2.92791 R30 2.07533 -0.00001 0.00000 -0.00000 -0.00000 2.07533 R31 2.89445 -0.00000 -0.00002 -0.00011 -0.00013 2.89432 R32 2.06638 0.00001 0.00015 -0.00006 0.00009 2.06647 R33 2.06939 -0.00001 -0.00001 0.00001 0.00000 2.06939 R34 2.06158 -0.00002 -0.00009 0.00001 -0.00008 2.06150 R35 2.76407 -0.00004 -0.00030 -0.00011 -0.00040 2.76367 R36 2.55460 -0.00001 0.00008 -0.00002 0.00006 2.55465 R37 2.05093 -0.00000 0.00001 -0.00007 -0.00006 2.05087 A1 1.75160 -0.00002 -0.00025 -0.00012 -0.00037 1.75123 A2 1.76839 -0.00001 -0.00000 0.00007 0.00007 1.76846 A3 2.07692 0.00002 0.00008 0.00009 0.00017 2.07709 A4 1.85131 0.00002 -0.00025 0.00018 -0.00007 1.85124 A5 1.98950 0.00000 0.00032 0.00001 0.00033 1.98983 A6 1.99335 -0.00001 0.00002 -0.00021 -0.00019 1.99316 A7 2.07529 0.00004 -0.00048 0.00020 -0.00028 2.07502 A8 1.95826 -0.00002 -0.00056 0.00006 -0.00050 1.95776 A9 1.91411 -0.00001 -0.00038 -0.00002 -0.00040 1.91370 A10 1.88996 0.00000 0.00017 -0.00008 0.00009 1.89005 A11 1.94926 -0.00001 -0.00025 -0.00019 -0.00040 1.94886 A12 2.08452 0.00002 -0.00005 0.00001 -0.00005 2.08448 A13 2.08604 0.00000 -0.00007 -0.00005 -0.00013 2.08592 A14 2.10769 -0.00003 -0.00008 -0.00012 -0.00020 2.10749 A15 2.24643 0.00002 0.00013 -0.00002 0.00011 2.24654 A16 2.00821 -0.00000 0.00003 0.00005 0.00008 2.00829 A17 2.02837 -0.00002 -0.00016 -0.00003 -0.00019 2.02818 A18 1.89891 -0.00001 0.00014 -0.00003 0.00011 1.89903 A19 1.89742 0.00001 0.00006 -0.00000 0.00006 1.89748 A20 1.91632 -0.00000 0.00006 0.00001 0.00007 1.91639 A21 1.91617 -0.00002 0.00025 -0.00022 0.00003 1.91620 A22 1.91835 0.00002 -0.00048 0.00017 -0.00030 1.91805 A23 1.91644 0.00000 -0.00002 0.00006 0.00004 1.91648 A24 1.93414 0.00000 -0.00001 0.00001 0.00001 1.93415 A25 1.93389 -0.00001 0.00011 -0.00007 0.00004 1.93393 A26 1.94340 -0.00000 -0.00004 0.00000 -0.00003 1.94337 A27 1.85940 0.00000 -0.00010 0.00006 -0.00004 1.85936 A28 1.89517 0.00000 0.00002 0.00001 0.00003 1.89520 A29 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89525 A30 1.92106 0.00001 -0.00035 -0.00009 -0.00043 1.92062 A31 1.87943 0.00002 -0.00010 0.00009 -0.00000 1.87942 A32 1.90018 -0.00003 0.00008 -0.00033 -0.00026 1.89992 A33 2.02090 -0.00003 0.00058 -0.00008 0.00049 2.02139 A34 1.80984 0.00002 0.00028 0.00014 0.00042 1.81025 A35 1.92971 0.00001 -0.00050 0.00025 -0.00025 1.92946 A36 1.91192 0.00001 -0.00013 0.00010 -0.00003 1.91188 A37 1.87572 0.00000 -0.00027 0.00022 -0.00003 1.87569 A38 1.89921 -0.00000 0.00045 -0.00029 0.00015 1.89936 A39 1.96974 0.00000 -0.00025 0.00002 -0.00024 1.96950 A40 1.91283 -0.00001 0.00027 -0.00005 0.00023 1.91306 A41 1.89296 0.00000 -0.00005 -0.00002 -0.00008 1.89288 A42 1.96577 -0.00000 0.00006 0.00011 0.00015 1.96592 A43 1.90590 -0.00001 0.00006 -0.00003 0.00002 1.90592 A44 1.93720 -0.00000 0.00005 0.00003 0.00008 1.93728 A45 1.79888 0.00000 -0.00018 -0.00011 -0.00028 1.79860 A46 1.92811 -0.00000 -0.00014 0.00009 -0.00004 1.92806 A47 1.92320 0.00001 0.00014 -0.00010 0.00004 1.92324 A48 1.84307 -0.00001 -0.00010 -0.00003 -0.00012 1.84295 A49 1.90552 0.00002 -0.00004 0.00026 0.00022 1.90574 A50 1.96820 -0.00000 0.00000 -0.00008 -0.00008 1.96812 A51 1.88119 -0.00001 0.00015 -0.00010 0.00005 1.88123 A52 1.97288 -0.00000 -0.00012 -0.00008 -0.00020 1.97268 A53 1.89036 0.00001 0.00011 0.00003 0.00015 1.89051 A54 2.15873 -0.00001 -0.00001 -0.00004 -0.00005 2.15867 A55 2.13442 0.00002 0.00011 -0.00001 0.00010 2.13452 A56 1.98998 -0.00001 -0.00010 0.00005 -0.00005 1.98993 A57 2.10466 -0.00001 -0.00009 -0.00004 -0.00014 2.10452 A58 2.19550 -0.00000 0.00008 -0.00001 0.00007 2.19557 A59 1.98302 0.00001 0.00002 0.00005 0.00007 1.98309 A60 2.05835 0.00001 0.00016 0.00005 0.00021 2.05856 A61 2.16146 -0.00002 -0.00017 -0.00003 -0.00021 2.16125 A62 2.06336 0.00001 0.00002 -0.00002 0.00000 2.06336 A63 2.17496 -0.00001 -0.00000 0.00003 0.00003 2.17499 A64 1.99440 -0.00000 0.00001 0.00000 0.00001 1.99441 A65 2.11381 0.00001 -0.00001 -0.00003 -0.00004 2.11377 D1 -3.13331 -0.00009 -0.00176 -0.00164 -0.00341 -3.13671 D2 1.24953 -0.00010 -0.00143 -0.00182 -0.00325 1.24628 D3 -0.95127 -0.00009 -0.00150 -0.00167 -0.00318 -0.95445 D4 -0.79517 0.00009 0.00235 0.00249 0.00484 -0.79033 D5 1.03901 0.00007 0.00219 0.00258 0.00477 1.04378 D6 -3.03569 0.00008 0.00225 0.00246 0.00470 -3.03099 D7 -2.63914 -0.00002 0.00139 0.00123 0.00262 -2.63652 D8 1.82208 0.00001 0.00173 0.00129 0.00302 1.82510 D9 -0.38407 -0.00001 0.00150 0.00128 0.00277 -0.38130 D10 3.01247 0.00001 0.00036 0.00031 0.00067 3.01314 D11 0.92624 0.00003 -0.00006 0.00059 0.00054 0.92678 D12 -1.17061 0.00002 -0.00010 0.00052 0.00041 -1.17020 D13 -1.44461 -0.00003 0.00203 -0.00174 0.00029 -1.44431 D14 2.85127 -0.00002 0.00219 -0.00164 0.00053 2.85180 D15 0.72764 -0.00003 0.00193 -0.00152 0.00041 0.72805 D16 -2.20085 0.00002 -0.00186 0.00032 -0.00154 -2.20239 D17 0.01674 0.00000 -0.00143 0.00022 -0.00122 0.01552 D18 2.10952 0.00001 -0.00205 0.00038 -0.00167 2.10785 D19 2.36178 0.00001 0.00180 0.00008 0.00188 2.36366 D20 0.21595 0.00000 0.00236 -0.00015 0.00221 0.21816 D21 -1.83050 0.00000 0.00233 -0.00009 0.00224 -1.82826 D22 1.14946 -0.00000 -0.00093 -0.00001 -0.00094 1.14851 D23 -0.98665 -0.00001 -0.00095 -0.00000 -0.00095 -0.98761 D24 -3.10346 -0.00002 -0.00086 -0.00036 -0.00122 -3.10468 D25 -1.88648 0.00004 0.00134 0.00161 0.00296 -1.88352 D26 2.26059 0.00003 0.00133 0.00163 0.00295 2.26354 D27 0.14379 0.00002 0.00142 0.00127 0.00268 0.14647 D28 0.07203 0.00003 0.00161 0.00136 0.00297 0.07500 D29 -3.08141 0.00002 0.00210 0.00108 0.00318 -3.07823 D30 3.10663 -0.00000 -0.00070 -0.00028 -0.00098 3.10565 D31 -0.04682 -0.00001 -0.00020 -0.00057 -0.00077 -0.04758 D32 3.07973 -0.00003 -0.00212 -0.00115 -0.00327 3.07647 D33 -0.06774 -0.00004 -0.00244 -0.00145 -0.00389 -0.07164 D34 0.04523 0.00001 0.00018 0.00050 0.00068 0.04591 D35 -3.10225 0.00000 -0.00014 0.00019 0.00005 -3.10220 D36 -3.12521 0.00000 0.00061 0.00019 0.00081 -3.12440 D37 0.02805 0.00002 0.00013 0.00048 0.00060 0.02865 D38 -0.00515 0.00001 0.00092 0.00053 0.00145 -0.00370 D39 -3.13508 0.00003 0.00043 0.00081 0.00125 -3.13383 D40 3.13471 0.00001 0.00001 0.00032 0.00033 3.13504 D41 -0.00308 -0.00001 -0.00001 -0.00023 -0.00025 -0.00333 D42 0.01487 0.00000 -0.00031 -0.00002 -0.00033 0.01454 D43 -3.12292 -0.00002 -0.00033 -0.00058 -0.00090 -3.12383 D44 1.19858 -0.00000 0.00002 0.00004 0.00005 1.19862 D45 -2.99555 0.00001 -0.00058 0.00040 -0.00017 -2.99572 D46 -0.88396 0.00000 -0.00062 0.00036 -0.00026 -0.88423 D47 -3.01010 -0.00001 0.00032 -0.00011 0.00020 -3.00990 D48 -0.92104 0.00000 -0.00028 0.00026 -0.00001 -0.92106 D49 1.19054 -0.00000 -0.00032 0.00021 -0.00011 1.19043 D50 -0.90027 -0.00000 0.00015 -0.00007 0.00007 -0.90020 D51 1.18879 0.00000 -0.00045 0.00030 -0.00014 1.18865 D52 -2.98281 -0.00000 -0.00049 0.00025 -0.00024 -2.98305 D53 1.03749 -0.00001 -0.00052 -0.00024 -0.00075 1.03674 D54 -2.11106 -0.00000 -0.00013 -0.00011 -0.00024 -2.11130 D55 -1.02282 -0.00001 -0.00046 -0.00028 -0.00073 -1.02355 D56 2.11182 -0.00000 -0.00008 -0.00015 -0.00022 2.11159 D57 -3.13422 -0.00000 -0.00052 -0.00022 -0.00073 -3.13495 D58 0.00041 0.00000 -0.00013 -0.00009 -0.00022 0.00019 D59 -0.24309 -0.00001 -0.00009 -0.00020 -0.00030 -0.24339 D60 1.77536 -0.00002 0.00001 -0.00021 -0.00020 1.77516 D61 -2.40566 0.00000 0.00012 -0.00003 0.00009 -2.40557 D62 1.91492 -0.00000 -0.00022 -0.00030 -0.00052 1.91440 D63 -2.34981 -0.00001 -0.00012 -0.00031 -0.00043 -2.35023 D64 -0.24765 0.00001 -0.00001 -0.00013 -0.00014 -0.24779 D65 -2.31707 0.00001 0.00016 -0.00000 0.00016 -2.31691 D66 -0.29861 0.00000 0.00026 -0.00000 0.00026 -0.29836 D67 1.80355 0.00002 0.00038 0.00017 0.00055 1.80409 D68 -2.40339 -0.00000 -0.00228 0.00006 -0.00222 -2.40561 D69 -0.35173 -0.00001 -0.00229 0.00000 -0.00229 -0.35402 D70 1.70256 0.00000 -0.00228 -0.00013 -0.00241 1.70015 D71 1.76999 -0.00002 -0.00177 -0.00024 -0.00201 1.76797 D72 -2.46154 -0.00002 -0.00179 -0.00029 -0.00208 -2.46362 D73 -0.40725 -0.00001 -0.00178 -0.00042 -0.00220 -0.40945 D74 -0.35287 -0.00000 -0.00192 -0.00018 -0.00210 -0.35496 D75 1.69879 -0.00001 -0.00193 -0.00023 -0.00216 1.69663 D76 -2.53010 0.00000 -0.00193 -0.00036 -0.00228 -2.53239 D77 2.44584 0.00000 0.00142 0.00011 0.00153 2.44737 D78 0.41081 -0.00001 0.00144 -0.00013 0.00131 0.41212 D79 -1.67772 -0.00001 0.00128 -0.00006 0.00122 -1.67650 D80 0.35247 0.00001 0.00142 0.00006 0.00149 0.35396 D81 -1.68256 -0.00000 0.00145 -0.00018 0.00127 -1.68129 D82 2.51209 -0.00001 0.00129 -0.00010 0.00119 2.51328 D83 -1.70527 0.00000 0.00161 0.00006 0.00167 -1.70360 D84 2.54288 -0.00001 0.00164 -0.00018 0.00145 2.54434 D85 0.45435 -0.00001 0.00147 -0.00011 0.00137 0.45572 D86 -0.00617 -0.00001 0.00031 -0.00038 -0.00007 -0.00624 D87 -3.14120 -0.00002 -0.00005 -0.00051 -0.00056 3.14143 D88 3.13140 0.00001 0.00033 0.00020 0.00053 3.13193 D89 -0.00364 0.00001 -0.00003 0.00008 0.00005 -0.00358 D90 3.13125 -0.00001 -0.00044 -0.00036 -0.00080 3.13045 D91 -0.00407 -0.00000 -0.00010 -0.00004 -0.00013 -0.00421 D92 -0.01732 -0.00001 -0.00006 -0.00023 -0.00029 -0.01760 D93 3.13054 0.00000 0.00029 0.00010 0.00038 3.13092 Item Value Threshold Converged? Maximum Force 0.000163 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.011964 0.010000 NO RMS Displacement 0.002939 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606071 0.000000 3 O 1.608016 2.468219 0.000000 4 O 1.626230 2.499983 2.584167 0.000000 5 O 5.812239 4.531026 6.867240 6.508977 0.000000 6 O 4.435456 2.900366 5.089891 4.659997 3.557631 7 O 1.474486 2.655255 2.586354 2.604725 5.959765 8 O 5.504759 4.498945 6.688770 5.016676 4.307796 9 O 8.752890 7.924174 9.455540 7.735991 8.517306 10 N 6.289662 4.958028 7.041091 5.986888 4.761596 11 N 6.948582 6.016305 7.861656 6.120224 6.328453 12 C 2.629242 1.445671 3.851395 3.121278 3.405662 13 C 9.204291 8.074442 9.568108 8.557030 8.488365 14 C 5.783287 4.271078 6.495386 5.872175 3.590456 15 C 3.920939 2.407237 4.829597 4.468535 2.474169 16 C 5.161659 3.800577 6.258633 5.577023 1.422667 17 C 6.243100 4.759150 7.171856 6.490754 2.408958 18 C 6.075045 4.970609 7.048382 5.518827 4.969710 19 C 7.898824 6.935190 8.614077 7.041322 7.376345 20 C 8.001248 6.853484 8.537618 7.369259 7.165769 21 C 7.244892 5.939883 7.785836 6.860505 5.984548 22 H 2.170181 2.535043 0.971845 2.778006 6.961034 23 H 2.156648 3.314307 3.112332 0.971600 7.100379 24 H 5.554808 4.477406 6.715855 6.312057 0.969192 25 H 7.084748 6.332086 8.107616 6.110151 6.731625 26 H 2.815332 2.076374 4.188703 3.522349 3.209723 27 H 2.937088 2.087375 4.254591 2.820450 3.969358 28 H 10.110351 8.974870 10.559538 9.420851 9.039449 29 H 9.240668 8.248885 9.505908 8.470450 9.182617 30 H 9.395267 8.174725 9.641485 8.909924 8.483985 31 H 6.457278 4.901011 6.958384 6.636369 4.177666 32 H 4.091524 2.581853 4.762814 4.971742 2.494072 33 H 5.155392 4.010919 6.444211 5.344890 2.082001 34 H 6.856750 5.316122 7.663551 7.290162 2.402653 35 H 6.986360 5.588036 8.020914 7.059498 2.997360 36 H 7.562457 6.165633 7.946274 7.361942 6.087750 6 7 8 9 10 6 O 0.000000 7 O 5.435841 0.000000 8 O 3.025245 6.216005 0.000000 9 O 6.109967 9.843771 4.566602 0.000000 10 N 2.368394 7.312196 2.309625 4.053737 0.000000 11 N 4.212092 7.916710 2.283478 2.284805 2.328605 12 C 2.410335 3.239693 3.382371 7.366599 4.230000 13 C 5.742556 10.464892 5.594030 2.899995 3.815639 14 C 1.410697 6.713857 2.814327 5.530921 1.479408 15 C 1.435850 4.590665 3.269615 7.159447 3.448741 16 C 2.407885 5.577548 2.959584 7.162006 3.465694 17 C 2.383309 6.879950 2.959872 6.404059 2.557973 18 C 2.987355 6.988283 1.223692 3.592219 1.394392 19 C 4.937887 8.996128 3.612325 1.221310 2.835191 20 C 4.511180 9.186550 4.092946 2.391626 2.425039 21 C 3.346440 8.395473 3.552888 3.562379 1.386794 22 H 4.724048 3.415092 6.504817 8.911426 6.580879 23 H 5.538353 2.627067 5.563220 8.258971 6.767338 24 H 4.103705 5.474734 4.602330 9.019225 5.420713 25 H 4.885862 7.949450 2.468152 2.480425 3.235121 26 H 3.356238 2.883310 3.963486 8.219656 5.104427 27 H 2.600192 3.630991 2.617966 6.528642 3.844434 28 H 6.565567 11.322920 6.070820 2.897110 4.447255 29 H 6.196428 10.556277 6.054320 2.891125 4.452088 30 H 5.733704 10.681465 6.093456 3.973119 4.040930 31 H 2.046534 7.454575 3.853914 5.883808 2.038802 32 H 2.070126 4.671431 4.353418 8.105081 4.265913 33 H 2.978325 5.465872 2.387645 6.867548 3.622211 34 H 2.976662 7.451749 4.053990 7.242868 3.354235 35 H 3.245908 7.577014 2.791841 6.021922 2.641909 36 H 3.463650 8.740698 4.388056 4.495726 2.082869 11 12 13 14 15 11 N 0.000000 12 C 5.250208 0.000000 13 C 3.780753 7.731479 0.000000 14 C 3.701678 3.533902 4.988475 0.000000 15 C 5.052151 1.514370 7.080636 2.355220 0.000000 16 C 4.959023 2.552594 7.261627 2.446261 1.549385 17 C 4.398434 3.685603 6.142554 1.539674 2.412110 18 C 1.381910 4.077470 4.370790 2.481999 3.722781 19 C 1.407161 6.340778 2.539947 4.311929 6.013226 20 C 2.401708 6.373642 1.501453 3.750851 5.770502 21 C 2.667425 5.428215 2.518329 2.476546 4.624440 22 H 7.452089 3.949463 8.846965 6.104276 4.735651 23 H 6.681602 3.803886 9.311322 6.706676 5.240205 24 H 6.770954 3.335457 9.211182 4.338033 2.820852 25 H 1.014132 5.516581 4.592644 4.502142 5.542620 26 H 6.032801 1.097040 8.720961 4.340713 2.149834 27 H 4.420501 1.093623 7.226206 3.537524 2.148619 28 H 4.132441 8.517322 1.095952 5.672074 7.840433 29 H 4.123554 8.046862 1.095835 5.649449 7.559208 30 H 4.557295 7.909117 1.094331 4.958232 7.110590 31 H 4.365086 4.377621 4.767884 1.095213 3.087993 32 H 6.064280 2.148431 7.748079 2.972189 1.098217 33 H 4.596319 2.592895 7.403035 3.008625 2.186649 34 H 5.365008 4.367564 6.632186 2.162926 2.936556 35 H 4.066859 4.398502 6.012730 2.204662 3.326555 36 H 3.749720 5.776067 2.766867 2.580271 4.785814 16 17 18 19 20 16 C 0.000000 17 C 1.531606 0.000000 18 C 3.589462 3.095148 0.000000 19 C 6.025218 5.226331 2.514430 0.000000 20 C 5.886197 4.862977 2.869508 1.462471 0.000000 21 C 4.762574 3.679750 2.417637 2.415826 1.351864 22 H 6.235759 6.961372 6.699050 8.075458 7.907053 23 H 6.225837 7.224616 6.161420 7.651164 8.109120 24 H 1.956741 3.235027 5.437331 7.918469 7.837765 25 H 5.383320 5.025537 2.031166 2.066143 3.319627 26 H 2.740016 4.144226 4.848579 7.216617 7.325819 27 H 2.862096 3.804247 3.382065 5.582689 5.823264 28 H 7.844683 6.651997 4.869416 2.829961 2.150612 29 H 7.897765 6.908546 4.858976 2.824423 2.150366 30 H 7.349016 6.149113 4.886296 3.467664 2.155954 31 H 3.276877 2.180348 3.326682 4.675147 3.783739 32 H 2.164234 2.955032 4.736304 6.934903 6.535478 33 H 1.093529 2.167470 3.315724 5.819754 5.948799 34 H 2.137687 1.095074 4.108608 6.054596 5.497577 35 H 2.200673 1.090900 2.913621 4.916906 4.716347 36 H 5.009574 3.821654 3.356417 3.420573 2.126371 21 22 23 24 25 21 C 0.000000 22 H 7.187830 0.000000 23 H 7.672006 3.479346 0.000000 24 H 6.709300 6.942392 6.798379 0.000000 25 H 3.681456 7.777976 6.538709 7.056777 0.000000 26 H 6.373713 4.513368 3.992790 2.833649 6.194018 27 H 5.053216 4.283233 3.446038 3.925654 4.568292 28 H 3.237742 9.867558 10.135929 9.771334 4.836829 29 H 3.237600 8.744668 9.192204 9.853879 4.821071 30 H 2.654466 8.880676 9.727985 9.269484 5.455075 31 H 2.432224 6.473025 7.522036 5.019130 5.267426 32 H 5.307634 4.699758 5.754693 2.843989 6.606921 33 H 4.998708 6.490513 5.873653 2.230563 4.829690 34 H 4.242844 7.446725 8.053733 3.359182 6.048906 35 H 3.716306 7.820609 7.727117 3.730540 4.616325 36 H 1.085273 7.297949 8.233880 6.892438 4.763281 26 27 28 29 30 26 H 0.000000 27 H 1.792360 0.000000 28 H 9.459794 7.965839 0.000000 29 H 9.071579 7.488222 1.756563 0.000000 30 H 8.913601 7.544093 1.778550 1.778483 0.000000 31 H 5.199235 4.503080 5.478575 5.485563 4.503432 32 H 2.534783 3.051944 8.544851 8.239259 7.643332 33 H 2.637524 2.556629 7.919984 7.995635 7.646005 34 H 4.745576 4.683641 7.125994 7.461662 6.474399 35 H 4.790171 4.303871 6.358047 6.842133 6.134266 36 H 6.729213 5.589258 3.532955 3.530982 2.447337 31 32 33 34 35 31 H 0.000000 32 H 3.397745 0.000000 33 H 3.996463 3.013493 0.000000 34 H 2.304522 3.099021 2.990679 0.000000 35 H 2.836440 3.984667 2.380489 1.772050 0.000000 36 H 2.060493 5.267553 5.455624 4.120759 4.027289 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.900230 -1.272105 0.076019 2 8 0 -2.763767 -0.275574 0.619012 3 8 0 -4.365291 -1.957754 1.454177 4 8 0 -3.004436 -2.385190 -0.700652 5 8 0 -1.224214 3.867344 -0.379088 6 8 0 -0.113182 0.813042 1.067833 7 8 0 -5.009594 -0.722862 -0.725076 8 8 0 1.016399 0.438638 -1.713529 9 8 0 4.714411 -2.186026 -1.175298 10 7 0 2.116268 0.545775 0.314568 11 7 0 2.878081 -0.843847 -1.391595 12 6 0 -2.065065 0.567562 -0.324865 13 6 0 5.182957 -1.351113 1.562102 14 6 0 1.123262 1.471694 0.902157 15 6 0 -1.185591 1.533445 0.441237 16 6 0 -0.550380 2.617361 -0.465529 17 6 0 0.861481 2.765380 0.109412 18 6 0 1.928346 0.073450 -0.983863 19 6 0 3.963097 -1.369080 -0.665666 20 6 0 4.065545 -0.845493 0.696018 21 6 0 3.146842 0.058337 1.104200 22 1 0 -3.609880 -2.221796 2.005648 23 1 0 -3.520041 -2.769054 -1.429216 24 1 0 -1.993415 3.839630 -0.968065 25 1 0 2.760613 -1.192720 -2.336557 26 1 0 -2.804298 1.125033 -0.913302 27 1 0 -1.451521 -0.048389 -0.988324 28 1 0 6.156464 -1.135458 1.107254 29 1 0 5.125825 -2.439603 1.675148 30 1 0 5.153845 -0.895100 2.556469 31 1 0 1.536296 1.702934 1.889791 32 1 0 -1.778013 2.034107 1.218704 33 1 0 -0.501703 2.269227 -1.501019 34 1 0 0.854112 3.615366 0.799815 35 1 0 1.616420 2.951681 -0.655716 36 1 0 3.172727 0.470011 2.108028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4184228 0.1469159 0.1245289 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1966.9909695319 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1442.84070733 A.U. after 9 cycles Convg = 0.2888D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000144018 RMS 0.000028800 Step number 18 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.72D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00226 0.00245 0.00319 0.00429 0.00750 Eigenvalues --- 0.01313 0.01414 0.01679 0.02043 0.02407 Eigenvalues --- 0.02521 0.02562 0.02616 0.02791 0.02855 Eigenvalues --- 0.03086 0.03206 0.03392 0.03592 0.04265 Eigenvalues --- 0.04421 0.05005 0.05247 0.05446 0.05476 Eigenvalues --- 0.05592 0.05784 0.05827 0.06027 0.06919 Eigenvalues --- 0.07146 0.07472 0.07635 0.07716 0.08600 Eigenvalues --- 0.09214 0.11631 0.12280 0.14092 0.14274 Eigenvalues --- 0.14434 0.15154 0.15977 0.16000 0.16003 Eigenvalues --- 0.16005 0.16018 0.16038 0.16090 0.16572 Eigenvalues --- 0.17255 0.19937 0.20598 0.21434 0.21668 Eigenvalues --- 0.21923 0.22249 0.23081 0.24143 0.24664 Eigenvalues --- 0.24957 0.24998 0.25312 0.25778 0.26089 Eigenvalues --- 0.27595 0.28119 0.28870 0.33556 0.33883 Eigenvalues --- 0.34138 0.34250 0.34433 0.34492 0.34553 Eigenvalues --- 0.34583 0.34668 0.35308 0.37058 0.37442 Eigenvalues --- 0.38455 0.40021 0.41999 0.44863 0.47024 Eigenvalues --- 0.48932 0.49610 0.51213 0.51643 0.55083 Eigenvalues --- 0.56999 0.60815 0.61481 0.63668 0.69211 Eigenvalues --- 0.77141 0.82468 0.93117 0.94080 0.97112 Eigenvalues --- 0.99142 1.027341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.420 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.16784 -0.80062 -0.72168 0.22896 0.45749 DIIS coeff's: -0.43499 0.12209 -0.04480 0.03926 -0.00378 DIIS coeff's: -0.01011 0.00035 Cosine: 0.663 > 0.500 Length: 1.994 GDIIS step was calculated using 12 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00433089 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03503 -0.00012 0.00022 -0.00005 0.00016 3.03520 R2 3.03871 -0.00014 -0.00008 -0.00013 -0.00020 3.03851 R3 3.07313 -0.00005 0.00057 -0.00007 0.00050 3.07363 R4 2.78637 0.00006 -0.00014 0.00006 -0.00008 2.78629 R5 2.73192 -0.00001 -0.00013 -0.00002 -0.00016 2.73176 R6 1.83652 0.00007 -0.00011 0.00005 -0.00006 1.83646 R7 1.83606 0.00007 -0.00007 0.00003 -0.00004 1.83601 R8 2.68845 0.00006 0.00014 -0.00004 0.00010 2.68856 R9 1.83151 -0.00001 -0.00005 0.00001 -0.00004 1.83147 R10 2.66583 -0.00005 0.00050 -0.00002 0.00048 2.66631 R11 2.71336 0.00003 -0.00014 0.00004 -0.00011 2.71325 R12 2.31244 -0.00004 -0.00005 0.00001 -0.00005 2.31240 R13 2.30794 -0.00004 0.00004 -0.00001 0.00002 2.30796 R14 2.79568 0.00003 -0.00071 0.00012 -0.00059 2.79508 R15 2.63502 0.00003 0.00047 -0.00000 0.00047 2.63549 R16 2.62066 0.00007 0.00015 0.00002 0.00017 2.62083 R17 2.61143 0.00004 -0.00047 0.00012 -0.00035 2.61108 R18 2.65915 0.00005 -0.00006 0.00006 0.00000 2.65915 R19 1.91643 0.00003 0.00000 0.00000 0.00000 1.91644 R20 2.86174 -0.00003 -0.00003 0.00004 0.00001 2.86175 R21 2.07311 0.00001 0.00009 -0.00003 0.00006 2.07316 R22 2.06665 -0.00001 -0.00007 0.00002 -0.00004 2.06661 R23 2.83733 0.00001 0.00008 -0.00002 0.00006 2.83739 R24 2.07105 -0.00000 -0.00002 0.00001 -0.00001 2.07104 R25 2.07083 -0.00000 0.00002 -0.00002 0.00000 2.07083 R26 2.06799 -0.00000 -0.00003 0.00001 -0.00001 2.06797 R27 2.90956 0.00001 -0.00004 0.00001 -0.00002 2.90954 R28 2.06965 0.00000 -0.00002 0.00000 -0.00002 2.06963 R29 2.92791 -0.00002 0.00018 -0.00012 0.00005 2.92797 R30 2.07533 0.00001 -0.00004 0.00004 0.00000 2.07533 R31 2.89432 0.00003 0.00008 0.00002 0.00011 2.89443 R32 2.06647 -0.00003 -0.00007 0.00003 -0.00004 2.06643 R33 2.06939 -0.00002 -0.00009 0.00004 -0.00005 2.06934 R34 2.06150 0.00001 -0.00003 -0.00001 -0.00004 2.06146 R35 2.76367 0.00006 -0.00038 0.00013 -0.00025 2.76342 R36 2.55465 -0.00003 0.00000 -0.00001 -0.00000 2.55465 R37 2.05087 0.00002 -0.00007 0.00003 -0.00003 2.05083 A1 1.75123 -0.00002 -0.00032 -0.00015 -0.00047 1.75076 A2 1.76846 -0.00002 0.00001 -0.00008 -0.00007 1.76839 A3 2.07709 0.00003 0.00016 0.00029 0.00045 2.07754 A4 1.85124 0.00005 0.00015 0.00015 0.00031 1.85155 A5 1.98983 -0.00001 0.00028 -0.00009 0.00018 1.99001 A6 1.99316 -0.00002 -0.00029 -0.00012 -0.00041 1.99276 A7 2.07502 0.00009 0.00010 0.00022 0.00032 2.07533 A8 1.95776 0.00002 -0.00032 0.00009 -0.00023 1.95753 A9 1.91370 0.00001 -0.00020 -0.00013 -0.00033 1.91337 A10 1.89005 -0.00000 -0.00009 0.00014 0.00004 1.89009 A11 1.94886 0.00004 -0.00006 0.00009 -0.00004 1.94881 A12 2.08448 0.00002 0.00005 -0.00018 -0.00015 2.08433 A13 2.08592 -0.00001 -0.00016 0.00007 -0.00011 2.08581 A14 2.10749 -0.00001 -0.00032 0.00004 -0.00028 2.10721 A15 2.24654 -0.00000 0.00006 0.00003 0.00010 2.24664 A16 2.00829 -0.00000 0.00013 -0.00006 0.00007 2.00836 A17 2.02818 0.00000 -0.00018 0.00003 -0.00016 2.02803 A18 1.89903 -0.00001 0.00007 -0.00004 0.00003 1.89906 A19 1.89748 0.00002 -0.00007 0.00016 0.00009 1.89757 A20 1.91639 -0.00002 -0.00001 -0.00005 -0.00006 1.91633 A21 1.91620 -0.00003 -0.00047 0.00019 -0.00028 1.91592 A22 1.91805 0.00005 0.00028 -0.00010 0.00018 1.91823 A23 1.91648 -0.00000 0.00020 -0.00016 0.00003 1.91651 A24 1.93415 -0.00000 -0.00007 0.00002 -0.00005 1.93410 A25 1.93393 -0.00001 0.00009 -0.00007 0.00002 1.93395 A26 1.94337 -0.00000 -0.00006 0.00002 -0.00005 1.94332 A27 1.85936 0.00001 0.00000 0.00002 0.00002 1.85938 A28 1.89520 0.00000 0.00004 0.00001 0.00006 1.89526 A29 1.89525 0.00000 -0.00000 -0.00000 -0.00000 1.89524 A30 1.92062 0.00006 0.00016 -0.00015 0.00002 1.92064 A31 1.87942 -0.00002 0.00003 -0.00007 -0.00007 1.87935 A32 1.89992 -0.00001 -0.00046 0.00029 -0.00016 1.89976 A33 2.02139 -0.00004 -0.00010 0.00003 -0.00007 2.02133 A34 1.81025 -0.00001 0.00020 0.00009 0.00029 1.81054 A35 1.92946 0.00003 0.00015 -0.00016 -0.00001 1.92945 A36 1.91188 0.00001 0.00012 0.00001 0.00015 1.91203 A37 1.87569 -0.00002 0.00003 -0.00005 -0.00005 1.87564 A38 1.89936 0.00001 0.00014 0.00006 0.00021 1.89958 A39 1.96950 0.00003 -0.00006 -0.00000 -0.00005 1.96945 A40 1.91306 -0.00002 -0.00007 -0.00001 -0.00009 1.91298 A41 1.89288 0.00000 -0.00015 -0.00001 -0.00016 1.89272 A42 1.96592 -0.00002 -0.00019 -0.00004 -0.00022 1.96570 A43 1.90592 0.00001 0.00006 0.00013 0.00020 1.90612 A44 1.93728 0.00000 0.00011 -0.00019 -0.00008 1.93720 A45 1.79860 0.00000 -0.00004 0.00005 -0.00001 1.79860 A46 1.92806 0.00001 -0.00005 0.00007 0.00002 1.92808 A47 1.92324 -0.00000 0.00011 -0.00001 0.00011 1.92335 A48 1.84295 0.00001 -0.00006 0.00009 0.00001 1.84296 A49 1.90574 -0.00000 0.00040 -0.00019 0.00021 1.90595 A50 1.96812 -0.00001 -0.00036 0.00007 -0.00028 1.96784 A51 1.88123 -0.00002 -0.00019 0.00021 0.00002 1.88126 A52 1.97268 0.00001 -0.00012 -0.00003 -0.00014 1.97253 A53 1.89051 0.00001 0.00034 -0.00014 0.00019 1.89070 A54 2.15867 -0.00001 -0.00007 -0.00010 -0.00018 2.15850 A55 2.13452 0.00001 0.00001 0.00016 0.00016 2.13469 A56 1.98993 0.00000 0.00006 -0.00005 0.00001 1.98994 A57 2.10452 0.00001 -0.00011 0.00001 -0.00010 2.10442 A58 2.19557 0.00000 0.00002 0.00005 0.00008 2.19564 A59 1.98309 -0.00001 0.00009 -0.00006 0.00003 1.98312 A60 2.05856 -0.00002 0.00017 -0.00007 0.00010 2.05866 A61 2.16125 0.00001 -0.00017 0.00005 -0.00012 2.16113 A62 2.06336 0.00001 0.00000 0.00002 0.00002 2.06339 A63 2.17499 0.00001 0.00006 -0.00001 0.00005 2.17504 A64 1.99441 -0.00002 -0.00003 -0.00004 -0.00007 1.99434 A65 2.11377 0.00000 -0.00003 0.00004 0.00001 2.11378 D1 -3.13671 -0.00006 -0.00391 -0.00206 -0.00597 3.14051 D2 1.24628 -0.00010 -0.00398 -0.00216 -0.00614 1.24014 D3 -0.95445 -0.00008 -0.00372 -0.00212 -0.00584 -0.96028 D4 -0.79033 0.00008 0.00500 0.00257 0.00757 -0.78276 D5 1.04378 0.00007 0.00494 0.00248 0.00741 1.05119 D6 -3.03099 0.00007 0.00487 0.00238 0.00725 -3.02374 D7 -2.63652 -0.00002 0.00206 0.00041 0.00247 -2.63405 D8 1.82510 -0.00001 0.00236 0.00056 0.00292 1.82802 D9 -0.38130 -0.00001 0.00209 0.00064 0.00273 -0.37857 D10 3.01314 0.00000 0.00083 0.00132 0.00215 3.01529 D11 0.92678 0.00003 0.00140 0.00101 0.00241 0.92919 D12 -1.17020 0.00004 0.00121 0.00114 0.00235 -1.16785 D13 -1.44431 -0.00003 -0.00307 -0.00121 -0.00429 -1.44860 D14 2.85180 -0.00003 -0.00296 -0.00133 -0.00428 2.84752 D15 0.72805 -0.00003 -0.00321 -0.00129 -0.00450 0.72356 D16 -2.20239 0.00002 -0.00007 -0.00052 -0.00058 -2.20297 D17 0.01552 -0.00000 -0.00007 -0.00064 -0.00070 0.01481 D18 2.10785 0.00001 -0.00014 -0.00071 -0.00085 2.10700 D19 2.36366 0.00003 0.00048 0.00034 0.00081 2.36447 D20 0.21816 0.00000 0.00046 0.00036 0.00081 0.21898 D21 -1.82826 0.00001 0.00055 0.00037 0.00092 -1.82734 D22 1.14851 -0.00001 -0.00171 0.00005 -0.00167 1.14684 D23 -0.98761 0.00000 -0.00179 0.00024 -0.00154 -0.98915 D24 -3.10468 -0.00000 -0.00207 0.00037 -0.00170 -3.10638 D25 -1.88352 0.00001 0.00307 0.00075 0.00382 -1.87971 D26 2.26354 0.00002 0.00300 0.00094 0.00395 2.26749 D27 0.14647 0.00001 0.00272 0.00107 0.00379 0.15026 D28 0.07500 0.00002 0.00355 0.00018 0.00373 0.07873 D29 -3.07823 -0.00000 0.00339 0.00031 0.00370 -3.07453 D30 3.10565 0.00000 -0.00129 -0.00053 -0.00182 3.10383 D31 -0.04758 -0.00002 -0.00145 -0.00040 -0.00185 -0.04943 D32 3.07647 -0.00000 -0.00385 -0.00026 -0.00410 3.07236 D33 -0.07164 -0.00001 -0.00424 -0.00062 -0.00486 -0.07649 D34 0.04591 0.00001 0.00098 0.00047 0.00145 0.04736 D35 -3.10220 0.00001 0.00059 0.00011 0.00070 -3.10150 D36 -3.12440 -0.00001 0.00088 0.00025 0.00113 -3.12327 D37 0.02865 0.00002 0.00104 0.00012 0.00116 0.02981 D38 -0.00370 -0.00001 0.00176 0.00006 0.00182 -0.00188 D39 -3.13383 0.00002 0.00192 -0.00007 0.00185 -3.13198 D40 3.13504 -0.00001 0.00004 -0.00014 -0.00011 3.13494 D41 -0.00333 -0.00000 -0.00004 0.00012 0.00008 -0.00325 D42 0.01454 -0.00001 -0.00085 0.00005 -0.00080 0.01374 D43 -3.12383 -0.00000 -0.00093 0.00031 -0.00062 -3.12445 D44 1.19862 0.00001 -0.00047 0.00055 0.00009 1.19871 D45 -2.99572 -0.00000 -0.00039 0.00050 0.00010 -2.99562 D46 -0.88423 0.00000 -0.00068 0.00048 -0.00020 -0.88443 D47 -3.00990 -0.00000 -0.00080 0.00084 0.00006 -3.00984 D48 -0.92106 -0.00001 -0.00071 0.00079 0.00007 -0.92099 D49 1.19043 -0.00000 -0.00100 0.00076 -0.00024 1.19020 D50 -0.90020 0.00001 -0.00068 0.00070 0.00003 -0.90017 D51 1.18865 -0.00000 -0.00059 0.00064 0.00004 1.18869 D52 -2.98305 0.00000 -0.00088 0.00062 -0.00026 -2.98331 D53 1.03674 -0.00000 -0.00075 -0.00021 -0.00096 1.03577 D54 -2.11130 0.00000 -0.00015 -0.00024 -0.00039 -2.11170 D55 -1.02355 -0.00000 -0.00077 -0.00020 -0.00097 -1.02452 D56 2.11159 -0.00000 -0.00016 -0.00024 -0.00040 2.11120 D57 -3.13495 -0.00000 -0.00078 -0.00017 -0.00095 -3.13590 D58 0.00019 0.00000 -0.00018 -0.00020 -0.00038 -0.00019 D59 -0.24339 0.00001 -0.00034 0.00066 0.00031 -0.24308 D60 1.77516 -0.00001 -0.00040 0.00085 0.00045 1.77561 D61 -2.40557 -0.00001 0.00007 0.00058 0.00065 -2.40492 D62 1.91440 0.00004 -0.00019 0.00042 0.00023 1.91463 D63 -2.35023 0.00002 -0.00025 0.00062 0.00037 -2.34987 D64 -0.24779 0.00002 0.00022 0.00035 0.00057 -0.24721 D65 -2.31691 0.00002 0.00011 0.00044 0.00056 -2.31635 D66 -0.29836 -0.00000 0.00005 0.00064 0.00069 -0.29766 D67 1.80409 -0.00000 0.00053 0.00037 0.00090 1.80499 D68 -2.40561 -0.00000 -0.00060 -0.00010 -0.00070 -2.40631 D69 -0.35402 0.00001 -0.00065 0.00007 -0.00058 -0.35460 D70 1.70015 0.00001 -0.00057 0.00012 -0.00044 1.69971 D71 1.76797 -0.00001 -0.00074 -0.00008 -0.00082 1.76715 D72 -2.46362 -0.00000 -0.00079 0.00010 -0.00070 -2.46431 D73 -0.40945 -0.00000 -0.00071 0.00015 -0.00056 -0.41001 D74 -0.35496 -0.00000 -0.00050 -0.00006 -0.00056 -0.35553 D75 1.69663 0.00001 -0.00055 0.00012 -0.00044 1.69619 D76 -2.53239 0.00001 -0.00046 0.00017 -0.00030 -2.53269 D77 2.44737 -0.00001 0.00036 -0.00035 0.00000 2.44738 D78 0.41212 -0.00001 0.00002 -0.00027 -0.00025 0.41187 D79 -1.67650 -0.00001 -0.00020 -0.00022 -0.00042 -1.67692 D80 0.35396 -0.00000 0.00058 -0.00040 0.00017 0.35413 D81 -1.68129 0.00000 0.00024 -0.00032 -0.00009 -1.68137 D82 2.51328 -0.00000 0.00001 -0.00027 -0.00026 2.51302 D83 -1.70360 -0.00001 0.00061 -0.00051 0.00010 -1.70349 D84 2.54434 -0.00000 0.00027 -0.00043 -0.00015 2.54418 D85 0.45572 -0.00001 0.00004 -0.00037 -0.00033 0.45539 D86 -0.00624 -0.00000 -0.00007 0.00016 0.00009 -0.00615 D87 3.14143 -0.00000 -0.00064 0.00020 -0.00044 3.14099 D88 3.13193 -0.00001 0.00001 -0.00011 -0.00010 3.13183 D89 -0.00358 -0.00001 -0.00056 -0.00008 -0.00064 -0.00422 D90 3.13045 0.00000 -0.00050 -0.00017 -0.00067 3.12978 D91 -0.00421 0.00001 -0.00009 0.00022 0.00013 -0.00408 D92 -0.01760 0.00000 0.00010 -0.00020 -0.00010 -0.01770 D93 3.13092 0.00001 0.00052 0.00018 0.00070 3.13162 Item Value Threshold Converged? Maximum Force 0.000144 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.019220 0.010000 NO RMS Displacement 0.004329 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606157 0.000000 3 O 1.607908 2.467714 0.000000 4 O 1.626496 2.500183 2.584592 0.000000 5 O 5.812645 4.530429 6.868976 6.504559 0.000000 6 O 4.435074 2.900521 5.087047 4.657926 3.557730 7 O 1.474443 2.655643 2.586380 2.604576 5.963352 8 O 5.505625 4.500338 6.686037 5.012720 4.307530 9 O 8.745344 7.919328 9.440218 7.725872 8.518384 10 N 6.289816 4.958989 7.037002 5.984884 4.761552 11 N 6.944638 6.014019 7.851792 6.112782 6.329010 12 C 2.629490 1.445587 3.850987 3.117876 3.405084 13 C 9.196859 8.069441 9.552917 8.549155 8.489607 14 C 5.783347 4.271575 6.492661 5.869964 3.590658 15 C 3.921256 2.407199 4.829329 4.465758 2.474057 16 C 5.162108 3.800514 6.258770 5.572752 1.422722 17 C 6.243396 4.759332 7.170722 6.487226 2.409220 18 C 6.074038 4.970606 7.042784 5.514232 4.969949 19 C 7.892754 6.931310 8.600973 7.032802 7.377279 20 C 7.995426 6.849663 8.524930 7.362115 7.166799 21 C 7.241750 5.938067 7.777164 6.856199 5.985217 22 H 2.169909 2.531168 0.971814 2.781505 6.956671 23 H 2.156647 3.313828 3.113823 0.971577 7.094453 24 H 5.557889 4.479362 6.721429 6.308926 0.969172 25 H 7.081330 6.330343 8.098337 6.102495 6.732162 26 H 2.816749 2.076391 4.190924 3.518923 3.208525 27 H 2.936260 2.087245 4.251708 2.814945 3.968946 28 H 10.103535 8.970673 10.544904 9.412548 9.042585 29 H 9.230626 8.241688 9.487144 8.460962 9.182251 30 H 9.388688 8.170295 9.627624 8.903602 8.484977 31 H 6.456848 4.900989 6.955153 6.634766 4.177646 32 H 4.092384 2.581849 4.764527 4.970356 2.493797 33 H 5.155801 4.010933 6.443883 5.339462 2.081976 34 H 6.857165 5.316218 7.663293 7.287171 2.402940 35 H 6.986415 5.588091 8.019142 7.055015 2.997701 36 H 7.560119 6.164432 7.938898 7.359230 6.088320 6 7 8 9 10 6 O 0.000000 7 O 5.437781 0.000000 8 O 3.025069 6.221659 0.000000 9 O 6.106657 9.841099 4.566448 0.000000 10 N 2.368351 7.315776 2.309719 4.053810 0.000000 11 N 4.209818 7.917668 2.283393 2.284750 2.328666 12 C 2.410416 3.242920 3.383759 7.363613 4.230957 13 C 5.739323 10.461169 5.594003 2.900096 3.815717 14 C 1.410949 6.716817 2.814148 5.530434 1.479094 15 C 1.435792 4.593574 3.269942 7.157159 3.448847 16 C 2.407821 5.581694 2.959327 7.162261 3.465569 17 C 2.383437 6.883732 2.959409 6.405838 2.557646 18 C 2.986434 6.991723 1.223668 3.592035 1.394641 19 C 4.934901 8.994723 3.612256 1.221321 2.835262 20 C 4.508307 9.184709 4.092893 2.391564 2.425152 21 C 3.344660 8.395746 3.552916 3.562324 1.386885 22 H 4.716014 3.414665 6.498100 8.893385 6.572218 23 H 5.535949 2.626031 5.558971 8.249597 6.765324 24 H 4.105143 5.481168 4.601184 9.018988 5.420522 25 H 4.883971 7.951286 2.468181 2.480178 3.235242 26 H 3.356174 2.888341 3.964931 8.217546 5.105210 27 H 2.600465 3.634106 2.619988 6.525994 3.846135 28 H 6.563204 11.320363 6.070964 2.896559 4.447255 29 H 6.191763 10.549704 6.054141 2.891970 4.452274 30 H 5.730856 10.677999 6.093341 3.973188 4.040864 31 H 2.046627 7.456386 3.853858 5.883914 2.038752 32 H 2.070232 4.673668 4.353640 8.102528 4.265734 33 H 2.978057 5.470929 2.387405 6.868127 3.622221 34 H 2.977100 7.455059 4.053498 7.245118 3.353898 35 H 3.245724 7.581208 2.790728 6.025340 2.641275 36 H 3.462585 8.741050 4.388100 4.495658 2.082890 11 12 13 14 15 11 N 0.000000 12 C 5.248845 0.000000 13 C 3.780751 7.728495 0.000000 14 C 3.701221 3.534457 4.988080 0.000000 15 C 5.050784 1.514375 7.078296 2.355346 0.000000 16 C 4.959100 2.552580 7.261997 2.446309 1.549413 17 C 4.399406 3.685891 6.144571 1.539662 2.412172 18 C 1.381723 4.077746 4.370801 2.481831 3.722475 19 C 1.407162 6.338415 2.539940 4.311449 6.011260 20 C 2.401620 6.371356 1.501483 3.750481 5.768578 21 C 2.667359 5.427246 2.518272 2.476269 4.623321 22 H 7.438866 3.944820 8.828079 6.096185 4.729867 23 H 6.674611 3.799810 9.304243 6.704092 5.236666 24 H 6.770385 3.336674 9.211741 4.338620 2.822725 25 H 1.014135 5.515632 4.592559 4.501800 5.541581 26 H 6.032069 1.097071 8.718630 4.340986 2.149659 27 H 4.419490 1.093600 7.223921 3.538607 2.148737 28 H 4.132220 8.515297 1.095945 5.672499 7.839297 29 H 4.123837 8.042068 1.095836 5.648206 7.555194 30 H 4.557203 7.906467 1.094324 4.957785 7.108409 31 H 4.365071 4.377711 4.768081 1.095203 3.087676 32 H 6.062787 2.148372 7.745254 2.972041 1.098218 33 H 4.596665 2.593000 7.403710 3.008679 2.186672 34 H 5.366140 4.367709 6.634856 2.163047 2.936659 35 H 4.068711 4.398667 6.016502 2.204437 3.326467 36 H 3.749639 5.775510 2.766747 2.580144 4.785021 16 17 18 19 20 16 C 0.000000 17 C 1.531665 0.000000 18 C 3.589497 3.095475 0.000000 19 C 6.025453 5.227906 2.514320 0.000000 20 C 5.886510 4.864715 2.869489 1.462341 0.000000 21 C 4.762783 3.680851 2.417737 2.415728 1.351862 22 H 6.230172 6.954415 6.689449 8.059045 7.890454 23 H 6.220475 7.220260 6.156909 7.643337 8.102639 24 H 1.956805 3.234738 5.436787 7.918317 7.838075 25 H 5.383445 5.026351 2.031045 2.066050 3.319474 26 H 2.739712 4.144164 4.849065 7.215006 7.324131 27 H 2.862228 3.804982 3.382883 5.580753 5.821588 28 H 7.846521 6.655426 4.869411 2.829571 2.150601 29 H 7.896773 6.909535 4.858998 2.824875 2.150410 30 H 7.349219 6.150764 4.886242 3.467589 2.155942 31 H 3.276724 2.180322 3.326818 4.675214 3.783966 32 H 2.164139 2.954757 4.735881 6.932692 6.533211 33 H 1.093509 2.167587 3.315882 5.820302 5.949376 34 H 2.137736 1.095047 4.108955 6.056531 5.499780 35 H 2.200610 1.090878 2.913957 4.919923 4.719547 36 H 5.009759 3.822478 3.356538 3.420452 2.126359 21 22 23 24 25 21 C 0.000000 22 H 7.174691 0.000000 23 H 7.668062 3.484683 0.000000 24 H 6.709675 6.942017 6.793304 0.000000 25 H 3.681402 7.765885 6.531398 7.055979 0.000000 26 H 6.372992 4.511203 3.988115 2.834287 6.193741 27 H 5.052959 4.277170 3.440267 3.925909 4.567572 28 H 3.237784 9.849040 10.128254 9.773402 4.836287 29 H 3.237452 8.722953 9.183824 9.852938 4.821480 30 H 2.654311 8.862887 9.722369 9.270106 5.454935 31 H 2.432438 6.464349 7.520102 5.019757 5.267455 32 H 5.306177 4.695546 5.752348 2.846901 6.605799 33 H 4.999110 6.484977 5.867068 2.229303 4.830062 34 H 4.244219 7.440311 8.049761 3.359199 6.049838 35 H 3.718215 7.813176 7.721775 3.729232 4.617759 36 H 1.085255 7.285881 8.231399 6.893113 4.763220 26 27 28 29 30 26 H 0.000000 27 H 1.792386 0.000000 28 H 9.458615 7.964212 0.000000 29 H 9.067443 7.484385 1.756570 0.000000 30 H 8.911415 7.542242 1.778576 1.778476 0.000000 31 H 5.198974 4.503861 5.479655 5.484870 4.503522 32 H 2.534409 3.051989 8.543411 8.234539 7.640611 33 H 2.637592 2.556732 7.921994 7.995141 7.646476 34 H 4.745207 4.684233 7.130354 7.463148 6.476701 35 H 4.790094 4.304445 6.363312 6.845156 6.137437 36 H 6.728684 5.589466 3.532992 3.530700 2.447109 31 32 33 34 35 31 H 0.000000 32 H 3.396986 0.000000 33 H 3.996418 3.013476 0.000000 34 H 2.304603 3.098740 2.990726 0.000000 35 H 2.836538 3.984349 2.380440 1.772136 0.000000 36 H 2.060781 5.266344 5.455953 4.121882 4.028670 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.897593 -1.274276 0.076393 2 8 0 -2.762957 -0.275543 0.619414 3 8 0 -4.354750 -1.966619 1.453723 4 8 0 -3.000085 -2.380881 -0.708078 5 8 0 -1.226605 3.868445 -0.376460 6 8 0 -0.112277 0.813683 1.067197 7 8 0 -5.011925 -0.726734 -0.718871 8 8 0 1.017006 0.443501 -1.714660 9 8 0 4.709247 -2.188799 -1.175406 10 7 0 2.117314 0.549600 0.313360 11 7 0 2.876205 -0.842326 -1.392310 12 6 0 -2.065297 0.568679 -0.324132 13 6 0 5.178005 -1.355931 1.562686 14 6 0 1.123738 1.473781 0.901933 15 6 0 -1.185514 1.534117 0.442186 16 6 0 -0.551504 2.619168 -0.464113 17 6 0 0.860525 2.767896 0.110388 18 6 0 1.928364 0.076849 -0.985034 19 6 0 3.959593 -1.370239 -0.665892 20 6 0 4.062358 -0.847467 0.695941 21 6 0 3.145878 0.058806 1.103695 22 1 0 -3.596233 -2.223553 2.004232 23 1 0 -3.516233 -2.761991 -1.437672 24 1 0 -1.993778 3.841842 -0.968095 25 1 0 2.759023 -1.190258 -2.337657 26 1 0 -2.805103 1.126752 -0.911335 27 1 0 -1.452268 -0.046488 -0.988758 28 1 0 6.152273 -1.143196 1.108109 29 1 0 5.117755 -2.444211 1.676151 30 1 0 5.149743 -0.899438 2.556850 31 1 0 1.536456 1.704579 1.889792 32 1 0 -1.777603 2.033958 1.220437 33 1 0 -0.503091 2.271854 -1.499869 34 1 0 0.852818 3.617433 0.801297 35 1 0 1.614927 2.955043 -0.655032 36 1 0 3.172471 0.470524 2.107468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4178213 0.1471088 0.1246197 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.1410689782 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1442.84071030 A.U. after 9 cycles Convg = 0.3024D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000210209 RMS 0.000036207 Step number 19 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D+00 RLast= 2.29D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00227 0.00240 0.00323 0.00367 0.00450 Eigenvalues --- 0.01312 0.01386 0.01715 0.02045 0.02406 Eigenvalues --- 0.02492 0.02552 0.02618 0.02796 0.02900 Eigenvalues --- 0.03081 0.03267 0.03332 0.03432 0.04283 Eigenvalues --- 0.04419 0.05026 0.05252 0.05452 0.05467 Eigenvalues --- 0.05612 0.05792 0.05825 0.06023 0.06925 Eigenvalues --- 0.07145 0.07473 0.07635 0.07707 0.08612 Eigenvalues --- 0.09226 0.11624 0.12280 0.13957 0.14227 Eigenvalues --- 0.14418 0.15156 0.15953 0.15998 0.16001 Eigenvalues --- 0.16007 0.16015 0.16038 0.16083 0.16594 Eigenvalues --- 0.17282 0.19760 0.20370 0.21301 0.21614 Eigenvalues --- 0.21933 0.22168 0.23084 0.24100 0.24443 Eigenvalues --- 0.24990 0.25020 0.25088 0.25711 0.25935 Eigenvalues --- 0.27439 0.28099 0.28839 0.33556 0.33881 Eigenvalues --- 0.34091 0.34247 0.34384 0.34492 0.34514 Eigenvalues --- 0.34581 0.34668 0.35252 0.36955 0.37524 Eigenvalues --- 0.39411 0.40006 0.41652 0.44639 0.48047 Eigenvalues --- 0.48996 0.49579 0.51228 0.52332 0.54581 Eigenvalues --- 0.57134 0.60714 0.61592 0.64574 0.69649 Eigenvalues --- 0.77121 0.81976 0.93334 0.94085 0.97547 Eigenvalues --- 0.99815 1.036551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.495 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.66770 -2.20457 -0.05806 0.76628 0.02389 DIIS coeff's: -0.40498 0.23234 -0.05172 0.05153 -0.02484 DIIS coeff's: 0.00243 Cosine: 0.916 > 0.500 Length: 1.486 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00554054 RMS(Int)= 0.00001751 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03520 -0.00013 -0.00019 0.00009 -0.00011 3.03509 R2 3.03851 -0.00009 -0.00055 0.00007 -0.00048 3.03803 R3 3.07363 -0.00021 0.00008 0.00000 0.00008 3.07371 R4 2.78629 0.00012 0.00006 0.00003 0.00009 2.78638 R5 2.73176 0.00001 -0.00022 0.00006 -0.00016 2.73161 R6 1.83646 0.00010 0.00004 0.00003 0.00008 1.83654 R7 1.83601 0.00008 0.00003 0.00004 0.00007 1.83608 R8 2.68856 0.00004 0.00027 -0.00004 0.00022 2.68878 R9 1.83147 -0.00001 -0.00002 -0.00006 -0.00008 1.83139 R10 2.66631 -0.00012 0.00000 -0.00007 -0.00007 2.66624 R11 2.71325 0.00003 0.00000 -0.00002 -0.00002 2.71323 R12 2.31240 -0.00003 -0.00004 -0.00002 -0.00005 2.31234 R13 2.30796 -0.00005 -0.00003 -0.00004 -0.00007 2.30790 R14 2.79508 0.00013 -0.00022 0.00016 -0.00006 2.79503 R15 2.63549 -0.00005 0.00032 -0.00006 0.00026 2.63574 R16 2.62083 0.00004 0.00026 -0.00007 0.00020 2.62103 R17 2.61108 0.00014 -0.00014 0.00009 -0.00005 2.61103 R18 2.65915 0.00007 0.00009 0.00006 0.00015 2.65930 R19 1.91644 0.00003 0.00000 0.00004 0.00005 1.91648 R20 2.86175 -0.00004 -0.00004 -0.00004 -0.00008 2.86167 R21 2.07316 -0.00000 0.00007 -0.00003 0.00004 2.07321 R22 2.06661 -0.00000 -0.00006 0.00002 -0.00004 2.06656 R23 2.83739 0.00000 0.00004 0.00002 0.00006 2.83745 R24 2.07104 -0.00000 -0.00002 -0.00000 -0.00002 2.07101 R25 2.07083 -0.00000 -0.00003 0.00003 0.00000 2.07084 R26 2.06797 0.00000 0.00000 -0.00001 -0.00001 2.06797 R27 2.90954 0.00002 0.00010 -0.00005 0.00005 2.90959 R28 2.06963 0.00001 -0.00002 0.00002 0.00000 2.06963 R29 2.92797 -0.00005 -0.00013 0.00005 -0.00008 2.92788 R30 2.07533 0.00001 0.00003 -0.00004 -0.00000 2.07533 R31 2.89443 -0.00000 0.00014 -0.00009 0.00005 2.89448 R32 2.06643 -0.00003 -0.00010 0.00000 -0.00010 2.06633 R33 2.06934 -0.00001 -0.00003 -0.00001 -0.00004 2.06930 R34 2.06146 0.00002 -0.00001 0.00001 0.00000 2.06146 R35 2.76342 0.00012 0.00002 0.00010 0.00012 2.76355 R36 2.55465 -0.00002 -0.00007 -0.00000 -0.00007 2.55458 R37 2.05083 0.00003 -0.00002 0.00006 0.00005 2.05088 A1 1.75076 -0.00001 -0.00052 -0.00013 -0.00064 1.75011 A2 1.76839 -0.00000 -0.00006 0.00013 0.00007 1.76846 A3 2.07754 0.00002 0.00061 0.00006 0.00067 2.07821 A4 1.85155 0.00004 0.00061 0.00001 0.00062 1.85217 A5 1.99001 -0.00002 -0.00001 0.00002 0.00001 1.99002 A6 1.99276 -0.00002 -0.00059 -0.00009 -0.00068 1.99208 A7 2.07533 0.00009 0.00080 0.00010 0.00090 2.07623 A8 1.95753 0.00004 0.00019 -0.00009 0.00010 1.95763 A9 1.91337 0.00003 -0.00023 0.00007 -0.00015 1.91322 A10 1.89009 -0.00001 0.00003 -0.00004 -0.00002 1.89008 A11 1.94881 0.00003 0.00013 -0.00011 0.00000 1.94882 A12 2.08433 0.00002 -0.00022 0.00007 -0.00014 2.08419 A13 2.08581 -0.00004 -0.00006 -0.00011 -0.00017 2.08563 A14 2.10721 0.00002 -0.00025 0.00010 -0.00014 2.10707 A15 2.24664 -0.00002 0.00005 -0.00003 0.00001 2.24665 A16 2.00836 0.00000 0.00002 0.00000 0.00002 2.00838 A17 2.02803 0.00002 -0.00006 0.00002 -0.00004 2.02799 A18 1.89906 -0.00002 -0.00009 -0.00001 -0.00010 1.89895 A19 1.89757 0.00001 0.00018 -0.00019 -0.00002 1.89755 A20 1.91633 -0.00001 -0.00015 0.00018 0.00003 1.91636 A21 1.91592 -0.00001 -0.00037 0.00000 -0.00036 1.91556 A22 1.91823 0.00003 0.00048 -0.00002 0.00045 1.91869 A23 1.91651 -0.00000 -0.00005 0.00004 -0.00001 1.91650 A24 1.93410 0.00000 -0.00001 -0.00004 -0.00005 1.93405 A25 1.93395 -0.00001 -0.00011 0.00011 -0.00001 1.93394 A26 1.94332 0.00000 -0.00002 0.00000 -0.00002 1.94331 A27 1.85938 0.00000 0.00010 -0.00005 0.00004 1.85943 A28 1.89526 -0.00000 0.00006 -0.00002 0.00004 1.89530 A29 1.89524 0.00000 -0.00000 -0.00001 -0.00001 1.89524 A30 1.92064 0.00004 0.00015 0.00006 0.00022 1.92086 A31 1.87935 -0.00001 -0.00003 0.00012 0.00009 1.87944 A32 1.89976 -0.00001 -0.00011 0.00001 -0.00010 1.89966 A33 2.02133 -0.00002 -0.00043 0.00017 -0.00026 2.02107 A34 1.81054 -0.00002 0.00022 -0.00027 -0.00005 1.81049 A35 1.92945 0.00002 0.00022 -0.00011 0.00011 1.92956 A36 1.91203 -0.00001 0.00027 -0.00034 -0.00007 1.91196 A37 1.87564 -0.00001 0.00007 0.00001 0.00008 1.87572 A38 1.89958 0.00001 -0.00001 0.00006 0.00005 1.89963 A39 1.96945 0.00003 0.00016 0.00004 0.00020 1.96966 A40 1.91298 -0.00002 -0.00033 0.00013 -0.00020 1.91277 A41 1.89272 -0.00000 -0.00017 0.00011 -0.00006 1.89266 A42 1.96570 -0.00001 -0.00026 -0.00017 -0.00043 1.96527 A43 1.90612 0.00002 0.00022 0.00005 0.00027 1.90639 A44 1.93720 0.00000 -0.00025 0.00024 -0.00001 1.93718 A45 1.79860 -0.00001 0.00014 -0.00001 0.00012 1.79872 A46 1.92808 0.00001 0.00017 -0.00004 0.00013 1.92821 A47 1.92335 -0.00001 0.00002 -0.00009 -0.00006 1.92329 A48 1.84296 0.00000 0.00010 -0.00013 -0.00003 1.84293 A49 1.90595 -0.00001 0.00021 -0.00003 0.00018 1.90613 A50 1.96784 0.00000 -0.00030 0.00016 -0.00014 1.96770 A51 1.88126 -0.00001 0.00006 -0.00006 -0.00001 1.88125 A52 1.97253 0.00001 -0.00013 0.00007 -0.00006 1.97248 A53 1.89070 -0.00000 0.00008 -0.00001 0.00007 1.89077 A54 2.15850 0.00001 -0.00024 0.00019 -0.00005 2.15845 A55 2.13469 -0.00002 0.00019 -0.00016 0.00003 2.13472 A56 1.98994 0.00001 0.00004 -0.00003 0.00001 1.98995 A57 2.10442 0.00003 -0.00004 0.00003 -0.00001 2.10441 A58 2.19564 0.00000 0.00006 -0.00002 0.00004 2.19569 A59 1.98312 -0.00003 -0.00002 -0.00001 -0.00003 1.98308 A60 2.05866 -0.00003 -0.00004 -0.00005 -0.00009 2.05857 A61 2.16113 0.00003 0.00001 0.00005 0.00007 2.16119 A62 2.06339 0.00000 0.00003 -0.00000 0.00003 2.06341 A63 2.17504 0.00002 0.00006 -0.00002 0.00004 2.17508 A64 1.99434 -0.00002 -0.00012 0.00001 -0.00011 1.99423 A65 2.11378 -0.00000 0.00006 0.00001 0.00007 2.11385 D1 3.14051 -0.00004 -0.00656 -0.00190 -0.00846 3.13205 D2 1.24014 -0.00008 -0.00705 -0.00191 -0.00896 1.23118 D3 -0.96028 -0.00006 -0.00662 -0.00194 -0.00856 -0.96884 D4 -0.78276 0.00006 0.00910 0.00264 0.01175 -0.77101 D5 1.05119 0.00007 0.00902 0.00274 0.01177 1.06296 D6 -3.02374 0.00006 0.00872 0.00265 0.01137 -3.01237 D7 -2.63405 -0.00002 0.00312 0.00040 0.00352 -2.63053 D8 1.82802 -0.00002 0.00353 0.00048 0.00401 1.83203 D9 -0.37857 -0.00001 0.00348 0.00051 0.00399 -0.37458 D10 3.01529 0.00001 0.00266 0.00143 0.00409 3.01937 D11 0.92919 0.00003 0.00306 0.00154 0.00460 0.93378 D12 -1.16785 0.00004 0.00310 0.00150 0.00460 -1.16325 D13 -1.44860 -0.00002 -0.00603 -0.00160 -0.00763 -1.45624 D14 2.84752 -0.00002 -0.00618 -0.00152 -0.00770 2.83982 D15 0.72356 -0.00002 -0.00620 -0.00160 -0.00779 0.71576 D16 -2.20297 0.00000 -0.00002 0.00012 0.00009 -2.20288 D17 0.01481 -0.00000 -0.00049 0.00046 -0.00003 0.01479 D18 2.10700 0.00001 -0.00030 0.00040 0.00010 2.10710 D19 2.36447 0.00003 0.00029 -0.00037 -0.00008 2.36439 D20 0.21898 0.00000 -0.00011 -0.00023 -0.00034 0.21864 D21 -1.82734 0.00000 0.00005 -0.00039 -0.00034 -1.82768 D22 1.14684 0.00002 -0.00115 0.00062 -0.00053 1.14631 D23 -0.98915 0.00001 -0.00091 0.00028 -0.00063 -0.98978 D24 -3.10638 0.00001 -0.00109 0.00052 -0.00058 -3.10696 D25 -1.87971 -0.00000 0.00378 0.00010 0.00387 -1.87583 D26 2.26749 -0.00000 0.00401 -0.00024 0.00378 2.27126 D27 0.15026 -0.00000 0.00383 -0.00000 0.00383 0.15409 D28 0.07873 0.00000 0.00325 -0.00034 0.00291 0.08164 D29 -3.07453 -0.00003 0.00280 -0.00049 0.00231 -3.07223 D30 3.10383 0.00002 -0.00173 0.00017 -0.00155 3.10228 D31 -0.04943 -0.00001 -0.00218 0.00003 -0.00215 -0.05159 D32 3.07236 0.00003 -0.00317 0.00035 -0.00281 3.06955 D33 -0.07649 0.00003 -0.00408 0.00063 -0.00345 -0.07994 D34 0.04736 0.00001 0.00182 -0.00017 0.00165 0.04901 D35 -3.10150 0.00001 0.00091 0.00010 0.00102 -3.10048 D36 -3.12327 -0.00002 0.00091 0.00004 0.00095 -3.12232 D37 0.02981 0.00001 0.00137 0.00018 0.00155 0.03136 D38 -0.00188 -0.00003 0.00137 -0.00051 0.00086 -0.00102 D39 -3.13198 0.00000 0.00182 -0.00037 0.00145 -3.13053 D40 3.13494 -0.00000 0.00000 -0.00009 -0.00008 3.13485 D41 -0.00325 -0.00001 -0.00000 -0.00023 -0.00023 -0.00349 D42 0.01374 0.00001 -0.00046 0.00047 0.00001 0.01375 D43 -3.12445 0.00001 -0.00047 0.00032 -0.00014 -3.12459 D44 1.19871 0.00000 0.00039 -0.00029 0.00011 1.19882 D45 -2.99562 0.00000 0.00077 -0.00048 0.00029 -2.99533 D46 -0.88443 0.00001 0.00043 -0.00023 0.00021 -0.88423 D47 -3.00984 -0.00001 0.00033 -0.00052 -0.00019 -3.01003 D48 -0.92099 -0.00001 0.00071 -0.00071 -0.00000 -0.92100 D49 1.19020 0.00000 0.00038 -0.00046 -0.00009 1.19011 D50 -0.90017 0.00000 0.00034 -0.00049 -0.00014 -0.90031 D51 1.18869 -0.00000 0.00072 -0.00068 0.00004 1.18873 D52 -2.98331 0.00001 0.00039 -0.00043 -0.00004 -2.98335 D53 1.03577 0.00000 -0.00084 0.00001 -0.00083 1.03494 D54 -2.11170 -0.00000 -0.00049 -0.00013 -0.00062 -2.11232 D55 -1.02452 0.00000 -0.00089 0.00003 -0.00086 -1.02538 D56 2.11120 -0.00000 -0.00053 -0.00011 -0.00064 2.11055 D57 -3.13590 0.00000 -0.00079 -0.00003 -0.00083 -3.13673 D58 -0.00019 -0.00000 -0.00044 -0.00018 -0.00061 -0.00080 D59 -0.24308 0.00001 0.00091 -0.00051 0.00041 -0.24267 D60 1.77561 -0.00001 0.00113 -0.00067 0.00047 1.77608 D61 -2.40492 -0.00001 0.00119 -0.00060 0.00058 -2.40434 D62 1.91463 0.00004 0.00079 -0.00021 0.00057 1.91521 D63 -2.34987 0.00002 0.00101 -0.00037 0.00064 -2.34923 D64 -0.24721 0.00002 0.00106 -0.00031 0.00075 -0.24646 D65 -2.31635 0.00001 0.00094 -0.00053 0.00041 -2.31594 D66 -0.29766 -0.00001 0.00116 -0.00069 0.00047 -0.29719 D67 1.80499 -0.00001 0.00122 -0.00063 0.00059 1.80558 D68 -2.40631 0.00000 0.00046 -0.00009 0.00037 -2.40595 D69 -0.35460 0.00001 0.00068 -0.00012 0.00055 -0.35404 D70 1.69971 -0.00000 0.00085 -0.00025 0.00060 1.70031 D71 1.76715 0.00000 -0.00002 0.00030 0.00027 1.76743 D72 -2.46431 0.00001 0.00019 0.00027 0.00046 -2.46386 D73 -0.41001 -0.00000 0.00037 0.00014 0.00051 -0.40950 D74 -0.35553 0.00000 0.00040 0.00004 0.00044 -0.35509 D75 1.69619 0.00001 0.00062 0.00001 0.00062 1.69681 D76 -2.53269 -0.00000 0.00080 -0.00012 0.00067 -2.53201 D77 2.44738 -0.00002 -0.00105 0.00017 -0.00088 2.44650 D78 0.41187 -0.00001 -0.00137 0.00030 -0.00107 0.41080 D79 -1.67692 -0.00000 -0.00143 0.00032 -0.00111 -1.67804 D80 0.35413 -0.00001 -0.00092 0.00035 -0.00058 0.35356 D81 -1.68137 0.00000 -0.00124 0.00048 -0.00077 -1.68214 D82 2.51302 0.00000 -0.00130 0.00050 -0.00081 2.51221 D83 -1.70349 -0.00001 -0.00120 0.00043 -0.00076 -1.70426 D84 2.54418 0.00000 -0.00152 0.00057 -0.00095 2.54323 D85 0.45539 0.00000 -0.00158 0.00058 -0.00100 0.45440 D86 -0.00615 -0.00001 -0.00023 -0.00022 -0.00045 -0.00660 D87 3.14099 -0.00000 -0.00057 -0.00008 -0.00065 3.14034 D88 3.13183 -0.00000 -0.00022 -0.00006 -0.00029 3.13154 D89 -0.00422 -0.00000 -0.00056 0.00007 -0.00049 -0.00471 D90 3.12978 0.00000 -0.00068 0.00026 -0.00042 3.12936 D91 -0.00408 0.00000 0.00029 -0.00003 0.00025 -0.00382 D92 -0.01770 0.00000 -0.00033 0.00012 -0.00021 -0.01791 D93 3.13162 0.00000 0.00065 -0.00018 0.00047 3.13209 Item Value Threshold Converged? Maximum Force 0.000210 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.025422 0.010000 NO RMS Displacement 0.005535 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606101 0.000000 3 O 1.607656 2.466816 0.000000 4 O 1.626538 2.500247 2.585029 0.000000 5 O 5.814648 4.529932 6.871704 6.499624 0.000000 6 O 4.433633 2.900325 5.081789 4.653536 3.557474 7 O 1.474491 2.656155 2.586211 2.604080 5.971382 8 O 5.505346 4.501651 6.681039 5.005398 4.307722 9 O 8.736199 7.915237 9.421541 7.712498 8.519626 10 N 6.287457 4.958968 7.028761 5.978223 4.761741 11 N 6.939099 6.012093 7.838817 6.101717 6.329842 12 C 2.630063 1.445504 3.850384 3.113219 3.405079 13 C 9.186498 8.064026 9.532609 8.536636 8.490902 14 C 5.781885 4.271338 6.487049 5.864302 3.590625 15 C 3.921670 2.407009 4.828458 4.461451 2.473765 16 C 5.163118 3.800392 6.258704 5.566928 1.422841 17 C 6.243359 4.759228 7.168265 6.480983 2.409569 18 C 6.071044 4.970176 7.033768 5.505457 4.970446 19 C 7.884700 6.927725 8.584110 7.020413 7.378422 20 C 7.987019 6.845516 8.507671 7.350537 7.167844 21 C 7.235762 5.935345 7.763707 6.847091 5.985939 22 H 2.169776 2.525535 0.971855 2.787313 6.949728 23 H 2.156604 3.313096 3.115940 0.971614 7.088211 24 H 5.565225 4.483682 6.731133 6.307491 0.969130 25 H 7.076451 6.329037 8.086213 6.091441 6.732996 26 H 2.819498 2.076325 4.194292 3.514922 3.208293 27 H 2.934955 2.087176 4.247580 2.807164 3.969429 28 H 10.093983 8.966090 10.525339 9.399763 9.045587 29 H 9.217442 8.234234 9.463068 8.446768 9.182019 30 H 9.379000 8.165213 9.608348 8.892483 8.486149 31 H 6.455259 4.900691 6.949333 6.630091 4.177404 32 H 4.093452 2.581377 4.766079 4.967785 2.493149 33 H 5.156800 4.011020 6.443416 5.332579 2.082029 34 H 6.858049 5.316545 7.662653 7.282193 2.403093 35 H 6.985739 5.587625 8.015601 7.047166 2.998503 36 H 7.554422 6.161705 7.926075 7.351342 6.088796 6 7 8 9 10 6 O 0.000000 7 O 5.440397 0.000000 8 O 3.025895 6.228058 0.000000 9 O 6.104756 9.837996 4.566452 0.000000 10 N 2.368475 7.318900 2.309786 4.053904 0.000000 11 N 4.208886 7.918532 2.283366 2.284785 2.328767 12 C 2.410314 3.248052 3.384744 7.360744 4.230918 13 C 5.736609 10.455996 5.594057 2.900094 3.815861 14 C 1.410913 6.720384 2.814135 5.530323 1.479064 15 C 1.435780 4.598432 3.270507 7.155593 3.448891 16 C 2.407841 5.588866 2.959338 7.162768 3.465693 17 C 2.383507 6.889699 2.958507 6.407025 2.557434 18 C 2.986305 6.995039 1.223640 3.592041 1.394776 19 C 4.933130 8.992746 3.612300 1.221287 2.835396 20 C 4.506048 9.181890 4.092925 2.391620 2.425237 21 C 3.342993 8.395056 3.552983 3.562339 1.386990 22 H 4.703005 3.414107 6.488240 8.872414 6.557629 23 H 5.531306 2.624461 5.550921 8.236190 6.758476 24 H 4.107503 5.494718 4.599979 9.018611 5.420494 25 H 4.883444 7.952995 2.468202 2.480204 3.235379 26 H 3.355954 2.896686 3.965686 8.215230 5.105118 27 H 2.600808 3.638384 2.621582 6.523226 3.846544 28 H 6.561262 11.316661 6.071245 2.895755 4.447382 29 H 6.187850 10.541116 6.053841 2.892694 4.452349 30 H 5.728306 10.673009 6.093433 3.973187 4.041024 31 H 2.046525 7.459112 3.853813 5.883963 2.038684 32 H 2.070257 4.677756 4.354174 8.100967 4.265896 33 H 2.978411 5.478912 2.387802 6.869331 3.622814 34 H 2.977484 7.461443 4.052558 7.246489 3.353632 35 H 3.245547 7.587324 2.788620 6.027420 2.640726 36 H 3.460889 8.740009 4.388143 4.495737 2.082928 11 12 13 14 15 11 N 0.000000 12 C 5.247344 0.000000 13 C 3.780838 7.724919 0.000000 14 C 3.701142 3.534308 4.988014 0.000000 15 C 5.049970 1.514331 7.076259 2.355310 0.000000 16 C 4.959436 2.552678 7.262594 2.446325 1.549368 17 C 4.399858 3.685883 6.146510 1.539688 2.412275 18 C 1.381697 4.077325 4.370895 2.481817 3.722279 19 C 1.407243 6.335878 2.539949 4.311377 6.009869 20 C 2.401715 6.368510 1.501514 3.750347 5.766920 21 C 2.667435 5.425371 2.518313 2.476209 4.622208 22 H 7.422356 3.938229 8.803281 6.082565 4.720694 23 H 6.663352 3.794437 9.292036 6.698049 5.231626 24 H 6.769697 3.340237 9.212390 4.339336 2.825906 25 H 1.014159 5.514556 4.592639 4.501775 5.541038 26 H 6.030890 1.097094 8.715694 4.340717 2.149373 27 H 4.418136 1.093579 7.220660 3.538901 2.149011 28 H 4.132093 8.512687 1.095933 5.673095 7.838335 29 H 4.124023 8.036712 1.095839 5.647373 7.551621 30 H 4.557308 7.903181 1.094320 4.957782 7.106535 31 H 4.365088 4.377541 4.768256 1.095203 3.087624 32 H 6.062053 2.148185 7.743179 2.972189 1.098217 33 H 4.597614 2.593196 7.404977 3.009000 2.186687 34 H 5.366590 4.368081 6.637278 2.163187 2.937152 35 H 4.069319 4.398249 6.019981 2.204363 3.326307 36 H 3.749734 5.773686 2.766884 2.580052 4.783886 16 17 18 19 20 16 C 0.000000 17 C 1.531694 0.000000 18 C 3.589711 3.095393 0.000000 19 C 6.025963 5.229063 2.514377 0.000000 20 C 5.886982 4.866175 2.869557 1.462405 0.000000 21 C 4.763168 3.681989 2.417846 2.415773 1.351825 22 H 6.221500 6.943143 6.675499 8.038740 7.868399 23 H 6.213572 7.213151 6.147830 7.630996 8.091291 24 H 1.956868 3.234042 5.436158 7.918113 7.838370 25 H 5.383772 5.026553 2.031055 2.066119 3.319583 26 H 2.739549 4.143971 4.848718 7.212987 7.321834 27 H 2.862753 3.805308 3.382797 5.578357 5.819024 28 H 7.848434 6.658517 4.869589 2.829167 2.150585 29 H 7.896042 6.910472 4.858882 2.825191 2.150435 30 H 7.349803 6.152705 4.886376 3.467613 2.155953 31 H 3.276658 2.180426 3.326842 4.675291 3.784013 32 H 2.164054 2.955143 4.735778 6.931349 6.531594 33 H 1.093456 2.167527 3.316619 5.821488 5.950505 34 H 2.137741 1.095026 4.108831 6.057834 5.501509 35 H 2.200597 1.090878 2.913458 4.921910 4.722172 36 H 5.010014 3.823601 3.356637 3.420547 2.126387 21 22 23 24 25 21 C 0.000000 22 H 7.155113 0.000000 23 H 7.659081 3.493217 0.000000 24 H 6.710171 6.942339 6.790010 0.000000 25 H 3.681506 7.751282 6.519878 7.054915 0.000000 26 H 6.371471 4.508243 3.982764 2.837723 6.192915 27 H 5.051466 4.269077 3.432112 3.928290 4.566610 28 H 3.237961 9.824803 10.115595 9.775128 4.836010 29 H 3.237283 8.695762 9.170111 9.852318 4.821786 30 H 2.654372 8.838375 9.711579 9.271081 5.455040 31 H 2.432516 6.450060 7.515101 5.020747 5.267499 32 H 5.305165 4.687736 5.748888 2.851381 6.605301 33 H 5.000048 6.477129 5.858886 2.227182 4.830961 34 H 4.245540 7.429964 8.043830 3.358823 6.049994 35 H 3.720140 7.801282 7.712916 3.727010 4.617809 36 H 1.085279 7.266139 8.223628 6.893942 4.763346 26 27 28 29 30 26 H 0.000000 27 H 1.792382 0.000000 28 H 9.456819 7.961716 0.000000 29 H 9.062653 7.479489 1.756592 0.000000 30 H 8.908693 7.539351 1.778590 1.778470 0.000000 31 H 5.198662 4.504123 5.480375 5.484432 4.503758 32 H 2.533882 3.052065 8.542540 8.230741 7.638691 33 H 2.637395 2.557510 7.924517 7.995185 7.647673 34 H 4.745320 4.684822 7.134020 7.464565 6.479191 35 H 4.789571 4.304242 6.368061 6.847746 6.140869 36 H 6.727138 5.588107 3.533359 3.530552 2.447277 31 32 33 34 35 31 H 0.000000 32 H 3.397147 0.000000 33 H 3.996636 3.013295 0.000000 34 H 2.304854 3.099691 2.990455 0.000000 35 H 2.836753 3.984588 2.380141 1.772162 0.000000 36 H 2.060831 5.265283 5.456704 4.123315 4.030638 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.893466 -1.277674 0.076602 2 8 0 -2.762853 -0.274313 0.619317 3 8 0 -4.340572 -1.977442 1.453185 4 8 0 -2.992416 -2.375457 -0.716246 5 8 0 -1.228778 3.870881 -0.372787 6 8 0 -0.112590 0.815363 1.067197 7 8 0 -5.014493 -0.734598 -0.712378 8 8 0 1.017127 0.449124 -1.715903 9 8 0 4.704134 -2.190407 -1.176143 10 7 0 2.117029 0.552737 0.312542 11 7 0 2.873990 -0.840004 -1.393458 12 6 0 -2.065716 0.570622 -0.323852 13 6 0 5.171505 -1.361948 1.563522 14 6 0 1.123150 1.475935 0.902068 15 6 0 -1.186198 1.535864 0.442931 16 6 0 -0.552885 2.622037 -0.462432 17 6 0 0.859474 2.770521 0.111396 18 6 0 1.927501 0.080486 -0.986095 19 6 0 3.955589 -1.370991 -0.666457 20 6 0 4.057992 -0.849873 0.696106 21 6 0 3.143338 0.058262 1.103696 22 1 0 -3.578537 -2.222243 2.004434 23 1 0 -3.508258 -2.754229 -1.447322 24 1 0 -1.992226 3.847086 -0.969272 25 1 0 2.757169 -1.186591 -2.339369 26 1 0 -2.805851 1.129145 -0.910253 27 1 0 -1.453004 -0.043968 -0.989267 28 1 0 6.146710 -1.151745 1.109804 29 1 0 5.108047 -2.450108 1.676415 30 1 0 5.143716 -0.905859 2.557880 31 1 0 1.536000 1.706074 1.890026 32 1 0 -1.778490 2.034743 1.221642 33 1 0 -0.504926 2.276071 -1.498605 34 1 0 0.852136 3.619773 0.802627 35 1 0 1.613440 2.957911 -0.654395 36 1 0 3.169952 0.469223 2.107805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4170085 0.1473759 0.1247517 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.3657079867 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84071345 A.U. after 9 cycles Convg = 0.8142D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000247745 RMS 0.000031108 Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.80D+00 RLast= 3.21D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00202 0.00230 0.00292 0.00330 0.00432 Eigenvalues --- 0.01308 0.01370 0.01740 0.02044 0.02406 Eigenvalues --- 0.02458 0.02552 0.02645 0.02802 0.02950 Eigenvalues --- 0.03117 0.03208 0.03290 0.03427 0.04261 Eigenvalues --- 0.04429 0.05022 0.05249 0.05420 0.05514 Eigenvalues --- 0.05632 0.05789 0.05802 0.06023 0.06932 Eigenvalues --- 0.07163 0.07473 0.07635 0.07711 0.08595 Eigenvalues --- 0.09160 0.11598 0.12283 0.13811 0.14227 Eigenvalues --- 0.14419 0.15142 0.15825 0.16000 0.16002 Eigenvalues --- 0.16012 0.16021 0.16034 0.16089 0.16394 Eigenvalues --- 0.17259 0.19229 0.20250 0.21186 0.21658 Eigenvalues --- 0.21929 0.22117 0.23038 0.23975 0.24174 Eigenvalues --- 0.24872 0.24987 0.25040 0.25704 0.25938 Eigenvalues --- 0.27443 0.28157 0.28785 0.33555 0.33881 Eigenvalues --- 0.34009 0.34247 0.34391 0.34491 0.34507 Eigenvalues --- 0.34581 0.34668 0.35260 0.36728 0.37452 Eigenvalues --- 0.38377 0.39947 0.41657 0.44453 0.48152 Eigenvalues --- 0.49176 0.49483 0.51236 0.52187 0.54006 Eigenvalues --- 0.57273 0.60738 0.61468 0.64444 0.67402 Eigenvalues --- 0.76951 0.77395 0.93403 0.94125 0.96685 Eigenvalues --- 1.01314 1.031471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.467 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.37669 -1.97191 -0.18995 0.87984 0.09657 DIIS coeff's: -0.21721 -0.07949 0.16047 -0.04228 -0.01052 DIIS coeff's: -0.00307 -0.00449 0.01265 -0.01031 0.00301 Cosine: 0.859 > 0.500 Length: 1.739 GDIIS step was calculated using 15 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00404530 RMS(Int)= 0.00001593 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03509 -0.00005 -0.00020 0.00007 -0.00014 3.03495 R2 3.03803 0.00004 -0.00040 0.00010 -0.00029 3.03774 R3 3.07371 -0.00025 -0.00032 -0.00008 -0.00040 3.07331 R4 2.78638 0.00008 0.00020 -0.00003 0.00017 2.78655 R5 2.73161 0.00003 -0.00004 -0.00002 -0.00006 2.73155 R6 1.83654 0.00005 0.00015 -0.00005 0.00010 1.83664 R7 1.83608 0.00003 0.00011 -0.00003 0.00008 1.83616 R8 2.68878 -0.00000 0.00008 0.00005 0.00013 2.68891 R9 1.83139 -0.00000 -0.00006 -0.00000 -0.00006 1.83133 R10 2.66624 -0.00009 -0.00040 0.00001 -0.00040 2.66584 R11 2.71323 0.00005 0.00008 0.00014 0.00022 2.71346 R12 2.31234 0.00001 -0.00001 0.00001 0.00001 2.31235 R13 2.30790 -0.00003 -0.00010 0.00001 -0.00008 2.30781 R14 2.79503 0.00014 0.00050 0.00002 0.00052 2.79555 R15 2.63574 -0.00012 -0.00015 -0.00009 -0.00024 2.63551 R16 2.62103 -0.00001 0.00004 -0.00001 0.00003 2.62106 R17 2.61103 0.00013 0.00029 0.00000 0.00029 2.61132 R18 2.65930 0.00002 0.00020 -0.00006 0.00014 2.65945 R19 1.91648 0.00001 0.00004 -0.00000 0.00004 1.91652 R20 2.86167 -0.00001 -0.00006 0.00005 -0.00002 2.86166 R21 2.07321 -0.00000 -0.00003 0.00007 0.00004 2.07325 R22 2.06656 0.00000 0.00001 -0.00004 -0.00003 2.06653 R23 2.83745 -0.00001 0.00000 -0.00002 -0.00001 2.83743 R24 2.07101 0.00000 -0.00001 0.00001 -0.00001 2.07101 R25 2.07084 -0.00000 0.00001 -0.00001 0.00000 2.07084 R26 2.06797 0.00000 0.00001 0.00000 0.00001 2.06797 R27 2.90959 0.00000 -0.00000 -0.00001 -0.00002 2.90957 R28 2.06963 0.00001 0.00002 0.00001 0.00003 2.06967 R29 2.92788 -0.00004 -0.00021 0.00002 -0.00018 2.92770 R30 2.07533 -0.00000 0.00001 -0.00005 -0.00004 2.07529 R31 2.89448 0.00001 -0.00003 0.00012 0.00009 2.89457 R32 2.06633 -0.00002 -0.00004 -0.00003 -0.00008 2.06626 R33 2.06930 0.00001 0.00003 -0.00002 0.00001 2.06931 R34 2.06146 0.00002 0.00003 -0.00002 0.00001 2.06147 R35 2.76355 0.00008 0.00040 -0.00006 0.00033 2.76388 R36 2.55458 -0.00000 -0.00006 -0.00000 -0.00006 2.55452 R37 2.05088 0.00002 0.00010 -0.00002 0.00008 2.05096 A1 1.75011 -0.00000 -0.00050 -0.00013 -0.00063 1.74949 A2 1.76846 0.00000 0.00019 0.00001 0.00019 1.76865 A3 2.07821 -0.00000 0.00056 -0.00009 0.00046 2.07867 A4 1.85217 0.00002 0.00050 0.00007 0.00058 1.85274 A5 1.99002 -0.00001 -0.00012 0.00012 -0.00001 1.99001 A6 1.99208 -0.00000 -0.00056 0.00002 -0.00054 1.99154 A7 2.07623 0.00003 0.00080 0.00002 0.00082 2.07705 A8 1.95763 0.00001 0.00031 -0.00020 0.00011 1.95774 A9 1.91322 0.00003 -0.00003 0.00007 0.00003 1.91325 A10 1.89008 0.00000 0.00003 0.00006 0.00009 1.89017 A11 1.94882 0.00003 0.00013 0.00004 0.00014 1.94896 A12 2.08419 0.00000 -0.00018 0.00018 0.00002 2.08421 A13 2.08563 -0.00003 -0.00006 -0.00003 -0.00007 2.08557 A14 2.10707 0.00003 0.00013 -0.00005 0.00009 2.10715 A15 2.24665 -0.00002 -0.00006 -0.00001 -0.00007 2.24658 A16 2.00838 0.00000 -0.00006 0.00001 -0.00005 2.00833 A17 2.02799 0.00002 0.00011 -0.00001 0.00010 2.02809 A18 1.89895 -0.00001 -0.00013 -0.00008 -0.00020 1.89875 A19 1.89755 0.00000 -0.00005 0.00001 -0.00004 1.89751 A20 1.91636 0.00000 0.00009 -0.00005 0.00004 1.91640 A21 1.91556 0.00001 -0.00001 -0.00002 -0.00003 1.91553 A22 1.91869 0.00000 0.00023 -0.00001 0.00022 1.91890 A23 1.91650 -0.00000 -0.00012 0.00014 0.00001 1.91652 A24 1.93405 0.00000 -0.00001 0.00001 -0.00000 1.93405 A25 1.93394 -0.00000 -0.00000 -0.00002 -0.00003 1.93392 A26 1.94331 0.00000 0.00002 -0.00000 0.00002 1.94333 A27 1.85943 0.00000 0.00002 -0.00000 0.00001 1.85944 A28 1.89530 -0.00000 -0.00001 0.00001 0.00000 1.89531 A29 1.89524 -0.00000 -0.00002 0.00001 -0.00001 1.89523 A30 1.92086 0.00001 0.00012 -0.00006 0.00008 1.92093 A31 1.87944 -0.00001 0.00011 -0.00011 -0.00002 1.87942 A32 1.89966 0.00001 0.00032 -0.00012 0.00020 1.89986 A33 2.02107 0.00000 -0.00018 0.00002 -0.00016 2.02090 A34 1.81049 -0.00001 -0.00031 0.00016 -0.00015 1.81034 A35 1.92956 0.00001 -0.00003 0.00011 0.00007 1.92963 A36 1.91196 0.00000 -0.00030 0.00026 -0.00004 1.91192 A37 1.87572 -0.00001 0.00002 0.00002 0.00003 1.87575 A38 1.89963 0.00000 0.00003 -0.00010 -0.00007 1.89956 A39 1.96966 0.00001 0.00025 -0.00006 0.00019 1.96985 A40 1.91277 -0.00000 -0.00012 0.00005 -0.00007 1.91271 A41 1.89266 -0.00000 0.00012 -0.00017 -0.00005 1.89260 A42 1.96527 -0.00000 -0.00038 0.00012 -0.00026 1.96502 A43 1.90639 0.00002 0.00022 0.00011 0.00034 1.90673 A44 1.93718 0.00000 -0.00001 0.00004 0.00003 1.93721 A45 1.79872 -0.00001 0.00018 -0.00014 0.00004 1.79875 A46 1.92821 0.00000 0.00015 -0.00019 -0.00004 1.92817 A47 1.92329 -0.00001 -0.00015 0.00005 -0.00010 1.92319 A48 1.84293 0.00002 -0.00004 0.00012 0.00007 1.84300 A49 1.90613 -0.00001 -0.00015 0.00001 -0.00013 1.90599 A50 1.96770 -0.00000 0.00018 -0.00009 0.00009 1.96779 A51 1.88125 -0.00000 0.00011 -0.00011 -0.00000 1.88125 A52 1.97248 0.00000 0.00010 -0.00005 0.00005 1.97252 A53 1.89077 -0.00000 -0.00020 0.00012 -0.00008 1.89069 A54 2.15845 0.00001 0.00004 0.00001 0.00006 2.15850 A55 2.13472 -0.00002 -0.00002 -0.00006 -0.00008 2.13464 A56 1.98995 0.00001 -0.00002 0.00005 0.00002 1.98997 A57 2.10441 0.00003 0.00007 0.00005 0.00012 2.10452 A58 2.19569 -0.00000 0.00002 -0.00005 -0.00003 2.19566 A59 1.98308 -0.00003 -0.00008 -0.00000 -0.00009 1.98300 A60 2.05857 -0.00002 -0.00022 0.00003 -0.00019 2.05838 A61 2.16119 0.00002 0.00020 -0.00003 0.00017 2.16137 A62 2.06341 -0.00000 0.00002 -0.00000 0.00001 2.06342 A63 2.17508 0.00002 -0.00002 0.00003 0.00001 2.17508 A64 1.99423 -0.00001 -0.00006 0.00002 -0.00004 1.99419 A65 2.11385 -0.00001 0.00007 -0.00005 0.00003 2.11388 D1 3.13205 -0.00002 -0.00616 -0.00128 -0.00744 3.12461 D2 1.23118 -0.00003 -0.00660 -0.00132 -0.00792 1.22326 D3 -0.96884 -0.00003 -0.00638 -0.00129 -0.00767 -0.97651 D4 -0.77101 0.00004 0.00979 0.00194 0.01172 -0.75928 D5 1.06296 0.00005 0.00994 0.00192 0.01186 1.07482 D6 -3.01237 0.00005 0.00952 0.00208 0.01160 -3.00077 D7 -2.63053 -0.00002 0.00321 -0.00011 0.00310 -2.62743 D8 1.83203 -0.00002 0.00354 0.00001 0.00355 1.83558 D9 -0.37458 -0.00002 0.00370 -0.00021 0.00349 -0.37108 D10 3.01937 0.00003 0.00375 0.00138 0.00513 3.02451 D11 0.93378 0.00003 0.00387 0.00144 0.00531 0.93909 D12 -1.16325 0.00003 0.00400 0.00129 0.00529 -1.15795 D13 -1.45624 -0.00001 -0.00564 -0.00041 -0.00606 -1.46229 D14 2.83982 -0.00000 -0.00578 -0.00038 -0.00616 2.83365 D15 0.71576 -0.00000 -0.00573 -0.00055 -0.00628 0.70948 D16 -2.20288 -0.00000 0.00054 0.00025 0.00079 -2.20209 D17 0.01479 -0.00000 0.00047 0.00015 0.00062 0.01541 D18 2.10710 0.00000 0.00067 0.00015 0.00082 2.10792 D19 2.36439 0.00001 -0.00075 0.00009 -0.00066 2.36373 D20 0.21864 -0.00000 -0.00088 -0.00001 -0.00089 0.21775 D21 -1.82768 0.00000 -0.00105 0.00024 -0.00081 -1.82849 D22 1.14631 0.00002 0.00103 0.00009 0.00112 1.14743 D23 -0.98978 0.00003 0.00092 0.00027 0.00120 -0.98858 D24 -3.10696 0.00003 0.00129 0.00002 0.00131 -3.10565 D25 -1.87583 -0.00003 0.00170 -0.00093 0.00077 -1.87506 D26 2.27126 -0.00002 0.00159 -0.00075 0.00085 2.27211 D27 0.15409 -0.00002 0.00196 -0.00100 0.00096 0.15505 D28 0.08164 -0.00003 0.00016 -0.00105 -0.00089 0.08075 D29 -3.07223 -0.00004 -0.00027 -0.00083 -0.00110 -3.07333 D30 3.10228 0.00001 -0.00053 -0.00001 -0.00054 3.10173 D31 -0.05159 0.00000 -0.00096 0.00020 -0.00076 -0.05234 D32 3.06955 0.00004 0.00005 0.00078 0.00083 3.07038 D33 -0.07994 0.00004 -0.00014 0.00101 0.00087 -0.07907 D34 0.04901 -0.00000 0.00075 -0.00027 0.00048 0.04949 D35 -3.10048 0.00000 0.00056 -0.00004 0.00052 -3.09996 D36 -3.12232 -0.00001 0.00031 0.00021 0.00052 -3.12180 D37 0.03136 0.00000 0.00073 -0.00001 0.00073 0.03209 D38 -0.00102 -0.00003 -0.00055 -0.00021 -0.00076 -0.00178 D39 -3.13053 -0.00002 -0.00013 -0.00042 -0.00056 -3.13109 D40 3.13485 -0.00001 -0.00020 -0.00019 -0.00038 3.13447 D41 -0.00349 -0.00000 -0.00021 -0.00013 -0.00033 -0.00382 D42 0.01375 0.00002 0.00068 0.00023 0.00091 0.01466 D43 -3.12459 0.00002 0.00067 0.00029 0.00096 -3.12363 D44 1.19882 0.00000 0.00015 0.00021 0.00036 1.19918 D45 -2.99533 -0.00000 0.00014 0.00037 0.00050 -2.99483 D46 -0.88423 0.00000 0.00037 0.00014 0.00051 -0.88371 D47 -3.01003 0.00000 0.00001 0.00017 0.00018 -3.00985 D48 -0.92100 -0.00001 -0.00001 0.00033 0.00031 -0.92068 D49 1.19011 0.00000 0.00022 0.00010 0.00033 1.19043 D50 -0.90031 0.00001 -0.00001 0.00032 0.00031 -0.90000 D51 1.18873 0.00000 -0.00003 0.00048 0.00045 1.18918 D52 -2.98335 0.00001 0.00021 0.00026 0.00046 -2.98289 D53 1.03494 0.00000 -0.00025 -0.00003 -0.00027 1.03466 D54 -2.11232 -0.00000 -0.00052 -0.00003 -0.00055 -2.11286 D55 -1.02538 0.00000 -0.00026 -0.00002 -0.00027 -1.02565 D56 2.11055 -0.00000 -0.00054 -0.00001 -0.00055 2.11001 D57 -3.13673 0.00000 -0.00025 -0.00001 -0.00026 -3.13699 D58 -0.00080 -0.00000 -0.00053 -0.00001 -0.00053 -0.00133 D59 -0.24267 0.00001 0.00015 -0.00023 -0.00008 -0.24275 D60 1.77608 0.00001 0.00018 -0.00030 -0.00011 1.77596 D61 -2.40434 -0.00001 -0.00006 -0.00019 -0.00025 -2.40458 D62 1.91521 0.00001 0.00027 -0.00038 -0.00011 1.91510 D63 -2.34923 0.00001 0.00030 -0.00044 -0.00014 -2.34937 D64 -0.24646 -0.00000 0.00007 -0.00034 -0.00027 -0.24673 D65 -2.31594 0.00000 -0.00028 -0.00009 -0.00036 -2.31630 D66 -0.29719 -0.00000 -0.00024 -0.00015 -0.00039 -0.29758 D67 1.80558 -0.00001 -0.00048 -0.00004 -0.00052 1.80506 D68 -2.40595 0.00000 0.00072 -0.00021 0.00051 -2.40543 D69 -0.35404 0.00002 0.00091 -0.00010 0.00081 -0.35323 D70 1.70031 0.00000 0.00090 -0.00021 0.00070 1.70101 D71 1.76743 0.00000 0.00093 -0.00050 0.00042 1.76785 D72 -2.46386 0.00001 0.00111 -0.00039 0.00072 -2.46314 D73 -0.40950 -0.00000 0.00111 -0.00050 0.00061 -0.40889 D74 -0.35509 -0.00000 0.00083 -0.00041 0.00042 -0.35467 D75 1.69681 0.00001 0.00102 -0.00030 0.00072 1.69753 D76 -2.53201 -0.00000 0.00101 -0.00041 0.00060 -2.53141 D77 2.44650 -0.00001 -0.00086 0.00033 -0.00053 2.44597 D78 0.41080 0.00000 -0.00072 0.00031 -0.00041 0.41039 D79 -1.67804 0.00000 -0.00060 0.00026 -0.00034 -1.67837 D80 0.35356 -0.00001 -0.00062 0.00021 -0.00041 0.35315 D81 -1.68214 0.00000 -0.00048 0.00019 -0.00029 -1.68243 D82 2.51221 0.00000 -0.00036 0.00015 -0.00022 2.51199 D83 -1.70426 -0.00000 -0.00083 0.00049 -0.00034 -1.70459 D84 2.54323 0.00001 -0.00069 0.00047 -0.00022 2.54301 D85 0.45440 0.00001 -0.00057 0.00042 -0.00015 0.45425 D86 -0.00660 0.00000 -0.00038 0.00014 -0.00024 -0.00684 D87 3.14034 0.00001 -0.00012 0.00014 0.00001 3.14035 D88 3.13154 -0.00000 -0.00037 0.00007 -0.00030 3.13124 D89 -0.00471 0.00000 -0.00011 0.00007 -0.00004 -0.00475 D90 3.12936 0.00001 0.00012 0.00011 0.00023 3.12959 D91 -0.00382 0.00000 0.00032 -0.00013 0.00019 -0.00364 D92 -0.01791 0.00000 -0.00016 0.00012 -0.00004 -0.01796 D93 3.13209 -0.00000 0.00004 -0.00013 -0.00009 3.13200 Item Value Threshold Converged? Maximum Force 0.000248 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.024053 0.010000 NO RMS Displacement 0.004041 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606028 0.000000 3 O 1.607501 2.465994 0.000000 4 O 1.626324 2.500220 2.585293 0.000000 5 O 5.817141 4.529491 6.874268 6.495715 0.000000 6 O 4.432001 2.900335 5.076900 4.648155 3.557266 7 O 1.474581 2.656529 2.586146 2.603516 5.980041 8 O 5.503209 4.502037 6.675459 4.996730 4.307419 9 O 8.731140 7.915819 9.410265 7.702906 8.519762 10 N 6.283707 4.958531 7.020438 5.969128 4.762074 11 N 6.935319 6.012843 7.829969 6.092351 6.329796 12 C 2.630604 1.445472 3.849858 3.109162 3.405226 13 C 9.179996 8.063080 9.519337 8.526330 8.491495 14 C 5.779897 4.271067 6.481597 5.857272 3.590763 15 C 3.922091 2.406803 4.827559 4.457095 2.473528 16 C 5.164141 3.800212 6.258528 5.561578 1.422909 17 C 6.243029 4.758988 7.165718 6.474317 2.409950 18 C 6.067672 4.970343 7.026019 5.496115 4.970363 19 C 7.879808 6.928071 8.573313 7.010632 7.378630 20 C 7.981454 6.844993 8.495965 7.340530 7.168208 21 C 7.230684 5.934444 7.753103 6.837408 5.986427 22 H 2.169747 2.520061 0.971909 2.793066 6.942463 23 H 2.156461 3.312438 3.117795 0.971654 7.083628 24 H 5.572366 4.487182 6.739596 6.307085 0.969097 25 H 7.072655 6.329775 8.077554 6.081918 6.732758 26 H 2.822475 2.076285 4.197497 3.512267 3.208563 27 H 2.933305 2.087161 4.243751 2.799962 3.970099 28 H 10.087918 8.965401 10.512508 9.389423 9.046419 29 H 9.209839 8.232959 9.448293 8.436082 9.182241 30 H 9.372590 8.164055 9.595213 8.882580 8.487024 31 H 6.453670 4.900863 6.944182 6.624004 4.177723 32 H 4.094838 2.580839 4.767387 4.965162 2.492636 33 H 5.157536 4.010907 6.442767 5.326419 2.082077 34 H 6.858590 5.316466 7.661508 7.276574 2.403489 35 H 6.985015 5.587345 8.012356 7.039466 2.999066 36 H 7.548992 6.160094 7.915112 7.341835 6.089436 6 7 8 9 10 6 O 0.000000 7 O 5.442780 0.000000 8 O 3.026690 6.231181 0.000000 9 O 6.105696 9.836746 4.566652 0.000000 10 N 2.368596 7.320054 2.309712 4.053957 0.000000 11 N 4.209998 7.919207 2.283458 2.284890 2.328804 12 C 2.410368 3.252563 3.384489 7.360457 4.230221 13 C 5.736516 10.453343 5.594095 2.899980 3.815927 14 C 1.410702 6.723291 2.814220 5.530702 1.479339 15 C 1.435899 4.603271 3.270479 7.155934 3.448867 16 C 2.407884 5.595779 2.958973 7.162798 3.465836 17 C 2.383318 6.895210 2.957776 6.406738 2.557527 18 C 2.986998 6.996619 1.223644 3.592240 1.394651 19 C 4.933974 8.991994 3.612437 1.221242 2.835488 20 C 4.506181 9.180529 4.092982 2.391723 2.425229 21 C 3.342734 8.394484 3.552962 3.562402 1.387007 22 H 4.690540 3.413608 6.478953 8.860807 6.543715 23 H 5.525728 2.623098 5.541011 8.225140 6.748752 24 H 4.109504 5.508164 4.598465 9.017606 5.420548 25 H 4.884529 7.953534 2.468242 2.480479 3.235391 26 H 3.356024 2.904590 3.964827 8.214467 5.104365 27 H 2.600884 3.641312 2.621621 6.522560 3.845529 28 H 6.561297 11.314827 6.071511 2.895292 4.447583 29 H 6.187662 10.536671 6.053534 2.892755 4.452180 30 H 5.728034 10.670400 6.093570 3.973107 4.041224 31 H 2.046501 7.462036 3.853804 5.884149 2.038817 32 H 2.070294 4.682738 4.354152 8.101604 4.266212 33 H 2.978720 5.485877 2.387446 6.869308 3.622962 34 H 2.977173 7.467754 4.051829 7.246139 3.353738 35 H 3.245469 7.592897 2.787518 6.026721 2.640799 36 H 3.459915 8.738960 4.388080 4.495860 2.082949 11 12 13 14 15 11 N 0.000000 12 C 5.247207 0.000000 13 C 3.780893 7.723809 0.000000 14 C 3.701507 3.534009 4.988308 0.000000 15 C 5.050312 1.514323 7.076175 2.355347 0.000000 16 C 4.959332 2.552753 7.262865 2.446419 1.549271 17 C 4.399345 3.685727 6.146937 1.539678 2.412273 18 C 1.381850 4.076869 4.370938 2.481964 3.722298 19 C 1.407319 6.335485 2.539951 4.311789 6.010163 20 C 2.401860 6.367638 1.501506 3.750576 5.766896 21 C 2.667536 5.424360 2.518394 2.476414 4.622057 22 H 7.411608 3.932037 8.786999 6.069379 4.711510 23 H 6.652632 3.789808 9.280893 6.690598 5.226827 24 H 6.768499 3.343374 9.212626 4.340075 2.828506 25 H 1.014181 5.514315 4.592763 4.502072 5.541231 26 H 6.030201 1.097115 8.714571 4.340474 2.149358 27 H 4.417789 1.093562 7.218945 3.538500 2.149149 28 H 4.132092 8.511860 1.095930 5.673445 7.838424 29 H 4.123971 8.035151 1.095839 5.647545 7.551257 30 H 4.557460 7.902091 1.094325 4.958168 7.106515 31 H 4.365278 4.377671 4.768480 1.095220 3.088103 32 H 6.062600 2.148112 7.743559 2.972521 1.098196 33 H 4.597441 2.593152 7.405203 3.009173 2.186542 34 H 5.366026 4.368205 6.637847 2.163086 2.937314 35 H 4.068263 4.397964 6.020513 2.204423 3.326256 36 H 3.749869 5.772331 2.767092 2.580087 4.783460 16 17 18 19 20 16 C 0.000000 17 C 1.531743 0.000000 18 C 3.589522 3.094859 0.000000 19 C 6.026037 5.228881 2.514541 0.000000 20 C 5.887115 4.866287 2.869613 1.462582 0.000000 21 C 4.763386 3.682356 2.417813 2.415907 1.351793 22 H 6.212868 6.931946 6.664026 8.026253 7.853333 23 H 6.207490 7.205812 6.137461 7.619980 8.080444 24 H 1.956965 3.233594 5.435172 7.917367 7.838267 25 H 5.383503 5.025919 2.031178 2.066265 3.319800 26 H 2.739540 4.143848 4.847859 7.212204 7.320855 27 H 2.863263 3.805242 3.382228 5.577555 5.817650 28 H 7.848914 6.659047 4.869790 2.828980 2.150574 29 H 7.895961 6.910642 4.858662 2.825201 2.150408 30 H 7.350300 6.153481 4.886505 3.467693 2.155964 31 H 3.276918 2.180483 3.326839 4.675536 3.784098 32 H 2.163913 2.955466 4.735963 6.931957 6.531965 33 H 1.093416 2.167468 3.316453 5.821502 5.950626 34 H 2.137787 1.095032 4.108289 6.057624 5.501661 35 H 2.200678 1.090885 2.912598 4.921376 4.722259 36 H 5.010299 3.824324 3.356582 3.420741 2.126410 21 22 23 24 25 21 C 0.000000 22 H 7.139344 0.000000 23 H 7.648812 3.501511 0.000000 24 H 6.710514 6.941320 6.788576 0.000000 25 H 3.681619 7.741924 6.508634 7.053157 0.000000 26 H 6.370517 4.505356 3.979143 2.841051 6.191975 27 H 5.049981 4.261956 3.424392 3.930770 4.566288 28 H 3.238183 9.808909 10.104281 9.775111 4.836201 29 H 3.237157 8.679531 9.158511 9.852424 4.821692 30 H 2.654558 8.821153 9.701024 9.271928 5.455236 31 H 2.432640 6.436456 7.508671 5.022055 5.267652 32 H 5.305440 4.679224 5.745882 2.854958 6.605624 33 H 5.000259 6.469534 5.851677 2.225587 4.830607 34 H 4.245995 7.418954 8.037638 3.358778 6.049301 35 H 3.720645 7.790064 7.704305 3.725222 4.616634 36 H 1.085319 7.248815 8.213728 6.894847 4.763487 26 27 28 29 30 26 H 0.000000 27 H 1.792394 0.000000 28 H 9.455969 7.960393 0.000000 29 H 9.060997 7.477194 1.756600 0.000000 30 H 8.907738 7.537631 1.778592 1.778469 0.000000 31 H 5.198931 4.503941 5.480425 5.484782 4.504116 32 H 2.533919 3.052076 8.543037 8.230888 7.639180 33 H 2.636942 2.558195 7.925037 7.994958 7.648122 34 H 4.745618 4.684955 7.134584 7.464989 6.480184 35 H 4.789219 4.304079 6.368748 6.847933 6.141864 36 H 6.726053 5.586280 3.533798 3.530495 2.447603 31 32 33 34 35 31 H 0.000000 32 H 3.398129 0.000000 33 H 3.996865 3.012995 0.000000 34 H 2.304844 3.100294 2.990365 0.000000 35 H 2.836685 3.984837 2.380096 1.772121 0.000000 36 H 2.060876 5.265328 5.456992 4.124264 4.031742 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.890414 -1.280360 0.076508 2 8 0 -2.764625 -0.271633 0.619092 3 8 0 -4.330598 -1.984379 1.452972 4 8 0 -2.984944 -2.371275 -0.720335 5 8 0 -1.229220 3.872931 -0.371565 6 8 0 -0.114129 0.817068 1.068023 7 8 0 -5.016261 -0.742800 -0.709549 8 8 0 1.016018 0.451583 -1.715867 9 8 0 4.702247 -2.189638 -1.177367 10 7 0 2.115289 0.552835 0.312957 11 7 0 2.872710 -0.838173 -1.394303 12 6 0 -2.066654 0.572627 -0.324015 13 6 0 5.167929 -1.365097 1.563647 14 6 0 1.121860 1.476716 0.902861 15 6 0 -1.187377 1.537792 0.443123 16 6 0 -0.553495 2.623954 -0.461691 17 6 0 0.858985 2.771472 0.112219 18 6 0 1.926064 0.082017 -0.986111 19 6 0 3.953695 -1.370554 -0.667262 20 6 0 4.055362 -0.851086 0.696175 21 6 0 3.140823 0.056906 1.104235 22 1 0 -3.566510 -2.216140 2.007105 23 1 0 -3.499194 -2.749433 -1.452902 24 1 0 -1.989394 3.851646 -0.972257 25 1 0 2.755745 -1.184095 -2.340464 26 1 0 -2.806291 1.131261 -0.910978 27 1 0 -1.453872 -0.042439 -0.988900 28 1 0 6.143570 -1.155240 1.110717 29 1 0 5.103431 -2.453327 1.675273 30 1 0 5.139980 -0.910113 2.558512 31 1 0 1.535193 1.706492 1.890720 32 1 0 -1.779996 2.036672 1.221555 33 1 0 -0.505610 2.278344 -1.497944 34 1 0 0.852155 3.620624 0.803587 35 1 0 1.613120 2.958587 -0.653483 36 1 0 3.166832 0.466593 2.108923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4165251 0.1475519 0.1248468 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.5442420152 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) 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) = -1442.84071574 A.U. after 9 cycles Convg = 0.7532D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000144877 RMS 0.000019709 Step number 21 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.88D+00 RLast= 2.92D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00179 0.00228 0.00280 0.00325 0.00436 Eigenvalues --- 0.01303 0.01371 0.01714 0.01838 0.02046 Eigenvalues --- 0.02445 0.02545 0.02628 0.02803 0.02833 Eigenvalues --- 0.03001 0.03130 0.03316 0.03438 0.04253 Eigenvalues --- 0.04425 0.04962 0.05226 0.05404 0.05477 Eigenvalues --- 0.05613 0.05792 0.05811 0.06033 0.06941 Eigenvalues --- 0.07157 0.07473 0.07635 0.07717 0.08590 Eigenvalues --- 0.09182 0.11612 0.12287 0.13916 0.14238 Eigenvalues --- 0.14399 0.15053 0.15836 0.16000 0.16006 Eigenvalues --- 0.16008 0.16015 0.16037 0.16113 0.16366 Eigenvalues --- 0.17242 0.19366 0.20319 0.21215 0.21538 Eigenvalues --- 0.21925 0.22135 0.22999 0.23991 0.24197 Eigenvalues --- 0.24811 0.24986 0.25032 0.25740 0.25991 Eigenvalues --- 0.27507 0.28129 0.28754 0.33559 0.33863 Eigenvalues --- 0.33981 0.34252 0.34432 0.34491 0.34530 Eigenvalues --- 0.34581 0.34668 0.35132 0.35921 0.37149 Eigenvalues --- 0.37972 0.39935 0.41788 0.44355 0.46751 Eigenvalues --- 0.48916 0.49488 0.51151 0.51280 0.54245 Eigenvalues --- 0.57007 0.60829 0.61010 0.62700 0.67420 Eigenvalues --- 0.77084 0.77335 0.93257 0.94078 0.96262 Eigenvalues --- 1.00606 1.022561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.442 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.31652 -1.68500 -0.70072 1.88485 -0.27242 DIIS coeff's: -0.77555 0.01470 0.47713 -0.27474 0.05709 DIIS coeff's: -0.06800 0.02306 0.00308 Cosine: 0.778 > 0.500 Length: 1.874 GDIIS step was calculated using 13 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00257760 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03495 0.00004 0.00007 0.00002 0.00009 3.03505 R2 3.03774 0.00013 0.00011 0.00005 0.00016 3.03789 R3 3.07331 -0.00014 -0.00037 -0.00010 -0.00047 3.07284 R4 2.78655 -0.00001 0.00009 -0.00003 0.00005 2.78661 R5 2.73155 0.00002 0.00004 -0.00002 0.00001 2.73156 R6 1.83664 -0.00002 0.00004 -0.00004 0.00000 1.83664 R7 1.83616 -0.00002 0.00004 -0.00005 -0.00001 1.83615 R8 2.68891 -0.00004 -0.00004 -0.00010 -0.00014 2.68877 R9 1.83133 0.00000 -0.00006 0.00003 -0.00003 1.83130 R10 2.66584 -0.00001 -0.00025 0.00010 -0.00015 2.66569 R11 2.71346 0.00001 0.00021 -0.00010 0.00011 2.71357 R12 2.31235 0.00002 -0.00000 0.00004 0.00004 2.31239 R13 2.30781 0.00001 -0.00006 0.00004 -0.00002 2.30779 R14 2.79555 0.00005 0.00044 -0.00013 0.00031 2.79586 R15 2.63551 -0.00009 -0.00037 -0.00002 -0.00039 2.63512 R16 2.62106 -0.00003 -0.00013 0.00006 -0.00007 2.62099 R17 2.61132 0.00004 0.00031 -0.00005 0.00026 2.61158 R18 2.65945 -0.00004 0.00005 -0.00009 -0.00004 2.65941 R19 1.91652 -0.00001 0.00005 -0.00005 -0.00000 1.91652 R20 2.86166 -0.00001 -0.00001 -0.00006 -0.00007 2.86158 R21 2.07325 -0.00001 0.00002 -0.00002 -0.00000 2.07325 R22 2.06653 -0.00000 -0.00002 -0.00001 -0.00002 2.06651 R23 2.83743 -0.00001 -0.00002 -0.00002 -0.00005 2.83739 R24 2.07101 0.00000 0.00001 -0.00000 0.00000 2.07101 R25 2.07084 -0.00000 0.00003 -0.00002 0.00000 2.07084 R26 2.06797 0.00000 -0.00000 0.00001 0.00001 2.06798 R27 2.90957 -0.00000 -0.00008 0.00003 -0.00006 2.90951 R28 2.06967 -0.00000 0.00006 -0.00006 -0.00000 2.06967 R29 2.92770 0.00000 -0.00004 0.00003 -0.00001 2.92769 R30 2.07529 0.00000 -0.00008 0.00006 -0.00001 2.07528 R31 2.89457 -0.00001 0.00005 -0.00007 -0.00002 2.89455 R32 2.06626 -0.00000 -0.00001 -0.00000 -0.00001 2.06625 R33 2.06931 0.00001 -0.00001 0.00004 0.00003 2.06934 R34 2.06147 0.00001 0.00000 0.00002 0.00002 2.06149 R35 2.76388 -0.00001 0.00024 -0.00008 0.00016 2.76404 R36 2.55452 0.00001 -0.00002 0.00001 -0.00001 2.55451 R37 2.05096 -0.00001 0.00007 -0.00006 0.00001 2.05097 A1 1.74949 0.00000 -0.00036 -0.00005 -0.00041 1.74907 A2 1.76865 0.00000 0.00020 -0.00013 0.00008 1.76873 A3 2.07867 -0.00001 0.00001 0.00016 0.00018 2.07885 A4 1.85274 -0.00000 0.00021 0.00012 0.00033 1.85307 A5 1.99001 0.00000 0.00009 -0.00005 0.00004 1.99006 A6 1.99154 0.00000 -0.00015 -0.00005 -0.00020 1.99134 A7 2.07705 -0.00002 0.00032 -0.00003 0.00030 2.07734 A8 1.95774 -0.00002 -0.00015 -0.00014 -0.00029 1.95746 A9 1.91325 0.00002 0.00023 -0.00001 0.00022 1.91347 A10 1.89017 -0.00001 0.00009 -0.00012 -0.00003 1.89014 A11 1.94896 0.00000 -0.00002 -0.00004 -0.00004 1.94892 A12 2.08421 0.00002 0.00026 -0.00006 0.00018 2.08439 A13 2.08557 -0.00002 -0.00008 0.00014 0.00004 2.08560 A14 2.10715 0.00001 0.00019 -0.00001 0.00017 2.10733 A15 2.24658 -0.00001 -0.00010 0.00004 -0.00006 2.24652 A16 2.00833 -0.00000 -0.00003 -0.00006 -0.00009 2.00825 A17 2.02809 0.00001 0.00010 0.00002 0.00012 2.02821 A18 1.89875 0.00001 -0.00015 0.00009 -0.00006 1.89869 A19 1.89751 -0.00000 -0.00018 0.00011 -0.00007 1.89745 A20 1.91640 0.00000 0.00010 0.00001 0.00011 1.91650 A21 1.91553 -0.00000 0.00008 -0.00013 -0.00005 1.91548 A22 1.91890 -0.00001 0.00001 0.00000 0.00001 1.91891 A23 1.91652 0.00000 0.00013 -0.00008 0.00006 1.91657 A24 1.93405 0.00000 0.00001 -0.00000 0.00001 1.93406 A25 1.93392 0.00000 0.00006 -0.00007 -0.00001 1.93391 A26 1.94333 0.00000 0.00002 0.00001 0.00003 1.94336 A27 1.85944 -0.00000 -0.00006 0.00004 -0.00002 1.85942 A28 1.89531 -0.00000 -0.00003 0.00001 -0.00001 1.89529 A29 1.89523 -0.00000 -0.00000 -0.00000 -0.00000 1.89523 A30 1.92093 0.00001 -0.00004 0.00006 0.00002 1.92095 A31 1.87942 -0.00000 -0.00000 0.00004 0.00004 1.87947 A32 1.89986 0.00000 0.00015 0.00001 0.00015 1.90001 A33 2.02090 0.00001 0.00012 -0.00011 0.00000 2.02091 A34 1.81034 -0.00001 -0.00021 0.00001 -0.00020 1.81014 A35 1.92963 0.00000 -0.00000 -0.00000 -0.00000 1.92963 A36 1.91192 0.00000 -0.00015 0.00003 -0.00012 1.91180 A37 1.87575 -0.00001 -0.00011 -0.00002 -0.00012 1.87563 A38 1.89956 -0.00000 0.00006 -0.00007 -0.00002 1.89954 A39 1.96985 0.00000 0.00012 0.00001 0.00013 1.96998 A40 1.91271 -0.00000 0.00011 -0.00003 0.00008 1.91279 A41 1.89260 0.00000 -0.00002 0.00007 0.00005 1.89265 A42 1.96502 0.00000 -0.00008 0.00006 -0.00004 1.96498 A43 1.90673 -0.00000 0.00025 -0.00020 0.00005 1.90677 A44 1.93721 0.00000 0.00026 -0.00015 0.00010 1.93732 A45 1.79875 0.00000 -0.00013 0.00006 -0.00005 1.79870 A46 1.92817 0.00000 -0.00023 0.00024 0.00001 1.92818 A47 1.92319 -0.00000 -0.00009 0.00000 -0.00009 1.92310 A48 1.84300 0.00000 -0.00001 -0.00007 -0.00007 1.84292 A49 1.90599 -0.00000 -0.00016 0.00002 -0.00014 1.90585 A50 1.96779 0.00000 0.00019 0.00003 0.00022 1.96801 A51 1.88125 -0.00000 -0.00011 0.00009 -0.00003 1.88122 A52 1.97252 0.00000 0.00006 0.00001 0.00007 1.97259 A53 1.89069 -0.00000 0.00002 -0.00008 -0.00006 1.89063 A54 2.15850 0.00001 0.00020 -0.00007 0.00012 2.15863 A55 2.13464 -0.00002 -0.00021 0.00009 -0.00012 2.13452 A56 1.98997 0.00001 0.00001 -0.00002 -0.00001 1.98996 A57 2.10452 0.00000 0.00014 -0.00006 0.00008 2.10461 A58 2.19566 -0.00000 -0.00010 0.00003 -0.00006 2.19560 A59 1.98300 -0.00000 -0.00005 0.00003 -0.00002 1.98298 A60 2.05838 0.00001 -0.00011 0.00007 -0.00005 2.05833 A61 2.16137 0.00000 0.00012 -0.00005 0.00007 2.16143 A62 2.06342 -0.00001 -0.00001 -0.00001 -0.00002 2.06340 A63 2.17508 0.00000 -0.00002 -0.00002 -0.00003 2.17505 A64 1.99419 0.00000 0.00004 0.00003 0.00007 1.99426 A65 2.11388 -0.00001 -0.00001 -0.00001 -0.00003 2.11385 D1 3.12461 -0.00000 -0.00442 -0.00054 -0.00496 3.11965 D2 1.22326 -0.00000 -0.00460 -0.00062 -0.00521 1.21805 D3 -0.97651 -0.00001 -0.00458 -0.00055 -0.00513 -0.98164 D4 -0.75928 0.00003 0.00686 0.00124 0.00811 -0.75118 D5 1.07482 0.00003 0.00701 0.00112 0.00813 1.08295 D6 -3.00077 0.00004 0.00704 0.00111 0.00815 -2.99262 D7 -2.62743 -0.00003 0.00076 -0.00052 0.00024 -2.62719 D8 1.83558 -0.00003 0.00102 -0.00045 0.00057 1.83615 D9 -0.37108 -0.00003 0.00083 -0.00044 0.00040 -0.37069 D10 3.02451 0.00002 0.00417 0.00097 0.00514 3.02965 D11 0.93909 0.00002 0.00426 0.00101 0.00527 0.94437 D12 -1.15795 0.00002 0.00415 0.00103 0.00518 -1.15277 D13 -1.46229 0.00001 -0.00233 0.00034 -0.00198 -1.46428 D14 2.83365 0.00001 -0.00227 0.00035 -0.00192 2.83173 D15 0.70948 0.00001 -0.00250 0.00059 -0.00191 0.70757 D16 -2.20209 -0.00001 -0.00008 -0.00012 -0.00020 -2.20229 D17 0.01541 0.00000 0.00004 -0.00019 -0.00015 0.01526 D18 2.10792 0.00000 0.00012 -0.00016 -0.00005 2.10787 D19 2.36373 0.00000 0.00029 0.00020 0.00048 2.36421 D20 0.21775 -0.00000 0.00030 0.00017 0.00047 0.21822 D21 -1.82849 0.00000 0.00036 0.00014 0.00049 -1.82800 D22 1.14743 0.00002 0.00179 -0.00033 0.00146 1.14889 D23 -0.98858 0.00001 0.00175 -0.00035 0.00139 -0.98719 D24 -3.10565 0.00001 0.00183 -0.00029 0.00154 -3.10411 D25 -1.87506 -0.00002 -0.00133 -0.00098 -0.00231 -1.87737 D26 2.27211 -0.00003 -0.00138 -0.00100 -0.00238 2.26973 D27 0.15505 -0.00003 -0.00130 -0.00094 -0.00224 0.15281 D28 0.08075 -0.00003 -0.00271 -0.00046 -0.00317 0.07758 D29 -3.07333 -0.00003 -0.00269 -0.00055 -0.00325 -3.07657 D30 3.10173 0.00001 0.00043 0.00021 0.00064 3.10238 D31 -0.05234 0.00001 0.00045 0.00012 0.00057 -0.05178 D32 3.07038 0.00003 0.00252 0.00056 0.00309 3.07347 D33 -0.07907 0.00004 0.00318 0.00048 0.00367 -0.07540 D34 0.04949 -0.00001 -0.00064 -0.00009 -0.00074 0.04875 D35 -3.09996 -0.00000 0.00002 -0.00017 -0.00016 -3.10012 D36 -3.12180 -0.00000 0.00012 -0.00009 0.00003 -3.12177 D37 0.03209 -0.00000 0.00010 0.00000 0.00010 0.03219 D38 -0.00178 -0.00002 -0.00153 -0.00008 -0.00161 -0.00339 D39 -3.13109 -0.00002 -0.00155 0.00002 -0.00153 -3.13262 D40 3.13447 -0.00000 -0.00049 -0.00004 -0.00053 3.13394 D41 -0.00382 -0.00000 -0.00046 -0.00014 -0.00060 -0.00442 D42 0.01466 0.00001 0.00118 -0.00006 0.00113 0.01579 D43 -3.12363 0.00001 0.00120 -0.00015 0.00105 -3.12257 D44 1.19918 0.00000 0.00016 -0.00000 0.00015 1.19933 D45 -2.99483 -0.00000 -0.00001 0.00001 0.00001 -2.99482 D46 -0.88371 0.00000 0.00012 0.00009 0.00021 -0.88351 D47 -3.00985 0.00000 -0.00010 0.00011 0.00001 -3.00985 D48 -0.92068 -0.00000 -0.00026 0.00012 -0.00014 -0.92082 D49 1.19043 0.00000 -0.00014 0.00020 0.00007 1.19050 D50 -0.90000 -0.00000 0.00012 -0.00007 0.00005 -0.89994 D51 1.18918 -0.00000 -0.00004 -0.00006 -0.00009 1.18908 D52 -2.98289 0.00000 0.00009 0.00002 0.00011 -2.98278 D53 1.03466 0.00000 0.00009 -0.00001 0.00009 1.03475 D54 -2.11286 -0.00000 -0.00029 0.00002 -0.00027 -2.11314 D55 -1.02565 0.00000 0.00013 -0.00002 0.00011 -1.02554 D56 2.11001 0.00000 -0.00026 0.00001 -0.00025 2.10975 D57 -3.13699 0.00000 0.00008 0.00002 0.00010 -3.13690 D58 -0.00133 -0.00000 -0.00031 0.00004 -0.00026 -0.00160 D59 -0.24275 0.00000 -0.00036 0.00013 -0.00023 -0.24299 D60 1.77596 -0.00000 -0.00057 0.00020 -0.00037 1.77559 D61 -2.40458 -0.00001 -0.00054 0.00014 -0.00040 -2.40498 D62 1.91510 0.00001 -0.00033 0.00016 -0.00017 1.91492 D63 -2.34937 0.00001 -0.00055 0.00024 -0.00031 -2.34968 D64 -0.24673 0.00000 -0.00052 0.00018 -0.00034 -0.24707 D65 -2.31630 -0.00000 -0.00053 0.00009 -0.00044 -2.31674 D66 -0.29758 -0.00000 -0.00075 0.00017 -0.00057 -0.29816 D67 1.80506 -0.00001 -0.00072 0.00011 -0.00060 1.80445 D68 -2.40543 0.00001 -0.00065 0.00006 -0.00059 -2.40602 D69 -0.35323 0.00000 -0.00048 -0.00011 -0.00058 -0.35381 D70 1.70101 0.00000 -0.00075 0.00004 -0.00071 1.70030 D71 1.76785 0.00001 -0.00046 0.00003 -0.00044 1.76741 D72 -2.46314 0.00000 -0.00029 -0.00014 -0.00043 -2.46357 D73 -0.40889 0.00000 -0.00056 0.00000 -0.00056 -0.40945 D74 -0.35467 0.00000 -0.00066 0.00000 -0.00065 -0.35532 D75 1.69753 -0.00000 -0.00048 -0.00017 -0.00065 1.69688 D76 -2.53141 -0.00000 -0.00076 -0.00002 -0.00078 -2.53219 D77 2.44597 -0.00000 0.00045 -0.00001 0.00044 2.44641 D78 0.41039 0.00000 0.00070 -0.00005 0.00065 0.41104 D79 -1.67837 0.00001 0.00071 -0.00001 0.00070 -1.67767 D80 0.35315 -0.00000 0.00050 -0.00002 0.00049 0.35363 D81 -1.68243 0.00000 0.00075 -0.00005 0.00070 -1.68173 D82 2.51199 0.00001 0.00076 -0.00002 0.00075 2.51274 D83 -1.70459 -0.00000 0.00087 -0.00034 0.00054 -1.70405 D84 2.54301 0.00000 0.00112 -0.00037 0.00076 2.54377 D85 0.45425 0.00000 0.00114 -0.00034 0.00080 0.45505 D86 -0.00684 0.00000 -0.00006 0.00008 0.00001 -0.00682 D87 3.14035 0.00000 0.00030 0.00005 0.00035 3.14070 D88 3.13124 0.00000 -0.00008 0.00018 0.00009 3.13134 D89 -0.00475 0.00000 0.00028 0.00015 0.00043 -0.00432 D90 3.12959 0.00001 0.00063 -0.00008 0.00055 3.13014 D91 -0.00364 -0.00000 -0.00007 0.00001 -0.00007 -0.00370 D92 -0.01796 0.00000 0.00024 -0.00005 0.00019 -0.01776 D93 3.13200 -0.00001 -0.00046 0.00003 -0.00043 3.13158 Item Value Threshold Converged? Maximum Force 0.000145 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.015268 0.010000 NO RMS Displacement 0.002578 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606078 0.000000 3 O 1.607585 2.465671 0.000000 4 O 1.626074 2.500142 2.585477 0.000000 5 O 5.819291 4.529244 6.876716 6.492677 0.000000 6 O 4.430305 2.900248 5.073567 4.642386 3.557348 7 O 1.474609 2.656736 2.586278 2.603158 5.986828 8 O 5.501729 4.503222 6.672111 4.989801 4.307287 9 O 8.733056 7.921780 9.409409 7.701357 8.518775 10 N 6.281046 4.958925 7.015208 5.961435 4.762070 11 N 6.936067 6.017312 7.828180 6.088647 6.329067 12 C 2.630884 1.445480 3.849667 3.106262 3.404989 13 C 9.180338 8.067391 9.516672 8.523023 8.490754 14 C 5.778194 4.270983 6.477984 5.850748 3.590796 15 C 3.922497 2.406728 4.827336 4.453326 2.473434 16 C 5.165004 3.800224 6.258847 5.557234 1.422834 17 C 6.242802 4.758942 7.164249 6.468756 2.409922 18 C 6.066517 4.972465 7.022504 5.489838 4.969953 19 C 7.880815 6.933074 8.571552 7.007647 7.377789 20 C 7.981490 6.848915 8.493099 7.336476 7.167523 21 C 7.229171 5.936396 7.748740 6.831406 5.986088 22 H 2.169633 2.516240 0.971909 2.796751 6.937561 23 H 2.156383 3.312405 3.118341 0.971649 7.081501 24 H 5.576401 4.488184 6.744532 6.305701 0.969081 25 H 7.073371 6.334179 8.075808 6.078376 6.731935 26 H 2.824974 2.076243 4.199968 3.511497 3.208231 27 H 2.931389 2.087236 4.241048 2.794284 3.969823 28 H 10.088230 8.969398 10.509883 9.386157 9.044565 29 H 9.211159 8.238691 9.446580 8.434095 9.182398 30 H 9.372272 8.167506 9.591830 8.878608 8.486527 31 H 6.451937 4.900674 6.940385 6.617706 4.178059 32 H 4.096647 2.580725 4.769186 4.963183 2.492724 33 H 5.158215 4.011136 6.442762 5.321637 2.082081 34 H 6.858505 5.315842 7.660398 7.271312 2.403631 35 H 6.984956 5.587773 8.010831 7.033817 2.998783 36 H 7.546502 6.160741 7.909658 7.335054 6.089364 6 7 8 9 10 6 O 0.000000 7 O 5.444037 0.000000 8 O 3.026946 6.232968 0.000000 9 O 6.108259 9.840188 4.566744 0.000000 10 N 2.368686 7.320649 2.309621 4.053904 0.000000 11 N 4.212027 7.922172 2.283524 2.284916 2.328741 12 C 2.410281 3.255267 3.385547 7.364560 4.230582 13 C 5.738623 10.455542 5.594087 2.899917 3.815883 14 C 1.410624 6.725103 2.814356 5.531008 1.479506 15 C 1.435959 4.606940 3.271066 7.158235 3.449076 16 C 2.407826 5.600898 2.959063 7.162485 3.465782 17 C 2.383269 6.899207 2.958018 6.405264 2.557642 18 C 2.987878 6.998407 1.223663 3.592362 1.394446 19 C 4.936298 8.994907 3.612470 1.221231 2.835439 20 C 4.508180 9.182719 4.093001 2.391752 2.425169 21 C 3.343870 8.395685 3.552926 3.562420 1.386970 22 H 4.681704 3.413181 6.473036 8.860310 6.534575 23 H 5.520394 2.622768 5.533847 8.222235 6.740964 24 H 4.110142 5.516975 4.597752 9.016445 5.420314 25 H 4.886231 7.956310 2.468192 2.480656 3.235270 26 H 3.355954 2.910185 3.965877 8.218041 5.104714 27 H 2.600729 3.641765 2.622875 6.527048 3.845999 28 H 6.562955 11.317100 6.071538 2.895271 4.447714 29 H 6.190553 10.539334 6.053469 2.892575 4.451934 30 H 5.729834 10.672103 6.093615 3.973064 4.041271 31 H 2.046539 7.463730 3.853835 5.883992 2.038800 32 H 2.070324 4.687658 4.354663 8.103840 4.266235 33 H 2.978333 5.490938 2.387045 6.868350 3.622419 34 H 2.976877 7.472055 4.052091 7.244317 3.353885 35 H 3.245636 7.597226 2.788101 6.023951 2.641131 36 H 3.460326 8.739344 4.388032 4.495872 2.082964 11 12 13 14 15 11 N 0.000000 12 C 5.250493 0.000000 13 C 3.780876 7.726703 0.000000 14 C 3.701814 3.534026 4.988510 0.000000 15 C 5.052181 1.514286 7.077878 2.355302 0.000000 16 C 4.959120 2.552829 7.262518 2.446318 1.549267 17 C 4.398315 3.685862 6.145556 1.539648 2.412210 18 C 1.381988 4.078557 4.370909 2.482065 3.723236 19 C 1.407299 6.338987 2.539963 4.312092 6.012174 20 C 2.401897 6.370357 1.501481 3.750786 5.768501 21 C 2.667556 5.425768 2.518412 2.476554 4.622917 22 H 7.408827 3.927753 8.782812 6.060152 4.705116 23 H 6.647968 3.787475 9.276581 6.684403 5.223732 24 H 6.767472 3.343963 9.211974 4.340183 2.829297 25 H 1.014179 5.517516 4.592813 4.502285 5.542936 26 H 6.033024 1.097114 8.717016 4.340494 2.149291 27 H 4.421544 1.093551 7.222025 3.538637 2.149114 28 H 4.132054 8.514384 1.095932 5.673232 7.839497 29 H 4.123923 8.039092 1.095840 5.648181 7.553947 30 H 4.557500 7.904428 1.094329 4.958391 7.107942 31 H 4.365220 4.377663 4.768246 1.095220 3.088136 32 H 6.064328 2.148132 7.745151 2.972239 1.098189 33 H 4.596591 2.593427 7.404274 3.008740 2.186543 34 H 5.364858 4.367919 6.636067 2.162967 2.936873 35 H 4.066317 4.398556 6.018045 2.204556 3.326440 36 H 3.749894 5.772836 2.767124 2.580121 4.783750 16 17 18 19 20 16 C 0.000000 17 C 1.531731 0.000000 18 C 3.589364 3.094428 0.000000 19 C 6.025738 5.227563 2.514609 0.000000 20 C 5.886800 4.865029 2.869611 1.462665 0.000000 21 C 4.763156 3.681617 2.417722 2.415961 1.351787 22 H 6.206909 6.924108 6.658027 8.023813 7.848583 23 H 6.203851 7.200801 6.130778 7.615876 8.075533 24 H 1.956866 3.233294 5.434412 7.916365 7.837577 25 H 5.383243 5.025009 2.031246 2.066321 3.319885 26 H 2.739666 4.144000 4.849329 7.215193 7.323134 27 H 2.863320 3.805575 3.384236 5.581423 5.820610 28 H 7.847774 6.656889 4.869843 2.829004 2.150557 29 H 7.896347 6.909811 4.858551 2.825136 2.150382 30 H 7.350059 6.152354 4.886512 3.467749 2.155969 31 H 3.276977 2.180455 3.326695 4.675412 3.783864 32 H 2.163939 2.955093 4.736720 6.933853 6.533414 33 H 1.093410 2.167387 3.315752 5.820561 5.949735 34 H 2.137770 1.095049 4.107849 6.056045 5.500109 35 H 2.200724 1.090896 2.912003 4.918915 4.720030 36 H 5.010131 3.823947 3.356474 3.420798 2.126393 21 22 23 24 25 21 C 0.000000 22 H 7.131592 0.000000 23 H 7.642385 3.506144 0.000000 24 H 6.710164 6.939172 6.788093 0.000000 25 H 3.681625 7.740019 6.503940 7.051881 0.000000 26 H 6.371679 4.503334 3.979086 2.841585 6.194806 27 H 5.051550 4.257182 3.419086 3.930769 4.569986 28 H 3.238281 9.804786 10.100049 9.773198 4.836429 29 H 3.237087 8.677461 9.155203 9.852796 4.821532 30 H 2.654640 8.815404 9.696216 9.271602 5.455317 31 H 2.432427 6.426461 7.502667 5.022600 5.267559 32 H 5.306091 4.673467 5.744683 2.856605 6.607247 33 H 4.999525 6.464349 5.847478 2.225051 4.829736 34 H 4.245111 7.410516 8.033070 3.358786 6.048278 35 H 3.719457 7.782709 7.699079 3.724257 4.614994 36 H 1.085324 7.239011 8.206702 6.894851 4.763490 26 27 28 29 30 26 H 0.000000 27 H 1.792419 0.000000 28 H 9.457939 7.963382 0.000000 29 H 9.064532 7.481038 1.756591 0.000000 30 H 8.909708 7.540105 1.778587 1.778471 0.000000 31 H 5.198944 4.504020 5.479696 5.485053 4.503946 32 H 2.533935 3.052072 8.543802 8.233732 7.640466 33 H 2.637530 2.558294 7.923471 7.994562 7.647346 34 H 4.745363 4.684956 7.131835 7.463879 6.478667 35 H 4.789808 4.305006 6.365468 6.845830 6.139834 36 H 6.726464 5.586919 3.533988 3.530375 2.447704 31 32 33 34 35 31 H 0.000000 32 H 3.397905 0.000000 33 H 3.996575 3.013172 0.000000 34 H 2.304751 3.099377 2.990454 0.000000 35 H 2.836593 3.984609 2.380215 1.772107 0.000000 36 H 2.060637 5.265367 5.456397 4.123779 4.031209 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.890200 -1.281153 0.076227 2 8 0 -2.768150 -0.268380 0.619164 3 8 0 -4.327147 -1.987124 1.452820 4 8 0 -2.980962 -2.367945 -0.721450 5 8 0 -1.227481 3.873720 -0.372501 6 8 0 -0.116338 0.816842 1.068187 7 8 0 -5.018394 -0.747712 -0.709325 8 8 0 1.015086 0.450202 -1.715311 9 8 0 4.704695 -2.186763 -1.178329 10 7 0 2.113218 0.550222 0.314085 11 7 0 2.873573 -0.837300 -1.394621 12 6 0 -2.068885 0.574684 -0.324067 13 6 0 5.168473 -1.364254 1.563551 14 6 0 1.120341 1.475181 0.903647 15 6 0 -1.188597 1.538917 0.443011 16 6 0 -0.553004 2.624093 -0.461778 17 6 0 0.859237 2.770276 0.113033 18 6 0 1.925283 0.081002 -0.985527 19 6 0 3.954927 -1.369107 -0.667748 20 6 0 4.055521 -0.850785 0.696295 21 6 0 3.139465 0.055358 1.105043 22 1 0 -3.562193 -2.209395 2.009639 23 1 0 -3.493749 -2.747567 -1.454279 24 1 0 -1.986232 3.853637 -0.975006 25 1 0 2.756661 -1.183078 -2.340839 26 1 0 -2.807727 1.134136 -0.911250 27 1 0 -1.456742 -0.041282 -0.988687 28 1 0 6.143983 -1.152658 1.111142 29 1 0 5.105361 -2.452686 1.673993 30 1 0 5.139658 -0.910375 2.558900 31 1 0 1.533657 1.704401 1.891643 32 1 0 -1.780657 2.038658 1.221305 33 1 0 -0.504694 2.278033 -1.497854 34 1 0 0.852653 3.619236 0.804666 35 1 0 1.614043 2.957062 -0.652102 36 1 0 3.164408 0.463805 2.110268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4165905 0.1475432 0.1248539 349 basis functions, 672 primitive gaussians, 349 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.5674808190 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RB+HF-LYP) = -1442.84071708 A.U. after 8 cycles Convg = 0.5941D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088161 RMS 0.000011871 Step number 22 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.45D+00 RLast= 2.14D-02 DXMaxT set to 6.29D-01 Eigenvalues --- 0.00177 0.00226 0.00285 0.00316 0.00456 Eigenvalues --- 0.00806 0.01313 0.01420 0.01777 0.02045 Eigenvalues --- 0.02456 0.02544 0.02615 0.02795 0.02844 Eigenvalues --- 0.03001 0.03114 0.03322 0.03458 0.04272 Eigenvalues --- 0.04413 0.04950 0.05209 0.05343 0.05458 Eigenvalues --- 0.05614 0.05797 0.05819 0.06030 0.06969 Eigenvalues --- 0.07157 0.07473 0.07635 0.07715 0.08612 Eigenvalues --- 0.09257 0.11611 0.12297 0.13972 0.14251 Eigenvalues --- 0.14417 0.15086 0.15896 0.15966 0.16000 Eigenvalues --- 0.16007 0.16019 0.16041 0.16112 0.16379 Eigenvalues --- 0.17247 0.19675 0.20416 0.21230 0.21596 Eigenvalues --- 0.21931 0.22162 0.23030 0.24089 0.24274 Eigenvalues --- 0.24846 0.24995 0.25018 0.25693 0.26024 Eigenvalues --- 0.27536 0.28154 0.28732 0.33558 0.33882 Eigenvalues --- 0.34031 0.34253 0.34431 0.34492 0.34549 Eigenvalues --- 0.34583 0.34667 0.35152 0.36365 0.37136 Eigenvalues --- 0.38028 0.40006 0.41758 0.44654 0.46465 Eigenvalues --- 0.48891 0.49517 0.51181 0.51438 0.54296 Eigenvalues --- 0.56853 0.60816 0.61307 0.62914 0.67725 Eigenvalues --- 0.77139 0.78011 0.92559 0.94035 0.96000 Eigenvalues --- 0.97444 1.022991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.346 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62875 -0.55269 -0.56096 0.72560 -0.07600 DIIS coeff's: -0.13166 -0.07360 0.00717 0.05184 0.01866 DIIS coeff's: -0.03407 -0.00160 -0.01003 0.00571 0.00288 Cosine: 0.523 > 0.500 Length: 2.378 GDIIS step was calculated using 15 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00173023 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03505 0.00005 0.00013 0.00003 0.00016 3.03521 R2 3.03789 0.00009 0.00023 0.00004 0.00027 3.03817 R3 3.07284 -0.00003 -0.00019 0.00000 -0.00019 3.07265 R4 2.78661 -0.00003 -0.00003 -0.00000 -0.00004 2.78657 R5 2.73156 -0.00000 0.00001 0.00000 0.00002 2.73158 R6 1.83664 -0.00002 -0.00005 0.00002 -0.00003 1.83661 R7 1.83615 -0.00003 -0.00004 -0.00000 -0.00004 1.83611 R8 2.68877 0.00001 -0.00011 0.00008 -0.00003 2.68874 R9 1.83130 0.00001 -0.00000 0.00002 0.00001 1.83131 R10 2.66569 0.00000 0.00003 -0.00003 0.00000 2.66570 R11 2.71357 -0.00001 0.00006 -0.00006 0.00001 2.71358 R12 2.31239 0.00001 0.00002 0.00000 0.00002 2.31241 R13 2.30779 0.00002 0.00001 0.00002 0.00003 2.30782 R14 2.79586 -0.00002 0.00001 -0.00002 -0.00001 2.79585 R15 2.63512 -0.00000 -0.00020 0.00007 -0.00013 2.63499 R16 2.62099 -0.00001 -0.00006 0.00002 -0.00004 2.62096 R17 2.61158 -0.00003 0.00008 -0.00005 0.00003 2.61161 R18 2.65941 -0.00004 -0.00009 -0.00001 -0.00010 2.65931 R19 1.91652 -0.00001 -0.00000 -0.00001 -0.00002 1.91650 R20 2.86158 0.00000 -0.00005 0.00004 -0.00000 2.86158 R21 2.07325 0.00000 -0.00000 0.00001 0.00001 2.07325 R22 2.06651 0.00000 -0.00001 -0.00001 -0.00002 2.06649 R23 2.83739 -0.00000 -0.00002 0.00002 -0.00001 2.83738 R24 2.07101 -0.00000 0.00001 -0.00001 0.00000 2.07101 R25 2.07084 0.00000 -0.00000 0.00000 0.00000 2.07084 R26 2.06798 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 R27 2.90951 0.00001 -0.00005 0.00007 0.00002 2.90954 R28 2.06967 -0.00000 0.00000 -0.00000 -0.00000 2.06966 R29 2.92769 -0.00000 0.00008 -0.00007 0.00001 2.92770 R30 2.07528 0.00000 -0.00002 0.00003 0.00001 2.07529 R31 2.89455 0.00000 0.00001 0.00001 0.00002 2.89457 R32 2.06625 -0.00000 0.00001 -0.00000 0.00001 2.06625 R33 2.06934 -0.00000 -0.00001 0.00001 0.00000 2.06935 R34 2.06149 0.00000 -0.00000 0.00001 0.00001 2.06151 R35 2.76404 -0.00003 -0.00002 -0.00002 -0.00004 2.76399 R36 2.55451 0.00001 0.00001 0.00002 0.00002 2.55453 R37 2.05097 -0.00002 -0.00002 -0.00001 -0.00003 2.05094 A1 1.74907 -0.00001 -0.00012 -0.00008 -0.00020 1.74887 A2 1.76873 -0.00001 -0.00003 -0.00005 -0.00008 1.76865 A3 2.07885 0.00001 -0.00005 0.00019 0.00014 2.07899 A4 1.85307 0.00000 0.00007 0.00006 0.00012 1.85320 A5 1.99006 -0.00000 0.00008 -0.00010 -0.00002 1.99004 A6 1.99134 0.00000 0.00004 -0.00003 0.00002 1.99135 A7 2.07734 -0.00003 -0.00003 -0.00005 -0.00008 2.07726 A8 1.95746 -0.00002 -0.00031 -0.00002 -0.00033 1.95713 A9 1.91347 0.00000 0.00015 -0.00001 0.00014 1.91361 A10 1.89014 0.00001 -0.00000 0.00010 0.00009 1.89023 A11 1.94892 0.00000 -0.00007 0.00002 -0.00001 1.94891 A12 2.08439 -0.00000 0.00016 -0.00005 0.00010 2.08449 A13 2.08560 0.00001 0.00004 0.00008 0.00011 2.08572 A14 2.10733 -0.00001 0.00007 -0.00001 0.00006 2.10739 A15 2.24652 0.00000 -0.00003 0.00001 -0.00001 2.24650 A16 2.00825 0.00000 -0.00003 0.00001 -0.00002 2.00822 A17 2.02821 -0.00000 0.00004 -0.00002 0.00003 2.02824 A18 1.89869 0.00000 -0.00001 -0.00002 -0.00003 1.89866 A19 1.89745 -0.00000 -0.00001 -0.00009 -0.00011 1.89734 A20 1.91650 0.00000 0.00002 0.00007 0.00009 1.91660 A21 1.91548 0.00001 -0.00006 0.00009 0.00003 1.91551 A22 1.91891 -0.00000 -0.00002 0.00000 -0.00002 1.91889 A23 1.91657 -0.00000 0.00008 -0.00005 0.00003 1.91660 A24 1.93406 -0.00000 0.00001 -0.00001 -0.00001 1.93405 A25 1.93391 0.00000 -0.00001 0.00002 0.00002 1.93393 A26 1.94336 -0.00000 0.00001 -0.00001 0.00000 1.94336 A27 1.85942 -0.00000 -0.00002 0.00001 -0.00001 1.85941 A28 1.89529 0.00000 -0.00000 -0.00000 -0.00000 1.89529 A29 1.89523 -0.00000 0.00001 -0.00001 -0.00000 1.89522 A30 1.92095 0.00000 -0.00006 0.00009 0.00002 1.92097 A31 1.87947 -0.00001 -0.00002 -0.00006 -0.00007 1.87940 A32 1.90001 -0.00000 0.00002 -0.00009 -0.00008 1.89993 A33 2.02091 0.00000 0.00004 0.00000 0.00004 2.02094 A34 1.81014 0.00000 -0.00001 0.00003 0.00002 1.81016 A35 1.92963 0.00000 0.00004 0.00002 0.00006 1.92969 A36 1.91180 0.00000 -0.00000 0.00002 0.00002 1.91181 A37 1.87563 0.00001 -0.00010 0.00009 0.00001 1.87564 A38 1.89954 -0.00000 0.00003 -0.00001 0.00002 1.89955 A39 1.96998 -0.00001 -0.00002 0.00005 0.00002 1.97000 A40 1.91279 0.00001 0.00010 -0.00008 0.00003 1.91281 A41 1.89265 -0.00000 -0.00002 -0.00007 -0.00009 1.89256 A42 1.96498 0.00000 0.00005 0.00002 0.00006 1.96504 A43 1.90677 0.00000 0.00001 0.00002 0.00003 1.90681 A44 1.93732 -0.00000 0.00005 -0.00001 0.00004 1.93736 A45 1.79870 -0.00001 -0.00010 -0.00004 -0.00012 1.79858 A46 1.92818 0.00000 -0.00004 -0.00001 -0.00005 1.92813 A47 1.92310 0.00000 0.00001 0.00002 0.00003 1.92313 A48 1.84292 0.00001 -0.00001 0.00004 0.00004 1.84296 A49 1.90585 -0.00000 -0.00006 0.00003 -0.00003 1.90582 A50 1.96801 -0.00000 0.00008 -0.00002 0.00006 1.96806 A51 1.88122 -0.00000 -0.00006 0.00001 -0.00005 1.88117 A52 1.97259 -0.00000 -0.00002 0.00007 0.00004 1.97263 A53 1.89063 -0.00000 0.00007 -0.00012 -0.00005 1.89058 A54 2.15863 -0.00000 0.00003 0.00001 0.00005 2.15867 A55 2.13452 -0.00001 -0.00004 -0.00002 -0.00005 2.13447 A56 1.98996 0.00001 0.00001 0.00000 0.00001 1.98997 A57 2.10461 -0.00001 0.00003 -0.00003 0.00001 2.10462 A58 2.19560 -0.00000 -0.00004 0.00001 -0.00003 2.19556 A59 1.98298 0.00001 0.00001 0.00002 0.00002 1.98300 A60 2.05833 0.00001 0.00004 0.00000 0.00004 2.05837 A61 2.16143 -0.00001 -0.00003 -0.00001 -0.00004 2.16140 A62 2.06340 -0.00000 -0.00001 0.00001 -0.00000 2.06340 A63 2.17505 -0.00001 -0.00002 -0.00001 -0.00004 2.17501 A64 1.99426 0.00000 0.00005 -0.00001 0.00004 1.99430 A65 2.11385 0.00000 -0.00003 0.00003 0.00000 2.11386 D1 3.11965 0.00001 -0.00162 0.00001 -0.00161 3.11803 D2 1.21805 0.00001 -0.00165 -0.00001 -0.00167 1.21638 D3 -0.98164 0.00001 -0.00165 -0.00006 -0.00171 -0.98335 D4 -0.75118 0.00002 0.00242 0.00083 0.00325 -0.74793 D5 1.08295 0.00002 0.00236 0.00077 0.00312 1.08608 D6 -2.99262 0.00002 0.00252 0.00071 0.00323 -2.98939 D7 -2.62719 -0.00003 -0.00102 -0.00043 -0.00145 -2.62864 D8 1.83615 -0.00002 -0.00089 -0.00035 -0.00124 1.83491 D9 -0.37069 -0.00002 -0.00108 -0.00024 -0.00133 -0.37202 D10 3.02965 0.00001 0.00240 0.00063 0.00303 3.03268 D11 0.94437 0.00001 0.00248 0.00059 0.00307 0.94744 D12 -1.15277 0.00001 0.00238 0.00067 0.00305 -1.14973 D13 -1.46428 0.00001 0.00010 0.00053 0.00064 -1.46364 D14 2.83173 0.00001 0.00018 0.00056 0.00073 2.83246 D15 0.70757 0.00001 0.00013 0.00052 0.00065 0.70822 D16 -2.20229 0.00000 -0.00022 0.00017 -0.00005 -2.20234 D17 0.01526 0.00000 -0.00022 0.00019 -0.00003 0.01522 D18 2.10787 -0.00000 -0.00018 0.00013 -0.00005 2.10782 D19 2.36421 -0.00001 0.00040 -0.00010 0.00030 2.36451 D20 0.21822 -0.00000 0.00048 -0.00022 0.00026 0.21848 D21 -1.82800 -0.00000 0.00054 -0.00018 0.00035 -1.82764 D22 1.14889 -0.00001 0.00039 -0.00016 0.00023 1.14912 D23 -0.98719 0.00000 0.00044 -0.00016 0.00028 -0.98691 D24 -3.10411 -0.00000 0.00038 -0.00021 0.00017 -3.10394 D25 -1.87737 -0.00002 -0.00208 -0.00042 -0.00250 -1.87987 D26 2.26973 -0.00001 -0.00203 -0.00042 -0.00245 2.26728 D27 0.15281 -0.00002 -0.00209 -0.00047 -0.00256 0.15024 D28 0.07758 -0.00001 -0.00211 0.00011 -0.00199 0.07559 D29 -3.07657 -0.00001 -0.00194 0.00006 -0.00188 -3.07845 D30 3.10238 0.00000 0.00040 0.00038 0.00078 3.10315 D31 -0.05178 0.00001 0.00056 0.00033 0.00089 -0.05089 D32 3.07347 0.00001 0.00189 0.00001 0.00190 3.07537 D33 -0.07540 0.00001 0.00228 0.00008 0.00235 -0.07305 D34 0.04875 -0.00001 -0.00062 -0.00024 -0.00087 0.04788 D35 -3.10012 -0.00000 -0.00023 -0.00018 -0.00042 -3.10053 D36 -3.12177 -0.00000 0.00004 -0.00027 -0.00023 -3.12200 D37 0.03219 -0.00001 -0.00012 -0.00022 -0.00034 0.03185 D38 -0.00339 0.00000 -0.00077 0.00002 -0.00075 -0.00414 D39 -3.13262 -0.00000 -0.00093 0.00007 -0.00086 -3.13348 D40 3.13394 -0.00000 -0.00033 0.00006 -0.00027 3.13367 D41 -0.00442 0.00000 -0.00029 -0.00000 -0.00029 -0.00471 D42 0.01579 -0.00000 0.00049 -0.00023 0.00026 0.01604 D43 -3.12257 -0.00000 0.00054 -0.00029 0.00024 -3.12233 D44 1.19933 -0.00000 0.00036 -0.00008 0.00027 1.19960 D45 -2.99482 0.00001 0.00022 0.00008 0.00031 -2.99452 D46 -0.88351 -0.00000 0.00026 -0.00004 0.00022 -0.88328 D47 -3.00985 -0.00000 0.00030 -0.00016 0.00014 -3.00971 D48 -0.92082 0.00000 0.00016 0.00000 0.00017 -0.92065 D49 1.19050 -0.00000 0.00020 -0.00011 0.00009 1.19059 D50 -0.89994 -0.00000 0.00035 -0.00016 0.00018 -0.89976 D51 1.18908 0.00000 0.00021 0.00000 0.00022 1.18931 D52 -2.98278 -0.00000 0.00025 -0.00012 0.00014 -2.98264 D53 1.03475 0.00000 0.00006 0.00013 0.00019 1.03494 D54 -2.11314 0.00000 -0.00004 0.00005 0.00000 -2.11313 D55 -1.02554 0.00000 0.00009 0.00011 0.00019 -1.02535 D56 2.10975 0.00000 -0.00001 0.00002 0.00001 2.10976 D57 -3.13690 0.00000 0.00007 0.00011 0.00018 -3.13671 D58 -0.00160 0.00000 -0.00003 0.00003 -0.00000 -0.00160 D59 -0.24299 -0.00000 -0.00014 -0.00007 -0.00021 -0.24319 D60 1.77559 -0.00000 -0.00024 -0.00003 -0.00027 1.77533 D61 -2.40498 -0.00000 -0.00015 -0.00017 -0.00032 -2.40530 D62 1.91492 -0.00000 -0.00021 0.00001 -0.00020 1.91472 D63 -2.34968 -0.00000 -0.00031 0.00005 -0.00026 -2.34995 D64 -0.24707 -0.00000 -0.00022 -0.00009 -0.00031 -0.24739 D65 -2.31674 0.00000 -0.00017 0.00007 -0.00011 -2.31684 D66 -0.29816 0.00000 -0.00027 0.00011 -0.00017 -0.29832 D67 1.80445 0.00000 -0.00018 -0.00003 -0.00022 1.80424 D68 -2.40602 0.00000 -0.00051 0.00016 -0.00035 -2.40637 D69 -0.35381 0.00000 -0.00053 0.00018 -0.00036 -0.35417 D70 1.70030 0.00000 -0.00059 0.00018 -0.00041 1.69989 D71 1.76741 -0.00000 -0.00043 0.00004 -0.00039 1.76703 D72 -2.46357 0.00000 -0.00045 0.00006 -0.00039 -2.46396 D73 -0.40945 0.00000 -0.00051 0.00006 -0.00045 -0.40990 D74 -0.35532 0.00000 -0.00053 0.00016 -0.00037 -0.35569 D75 1.69688 0.00000 -0.00055 0.00017 -0.00038 1.69651 D76 -2.53219 0.00000 -0.00061 0.00018 -0.00043 -2.53262 D77 2.44641 0.00000 0.00041 -0.00006 0.00035 2.44676 D78 0.41104 -0.00000 0.00051 -0.00012 0.00040 0.41144 D79 -1.67767 0.00000 0.00048 -0.00002 0.00047 -1.67720 D80 0.35363 -0.00000 0.00040 -0.00007 0.00033 0.35397 D81 -1.68173 -0.00000 0.00050 -0.00013 0.00038 -1.68135 D82 2.51274 -0.00000 0.00047 -0.00002 0.00045 2.51319 D83 -1.70405 0.00000 0.00049 -0.00005 0.00044 -1.70361 D84 2.54377 0.00000 0.00059 -0.00010 0.00049 2.54425 D85 0.45505 0.00000 0.00056 -0.00000 0.00056 0.45561 D86 -0.00682 0.00000 0.00020 -0.00003 0.00018 -0.00665 D87 3.14070 0.00000 0.00030 0.00005 0.00035 3.14106 D88 3.13134 0.00000 0.00016 0.00003 0.00019 3.13153 D89 -0.00432 0.00000 0.00025 0.00011 0.00037 -0.00395 D90 3.13014 0.00000 0.00028 0.00009 0.00036 3.13051 D91 -0.00370 -0.00000 -0.00014 0.00002 -0.00012 -0.00382 D92 -0.01776 0.00000 0.00018 0.00000 0.00018 -0.01758 D93 3.13158 -0.00000 -0.00024 -0.00006 -0.00030 3.13128 Item Value Threshold Converged? Maximum Force 0.000088 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.006310 0.010000 YES RMS Displacement 0.001730 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6076 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6261 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4746 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4455 -DE/DX = 0.0 ! ! R6 R(3,22) 0.9719 -DE/DX = 0.0 ! ! R7 R(4,23) 0.9716 -DE/DX = 0.0 ! ! R8 R(5,16) 1.4228 -DE/DX = 0.0 ! ! R9 R(5,24) 0.9691 -DE/DX = 0.0 ! ! R10 R(6,14) 1.4106 -DE/DX = 0.0 ! ! R11 R(6,15) 1.436 -DE/DX = 0.0 ! ! R12 R(8,18) 1.2237 -DE/DX = 0.0 ! ! R13 R(9,19) 1.2212 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.3944 -DE/DX = 0.0 ! ! R16 R(10,21) 1.387 -DE/DX = 0.0 ! ! R17 R(11,18) 1.382 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4073 -DE/DX = 0.0 ! ! R19 R(11,25) 1.0142 -DE/DX = 0.0 ! ! R20 R(12,15) 1.5143 -DE/DX = 0.0 ! ! R21 R(12,26) 1.0971 -DE/DX = 0.0 ! ! R22 R(12,27) 1.0936 -DE/DX = 0.0 ! ! R23 R(13,20) 1.5015 -DE/DX = 0.0 ! ! R24 R(13,28) 1.0959 -DE/DX = 0.0 ! ! R25 R(13,29) 1.0958 -DE/DX = 0.0 ! ! R26 R(13,30) 1.0943 -DE/DX = 0.0 ! ! R27 R(14,17) 1.5396 -DE/DX = 0.0 ! ! R28 R(14,31) 1.0952 -DE/DX = 0.0 ! ! R29 R(15,16) 1.5493 -DE/DX = 0.0 ! ! R30 R(15,32) 1.0982 -DE/DX = 0.0 ! ! R31 R(16,17) 1.5317 -DE/DX = 0.0 ! ! R32 R(16,33) 1.0934 -DE/DX = 0.0 ! ! R33 R(17,34) 1.095 -DE/DX = 0.0 ! ! R34 R(17,35) 1.0909 -DE/DX = 0.0 ! ! R35 R(19,20) 1.4627 -DE/DX = 0.0 ! ! R36 R(20,21) 1.3518 -DE/DX = 0.0 ! ! R37 R(21,36) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.2145 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.3407 -DE/DX = 0.0 ! ! A3 A(2,1,7) 119.1093 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.1732 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.0218 -DE/DX = 0.0 ! ! A6 A(4,1,7) 114.0951 -DE/DX = 0.0 ! ! A7 A(1,2,12) 119.023 -DE/DX = 0.0 ! ! A8 A(1,3,22) 112.1539 -DE/DX = 0.0 ! ! A9 A(1,4,23) 109.6339 -DE/DX = 0.0 ! ! A10 A(16,5,24) 108.2968 -DE/DX = 0.0 ! ! A11 A(14,6,15) 111.6649 -DE/DX = 0.0 ! ! A12 A(14,10,18) 119.4266 -DE/DX = 0.0 ! ! A13 A(14,10,21) 119.4961 -DE/DX = 0.0 ! ! A14 A(18,10,21) 120.741 -DE/DX = 0.0 ! ! A15 A(18,11,19) 128.716 -DE/DX = 0.0 ! ! A16 A(18,11,25) 115.064 -DE/DX = 0.0 ! ! A17 A(19,11,25) 116.2079 -DE/DX = 0.0 ! ! A18 A(2,12,15) 108.7871 -DE/DX = 0.0 ! ! A19 A(2,12,26) 108.7157 -DE/DX = 0.0 ! ! A20 A(2,12,27) 109.8076 -DE/DX = 0.0 ! ! A21 A(15,12,26) 109.7489 -DE/DX = 0.0 ! ! A22 A(15,12,27) 109.9456 -DE/DX = 0.0 ! ! A23 A(26,12,27) 109.8115 -DE/DX = 0.0 ! ! A24 A(20,13,28) 110.8133 -DE/DX = 0.0 ! ! A25 A(20,13,29) 110.8048 -DE/DX = 0.0 ! ! A26 A(20,13,30) 111.3463 -DE/DX = 0.0 ! ! A27 A(28,13,29) 106.5372 -DE/DX = 0.0 ! ! A28 A(28,13,30) 108.5922 -DE/DX = 0.0 ! ! A29 A(29,13,30) 108.5884 -DE/DX = 0.0 ! ! A30 A(6,14,10) 110.0624 -DE/DX = 0.0 ! ! A31 A(6,14,17) 107.6856 -DE/DX = 0.0 ! ! A32 A(6,14,31) 108.8625 -DE/DX = 0.0 ! ! A33 A(10,14,17) 115.7893 -DE/DX = 0.0 ! ! A34 A(10,14,31) 103.7132 -DE/DX = 0.0 ! ! A35 A(17,14,31) 110.5596 -DE/DX = 0.0 ! ! A36 A(6,15,12) 109.538 -DE/DX = 0.0 ! ! A37 A(6,15,16) 107.4658 -DE/DX = 0.0 ! ! A38 A(6,15,32) 108.8355 -DE/DX = 0.0 ! ! A39 A(12,15,16) 112.8715 -DE/DX = 0.0 ! ! A40 A(12,15,32) 109.5945 -DE/DX = 0.0 ! ! A41 A(16,15,32) 108.4409 -DE/DX = 0.0 ! ! A42 A(5,16,15) 112.5852 -DE/DX = 0.0 ! ! A43 A(5,16,17) 109.2501 -DE/DX = 0.0 ! ! A44 A(5,16,33) 111.0 -DE/DX = 0.0 ! ! A45 A(15,16,17) 103.058 -DE/DX = 0.0 ! ! A46 A(15,16,33) 110.4766 -DE/DX = 0.0 ! ! A47 A(17,16,33) 110.1855 -DE/DX = 0.0 ! ! A48 A(14,17,16) 105.5918 -DE/DX = 0.0 ! ! A49 A(14,17,34) 109.1972 -DE/DX = 0.0 ! ! A50 A(14,17,35) 112.7585 -DE/DX = 0.0 ! ! A51 A(16,17,34) 107.7862 -DE/DX = 0.0 ! ! A52 A(16,17,35) 113.0212 -DE/DX = 0.0 ! ! A53 A(34,17,35) 108.3252 -DE/DX = 0.0 ! ! A54 A(8,18,10) 123.6802 -DE/DX = 0.0 ! ! A55 A(8,18,11) 122.2993 -DE/DX = 0.0 ! ! A56 A(10,18,11) 114.0165 -DE/DX = 0.0 ! ! A57 A(9,19,11) 120.5851 -DE/DX = 0.0 ! ! A58 A(9,19,20) 125.7984 -DE/DX = 0.0 ! ! A59 A(11,19,20) 113.6162 -DE/DX = 0.0 ! ! A60 A(13,20,19) 117.9336 -DE/DX = 0.0 ! ! A61 A(13,20,21) 123.8411 -DE/DX = 0.0 ! ! A62 A(19,20,21) 118.2244 -DE/DX = 0.0 ! ! A63 A(10,21,20) 124.6212 -DE/DX = 0.0 ! ! A64 A(10,21,36) 114.2626 -DE/DX = 0.0 ! ! A65 A(20,21,36) 121.1149 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 178.7426 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 69.789 -DE/DX = 0.0 ! ! D3 D(7,1,2,12) -56.2439 -DE/DX = 0.0 ! ! D4 D(2,1,3,22) -43.0393 -DE/DX = 0.0 ! ! D5 D(4,1,3,22) 62.0486 -DE/DX = 0.0 ! ! D6 D(7,1,3,22) -171.4644 -DE/DX = 0.0 ! ! D7 D(2,1,4,23) -150.5267 -DE/DX = 0.0 ! ! D8 D(3,1,4,23) 105.2037 -DE/DX = 0.0 ! ! D9 D(7,1,4,23) -21.2389 -DE/DX = 0.0 ! ! D10 D(1,2,12,15) 173.5861 -DE/DX = 0.0 ! ! D11 D(1,2,12,26) 54.1082 -DE/DX = 0.0 ! ! D12 D(1,2,12,27) -66.049 -DE/DX = 0.0 ! ! D13 D(24,5,16,15) -83.8968 -DE/DX = 0.0 ! ! D14 D(24,5,16,17) 162.2462 -DE/DX = 0.0 ! ! D15 D(24,5,16,33) 40.5408 -DE/DX = 0.0 ! ! D16 D(15,6,14,10) -126.1818 -DE/DX = 0.0 ! ! D17 D(15,6,14,17) 0.8741 -DE/DX = 0.0 ! ! D18 D(15,6,14,31) 120.7722 -DE/DX = 0.0 ! ! D19 D(14,6,15,12) 135.4594 -DE/DX = 0.0 ! ! D20 D(14,6,15,16) 12.5029 -DE/DX = 0.0 ! ! D21 D(14,6,15,32) -104.7364 -DE/DX = 0.0 ! ! D22 D(18,10,14,6) 65.8266 -DE/DX = 0.0 ! ! D23 D(18,10,14,17) -56.5618 -DE/DX = 0.0 ! ! D24 D(18,10,14,31) -177.8524 -DE/DX = 0.0 ! ! D25 D(21,10,14,6) -107.5656 -DE/DX = 0.0 ! ! D26 D(21,10,14,17) 130.0459 -DE/DX = 0.0 ! ! D27 D(21,10,14,31) 8.7553 -DE/DX = 0.0 ! ! D28 D(14,10,18,8) 4.445 -DE/DX = 0.0 ! ! D29 D(14,10,18,11) -176.2747 -DE/DX = 0.0 ! ! D30 D(21,10,18,8) 177.7531 -DE/DX = 0.0 ! ! D31 D(21,10,18,11) -2.9666 -DE/DX = 0.0 ! ! D32 D(14,10,21,20) 176.0968 -DE/DX = 0.0 ! ! D33 D(14,10,21,36) -4.3201 -DE/DX = 0.0 ! ! D34 D(18,10,21,20) 2.7934 -DE/DX = 0.0 ! ! D35 D(18,10,21,36) -177.6236 -DE/DX = 0.0 ! ! D36 D(19,11,18,8) -178.8642 -DE/DX = 0.0 ! ! D37 D(19,11,18,10) 1.8443 -DE/DX = 0.0 ! ! D38 D(25,11,18,8) -0.1943 -DE/DX = 0.0 ! ! D39 D(25,11,18,10) -179.4857 -DE/DX = 0.0 ! ! D40 D(18,11,19,9) 179.5616 -DE/DX = 0.0 ! ! D41 D(18,11,19,20) -0.2532 -DE/DX = 0.0 ! ! D42 D(25,11,19,9) 0.9044 -DE/DX = 0.0 ! ! D43 D(25,11,19,20) -178.9104 -DE/DX = 0.0 ! ! D44 D(2,12,15,6) 68.7168 -DE/DX = 0.0 ! ! D45 D(2,12,15,16) -171.5908 -DE/DX = 0.0 ! ! D46 D(2,12,15,32) -50.6211 -DE/DX = 0.0 ! ! D47 D(26,12,15,6) -172.4515 -DE/DX = 0.0 ! ! D48 D(26,12,15,16) -52.7591 -DE/DX = 0.0 ! ! D49 D(26,12,15,32) 68.2106 -DE/DX = 0.0 ! ! D50 D(27,12,15,6) -51.5629 -DE/DX = 0.0 ! ! D51 D(27,12,15,16) 68.1295 -DE/DX = 0.0 ! ! D52 D(27,12,15,32) -170.9008 -DE/DX = 0.0 ! ! D53 D(28,13,20,19) 59.2869 -DE/DX = 0.0 ! ! D54 D(28,13,20,21) -121.0738 -DE/DX = 0.0 ! ! D55 D(29,13,20,19) -58.7593 -DE/DX = 0.0 ! ! D56 D(29,13,20,21) 120.88 -DE/DX = 0.0 ! ! D57 D(30,13,20,19) -179.7309 -DE/DX = 0.0 ! ! D58 D(30,13,20,21) -0.0916 -DE/DX = 0.0 ! ! D59 D(6,14,17,16) -13.9221 -DE/DX = 0.0 ! ! D60 D(6,14,17,34) 101.7341 -DE/DX = 0.0 ! ! D61 D(6,14,17,35) -137.7953 -DE/DX = 0.0 ! ! D62 D(10,14,17,16) 109.717 -DE/DX = 0.0 ! ! D63 D(10,14,17,34) -134.6268 -DE/DX = 0.0 ! ! D64 D(10,14,17,35) -14.1562 -DE/DX = 0.0 ! ! D65 D(31,14,17,16) -132.7392 -DE/DX = 0.0 ! ! D66 D(31,14,17,34) -17.0831 -DE/DX = 0.0 ! ! D67 D(31,14,17,35) 103.3876 -DE/DX = 0.0 ! ! D68 D(6,15,16,5) -137.8549 -DE/DX = 0.0 ! ! D69 D(6,15,16,17) -20.2721 -DE/DX = 0.0 ! ! D70 D(6,15,16,33) 97.42 -DE/DX = 0.0 ! ! D71 D(12,15,16,5) 101.2653 -DE/DX = 0.0 ! ! D72 D(12,15,16,17) -141.1519 -DE/DX = 0.0 ! ! D73 D(12,15,16,33) -23.4598 -DE/DX = 0.0 ! ! D74 D(32,15,16,5) -20.3585 -DE/DX = 0.0 ! ! D75 D(32,15,16,17) 97.2243 -DE/DX = 0.0 ! ! D76 D(32,15,16,33) -145.0836 -DE/DX = 0.0 ! ! D77 D(5,16,17,14) 140.1689 -DE/DX = 0.0 ! ! D78 D(5,16,17,34) 23.551 -DE/DX = 0.0 ! ! D79 D(5,16,17,35) -96.1237 -DE/DX = 0.0 ! ! D80 D(15,16,17,14) 20.2617 -DE/DX = 0.0 ! ! D81 D(15,16,17,34) -96.3561 -DE/DX = 0.0 ! ! D82 D(15,16,17,35) 143.9692 -DE/DX = 0.0 ! ! D83 D(33,16,17,14) -97.635 -DE/DX = 0.0 ! ! D84 D(33,16,17,34) 145.7471 -DE/DX = 0.0 ! ! D85 D(33,16,17,35) 26.0725 -DE/DX = 0.0 ! ! D86 D(9,19,20,13) -0.391 -DE/DX = 0.0 ! ! D87 D(9,19,20,21) 179.949 -DE/DX = 0.0 ! ! D88 D(11,19,20,13) 179.4124 -DE/DX = 0.0 ! ! D89 D(11,19,20,21) -0.2476 -DE/DX = 0.0 ! ! D90 D(13,20,21,10) 179.3439 -DE/DX = 0.0 ! ! D91 D(13,20,21,36) -0.2121 -DE/DX = 0.0 ! ! D92 D(19,20,21,10) -1.0178 -DE/DX = 0.0 ! ! D93 D(19,20,21,36) 179.4262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606078 0.000000 3 O 1.607585 2.465671 0.000000 4 O 1.626074 2.500142 2.585477 0.000000 5 O 5.819291 4.529244 6.876716 6.492677 0.000000 6 O 4.430305 2.900248 5.073567 4.642386 3.557348 7 O 1.474609 2.656736 2.586278 2.603158 5.986828 8 O 5.501729 4.503222 6.672111 4.989801 4.307287 9 O 8.733056 7.921780 9.409409 7.701357 8.518775 10 N 6.281046 4.958925 7.015208 5.961435 4.762070 11 N 6.936067 6.017312 7.828180 6.088647 6.329067 12 C 2.630884 1.445480 3.849667 3.106262 3.404989 13 C 9.180338 8.067391 9.516672 8.523023 8.490754 14 C 5.778194 4.270983 6.477984 5.850748 3.590796 15 C 3.922497 2.406728 4.827336 4.453326 2.473434 16 C 5.165004 3.800224 6.258847 5.557234 1.422834 17 C 6.242802 4.758942 7.164249 6.468756 2.409922 18 C 6.066517 4.972465 7.022504 5.489838 4.969953 19 C 7.880815 6.933074 8.571552 7.007647 7.377789 20 C 7.981490 6.848915 8.493099 7.336476 7.167523 21 C 7.229171 5.936396 7.748740 6.831406 5.986088 22 H 2.169633 2.516240 0.971909 2.796751 6.937561 23 H 2.156383 3.312405 3.118341 0.971649 7.081501 24 H 5.576401 4.488184 6.744532 6.305701 0.969081 25 H 7.073371 6.334179 8.075808 6.078376 6.731935 26 H 2.824974 2.076243 4.199968 3.511497 3.208231 27 H 2.931389 2.087236 4.241048 2.794284 3.969823 28 H 10.088230 8.969398 10.509883 9.386157 9.044565 29 H 9.211159 8.238691 9.446580 8.434095 9.182398 30 H 9.372272 8.167506 9.591830 8.878608 8.486527 31 H 6.451937 4.900674 6.940385 6.617706 4.178059 32 H 4.096647 2.580725 4.769186 4.963183 2.492724 33 H 5.158215 4.011136 6.442762 5.321637 2.082081 34 H 6.858505 5.315842 7.660398 7.271312 2.403631 35 H 6.984956 5.587773 8.010831 7.033817 2.998783 36 H 7.546502 6.160741 7.909658 7.335054 6.089364 6 7 8 9 10 6 O 0.000000 7 O 5.444037 0.000000 8 O 3.026946 6.232968 0.000000 9 O 6.108259 9.840188 4.566744 0.000000 10 N 2.368686 7.320649 2.309621 4.053904 0.000000 11 N 4.212027 7.922172 2.283524 2.284916 2.328741 12 C 2.410281 3.255267 3.385547 7.364560 4.230582 13 C 5.738623 10.455542 5.594087 2.899917 3.815883 14 C 1.410624 6.725103 2.814356 5.531008 1.479506 15 C 1.435959 4.606940 3.271066 7.158235 3.449076 16 C 2.407826 5.600898 2.959063 7.162485 3.465782 17 C 2.383269 6.899207 2.958018 6.405264 2.557642 18 C 2.987878 6.998407 1.223663 3.592362 1.394446 19 C 4.936298 8.994907 3.612470 1.221231 2.835439 20 C 4.508180 9.182719 4.093001 2.391752 2.425169 21 C 3.343870 8.395685 3.552926 3.562420 1.386970 22 H 4.681704 3.413181 6.473036 8.860310 6.534575 23 H 5.520394 2.622768 5.533847 8.222235 6.740964 24 H 4.110142 5.516975 4.597752 9.016445 5.420314 25 H 4.886231 7.956310 2.468192 2.480656 3.235270 26 H 3.355954 2.910185 3.965877 8.218041 5.104714 27 H 2.600729 3.641765 2.622875 6.527048 3.845999 28 H 6.562955 11.317100 6.071538 2.895271 4.447714 29 H 6.190553 10.539334 6.053469 2.892575 4.451934 30 H 5.729834 10.672103 6.093615 3.973064 4.041271 31 H 2.046539 7.463730 3.853835 5.883992 2.038800 32 H 2.070324 4.687658 4.354663 8.103840 4.266235 33 H 2.978333 5.490938 2.387045 6.868350 3.622419 34 H 2.976877 7.472055 4.052091 7.244317 3.353885 35 H 3.245636 7.597226 2.788101 6.023951 2.641131 36 H 3.460326 8.739344 4.388032 4.495872 2.082964 11 12 13 14 15 11 N 0.000000 12 C 5.250493 0.000000 13 C 3.780876 7.726703 0.000000 14 C 3.701814 3.534026 4.988510 0.000000 15 C 5.052181 1.514286 7.077878 2.355302 0.000000 16 C 4.959120 2.552829 7.262518 2.446318 1.549267 17 C 4.398315 3.685862 6.145556 1.539648 2.412210 18 C 1.381988 4.078557 4.370909 2.482065 3.723236 19 C 1.407299 6.338987 2.539963 4.312092 6.012174 20 C 2.401897 6.370357 1.501481 3.750786 5.768501 21 C 2.667556 5.425768 2.518412 2.476554 4.622917 22 H 7.408827 3.927753 8.782812 6.060152 4.705116 23 H 6.647968 3.787475 9.276581 6.684403 5.223732 24 H 6.767472 3.343963 9.211974 4.340183 2.829297 25 H 1.014179 5.517516 4.592813 4.502285 5.542936 26 H 6.033024 1.097114 8.717016 4.340494 2.149291 27 H 4.421544 1.093551 7.222025 3.538637 2.149114 28 H 4.132054 8.514384 1.095932 5.673232 7.839497 29 H 4.123923 8.039092 1.095840 5.648181 7.553947 30 H 4.557500 7.904428 1.094329 4.958391 7.107942 31 H 4.365220 4.377663 4.768246 1.095220 3.088136 32 H 6.064328 2.148132 7.745151 2.972239 1.098189 33 H 4.596591 2.593427 7.404274 3.008740 2.186543 34 H 5.364858 4.367919 6.636067 2.162967 2.936873 35 H 4.066317 4.398556 6.018045 2.204556 3.326440 36 H 3.749894 5.772836 2.767124 2.580121 4.783750 16 17 18 19 20 16 C 0.000000 17 C 1.531731 0.000000 18 C 3.589364 3.094428 0.000000 19 C 6.025738 5.227563 2.514609 0.000000 20 C 5.886800 4.865029 2.869611 1.462665 0.000000 21 C 4.763156 3.681617 2.417722 2.415961 1.351787 22 H 6.206909 6.924108 6.658027 8.023813 7.848583 23 H 6.203851 7.200801 6.130778 7.615876 8.075533 24 H 1.956866 3.233294 5.434412 7.916365 7.837577 25 H 5.383243 5.025009 2.031246 2.066321 3.319885 26 H 2.739666 4.144000 4.849329 7.215193 7.323134 27 H 2.863320 3.805575 3.384236 5.581423 5.820610 28 H 7.847774 6.656889 4.869843 2.829004 2.150557 29 H 7.896347 6.909811 4.858551 2.825136 2.150382 30 H 7.350059 6.152354 4.886512 3.467749 2.155969 31 H 3.276977 2.180455 3.326695 4.675412 3.783864 32 H 2.163939 2.955093 4.736720 6.933853 6.533414 33 H 1.093410 2.167387 3.315752 5.820561 5.949735 34 H 2.137770 1.095049 4.107849 6.056045 5.500109 35 H 2.200724 1.090896 2.912003 4.918915 4.720030 36 H 5.010131 3.823947 3.356474 3.420798 2.126393 21 22 23 24 25 21 C 0.000000 22 H 7.131592 0.000000 23 H 7.642385 3.506144 0.000000 24 H 6.710164 6.939172 6.788093 0.000000 25 H 3.681625 7.740019 6.503940 7.051881 0.000000 26 H 6.371679 4.503334 3.979086 2.841585 6.194806 27 H 5.051550 4.257182 3.419086 3.930769 4.569986 28 H 3.238281 9.804786 10.100049 9.773198 4.836429 29 H 3.237087 8.677461 9.155203 9.852796 4.821532 30 H 2.654640 8.815404 9.696216 9.271602 5.455317 31 H 2.432427 6.426461 7.502667 5.022600 5.267559 32 H 5.306091 4.673467 5.744683 2.856605 6.607247 33 H 4.999525 6.464349 5.847478 2.225051 4.829736 34 H 4.245111 7.410516 8.033070 3.358786 6.048278 35 H 3.719457 7.782709 7.699079 3.724257 4.614994 36 H 1.085324 7.239011 8.206702 6.894851 4.763490 26 27 28 29 30 26 H 0.000000 27 H 1.792419 0.000000 28 H 9.457939 7.963382 0.000000 29 H 9.064532 7.481038 1.756591 0.000000 30 H 8.909708 7.540105 1.778587 1.778471 0.000000 31 H 5.198944 4.504020 5.479696 5.485053 4.503946 32 H 2.533935 3.052072 8.543802 8.233732 7.640466 33 H 2.637530 2.558294 7.923471 7.994562 7.647346 34 H 4.745363 4.684956 7.131835 7.463879 6.478667 35 H 4.789808 4.305006 6.365468 6.845830 6.139834 36 H 6.726464 5.586919 3.533988 3.530375 2.447704 31 32 33 34 35 31 H 0.000000 32 H 3.397905 0.000000 33 H 3.996575 3.013172 0.000000 34 H 2.304751 3.099377 2.990454 0.000000 35 H 2.836593 3.984609 2.380215 1.772107 0.000000 36 H 2.060637 5.265367 5.456397 4.123779 4.031209 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.890200 -1.281153 0.076227 2 8 0 -2.768150 -0.268380 0.619164 3 8 0 -4.327147 -1.987124 1.452820 4 8 0 -2.980962 -2.367945 -0.721450 5 8 0 -1.227481 3.873720 -0.372501 6 8 0 -0.116338 0.816842 1.068187 7 8 0 -5.018394 -0.747712 -0.709325 8 8 0 1.015086 0.450202 -1.715311 9 8 0 4.704695 -2.186763 -1.178329 10 7 0 2.113218 0.550222 0.314085 11 7 0 2.873573 -0.837300 -1.394621 12 6 0 -2.068885 0.574684 -0.324067 13 6 0 5.168473 -1.364254 1.563551 14 6 0 1.120341 1.475181 0.903647 15 6 0 -1.188597 1.538917 0.443011 16 6 0 -0.553004 2.624093 -0.461778 17 6 0 0.859237 2.770276 0.113033 18 6 0 1.925283 0.081002 -0.985527 19 6 0 3.954927 -1.369107 -0.667748 20 6 0 4.055521 -0.850785 0.696295 21 6 0 3.139465 0.055358 1.105043 22 1 0 -3.562193 -2.209395 2.009639 23 1 0 -3.493749 -2.747567 -1.454279 24 1 0 -1.986232 3.853637 -0.975006 25 1 0 2.756661 -1.183078 -2.340839 26 1 0 -2.807727 1.134136 -0.911250 27 1 0 -1.456742 -0.041282 -0.988687 28 1 0 6.143983 -1.152658 1.111142 29 1 0 5.105361 -2.452686 1.673993 30 1 0 5.139658 -0.910375 2.558900 31 1 0 1.533657 1.704401 1.891643 32 1 0 -1.780657 2.038658 1.221305 33 1 0 -0.504694 2.278033 -1.497854 34 1 0 0.852653 3.619236 0.804666 35 1 0 1.614043 2.957062 -0.652102 36 1 0 3.164408 0.463805 2.110268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4165905 0.1475432 0.1248539 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24576 -19.19065 -19.19053 -19.18706 -19.17099 Alpha occ. eigenvalues -- -19.16142 -19.14096 -19.13110 -19.11281 -14.41237 Alpha occ. eigenvalues -- -14.39530 -10.34716 -10.30831 -10.30514 -10.26533 Alpha occ. eigenvalues -- -10.25546 -10.25295 -10.25002 -10.21664 -10.20713 Alpha occ. eigenvalues -- -10.19777 -6.69124 -4.85525 -4.85508 -4.85304 Alpha occ. eigenvalues -- -1.10305 -1.08937 -1.06560 -1.04668 -1.03946 Alpha occ. eigenvalues -- -1.03874 -1.03337 -0.98465 -0.96370 -0.93494 Alpha occ. eigenvalues -- -0.82626 -0.79605 -0.78771 -0.72002 -0.71506 Alpha occ. eigenvalues -- -0.68328 -0.65786 -0.62607 -0.61454 -0.60385 Alpha occ. eigenvalues -- -0.57907 -0.57229 -0.55436 -0.55018 -0.52977 Alpha occ. eigenvalues -- -0.52064 -0.50009 -0.49418 -0.48878 -0.47823 Alpha occ. eigenvalues -- -0.46630 -0.44979 -0.44861 -0.43989 -0.43103 Alpha occ. eigenvalues -- -0.42959 -0.42090 -0.42048 -0.41156 -0.40395 Alpha occ. eigenvalues -- -0.39639 -0.39293 -0.39164 -0.38410 -0.37123 Alpha occ. eigenvalues -- -0.37056 -0.36198 -0.35297 -0.34418 -0.33616 Alpha occ. eigenvalues -- -0.32407 -0.30550 -0.29989 -0.29324 -0.29075 Alpha occ. eigenvalues -- -0.28343 -0.27953 -0.26678 -0.24361 Alpha virt. eigenvalues -- -0.04116 -0.00001 0.03186 0.04890 0.06464 Alpha virt. eigenvalues -- 0.07225 0.08295 0.08914 0.09868 0.10383 Alpha virt. eigenvalues -- 0.10571 0.11184 0.12396 0.12717 0.14381 Alpha virt. eigenvalues -- 0.14405 0.14685 0.14924 0.15531 0.16795 Alpha virt. eigenvalues -- 0.17669 0.18056 0.18225 0.18685 0.20010 Alpha virt. eigenvalues -- 0.20700 0.22264 0.22557 0.23230 0.24341 Alpha virt. eigenvalues -- 0.24950 0.27667 0.28888 0.29581 0.30520 Alpha virt. eigenvalues -- 0.31768 0.32388 0.33806 0.34484 0.35993 Alpha virt. eigenvalues -- 0.37359 0.38084 0.41095 0.45375 0.46506 Alpha virt. eigenvalues -- 0.48181 0.50509 0.51929 0.52343 0.52899 Alpha virt. eigenvalues -- 0.54044 0.54257 0.55919 0.56975 0.57130 Alpha virt. eigenvalues -- 0.58479 0.58708 0.58809 0.60641 0.61543 Alpha virt. eigenvalues -- 0.62388 0.63054 0.63529 0.65491 0.66562 Alpha virt. eigenvalues -- 0.68494 0.69346 0.70708 0.72089 0.73102 Alpha virt. eigenvalues -- 0.73596 0.75384 0.76071 0.76622 0.77178 Alpha virt. eigenvalues -- 0.77422 0.78228 0.80091 0.80290 0.80978 Alpha virt. eigenvalues -- 0.82974 0.83661 0.83958 0.85033 0.86042 Alpha virt. eigenvalues -- 0.86471 0.86998 0.87389 0.87860 0.88243 Alpha virt. eigenvalues -- 0.89973 0.90309 0.91456 0.91888 0.93440 Alpha virt. eigenvalues -- 0.93587 0.94709 0.95195 0.96816 0.96985 Alpha virt. eigenvalues -- 0.98108 0.98263 0.99538 1.00381 1.01791 Alpha virt. eigenvalues -- 1.02390 1.03827 1.04566 1.05877 1.06001 Alpha virt. eigenvalues -- 1.07975 1.08236 1.11055 1.11592 1.13605 Alpha virt. eigenvalues -- 1.13894 1.14641 1.15174 1.15706 1.17674 Alpha virt. eigenvalues -- 1.19349 1.21632 1.21881 1.23946 1.24589 Alpha virt. eigenvalues -- 1.26989 1.27537 1.31978 1.33333 1.34047 Alpha virt. eigenvalues -- 1.34307 1.36505 1.37839 1.40313 1.40961 Alpha virt. eigenvalues -- 1.41467 1.42518 1.43170 1.43819 1.47229 Alpha virt. eigenvalues -- 1.48448 1.51149 1.55172 1.55541 1.56750 Alpha virt. eigenvalues -- 1.57602 1.60717 1.61856 1.64412 1.65876 Alpha virt. eigenvalues -- 1.68999 1.71209 1.72173 1.72274 1.73602 Alpha virt. eigenvalues -- 1.74006 1.74494 1.75162 1.76294 1.77711 Alpha virt. eigenvalues -- 1.78024 1.79191 1.79897 1.81039 1.81792 Alpha virt. eigenvalues -- 1.82574 1.83323 1.83991 1.84555 1.85160 Alpha virt. eigenvalues -- 1.85797 1.87472 1.87604 1.87802 1.90274 Alpha virt. eigenvalues -- 1.91595 1.92102 1.95903 1.96842 1.97904 Alpha virt. eigenvalues -- 1.98648 1.99398 2.00335 2.01079 2.02647 Alpha virt. eigenvalues -- 2.03524 2.06005 2.06919 2.09262 2.09837 Alpha virt. eigenvalues -- 2.11555 2.12665 2.15209 2.16191 2.17009 Alpha virt. eigenvalues -- 2.18281 2.19700 2.22883 2.24335 2.25228 Alpha virt. eigenvalues -- 2.27532 2.29450 2.30317 2.32115 2.33254 Alpha virt. eigenvalues -- 2.34184 2.35414 2.36957 2.37987 2.38868 Alpha virt. eigenvalues -- 2.40556 2.42842 2.45463 2.47594 2.49278 Alpha virt. eigenvalues -- 2.50670 2.52137 2.53540 2.55337 2.57997 Alpha virt. eigenvalues -- 2.60288 2.61786 2.63552 2.63734 2.64059 Alpha virt. eigenvalues -- 2.65281 2.68427 2.69076 2.71248 2.75239 Alpha virt. eigenvalues -- 2.78113 2.82471 2.84081 2.84953 2.86393 Alpha virt. eigenvalues -- 2.89529 2.92289 2.95091 2.98425 3.01953 Alpha virt. eigenvalues -- 3.03273 3.05087 3.24836 3.39801 3.50445 Alpha virt. eigenvalues -- 3.65972 3.75917 3.81057 3.88658 3.96064 Alpha virt. eigenvalues -- 3.96879 3.97744 4.03818 4.05148 4.14794 Alpha virt. eigenvalues -- 4.20767 4.25436 4.31016 4.33059 4.46981 Alpha virt. eigenvalues -- 4.48728 4.55892 4.66243 4.66844 4.70651 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.147125 2 O -0.530965 3 O -0.616515 4 O -0.655031 5 O -0.630562 6 O -0.490907 7 O -0.547494 8 O -0.529150 9 O -0.496416 10 N -0.498388 11 N -0.705910 12 C -0.063050 13 C -0.510046 14 C 0.267560 15 C 0.132305 16 C 0.093700 17 C -0.337237 18 C 0.806635 19 C 0.592036 20 C 0.040665 21 C 0.039247 22 H 0.440001 23 H 0.440175 24 H 0.399412 25 H 0.355834 26 H 0.156374 27 H 0.195626 28 H 0.178672 29 H 0.179887 30 H 0.147990 31 H 0.144935 32 H 0.156948 33 H 0.170732 34 H 0.175853 35 H 0.177896 36 H 0.172063 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.147125 2 O -0.530965 3 O -0.176514 4 O -0.214856 5 O -0.231150 6 O -0.490907 7 O -0.547494 8 O -0.529150 9 O -0.496416 10 N -0.498388 11 N -0.350077 12 C 0.288950 13 C -0.003497 14 C 0.412495 15 C 0.289252 16 C 0.264433 17 C 0.016513 18 C 0.806635 19 C 0.592036 20 C 0.040665 21 C 0.211309 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8497.3134 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8443 Y= 1.4331 Z= 1.6964 Tot= 3.6086 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H15N2O8P1\MILO\21-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\dTMP_3655\\0,1\P,-1.9790913637,- 1.4072935144,3.2990211256\O,-2.0450065814,-0.833074169,1.8005504688\O, -2.8545701161,-0.2995162254,4.0675878508\O,-0.4286221118,-1.1089988284 ,3.6878443148\O,-2.1604496814,-2.4770638851,-2.4182198695\O,-1.1102785 147,0.4206566264,-0.6419642912\O,-2.4077248457,-2.7948068025,3.5550545 651\O,1.5693784058,-0.9664643371,-0.8822534905\O,4.6656206507,2.390292 4555,-0.9072128993\N,0.9051969345,1.0932661675,-1.6889260913\N,3.07927 12176,0.7459650461,-0.9301006576\C,-1.3422428892,-1.533682712,0.749510 9924\C,2.8333636957,4.3747482836,-1.9628100924\C,-0.4952365903,0.65989 12664,-1.888699714\C,-1.686734805,-0.8929882908,-0.5786067405\C,-1.150 8331777,-1.6949168629,-1.7910211233\C,-0.6901135338,-0.5976576838,-2.7 553659864\C,1.8271554772,0.2010557296,-1.1426364705\C,3.5156443415,2.0 643956076,-1.1577158202\C,2.4758543484,2.9410839705,-1.6959018873\C,1. 249500511,2.4172740084,-1.9172790233\H,-2.6381123115,0.603174962,3.779 6606294\H,-0.1184683624,-1.772984469,4.3258323248\H,-2.2416772032,-3.3 131413723,-1.9350063448\H,3.7648984437,0.1082050347,-0.5405656623\H,-1 .6637858821,-2.5826200055,0.7495761109\H,-0.2640118308,-1.4765383947,0 .9227327905\H,3.6571462653,4.4431929234,-2.6823679934\H,3.1779375544,4 .8670658298,-1.0464274515\H,1.9780873579,4.9317128566,-2.3575867996\H, -0.9711932066,1.5277045646,-2.3576044493\H,-2.7773585909,-0.8065610551 ,-0.6739387961\H,-0.3019391789,-2.3165029023,-1.493439429\H,-1.4996077 073,-0.4198219809,-3.4710660516\H,0.2073130805,-0.8690631658,-3.313055 6814\H,0.4409430533,3.0275428202,-2.3068108381\\Version=IA64L-G03RevC. 02\State=1-A\HF=-1442.8407171\RMSD=5.941e-09\RMSF=2.533e-05\Dipole=0.0 395233,0.8489364,-1.1372587\PG=C01 [X(C10H15N2O8P1)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 38 minutes 26.8 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 18:49:38 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28842.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32218. 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 ------------------------------------------------- --------- dTMP_3655 --------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-1.9790913637,-1.4072935144,3.2990211256 O,0,-2.0450065814,-0.833074169,1.8005504688 O,0,-2.8545701161,-0.2995162254,4.0675878508 O,0,-0.4286221118,-1.1089988284,3.6878443148 O,0,-2.1604496814,-2.4770638851,-2.4182198695 O,0,-1.1102785147,0.4206566264,-0.6419642912 O,0,-2.4077248457,-2.7948068025,3.5550545651 O,0,1.5693784058,-0.9664643371,-0.8822534905 O,0,4.6656206507,2.3902924555,-0.9072128993 N,0,0.9051969345,1.0932661675,-1.6889260913 N,0,3.0792712176,0.7459650461,-0.9301006576 C,0,-1.3422428892,-1.533682712,0.7495109924 C,0,2.8333636957,4.3747482836,-1.9628100924 C,0,-0.4952365903,0.6598912664,-1.888699714 C,0,-1.686734805,-0.8929882908,-0.5786067405 C,0,-1.1508331777,-1.6949168629,-1.7910211233 C,0,-0.6901135338,-0.5976576838,-2.7553659864 C,0,1.8271554772,0.2010557296,-1.1426364705 C,0,3.5156443415,2.0643956076,-1.1577158202 C,0,2.4758543484,2.9410839705,-1.6959018873 C,0,1.249500511,2.4172740084,-1.9172790233 H,0,-2.6381123115,0.603174962,3.7796606294 H,0,-0.1184683624,-1.772984469,4.3258323248 H,0,-2.2416772032,-3.3131413723,-1.9350063448 H,0,3.7648984437,0.1082050347,-0.5405656623 H,0,-1.6637858821,-2.5826200055,0.7495761109 H,0,-0.2640118308,-1.4765383947,0.9227327905 H,0,3.6571462653,4.4431929234,-2.6823679934 H,0,3.1779375544,4.8670658298,-1.0464274515 H,0,1.9780873579,4.9317128566,-2.3575867996 H,0,-0.9711932066,1.5277045646,-2.3576044493 H,0,-2.7773585909,-0.8065610551,-0.6739387961 H,0,-0.3019391789,-2.3165029023,-1.493439429 H,0,-1.4996077073,-0.4198219809,-3.4710660516 H,0,0.2073130805,-0.8690631658,-3.3130556814 H,0,0.4409430533,3.0275428202,-2.3068108381 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606078 0.000000 3 O 1.607585 2.465671 0.000000 4 O 1.626074 2.500142 2.585477 0.000000 5 O 5.819291 4.529244 6.876716 6.492677 0.000000 6 O 4.430305 2.900248 5.073567 4.642386 3.557348 7 O 1.474609 2.656736 2.586278 2.603158 5.986828 8 O 5.501729 4.503222 6.672111 4.989801 4.307287 9 O 8.733056 7.921780 9.409409 7.701357 8.518775 10 N 6.281046 4.958925 7.015208 5.961435 4.762070 11 N 6.936067 6.017312 7.828180 6.088647 6.329067 12 C 2.630884 1.445480 3.849667 3.106262 3.404989 13 C 9.180338 8.067391 9.516672 8.523023 8.490754 14 C 5.778194 4.270983 6.477984 5.850748 3.590796 15 C 3.922497 2.406728 4.827336 4.453326 2.473434 16 C 5.165004 3.800224 6.258847 5.557234 1.422834 17 C 6.242802 4.758942 7.164249 6.468756 2.409922 18 C 6.066517 4.972465 7.022504 5.489838 4.969953 19 C 7.880815 6.933074 8.571552 7.007647 7.377789 20 C 7.981490 6.848915 8.493099 7.336476 7.167523 21 C 7.229171 5.936396 7.748740 6.831406 5.986088 22 H 2.169633 2.516240 0.971909 2.796751 6.937561 23 H 2.156383 3.312405 3.118341 0.971649 7.081501 24 H 5.576401 4.488184 6.744532 6.305701 0.969081 25 H 7.073371 6.334179 8.075808 6.078376 6.731935 26 H 2.824974 2.076243 4.199968 3.511497 3.208231 27 H 2.931389 2.087236 4.241048 2.794284 3.969823 28 H 10.088230 8.969398 10.509883 9.386157 9.044565 29 H 9.211159 8.238691 9.446580 8.434095 9.182398 30 H 9.372272 8.167506 9.591830 8.878608 8.486527 31 H 6.451937 4.900674 6.940385 6.617706 4.178059 32 H 4.096647 2.580725 4.769186 4.963183 2.492724 33 H 5.158215 4.011136 6.442762 5.321637 2.082081 34 H 6.858505 5.315842 7.660398 7.271312 2.403631 35 H 6.984956 5.587773 8.010831 7.033817 2.998783 36 H 7.546502 6.160741 7.909658 7.335054 6.089364 6 7 8 9 10 6 O 0.000000 7 O 5.444037 0.000000 8 O 3.026946 6.232968 0.000000 9 O 6.108259 9.840188 4.566744 0.000000 10 N 2.368686 7.320649 2.309621 4.053904 0.000000 11 N 4.212027 7.922172 2.283524 2.284916 2.328741 12 C 2.410281 3.255267 3.385547 7.364560 4.230582 13 C 5.738623 10.455542 5.594087 2.899917 3.815883 14 C 1.410624 6.725103 2.814356 5.531008 1.479506 15 C 1.435959 4.606940 3.271066 7.158235 3.449076 16 C 2.407826 5.600898 2.959063 7.162485 3.465782 17 C 2.383269 6.899207 2.958018 6.405264 2.557642 18 C 2.987878 6.998407 1.223663 3.592362 1.394446 19 C 4.936298 8.994907 3.612470 1.221231 2.835439 20 C 4.508180 9.182719 4.093001 2.391752 2.425169 21 C 3.343870 8.395685 3.552926 3.562420 1.386970 22 H 4.681704 3.413181 6.473036 8.860310 6.534575 23 H 5.520394 2.622768 5.533847 8.222235 6.740964 24 H 4.110142 5.516975 4.597752 9.016445 5.420314 25 H 4.886231 7.956310 2.468192 2.480656 3.235270 26 H 3.355954 2.910185 3.965877 8.218041 5.104714 27 H 2.600729 3.641765 2.622875 6.527048 3.845999 28 H 6.562955 11.317100 6.071538 2.895271 4.447714 29 H 6.190553 10.539334 6.053469 2.892575 4.451934 30 H 5.729834 10.672103 6.093615 3.973064 4.041271 31 H 2.046539 7.463730 3.853835 5.883992 2.038800 32 H 2.070324 4.687658 4.354663 8.103840 4.266235 33 H 2.978333 5.490938 2.387045 6.868350 3.622419 34 H 2.976877 7.472055 4.052091 7.244317 3.353885 35 H 3.245636 7.597226 2.788101 6.023951 2.641131 36 H 3.460326 8.739344 4.388032 4.495872 2.082964 11 12 13 14 15 11 N 0.000000 12 C 5.250493 0.000000 13 C 3.780876 7.726703 0.000000 14 C 3.701814 3.534026 4.988510 0.000000 15 C 5.052181 1.514286 7.077878 2.355302 0.000000 16 C 4.959120 2.552829 7.262518 2.446318 1.549267 17 C 4.398315 3.685862 6.145556 1.539648 2.412210 18 C 1.381988 4.078557 4.370909 2.482065 3.723236 19 C 1.407299 6.338987 2.539963 4.312092 6.012174 20 C 2.401897 6.370357 1.501481 3.750786 5.768501 21 C 2.667556 5.425768 2.518412 2.476554 4.622917 22 H 7.408827 3.927753 8.782812 6.060152 4.705116 23 H 6.647968 3.787475 9.276581 6.684403 5.223732 24 H 6.767472 3.343963 9.211974 4.340183 2.829297 25 H 1.014179 5.517516 4.592813 4.502285 5.542936 26 H 6.033024 1.097114 8.717016 4.340494 2.149291 27 H 4.421544 1.093551 7.222025 3.538637 2.149114 28 H 4.132054 8.514384 1.095932 5.673232 7.839497 29 H 4.123923 8.039092 1.095840 5.648181 7.553947 30 H 4.557500 7.904428 1.094329 4.958391 7.107942 31 H 4.365220 4.377663 4.768246 1.095220 3.088136 32 H 6.064328 2.148132 7.745151 2.972239 1.098189 33 H 4.596591 2.593427 7.404274 3.008740 2.186543 34 H 5.364858 4.367919 6.636067 2.162967 2.936873 35 H 4.066317 4.398556 6.018045 2.204556 3.326440 36 H 3.749894 5.772836 2.767124 2.580121 4.783750 16 17 18 19 20 16 C 0.000000 17 C 1.531731 0.000000 18 C 3.589364 3.094428 0.000000 19 C 6.025738 5.227563 2.514609 0.000000 20 C 5.886800 4.865029 2.869611 1.462665 0.000000 21 C 4.763156 3.681617 2.417722 2.415961 1.351787 22 H 6.206909 6.924108 6.658027 8.023813 7.848583 23 H 6.203851 7.200801 6.130778 7.615876 8.075533 24 H 1.956866 3.233294 5.434412 7.916365 7.837577 25 H 5.383243 5.025009 2.031246 2.066321 3.319885 26 H 2.739666 4.144000 4.849329 7.215193 7.323134 27 H 2.863320 3.805575 3.384236 5.581423 5.820610 28 H 7.847774 6.656889 4.869843 2.829004 2.150557 29 H 7.896347 6.909811 4.858551 2.825136 2.150382 30 H 7.350059 6.152354 4.886512 3.467749 2.155969 31 H 3.276977 2.180455 3.326695 4.675412 3.783864 32 H 2.163939 2.955093 4.736720 6.933853 6.533414 33 H 1.093410 2.167387 3.315752 5.820561 5.949735 34 H 2.137770 1.095049 4.107849 6.056045 5.500109 35 H 2.200724 1.090896 2.912003 4.918915 4.720030 36 H 5.010131 3.823947 3.356474 3.420798 2.126393 21 22 23 24 25 21 C 0.000000 22 H 7.131592 0.000000 23 H 7.642385 3.506144 0.000000 24 H 6.710164 6.939172 6.788093 0.000000 25 H 3.681625 7.740019 6.503940 7.051881 0.000000 26 H 6.371679 4.503334 3.979086 2.841585 6.194806 27 H 5.051550 4.257182 3.419086 3.930769 4.569986 28 H 3.238281 9.804786 10.100049 9.773198 4.836429 29 H 3.237087 8.677461 9.155203 9.852796 4.821532 30 H 2.654640 8.815404 9.696216 9.271602 5.455317 31 H 2.432427 6.426461 7.502667 5.022600 5.267559 32 H 5.306091 4.673467 5.744683 2.856605 6.607247 33 H 4.999525 6.464349 5.847478 2.225051 4.829736 34 H 4.245111 7.410516 8.033070 3.358786 6.048278 35 H 3.719457 7.782709 7.699079 3.724257 4.614994 36 H 1.085324 7.239011 8.206702 6.894851 4.763490 26 27 28 29 30 26 H 0.000000 27 H 1.792419 0.000000 28 H 9.457939 7.963382 0.000000 29 H 9.064532 7.481038 1.756591 0.000000 30 H 8.909708 7.540105 1.778587 1.778471 0.000000 31 H 5.198944 4.504020 5.479696 5.485053 4.503946 32 H 2.533935 3.052072 8.543802 8.233732 7.640466 33 H 2.637530 2.558294 7.923471 7.994562 7.647346 34 H 4.745363 4.684956 7.131835 7.463879 6.478667 35 H 4.789808 4.305006 6.365468 6.845830 6.139834 36 H 6.726464 5.586919 3.533988 3.530375 2.447704 31 32 33 34 35 31 H 0.000000 32 H 3.397905 0.000000 33 H 3.996575 3.013172 0.000000 34 H 2.304751 3.099377 2.990454 0.000000 35 H 2.836593 3.984609 2.380215 1.772107 0.000000 36 H 2.060637 5.265367 5.456397 4.123779 4.031209 36 36 H 0.000000 Framework group C1[X(C10H15N2O8P)] Deg. of freedom 102 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.890200 -1.281153 0.076227 2 8 0 -2.768150 -0.268380 0.619164 3 8 0 -4.327147 -1.987124 1.452820 4 8 0 -2.980962 -2.367945 -0.721450 5 8 0 -1.227481 3.873720 -0.372501 6 8 0 -0.116338 0.816842 1.068187 7 8 0 -5.018394 -0.747712 -0.709325 8 8 0 1.015086 0.450202 -1.715311 9 8 0 4.704695 -2.186763 -1.178329 10 7 0 2.113218 0.550222 0.314085 11 7 0 2.873573 -0.837300 -1.394621 12 6 0 -2.068885 0.574684 -0.324067 13 6 0 5.168473 -1.364254 1.563551 14 6 0 1.120341 1.475181 0.903647 15 6 0 -1.188597 1.538917 0.443011 16 6 0 -0.553004 2.624093 -0.461778 17 6 0 0.859237 2.770276 0.113033 18 6 0 1.925283 0.081002 -0.985527 19 6 0 3.954927 -1.369107 -0.667748 20 6 0 4.055521 -0.850785 0.696295 21 6 0 3.139465 0.055358 1.105043 22 1 0 -3.562193 -2.209395 2.009639 23 1 0 -3.493749 -2.747567 -1.454279 24 1 0 -1.986232 3.853637 -0.975006 25 1 0 2.756661 -1.183078 -2.340839 26 1 0 -2.807727 1.134136 -0.911250 27 1 0 -1.456742 -0.041282 -0.988687 28 1 0 6.143983 -1.152658 1.111142 29 1 0 5.105361 -2.452686 1.673993 30 1 0 5.139658 -0.910375 2.558900 31 1 0 1.533657 1.704401 1.891643 32 1 0 -1.780657 2.038658 1.221305 33 1 0 -0.504694 2.278033 -1.497854 34 1 0 0.852653 3.619236 0.804666 35 1 0 1.614043 2.957062 -0.652102 36 1 0 3.164408 0.463805 2.110268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4165905 0.1475432 0.1248539 274 basis functions, 423 primitive gaussians, 274 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1967.5674808190 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 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) 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) SCF Done: E(RPBE+HF-PBE) = -1433.95826549 A.U. after 12 cycles Convg = 0.9213D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 274 NOA= 84 NOB= 84 NVA= 190 NVB= 190 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 = 437.5331 Anisotropy = 210.1815 XX= 485.0274 YX= -59.4204 ZX= 100.9333 XY= -52.2586 YY= 412.4038 ZY= -49.3066 XZ= 67.8823 YZ= -61.1471 ZZ= 415.1680 Eigenvalues: 351.3170 383.6282 577.6541 2 O Isotropic = 268.6916 Anisotropy = 114.3110 XX= 289.1960 YX= 42.3847 ZX= 17.1500 XY= 26.6973 YY= 268.0662 ZY= 37.0461 XZ= 46.8752 YZ= 54.4780 ZZ= 248.8127 Eigenvalues: 211.4991 249.6768 344.8990 3 O Isotropic = 264.6321 Anisotropy = 79.9417 XX= 238.6881 YX= 14.4299 ZX= -20.0888 XY= 12.4115 YY= 259.2666 ZY= -25.9168 XZ= -16.5369 YZ= -31.1577 ZZ= 295.9415 Eigenvalues: 231.6049 244.3649 317.9265 4 O Isotropic = 259.6727 Anisotropy = 104.8304 XX= 263.1983 YX= -53.1074 ZX= -27.5013 XY= -45.4488 YY= 275.8028 ZY= 32.1236 XZ= -6.3614 YZ= 19.2237 ZZ= 240.0171 Eigenvalues: 218.3669 231.0916 329.5597 5 O Isotropic = 306.4709 Anisotropy = 40.5594 XX= 325.3238 YX= -29.5431 ZX= 11.6973 XY= 2.2638 YY= 287.1518 ZY= 10.7342 XZ= 17.1645 YZ= 26.9919 ZZ= 306.9370 Eigenvalues: 269.1563 316.7459 333.5104 6 O Isotropic = 253.2743 Anisotropy = 97.2843 XX= 271.5867 YX= 17.8532 ZX= -3.5696 XY= 20.2554 YY= 297.1073 ZY= -52.0992 XZ= -10.4011 YZ= -23.8011 ZZ= 191.1289 Eigenvalues: 178.9333 262.7591 318.1306 7 O Isotropic = 220.9592 Anisotropy = 82.5505 XX= 250.9766 YX= -40.8909 ZX= 23.6635 XY= -29.2515 YY= 212.7717 ZY= -4.1692 XZ= 17.1827 YZ= 3.2646 ZZ= 199.1293 Eigenvalues: 183.5388 203.3460 275.9928 8 O Isotropic = 39.3084 Anisotropy = 430.7578 XX= -5.5056 YX= 185.1926 ZX= -149.2621 XY= 178.8120 YY= 154.1487 ZY= -74.3761 XZ= -102.4582 YZ= -87.3192 ZZ= -30.7179 Eigenvalues: -165.1160 -43.4391 326.4803 9 O Isotropic = -62.4274 Anisotropy = 616.2960 XX= -89.6273 YX= 332.7087 ZX= -30.9434 XY= 317.0341 YY= 18.0015 ZY= -180.9741 XZ= -64.4328 YZ= -153.6355 ZZ= -115.6564 Eigenvalues: -387.1094 -148.6094 348.4366 10 N Isotropic = 133.5879 Anisotropy = 102.7954 XX= 125.2566 YX= 60.1138 ZX= -6.2267 XY= 53.5456 YY= 150.2480 ZY= -17.6808 XZ= -35.7094 YZ= -4.2591 ZZ= 125.2592 Eigenvalues: 77.5172 121.1284 202.1182 11 N Isotropic = 129.0144 Anisotropy = 52.1602 XX= 159.2618 YX= 4.2825 ZX= 0.3018 XY= 0.7012 YY= 145.9073 ZY= -36.8372 XZ= -5.5858 YZ= -33.1050 ZZ= 81.8741 Eigenvalues: 66.4556 156.7997 163.7879 12 C Isotropic = 144.5933 Anisotropy = 55.6977 XX= 141.3271 YX= 22.7991 ZX= -10.8757 XY= 28.4707 YY= 147.4242 ZY= -16.5351 XZ= -16.2208 YZ= -14.4306 ZZ= 145.0286 Eigenvalues: 118.5589 133.4959 181.7251 13 C Isotropic = 189.9170 Anisotropy = 23.2179 XX= 193.6487 YX= -3.6954 ZX= 10.4700 XY= -3.4062 YY= 183.7886 ZY= -4.4272 XZ= 11.1882 YZ= -4.9799 ZZ= 192.3136 Eigenvalues: 181.2163 183.1391 205.3955 14 C Isotropic = 118.8240 Anisotropy = 39.1334 XX= 141.2315 YX= 3.0683 ZX= -10.1035 XY= 7.2036 YY= 117.4569 ZY= -6.4324 XZ= -10.5954 YZ= -2.9494 ZZ= 97.7836 Eigenvalues: 94.9006 116.6585 144.9130 15 C Isotropic = 124.7462 Anisotropy = 42.7832 XX= 135.6516 YX= -2.6654 ZX= 9.1245 XY= -18.7428 YY= 127.4796 ZY= -25.1202 XZ= 2.2180 YZ= -23.7683 ZZ= 111.1074 Eigenvalues: 93.4460 127.5243 153.2683 16 C Isotropic = 138.2266 Anisotropy = 46.4266 XX= 149.3289 YX= -16.4506 ZX= -0.5722 XY= -9.0950 YY= 158.2543 ZY= -8.9535 XZ= 0.3055 YZ= -17.1304 ZZ= 107.0966 Eigenvalues: 103.7379 141.7643 169.1776 17 C Isotropic = 167.8333 Anisotropy = 37.2326 XX= 179.7816 YX= -7.2070 ZX= 14.5859 XY= -1.7883 YY= 176.8207 ZY= -14.9157 XZ= 16.4021 YZ= -13.5852 ZZ= 146.8976 Eigenvalues: 137.1961 173.6488 192.6550 18 C Isotropic = 74.2911 Anisotropy = 69.5928 XX= 99.0932 YX= 25.9679 ZX= 19.9258 XY= 27.4032 YY= 76.5656 ZY= -48.1001 XZ= 25.4449 YZ= -55.0053 ZZ= 47.2144 Eigenvalues: -3.1907 105.3776 120.6863 19 C Isotropic = 64.0758 Anisotropy = 87.7468 XX= 58.3313 YX= 21.5379 ZX= -66.6576 XY= 26.4313 YY= 106.1277 ZY= 10.6709 XZ= -55.3985 YZ= 1.6769 ZZ= 27.7683 Eigenvalues: -22.8888 92.5425 122.5736 20 C Isotropic = 106.6974 Anisotropy = 103.8023 XX= 107.1821 YX= 36.2749 ZX= -43.9140 XY= 39.4267 YY= 140.4954 ZY= -8.5012 XZ= -37.0575 YZ= -14.9857 ZZ= 72.4146 Eigenvalues: 44.2224 99.9708 175.8989 21 C Isotropic = 81.6323 Anisotropy = 89.7560 XX= 107.2825 YX= 13.0721 ZX= -33.9679 XY= 11.6207 YY= 121.7722 ZY= -23.7370 XZ= -44.3837 YZ= -18.1181 ZZ= 15.8422 Eigenvalues: -0.6170 104.0443 141.4696 22 H Isotropic = 29.1015 Anisotropy = 15.7902 XX= 29.2291 YX= -1.5556 ZX= 6.1671 XY= -1.0643 YY= 24.9208 ZY= -6.0962 XZ= 5.4563 YZ= -6.1379 ZZ= 33.1546 Eigenvalues: 21.2379 26.4383 39.6283 23 H Isotropic = 29.3265 Anisotropy = 17.7878 XX= 25.5155 YX= 2.4743 ZX= 4.0688 XY= 2.5718 YY= 29.0180 ZY= 8.3143 XZ= 3.4672 YZ= 8.4012 ZZ= 33.4459 Eigenvalues: 22.5364 24.2581 41.1850 24 H Isotropic = 32.0970 Anisotropy = 18.8927 XX= 36.4826 YX= -3.4367 ZX= 10.1561 XY= -3.9471 YY= 30.3214 ZY= -1.3560 XZ= 9.7259 YZ= -2.3930 ZZ= 29.4870 Eigenvalues: 22.3952 29.2036 44.6921 25 H Isotropic = 25.9129 Anisotropy = 8.5106 XX= 24.0630 YX= -0.9925 ZX= 1.0773 XY= -1.2670 YY= 23.4408 ZY= 3.2924 XZ= 0.6255 YZ= 3.2920 ZZ= 30.2349 Eigenvalues: 21.4019 24.7503 31.5866 26 H Isotropic = 28.0482 Anisotropy = 6.1140 XX= 29.3036 YX= 3.4298 ZX= 1.9127 XY= 2.0069 YY= 28.7769 ZY= -4.4070 XZ= 3.0716 YZ= -3.7474 ZZ= 26.0643 Eigenvalues: 21.4512 30.5693 32.1242 27 H Isotropic = 27.5237 Anisotropy = 8.4073 XX= 30.1511 YX= 2.2575 ZX= -3.2928 XY= 4.8703 YY= 25.9804 ZY= 1.1027 XZ= -4.2148 YZ= 3.1342 ZZ= 26.4396 Eigenvalues: 21.1227 28.3198 33.1286 28 H Isotropic = 29.7421 Anisotropy = 11.3915 XX= 37.2040 YX= -0.0897 ZX= -0.9626 XY= 1.0891 YY= 24.9765 ZY= -0.3980 XZ= -1.1410 YZ= -0.6783 ZZ= 27.0459 Eigenvalues: 24.8402 27.0497 37.3364 29 H Isotropic = 29.7198 Anisotropy = 10.9816 XX= 26.5550 YX= -1.5452 ZX= 1.4628 XY= -2.4995 YY= 35.5443 ZY= -2.7902 XZ= 2.1911 YZ= -3.0447 ZZ= 27.0601 Eigenvalues: 24.9421 27.1765 37.0409 30 H Isotropic = 30.5651 Anisotropy = 9.4090 XX= 28.7717 YX= -1.1906 ZX= 3.1229 XY= -1.5197 YY= 27.3869 ZY= 2.0664 XZ= 2.2911 YZ= 2.6486 ZZ= 35.5368 Eigenvalues: 25.3721 29.4855 36.8378 31 H Isotropic = 27.0835 Anisotropy = 7.7571 XX= 27.6703 YX= -0.8253 ZX= 3.9855 XY= -1.1846 YY= 24.5066 ZY= 2.7474 XZ= 3.3324 YZ= 1.6611 ZZ= 29.0735 Eigenvalues: 22.3364 26.6591 32.2549 32 H Isotropic = 27.8252 Anisotropy = 6.2130 XX= 29.7659 YX= -2.1548 ZX= -2.0296 XY= -1.8376 YY= 27.2539 ZY= 2.1585 XZ= -1.5488 YZ= 1.4602 ZZ= 26.4558 Eigenvalues: 24.9947 26.5137 31.9672 33 H Isotropic = 27.1071 Anisotropy = 3.9880 XX= 25.3048 YX= -1.3573 ZX= -0.7777 XY= -2.3970 YY= 26.8693 ZY= 2.1295 XZ= 0.6040 YZ= 0.0775 ZZ= 29.1471 Eigenvalues: 23.9943 27.5612 29.7658 34 H Isotropic = 29.3601 Anisotropy = 10.0399 XX= 26.6316 YX= 0.7337 ZX= 2.6377 XY= 0.4504 YY= 34.4221 ZY= 3.8412 XZ= 2.6527 YZ= 3.0942 ZZ= 27.0266 Eigenvalues: 23.7708 28.2561 36.0534 35 H Isotropic = 29.2817 Anisotropy = 7.6889 XX= 31.1004 YX= 2.2683 ZX= -3.7960 XY= 0.6419 YY= 29.3700 ZY= -2.5585 XZ= -2.9643 YZ= -2.4006 ZZ= 27.3748 Eigenvalues: 24.8585 28.5790 34.4077 36 H Isotropic = 25.2458 Anisotropy = 7.5818 XX= 27.4361 YX= -3.7359 ZX= 1.8313 XY= -3.5150 YY= 24.0596 ZY= 0.2375 XZ= 2.4177 YZ= -0.3009 ZZ= 24.2415 Eigenvalues: 21.2680 24.1690 30.3003 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.91941 -19.15288 -19.14684 -19.14494 -19.14240 Alpha occ. eigenvalues -- -19.11928 -19.11316 -19.10217 -19.06498 -14.40569 Alpha occ. eigenvalues -- -14.38316 -10.34055 -10.29998 -10.29859 -10.25908 Alpha occ. eigenvalues -- -10.24611 -10.24273 -10.23935 -10.20925 -10.19738 Alpha occ. eigenvalues -- -10.18719 -6.71298 -4.84549 -4.84535 -4.84435 Alpha occ. eigenvalues -- -1.13192 -1.12590 -1.10482 -1.09377 -1.06240 Alpha occ. eigenvalues -- -1.05984 -1.05597 -1.02299 -0.98332 -0.96691 Alpha occ. eigenvalues -- -0.85597 -0.82372 -0.81582 -0.74497 -0.73866 Alpha occ. eigenvalues -- -0.70824 -0.67973 -0.63846 -0.63212 -0.62016 Alpha occ. eigenvalues -- -0.60325 -0.57544 -0.57504 -0.56321 -0.54381 Alpha occ. eigenvalues -- -0.53230 -0.51451 -0.51264 -0.50272 -0.49160 Alpha occ. eigenvalues -- -0.47644 -0.45641 -0.45023 -0.44389 -0.44023 Alpha occ. eigenvalues -- -0.43581 -0.43307 -0.42384 -0.42033 -0.41265 Alpha occ. eigenvalues -- -0.40903 -0.40161 -0.39113 -0.38361 -0.37410 Alpha occ. eigenvalues -- -0.36554 -0.36335 -0.35558 -0.33931 -0.33350 Alpha occ. eigenvalues -- -0.32133 -0.31157 -0.29588 -0.29428 -0.28743 Alpha occ. eigenvalues -- -0.28461 -0.27808 -0.27152 -0.24878 Alpha virt. eigenvalues -- -0.02886 0.01478 0.06847 0.07814 0.09518 Alpha virt. eigenvalues -- 0.10483 0.11640 0.12005 0.12575 0.13063 Alpha virt. eigenvalues -- 0.13512 0.14001 0.15333 0.15770 0.17284 Alpha virt. eigenvalues -- 0.17579 0.17973 0.18092 0.19400 0.19936 Alpha virt. eigenvalues -- 0.21138 0.21364 0.21427 0.21714 0.22742 Alpha virt. eigenvalues -- 0.23810 0.24561 0.25769 0.26248 0.27416 Alpha virt. eigenvalues -- 0.28797 0.31462 0.33367 0.33816 0.35014 Alpha virt. eigenvalues -- 0.36511 0.38016 0.43485 0.46355 0.47239 Alpha virt. eigenvalues -- 0.49577 0.52822 0.53834 0.54796 0.63156 Alpha virt. eigenvalues -- 0.64427 0.64808 0.66630 0.68635 0.69791 Alpha virt. eigenvalues -- 0.70672 0.71373 0.72191 0.72497 0.73213 Alpha virt. eigenvalues -- 0.74464 0.74985 0.76739 0.77449 0.78955 Alpha virt. eigenvalues -- 0.79790 0.81155 0.81870 0.83603 0.83914 Alpha virt. eigenvalues -- 0.86618 0.87638 0.88559 0.91959 0.92016 Alpha virt. eigenvalues -- 0.93867 0.94584 0.95344 0.97581 0.97882 Alpha virt. eigenvalues -- 0.98764 1.02742 1.03368 1.04437 1.05627 Alpha virt. eigenvalues -- 1.05870 1.06636 1.07051 1.07480 1.09223 Alpha virt. eigenvalues -- 1.09706 1.10148 1.12605 1.12972 1.14166 Alpha virt. eigenvalues -- 1.15254 1.16191 1.20784 1.23276 1.23710 Alpha virt. eigenvalues -- 1.29581 1.34917 1.42161 1.43875 1.48604 Alpha virt. eigenvalues -- 1.49030 1.50055 1.52426 1.54304 1.56416 Alpha virt. eigenvalues -- 1.58198 1.58770 1.58866 1.59447 1.60609 Alpha virt. eigenvalues -- 1.62277 1.62938 1.63176 1.65028 1.65344 Alpha virt. eigenvalues -- 1.65992 1.66960 1.68937 1.72056 1.72859 Alpha virt. eigenvalues -- 1.73719 1.75527 1.75964 1.77591 1.83886 Alpha virt. eigenvalues -- 1.87381 1.89044 1.91705 1.95148 1.97444 Alpha virt. eigenvalues -- 1.97860 1.98765 2.00042 2.00410 2.04396 Alpha virt. eigenvalues -- 2.06760 2.07091 2.07364 2.08311 2.09659 Alpha virt. eigenvalues -- 2.11981 2.12828 2.14375 2.15330 2.17043 Alpha virt. eigenvalues -- 2.19226 2.19689 2.23869 2.28462 2.30055 Alpha virt. eigenvalues -- 2.31593 2.32373 2.34349 2.37099 2.39323 Alpha virt. eigenvalues -- 2.44517 2.45454 2.48979 2.50163 2.51570 Alpha virt. eigenvalues -- 2.54664 2.55549 2.56001 2.57497 2.61688 Alpha virt. eigenvalues -- 2.64154 2.65099 2.67160 2.68001 2.71426 Alpha virt. eigenvalues -- 2.72453 2.75863 2.76979 2.78070 2.80517 Alpha virt. eigenvalues -- 2.81127 2.82357 2.86182 2.90825 2.92715 Alpha virt. eigenvalues -- 3.02478 3.05967 3.08773 3.16204 3.24973 Alpha virt. eigenvalues -- 3.36564 3.43736 3.47269 3.49978 3.52252 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.188749 2 O -0.579967 3 O -0.497106 4 O -0.518096 5 O -0.472786 6 O -0.511983 7 O -0.507745 8 O -0.527145 9 O -0.499219 10 N -0.838727 11 N -0.766667 12 C -0.021595 13 C -0.390447 14 C 0.318965 15 C 0.035444 16 C 0.027758 17 C -0.326754 18 C 0.998101 19 C 0.712809 20 C -0.248030 21 C 0.267589 22 H 0.294445 23 H 0.294991 24 H 0.258413 25 H 0.289799 26 H 0.157981 27 H 0.200402 28 H 0.182148 29 H 0.183561 30 H 0.143131 31 H 0.176912 32 H 0.197401 33 H 0.192421 34 H 0.202908 35 H 0.192389 36 H 0.189948 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.188749 2 O -0.579967 3 O -0.202661 4 O -0.223105 5 O -0.214372 6 O -0.511983 7 O -0.507745 8 O -0.527145 9 O -0.499219 10 N -0.838727 11 N -0.476868 12 C 0.336788 13 C 0.118393 14 C 0.495878 15 C 0.232845 16 C 0.220179 17 C 0.068544 18 C 0.998101 19 C 0.712809 20 C -0.248030 21 C 0.457537 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8494.7256 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7916 Y= 1.4102 Z= 1.2445 Tot= 3.3660 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H15N2O8P1\MILO\21-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\dTMP_3655\\0,1\P, 0,-1.9790913637,-1.4072935144,3.2990211256\O,0,-2.0450065814,-0.833074 169,1.8005504688\O,0,-2.8545701161,-0.2995162254,4.0675878508\O,0,-0.4 286221118,-1.1089988284,3.6878443148\O,0,-2.1604496814,-2.4770638851,- 2.4182198695\O,0,-1.1102785147,0.4206566264,-0.6419642912\O,0,-2.40772 48457,-2.7948068025,3.5550545651\O,0,1.5693784058,-0.9664643371,-0.882 2534905\O,0,4.6656206507,2.3902924555,-0.9072128993\N,0,0.9051969345,1 .0932661675,-1.6889260913\N,0,3.0792712176,0.7459650461,-0.9301006576\ C,0,-1.3422428892,-1.533682712,0.7495109924\C,0,2.8333636957,4.3747482 836,-1.9628100924\C,0,-0.4952365903,0.6598912664,-1.888699714\C,0,-1.6 86734805,-0.8929882908,-0.5786067405\C,0,-1.1508331777,-1.6949168629,- 1.7910211233\C,0,-0.6901135338,-0.5976576838,-2.7553659864\C,0,1.82715 54772,0.2010557296,-1.1426364705\C,0,3.5156443415,2.0643956076,-1.1577 158202\C,0,2.4758543484,2.9410839705,-1.6959018873\C,0,1.249500511,2.4 172740084,-1.9172790233\H,0,-2.6381123115,0.603174962,3.7796606294\H,0 ,-0.1184683624,-1.772984469,4.3258323248\H,0,-2.2416772032,-3.31314137 23,-1.9350063448\H,0,3.7648984437,0.1082050347,-0.5405656623\H,0,-1.66 37858821,-2.5826200055,0.7495761109\H,0,-0.2640118308,-1.4765383947,0. 9227327905\H,0,3.6571462653,4.4431929234,-2.6823679934\H,0,3.177937554 4,4.8670658298,-1.0464274515\H,0,1.9780873579,4.9317128566,-2.35758679 96\H,0,-0.9711932066,1.5277045646,-2.3576044493\H,0,-2.7773585909,-0.8 065610551,-0.6739387961\H,0,-0.3019391789,-2.3165029023,-1.493439429\H ,0,-1.4996077073,-0.4198219809,-3.4710660516\H,0,0.2073130805,-0.86906 31658,-3.3130556814\H,0,0.4409430533,3.0275428202,-2.3068108381\\Versi on=IA64L-G03RevC.02\State=1-A\HF=-1433.9582655\RMSD=9.213e-09\Dipole=0 .1456783,0.7070642,-1.1102335\PG=C01 [X(C10H15N2O8P1)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 34.1 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 18:51:14 2006.