Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26835.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26836. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------------- L_glutathione_reduced_3353 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.3744 -2.8038 -2.5636 C 3.1066 -2.4415 -1.1627 C 2.389 -3.5398 -0.5377 O 2.9386 -4.62 -0.3705 O 1.2287 -3.4473 -0.1496 C 2.4274 -1.0416 -1.1148 C 2.2517 -0.4562 0.314 C 1.5851 0.8305 0.321 O 2.2746 1.8417 0.3696 N 0.2857 0.8764 0.2664 C -0.5605 1.9947 0.2339 C -1.3413 1.9898 1.4686 O -0.7412 1.9843 2.5392 C -1.3644 1.9641 -1.101 S -0.3645 1.8404 -2.6014 N -2.6394 1.9993 1.4602 C -3.5393 1.5078 2.4055 C -4.386 0.5297 1.7582 O -4.3817 -0.6441 2.1007 O -5.1254 0.8526 0.8331 H 3.9411 -3.6551 -2.5588 H 3.9597 -2.0672 -2.9648 H 4.0805 -2.3469 -0.673 H 0.8231 -4.1191 0.2517 H 3.0432 -0.3403 -1.688 H 1.4586 -1.0964 -1.6209 H 3.2377 -0.3746 0.7814 H 1.6878 -1.1427 0.9503 H -0.15 0.0476 0.2481 H -0.002 2.9371 0.2318 H -2.057 1.1189 -1.1154 H -1.9544 2.8786 -1.1947 H -3.035 2.3486 0.688 H -4.1533 2.3336 2.7706 H -3.0425 1.0688 3.277 H -5.629 0.2574 0.4239 H 0.3735 2.9348 -2.2763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 estimate D2E/DX2 ! ! R2 R(1,21) 1.0227 estimate D2E/DX2 ! ! R3 R(1,22) 1.0228 estimate D2E/DX2 ! ! R4 R(2,3) 1.4532 estimate D2E/DX2 ! ! R5 R(2,6) 1.5567 estimate D2E/DX2 ! ! R6 R(2,23) 1.0942 estimate D2E/DX2 ! ! R7 R(3,4) 1.2235 estimate D2E/DX2 ! ! R8 R(3,5) 1.227 estimate D2E/DX2 ! ! R9 R(5,24) 0.8814 estimate D2E/DX2 ! ! R10 R(6,7) 1.554 estimate D2E/DX2 ! ! R11 R(6,25) 1.0953 estimate D2E/DX2 ! ! R12 R(6,26) 1.0944 estimate D2E/DX2 ! ! R13 R(7,8) 1.4491 estimate D2E/DX2 ! ! R14 R(7,27) 1.0942 estimate D2E/DX2 ! ! R15 R(7,28) 1.0928 estimate D2E/DX2 ! ! R16 R(8,9) 1.2249 estimate D2E/DX2 ! ! R17 R(8,10) 1.3014 estimate D2E/DX2 ! ! R18 R(10,11) 1.4027 estimate D2E/DX2 ! ! R19 R(10,29) 0.9365 estimate D2E/DX2 ! ! R20 R(11,12) 1.4609 estimate D2E/DX2 ! ! R21 R(11,14) 1.5586 estimate D2E/DX2 ! ! R22 R(11,30) 1.0955 estimate D2E/DX2 ! ! R23 R(12,13) 1.2273 estimate D2E/DX2 ! ! R24 R(12,16) 1.2982 estimate D2E/DX2 ! ! R25 R(14,15) 1.8073 estimate D2E/DX2 ! ! R26 R(14,31) 1.0928 estimate D2E/DX2 ! ! R27 R(14,32) 1.0923 estimate D2E/DX2 ! ! R28 R(15,37) 1.3594 estimate D2E/DX2 ! ! R29 R(16,17) 1.3946 estimate D2E/DX2 ! ! R30 R(16,33) 0.9353 estimate D2E/DX2 ! ! R31 R(17,18) 1.4466 estimate D2E/DX2 ! ! R32 R(17,34) 1.0919 estimate D2E/DX2 ! ! R33 R(17,35) 1.095 estimate D2E/DX2 ! ! R34 R(18,19) 1.2228 estimate D2E/DX2 ! ! R35 R(18,20) 1.2275 estimate D2E/DX2 ! ! R36 R(20,36) 0.8805 estimate D2E/DX2 ! ! A1 A(2,1,21) 107.5367 estimate D2E/DX2 ! ! A2 A(2,1,22) 107.4728 estimate D2E/DX2 ! ! A3 A(21,1,22) 106.5128 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.2534 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.2745 estimate D2E/DX2 ! ! A6 A(1,2,23) 106.5807 estimate D2E/DX2 ! ! A7 A(3,2,6) 116.8054 estimate D2E/DX2 ! ! A8 A(3,2,23) 108.2026 estimate D2E/DX2 ! ! A9 A(6,2,23) 107.2669 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2801 estimate D2E/DX2 ! ! A11 A(2,3,5) 123.0949 estimate D2E/DX2 ! ! A12 A(4,3,5) 116.6245 estimate D2E/DX2 ! ! A13 A(3,5,24) 121.4478 estimate D2E/DX2 ! ! A14 A(2,6,7) 114.6057 estimate D2E/DX2 ! ! A15 A(2,6,25) 108.3243 estimate D2E/DX2 ! ! A16 A(2,6,26) 109.0852 estimate D2E/DX2 ! ! A17 A(7,6,25) 107.6702 estimate D2E/DX2 ! ! A18 A(7,6,26) 110.118 estimate D2E/DX2 ! ! A19 A(25,6,26) 106.7238 estimate D2E/DX2 ! ! A20 A(6,7,8) 113.0117 estimate D2E/DX2 ! ! A21 A(6,7,27) 108.599 estimate D2E/DX2 ! ! A22 A(6,7,28) 110.9192 estimate D2E/DX2 ! ! A23 A(8,7,27) 110.2566 estimate D2E/DX2 ! ! A24 A(8,7,28) 108.5189 estimate D2E/DX2 ! ! A25 A(27,7,28) 105.2551 estimate D2E/DX2 ! ! A26 A(7,8,9) 118.3119 estimate D2E/DX2 ! ! A27 A(7,8,10) 119.3682 estimate D2E/DX2 ! ! A28 A(9,8,10) 122.3181 estimate D2E/DX2 ! ! A29 A(8,10,11) 129.1555 estimate D2E/DX2 ! ! A30 A(8,10,29) 115.7304 estimate D2E/DX2 ! ! A31 A(11,10,29) 115.1139 estimate D2E/DX2 ! ! A32 A(10,11,12) 107.4674 estimate D2E/DX2 ! ! A33 A(10,11,14) 108.3814 estimate D2E/DX2 ! ! A34 A(10,11,30) 112.2297 estimate D2E/DX2 ! ! A35 A(12,11,14) 116.6245 estimate D2E/DX2 ! ! A36 A(12,11,30) 106.081 estimate D2E/DX2 ! ! A37 A(14,11,30) 106.1536 estimate D2E/DX2 ! ! A38 A(11,12,13) 118.4202 estimate D2E/DX2 ! ! A39 A(11,12,16) 121.9349 estimate D2E/DX2 ! ! A40 A(13,12,16) 119.6435 estimate D2E/DX2 ! ! A41 A(11,14,15) 115.2791 estimate D2E/DX2 ! ! A42 A(11,14,31) 110.6932 estimate D2E/DX2 ! ! A43 A(11,14,32) 109.6106 estimate D2E/DX2 ! ! A44 A(15,14,31) 106.6643 estimate D2E/DX2 ! ! A45 A(15,14,32) 106.554 estimate D2E/DX2 ! ! A46 A(31,14,32) 107.701 estimate D2E/DX2 ! ! A47 A(14,15,37) 92.6774 estimate D2E/DX2 ! ! A48 A(12,16,17) 129.6627 estimate D2E/DX2 ! ! A49 A(12,16,33) 115.5321 estimate D2E/DX2 ! ! A50 A(17,16,33) 114.7277 estimate D2E/DX2 ! ! A51 A(16,17,18) 108.2202 estimate D2E/DX2 ! ! A52 A(16,17,34) 108.8415 estimate D2E/DX2 ! ! A53 A(16,17,35) 112.8302 estimate D2E/DX2 ! ! A54 A(18,17,34) 109.3815 estimate D2E/DX2 ! ! A55 A(18,17,35) 110.5249 estimate D2E/DX2 ! ! A56 A(34,17,35) 106.9903 estimate D2E/DX2 ! ! A57 A(17,18,19) 121.4451 estimate D2E/DX2 ! ! A58 A(17,18,20) 120.7929 estimate D2E/DX2 ! ! A59 A(19,18,20) 117.7579 estimate D2E/DX2 ! ! A60 A(18,20,36) 121.1264 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -60.0648 estimate D2E/DX2 ! ! D2 D(21,1,2,6) 171.7366 estimate D2E/DX2 ! ! D3 D(21,1,2,23) 56.1285 estimate D2E/DX2 ! ! D4 D(22,1,2,3) -174.3936 estimate D2E/DX2 ! ! D5 D(22,1,2,6) 57.4078 estimate D2E/DX2 ! ! D6 D(22,1,2,23) -58.2002 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 66.5048 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -113.7748 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -169.7105 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 10.0099 estimate D2E/DX2 ! ! D11 D(23,2,3,4) -48.6313 estimate D2E/DX2 ! ! D12 D(23,2,3,5) 131.0892 estimate D2E/DX2 ! ! D13 D(1,2,6,7) -172.6279 estimate D2E/DX2 ! ! D14 D(1,2,6,25) -52.4055 estimate D2E/DX2 ! ! D15 D(1,2,6,26) 63.402 estimate D2E/DX2 ! ! D16 D(3,2,6,7) 64.1111 estimate D2E/DX2 ! ! D17 D(3,2,6,25) -175.6666 estimate D2E/DX2 ! ! D18 D(3,2,6,26) -59.859 estimate D2E/DX2 ! ! D19 D(23,2,6,7) -57.4599 estimate D2E/DX2 ! ! D20 D(23,2,6,25) 62.7625 estimate D2E/DX2 ! ! D21 D(23,2,6,26) 178.57 estimate D2E/DX2 ! ! D22 D(2,3,5,24) -177.8767 estimate D2E/DX2 ! ! D23 D(4,3,5,24) 1.8533 estimate D2E/DX2 ! ! D24 D(2,6,7,8) -178.4794 estimate D2E/DX2 ! ! D25 D(2,6,7,27) 58.8498 estimate D2E/DX2 ! ! D26 D(2,6,7,28) -56.354 estimate D2E/DX2 ! ! D27 D(25,6,7,8) 60.9361 estimate D2E/DX2 ! ! D28 D(25,6,7,27) -61.7347 estimate D2E/DX2 ! ! D29 D(25,6,7,28) -176.9385 estimate D2E/DX2 ! ! D30 D(26,6,7,8) -55.0609 estimate D2E/DX2 ! ! D31 D(26,6,7,27) -177.7317 estimate D2E/DX2 ! ! D32 D(26,6,7,28) 67.0645 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -96.9762 estimate D2E/DX2 ! ! D34 D(6,7,8,10) 82.5423 estimate D2E/DX2 ! ! D35 D(27,7,8,9) 24.7663 estimate D2E/DX2 ! ! D36 D(27,7,8,10) -155.7152 estimate D2E/DX2 ! ! D37 D(28,7,8,9) 139.5629 estimate D2E/DX2 ! ! D38 D(28,7,8,10) -40.9186 estimate D2E/DX2 ! ! D39 D(7,8,10,11) -178.5737 estimate D2E/DX2 ! ! D40 D(7,8,10,29) 1.5877 estimate D2E/DX2 ! ! D41 D(9,8,10,11) 0.9247 estimate D2E/DX2 ! ! D42 D(9,8,10,29) -178.9139 estimate D2E/DX2 ! ! D43 D(8,10,11,12) -114.6551 estimate D2E/DX2 ! ! D44 D(8,10,11,14) 118.5016 estimate D2E/DX2 ! ! D45 D(8,10,11,30) 1.5961 estimate D2E/DX2 ! ! D46 D(29,10,11,12) 65.1843 estimate D2E/DX2 ! ! D47 D(29,10,11,14) -61.659 estimate D2E/DX2 ! ! D48 D(29,10,11,30) -178.5645 estimate D2E/DX2 ! ! D49 D(10,11,12,13) 56.6177 estimate D2E/DX2 ! ! D50 D(10,11,12,16) -123.8082 estimate D2E/DX2 ! ! D51 D(14,11,12,13) 178.4572 estimate D2E/DX2 ! ! D52 D(14,11,12,16) -1.9687 estimate D2E/DX2 ! ! D53 D(30,11,12,13) -63.6123 estimate D2E/DX2 ! ! D54 D(30,11,12,16) 115.9618 estimate D2E/DX2 ! ! D55 D(10,11,14,15) -54.0528 estimate D2E/DX2 ! ! D56 D(10,11,14,31) 67.1045 estimate D2E/DX2 ! ! D57 D(10,11,14,32) -174.2353 estimate D2E/DX2 ! ! D58 D(12,11,14,15) -175.4117 estimate D2E/DX2 ! ! D59 D(12,11,14,31) -54.2545 estimate D2E/DX2 ! ! D60 D(12,11,14,32) 64.4058 estimate D2E/DX2 ! ! D61 D(30,11,14,15) 66.6974 estimate D2E/DX2 ! ! D62 D(30,11,14,31) -172.1453 estimate D2E/DX2 ! ! D63 D(30,11,14,32) -53.4851 estimate D2E/DX2 ! ! D64 D(11,12,16,17) 152.8499 estimate D2E/DX2 ! ! D65 D(11,12,16,33) -23.7417 estimate D2E/DX2 ! ! D66 D(13,12,16,17) -27.5811 estimate D2E/DX2 ! ! D67 D(13,12,16,33) 155.8273 estimate D2E/DX2 ! ! D68 D(11,14,15,37) -54.8058 estimate D2E/DX2 ! ! D69 D(31,14,15,37) -178.1234 estimate D2E/DX2 ! ! D70 D(32,14,15,37) 67.0371 estimate D2E/DX2 ! ! D71 D(12,16,17,18) -121.6477 estimate D2E/DX2 ! ! D72 D(12,16,17,34) 119.5702 estimate D2E/DX2 ! ! D73 D(12,16,17,35) 0.9728 estimate D2E/DX2 ! ! D74 D(33,16,17,18) 54.9662 estimate D2E/DX2 ! ! D75 D(33,16,17,34) -63.8159 estimate D2E/DX2 ! ! D76 D(33,16,17,35) 177.5867 estimate D2E/DX2 ! ! D77 D(16,17,18,19) 116.5954 estimate D2E/DX2 ! ! D78 D(16,17,18,20) -62.6458 estimate D2E/DX2 ! ! D79 D(34,17,18,19) -124.9655 estimate D2E/DX2 ! ! D80 D(34,17,18,20) 55.7933 estimate D2E/DX2 ! ! D81 D(35,17,18,19) -7.4192 estimate D2E/DX2 ! ! D82 D(35,17,18,20) 173.3395 estimate D2E/DX2 ! ! D83 D(17,18,20,36) 178.5939 estimate D2E/DX2 ! ! D84 D(19,18,20,36) -0.6746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 190 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471563 0.000000 3 C 2.370017 1.453216 0.000000 4 O 2.880658 2.324149 1.223457 0.000000 5 O 3.293253 2.358922 1.226978 2.085133 0.000000 6 C 2.470057 1.556704 2.564278 3.690563 2.855851 7 C 3.879725 2.617807 3.202005 4.275231 3.195017 8 C 4.972992 3.901578 4.525831 5.658453 4.318340 9 O 5.603025 4.624497 5.458647 6.537753 5.416364 10 N 5.576095 4.583477 4.957143 6.136280 4.444849 11 C 6.806985 5.922667 6.318671 7.507547 5.741400 12 C 7.840604 6.807641 6.965404 8.086364 6.227803 13 O 8.118044 6.935224 7.055576 8.100868 6.372788 14 C 6.879556 6.277178 6.685674 7.899355 6.075572 15 S 5.962331 5.696759 6.386484 7.591057 6.042299 16 N 8.684845 7.721193 7.743258 8.847637 6.871616 17 C 9.543642 8.514518 8.323787 9.339127 7.335896 18 C 9.487570 8.573141 8.229983 9.203290 7.140104 19 O 9.304681 8.363914 7.822315 8.689154 6.663210 20 O 9.856644 9.088462 8.811270 9.819679 7.734948 21 H 1.022685 2.029362 2.550912 2.593202 3.633805 22 H 1.022799 2.028656 3.244451 3.780189 4.157931 23 H 2.069228 1.094183 2.074244 2.561723 3.101224 24 H 4.020580 3.166898 1.846831 2.261277 0.881401 25 H 2.635375 2.166795 3.462365 4.479127 3.913123 26 H 2.733896 2.176039 2.830048 4.021151 2.782860 27 H 4.136269 2.840561 3.532536 4.409054 3.787391 28 H 4.236905 2.857384 2.907218 3.924363 2.594559 29 H 5.334560 4.334907 4.464688 5.631039 3.778003 30 H 7.223038 6.366896 6.946887 8.131399 6.513114 31 H 6.854558 6.272276 6.465612 7.644990 5.707782 32 H 7.909467 7.342902 7.777701 8.991649 7.158308 33 H 8.843107 8.005585 8.099097 9.239356 7.243837 34 H 10.559964 9.538269 9.393794 10.417011 8.420944 35 H 9.501907 8.357307 8.080366 9.024426 7.097880 36 H 9.967814 9.279659 8.923661 9.890595 7.815482 37 H 6.482243 6.133070 7.000387 8.202854 6.781255 6 7 8 9 10 6 C 0.000000 7 C 1.554038 0.000000 8 C 2.505145 1.449138 0.000000 9 O 3.246569 2.298687 1.224866 0.000000 10 N 3.189564 2.375551 1.301356 2.213183 0.000000 11 C 4.468295 3.731192 2.442652 2.842466 1.402749 12 C 5.483287 4.497295 3.350340 3.782125 2.309128 13 O 5.705069 4.457018 3.415163 3.717869 2.729027 14 C 4.838612 4.575615 3.465066 3.926827 2.403269 15 S 4.279090 4.540752 3.655306 3.973876 3.094565 16 N 6.445941 5.591611 4.528827 5.036034 3.352950 17 C 7.381969 6.462766 5.573451 6.169101 4.427758 18 C 7.559466 6.864166 6.148989 6.929152 4.916345 19 O 7.540642 6.872379 6.398787 7.313155 5.240343 20 O 8.026649 7.510261 6.730048 7.480184 5.440746 21 H 3.347657 4.619525 5.827915 6.447291 6.471337 22 H 2.611953 4.032755 4.983159 5.407151 5.709966 23 H 2.152147 2.809524 4.160640 4.678959 5.066818 24 H 3.729894 3.932126 5.008392 6.136114 5.024344 25 H 1.095258 2.155901 2.744615 3.096060 3.592192 26 H 1.094401 2.186939 2.738598 3.641480 2.971453 27 H 2.167268 1.094220 2.096502 2.451352 3.247234 28 H 2.195875 1.092769 2.073664 3.096480 2.551542 29 H 3.112369 2.454856 1.904946 3.018649 0.936525 30 H 4.852357 4.074360 2.639054 2.530177 2.080974 31 H 4.977711 4.805104 3.925724 4.635776 2.730645 32 H 5.880010 5.575692 4.361206 4.626731 3.340908 33 H 6.676927 5.996330 4.876950 5.343237 3.656797 34 H 8.354276 7.405531 6.417872 6.879292 5.300865 35 H 7.325401 6.255681 5.496308 6.109165 4.491953 36 H 8.304251 7.913706 7.237560 8.061008 5.949088 37 H 4.623780 4.662207 3.555562 3.436544 3.272620 11 12 13 14 15 11 C 0.000000 12 C 1.460875 0.000000 13 O 2.312395 1.227328 0.000000 14 C 1.558573 2.569832 3.693216 0.000000 15 S 2.846252 4.188241 5.156392 1.807291 0.000000 16 N 2.413640 1.298162 2.183490 2.861225 4.658005 17 C 3.718355 2.437480 2.841530 4.151378 5.937931 18 C 4.370831 3.389094 4.001298 4.400295 6.074250 19 O 5.004975 4.071979 4.511542 5.114459 6.664862 20 O 4.743600 4.002062 4.838670 4.372790 5.952958 21 H 7.744922 8.717144 8.928402 7.864408 6.981442 22 H 6.867527 8.013419 8.295006 6.933338 5.839529 23 H 6.419567 7.265627 7.233693 6.958077 6.403923 24 H 6.268430 6.594250 6.703073 6.604565 6.713137 25 H 4.704527 5.883649 6.131449 5.008170 4.147550 26 H 4.131821 5.187396 5.624612 4.195984 3.593030 27 H 4.509951 5.199026 4.948324 5.494749 5.415294 28 H 3.925731 4.388239 4.266471 4.814142 5.072021 29 H 1.989952 2.584755 3.057689 2.639661 3.373395 30 H 1.095465 2.054453 2.603524 2.139911 3.059604 31 H 2.197077 2.819175 3.979491 1.092824 2.365019 32 H 2.182919 2.873852 4.026616 1.092332 2.363143 33 H 2.540591 1.899130 2.970046 2.477754 4.267316 34 H 4.411112 3.117811 3.437729 4.785789 6.592165 35 H 4.034609 2.648138 2.584274 4.773308 6.505585 36 H 5.361343 4.740989 5.598863 4.839934 6.274814 37 H 2.838529 4.225854 5.033393 2.311684 1.359428 16 17 18 19 20 16 N 0.000000 17 C 1.394627 0.000000 18 C 2.301986 1.446575 0.000000 19 O 3.230079 2.330926 1.222756 0.000000 20 O 2.808624 2.327540 1.227512 2.097620 0.000000 21 H 9.561777 10.356457 10.270815 10.002303 10.678285 22 H 8.925535 9.892206 9.934854 9.862224 10.270751 23 H 8.282334 9.077292 9.266455 9.066519 9.861731 24 H 7.133316 7.438507 7.142521 6.525670 7.774348 25 H 6.904841 7.968784 8.235667 8.341204 8.631627 26 H 5.989169 6.926237 6.944197 6.940028 7.291761 27 H 6.374675 7.218647 7.739037 7.737470 8.452818 28 H 5.371855 6.038653 6.351431 6.197649 7.100328 29 H 3.387541 4.274800 4.522888 4.670959 5.073939 30 H 3.056847 4.390941 5.229238 5.958150 5.563805 31 H 2.783525 3.839947 3.745527 4.342315 3.644537 32 H 2.879390 4.165626 4.488834 5.400080 4.274563 33 H 0.935309 1.977642 2.505779 3.572895 2.574654 34 H 2.029975 1.091897 2.081624 3.060658 2.625309 35 H 2.080645 1.095008 2.098184 2.472077 3.218363 36 H 3.611903 3.139599 1.843788 2.275987 0.880523 37 H 4.890211 6.266226 6.686893 7.387732 6.651453 21 22 23 24 25 21 H 0.000000 22 H 1.639088 0.000000 23 H 2.299361 2.311963 0.000000 24 H 4.223284 4.939071 3.821834 0.000000 25 H 3.542939 2.335032 2.476421 4.792766 0.000000 26 H 3.686381 3.000670 3.055589 3.612092 1.757028 27 H 4.734278 4.173750 2.591439 4.486887 2.477285 28 H 4.868603 4.619982 3.132126 3.177217 3.072716 29 H 6.190781 5.628920 4.947644 4.278823 3.754394 30 H 8.172673 7.138371 6.738407 7.104305 4.868288 31 H 7.800749 7.054941 7.062322 6.131931 5.335651 32 H 8.905444 7.910169 7.999877 7.666445 5.964953 33 H 9.759718 9.042570 8.633098 7.543636 7.058334 34 H 11.392381 10.866583 10.077744 8.529171 8.877977 35 H 10.253900 9.890671 8.832137 7.142101 7.979507 36 H 10.760621 10.432172 10.112367 7.798269 8.945637 37 H 7.498957 6.193131 6.648968 7.506692 4.266108 26 27 28 29 30 26 H 0.000000 27 H 3.075262 0.000000 28 H 2.581811 1.738015 0.000000 29 H 2.718362 3.455311 2.299436 0.000000 30 H 4.672791 4.665305 4.473973 2.893334 0.000000 31 H 4.185992 5.819127 4.837921 2.577492 3.056767 32 H 5.256505 6.437871 5.834167 3.654051 2.418717 33 H 6.114858 6.838955 5.879015 3.716361 3.123066 34 H 7.908451 8.118999 7.036803 5.255018 4.903367 35 H 6.995528 6.910306 5.716643 4.310875 4.691314 36 H 7.499870 8.896381 7.468128 5.485833 6.235449 37 H 4.225821 5.339035 5.363240 3.870733 2.536054 31 32 33 34 35 31 H 0.000000 32 H 1.764471 0.000000 33 H 2.391840 2.234537 0.000000 34 H 4.579407 4.566814 2.363904 0.000000 35 H 4.501877 4.945244 2.888056 1.757850 0.000000 36 H 3.983819 4.795127 3.342410 3.463423 3.935547 37 H 3.248463 2.567515 4.555061 6.806215 6.781604 36 37 36 H 0.000000 37 H 7.105600 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.084424 -0.061715 -1.171159 2 6 0 -4.248026 0.335261 -0.027329 3 6 0 -4.050162 1.773762 -0.085660 4 8 0 -4.995420 2.533540 0.075806 5 8 0 -2.956678 2.291933 -0.288801 6 6 0 -2.967130 -0.548851 0.003977 7 6 0 -2.080012 -0.358235 1.265611 8 6 0 -0.880462 -1.170982 1.242734 9 8 0 -0.891654 -2.240107 1.840350 10 7 0 0.162204 -0.751563 0.586637 11 6 0 1.405495 -1.375692 0.406646 12 6 0 2.409148 -0.556662 1.081943 13 8 0 2.260640 -0.317798 2.276608 14 6 0 1.615645 -1.622016 -1.117923 15 16 0 0.288187 -2.529147 -1.943315 16 7 0 3.446297 -0.087982 0.457534 17 6 0 4.203101 1.053487 0.720744 18 6 0 4.170672 1.898270 -0.453081 19 8 0 3.666163 3.011712 -0.423925 20 8 0 4.639729 1.510898 -1.519250 21 1 0 -5.975315 0.433552 -1.088046 22 1 0 -5.294469 -1.057294 -1.067133 23 1 0 -4.823258 0.105665 0.874686 24 1 0 -2.856319 3.167595 -0.292428 25 1 0 -3.273217 -1.599870 -0.031506 26 1 0 -2.380461 -0.360989 -0.900589 27 1 0 -2.678549 -0.591077 2.151531 28 1 0 -1.788028 0.688262 1.382794 29 1 0 0.074890 0.086022 0.176872 30 1 0 1.447369 -2.361173 0.883213 31 1 0 1.725855 -0.674215 -1.650646 32 1 0 2.530192 -2.198729 -1.273473 33 1 0 3.702462 -0.559141 -0.308750 34 1 0 5.233464 0.754410 0.923587 35 1 0 3.850696 1.603591 1.599515 36 1 0 4.605961 2.014146 -2.240999 37 1 0 0.367328 -3.567058 -1.068945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3847921 0.1447650 0.1280643 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1762.2595780367 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) 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) = -1404.98514279 A.U. after 15 cycles Convg = 0.8189D-08 -V/T = 2.0055 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.89054 -19.22898 -19.20558 -19.13480 -19.11450 Alpha occ. eigenvalues -- -19.11152 -19.09086 -14.38106 -14.36127 -14.32060 Alpha occ. eigenvalues -- -10.33398 -10.31154 -10.29401 -10.27021 -10.25328 Alpha occ. eigenvalues -- -10.25246 -10.24556 -10.22894 -10.19734 -10.18823 Alpha occ. eigenvalues -- -7.95375 -5.91878 -5.91536 -5.90783 -1.19379 Alpha occ. eigenvalues -- -1.16975 -1.06438 -1.03441 -1.02587 -1.00417 Alpha occ. eigenvalues -- -0.97364 -0.95296 -0.89726 -0.83633 -0.80442 Alpha occ. eigenvalues -- -0.79327 -0.75762 -0.73784 -0.71346 -0.68139 Alpha occ. eigenvalues -- -0.65338 -0.63623 -0.62987 -0.61667 -0.58622 Alpha occ. eigenvalues -- -0.54478 -0.53325 -0.52336 -0.51382 -0.50446 Alpha occ. eigenvalues -- -0.50159 -0.48960 -0.47969 -0.47737 -0.46371 Alpha occ. eigenvalues -- -0.45819 -0.45165 -0.44057 -0.43702 -0.41935 Alpha occ. eigenvalues -- -0.41460 -0.41081 -0.40562 -0.39993 -0.39562 Alpha occ. eigenvalues -- -0.38308 -0.36980 -0.35894 -0.35441 -0.35143 Alpha occ. eigenvalues -- -0.34298 -0.33143 -0.30574 -0.29522 -0.27051 Alpha occ. eigenvalues -- -0.26010 -0.25843 -0.25094 -0.24690 -0.24279 Alpha occ. eigenvalues -- -0.23300 Alpha virt. eigenvalues -- -0.01722 0.00333 0.01005 0.01303 0.04106 Alpha virt. eigenvalues -- 0.05283 0.06464 0.07305 0.08514 0.08672 Alpha virt. eigenvalues -- 0.09407 0.11226 0.11571 0.12769 0.13140 Alpha virt. eigenvalues -- 0.13861 0.14335 0.15322 0.16210 0.17048 Alpha virt. eigenvalues -- 0.17927 0.18462 0.18937 0.21143 0.21780 Alpha virt. eigenvalues -- 0.22803 0.23352 0.24813 0.25604 0.27633 Alpha virt. eigenvalues -- 0.29109 0.29214 0.30228 0.31563 0.34370 Alpha virt. eigenvalues -- 0.34910 0.35503 0.35799 0.36667 0.38640 Alpha virt. eigenvalues -- 0.39226 0.41735 0.44136 0.45720 0.49204 Alpha virt. eigenvalues -- 0.50722 0.52801 0.53522 0.54183 0.54457 Alpha virt. eigenvalues -- 0.54757 0.55938 0.56169 0.57282 0.57514 Alpha virt. eigenvalues -- 0.58062 0.60030 0.60847 0.61718 0.62263 Alpha virt. eigenvalues -- 0.64025 0.64986 0.65393 0.66075 0.67181 Alpha virt. eigenvalues -- 0.68140 0.69297 0.69623 0.70641 0.71665 Alpha virt. eigenvalues -- 0.71886 0.73858 0.74370 0.75355 0.76625 Alpha virt. eigenvalues -- 0.77327 0.78191 0.79358 0.79775 0.81081 Alpha virt. eigenvalues -- 0.82542 0.83241 0.83646 0.83963 0.84381 Alpha virt. eigenvalues -- 0.85070 0.85992 0.87091 0.87739 0.88012 Alpha virt. eigenvalues -- 0.88596 0.89392 0.89808 0.89895 0.91163 Alpha virt. eigenvalues -- 0.92197 0.93266 0.93562 0.94189 0.94501 Alpha virt. eigenvalues -- 0.95164 0.96413 0.96983 0.97913 0.99629 Alpha virt. eigenvalues -- 1.00131 1.01029 1.01788 1.02928 1.04805 Alpha virt. eigenvalues -- 1.05610 1.05885 1.06307 1.07099 1.08157 Alpha virt. eigenvalues -- 1.09901 1.10272 1.11220 1.12533 1.13540 Alpha virt. eigenvalues -- 1.15964 1.16636 1.17369 1.18718 1.22250 Alpha virt. eigenvalues -- 1.23284 1.28204 1.31269 1.33402 1.34123 Alpha virt. eigenvalues -- 1.36105 1.38449 1.39239 1.40118 1.41556 Alpha virt. eigenvalues -- 1.43074 1.45184 1.45922 1.49462 1.49543 Alpha virt. eigenvalues -- 1.52153 1.54120 1.55538 1.58108 1.59909 Alpha virt. eigenvalues -- 1.62440 1.64700 1.67289 1.67593 1.68583 Alpha virt. eigenvalues -- 1.69301 1.71968 1.72422 1.73151 1.74720 Alpha virt. eigenvalues -- 1.77091 1.77871 1.79275 1.80228 1.82246 Alpha virt. eigenvalues -- 1.82532 1.83242 1.84142 1.85455 1.86008 Alpha virt. eigenvalues -- 1.86333 1.87843 1.89663 1.90645 1.91656 Alpha virt. eigenvalues -- 1.92417 1.94584 1.95599 1.95994 1.97309 Alpha virt. eigenvalues -- 1.98498 2.00031 2.00801 2.02250 2.02719 Alpha virt. eigenvalues -- 2.04533 2.05609 2.07949 2.09092 2.10448 Alpha virt. eigenvalues -- 2.11437 2.12943 2.14795 2.15475 2.16434 Alpha virt. eigenvalues -- 2.18544 2.20963 2.22489 2.23971 2.24407 Alpha virt. eigenvalues -- 2.27072 2.28729 2.30972 2.32974 2.33798 Alpha virt. eigenvalues -- 2.35576 2.39351 2.42429 2.43162 2.45894 Alpha virt. eigenvalues -- 2.48560 2.50434 2.53675 2.54908 2.56444 Alpha virt. eigenvalues -- 2.57684 2.59024 2.63031 2.63646 2.65472 Alpha virt. eigenvalues -- 2.67632 2.69527 2.72428 2.75706 2.77873 Alpha virt. eigenvalues -- 2.79958 2.80968 2.84572 2.86800 2.88456 Alpha virt. eigenvalues -- 2.91740 2.92001 2.96894 2.97297 2.98391 Alpha virt. eigenvalues -- 3.01783 3.06400 3.08582 3.14898 3.20277 Alpha virt. eigenvalues -- 3.24037 3.27274 3.78334 3.86593 3.88618 Alpha virt. eigenvalues -- 3.94416 4.02632 4.09410 4.13670 4.15434 Alpha virt. eigenvalues -- 4.19046 4.22501 4.24256 4.26843 4.27743 Alpha virt. eigenvalues -- 4.29912 4.32983 4.45618 4.50522 4.55531 Alpha virt. eigenvalues -- 4.66289 4.71541 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722835 2 C -0.057646 3 C 0.571125 4 O -0.512867 5 O -0.482335 6 C -0.273756 7 C -0.375618 8 C 0.607760 9 O -0.531004 10 N -0.520185 11 C -0.040653 12 C 0.558459 13 O -0.500164 14 C -0.472767 15 S -0.038607 16 N -0.564382 17 C -0.196340 18 C 0.516132 19 O -0.484346 20 O -0.476034 21 H 0.315576 22 H 0.301420 23 H 0.157130 24 H 0.416526 25 H 0.153980 26 H 0.163776 27 H 0.178006 28 H 0.146599 29 H 0.321709 30 H 0.211323 31 H 0.173876 32 H 0.179885 33 H 0.332662 34 H 0.174844 35 H 0.233903 36 H 0.422759 37 H 0.112087 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.105838 2 C 0.099484 3 C 0.571125 4 O -0.512867 5 O -0.065809 6 C 0.044000 7 C -0.051013 8 C 0.607760 9 O -0.531004 10 N -0.198475 11 C 0.170670 12 C 0.558459 13 O -0.500164 14 C -0.119006 15 S 0.073480 16 N -0.231720 17 C 0.212407 18 C 0.516132 19 O -0.484346 20 O -0.053275 21 H 0.000000 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 37 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8592.2524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0299 Y= -0.0170 Z= -4.3067 Tot= 6.6218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140676460 RMS 0.026023850 Step number 1 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00274 0.00745 Eigenvalues --- 0.01283 0.01385 0.01439 0.01473 0.01655 Eigenvalues --- 0.01763 0.01996 0.02001 0.02065 0.02093 Eigenvalues --- 0.02195 0.02282 0.02997 0.03039 0.03247 Eigenvalues --- 0.03973 0.03981 0.04158 0.04201 0.04270 Eigenvalues --- 0.04561 0.04716 0.04841 0.05143 0.05292 Eigenvalues --- 0.05440 0.05508 0.06003 0.07079 0.07104 Eigenvalues --- 0.07213 0.08581 0.09740 0.09743 0.11782 Eigenvalues --- 0.12404 0.13016 0.13072 0.14048 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17646 0.17780 0.18693 0.18953 Eigenvalues --- 0.21892 0.21898 0.21959 0.22000 0.22005 Eigenvalues --- 0.22077 0.24927 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25551 0.26935 0.27089 0.27311 0.34189 Eigenvalues --- 0.34212 0.34240 0.34309 0.34329 0.34334 Eigenvalues --- 0.34488 0.34495 0.34544 0.34594 0.35554 Eigenvalues --- 0.36855 0.37827 0.38358 0.38697 0.43895 Eigenvalues --- 0.43913 0.45168 0.46523 0.60845 0.61142 Eigenvalues --- 0.66818 0.67706 0.76498 0.76789 0.92131 Eigenvalues --- 0.92209 0.92357 0.93259 0.93868 0.94173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.256D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.621D-01. Angle between NR and scaled steps= 50.99 degrees. Angle between quadratic step and forces= 13.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05177504 RMS(Int)= 0.00047414 Iteration 2 RMS(Cart)= 0.00092083 RMS(Int)= 0.00001849 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78085 0.00788 0.00000 0.00858 0.00858 2.78944 R2 1.93259 -0.00254 0.00000 -0.00254 -0.00254 1.93006 R3 1.93281 -0.00325 0.00000 -0.00325 -0.00325 1.92956 R4 2.74618 0.03910 0.00000 0.04158 0.04158 2.78776 R5 2.94174 -0.01028 0.00000 -0.01235 -0.01235 2.92940 R6 2.06771 0.00546 0.00000 0.00603 0.00603 2.07374 R7 2.31200 0.02173 0.00000 0.01448 0.01448 2.32648 R8 2.31865 0.13984 0.00000 0.09413 0.09413 2.41278 R9 1.66561 0.11476 0.00000 0.08647 0.08647 1.75208 R10 2.93671 -0.00509 0.00000 -0.00609 -0.00609 2.93062 R11 2.06974 0.00066 0.00000 0.00073 0.00073 2.07046 R12 2.06812 0.00104 0.00000 0.00114 0.00114 2.06926 R13 2.73847 0.04717 0.00000 0.04988 0.04988 2.78835 R14 2.06778 -0.00121 0.00000 -0.00134 -0.00134 2.06644 R15 2.06503 0.00548 0.00000 0.00605 0.00605 2.07108 R16 2.31466 0.02116 0.00000 0.01415 0.01415 2.32882 R17 2.45921 0.07190 0.00000 0.05844 0.05844 2.51765 R18 2.65081 0.03350 0.00000 0.03305 0.03305 2.68386 R19 1.76978 0.08621 0.00000 0.07365 0.07365 1.84343 R20 2.76065 0.05504 0.00000 0.05914 0.05914 2.81979 R21 2.94528 0.00152 0.00000 0.00183 0.00183 2.94710 R22 2.07013 -0.00038 0.00000 -0.00042 -0.00042 2.06971 R23 2.31931 0.01241 0.00000 0.00836 0.00836 2.32768 R24 2.45317 0.08393 0.00000 0.06773 0.06773 2.52090 R25 3.41529 0.01361 0.00000 0.01665 0.01665 3.43193 R26 2.06514 0.00218 0.00000 0.00240 0.00240 2.06754 R27 2.06421 0.00349 0.00000 0.00385 0.00385 2.06806 R28 2.56895 -0.00435 0.00000 -0.00536 -0.00536 2.56359 R29 2.63546 0.05101 0.00000 0.04965 0.04965 2.68512 R30 1.76748 0.08849 0.00000 0.07541 0.07541 1.84289 R31 2.73363 0.04882 0.00000 0.05144 0.05144 2.78507 R32 2.06339 0.00844 0.00000 0.00930 0.00930 2.07269 R33 2.06927 -0.00520 0.00000 -0.00574 -0.00574 2.06352 R34 2.31067 0.01741 0.00000 0.01158 0.01158 2.32225 R35 2.31966 0.14068 0.00000 0.09483 0.09483 2.41450 R36 1.66395 0.11701 0.00000 0.08798 0.08798 1.75193 A1 1.87687 0.00064 0.00000 0.00095 0.00094 1.87781 A2 1.87575 0.00215 0.00000 0.00305 0.00305 1.87880 A3 1.85900 -0.00034 0.00000 -0.00032 -0.00032 1.85868 A4 1.88938 -0.00433 0.00000 -0.00626 -0.00626 1.88312 A5 1.90720 -0.00076 0.00000 -0.00101 -0.00102 1.90618 A6 1.86018 0.00762 0.00000 0.01199 0.01198 1.87217 A7 2.03864 0.00202 0.00000 0.00207 0.00207 2.04070 A8 1.88849 -0.00381 0.00000 -0.00596 -0.00594 1.88255 A9 1.87216 -0.00000 0.00000 0.00041 0.00040 1.87256 A10 2.09928 -0.00732 0.00000 -0.00901 -0.00901 2.09027 A11 2.14841 -0.03741 0.00000 -0.04607 -0.04607 2.10234 A12 2.03548 0.04474 0.00000 0.05509 0.05509 2.09057 A13 2.11966 -0.03470 0.00000 -0.04806 -0.04806 2.07160 A14 2.00025 -0.00368 0.00000 -0.00473 -0.00473 1.99552 A15 1.89062 0.00069 0.00000 0.00069 0.00069 1.89130 A16 1.90390 0.00040 0.00000 0.00036 0.00037 1.90427 A17 1.87920 0.00096 0.00000 0.00119 0.00119 1.88039 A18 1.92192 0.00243 0.00000 0.00343 0.00343 1.92535 A19 1.86268 -0.00065 0.00000 -0.00074 -0.00075 1.86194 A20 1.97243 -0.00133 0.00000 -0.00186 -0.00187 1.97056 A21 1.89541 0.00415 0.00000 0.00573 0.00572 1.90113 A22 1.93591 -0.00504 0.00000 -0.00720 -0.00719 1.92872 A23 1.92434 -0.00545 0.00000 -0.00821 -0.00820 1.91614 A24 1.89401 0.00609 0.00000 0.00892 0.00893 1.90294 A25 1.83705 0.00166 0.00000 0.00275 0.00277 1.83982 A26 2.06493 0.01766 0.00000 0.02175 0.02175 2.08668 A27 2.08337 -0.01834 0.00000 -0.02258 -0.02258 2.06079 A28 2.13485 0.00066 0.00000 0.00082 0.00081 2.13567 A29 2.25419 -0.02061 0.00000 -0.02636 -0.02636 2.22783 A30 2.01988 0.01269 0.00000 0.01648 0.01648 2.03636 A31 2.00912 0.00792 0.00000 0.00987 0.00987 2.01899 A32 1.87566 0.00327 0.00000 0.00492 0.00498 1.88064 A33 1.89161 0.01196 0.00000 0.01639 0.01644 1.90805 A34 1.95878 -0.01120 0.00000 -0.01660 -0.01662 1.94216 A35 2.03548 -0.01163 0.00000 -0.01504 -0.01507 2.02041 A36 1.85146 0.00389 0.00000 0.00493 0.00493 1.85640 A37 1.85273 0.00245 0.00000 0.00356 0.00361 1.85634 A38 2.06682 0.00173 0.00000 0.00214 0.00213 2.06896 A39 2.12817 -0.01818 0.00000 -0.02238 -0.02238 2.10578 A40 2.08817 0.01646 0.00000 0.02027 0.02027 2.10844 A41 2.01200 -0.00040 0.00000 -0.00041 -0.00041 2.01159 A42 1.93196 0.00022 0.00000 0.00009 0.00009 1.93205 A43 1.91307 -0.00059 0.00000 -0.00074 -0.00074 1.91232 A44 1.86164 -0.00091 0.00000 -0.00146 -0.00146 1.86019 A45 1.85972 0.00263 0.00000 0.00403 0.00403 1.86375 A46 1.87974 -0.00093 0.00000 -0.00149 -0.00149 1.87825 A47 1.61753 0.01476 0.00000 0.02044 0.02044 1.63796 A48 2.26304 -0.02102 0.00000 -0.02687 -0.02687 2.23617 A49 2.01642 0.01405 0.00000 0.01834 0.01834 2.03476 A50 2.00238 0.00700 0.00000 0.00858 0.00858 2.01096 A51 1.88880 0.01370 0.00000 0.01762 0.01762 1.90641 A52 1.89964 0.00114 0.00000 0.00278 0.00274 1.90239 A53 1.96926 -0.00892 0.00000 -0.01255 -0.01252 1.95674 A54 1.90907 -0.00334 0.00000 -0.00372 -0.00379 1.90528 A55 1.92902 -0.00485 0.00000 -0.00664 -0.00659 1.92243 A56 1.86733 0.00211 0.00000 0.00237 0.00235 1.86969 A57 2.11962 0.00106 0.00000 0.00131 0.00131 2.12093 A58 2.10823 -0.04006 0.00000 -0.04934 -0.04934 2.05890 A59 2.05526 0.03899 0.00000 0.04801 0.04801 2.10328 A60 2.11405 -0.03139 0.00000 -0.04348 -0.04348 2.07058 D1 -1.04833 0.00149 0.00000 0.00207 0.00209 -1.04624 D2 2.99737 0.00251 0.00000 0.00455 0.00456 3.00193 D3 0.97963 -0.00115 0.00000 -0.00179 -0.00181 0.97782 D4 -3.04374 0.00053 0.00000 0.00049 0.00050 -3.04324 D5 1.00196 0.00154 0.00000 0.00297 0.00297 1.00493 D6 -1.01579 -0.00212 0.00000 -0.00337 -0.00339 -1.01918 D7 1.16073 0.00142 0.00000 0.00220 0.00221 1.16294 D8 -1.98574 0.00312 0.00000 0.00511 0.00510 -1.98064 D9 -2.96201 -0.00170 0.00000 -0.00282 -0.00281 -2.96481 D10 0.17471 0.00001 0.00000 0.00009 0.00008 0.17479 D11 -0.84878 -0.00331 0.00000 -0.00554 -0.00554 -0.85431 D12 2.28794 -0.00161 0.00000 -0.00263 -0.00265 2.28529 D13 -3.01293 -0.00378 0.00000 -0.00596 -0.00596 -3.01889 D14 -0.91465 -0.00444 0.00000 -0.00702 -0.00702 -0.92167 D15 1.10657 -0.00463 0.00000 -0.00733 -0.00734 1.09924 D16 1.11895 0.00118 0.00000 0.00176 0.00177 1.12072 D17 -3.06596 0.00051 0.00000 0.00070 0.00071 -3.06525 D18 -1.04474 0.00033 0.00000 0.00039 0.00039 -1.04434 D19 -1.00286 0.00479 0.00000 0.00783 0.00783 -0.99504 D20 1.09541 0.00413 0.00000 0.00677 0.00677 1.10218 D21 3.11664 0.00394 0.00000 0.00646 0.00645 3.12309 D22 -3.10453 -0.00181 0.00000 -0.00307 -0.00311 -3.10764 D23 0.03235 -0.00029 0.00000 -0.00041 -0.00038 0.03196 D24 -3.11505 -0.00294 0.00000 -0.00463 -0.00463 -3.11969 D25 1.02712 0.00193 0.00000 0.00298 0.00298 1.03011 D26 -0.98356 0.00030 0.00000 0.00032 0.00032 -0.98324 D27 1.06353 -0.00215 0.00000 -0.00333 -0.00333 1.06020 D28 -1.07747 0.00272 0.00000 0.00428 0.00428 -1.07319 D29 -3.08816 0.00109 0.00000 0.00162 0.00162 -3.08654 D30 -0.96099 -0.00321 0.00000 -0.00494 -0.00495 -0.96594 D31 -3.10200 0.00166 0.00000 0.00267 0.00267 -3.09934 D32 1.17050 0.00003 0.00000 0.00000 0.00000 1.17050 D33 -1.69255 -0.00011 0.00000 0.00037 0.00037 -1.69218 D34 1.44063 -0.00154 0.00000 -0.00205 -0.00207 1.43857 D35 0.43225 0.00035 0.00000 0.00050 0.00052 0.43277 D36 -2.71774 -0.00107 0.00000 -0.00193 -0.00192 -2.71967 D37 2.43583 0.00281 0.00000 0.00436 0.00436 2.44019 D38 -0.71416 0.00139 0.00000 0.00193 0.00192 -0.71224 D39 -3.11670 -0.00093 0.00000 -0.00155 -0.00156 -3.11826 D40 0.02771 -0.00042 0.00000 -0.00068 -0.00069 0.02702 D41 0.01614 -0.00234 0.00000 -0.00398 -0.00397 0.01217 D42 -3.12264 -0.00183 0.00000 -0.00311 -0.00310 -3.12574 D43 -2.00111 -0.00218 0.00000 -0.00240 -0.00236 -2.00347 D44 2.06824 0.00236 0.00000 0.00243 0.00235 2.07059 D45 0.02786 -0.00165 0.00000 -0.00258 -0.00254 0.02531 D46 1.13768 -0.00268 0.00000 -0.00325 -0.00321 1.13447 D47 -1.07615 0.00186 0.00000 0.00158 0.00150 -1.07465 D48 -3.11654 -0.00215 0.00000 -0.00343 -0.00340 -3.11993 D49 0.98817 -0.00790 0.00000 -0.01210 -0.01209 0.97608 D50 -2.16086 -0.00534 0.00000 -0.00771 -0.00771 -2.16857 D51 3.11467 0.00240 0.00000 0.00298 0.00298 3.11765 D52 -0.03436 0.00497 0.00000 0.00738 0.00736 -0.02700 D53 -1.11024 0.00142 0.00000 0.00213 0.00215 -1.10810 D54 2.02392 0.00399 0.00000 0.00653 0.00653 2.03044 D55 -0.94340 0.00459 0.00000 0.00730 0.00726 -0.93614 D56 1.17119 0.00326 0.00000 0.00515 0.00510 1.17630 D57 -3.04098 0.00188 0.00000 0.00290 0.00286 -3.03812 D58 -3.06151 -0.00108 0.00000 -0.00167 -0.00165 -3.06316 D59 -0.94692 -0.00241 0.00000 -0.00383 -0.00381 -0.95073 D60 1.12409 -0.00379 0.00000 -0.00607 -0.00605 1.11804 D61 1.16409 -0.00088 0.00000 -0.00156 -0.00154 1.16255 D62 -3.00450 -0.00220 0.00000 -0.00372 -0.00370 -3.00820 D63 -0.93349 -0.00359 0.00000 -0.00596 -0.00594 -0.93943 D64 2.66773 0.00680 0.00000 0.01147 0.01146 2.67919 D65 -0.41437 0.00594 0.00000 0.00993 0.00992 -0.40445 D66 -0.48138 0.00934 0.00000 0.01585 0.01586 -0.46552 D67 2.71970 0.00847 0.00000 0.01431 0.01432 2.73402 D68 -0.95654 -0.00034 0.00000 -0.00067 -0.00067 -0.95721 D69 -3.10884 0.00034 0.00000 0.00060 0.00060 -3.10824 D70 1.17002 0.00059 0.00000 0.00110 0.00110 1.17112 D71 -2.12315 0.00179 0.00000 0.00298 0.00302 -2.12013 D72 2.08689 -0.00267 0.00000 -0.00418 -0.00421 2.08269 D73 0.01698 -0.00054 0.00000 -0.00122 -0.00124 0.01574 D74 0.95934 0.00285 0.00000 0.00480 0.00484 0.96418 D75 -1.11380 -0.00160 0.00000 -0.00236 -0.00239 -1.11619 D76 3.09947 0.00052 0.00000 0.00059 0.00058 3.10005 D77 2.03497 -0.00394 0.00000 -0.00615 -0.00615 2.02882 D78 -1.09338 -0.00343 0.00000 -0.00525 -0.00526 -1.09864 D79 -2.18106 0.00346 0.00000 0.00527 0.00527 -2.17579 D80 0.97378 0.00397 0.00000 0.00618 0.00616 0.97994 D81 -0.12949 0.00113 0.00000 0.00198 0.00200 -0.12749 D82 3.02535 0.00165 0.00000 0.00289 0.00289 3.02823 D83 3.11705 -0.00040 0.00000 -0.00063 -0.00065 3.11640 D84 -0.01177 0.00035 0.00000 0.00055 0.00057 -0.01120 Item Value Threshold Converged? Maximum Force 0.140676 0.002500 NO RMS Force 0.026024 0.001667 NO Maximum Displacement 0.275127 0.010000 NO RMS Displacement 0.051655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476106 0.000000 3 C 2.386081 1.475219 0.000000 4 O 2.894088 2.344167 1.231120 0.000000 5 O 3.324473 2.390787 1.276787 2.169630 0.000000 6 C 2.467424 1.550171 2.578815 3.706116 2.846454 7 C 3.873616 2.605628 3.205179 4.283484 3.168416 8 C 4.987712 3.914078 4.554735 5.693809 4.299359 9 O 5.639155 4.658023 5.508217 6.592874 5.419059 10 N 5.587264 4.595446 4.973457 6.162522 4.392828 11 C 6.835126 5.951951 6.355531 7.554187 5.708620 12 C 7.897175 6.864605 7.023355 8.155090 6.213599 13 O 8.169188 6.984624 7.100809 8.156359 6.349125 14 C 6.941191 6.340292 6.757889 7.980728 6.075830 15 S 6.026124 5.762601 6.461478 7.672451 6.049450 16 N 8.762154 7.807056 7.832671 8.950752 6.887545 17 C 9.643965 8.623237 8.432240 9.462353 7.373228 18 C 9.612491 8.707661 8.358375 9.344191 7.197307 19 O 9.440583 8.508724 7.959872 8.840189 6.736220 20 O 10.013214 9.257432 8.983811 10.007547 7.838434 21 H 1.021342 2.033046 2.560972 2.600046 3.678300 22 H 1.021080 2.033554 3.263317 3.793317 4.184982 23 H 2.084407 1.097375 2.091320 2.576382 3.139324 24 H 4.081833 3.231918 1.904355 2.347532 0.927161 25 H 2.634746 2.161860 3.479876 4.495010 3.909035 26 H 2.726975 2.171012 2.841078 4.036399 2.754694 27 H 4.137526 2.834482 3.541891 4.420970 3.781939 28 H 4.223518 2.839786 2.893884 3.921227 2.549275 29 H 5.338448 4.343285 4.463569 5.640071 3.697092 30 H 7.231352 6.371887 6.962586 8.154983 6.464931 31 H 6.934274 6.356062 6.557672 7.747908 5.726893 32 H 7.974242 7.405433 7.851303 9.074575 7.161057 33 H 8.923403 8.099872 8.201980 9.356223 7.273995 34 H 10.663237 9.649032 9.505484 10.543528 8.461952 35 H 9.592055 8.455805 8.179397 9.140731 7.130009 36 H 10.144863 9.471812 9.114436 10.094500 7.938145 37 H 6.502671 6.158970 7.043013 8.250062 6.765237 6 7 8 9 10 6 C 0.000000 7 C 1.550815 0.000000 8 C 2.522583 1.475534 0.000000 9 O 3.283423 2.343059 1.232357 0.000000 10 N 3.209794 2.408833 1.332281 2.247545 0.000000 11 C 4.504466 3.776636 2.470506 2.860666 1.420237 12 C 5.547925 4.570506 3.408805 3.829371 2.352871 13 O 5.763580 4.525466 3.472516 3.774964 2.771163 14 C 4.906983 4.643921 3.511306 3.954849 2.432087 15 S 4.350489 4.608218 3.701323 4.011183 3.122178 16 N 6.535828 5.698088 4.617336 5.109123 3.417826 17 C 7.493819 6.589184 5.683001 6.264571 4.509326 18 C 7.700088 7.016353 6.290964 7.059220 5.025790 19 O 7.688338 7.027216 6.542877 7.446182 5.347185 20 O 8.195303 7.689333 6.889480 7.618929 5.568183 21 H 3.343658 4.612025 5.842854 6.485034 6.481965 22 H 2.614041 4.033346 5.001325 5.448110 5.729381 23 H 2.149054 2.794512 4.170874 4.713333 5.083328 24 H 3.767730 3.950997 5.033784 6.181650 5.010323 25 H 1.095642 2.154253 2.756134 3.129578 3.615860 26 H 1.095006 2.187045 2.755146 3.671753 2.982212 27 H 2.168162 1.093512 2.113145 2.495104 3.280520 28 H 2.190213 1.095968 2.105455 3.142783 2.581214 29 H 3.138143 2.502055 1.973183 3.092279 0.975499 30 H 4.864536 4.091539 2.631760 2.511762 2.084602 31 H 5.063541 4.889083 3.986963 4.677839 2.761757 32 H 5.946540 5.638454 4.398382 4.640249 3.368925 33 H 6.774373 6.115603 4.977115 5.424342 3.736194 34 H 8.468432 7.533755 6.528087 6.974356 5.387596 35 H 7.423261 6.368766 5.589050 6.189937 4.553080 36 H 8.499195 8.120397 7.430302 8.237306 6.106931 37 H 4.657423 4.706375 3.583853 3.457217 3.308323 11 12 13 14 15 11 C 0.000000 12 C 1.492169 0.000000 13 O 2.345251 1.231754 0.000000 14 C 1.559540 2.584866 3.713719 0.000000 15 S 2.854329 4.219318 5.196970 1.816102 0.000000 16 N 2.456791 1.334005 2.231541 2.861849 4.670656 17 C 3.781301 2.477680 2.886563 4.183409 5.978681 18 C 4.470714 3.466244 4.069487 4.480925 6.153613 19 O 5.101194 4.140948 4.566019 5.203771 6.756856 20 O 4.849728 4.090016 4.924869 4.453739 6.026687 21 H 7.772600 8.772719 8.978433 7.924797 7.043466 22 H 6.901162 8.077067 8.356998 6.996534 5.905849 23 H 6.450994 7.323455 7.285100 7.021363 6.474019 24 H 6.270254 6.602867 6.697611 6.638491 6.758803 25 H 4.740519 5.949340 6.195300 5.073232 4.219885 26 H 4.163312 5.247158 5.675508 4.265359 3.661823 27 H 4.552437 5.268889 5.017782 5.556904 5.481198 28 H 3.973520 4.463124 4.333147 4.883970 5.135900 29 H 2.041911 2.648960 3.114211 2.696634 3.421709 30 H 1.095243 2.084944 2.639832 2.143356 3.068641 31 H 2.198948 2.826275 3.991854 1.094094 2.372617 32 H 2.184733 2.878449 4.036253 1.094370 2.375659 33 H 2.599381 1.973560 3.056126 2.470167 4.260158 34 H 4.480409 3.164009 3.491366 4.820955 6.634733 35 H 4.072371 2.655822 2.599171 4.786730 6.533407 36 H 5.504574 4.867717 5.721111 4.962232 6.382815 37 H 2.870688 4.286851 5.104891 2.338647 1.356591 16 17 18 19 20 16 N 0.000000 17 C 1.420903 0.000000 18 C 2.360178 1.473795 0.000000 19 O 3.289151 2.361339 1.228882 0.000000 20 O 2.855291 2.360233 1.277696 2.176438 0.000000 21 H 9.639817 10.457249 10.393555 10.136270 10.835173 22 H 9.006593 9.996608 10.064484 10.001476 10.425871 23 H 8.372385 9.189256 9.403542 9.211875 10.032690 24 H 7.168106 7.484600 7.199003 6.590389 7.884846 25 H 6.990920 8.077324 8.374421 8.485893 8.791932 26 H 6.069806 7.029330 7.077966 7.082145 7.455013 27 H 6.480933 7.345343 7.890034 7.890741 8.629493 28 H 5.486295 6.173174 6.507094 6.356660 7.288847 29 H 3.465725 4.361500 4.625543 4.766281 5.203635 30 H 3.105803 4.459021 5.334499 6.055241 5.671681 31 H 2.766947 3.856537 3.810148 4.424808 3.715268 32 H 2.862441 4.183193 4.564600 5.483909 4.343410 33 H 0.975214 2.037362 2.589572 3.660418 2.617873 34 H 2.058322 1.096819 2.106275 3.088277 2.638919 35 H 2.092724 1.091969 2.114965 2.495954 3.259037 36 H 3.699239 3.208940 1.904551 2.358640 0.927079 37 H 4.941398 6.343766 6.801171 7.505555 6.756327 21 22 23 24 25 21 H 0.000000 22 H 1.636437 0.000000 23 H 2.315156 2.331123 0.000000 24 H 4.290158 4.999956 3.889234 0.000000 25 H 3.541234 2.339464 2.475886 4.834656 0.000000 26 H 3.678023 2.996551 3.054568 3.634103 1.757334 27 H 4.734988 4.182229 2.579785 4.520791 2.478512 28 H 4.852825 4.614464 3.111984 3.173976 3.070560 29 H 6.191392 5.646294 4.964962 4.228998 3.789823 30 H 8.180158 7.153192 6.743799 7.094224 4.882105 31 H 7.879535 7.133471 7.145408 6.179301 5.414697 32 H 8.968854 7.975700 8.059957 7.702366 6.028194 33 H 9.841426 9.123560 8.733315 7.597053 7.148130 34 H 11.496142 10.973847 10.191288 8.579907 8.989088 35 H 10.346376 9.984600 8.934472 7.181424 8.073315 36 H 10.935914 10.609235 10.307941 7.921466 9.134162 37 H 7.518617 6.215239 6.679998 7.534772 4.297376 26 27 28 29 30 26 H 0.000000 27 H 3.077543 0.000000 28 H 2.577891 1.741834 0.000000 29 H 2.728410 3.504064 2.331777 0.000000 30 H 4.684214 4.679082 4.495064 2.937344 0.000000 31 H 4.274019 5.896935 4.924988 2.627358 3.060686 32 H 5.327894 6.492344 5.900599 3.713019 2.425239 33 H 6.201763 6.958360 6.009558 3.810771 3.188002 34 H 8.015022 8.247307 7.173212 5.349466 4.981993 35 H 7.082514 7.026526 5.840998 4.377464 4.730822 36 H 7.688447 9.101857 7.680669 5.637187 6.383106 37 H 4.255127 5.381499 5.409984 3.933117 2.572613 31 32 33 34 35 31 H 0.000000 32 H 1.766180 0.000000 33 H 2.361730 2.201189 0.000000 34 H 4.598164 4.587298 2.421107 0.000000 35 H 4.506350 4.942089 2.938794 1.760895 0.000000 36 H 4.094723 4.912598 3.425170 3.518596 4.009005 37 H 3.270208 2.601669 4.592054 6.889438 6.841245 36 37 36 H 0.000000 37 H 7.245830 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.123191 -0.031935 -1.202330 2 6 0 -4.296756 0.351449 -0.040905 3 6 0 -4.090947 1.811307 -0.093136 4 8 0 -5.048163 2.569457 0.063716 5 8 0 -2.926681 2.293820 -0.297714 6 6 0 -3.026061 -0.535674 -0.003802 7 6 0 -2.155028 -0.351583 1.266017 8 6 0 -0.939745 -1.188344 1.255061 9 8 0 -0.940441 -2.269111 1.847212 10 7 0 0.122367 -0.742638 0.585556 11 6 0 1.376742 -1.387748 0.419883 12 6 0 2.408081 -0.562220 1.113723 13 8 0 2.248765 -0.302454 2.307188 14 6 0 1.626107 -1.649359 -1.097200 15 16 0 0.301243 -2.545963 -1.956886 16 7 0 3.480296 -0.119036 0.455307 17 6 0 4.264760 1.033153 0.731065 18 6 0 4.259223 1.917663 -0.447783 19 8 0 3.766921 3.042791 -0.404467 20 8 0 4.770552 1.474660 -1.531665 21 1 0 -6.010304 0.468811 -1.128680 22 1 0 -5.342504 -1.025072 -1.111860 23 1 0 -4.878641 0.125635 0.861675 24 1 0 -2.820371 3.214866 -0.298634 25 1 0 -3.336659 -1.585513 -0.046222 26 1 0 -2.431047 -0.347328 -0.903536 27 1 0 -2.758405 -0.586680 2.147172 28 1 0 -1.864718 0.698682 1.383527 29 1 0 0.036299 0.130274 0.158687 30 1 0 1.386913 -2.368265 0.907778 31 1 0 1.764652 -0.706440 -1.634555 32 1 0 2.539491 -2.239069 -1.222166 33 1 0 3.739367 -0.616993 -0.342167 34 1 0 5.294890 0.721518 0.942550 35 1 0 3.905873 1.574300 1.608991 36 1 0 4.753805 2.015589 -2.284387 37 1 0 0.319295 -3.588805 -1.089422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788968 0.1410414 0.1249444 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1741.3210102518 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.06027623 A.U. after 13 cycles Convg = 0.4216D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.065038773 RMS 0.012831112 Step number 2 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00274 0.00745 Eigenvalues --- 0.01283 0.01385 0.01439 0.01473 0.01655 Eigenvalues --- 0.01763 0.02005 0.02034 0.02084 0.02089 Eigenvalues --- 0.02197 0.02285 0.02997 0.03040 0.03268 Eigenvalues --- 0.03973 0.03980 0.04176 0.04229 0.04270 Eigenvalues --- 0.04565 0.04720 0.04819 0.05133 0.05266 Eigenvalues --- 0.05448 0.05512 0.05927 0.07074 0.07121 Eigenvalues --- 0.07178 0.08539 0.09719 0.09881 0.11776 Eigenvalues --- 0.12375 0.13008 0.13158 0.14045 0.15675 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.17726 0.17827 0.18640 0.18913 Eigenvalues --- 0.21836 0.21900 0.21949 0.21955 0.22002 Eigenvalues --- 0.22074 0.24569 0.24927 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25535 Eigenvalues --- 0.26236 0.26943 0.27090 0.27309 0.34188 Eigenvalues --- 0.34212 0.34242 0.34309 0.34329 0.34333 Eigenvalues --- 0.34489 0.34500 0.34546 0.34608 0.35561 Eigenvalues --- 0.36873 0.37755 0.38447 0.38833 0.43894 Eigenvalues --- 0.43912 0.45249 0.46712 0.60962 0.62508 Eigenvalues --- 0.66114 0.67496 0.75200 0.76672 0.85822 Eigenvalues --- 0.92247 0.92400 0.93345 0.94027 1.00171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.98121 -0.98121 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.07346131 RMS(Int)= 0.00178811 Iteration 2 RMS(Cart)= 0.00366988 RMS(Int)= 0.00009071 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00009060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78944 0.00407 0.00323 0.00064 0.00387 2.79330 R2 1.93006 -0.00145 -0.00095 -0.00041 -0.00136 1.92869 R3 1.92956 -0.00184 -0.00122 -0.00050 -0.00172 1.92784 R4 2.78776 0.02464 0.01563 0.01191 0.02753 2.81529 R5 2.92940 -0.00763 -0.00464 -0.00749 -0.01213 2.91727 R6 2.07374 0.00352 0.00227 0.00199 0.00425 2.07799 R7 2.32648 -0.00765 0.00544 -0.01443 -0.00898 2.31750 R8 2.41278 0.06381 0.03538 -0.00146 0.03391 2.44669 R9 1.75208 0.04794 0.03250 -0.00606 0.02644 1.77853 R10 2.93062 -0.00387 -0.00229 -0.00393 -0.00622 2.92439 R11 2.07046 0.00062 0.00027 0.00068 0.00095 2.07141 R12 2.06926 0.00044 0.00043 -0.00012 0.00031 2.06957 R13 2.78835 0.02652 0.01875 0.00785 0.02660 2.81496 R14 2.06644 -0.00035 -0.00050 0.00052 0.00001 2.06645 R15 2.07108 0.00226 0.00227 -0.00081 0.00147 2.07255 R16 2.32882 0.00059 0.00532 -0.00760 -0.00228 2.32654 R17 2.51765 0.03454 0.02197 0.00066 0.02262 2.54027 R18 2.68386 0.01692 0.01242 0.00161 0.01403 2.69789 R19 1.84343 0.03684 0.02768 -0.00495 0.02273 1.86616 R20 2.81979 0.03319 0.02223 0.01412 0.03635 2.85614 R21 2.94710 -0.00109 0.00069 -0.00513 -0.00444 2.94266 R22 2.06971 -0.00058 -0.00016 -0.00087 -0.00103 2.06868 R23 2.32768 -0.00468 0.00314 -0.00865 -0.00550 2.32217 R24 2.52090 0.03862 0.02546 -0.00114 0.02432 2.54522 R25 3.43193 0.00925 0.00626 0.00798 0.01423 3.44617 R26 2.06754 0.00100 0.00090 -0.00009 0.00081 2.06835 R27 2.06806 0.00192 0.00145 0.00054 0.00199 2.07005 R28 2.56359 -0.00300 -0.00202 -0.00276 -0.00477 2.55881 R29 2.68512 0.02578 0.01866 0.00243 0.02110 2.70621 R30 1.84289 0.03703 0.02834 -0.00602 0.02232 1.86521 R31 2.78507 0.02776 0.01933 0.00867 0.02800 2.81307 R32 2.07269 0.00397 0.00350 -0.00016 0.00334 2.07602 R33 2.06352 -0.00296 -0.00216 -0.00104 -0.00320 2.06033 R34 2.32225 -0.00912 0.00435 -0.01393 -0.00958 2.31267 R35 2.41450 0.06504 0.03564 -0.00078 0.03487 2.44936 R36 1.75193 0.04820 0.03307 -0.00682 0.02625 1.77817 A1 1.87781 0.00081 0.00035 0.00346 0.00381 1.88162 A2 1.87880 0.00135 0.00115 0.00254 0.00367 1.88247 A3 1.85868 -0.00019 -0.00012 0.00247 0.00232 1.86100 A4 1.88312 -0.00437 -0.00235 -0.01727 -0.01961 1.86351 A5 1.90618 -0.00022 -0.00038 0.00038 -0.00033 1.90586 A6 1.87217 0.00667 0.00450 0.03778 0.04209 1.91426 A7 2.04070 0.00186 0.00078 -0.00635 -0.00570 2.03501 A8 1.88255 -0.00352 -0.00223 -0.02019 -0.02216 1.86039 A9 1.87256 0.00022 0.00015 0.01028 0.01005 1.88261 A10 2.09027 0.00318 -0.00339 0.02039 0.01688 2.10715 A11 2.10234 -0.02389 -0.01732 -0.01772 -0.03516 2.06718 A12 2.09057 0.02071 0.02071 -0.00261 0.01797 2.10854 A13 2.07160 -0.03170 -0.01806 -0.07037 -0.08844 1.98317 A14 1.99552 -0.00256 -0.00178 -0.00286 -0.00464 1.99087 A15 1.89130 0.00015 0.00026 -0.00460 -0.00436 1.88695 A16 1.90427 0.00030 0.00014 0.00115 0.00130 1.90556 A17 1.88039 0.00084 0.00045 0.00030 0.00072 1.88111 A18 1.92535 0.00181 0.00129 0.00579 0.00708 1.93243 A19 1.86194 -0.00045 -0.00028 0.00019 -0.00010 1.86183 A20 1.97056 -0.00129 -0.00070 -0.00527 -0.00602 1.96454 A21 1.90113 0.00354 0.00215 0.00578 0.00777 1.90891 A22 1.92872 -0.00323 -0.00270 -0.00081 -0.00351 1.92521 A23 1.91614 -0.00471 -0.00308 -0.01987 -0.02294 1.89320 A24 1.90294 0.00413 0.00336 0.00758 0.01098 1.91391 A25 1.83982 0.00169 0.00104 0.01361 0.01471 1.85453 A26 2.08668 0.01340 0.00817 0.01478 0.02288 2.10956 A27 2.06079 -0.01324 -0.00849 -0.01341 -0.02197 2.03882 A28 2.13567 -0.00017 0.00031 -0.00157 -0.00132 2.13434 A29 2.22783 -0.01643 -0.00991 -0.02230 -0.03222 2.19562 A30 2.03636 0.00916 0.00619 0.01014 0.01632 2.05268 A31 2.01899 0.00727 0.00371 0.01215 0.01585 2.03484 A32 1.88064 0.00160 0.00187 0.00421 0.00594 1.88658 A33 1.90805 0.00940 0.00618 0.01920 0.02541 1.93346 A34 1.94216 -0.00922 -0.00625 -0.03809 -0.04435 1.89781 A35 2.02041 -0.00770 -0.00566 0.00061 -0.00527 2.01514 A36 1.85640 0.00265 0.00185 0.00021 0.00196 1.85836 A37 1.85634 0.00238 0.00136 0.01035 0.01197 1.86831 A38 2.06896 0.00404 0.00080 0.00976 0.01037 2.07933 A39 2.10578 -0.01216 -0.00841 -0.01025 -0.01886 2.08692 A40 2.10844 0.00812 0.00762 0.00059 0.00802 2.11646 A41 2.01159 -0.00016 -0.00016 0.00044 0.00026 2.01184 A42 1.93205 0.00057 0.00003 -0.00109 -0.00107 1.93098 A43 1.91232 -0.00078 -0.00028 0.00079 0.00048 1.91281 A44 1.86019 -0.00136 -0.00055 -0.00919 -0.00974 1.85044 A45 1.86375 0.00231 0.00151 0.01070 0.01220 1.87595 A46 1.87825 -0.00058 -0.00056 -0.00162 -0.00216 1.87609 A47 1.63796 0.00982 0.00768 0.01258 0.02026 1.65822 A48 2.23617 -0.01716 -0.01010 -0.02398 -0.03411 2.20206 A49 2.03476 0.01105 0.00689 0.01591 0.02277 2.05753 A50 2.01096 0.00614 0.00322 0.00880 0.01199 2.02295 A51 1.90641 0.00791 0.00662 0.00311 0.00958 1.91600 A52 1.90239 0.00163 0.00103 0.01328 0.01421 1.91660 A53 1.95674 -0.00674 -0.00471 -0.02015 -0.02485 1.93189 A54 1.90528 -0.00187 -0.00142 0.00613 0.00451 1.90978 A55 1.92243 -0.00286 -0.00248 -0.00866 -0.01119 1.91124 A56 1.86969 0.00186 0.00088 0.00720 0.00819 1.87788 A57 2.12093 0.00797 0.00049 0.02265 0.02314 2.14407 A58 2.05890 -0.02762 -0.01854 -0.02519 -0.04373 2.01516 A59 2.10328 0.01964 0.01805 0.00255 0.02059 2.12387 A60 2.07058 -0.02926 -0.01634 -0.06641 -0.08275 1.98783 D1 -1.04624 0.00150 0.00078 0.01798 0.01894 -1.02731 D2 3.00193 0.00236 0.00171 0.03773 0.03956 3.04149 D3 0.97782 -0.00139 -0.00068 0.00506 0.00411 0.98193 D4 -3.04324 0.00066 0.00019 0.01216 0.01251 -3.03073 D5 1.00493 0.00151 0.00112 0.03191 0.03313 1.03806 D6 -1.01918 -0.00223 -0.00127 -0.00076 -0.00231 -1.02149 D7 1.16294 0.00105 0.00083 -0.00470 -0.00386 1.15908 D8 -1.98064 0.00262 0.00192 0.02311 0.02502 -1.95562 D9 -2.96481 -0.00150 -0.00106 -0.02300 -0.02401 -2.98882 D10 0.17479 0.00007 0.00003 0.00481 0.00487 0.17966 D11 -0.85431 -0.00270 -0.00208 -0.02967 -0.03179 -0.88610 D12 2.28529 -0.00113 -0.00100 -0.00187 -0.00291 2.28238 D13 -3.01889 -0.00348 -0.00224 0.03733 0.03507 -2.98382 D14 -0.92167 -0.00395 -0.00264 0.03257 0.02992 -0.89175 D15 1.09924 -0.00424 -0.00276 0.03090 0.02812 1.12736 D16 1.12072 0.00121 0.00066 0.06496 0.06563 1.18634 D17 -3.06525 0.00073 0.00027 0.06020 0.06048 -3.00478 D18 -1.04434 0.00045 0.00015 0.05852 0.05868 -0.98567 D19 -0.99504 0.00438 0.00294 0.08757 0.09052 -0.90451 D20 1.10218 0.00391 0.00254 0.08281 0.08537 1.18756 D21 3.12309 0.00362 0.00243 0.08114 0.08357 -3.07652 D22 -3.10764 -0.00183 -0.00117 -0.02421 -0.02540 -3.13304 D23 0.03196 -0.00028 -0.00014 0.00363 0.00351 0.03547 D24 -3.11969 -0.00244 -0.00174 -0.02170 -0.02346 3.14003 D25 1.03011 0.00190 0.00112 0.00307 0.00422 1.03432 D26 -0.98324 -0.00038 0.00012 -0.01621 -0.01609 -0.99934 D27 1.06020 -0.00161 -0.00125 -0.01425 -0.01552 1.04468 D28 -1.07319 0.00274 0.00161 0.01052 0.01216 -1.06103 D29 -3.08654 0.00046 0.00061 -0.00875 -0.00815 -3.09469 D30 -0.96594 -0.00252 -0.00186 -0.01776 -0.01964 -0.98558 D31 -3.09934 0.00182 0.00100 0.00702 0.00804 -3.09130 D32 1.17050 -0.00046 0.00000 -0.01226 -0.01227 1.15823 D33 -1.69218 0.00010 0.00014 0.01778 0.01790 -1.67428 D34 1.43857 -0.00118 -0.00078 -0.00227 -0.00319 1.43537 D35 0.43277 0.00037 0.00019 0.00729 0.00765 0.44042 D36 -2.71967 -0.00090 -0.00072 -0.01276 -0.01344 -2.73311 D37 2.44019 0.00212 0.00164 0.01690 0.01858 2.45877 D38 -0.71224 0.00084 0.00072 -0.00315 -0.00252 -0.71476 D39 -3.11826 -0.00085 -0.00059 -0.00725 -0.00793 -3.12619 D40 0.02702 -0.00041 -0.00026 -0.00070 -0.00106 0.02597 D41 0.01217 -0.00208 -0.00149 -0.02779 -0.02919 -0.01702 D42 -3.12574 -0.00163 -0.00117 -0.02125 -0.02232 3.13513 D43 -2.00347 -0.00097 -0.00089 -0.00110 -0.00195 -2.00541 D44 2.07059 0.00137 0.00088 -0.01735 -0.01673 2.05387 D45 0.02531 -0.00188 -0.00096 -0.01926 -0.01999 0.00532 D46 1.13447 -0.00140 -0.00121 -0.00759 -0.00876 1.12571 D47 -1.07465 0.00094 0.00056 -0.02384 -0.02354 -1.09819 D48 -3.11993 -0.00232 -0.00128 -0.02576 -0.02680 3.13645 D49 0.97608 -0.00674 -0.00454 -0.04319 -0.04774 0.92834 D50 -2.16857 -0.00459 -0.00290 -0.00921 -0.01210 -2.18067 D51 3.11765 0.00148 0.00112 -0.01439 -0.01333 3.10431 D52 -0.02700 0.00363 0.00277 0.01959 0.02230 -0.00470 D53 -1.10810 0.00180 0.00081 -0.00089 -0.00003 -1.10813 D54 2.03044 0.00395 0.00245 0.03309 0.03560 2.06605 D55 -0.93614 0.00365 0.00273 -0.04375 -0.04107 -0.97721 D56 1.17630 0.00219 0.00192 -0.05643 -0.05456 1.12173 D57 -3.03812 0.00134 0.00108 -0.05859 -0.05757 -3.09569 D58 -3.06316 -0.00037 -0.00062 -0.06483 -0.06547 -3.12863 D59 -0.95073 -0.00183 -0.00143 -0.07751 -0.07896 -1.02969 D60 1.11804 -0.00267 -0.00227 -0.07968 -0.08197 1.03607 D61 1.16255 -0.00084 -0.00058 -0.07271 -0.07322 1.08933 D62 -3.00820 -0.00230 -0.00139 -0.08539 -0.08671 -3.09491 D63 -0.93943 -0.00315 -0.00223 -0.08756 -0.08972 -1.02915 D64 2.67919 0.00634 0.00431 0.07146 0.07580 2.75500 D65 -0.40445 0.00545 0.00373 0.05484 0.05855 -0.34590 D66 -0.46552 0.00853 0.00596 0.10624 0.11222 -0.35330 D67 2.73402 0.00764 0.00538 0.08962 0.09497 2.82898 D68 -0.95721 -0.00015 -0.00025 0.01978 0.01952 -0.93769 D69 -3.10824 0.00025 0.00023 0.02787 0.02806 -3.08018 D70 1.17112 0.00047 0.00041 0.02904 0.02949 1.20061 D71 -2.12013 0.00160 0.00114 0.00911 0.01032 -2.10981 D72 2.08269 -0.00176 -0.00158 -0.00801 -0.00968 2.07301 D73 0.01574 -0.00100 -0.00047 -0.01323 -0.01362 0.00212 D74 0.96418 0.00263 0.00182 0.02576 0.02762 0.99180 D75 -1.11619 -0.00073 -0.00090 0.00864 0.00761 -1.10857 D76 3.10005 0.00003 0.00022 0.00342 0.00367 3.10372 D77 2.02882 -0.00311 -0.00231 -0.00094 -0.00327 2.02555 D78 -1.09864 -0.00287 -0.00198 -0.00127 -0.00327 -1.10190 D79 -2.17579 0.00244 0.00198 0.02065 0.02266 -2.15313 D80 0.97994 0.00268 0.00232 0.02031 0.02266 1.00260 D81 -0.12749 0.00192 0.00075 0.02798 0.02872 -0.09877 D82 3.02823 0.00217 0.00109 0.02765 0.02872 3.05696 D83 3.11640 -0.00018 -0.00024 0.00033 0.00008 3.11648 D84 -0.01120 0.00016 0.00021 -0.00017 0.00005 -0.01115 Item Value Threshold Converged? Maximum Force 0.065039 0.002500 NO RMS Force 0.012831 0.001667 NO Maximum Displacement 0.323180 0.010000 NO RMS Displacement 0.074404 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478153 0.000000 3 C 2.382285 1.489790 0.000000 4 O 2.896033 2.364463 1.226366 0.000000 5 O 3.305237 2.394382 1.294734 2.192456 0.000000 6 C 2.463492 1.543750 2.581087 3.711588 2.817001 7 C 3.862855 2.593567 3.230395 4.308095 3.195329 8 C 4.984519 3.913041 4.588212 5.727182 4.322761 9 O 5.627575 4.661057 5.551075 6.642278 5.450341 10 N 5.585271 4.587641 4.983629 6.168534 4.378259 11 C 6.840760 5.951249 6.374701 7.568730 5.701305 12 C 7.929342 6.887778 7.069478 8.195216 6.244599 13 O 8.175292 6.982059 7.118654 8.168441 6.360753 14 C 6.995656 6.385034 6.816234 8.032944 6.092660 15 S 6.150054 5.878248 6.590659 7.797812 6.127895 16 N 8.813115 7.850334 7.899389 9.011690 6.935705 17 C 9.756829 8.721414 8.562631 9.587957 7.497879 18 C 9.767434 8.832594 8.493558 9.465634 7.314594 19 O 9.659832 8.689065 8.152279 9.017528 6.920082 20 O 10.148391 9.362891 9.091380 10.101312 7.913537 21 H 1.020620 2.037010 2.544521 2.591280 3.657359 22 H 1.020171 2.037287 3.265426 3.797454 4.172276 23 H 2.118688 1.099627 2.089084 2.593046 3.135617 24 H 4.039412 3.223330 1.881185 2.308243 0.941155 25 H 2.612868 2.153354 3.481402 4.505517 3.874867 26 H 2.736760 2.166447 2.816072 4.010716 2.669790 27 H 4.123515 2.831146 3.594924 4.481733 3.850044 28 H 4.223013 2.831679 2.923357 3.944274 2.602825 29 H 5.346213 4.340286 4.467367 5.635640 3.670310 30 H 7.187035 6.318900 6.936085 8.124716 6.420542 31 H 6.955665 6.371610 6.587339 7.770705 5.715724 32 H 8.047085 7.459626 7.909991 9.126252 7.171715 33 H 8.950493 8.121671 8.239396 9.386667 7.281475 34 H 10.763971 9.739062 9.633123 10.669180 8.585012 35 H 9.703112 8.552596 8.323645 9.285151 7.285317 36 H 10.289525 9.574550 9.201396 10.160913 7.983273 37 H 6.600245 6.248113 7.147581 8.352240 6.826065 6 7 8 9 10 6 C 0.000000 7 C 1.547521 0.000000 8 C 2.526370 1.489611 0.000000 9 O 3.292756 2.369930 1.231152 0.000000 10 N 3.202087 2.415084 1.344253 2.256300 0.000000 11 C 4.502806 3.783757 2.467880 2.839511 1.427660 12 C 5.568069 4.599115 3.431076 3.839461 2.379664 13 O 5.766633 4.538250 3.494675 3.816930 2.786848 14 C 4.942957 4.681949 3.526481 3.924290 2.457727 15 S 4.454937 4.695706 3.744228 3.977477 3.180671 16 N 6.567502 5.744263 4.649919 5.119717 3.449148 17 C 7.570812 6.669839 5.739969 6.290520 4.565859 18 C 7.807086 7.113811 6.375293 7.117909 5.104048 19 O 7.843178 7.159619 6.656111 7.531296 5.449363 20 O 8.282921 7.771313 6.959104 7.662355 5.628959 21 H 3.342054 4.603977 5.843628 6.485099 6.477414 22 H 2.629451 4.026730 5.002862 5.437282 5.740989 23 H 2.152653 2.752297 4.148776 4.711832 5.053685 24 H 3.754928 4.010209 5.102952 6.258588 5.047273 25 H 1.096145 2.152279 2.749633 3.128058 3.602863 26 H 1.095171 2.189399 2.769000 3.684464 2.977997 27 H 2.171006 1.093519 2.108781 2.509864 3.280962 28 H 2.185332 1.096744 2.126272 3.174626 2.590488 29 H 3.133818 2.515453 2.003166 3.117691 0.987527 30 H 4.817724 4.040815 2.566182 2.422075 2.059272 31 H 5.062683 4.906955 3.988417 4.641468 2.764686 32 H 5.995987 5.677982 4.417146 4.620668 3.392455 33 H 6.787158 6.148816 5.001485 5.427988 3.758516 34 H 8.536436 7.609870 6.578413 6.991214 5.441579 35 H 7.491870 6.436716 5.623896 6.191369 4.587429 36 H 8.589159 8.194889 7.502115 8.290052 6.166776 37 H 4.748427 4.774514 3.615774 3.413697 3.368840 11 12 13 14 15 11 C 0.000000 12 C 1.511403 0.000000 13 O 2.367062 1.228842 0.000000 14 C 1.557191 2.594725 3.724023 0.000000 15 S 2.859192 4.242030 5.224762 1.823633 0.000000 16 N 2.471372 1.346874 2.245456 2.855148 4.674660 17 C 3.809332 2.478208 2.858119 4.215875 6.031219 18 C 4.539684 3.487775 4.027424 4.592540 6.304626 19 O 5.185000 4.163466 4.503002 5.350018 6.968625 20 O 4.905595 4.106108 4.896980 4.545076 6.151987 21 H 7.775959 8.801108 8.980239 7.975427 7.165552 22 H 6.918938 8.118012 8.374681 7.062906 6.036750 23 H 6.428628 7.311871 7.244752 7.049539 6.583213 24 H 6.318324 6.695441 6.769184 6.704694 6.874646 25 H 4.727089 5.960294 6.203098 5.083693 4.281211 26 H 4.172275 5.273301 5.678018 4.320596 3.805878 27 H 4.545899 5.287245 5.029505 5.574716 5.536442 28 H 3.988934 4.498490 4.337742 4.937905 5.245105 29 H 2.067714 2.687474 3.120205 2.755987 3.529163 30 H 1.094697 2.102663 2.665622 2.150024 3.045298 31 H 2.196413 2.862391 4.015082 1.094525 2.371811 32 H 2.183795 2.849347 4.017821 1.095421 2.392890 33 H 2.618494 2.007961 3.097205 2.446626 4.235161 34 H 4.505585 3.176284 3.498061 4.832500 6.649632 35 H 4.066097 2.613005 2.508765 4.797408 6.572890 36 H 5.573754 4.883447 5.675478 5.094538 6.567871 37 H 2.889496 4.307761 5.135595 2.364389 1.354064 16 17 18 19 20 16 N 0.000000 17 C 1.432067 0.000000 18 C 2.389458 1.488612 0.000000 19 O 3.323241 2.385350 1.223815 0.000000 20 O 2.857115 2.356875 1.296146 2.200961 0.000000 21 H 9.686990 10.566909 10.537348 10.343773 10.958606 22 H 9.064249 10.108612 10.226847 10.223555 10.573284 23 H 8.381701 9.239074 9.475912 9.328266 10.095450 24 H 7.281021 7.681071 7.371974 6.829421 8.009156 25 H 7.005687 8.132831 8.468214 8.626997 8.865971 26 H 6.103921 7.112479 7.195047 7.249405 7.551362 27 H 6.519626 7.415675 7.976588 8.011426 8.702191 28 H 5.548103 6.275140 6.611706 6.495628 7.377436 29 H 3.514236 4.446419 4.721207 4.891335 5.276825 30 H 3.134662 4.480855 5.406347 6.127764 5.748261 31 H 2.803931 3.955076 3.982373 4.634938 3.856121 32 H 2.792886 4.136048 4.609803 5.556115 4.380497 33 H 0.987026 2.064011 2.644282 3.715010 2.635207 34 H 2.079473 1.098584 2.123788 3.105011 2.636584 35 H 2.083931 1.090277 2.118614 2.518482 3.260349 36 H 3.704982 3.198125 1.885057 2.327233 0.940969 37 H 4.945491 6.372089 6.926483 7.674742 6.869961 21 22 23 24 25 21 H 0.000000 22 H 1.636549 0.000000 23 H 2.359421 2.374091 0.000000 24 H 4.229478 4.968426 3.867480 0.000000 25 H 3.534508 2.338772 2.510415 4.814328 0.000000 26 H 3.677409 3.038226 3.057382 3.572233 1.757803 27 H 4.732400 4.158850 2.544249 4.617986 2.478443 28 H 4.848519 4.615702 3.051141 3.264398 3.068035 29 H 6.190977 5.670398 4.934696 4.252256 3.782977 30 H 8.134778 7.119834 6.668553 7.106029 4.826450 31 H 7.895710 7.164978 7.144136 6.220813 5.383981 32 H 9.036549 8.067086 8.097814 7.758762 6.063405 33 H 9.863537 9.162271 8.730778 7.664172 7.144009 34 H 11.595836 11.071557 10.235331 8.779024 9.032498 35 H 10.457938 10.086533 8.973954 7.419264 8.117096 36 H 11.062769 10.773691 10.365694 8.000873 9.219556 37 H 7.616733 6.323309 6.765215 7.634114 4.360805 26 27 28 29 30 26 H 0.000000 27 H 3.082817 0.000000 28 H 2.573783 1.752169 0.000000 29 H 2.720727 3.517351 2.344808 0.000000 30 H 4.662079 4.604408 4.453796 2.935919 0.000000 31 H 4.281245 5.903435 4.967507 2.661599 3.067784 32 H 5.397882 6.510871 5.944858 3.758105 2.467560 33 H 6.215343 6.985348 6.056908 3.843420 3.245239 34 H 8.089068 8.312762 7.274431 5.432171 5.006846 35 H 7.157971 7.084074 5.937792 4.449909 4.698159 36 H 7.790271 9.166959 7.749544 5.698726 6.479354 37 H 4.385339 5.411031 5.490769 4.030547 2.562392 31 32 33 34 35 31 H 0.000000 32 H 1.765978 0.000000 33 H 2.365984 2.124179 0.000000 34 H 4.679296 4.517166 2.456883 0.000000 35 H 4.590853 4.870964 2.948583 1.766269 0.000000 36 H 4.266531 5.007779 3.458673 3.518246 3.992371 37 H 3.285476 2.654935 4.589647 6.883000 6.840345 36 37 36 H 0.000000 37 H 7.417489 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.189360 -0.058308 -1.131994 2 6 0 -4.334410 0.370178 -0.004876 3 6 0 -4.139080 1.840147 -0.148094 4 8 0 -5.082334 2.613188 -0.019045 5 8 0 -2.957054 2.279403 -0.441700 6 6 0 -3.057735 -0.497307 0.022236 7 6 0 -2.184904 -0.296457 1.284238 8 6 0 -0.964251 -1.150207 1.276665 9 8 0 -0.948352 -2.234775 1.859068 10 7 0 0.089677 -0.695226 0.577205 11 6 0 1.342652 -1.362627 0.426072 12 6 0 2.404842 -0.525308 1.100601 13 8 0 2.243617 -0.182519 2.269598 14 6 0 1.609523 -1.704664 -1.069465 15 16 0 0.314604 -2.697222 -1.884112 16 7 0 3.488927 -0.137643 0.401642 17 6 0 4.336900 0.975598 0.705700 18 6 0 4.349046 1.927017 -0.439123 19 8 0 3.917291 3.069233 -0.357558 20 8 0 4.836162 1.460680 -1.546031 21 1 0 -6.066439 0.460289 -1.073222 22 1 0 -5.421779 -1.041752 -0.992104 23 1 0 -4.867747 0.215270 0.944194 24 1 0 -2.908865 3.216953 -0.508416 25 1 0 -3.360420 -1.550300 -0.011272 26 1 0 -2.475224 -0.308723 -0.885793 27 1 0 -2.772283 -0.539627 2.173978 28 1 0 -1.897589 0.757220 1.384551 29 1 0 -0.000386 0.181874 0.132464 30 1 0 1.303434 -2.311674 0.970254 31 1 0 1.707298 -0.790149 -1.662835 32 1 0 2.551582 -2.256658 -1.157645 33 1 0 3.713640 -0.639700 -0.417909 34 1 0 5.359354 0.623098 0.898616 35 1 0 3.990807 1.489741 1.602685 36 1 0 4.813600 2.072948 -2.260203 37 1 0 0.322496 -3.684928 -0.957903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3753227 0.1384765 0.1217935 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1731.0053528259 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.08810799 A.U. after 13 cycles Convg = 0.4882D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.048039074 RMS 0.008742034 Step number 3 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00240 0.00274 0.00745 Eigenvalues --- 0.01283 0.01383 0.01438 0.01467 0.01648 Eigenvalues --- 0.01763 0.02019 0.02056 0.02087 0.02096 Eigenvalues --- 0.02196 0.02277 0.02839 0.02999 0.03292 Eigenvalues --- 0.03973 0.03977 0.04240 0.04260 0.04393 Eigenvalues --- 0.04416 0.04730 0.04765 0.05101 0.05169 Eigenvalues --- 0.05444 0.05521 0.05966 0.07054 0.07145 Eigenvalues --- 0.07263 0.08497 0.09667 0.09939 0.11775 Eigenvalues --- 0.12346 0.12987 0.13154 0.14026 0.15538 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16129 0.17661 0.18197 0.18655 0.18858 Eigenvalues --- 0.21102 0.21929 0.21953 0.21992 0.22002 Eigenvalues --- 0.22090 0.24439 0.24927 0.24990 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25059 0.25535 Eigenvalues --- 0.26463 0.27025 0.27254 0.27311 0.34192 Eigenvalues --- 0.34210 0.34250 0.34306 0.34320 0.34332 Eigenvalues --- 0.34488 0.34500 0.34547 0.34616 0.35543 Eigenvalues --- 0.36682 0.37486 0.38412 0.38669 0.43897 Eigenvalues --- 0.43913 0.45254 0.46759 0.60918 0.62148 Eigenvalues --- 0.64391 0.67520 0.72506 0.76650 0.84881 Eigenvalues --- 0.92247 0.92395 0.93381 0.94027 1.00717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.44468 -1.16702 -0.27766 Cosine: 0.976 > 0.840 Length: 0.965 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.14393368 RMS(Int)= 0.00587643 Iteration 2 RMS(Cart)= 0.01567979 RMS(Int)= 0.00023630 Iteration 3 RMS(Cart)= 0.00014322 RMS(Int)= 0.00022780 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022780 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79330 0.00079 0.00529 -0.00843 -0.00314 2.79017 R2 1.92869 -0.00085 -0.00178 0.00020 -0.00157 1.92712 R3 1.92784 -0.00098 -0.00225 0.00064 -0.00161 1.92623 R4 2.81529 0.01754 0.03407 0.01093 0.04500 2.86030 R5 2.91727 -0.00519 -0.01391 -0.00438 -0.01830 2.89897 R6 2.07799 0.00262 0.00519 0.00232 0.00751 2.08550 R7 2.31750 -0.00739 -0.00595 -0.01082 -0.01676 2.30073 R8 2.44669 0.04672 0.04988 0.00758 0.05746 2.50415 R9 1.77853 0.03344 0.04130 0.00105 0.04235 1.82088 R10 2.92439 -0.00283 -0.00709 -0.00345 -0.01054 2.91385 R11 2.07141 0.00050 0.00105 0.00073 0.00178 2.07319 R12 2.06957 -0.00009 0.00051 -0.00189 -0.00138 2.06819 R13 2.81496 0.01765 0.03471 0.00411 0.03881 2.85377 R14 2.06645 -0.00004 -0.00023 0.00116 0.00093 2.06738 R15 2.07255 0.00120 0.00252 -0.00177 0.00075 2.07329 R16 2.32654 -0.00211 0.00043 -0.00790 -0.00748 2.31906 R17 2.54027 0.02366 0.03247 0.00241 0.03488 2.57515 R18 2.69789 0.01066 0.01955 -0.00114 0.01841 2.71629 R19 1.86616 0.02345 0.03538 -0.00467 0.03071 1.89687 R20 2.85614 0.02179 0.04576 0.00585 0.05161 2.90775 R21 2.94266 -0.00307 -0.00392 -0.01662 -0.02055 2.92212 R22 2.06868 0.00020 -0.00107 0.00234 0.00127 2.06995 R23 2.32217 -0.00471 -0.00374 -0.00692 -0.01065 2.31152 R24 2.54522 0.02406 0.03581 -0.00394 0.03187 2.57709 R25 3.44617 0.00545 0.01672 -0.00053 0.01619 3.46236 R26 2.06835 0.00078 0.00122 0.00052 0.00175 2.07010 R27 2.07005 0.00103 0.00261 -0.00086 0.00175 2.07180 R28 2.55881 -0.00188 -0.00557 -0.00055 -0.00611 2.55270 R29 2.70621 0.01605 0.02939 -0.00234 0.02705 2.73327 R30 1.86521 0.02324 0.03531 -0.00606 0.02925 1.89446 R31 2.81307 0.01878 0.03634 0.00579 0.04212 2.85519 R32 2.07602 0.00167 0.00491 -0.00460 0.00032 2.07634 R33 2.06033 -0.00139 -0.00412 0.00222 -0.00191 2.05842 R34 2.31267 -0.00932 -0.00705 -0.01224 -0.01929 2.29339 R35 2.44936 0.04804 0.05092 0.00881 0.05973 2.50909 R36 1.77817 0.03366 0.04139 0.00076 0.04216 1.82033 A1 1.88162 0.00075 0.00383 0.00445 0.00821 1.88983 A2 1.88247 0.00134 0.00408 0.00624 0.01027 1.89274 A3 1.86100 -0.00034 0.00217 0.00037 0.00241 1.86342 A4 1.86351 -0.00234 -0.01996 -0.00172 -0.02164 1.84187 A5 1.90586 0.00057 -0.00050 0.00615 0.00468 1.91054 A6 1.91426 0.00341 0.04258 -0.00045 0.04158 1.95584 A7 2.03501 -0.00008 -0.00508 -0.01164 -0.01698 2.01803 A8 1.86039 -0.00163 -0.02235 0.00149 -0.02024 1.84015 A9 1.88261 0.00034 0.00971 0.00630 0.01497 1.89758 A10 2.10715 0.00244 0.01452 0.01248 0.02654 2.13369 A11 2.06718 -0.01510 -0.04221 -0.00298 -0.04565 2.02153 A12 2.10854 0.01265 0.02739 -0.00769 0.01924 2.12777 A13 1.98317 -0.01971 -0.09368 -0.01998 -0.11366 1.86951 A14 1.99087 -0.00239 -0.00533 -0.00697 -0.01232 1.97856 A15 1.88695 0.00038 -0.00405 0.00698 0.00297 1.88992 A16 1.90556 0.00048 0.00131 -0.00345 -0.00218 1.90338 A17 1.88111 0.00105 0.00091 0.01167 0.01256 1.89367 A18 1.93243 0.00104 0.00742 -0.00735 -0.00000 1.93243 A19 1.86183 -0.00045 -0.00024 0.00019 -0.00007 1.86177 A20 1.96454 -0.00145 -0.00612 -0.00715 -0.01339 1.95115 A21 1.90891 0.00210 0.00851 0.00081 0.00888 1.91778 A22 1.92521 -0.00163 -0.00469 0.00318 -0.00153 1.92367 A23 1.89320 -0.00245 -0.02351 0.00015 -0.02336 1.86984 A24 1.91391 0.00250 0.01217 -0.00298 0.00927 1.92318 A25 1.85453 0.00106 0.01462 0.00677 0.02145 1.87598 A26 2.10956 0.00747 0.02595 -0.00187 0.02401 2.13357 A27 2.03882 -0.00790 -0.02523 -0.00034 -0.02564 2.01318 A28 2.13434 0.00041 -0.00112 0.00301 0.00182 2.13616 A29 2.19562 -0.01183 -0.03576 -0.01747 -0.05331 2.14231 A30 2.05268 0.00610 0.01869 0.00369 0.02230 2.07498 A31 2.03484 0.00572 0.01702 0.01364 0.03059 2.06543 A32 1.88658 0.00110 0.00662 0.00069 0.00683 1.89341 A33 1.93346 0.00523 0.02740 -0.00153 0.02586 1.95932 A34 1.89781 -0.00584 -0.04560 -0.01760 -0.06316 1.83465 A35 2.01514 -0.00420 -0.00783 0.00875 0.00035 2.01549 A36 1.85836 0.00142 0.00279 0.00017 0.00258 1.86093 A37 1.86831 0.00179 0.01214 0.00779 0.02052 1.88882 A38 2.07933 0.00253 0.01034 0.00431 0.01432 2.09365 A39 2.08692 -0.00790 -0.02221 -0.00313 -0.02567 2.06126 A40 2.11646 0.00535 0.01143 0.00072 0.01182 2.12828 A41 2.01184 -0.00111 0.00017 -0.00937 -0.00930 2.00254 A42 1.93098 0.00093 -0.00101 0.00450 0.00330 1.93428 A43 1.91281 -0.00030 0.00033 0.00401 0.00429 1.91710 A44 1.85044 -0.00102 -0.00961 -0.01160 -0.02129 1.82916 A45 1.87595 0.00186 0.01245 0.00638 0.01886 1.89481 A46 1.87609 -0.00031 -0.00235 0.00682 0.00454 1.88063 A47 1.65822 0.00548 0.02320 -0.00460 0.01859 1.67681 A48 2.20206 -0.01241 -0.03767 -0.01881 -0.05686 2.14520 A49 2.05753 0.00792 0.02522 0.01238 0.03721 2.09474 A50 2.02295 0.00452 0.01308 0.00755 0.02025 2.04320 A51 1.91600 0.00478 0.01244 -0.00283 0.00936 1.92536 A52 1.91660 0.00096 0.01414 -0.00076 0.01325 1.92985 A53 1.93189 -0.00457 -0.02614 -0.00872 -0.03479 1.89710 A54 1.90978 -0.00165 0.00362 -0.00581 -0.00253 1.90725 A55 1.91124 -0.00103 -0.01195 0.00991 -0.00214 1.90910 A56 1.87788 0.00142 0.00829 0.00842 0.01692 1.89480 A57 2.14407 0.00578 0.02244 0.01404 0.03648 2.18054 A58 2.01516 -0.01688 -0.05104 -0.00259 -0.05363 1.96154 A59 2.12387 0.01109 0.02860 -0.01142 0.01718 2.14105 A60 1.98783 -0.01793 -0.08738 -0.01654 -0.10392 1.88390 D1 -1.02731 0.00068 0.01855 0.01264 0.03154 -0.99576 D2 3.04149 0.00196 0.03878 0.02425 0.06338 3.10487 D3 0.98193 -0.00078 0.00361 0.01324 0.01626 0.99819 D4 -3.03073 0.00002 0.01209 0.00683 0.01921 -3.01152 D5 1.03806 0.00131 0.03233 0.01844 0.05105 1.08911 D6 -1.02149 -0.00144 -0.00284 0.00744 0.00392 -1.01757 D7 1.15908 0.00079 -0.00329 0.01889 0.01559 1.17467 D8 -1.95562 0.00066 0.02494 -0.05727 -0.03245 -1.98807 D9 -2.98882 -0.00036 -0.02355 0.01773 -0.00566 -2.99448 D10 0.17966 -0.00049 0.00469 -0.05844 -0.05370 0.12596 D11 -0.88610 -0.00120 -0.03151 0.01952 -0.01197 -0.89808 D12 2.28238 -0.00133 -0.00328 -0.05664 -0.06001 2.22237 D13 -2.98382 -0.00247 0.03253 -0.12893 -0.09645 -3.08028 D14 -0.89175 -0.00240 0.02740 -0.11368 -0.08633 -0.97808 D15 1.12736 -0.00247 0.02562 -0.11149 -0.08595 1.04140 D16 1.18634 0.00023 0.06327 -0.12329 -0.06003 1.12631 D17 -3.00478 0.00031 0.05813 -0.10804 -0.04991 -3.05468 D18 -0.98567 0.00024 0.05635 -0.10585 -0.04953 -1.03520 D19 -0.90451 0.00214 0.08826 -0.12236 -0.03402 -0.93854 D20 1.18756 0.00221 0.08313 -0.10711 -0.02390 1.16366 D21 -3.07652 0.00214 0.08135 -0.10492 -0.02352 -3.10004 D22 -3.13304 -0.00093 -0.02493 0.02482 -0.00028 -3.13332 D23 0.03547 -0.00089 0.00329 -0.05173 -0.04826 -0.01279 D24 3.14003 -0.00123 -0.02336 0.00484 -0.01859 3.12144 D25 1.03432 0.00137 0.00459 0.00876 0.01342 1.04774 D26 -0.99934 -0.00020 -0.01538 -0.00176 -0.01717 -1.01651 D27 1.04468 -0.00094 -0.01550 -0.00778 -0.02331 1.02138 D28 -1.06103 0.00166 0.01246 -0.00385 0.00870 -1.05233 D29 -3.09469 0.00008 -0.00752 -0.01437 -0.02189 -3.11658 D30 -0.98558 -0.00157 -0.01975 -0.01078 -0.03059 -1.01618 D31 -3.09130 0.00102 0.00820 -0.00685 0.00142 -3.08988 D32 1.15823 -0.00055 -0.01177 -0.01738 -0.02917 1.12905 D33 -1.67428 -0.00005 0.01724 -0.00858 0.00850 -1.66579 D34 1.43537 -0.00046 -0.00344 0.01923 0.01552 1.45089 D35 0.44042 -0.00002 0.00744 -0.01204 -0.00428 0.43614 D36 -2.73311 -0.00043 -0.01324 0.01577 0.00274 -2.73037 D37 2.45877 0.00123 0.01862 -0.00550 0.01312 2.47189 D38 -0.71476 0.00082 -0.00206 0.02231 0.02014 -0.69462 D39 -3.12619 -0.00083 -0.00789 -0.02374 -0.03169 3.12531 D40 0.02597 -0.00036 -0.00114 -0.00789 -0.00914 0.01683 D41 -0.01702 -0.00111 -0.02873 0.00440 -0.02422 -0.04124 D42 3.13513 -0.00064 -0.02198 0.02025 -0.00167 3.13346 D43 -2.00541 -0.00049 -0.00230 -0.01405 -0.01632 -2.02173 D44 2.05387 0.00041 -0.01561 -0.02467 -0.04083 2.01304 D45 0.00532 -0.00128 -0.01964 -0.02264 -0.04171 -0.03639 D46 1.12571 -0.00096 -0.00899 -0.02980 -0.03879 1.08692 D47 -1.09819 -0.00005 -0.02230 -0.04042 -0.06331 -1.16150 D48 3.13645 -0.00174 -0.02633 -0.03840 -0.06419 3.07226 D49 0.92834 -0.00373 -0.04801 0.01585 -0.03214 0.89620 D50 -2.18067 -0.00334 -0.01303 -0.04996 -0.06300 -2.24367 D51 3.10431 0.00103 -0.01224 0.02074 0.00838 3.11270 D52 -0.00470 0.00142 0.02275 -0.04508 -0.02248 -0.02717 D53 -1.10813 0.00178 0.00036 0.03588 0.03639 -1.07174 D54 2.06605 0.00217 0.03535 -0.02993 0.00553 2.07157 D55 -0.97721 0.00276 -0.03806 0.15050 0.11238 -0.86484 D56 1.12173 0.00134 -0.05139 0.13204 0.08059 1.20232 D57 -3.09569 0.00134 -0.05469 0.14565 0.09091 -3.00478 D58 -3.12863 0.00022 -0.06310 0.14413 0.08096 -3.04767 D59 -1.02969 -0.00120 -0.07643 0.12566 0.04917 -0.98052 D60 1.03607 -0.00121 -0.07973 0.13927 0.05949 1.09557 D61 1.08933 -0.00030 -0.07051 0.13311 0.06271 1.15204 D62 -3.09491 -0.00172 -0.08384 0.11465 0.03092 -3.06399 D63 -1.02915 -0.00173 -0.08714 0.12826 0.04125 -0.98790 D64 2.75500 0.00582 0.07481 0.13823 0.21321 2.96820 D65 -0.34590 0.00484 0.05798 0.10336 0.16114 -0.18476 D66 -0.35330 0.00629 0.11055 0.07092 0.18167 -0.17163 D67 2.82898 0.00531 0.09372 0.03605 0.12961 2.95859 D68 -0.93769 -0.00001 0.01860 0.03784 0.05654 -0.88115 D69 -3.08018 0.00028 0.02703 0.04677 0.07358 -3.00659 D70 1.20061 0.00026 0.02849 0.04157 0.07016 1.27078 D71 -2.10981 0.00036 0.01046 -0.02811 -0.01744 -2.12725 D72 2.07301 -0.00120 -0.01006 -0.01868 -0.02883 2.04418 D73 0.00212 -0.00074 -0.01329 -0.02321 -0.03624 -0.03413 D74 0.99180 0.00141 0.02738 0.00627 0.03360 1.02540 D75 -1.10857 -0.00016 0.00686 0.01570 0.02222 -1.08636 D76 3.10372 0.00031 0.00363 0.01117 0.01480 3.11852 D77 2.02555 -0.00166 -0.00427 0.02907 0.02478 2.05033 D78 -1.10190 -0.00152 -0.00410 0.02622 0.02209 -1.07982 D79 -2.15313 0.00147 0.02270 0.02273 0.04547 -2.10766 D80 1.00260 0.00160 0.02287 0.01989 0.04278 1.04538 D81 -0.09877 0.00161 0.02792 0.03532 0.06324 -0.03553 D82 3.05696 0.00175 0.02808 0.03247 0.06055 3.11751 D83 3.11648 -0.00010 -0.00004 0.00129 0.00123 3.11772 D84 -0.01115 0.00008 0.00016 -0.00174 -0.00157 -0.01273 Item Value Threshold Converged? Maximum Force 0.048039 0.002500 NO RMS Force 0.008742 0.001667 NO Maximum Displacement 0.618634 0.010000 NO RMS Displacement 0.150940 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476493 0.000000 3 C 2.380726 1.513604 0.000000 4 O 2.915525 2.395841 1.217496 0.000000 5 O 3.317098 2.407171 1.325138 2.223510 0.000000 6 C 2.458257 1.534068 2.579291 3.712347 2.765608 7 C 3.851244 2.570412 3.169475 4.251872 3.027922 8 C 4.983787 3.904781 4.558500 5.696778 4.185363 9 O 5.657462 4.660448 5.527884 6.623018 5.317778 10 N 5.555791 4.578005 4.949604 6.125626 4.236411 11 C 6.831890 5.954269 6.365585 7.547606 5.598572 12 C 7.934103 6.914787 7.065675 8.173932 6.131219 13 O 8.163844 6.985388 7.059475 8.088928 6.165177 14 C 7.038109 6.448132 6.905919 8.111871 6.129882 15 S 6.102694 5.836203 6.582022 7.782346 6.085407 16 N 8.858596 7.938975 7.986096 9.083940 6.937868 17 C 9.936120 8.944824 8.804416 9.820056 7.667570 18 C 10.098642 9.206161 8.880083 9.834624 7.642391 19 O 10.166330 9.237631 8.718801 9.567874 7.433992 20 O 10.420712 9.680576 9.432547 10.428422 8.208255 21 H 1.019788 2.040720 2.524999 2.599863 3.664758 22 H 1.019319 2.042415 3.273708 3.818501 4.188604 23 H 2.149885 1.103600 2.097127 2.619832 3.127218 24 H 4.021322 3.218333 1.853643 2.255151 0.963568 25 H 2.649760 2.147788 3.492210 4.525350 3.839807 26 H 2.689659 2.155801 2.823764 4.009317 2.651199 27 H 4.150389 2.820700 3.539299 4.436565 3.690380 28 H 4.184789 2.813384 2.842774 3.865466 2.383188 29 H 5.303641 4.341381 4.438583 5.591986 3.535126 30 H 7.132288 6.241175 6.842884 8.019208 6.235615 31 H 7.076406 6.538394 6.790684 7.962443 5.879139 32 H 8.072776 7.499091 7.992977 9.200184 7.214780 33 H 8.952953 8.172343 8.295520 9.428260 7.265587 34 H 10.892849 9.912979 9.842762 10.876058 8.730425 35 H 9.882538 8.774005 8.565351 9.522131 7.447894 36 H 10.640196 9.960916 9.601685 10.542012 8.341797 37 H 6.344207 5.969445 6.911145 8.108034 6.564680 6 7 8 9 10 6 C 0.000000 7 C 1.541943 0.000000 8 C 2.527268 1.510150 0.000000 9 O 3.301837 2.400853 1.227195 0.000000 10 N 3.201884 2.428885 1.362712 2.270415 0.000000 11 C 4.512907 3.793338 2.458072 2.803354 1.437401 12 C 5.603819 4.635941 3.462550 3.851126 2.415825 13 O 5.789488 4.568246 3.543730 3.878938 2.822085 14 C 4.997926 4.722889 3.519186 3.853638 2.478145 15 S 4.411375 4.650893 3.674829 3.884028 3.135591 16 N 6.647107 5.828333 4.702774 5.123887 3.507484 17 C 7.762731 6.842669 5.849465 6.314183 4.690085 18 C 8.145698 7.400319 6.597353 7.258192 5.325393 19 O 8.338537 7.579056 6.988710 7.771792 5.765438 20 O 8.564689 8.005571 7.131205 7.759446 5.795939 21 H 3.339735 4.596061 5.848560 6.526790 6.446018 22 H 2.658642 4.074899 5.057413 5.529061 5.764261 23 H 2.158288 2.756159 4.160461 4.728932 5.069648 24 H 3.724690 3.875492 5.007328 6.159548 4.956549 25 H 1.097086 2.157469 2.744240 3.134374 3.601820 26 H 1.094439 2.183918 2.775131 3.695627 2.976098 27 H 2.172962 1.094010 2.109707 2.527724 3.287276 28 H 2.179592 1.097138 2.151266 3.206746 2.596165 29 H 3.146614 2.541076 2.046014 3.153247 1.003778 30 H 4.756404 3.959025 2.462100 2.288059 2.021686 31 H 5.207747 5.033866 4.051663 4.634205 2.826419 32 H 6.022963 5.688719 4.373704 4.488900 3.408426 33 H 6.831660 6.205378 5.033330 5.420253 3.793447 34 H 8.672607 7.735672 6.633553 6.948726 5.524296 35 H 7.672885 6.595910 5.707372 6.180631 4.684748 36 H 8.939328 8.471896 7.720144 8.440620 6.369578 37 H 4.478628 4.526165 3.372050 3.147568 3.231302 11 12 13 14 15 11 C 0.000000 12 C 1.538713 0.000000 13 O 2.396579 1.223205 0.000000 14 C 1.546318 2.608800 3.735229 0.000000 15 S 2.849417 4.260462 5.241610 1.832203 0.000000 16 N 2.490832 1.363738 2.262979 2.853024 4.678707 17 C 3.850419 2.468851 2.808893 4.275404 6.097069 18 C 4.686957 3.519436 3.964932 4.818796 6.542087 19 O 5.394142 4.216315 4.434880 5.657882 7.301993 20 O 5.015797 4.122194 4.848109 4.729638 6.354754 21 H 7.764138 8.800001 8.961738 8.015228 7.115194 22 H 6.955762 8.176891 8.435969 7.120541 6.000947 23 H 6.444399 7.359037 7.278598 7.109355 6.537662 24 H 6.270280 6.628599 6.599600 6.811099 6.893737 25 H 4.727094 5.991117 6.238225 5.103984 4.216322 26 H 4.198496 5.316919 5.697548 4.410044 3.790405 27 H 4.533575 5.305714 5.052244 5.583501 5.473332 28 H 3.998810 4.531917 4.348998 4.993653 5.202869 29 H 2.107972 2.734773 3.136726 2.840876 3.514557 30 H 1.095368 2.128810 2.688101 2.156433 3.081470 31 H 2.189883 2.853545 4.009643 1.095449 2.362747 32 H 2.178057 2.887985 4.044713 1.096348 2.416193 33 H 2.643481 2.057369 3.148829 2.427378 4.224785 34 H 4.503863 3.172593 3.489221 4.822970 6.649840 35 H 4.057590 2.539288 2.373723 4.818774 6.598123 36 H 5.728708 4.905848 5.604144 5.368657 6.877936 37 H 2.872644 4.353649 5.167429 2.388620 1.350829 16 17 18 19 20 16 N 0.000000 17 C 1.446382 0.000000 18 C 2.427396 1.510903 0.000000 19 O 3.377633 2.419871 1.213608 0.000000 20 O 2.849724 2.360912 1.327755 2.230596 0.000000 21 H 9.729595 10.748963 10.863487 10.848160 11.225075 22 H 9.144102 10.307276 10.574506 10.740509 10.855496 23 H 8.488191 9.469115 9.847727 9.870772 10.411785 24 H 7.346779 7.925227 7.768398 7.411493 8.381894 25 H 7.058959 8.279447 8.770061 9.081202 9.111661 26 H 6.192727 7.326397 7.562789 7.774250 7.861585 27 H 6.582689 7.552520 8.224612 8.389891 8.903753 28 H 5.650828 6.489667 6.919401 6.940299 7.628504 29 H 3.611109 4.646992 5.013824 5.292717 5.504579 30 H 3.159655 4.473785 5.515209 6.277893 5.852167 31 H 2.766105 4.036069 4.237659 5.000456 4.038264 32 H 2.824309 4.194013 4.851003 5.852444 4.607139 33 H 1.002504 2.101573 2.717179 3.795175 2.645514 34 H 2.101462 1.098752 2.141546 3.117509 2.639486 35 H 2.070881 1.089267 2.135829 2.567862 3.277301 36 H 3.707482 3.192343 1.865138 2.282075 0.963277 37 H 5.006627 6.451343 7.163487 7.969620 7.106368 21 22 23 24 25 21 H 0.000000 22 H 1.636669 0.000000 23 H 2.407993 2.416922 0.000000 24 H 4.186443 4.959494 3.834181 0.000000 25 H 3.577198 2.412757 2.509864 4.795791 0.000000 26 H 3.627475 3.015148 3.060401 3.584071 1.757928 27 H 4.771847 4.250270 2.557225 4.470106 2.489380 28 H 4.809444 4.636836 3.072347 3.082725 3.071362 29 H 6.140329 5.678062 4.965730 4.169860 3.796521 30 H 8.076205 7.119316 6.589003 6.970771 4.764356 31 H 8.013715 7.288615 7.311305 6.457948 5.484247 32 H 9.061512 8.097777 8.122630 7.881423 6.042410 33 H 9.861105 9.194803 8.800061 7.717077 7.163398 34 H 11.732567 11.211551 10.413784 9.012015 9.111971 35 H 10.645614 10.285057 9.202743 7.655891 8.247643 36 H 11.401630 11.135885 10.744106 8.429301 9.544933 37 H 7.360305 6.086076 6.471983 7.437216 4.057734 26 27 28 29 30 26 H 0.000000 27 H 3.083060 0.000000 28 H 2.556377 1.766879 0.000000 29 H 2.724315 3.540371 2.354846 0.000000 30 H 4.638355 4.486320 4.373026 2.932723 0.000000 31 H 4.453480 6.003513 5.113054 2.798816 3.073376 32 H 5.474127 6.475672 5.986386 3.852285 2.465104 33 H 6.266886 7.025523 6.127239 3.905781 3.316747 34 H 8.251021 8.399609 7.456635 5.599150 4.956564 35 H 7.360169 7.205306 6.153005 4.636188 4.610065 36 H 8.175149 9.410238 8.025396 5.952310 6.633684 37 H 4.170132 5.130084 5.267647 3.924614 2.599057 31 32 33 34 35 31 H 0.000000 32 H 1.770407 0.000000 33 H 2.251694 2.182725 0.000000 34 H 4.689351 4.497680 2.497525 0.000000 35 H 4.664861 4.873663 2.961987 1.776463 0.000000 36 H 4.546080 5.334440 3.496894 3.521006 3.987463 37 H 3.290969 2.731512 4.684804 6.915203 6.841648 36 37 36 H 0.000000 37 H 7.745669 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.244145 -0.045547 -1.192221 2 6 0 -4.427421 0.381269 -0.038608 3 6 0 -4.216329 1.869089 -0.219791 4 8 0 -5.129730 2.669764 -0.136625 5 8 0 -2.968648 2.251229 -0.450553 6 6 0 -3.150812 -0.466962 0.025727 7 6 0 -2.269488 -0.153442 1.251517 8 6 0 -1.038124 -1.026613 1.294752 9 8 0 -0.993713 -2.063980 1.948897 10 7 0 0.007822 -0.598224 0.533527 11 6 0 1.262574 -1.296800 0.472619 12 6 0 2.356533 -0.386705 1.057956 13 8 0 2.199402 0.128558 2.156157 14 6 0 1.551031 -1.861002 -0.937902 15 16 0 0.172737 -2.813786 -1.679168 16 7 0 3.483634 -0.179923 0.318587 17 6 0 4.479418 0.810563 0.664087 18 6 0 4.659854 1.791141 -0.471139 19 8 0 4.429316 2.980822 -0.405138 20 8 0 5.093877 1.205621 -1.580969 21 1 0 -6.102724 0.504711 -1.197342 22 1 0 -5.518416 -1.017118 -1.051379 23 1 0 -4.971236 0.275901 0.915905 24 1 0 -2.977428 3.210845 -0.537291 25 1 0 -3.441628 -1.523984 0.067298 26 1 0 -2.585700 -0.333047 -0.901911 27 1 0 -2.830847 -0.342111 2.171373 28 1 0 -1.982905 0.905606 1.251561 29 1 0 -0.088190 0.255105 0.013738 30 1 0 1.153862 -2.140085 1.163186 31 1 0 1.745568 -1.050870 -1.649131 32 1 0 2.441044 -2.500506 -0.908045 33 1 0 3.655420 -0.733414 -0.499430 34 1 0 5.442362 0.329437 0.884339 35 1 0 4.147005 1.344374 1.553497 36 1 0 5.165156 1.880828 -2.264283 37 1 0 -0.033758 -3.618584 -0.614085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3891476 0.1321422 0.1166647 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1721.3259762114 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.10956488 A.U. after 13 cycles Convg = 0.7905D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023240983 RMS 0.003456282 Step number 4 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00230 0.00254 0.00274 0.00745 Eigenvalues --- 0.01276 0.01388 0.01435 0.01451 0.01624 Eigenvalues --- 0.01763 0.02007 0.02061 0.02074 0.02133 Eigenvalues --- 0.02202 0.02288 0.02738 0.03001 0.03394 Eigenvalues --- 0.03973 0.03977 0.04186 0.04332 0.04351 Eigenvalues --- 0.04632 0.04645 0.04734 0.04987 0.05169 Eigenvalues --- 0.05444 0.05504 0.05965 0.07078 0.07165 Eigenvalues --- 0.07461 0.08382 0.09554 0.09985 0.11728 Eigenvalues --- 0.12265 0.12889 0.13193 0.13978 0.15846 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16016 Eigenvalues --- 0.16642 0.17516 0.18306 0.18599 0.18888 Eigenvalues --- 0.21185 0.21960 0.22001 0.22036 0.22054 Eigenvalues --- 0.22320 0.24277 0.24927 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25043 0.25271 0.25543 Eigenvalues --- 0.26697 0.27079 0.27250 0.27556 0.34191 Eigenvalues --- 0.34210 0.34250 0.34305 0.34313 0.34333 Eigenvalues --- 0.34474 0.34492 0.34549 0.34610 0.35494 Eigenvalues --- 0.36483 0.37339 0.38409 0.38733 0.43898 Eigenvalues --- 0.43913 0.45132 0.46654 0.60872 0.61685 Eigenvalues --- 0.63810 0.67470 0.71755 0.76651 0.84562 Eigenvalues --- 0.92247 0.92391 0.93378 0.94030 1.00494 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.584 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44014 -0.44014 Cosine: 0.986 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.16959669 RMS(Int)= 0.01161588 Iteration 2 RMS(Cart)= 0.03597402 RMS(Int)= 0.00038831 Iteration 3 RMS(Cart)= 0.00075370 RMS(Int)= 0.00017616 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017616 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79017 -0.00038 -0.00076 -0.00275 -0.00351 2.78666 R2 1.92712 -0.00020 -0.00038 -0.00014 -0.00052 1.92660 R3 1.92623 -0.00016 -0.00039 0.00005 -0.00034 1.92590 R4 2.86030 0.00857 0.01084 0.01500 0.02585 2.88614 R5 2.89897 0.00062 -0.00441 0.00318 -0.00123 2.89774 R6 2.08550 0.00062 0.00181 0.00102 0.00283 2.08833 R7 2.30073 -0.00342 -0.00404 -0.00450 -0.00854 2.29220 R8 2.50415 0.02234 0.01384 0.01808 0.03193 2.53607 R9 1.82088 0.01255 0.01021 0.01030 0.02050 1.84138 R10 2.91385 0.00097 -0.00254 0.00332 0.00078 2.91463 R11 2.07319 0.00016 0.00043 0.00036 0.00079 2.07398 R12 2.06819 0.00022 -0.00033 0.00015 -0.00018 2.06801 R13 2.85377 0.00647 0.00935 0.00887 0.01822 2.87199 R14 2.06738 0.00015 0.00022 0.00063 0.00085 2.06823 R15 2.07329 -0.00173 0.00018 -0.00487 -0.00469 2.06861 R16 2.31906 -0.00066 -0.00180 -0.00179 -0.00359 2.31547 R17 2.57515 0.00791 0.00841 0.00720 0.01561 2.59076 R18 2.71629 0.00554 0.00444 0.00695 0.01139 2.72768 R19 1.89687 0.00668 0.00740 0.00448 0.01188 1.90874 R20 2.90775 0.00639 0.01244 0.00825 0.02068 2.92843 R21 2.92212 0.00055 -0.00495 -0.00063 -0.00558 2.91653 R22 2.06995 0.00028 0.00031 0.00095 0.00126 2.07120 R23 2.31152 -0.00146 -0.00257 -0.00228 -0.00484 2.30668 R24 2.57709 0.00702 0.00768 0.00498 0.01266 2.58975 R25 3.46236 0.00243 0.00390 0.00472 0.00862 3.47098 R26 2.07010 0.00044 0.00042 0.00078 0.00120 2.07130 R27 2.07180 -0.00013 0.00042 -0.00083 -0.00041 2.07139 R28 2.55270 -0.00019 -0.00147 0.00024 -0.00124 2.55146 R29 2.73327 0.00566 0.00652 0.00559 0.01211 2.74537 R30 1.89446 0.00661 0.00705 0.00412 0.01117 1.90563 R31 2.85519 0.00615 0.01015 0.00821 0.01836 2.87355 R32 2.07634 0.00026 0.00008 -0.00101 -0.00093 2.07541 R33 2.05842 -0.00040 -0.00046 -0.00000 -0.00046 2.05795 R34 2.29339 -0.00359 -0.00465 -0.00474 -0.00938 2.28400 R35 2.50909 0.02324 0.01439 0.01902 0.03341 2.54251 R36 1.82033 0.01220 0.01016 0.00983 0.01999 1.84032 A1 1.88983 0.00046 0.00198 0.00300 0.00495 1.89478 A2 1.89274 0.00105 0.00247 0.00546 0.00791 1.90065 A3 1.86342 -0.00046 0.00058 -0.00107 -0.00056 1.86286 A4 1.84187 -0.00255 -0.00521 -0.00820 -0.01341 1.82846 A5 1.91054 -0.00037 0.00113 -0.00062 0.00040 1.91094 A6 1.95584 0.00137 0.01002 -0.00265 0.00725 1.96309 A7 2.01803 0.00351 -0.00409 0.01672 0.01261 2.03064 A8 1.84015 -0.00076 -0.00488 -0.00042 -0.00521 1.83494 A9 1.89758 -0.00109 0.00361 -0.00490 -0.00145 1.89613 A10 2.13369 -0.00079 0.00639 0.00107 0.00620 2.13988 A11 2.02153 -0.00079 -0.01100 0.00546 -0.00680 2.01472 A12 2.12777 0.00164 0.00464 -0.00463 -0.00125 2.12652 A13 1.86951 -0.00241 -0.02739 -0.00074 -0.02813 1.84138 A14 1.97856 0.00367 -0.00297 0.01496 0.01190 1.99045 A15 1.88992 -0.00122 0.00072 -0.01213 -0.01138 1.87854 A16 1.90338 -0.00156 -0.00052 0.00170 0.00095 1.90434 A17 1.89367 -0.00195 0.00303 -0.01568 -0.01258 1.88109 A18 1.93243 0.00028 -0.00000 0.01248 0.01235 1.94478 A19 1.86177 0.00057 -0.00002 -0.00310 -0.00308 1.85869 A20 1.95115 -0.00027 -0.00323 -0.00252 -0.00578 1.94536 A21 1.91778 0.00048 0.00214 0.00101 0.00302 1.92080 A22 1.92367 -0.00008 -0.00037 0.00337 0.00298 1.92665 A23 1.86984 -0.00080 -0.00563 -0.00407 -0.00971 1.86014 A24 1.92318 0.00025 0.00223 -0.00299 -0.00074 1.92244 A25 1.87598 0.00043 0.00517 0.00533 0.01048 1.88646 A26 2.13357 0.00278 0.00578 0.00477 0.01050 2.14407 A27 2.01318 -0.00249 -0.00618 -0.00425 -0.01048 2.00270 A28 2.13616 -0.00031 0.00044 -0.00094 -0.00054 2.13561 A29 2.14231 -0.00286 -0.01284 -0.00719 -0.02007 2.12224 A30 2.07498 0.00078 0.00537 -0.00124 0.00410 2.07909 A31 2.06543 0.00208 0.00737 0.00829 0.01562 2.08105 A32 1.89341 -0.00038 0.00164 -0.00014 0.00131 1.89472 A33 1.95932 0.00329 0.00623 0.01434 0.02054 1.97985 A34 1.83465 -0.00155 -0.01522 -0.00347 -0.01874 1.81591 A35 2.01549 -0.00185 0.00008 -0.00217 -0.00227 2.01322 A36 1.86093 0.00002 0.00062 -0.01166 -0.01115 1.84978 A37 1.88882 0.00031 0.00494 0.00155 0.00664 1.89546 A38 2.09365 0.00090 0.00345 0.00297 0.00638 2.10003 A39 2.06126 -0.00455 -0.00619 -0.01101 -0.01723 2.04403 A40 2.12828 0.00364 0.00285 0.00802 0.01083 2.13912 A41 2.00254 0.00131 -0.00224 0.00375 0.00149 2.00403 A42 1.93428 0.00052 0.00080 0.00603 0.00679 1.94107 A43 1.91710 -0.00091 0.00103 -0.00531 -0.00428 1.91282 A44 1.82916 -0.00086 -0.00513 -0.00228 -0.00743 1.82172 A45 1.89481 -0.00013 0.00454 -0.00267 0.00188 1.89669 A46 1.88063 0.00001 0.00109 0.00045 0.00156 1.88218 A47 1.67681 0.00152 0.00448 0.00113 0.00561 1.68242 A48 2.14520 -0.00315 -0.01370 -0.00833 -0.02228 2.12291 A49 2.09474 0.00175 0.00897 0.00383 0.01255 2.10729 A50 2.04320 0.00140 0.00488 0.00430 0.00894 2.05214 A51 1.92536 0.00220 0.00226 0.00339 0.00563 1.93099 A52 1.92985 -0.00007 0.00319 -0.00126 0.00194 1.93179 A53 1.89710 -0.00152 -0.00838 -0.00489 -0.01326 1.88383 A54 1.90725 -0.00096 -0.00061 -0.00450 -0.00514 1.90211 A55 1.90910 -0.00037 -0.00051 0.00232 0.00179 1.91090 A56 1.89480 0.00068 0.00408 0.00503 0.00914 1.90394 A57 2.18054 0.00205 0.00879 0.00802 0.01681 2.19735 A58 1.96154 -0.00523 -0.01292 -0.00849 -0.02141 1.94013 A59 2.14105 0.00318 0.00414 0.00049 0.00463 2.14567 A60 1.88390 -0.00253 -0.02504 -0.00226 -0.02730 1.85660 D1 -0.99576 0.00155 0.00760 0.00972 0.01740 -0.97836 D2 3.10487 -0.00088 0.01527 -0.00505 0.01029 3.11516 D3 0.99819 -0.00014 0.00392 0.00327 0.00710 1.00529 D4 -3.01152 0.00130 0.00463 0.00654 0.01121 -3.00032 D5 1.08911 -0.00114 0.01230 -0.00824 0.00410 1.09321 D6 -1.01757 -0.00040 0.00094 0.00008 0.00090 -1.01667 D7 1.17467 -0.00131 0.00376 -0.04603 -0.04227 1.13240 D8 -1.98807 0.00170 -0.00782 0.05442 0.04665 -1.94142 D9 -2.99448 -0.00148 -0.00136 -0.04251 -0.04390 -3.03838 D10 0.12596 0.00152 -0.01294 0.05794 0.04503 0.17099 D11 -0.89808 -0.00131 -0.00289 -0.03899 -0.04193 -0.94001 D12 2.22237 0.00170 -0.01446 0.06146 0.04700 2.26936 D13 -3.08028 0.00105 -0.02324 0.26982 0.24659 -2.83368 D14 -0.97808 0.00008 -0.02080 0.25114 0.23032 -0.74776 D15 1.04140 -0.00073 -0.02071 0.24179 0.22108 1.26248 D16 1.12631 0.00229 -0.01446 0.26971 0.25525 1.38156 D17 -3.05468 0.00132 -0.01203 0.25102 0.23899 -2.81570 D18 -1.03520 0.00051 -0.01193 0.24168 0.22974 -0.80546 D19 -0.93854 0.00181 -0.00820 0.26305 0.25487 -0.68367 D20 1.16366 0.00084 -0.00576 0.24436 0.23860 1.40225 D21 -3.10004 0.00002 -0.00567 0.23501 0.22935 -2.87069 D22 -3.13332 -0.00190 -0.00007 -0.05783 -0.05774 3.09213 D23 -0.01279 0.00106 -0.01163 0.04233 0.03054 0.01775 D24 3.12144 -0.00079 -0.00448 -0.01618 -0.02073 3.10072 D25 1.04774 0.00007 0.00323 -0.01016 -0.00696 1.04078 D26 -1.01651 -0.00071 -0.00414 -0.01937 -0.02358 -1.04010 D27 1.02138 -0.00024 -0.00562 0.00049 -0.00514 1.01623 D28 -1.05233 0.00061 0.00210 0.00650 0.00862 -1.04370 D29 -3.11658 -0.00017 -0.00527 -0.00271 -0.00800 -3.12458 D30 -1.01618 0.00007 -0.00737 0.00646 -0.00085 -1.01703 D31 -3.08988 0.00092 0.00034 0.01248 0.01291 -3.07696 D32 1.12905 0.00014 -0.00703 0.00327 -0.00371 1.12535 D33 -1.66579 0.00053 0.00205 0.01828 0.02030 -1.64549 D34 1.45089 -0.00022 0.00374 -0.00046 0.00321 1.45410 D35 0.43614 0.00045 -0.00103 0.01540 0.01445 0.45059 D36 -2.73037 -0.00030 0.00066 -0.00334 -0.00264 -2.73301 D37 2.47189 0.00064 0.00316 0.01786 0.02103 2.49292 D38 -0.69462 -0.00011 0.00485 -0.00089 0.00394 -0.69069 D39 3.12531 -0.00022 -0.00764 -0.00290 -0.01054 3.11477 D40 0.01683 -0.00010 -0.00220 0.00197 -0.00029 0.01654 D41 -0.04124 -0.00093 -0.00584 -0.02159 -0.02736 -0.06861 D42 3.13346 -0.00080 -0.00040 -0.01672 -0.01712 3.11635 D43 -2.02173 -0.00046 -0.00393 -0.02506 -0.02896 -2.05069 D44 2.01304 -0.00022 -0.00984 -0.03296 -0.04294 1.97010 D45 -0.03639 -0.00136 -0.01005 -0.04013 -0.05000 -0.08640 D46 1.08692 -0.00061 -0.00935 -0.03007 -0.03943 1.04749 D47 -1.16150 -0.00036 -0.01525 -0.03797 -0.05341 -1.21491 D48 3.07226 -0.00151 -0.01547 -0.04515 -0.06047 3.01179 D49 0.89620 -0.00243 -0.00774 -0.04625 -0.05395 0.84225 D50 -2.24367 -0.00169 -0.01518 -0.03548 -0.05063 -2.29430 D51 3.11270 0.00027 0.00202 -0.02864 -0.02668 3.08602 D52 -0.02717 0.00101 -0.00542 -0.01788 -0.02335 -0.05053 D53 -1.07174 -0.00048 0.00877 -0.03649 -0.02770 -1.09944 D54 2.07157 0.00027 0.00133 -0.02573 -0.02438 2.04719 D55 -0.86484 -0.00025 0.02708 -0.11545 -0.08838 -0.95322 D56 1.20232 -0.00008 0.01942 -0.11144 -0.09203 1.11029 D57 -3.00478 -0.00032 0.02191 -0.11050 -0.08861 -3.09339 D58 -3.04767 -0.00104 0.01951 -0.12591 -0.10645 3.12906 D59 -0.98052 -0.00088 0.01185 -0.12191 -0.11010 -1.09062 D60 1.09557 -0.00112 0.01434 -0.12097 -0.10668 0.98889 D61 1.15204 -0.00010 0.01511 -0.11069 -0.09553 1.05651 D62 -3.06399 0.00006 0.00745 -0.10669 -0.09919 3.12001 D63 -0.98790 -0.00017 0.00994 -0.10575 -0.09576 -1.08366 D64 2.96820 0.00267 0.05137 0.06558 0.11701 3.08521 D65 -0.18476 0.00207 0.03883 0.04442 0.08317 -0.10159 D66 -0.17163 0.00344 0.04377 0.07657 0.12042 -0.05122 D67 2.95859 0.00284 0.03123 0.05541 0.08658 3.04517 D68 -0.88115 0.00056 0.01362 0.05177 0.06542 -0.81572 D69 -3.00659 -0.00026 0.01773 0.04360 0.06129 -2.94531 D70 1.27078 0.00020 0.01691 0.04541 0.06233 1.33311 D71 -2.12725 -0.00027 -0.00420 -0.01638 -0.02052 -2.14777 D72 2.04418 -0.00048 -0.00695 -0.01215 -0.01908 2.02510 D73 -0.03413 -0.00033 -0.00873 -0.01453 -0.02320 -0.05733 D74 1.02540 0.00031 0.00810 0.00420 0.01226 1.03766 D75 -1.08636 0.00011 0.00535 0.00843 0.01370 -1.07265 D76 3.11852 0.00025 0.00357 0.00604 0.00957 3.12810 D77 2.05033 0.00004 0.00597 0.02980 0.03577 2.08610 D78 -1.07982 0.00005 0.00532 0.02753 0.03285 -1.04697 D79 -2.10766 0.00074 0.01096 0.02747 0.03843 -2.06924 D80 1.04538 0.00075 0.01031 0.02521 0.03551 1.08088 D81 -0.03553 0.00078 0.01524 0.03228 0.04753 0.01199 D82 3.11751 0.00079 0.01459 0.03002 0.04461 -3.12107 D83 3.11772 -0.00005 0.00030 0.00029 0.00057 3.11829 D84 -0.01273 -0.00004 -0.00038 -0.00198 -0.00234 -0.01507 Item Value Threshold Converged? Maximum Force 0.023241 0.002500 NO RMS Force 0.003456 0.001667 NO Maximum Displacement 1.108695 0.010000 NO RMS Displacement 0.198215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474636 0.000000 3 C 2.378017 1.527281 0.000000 4 O 2.894315 2.408413 1.212979 0.000000 5 O 3.301771 2.427809 1.342033 2.233821 0.000000 6 C 2.456566 1.533417 2.600520 3.730074 2.797624 7 C 3.832901 2.580216 3.345972 4.415085 3.354389 8 C 4.963156 3.916048 4.703252 5.838871 4.452898 9 O 5.563851 4.664252 5.672906 6.773704 5.577272 10 N 5.611060 4.590126 5.052314 6.224582 4.432735 11 C 6.886890 5.970152 6.461562 7.642669 5.768541 12 C 8.021234 6.944542 7.207618 8.319848 6.388884 13 O 8.210197 6.990988 7.211648 8.248995 6.480338 14 C 7.144903 6.487279 6.966570 8.168867 6.189493 15 S 6.300592 5.986278 6.721155 7.916243 6.175140 16 N 9.000927 7.998296 8.142579 9.247385 7.181959 17 C 10.165008 9.075710 9.069016 10.102227 8.050115 18 C 10.482572 9.441565 9.217649 10.187625 8.062093 19 O 10.692249 9.593740 9.193278 10.064980 8.004296 20 O 10.760659 9.861726 9.677028 10.684301 8.485213 21 H 1.019515 2.042346 2.512014 2.565760 3.641214 22 H 1.019141 2.046160 3.277763 3.803339 4.186282 23 H 2.154487 1.105098 2.105977 2.644696 3.161070 24 H 3.987854 3.235965 1.857316 2.244342 0.974418 25 H 2.540413 2.139030 3.485655 4.520660 3.822065 26 H 2.794850 2.155860 2.753888 3.944518 2.501473 27 H 4.057718 2.833072 3.771919 4.669992 4.087356 28 H 4.243016 2.837999 3.081007 4.084238 2.861278 29 H 5.418723 4.356958 4.523948 5.670277 3.706356 30 H 7.127614 6.237304 6.935188 8.111040 6.417930 31 H 7.147218 6.509587 6.767965 7.937249 5.833275 32 H 8.196552 7.554829 8.058139 9.260273 7.271355 33 H 9.079484 8.209075 8.394374 9.530131 7.409706 34 H 11.066126 10.003786 10.078518 11.133806 9.086417 35 H 10.101547 8.907060 8.868990 9.850331 7.910415 36 H 11.073316 10.204580 9.890254 10.841181 8.640587 37 H 6.483553 6.104739 7.057141 8.249022 6.695560 6 7 8 9 10 6 C 0.000000 7 C 1.542354 0.000000 8 C 2.530586 1.519793 0.000000 9 O 3.300884 2.414781 1.225293 0.000000 10 N 3.203019 2.435925 1.370972 2.275790 0.000000 11 C 4.519365 3.800744 2.456950 2.790923 1.443425 12 C 5.619949 4.659367 3.486336 3.880090 2.430803 13 O 5.787164 4.576838 3.573423 3.951178 2.820495 14 C 5.024173 4.745177 3.515434 3.805072 2.497513 15 S 4.545038 4.743427 3.698012 3.791799 3.212463 16 N 6.682458 5.875152 4.732132 5.134793 3.536474 17 C 7.854124 6.938076 5.908462 6.338075 4.752277 18 C 8.333503 7.581178 6.732790 7.351502 5.457278 19 O 8.632712 7.858136 7.206529 7.942490 5.968085 20 O 8.700210 8.137467 7.218676 7.802057 5.882756 21 H 3.340156 4.585646 5.836356 6.451672 6.497563 22 H 2.665217 3.984266 4.974734 5.357429 5.785213 23 H 2.157748 2.668165 4.111301 4.719529 4.998225 24 H 3.766219 4.239388 5.330792 6.482932 5.208574 25 H 1.097506 2.148742 2.730937 3.112391 3.593733 26 H 1.094343 2.193099 2.786360 3.695086 2.984501 27 H 2.175862 1.094462 2.111112 2.539524 3.291845 28 H 2.180263 1.094659 2.157342 3.219117 2.595825 29 H 3.148718 2.547926 2.060991 3.165131 1.010062 30 H 4.751900 3.937245 2.431824 2.250496 2.013101 31 H 5.159359 5.013500 4.016075 4.563572 2.813534 32 H 6.072279 5.720400 4.386900 4.476363 3.424610 33 H 6.847373 6.234871 5.045963 5.409759 3.810476 34 H 8.722118 7.791180 6.648576 6.920696 5.552540 35 H 7.762277 6.689234 5.761902 6.205341 4.736368 36 H 9.132158 8.651671 7.850683 8.524995 6.493734 37 H 4.611515 4.586788 3.368556 3.028753 3.276700 11 12 13 14 15 11 C 0.000000 12 C 1.549657 0.000000 13 O 2.408611 1.220642 0.000000 14 C 1.543364 2.613675 3.739028 0.000000 15 S 2.852334 4.275189 5.258989 1.836764 0.000000 16 N 2.493062 1.370435 2.273484 2.841168 4.674485 17 C 3.859748 2.465190 2.797734 4.281922 6.118281 18 C 4.757077 3.539577 3.942218 4.907739 6.691838 19 O 5.512591 4.260532 4.419961 5.800223 7.542988 20 O 5.050267 4.122334 4.822270 4.778910 6.456335 21 H 7.816669 8.884707 9.005941 8.116707 7.310611 22 H 6.981435 8.215638 8.415949 7.233116 6.223915 23 H 6.388962 7.280706 7.159508 7.101599 6.678726 24 H 6.500250 6.974556 7.026061 6.901865 6.990078 25 H 4.721013 5.998489 6.241434 5.105024 4.294332 26 H 4.215947 5.337805 5.691341 4.456679 3.980851 27 H 4.532906 5.328923 5.074771 5.587904 5.519501 28 H 4.001807 4.546606 4.329331 5.025950 5.325560 29 H 2.127870 2.746928 3.101358 2.901354 3.674824 30 H 1.096034 2.130302 2.702206 2.159272 3.041672 31 H 2.192644 2.908825 4.045634 1.096085 2.361122 32 H 2.172158 2.840024 4.010968 1.096131 2.421646 33 H 2.644675 2.075503 3.170276 2.405560 4.199048 34 H 4.480214 3.165489 3.500322 4.784579 6.589749 35 H 4.049966 2.511132 2.331218 4.812675 6.614043 36 H 5.796157 4.918573 5.575146 5.466570 7.059455 37 H 2.851308 4.321681 5.138722 2.397745 1.350175 16 17 18 19 20 16 N 0.000000 17 C 1.452789 0.000000 18 C 2.445424 1.520617 0.000000 19 O 3.410853 2.434833 1.208643 0.000000 20 O 2.838703 2.366342 1.345436 2.244861 0.000000 21 H 9.871431 10.984143 11.252921 11.385137 11.568959 22 H 9.245016 10.472190 10.908650 11.205461 11.168017 23 H 8.437610 9.460662 9.930531 10.052540 10.462017 24 H 7.676607 8.423377 8.287329 8.098130 8.729277 25 H 7.072240 8.337330 8.924832 9.339405 9.212913 26 H 6.234783 7.430172 7.764789 8.080556 8.011540 27 H 6.625308 7.638555 8.394715 8.659717 9.025075 28 H 5.707017 6.608495 7.123622 7.247843 7.785508 29 H 3.661116 4.749139 5.191842 5.548107 5.638047 30 H 3.147690 4.439085 5.544406 6.347568 5.860726 31 H 2.850858 4.171149 4.454065 5.262426 4.211318 32 H 2.711956 4.069673 4.791673 5.832321 4.516958 33 H 1.008415 2.117547 2.749731 3.838385 2.638931 34 H 2.108052 1.098260 2.145906 3.114413 2.648192 35 H 2.066638 1.089023 2.145475 2.593057 3.289223 36 H 3.707939 3.199601 1.870133 2.278628 0.973853 37 H 4.952149 6.389665 7.225173 8.109712 7.137648 21 22 23 24 25 21 H 0.000000 22 H 1.635968 0.000000 23 H 2.419714 2.428328 0.000000 24 H 4.135251 4.940036 3.868948 0.000000 25 H 3.498850 2.322849 2.597569 4.784443 0.000000 26 H 3.704582 3.171547 3.048261 3.447381 1.756172 27 H 4.699583 4.043401 2.487349 4.927266 2.478545 28 H 4.868107 4.612204 2.924409 3.609089 3.064600 29 H 6.243005 5.767438 4.868845 4.392080 3.793943 30 H 8.072092 7.074312 6.528925 7.216883 4.754306 31 H 8.077357 7.373933 7.228517 6.440112 5.403599 32 H 9.178680 8.235963 8.136547 7.964170 6.084857 33 H 9.984980 9.300700 8.747085 7.924531 7.155932 34 H 11.915446 11.314625 10.372638 9.490172 9.120659 35 H 10.874310 10.420392 9.180875 8.260617 8.303800 36 H 11.839161 11.549193 10.848623 8.786165 9.705790 37 H 7.500484 6.236320 6.609013 7.584133 4.168037 26 27 28 29 30 26 H 0.000000 27 H 3.091209 0.000000 28 H 2.566822 1.772002 0.000000 29 H 2.735601 3.546958 2.352868 0.000000 30 H 4.652913 4.448620 4.339340 2.935628 0.000000 31 H 4.412530 5.974875 5.118884 2.827352 3.080239 32 H 5.539397 6.493212 6.008539 3.887572 2.500317 33 H 6.289704 7.049418 6.167955 3.946403 3.320230 34 H 8.316643 8.442124 7.543343 5.674534 4.883112 35 H 7.459858 7.292323 6.270920 4.725005 4.548411 36 H 8.383825 9.579362 8.227843 6.123501 6.676058 37 H 4.356122 5.139617 5.334436 4.032359 2.530816 31 32 33 34 35 31 H 0.000000 32 H 1.771751 0.000000 33 H 2.324598 2.061219 0.000000 34 H 4.795151 4.329760 2.510358 0.000000 35 H 4.779863 4.744709 2.968093 1.781682 0.000000 36 H 4.759284 5.291296 3.507107 3.530328 3.999283 37 H 3.290412 2.772953 4.632280 6.769586 6.762509 36 37 36 H 0.000000 37 H 7.850996 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.436351 -0.153332 -0.841848 2 6 0 -4.475893 0.430250 0.112879 3 6 0 -4.357108 1.895534 -0.301152 4 8 0 -5.286473 2.671887 -0.231326 5 8 0 -3.174634 2.252096 -0.826193 6 6 0 -3.179217 -0.388164 0.098850 7 6 0 -2.276947 -0.157156 1.328240 8 6 0 -1.038760 -1.037253 1.282485 9 8 0 -0.977798 -2.127969 1.837432 10 7 0 -0.008567 -0.539652 0.527065 11 6 0 1.248537 -1.238983 0.408310 12 6 0 2.367229 -0.347213 1.003886 13 8 0 2.222509 0.174648 2.097817 14 6 0 1.519277 -1.778090 -1.012265 15 16 0 0.193590 -2.849969 -1.695882 16 7 0 3.498199 -0.176438 0.249011 17 6 0 4.578192 0.694111 0.680697 18 6 0 4.859298 1.759450 -0.367305 19 8 0 4.774516 2.954009 -0.204023 20 8 0 5.215376 1.204870 -1.540271 21 1 0 -6.300941 0.385524 -0.802750 22 1 0 -5.666560 -1.099666 -0.541673 23 1 0 -4.867957 0.453176 1.145837 24 1 0 -3.272954 3.188398 -1.077512 25 1 0 -3.456416 -1.449942 0.081383 26 1 0 -2.641779 -0.191952 -0.834021 27 1 0 -2.814911 -0.422354 2.243725 28 1 0 -1.988267 0.896521 1.396836 29 1 0 -0.119753 0.355776 0.073114 30 1 0 1.145090 -2.089887 1.091356 31 1 0 1.608587 -0.960251 -1.736535 32 1 0 2.461781 -2.337675 -1.019690 33 1 0 3.624634 -0.685249 -0.612399 34 1 0 5.495195 0.116168 0.857509 35 1 0 4.272979 1.171162 1.610878 36 1 0 5.356621 1.941987 -2.160834 37 1 0 0.038622 -3.617530 -0.595969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3936338 0.1256133 0.1112641 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1705.8639653454 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.11309489 A.U. after 14 cycles Convg = 0.3812D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010565759 RMS 0.001420986 Step number 5 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.48D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00232 0.00272 0.00393 0.00745 Eigenvalues --- 0.01227 0.01376 0.01422 0.01442 0.01599 Eigenvalues --- 0.01763 0.02033 0.02064 0.02067 0.02188 Eigenvalues --- 0.02274 0.02506 0.02632 0.03003 0.03565 Eigenvalues --- 0.03973 0.03976 0.04068 0.04328 0.04405 Eigenvalues --- 0.04567 0.04592 0.04733 0.04988 0.05175 Eigenvalues --- 0.05453 0.05491 0.05953 0.07150 0.07176 Eigenvalues --- 0.07582 0.08513 0.09526 0.10018 0.11749 Eigenvalues --- 0.12443 0.12844 0.13226 0.14007 0.15935 Eigenvalues --- 0.15992 0.15998 0.16002 0.16003 0.16019 Eigenvalues --- 0.16927 0.17989 0.18404 0.18894 0.19269 Eigenvalues --- 0.21552 0.21983 0.22007 0.22053 0.22089 Eigenvalues --- 0.22799 0.24203 0.24928 0.24984 0.24990 Eigenvalues --- 0.25000 0.25003 0.25104 0.25526 0.25771 Eigenvalues --- 0.26717 0.27115 0.27258 0.27810 0.34190 Eigenvalues --- 0.34212 0.34250 0.34301 0.34323 0.34332 Eigenvalues --- 0.34488 0.34544 0.34599 0.34717 0.35410 Eigenvalues --- 0.36359 0.37615 0.38364 0.38690 0.43897 Eigenvalues --- 0.43913 0.45068 0.46573 0.60575 0.61220 Eigenvalues --- 0.63498 0.67457 0.71275 0.76649 0.84047 Eigenvalues --- 0.92260 0.92390 0.93389 0.94033 1.00333 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.67089 0.52124 -0.15367 0.03220 -0.07067 Cosine: 0.845 > 0.670 Length: 0.906 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.11015497 RMS(Int)= 0.00349064 Iteration 2 RMS(Cart)= 0.00684716 RMS(Int)= 0.00008702 Iteration 3 RMS(Cart)= 0.00001546 RMS(Int)= 0.00008634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78666 -0.00042 0.00131 -0.00269 -0.00138 2.78527 R2 1.92660 -0.00018 -0.00036 -0.00005 -0.00041 1.92619 R3 1.92590 -0.00024 -0.00049 0.00004 -0.00046 1.92544 R4 2.88614 -0.00015 0.00414 0.00281 0.00695 2.89309 R5 2.89774 -0.00034 -0.00445 0.00443 -0.00002 2.89772 R6 2.08833 0.00022 0.00110 -0.00015 0.00095 2.08928 R7 2.29220 0.00046 0.00027 -0.00276 -0.00249 2.28971 R8 2.53607 0.00881 0.00849 0.00674 0.01523 2.55130 R9 1.84138 0.00227 0.00852 -0.00159 0.00693 1.84831 R10 2.91463 -0.00145 -0.00295 0.00058 -0.00237 2.91226 R11 2.07398 -0.00015 0.00017 -0.00026 -0.00009 2.07389 R12 2.06801 -0.00035 -0.00011 -0.00041 -0.00053 2.06748 R13 2.87199 0.00155 0.00601 0.00123 0.00723 2.87923 R14 2.06823 -0.00035 -0.00020 -0.00021 -0.00041 2.06782 R15 2.06861 0.00184 0.00217 -0.00069 0.00148 2.07009 R16 2.31547 -0.00015 0.00066 -0.00175 -0.00109 2.31438 R17 2.59076 0.00181 0.00657 -0.00093 0.00563 2.59639 R18 2.72768 0.00152 0.00266 0.00299 0.00566 2.73334 R19 1.90874 0.00056 0.00807 -0.00501 0.00306 1.91180 R20 2.92843 0.00229 0.00869 0.00037 0.00905 2.93748 R21 2.91653 -0.00073 -0.00215 0.00041 -0.00174 2.91480 R22 2.07120 0.00018 -0.00024 0.00074 0.00050 2.07170 R23 2.30668 0.00010 -0.00007 -0.00134 -0.00142 2.30526 R24 2.58975 0.00092 0.00768 -0.00360 0.00408 2.59382 R25 3.47098 0.00109 0.00200 0.00364 0.00564 3.47662 R26 2.07130 0.00001 0.00014 0.00016 0.00030 2.07160 R27 2.07139 -0.00028 0.00082 -0.00161 -0.00079 2.07059 R28 2.55146 0.00002 -0.00133 0.00126 -0.00007 2.55139 R29 2.74537 0.00145 0.00553 -0.00032 0.00521 2.75058 R30 1.90563 0.00031 0.00813 -0.00552 0.00261 1.90824 R31 2.87355 0.00093 0.00676 -0.00088 0.00589 2.87944 R32 2.07541 0.00016 0.00115 -0.00104 0.00011 2.07552 R33 2.05795 -0.00017 -0.00074 0.00017 -0.00058 2.05738 R34 2.28400 -0.00025 -0.00017 -0.00283 -0.00300 2.28101 R35 2.54251 0.01057 0.00852 0.00842 0.01694 2.55945 R36 1.84032 0.00245 0.00875 -0.00192 0.00683 1.84715 A1 1.89478 0.00024 0.00016 0.00289 0.00303 1.89781 A2 1.90065 -0.00010 -0.00027 0.00258 0.00229 1.90294 A3 1.86286 0.00014 0.00071 0.00106 0.00172 1.86458 A4 1.82846 0.00162 -0.00094 -0.00029 -0.00118 1.82728 A5 1.91094 0.00104 0.00068 0.00417 0.00459 1.91553 A6 1.96309 -0.00028 0.00807 0.00244 0.01032 1.97341 A7 2.03064 -0.00368 -0.00748 -0.00305 -0.01060 2.02004 A8 1.83494 -0.00009 -0.00345 -0.00612 -0.00939 1.82555 A9 1.89613 0.00128 0.00377 0.00253 0.00595 1.90209 A10 2.13988 0.00037 0.00307 0.00016 0.00360 2.14348 A11 2.01472 -0.00385 -0.01114 0.00162 -0.00915 2.00557 A12 2.12652 0.00363 0.00869 -0.00195 0.00711 2.13363 A13 1.84138 0.00096 -0.01938 0.01751 -0.00187 1.83951 A14 1.99045 -0.00362 -0.00679 0.00149 -0.00528 1.98518 A15 1.87854 0.00099 0.00420 0.00042 0.00460 1.88314 A16 1.90434 0.00192 -0.00066 0.00194 0.00134 1.90568 A17 1.88109 0.00217 0.00666 0.00204 0.00867 1.88976 A18 1.94478 -0.00050 -0.00355 -0.00386 -0.00737 1.93741 A19 1.85869 -0.00073 0.00094 -0.00215 -0.00122 1.85746 A20 1.94536 -0.00036 -0.00103 -0.00086 -0.00193 1.94343 A21 1.92080 -0.00007 0.00142 -0.00060 0.00069 1.92149 A22 1.92665 -0.00007 -0.00192 0.00168 -0.00025 1.92640 A23 1.86014 0.00046 -0.00276 0.00311 0.00036 1.86049 A24 1.92244 0.00020 0.00308 -0.00349 -0.00040 1.92204 A25 1.88646 -0.00015 0.00143 0.00022 0.00167 1.88813 A26 2.14407 -0.00061 0.00357 -0.00156 0.00202 2.14609 A27 2.00270 0.00018 -0.00392 0.00127 -0.00265 2.00006 A28 2.13561 0.00044 0.00053 -0.00018 0.00036 2.13598 A29 2.12224 0.00062 -0.00674 0.00439 -0.00239 2.11985 A30 2.07909 -0.00029 0.00473 -0.00558 -0.00090 2.07819 A31 2.08105 -0.00034 0.00204 0.00089 0.00289 2.08394 A32 1.89472 -0.00022 0.00146 -0.00056 0.00072 1.89544 A33 1.97985 -0.00043 0.00035 0.00716 0.00749 1.98734 A34 1.81591 0.00034 -0.00885 0.00601 -0.00282 1.81309 A35 2.01322 0.00104 -0.00045 0.00366 0.00301 2.01623 A36 1.84978 -0.00039 0.00459 -0.01265 -0.00815 1.84164 A37 1.89546 -0.00040 0.00247 -0.00484 -0.00213 1.89333 A38 2.10003 -0.00087 0.00120 -0.00130 -0.00017 2.09986 A39 2.04403 0.00045 -0.00157 -0.00261 -0.00425 2.03978 A40 2.13912 0.00042 0.00045 0.00380 0.00418 2.14329 A41 2.00403 -0.00053 -0.00230 0.00259 0.00027 2.00430 A42 1.94107 -0.00013 -0.00163 0.00323 0.00155 1.94262 A43 1.91282 0.00026 0.00220 -0.00371 -0.00153 1.91129 A44 1.82172 0.00032 -0.00212 0.00190 -0.00022 1.82150 A45 1.89669 0.00006 0.00376 -0.00483 -0.00106 1.89563 A46 1.88218 0.00005 0.00017 0.00091 0.00110 1.88328 A47 1.68242 0.00066 0.00395 0.00028 0.00423 1.68665 A48 2.12291 0.00039 -0.00680 0.00319 -0.00376 2.11915 A49 2.10729 -0.00014 0.00519 -0.00320 0.00183 2.10912 A50 2.05214 -0.00025 0.00202 -0.00044 0.00143 2.05356 A51 1.93099 0.00124 0.00156 0.00373 0.00525 1.93624 A52 1.93179 -0.00030 0.00265 -0.00297 -0.00034 1.93145 A53 1.88383 -0.00020 -0.00416 0.00106 -0.00306 1.88077 A54 1.90211 -0.00052 0.00111 -0.00447 -0.00345 1.89865 A55 1.91090 -0.00054 -0.00190 -0.00035 -0.00224 1.90866 A56 1.90394 0.00032 0.00072 0.00310 0.00387 1.90781 A57 2.19735 0.00044 0.00246 0.00417 0.00662 2.20397 A58 1.94013 -0.00156 -0.00843 -0.00159 -0.01002 1.93011 A59 2.14567 0.00112 0.00596 -0.00253 0.00343 2.14910 A60 1.85660 0.00115 -0.01724 0.01559 -0.00164 1.85496 D1 -0.97836 -0.00096 0.00121 0.00870 0.01003 -0.96834 D2 3.11516 0.00188 0.01063 0.01017 0.02091 3.13607 D3 1.00529 -0.00027 0.00082 0.00246 0.00310 1.00838 D4 -3.00032 -0.00120 0.00052 0.00448 0.00509 -2.99523 D5 1.09321 0.00164 0.00994 0.00595 0.01597 1.10918 D6 -1.01667 -0.00052 0.00013 -0.00176 -0.00184 -1.01851 D7 1.13240 0.00071 0.01691 -0.02231 -0.00537 1.12703 D8 -1.94142 -0.00187 -0.02027 -0.01957 -0.03987 -1.98129 D9 -3.03838 0.00099 0.01224 -0.01907 -0.00679 -3.04517 D10 0.17099 -0.00159 -0.02494 -0.01633 -0.04129 0.12970 D11 -0.94001 0.00033 0.00988 -0.02218 -0.01228 -0.95229 D12 2.26936 -0.00225 -0.02730 -0.01944 -0.04678 2.22259 D13 -2.83368 -0.00210 -0.09876 -0.04761 -0.14640 -2.98009 D14 -0.74776 -0.00092 -0.09173 -0.04383 -0.13559 -0.88335 D15 1.26248 -0.00027 -0.08871 -0.04514 -0.13388 1.12860 D16 1.38156 -0.00252 -0.09289 -0.04833 -0.14122 1.24034 D17 -2.81570 -0.00134 -0.08586 -0.04455 -0.13040 -2.94610 D18 -0.80546 -0.00069 -0.08284 -0.04586 -0.12869 -0.93415 D19 -0.68367 -0.00096 -0.08638 -0.04032 -0.12668 -0.81036 D20 1.40225 0.00022 -0.07935 -0.03654 -0.11587 1.28639 D21 -2.87069 0.00086 -0.07633 -0.03785 -0.11416 -2.98485 D22 3.09213 0.00107 0.01775 -0.00622 0.01143 3.10356 D23 0.01775 -0.00135 -0.01922 -0.00359 -0.02271 -0.00496 D24 3.10072 0.00056 0.00202 0.02030 0.02231 3.12303 D25 1.04078 0.00025 0.00524 0.01736 0.02263 1.06341 D26 -1.04010 0.00051 0.00387 0.01641 0.02029 -1.01981 D27 1.01623 0.00005 -0.00362 0.01743 0.01379 1.03003 D28 -1.04370 -0.00026 -0.00039 0.01449 0.01412 -1.02959 D29 -3.12458 0.00001 -0.00177 0.01354 0.01177 -3.11281 D30 -1.01703 -0.00008 -0.00670 0.02095 0.01422 -1.00281 D31 -3.07696 -0.00039 -0.00348 0.01801 0.01454 -3.06243 D32 1.12535 -0.00012 -0.00486 0.01707 0.01219 1.13754 D33 -1.64549 -0.00002 -0.00433 0.01545 0.01106 -1.63443 D34 1.45410 0.00012 0.00166 0.00291 0.00449 1.45859 D35 0.45059 -0.00002 -0.00525 0.01617 0.01101 0.46161 D36 -2.73301 0.00012 0.00074 0.00364 0.00445 -2.72856 D37 2.49292 0.00017 -0.00338 0.01637 0.01299 2.50591 D38 -0.69069 0.00032 0.00261 0.00383 0.00642 -0.68426 D39 3.11477 -0.00015 -0.00303 -0.00247 -0.00551 3.10926 D40 0.01654 0.00012 -0.00175 0.00574 0.00396 0.02050 D41 -0.06861 -0.00003 0.00295 -0.01497 -0.01199 -0.08060 D42 3.11635 0.00023 0.00423 -0.00676 -0.00252 3.11383 D43 -2.05069 0.00001 0.00616 -0.03062 -0.02444 -2.07513 D44 1.97010 -0.00086 0.00581 -0.04078 -0.03517 1.93493 D45 -0.08640 -0.00037 0.00749 -0.04236 -0.03467 -0.12106 D46 1.04749 -0.00025 0.00496 -0.03900 -0.03403 1.01346 D47 -1.21491 -0.00112 0.00461 -0.04916 -0.04476 -1.25967 D48 3.01179 -0.00063 0.00630 -0.05073 -0.04426 2.96753 D49 0.84225 -0.00044 0.00889 -0.05574 -0.04683 0.79542 D50 -2.29430 -0.00020 0.00355 -0.03195 -0.02839 -2.32269 D51 3.08602 -0.00039 0.01009 -0.04347 -0.03342 3.05260 D52 -0.05053 -0.00015 0.00475 -0.01968 -0.01499 -0.06552 D53 -1.09944 -0.00055 0.01626 -0.05640 -0.04010 -1.13954 D54 2.04719 -0.00031 0.01092 -0.03260 -0.02167 2.02553 D55 -0.95322 0.00030 0.04961 -0.04416 0.00543 -0.94779 D56 1.11029 0.00025 0.04403 -0.03754 0.00647 1.11676 D57 -3.09339 0.00040 0.04462 -0.03679 0.00781 -3.08557 D58 3.12906 0.00009 0.04795 -0.05306 -0.00514 3.12392 D59 -1.09062 0.00004 0.04238 -0.04644 -0.00410 -1.09472 D60 0.98889 0.00019 0.04296 -0.04569 -0.00276 0.98613 D61 1.05651 0.00022 0.04056 -0.03572 0.00489 1.06140 D62 3.12001 0.00017 0.03499 -0.02910 0.00593 3.12595 D63 -1.08366 0.00032 0.03557 -0.02834 0.00728 -1.07638 D64 3.08521 0.00112 0.00618 0.04209 0.04834 3.13355 D65 -0.10159 0.00099 0.00654 0.02995 0.03640 -0.06519 D66 -0.05122 0.00136 0.00071 0.06649 0.06729 0.01607 D67 3.04517 0.00124 0.00107 0.05434 0.05535 3.10052 D68 -0.81572 0.00002 -0.00996 0.05724 0.04731 -0.76842 D69 -2.94531 0.00027 -0.00491 0.05033 0.04536 -2.89994 D70 1.33311 0.00003 -0.00582 0.05048 0.04468 1.37779 D71 -2.14777 -0.00013 0.00401 -0.01362 -0.00951 -2.15728 D72 2.02510 -0.00010 0.00007 -0.00850 -0.00843 2.01667 D73 -0.05733 -0.00019 0.00006 -0.01119 -0.01106 -0.06839 D74 1.03766 -0.00001 0.00383 -0.00177 0.00204 1.03970 D75 -1.07265 0.00003 -0.00012 0.00336 0.00313 -1.06953 D76 3.12810 -0.00007 -0.00013 0.00066 0.00050 3.12859 D77 2.08610 0.00060 -0.00757 0.04418 0.03661 2.12271 D78 -1.04697 0.00047 -0.00707 0.03809 0.03102 -1.01595 D79 -2.06924 0.00067 -0.00267 0.03993 0.03726 -2.03198 D80 1.08088 0.00054 -0.00216 0.03383 0.03166 1.11255 D81 0.01199 0.00043 -0.00225 0.04081 0.03858 0.05057 D82 -3.12107 0.00030 -0.00174 0.03472 0.03298 -3.08809 D83 3.11829 0.00004 0.00001 0.00210 0.00210 3.12039 D84 -0.01507 -0.00008 0.00051 -0.00383 -0.00331 -0.01838 Item Value Threshold Converged? Maximum Force 0.010566 0.002500 NO RMS Force 0.001421 0.001667 YES Maximum Displacement 0.678452 0.010000 NO RMS Displacement 0.110971 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473904 0.000000 3 C 2.379307 1.530959 0.000000 4 O 2.895511 2.412962 1.211662 0.000000 5 O 3.323194 2.430595 1.350090 2.244237 0.000000 6 C 2.459939 1.533407 2.595037 3.726576 2.775128 7 C 3.848390 2.574728 3.251883 4.337591 3.156276 8 C 4.983957 3.915133 4.628531 5.773608 4.279172 9 O 5.622439 4.668020 5.604863 6.715912 5.415520 10 N 5.582896 4.582284 4.981669 6.157029 4.269712 11 C 6.868480 5.967958 6.402247 7.583151 5.627467 12 C 7.985135 6.938973 7.116092 8.225410 6.183034 13 O 8.159924 6.959627 7.053981 8.087372 6.168538 14 C 7.113912 6.491153 6.962162 8.161333 6.160054 15 S 6.305595 6.002876 6.771874 7.964229 6.246625 16 N 8.954689 8.004131 8.084823 9.184533 7.034771 17 C 10.133872 9.105296 9.026941 10.054577 7.906764 18 C 10.467647 9.514836 9.236888 10.198729 8.001378 19 O 10.731292 9.732402 9.273569 10.136678 7.996709 20 O 10.697669 9.895810 9.684354 10.684486 8.445602 21 H 1.019296 2.043650 2.509875 2.564254 3.661387 22 H 1.018898 2.046922 3.280085 3.804592 4.204629 23 H 2.161419 1.105600 2.102214 2.645800 3.144770 24 H 4.012064 3.243042 1.865623 2.257772 0.978085 25 H 2.605244 2.142427 3.499556 4.534077 3.835178 26 H 2.735413 2.156630 2.796033 3.976143 2.575971 27 H 4.125059 2.836850 3.666346 4.581996 3.873165 28 H 4.212963 2.822488 2.945002 3.968198 2.571197 29 H 5.353843 4.342810 4.450079 5.596336 3.540124 30 H 7.155052 6.244926 6.873322 8.050495 6.264934 31 H 7.077871 6.511298 6.779065 7.942938 5.841252 32 H 8.173758 7.558495 8.049022 9.248021 7.232714 33 H 9.021235 8.208515 8.353713 9.483891 7.308471 34 H 11.027042 10.017093 10.024913 11.076009 8.936599 35 H 10.078297 8.937354 8.805399 9.781373 7.719367 36 H 11.027808 10.270906 9.939746 10.882844 8.655579 37 H 6.478897 6.061426 7.019726 8.211629 6.649965 6 7 8 9 10 6 C 0.000000 7 C 1.541099 0.000000 8 C 2.531032 1.523621 0.000000 9 O 3.297252 2.419063 1.224718 0.000000 10 N 3.205697 2.439607 1.373952 2.278176 0.000000 11 C 4.526153 3.806878 2.460521 2.793360 1.446420 12 C 5.629065 4.674175 3.504936 3.908730 2.437780 13 O 5.776742 4.576100 3.591311 4.004189 2.809291 14 C 5.032439 4.751013 3.508726 3.777921 2.505319 15 S 4.556786 4.742681 3.677934 3.733299 3.220667 16 N 6.700754 5.900294 4.752070 5.152285 3.552581 17 C 7.894014 6.984015 5.942148 6.364152 4.782061 18 C 8.417091 7.668501 6.801701 7.406914 5.521456 19 O 8.778754 8.005489 7.326841 8.045641 6.078352 20 O 8.743077 8.186119 7.248949 7.816652 5.911584 21 H 3.343781 4.599095 5.855424 6.509858 6.467038 22 H 2.678588 4.056485 5.050640 5.478400 5.802014 23 H 2.162534 2.714347 4.148857 4.744273 5.041533 24 H 3.748295 4.040271 5.144906 6.306733 5.027163 25 H 1.097455 2.154093 2.744174 3.119674 3.612011 26 H 1.094064 2.186484 2.772651 3.674430 2.973234 27 H 2.175093 1.094245 2.114547 2.547302 3.295282 28 H 2.179563 1.095443 2.161005 3.225466 2.596120 29 H 3.153112 2.549505 2.064475 3.168218 1.011681 30 H 4.765713 3.940022 2.432638 2.255274 2.013677 31 H 5.167263 5.027478 4.016469 4.543027 2.826327 32 H 6.079879 5.722909 4.377888 4.447667 3.429620 33 H 6.857809 6.251688 5.056064 5.412753 3.821525 34 H 8.742703 7.816982 6.660373 6.921536 5.565249 35 H 7.803537 6.737764 5.799423 6.240623 4.764346 36 H 9.206308 8.729739 7.906357 8.562445 6.546187 37 H 4.562138 4.517623 3.288378 2.913105 3.237865 11 12 13 14 15 11 C 0.000000 12 C 1.554448 0.000000 13 O 2.412181 1.219893 0.000000 14 C 1.542444 2.619443 3.741960 0.000000 15 S 2.854438 4.283528 5.264426 1.839750 0.000000 16 N 2.495804 1.372592 2.277349 2.845618 4.681403 17 C 3.865405 2.466889 2.800660 4.291370 6.129982 18 C 4.789525 3.552011 3.935534 4.950979 6.746488 19 O 5.578042 4.294109 4.424880 5.876462 7.639288 20 O 5.052205 4.113602 4.803999 4.789135 6.476931 21 H 7.795051 8.842814 8.946848 8.084816 7.317084 22 H 7.006251 8.237969 8.446319 7.214166 6.209325 23 H 6.431119 7.342806 7.211657 7.131532 6.683320 24 H 6.334867 6.723757 6.649927 6.864663 7.071192 25 H 4.745284 6.026914 6.259713 5.121350 4.306068 26 H 4.208258 5.329056 5.657790 4.457395 3.996812 27 H 4.538273 5.347955 5.088398 5.587373 5.505112 28 H 4.004336 4.554269 4.307564 5.037989 5.336209 29 H 2.133629 2.742609 3.055185 2.931822 3.714651 30 H 1.096296 2.128385 2.713575 2.157075 3.043955 31 H 2.193065 2.917561 4.043670 1.096245 2.363711 32 H 2.169917 2.842850 4.019015 1.095711 2.423214 33 H 2.645418 2.079650 3.176162 2.406905 4.202782 34 H 4.470056 3.164333 3.516264 4.774637 6.575405 35 H 4.053137 2.507902 2.328234 4.819455 6.623481 36 H 5.816938 4.921121 5.560665 5.498508 7.107640 37 H 2.836853 4.318741 5.132376 2.404541 1.350136 16 17 18 19 20 16 N 0.000000 17 C 1.455546 0.000000 18 C 2.454693 1.523732 0.000000 19 O 3.433547 2.440351 1.207056 0.000000 20 O 2.826774 2.368019 1.354402 2.253578 0.000000 21 H 9.819973 10.947791 11.231644 11.417927 11.500474 22 H 9.244038 10.490346 10.931992 11.284560 11.128269 23 H 8.510433 9.567706 10.085307 10.282400 10.568074 24 H 7.488861 8.229836 8.179962 8.036002 8.661187 25 H 7.102865 8.384531 9.011811 9.485018 9.257500 26 H 6.237878 7.457007 7.837809 8.216362 8.044373 27 H 6.651595 7.684336 8.480663 8.805896 9.072385 28 H 5.733912 6.661539 7.220725 7.408019 7.846456 29 H 3.680553 4.787861 5.271134 5.677151 5.685308 30 H 3.137327 4.419539 5.552506 6.384764 5.845526 31 H 2.865578 4.203297 4.523144 5.368547 4.241483 32 H 2.707422 4.060048 4.810569 5.874013 4.510198 33 H 1.009798 2.122020 2.762441 3.862604 2.624771 34 H 2.110262 1.098319 2.146129 3.105666 2.657450 35 H 2.066566 1.088718 2.146353 2.599888 3.292006 36 H 3.705540 3.205474 1.879405 2.289442 0.977469 37 H 4.956961 6.390261 7.263871 8.179388 7.155216 21 22 23 24 25 21 H 0.000000 22 H 1.636641 0.000000 23 H 2.431539 2.439062 0.000000 24 H 4.159034 4.961707 3.858472 0.000000 25 H 3.552404 2.390702 2.558326 4.802719 0.000000 26 H 3.656620 3.098781 3.060876 3.519713 1.755105 27 H 4.765498 4.185616 2.533758 4.702363 2.480222 28 H 4.835655 4.643673 2.995299 3.314339 3.068799 29 H 6.174555 5.743389 4.917288 4.205714 3.812599 30 H 8.095428 7.155717 6.567505 7.037409 4.791548 31 H 8.008069 7.305759 7.266535 6.445281 5.413319 32 H 9.154032 8.228296 8.163937 7.915336 6.102394 33 H 9.922209 9.274194 8.803137 7.795043 7.177097 34 H 11.872323 11.323293 10.457607 9.294536 9.146695 35 H 10.845518 10.458492 9.297766 8.006624 8.353742 36 H 11.787565 11.521031 10.989425 8.776568 9.779337 37 H 7.494142 6.238614 6.543749 7.541767 4.129150 26 27 28 29 30 26 H 0.000000 27 H 3.086134 0.000000 28 H 2.564115 1.773536 0.000000 29 H 2.732611 3.547208 2.348160 0.000000 30 H 4.654231 4.448242 4.332929 2.936686 0.000000 31 H 4.411490 5.984274 5.144378 2.868029 3.079580 32 H 5.540355 6.488412 6.015941 3.912368 2.493501 33 H 6.286360 7.065847 6.188709 3.966492 3.313725 34 H 8.325812 8.465896 7.579327 5.700328 4.843493 35 H 7.486279 7.343261 6.324659 4.755949 4.525015 36 H 8.449290 9.655949 8.319361 6.196811 6.679360 37 H 4.314405 5.055008 5.273773 4.016838 2.521202 31 32 33 34 35 31 H 0.000000 32 H 1.772249 0.000000 33 H 2.330185 2.059226 0.000000 34 H 4.811050 4.300645 2.513481 0.000000 35 H 4.809520 4.732432 2.970004 1.783934 0.000000 36 H 4.812484 5.302494 3.502862 3.538851 4.006949 37 H 3.291625 2.800721 4.646896 6.750587 6.752255 36 37 36 H 0.000000 37 H 7.891717 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.383099 0.080643 -1.066515 2 6 0 4.506572 -0.414655 0.009948 3 6 0 4.325661 -1.904760 -0.291205 4 8 0 5.242070 -2.696828 -0.260445 5 8 0 3.071341 -2.267316 -0.634681 6 6 0 3.219033 0.417007 0.053742 7 6 0 2.335837 0.128970 1.283371 8 6 0 1.086726 1.001401 1.285762 9 8 0 1.024543 2.074469 1.872783 10 7 0 0.049795 0.517507 0.525259 11 6 0 -1.219658 1.207064 0.453618 12 6 0 -2.327797 0.263830 1.000102 13 8 0 -2.151808 -0.358253 2.034597 14 6 0 -1.507400 1.843533 -0.921608 15 16 0 -0.197139 2.978930 -1.537051 16 7 0 -3.473625 0.154369 0.252369 17 6 0 -4.570276 -0.708516 0.666376 18 6 0 -4.908441 -1.719580 -0.422271 19 8 0 -4.891995 -2.921375 -0.310898 20 8 0 -5.238532 -1.087229 -1.573607 21 1 0 6.235146 -0.478677 -1.078372 22 1 0 5.661297 1.037633 -0.854552 23 1 0 4.986029 -0.387871 1.005817 24 1 0 3.121594 -3.224732 -0.828279 25 1 0 3.502751 1.476951 0.074498 26 1 0 2.660617 0.264356 -0.874614 27 1 0 2.882415 0.363123 2.201955 28 1 0 2.056163 -0.929770 1.312480 29 1 0 0.164177 -0.363913 0.042027 30 1 0 -1.125454 2.009237 1.194906 31 1 0 -1.594859 1.080024 -1.703375 32 1 0 -2.454609 2.392728 -0.879661 33 1 0 -3.603061 0.709799 -0.580959 34 1 0 -5.467374 -0.115300 0.889121 35 1 0 -4.255984 -1.237106 1.564775 36 1 0 -5.422757 -1.789007 -2.228599 37 1 0 0.006747 3.628516 -0.371145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3938901 0.1261742 0.1108615 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1706.4836289701 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.11478193 A.U. after 16 cycles Convg = 0.5953D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004176351 RMS 0.000621720 Step number 6 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00244 0.00269 0.00383 0.00745 Eigenvalues --- 0.01053 0.01341 0.01419 0.01441 0.01589 Eigenvalues --- 0.01762 0.02049 0.02062 0.02155 0.02183 Eigenvalues --- 0.02293 0.02463 0.02797 0.03004 0.03561 Eigenvalues --- 0.03974 0.03982 0.04012 0.04332 0.04418 Eigenvalues --- 0.04529 0.04670 0.04732 0.05071 0.05165 Eigenvalues --- 0.05451 0.05485 0.05939 0.07172 0.07187 Eigenvalues --- 0.07641 0.08491 0.09507 0.10048 0.11751 Eigenvalues --- 0.12514 0.12840 0.13252 0.14008 0.15952 Eigenvalues --- 0.15986 0.15997 0.16001 0.16005 0.16036 Eigenvalues --- 0.16932 0.17888 0.18274 0.18994 0.19230 Eigenvalues --- 0.21729 0.21966 0.22002 0.22011 0.22150 Eigenvalues --- 0.22659 0.24435 0.24927 0.24983 0.24991 Eigenvalues --- 0.24997 0.25004 0.25133 0.25458 0.25616 Eigenvalues --- 0.26695 0.27152 0.27256 0.27618 0.34189 Eigenvalues --- 0.34212 0.34250 0.34312 0.34323 0.34333 Eigenvalues --- 0.34490 0.34547 0.34615 0.34678 0.35411 Eigenvalues --- 0.36685 0.37564 0.38432 0.38855 0.43898 Eigenvalues --- 0.43912 0.45360 0.46802 0.60912 0.62388 Eigenvalues --- 0.63751 0.67527 0.71169 0.76648 0.83073 Eigenvalues --- 0.92240 0.92390 0.93433 0.94035 1.00373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.03597 -0.01007 0.18548 -0.54511 0.37489 DIIS coeff's: -0.04117 Cosine: 0.698 > 0.620 Length: 1.117 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05582672 RMS(Int)= 0.00097076 Iteration 2 RMS(Cart)= 0.00175042 RMS(Int)= 0.00007404 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00007403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78527 -0.00099 -0.00174 -0.00090 -0.00264 2.78263 R2 1.92619 -0.00010 -0.00001 -0.00040 -0.00041 1.92578 R3 1.92544 0.00001 0.00007 -0.00024 -0.00017 1.92527 R4 2.89309 -0.00048 0.00295 -0.00083 0.00212 2.89522 R5 2.89772 -0.00107 -0.00036 -0.00280 -0.00316 2.89456 R6 2.08928 0.00000 0.00052 -0.00034 0.00018 2.08946 R7 2.28971 0.00006 -0.00026 -0.00046 -0.00072 2.28899 R8 2.55130 0.00325 0.00608 0.00322 0.00930 2.56060 R9 1.84831 -0.00093 0.00447 -0.00300 0.00146 1.84977 R10 2.91226 -0.00018 -0.00047 0.00009 -0.00037 2.91188 R11 2.07389 0.00006 0.00011 0.00003 0.00014 2.07403 R12 2.06748 0.00003 -0.00037 0.00058 0.00021 2.06769 R13 2.87923 -0.00042 0.00211 -0.00018 0.00193 2.88116 R14 2.06782 -0.00002 0.00014 -0.00032 -0.00018 2.06764 R15 2.07009 0.00016 -0.00015 0.00028 0.00013 2.07021 R16 2.31438 0.00064 -0.00037 0.00109 0.00072 2.31510 R17 2.59639 -0.00093 0.00284 -0.00216 0.00068 2.59707 R18 2.73334 -0.00101 0.00107 -0.00055 0.00051 2.73385 R19 1.91180 -0.00093 0.00236 -0.00241 -0.00005 1.91175 R20 2.93748 0.00021 0.00208 0.00193 0.00400 2.94148 R21 2.91480 -0.00093 -0.00299 0.00085 -0.00214 2.91266 R22 2.07170 0.00022 0.00065 -0.00003 0.00061 2.07231 R23 2.30526 0.00051 -0.00025 0.00051 0.00027 2.30553 R24 2.59382 -0.00146 0.00188 -0.00211 -0.00023 2.59359 R25 3.47662 0.00021 -0.00022 0.00379 0.00358 3.48020 R26 2.07160 -0.00014 0.00024 -0.00052 -0.00029 2.07132 R27 2.07059 -0.00010 -0.00017 -0.00037 -0.00054 2.07005 R28 2.55139 0.00005 0.00005 0.00017 0.00021 2.55160 R29 2.75058 -0.00061 0.00122 -0.00006 0.00116 2.75175 R30 1.90824 -0.00111 0.00222 -0.00263 -0.00041 1.90783 R31 2.87944 -0.00075 0.00236 -0.00200 0.00037 2.87980 R32 2.07552 0.00003 -0.00068 0.00116 0.00048 2.07600 R33 2.05738 0.00011 0.00039 -0.00053 -0.00013 2.05725 R34 2.28101 0.00001 -0.00076 0.00003 -0.00072 2.28028 R35 2.55945 0.00418 0.00637 0.00448 0.01085 2.57029 R36 1.84715 -0.00095 0.00454 -0.00322 0.00131 1.84846 A1 1.89781 -0.00020 0.00074 -0.00097 -0.00023 1.89758 A2 1.90294 0.00004 0.00136 -0.00010 0.00126 1.90419 A3 1.86458 0.00010 -0.00023 0.00145 0.00121 1.86579 A4 1.82728 0.00085 0.00132 0.00175 0.00305 1.83033 A5 1.91553 0.00010 0.00123 -0.00065 0.00088 1.91641 A6 1.97341 -0.00031 -0.00421 0.00683 0.00279 1.97620 A7 2.02004 -0.00116 -0.00166 -0.00393 -0.00548 2.01456 A8 1.82555 0.00031 0.00240 -0.00293 -0.00077 1.82478 A9 1.90209 0.00018 0.00000 -0.00074 -0.00040 1.90169 A10 2.14348 0.00014 -0.00010 0.00084 0.00087 2.14435 A11 2.00557 -0.00058 -0.00032 -0.00392 -0.00410 2.00147 A12 2.13363 0.00045 0.00056 0.00271 0.00340 2.13703 A13 1.83951 0.00117 0.00271 0.00403 0.00674 1.84625 A14 1.98518 -0.00078 -0.00113 -0.00123 -0.00236 1.98282 A15 1.88314 0.00029 0.00198 -0.00108 0.00091 1.88405 A16 1.90568 -0.00002 -0.00080 -0.00192 -0.00273 1.90295 A17 1.88976 0.00029 0.00245 -0.00082 0.00164 1.89141 A18 1.93741 0.00029 -0.00217 0.00321 0.00104 1.93845 A19 1.85746 -0.00003 -0.00013 0.00196 0.00183 1.85929 A20 1.94343 -0.00021 -0.00112 0.00005 -0.00104 1.94239 A21 1.92149 0.00005 -0.00038 0.00152 0.00128 1.92276 A22 1.92640 -0.00008 0.00062 -0.00226 -0.00165 1.92475 A23 1.86049 0.00020 0.00214 -0.00105 0.00109 1.86158 A24 1.92204 0.00013 -0.00137 0.00180 0.00039 1.92244 A25 1.88813 -0.00008 0.00007 0.00002 0.00006 1.88820 A26 2.14609 -0.00035 -0.00132 0.00227 0.00099 2.14708 A27 2.00006 0.00013 0.00061 -0.00178 -0.00113 1.99892 A28 2.13598 0.00024 0.00086 -0.00021 0.00068 2.13666 A29 2.11985 0.00082 -0.00221 0.00548 0.00322 2.12307 A30 2.07819 -0.00031 0.00002 -0.00211 -0.00214 2.07605 A31 2.08394 -0.00052 0.00209 -0.00400 -0.00197 2.08198 A32 1.89544 -0.00012 -0.00027 -0.00004 -0.00017 1.89527 A33 1.98734 -0.00106 -0.00153 0.00032 -0.00122 1.98613 A34 1.81309 0.00060 0.00018 0.00307 0.00323 1.81632 A35 2.01623 0.00113 0.00126 0.00396 0.00540 2.02163 A36 1.84164 -0.00012 -0.00049 -0.00141 -0.00180 1.83983 A37 1.89333 -0.00042 0.00059 -0.00624 -0.00583 1.88750 A38 2.09986 -0.00063 -0.00019 -0.00187 -0.00212 2.09774 A39 2.03978 0.00118 -0.00065 0.00267 0.00196 2.04174 A40 2.14329 -0.00054 0.00109 -0.00062 0.00041 2.14370 A41 2.00430 -0.00104 -0.00202 -0.00156 -0.00356 2.00074 A42 1.94262 -0.00008 0.00129 -0.00200 -0.00071 1.94191 A43 1.91129 0.00042 0.00055 0.00037 0.00093 1.91223 A44 1.82150 0.00047 -0.00151 0.00344 0.00194 1.82344 A45 1.89563 0.00023 0.00009 -0.00078 -0.00069 1.89494 A46 1.88328 0.00005 0.00170 0.00076 0.00243 1.88571 A47 1.68665 -0.00036 -0.00169 0.00184 0.00015 1.68680 A48 2.11915 0.00101 -0.00246 0.00639 0.00387 2.12302 A49 2.10912 -0.00042 0.00141 -0.00297 -0.00162 2.10750 A50 2.05356 -0.00059 0.00092 -0.00321 -0.00236 2.05120 A51 1.93624 0.00056 -0.00016 0.00535 0.00530 1.94153 A52 1.93145 -0.00023 -0.00179 0.00014 -0.00159 1.92986 A53 1.88077 0.00019 -0.00003 0.00211 0.00208 1.88285 A54 1.89865 -0.00033 -0.00245 -0.00171 -0.00404 1.89461 A55 1.90866 -0.00029 0.00298 -0.00600 -0.00296 1.90570 A56 1.90781 0.00010 0.00132 -0.00001 0.00121 1.90903 A57 2.20397 -0.00014 0.00072 0.00109 0.00179 2.20576 A58 1.93011 0.00007 0.00031 -0.00478 -0.00448 1.92563 A59 2.14910 0.00007 -0.00102 0.00371 0.00268 2.15178 A60 1.85496 0.00107 0.00309 0.00250 0.00559 1.86055 D1 -0.96834 -0.00049 0.00125 -0.00030 0.00080 -0.96754 D2 3.13607 0.00032 0.00140 0.00372 0.00502 3.14109 D3 1.00838 0.00023 0.00228 0.00044 0.00297 1.01135 D4 -2.99523 -0.00052 0.00038 -0.00144 -0.00121 -2.99644 D5 1.10918 0.00029 0.00054 0.00258 0.00301 1.11219 D6 -1.01851 0.00020 0.00142 -0.00070 0.00096 -1.01755 D7 1.12703 0.00000 0.00339 -0.02489 -0.02151 1.10552 D8 -1.98129 -0.00054 -0.01523 -0.01252 -0.02778 -2.00906 D9 -3.04517 0.00005 0.00532 -0.02679 -0.02148 -3.06665 D10 0.12970 -0.00049 -0.01329 -0.01441 -0.02775 0.10195 D11 -0.95229 -0.00016 0.00632 -0.03205 -0.02566 -0.97795 D12 2.22259 -0.00071 -0.01229 -0.01967 -0.03193 2.19065 D13 -2.98009 0.00000 -0.03122 0.01042 -0.02079 -3.00088 D14 -0.88335 0.00008 -0.02743 0.00787 -0.01957 -0.90292 D15 1.12860 0.00020 -0.02694 0.00860 -0.01835 1.11026 D16 1.24034 -0.00040 -0.03299 0.01125 -0.02173 1.21861 D17 -2.94610 -0.00032 -0.02920 0.00870 -0.02051 -2.96661 D18 -0.93415 -0.00021 -0.02871 0.00943 -0.01929 -0.95344 D19 -0.81036 -0.00020 -0.03504 0.01805 -0.01698 -0.82734 D20 1.28639 -0.00012 -0.03125 0.01549 -0.01576 1.27062 D21 -2.98485 -0.00001 -0.03076 0.01622 -0.01454 -2.99939 D22 3.10356 0.00034 0.00720 -0.00366 0.00350 3.10705 D23 -0.00496 -0.00019 -0.01141 0.00867 -0.00269 -0.00765 D24 3.12303 0.00025 0.00398 0.01816 0.02215 -3.13800 D25 1.06341 0.00010 0.00219 0.01847 0.02063 1.08405 D26 -1.01981 0.00022 0.00187 0.01890 0.02079 -0.99902 D27 1.03003 0.00017 0.00048 0.02087 0.02136 1.05139 D28 -1.02959 0.00002 -0.00131 0.02118 0.01984 -1.00975 D29 -3.11281 0.00013 -0.00163 0.02161 0.01999 -3.09282 D30 -1.00281 -0.00013 0.00037 0.01719 0.01758 -0.98523 D31 -3.06243 -0.00028 -0.00142 0.01750 0.01606 -3.04636 D32 1.13754 -0.00017 -0.00173 0.01794 0.01621 1.15375 D33 -1.63443 -0.00020 -0.00324 0.00686 0.00364 -1.63079 D34 1.45859 0.00030 0.00451 0.01328 0.01791 1.47650 D35 0.46161 -0.00013 -0.00267 0.00808 0.00528 0.46688 D36 -2.72856 0.00036 0.00508 0.01450 0.01955 -2.70901 D37 2.50591 -0.00004 -0.00223 0.00845 0.00618 2.51208 D38 -0.68426 0.00045 0.00551 0.01487 0.02045 -0.66381 D39 3.10926 -0.00024 -0.00459 -0.00892 -0.01341 3.09585 D40 0.02050 0.00009 -0.00147 0.00503 0.00363 0.02413 D41 -0.08060 0.00023 0.00332 -0.00247 0.00078 -0.07982 D42 3.11383 0.00056 0.00643 0.01149 0.01782 3.13164 D43 -2.07513 -0.00018 -0.00453 -0.02919 -0.03372 -2.10885 D44 1.93493 -0.00076 -0.00533 -0.03482 -0.03995 1.89497 D45 -0.12106 -0.00008 -0.00479 -0.02938 -0.03433 -0.15539 D46 1.01346 -0.00050 -0.00765 -0.04314 -0.05082 0.96264 D47 -1.25967 -0.00108 -0.00846 -0.04877 -0.05705 -1.31672 D48 2.96753 -0.00041 -0.00792 -0.04333 -0.05143 2.91610 D49 0.79542 0.00047 0.00556 -0.03410 -0.02858 0.76684 D50 -2.32269 -0.00038 -0.01193 -0.04293 -0.05485 -2.37754 D51 3.05260 -0.00016 0.00445 -0.03042 -0.02593 3.02667 D52 -0.06552 -0.00101 -0.01303 -0.03925 -0.05220 -0.11772 D53 -1.13954 -0.00010 0.00563 -0.03692 -0.03135 -1.17089 D54 2.02553 -0.00095 -0.01185 -0.04574 -0.05762 1.96791 D55 -0.94779 0.00026 0.03567 0.03026 0.06595 -0.88184 D56 1.11676 0.00010 0.03330 0.03218 0.06549 1.18225 D57 -3.08557 0.00038 0.03653 0.03211 0.06867 -3.01691 D58 3.12392 0.00038 0.03595 0.02642 0.06240 -3.09686 D59 -1.09472 0.00022 0.03359 0.02834 0.06194 -1.03278 D60 0.98613 0.00050 0.03682 0.02827 0.06512 1.05126 D61 1.06140 0.00012 0.03533 0.03020 0.06550 1.12690 D62 3.12595 -0.00004 0.03297 0.03213 0.06504 -3.09220 D63 -1.07638 0.00024 0.03620 0.03206 0.06822 -1.00817 D64 3.13355 0.00073 0.02501 0.01697 0.04201 -3.10763 D65 -0.06519 0.00074 0.01839 0.02116 0.03960 -0.02559 D66 0.01607 -0.00015 0.00714 0.00792 0.01502 0.03110 D67 3.10052 -0.00013 0.00053 0.01211 0.01262 3.11314 D68 -0.76842 -0.00002 0.00881 0.04689 0.05570 -0.71271 D69 -2.89994 0.00036 0.00943 0.04788 0.05733 -2.84261 D70 1.37779 -0.00003 0.00826 0.04567 0.05390 1.43169 D71 -2.15728 -0.00020 -0.00788 -0.00163 -0.00954 -2.16682 D72 2.01667 0.00000 -0.00383 -0.00313 -0.00690 2.00977 D73 -0.06839 -0.00010 -0.00417 -0.00450 -0.00873 -0.07712 D74 1.03970 -0.00022 -0.00152 -0.00568 -0.00722 1.03248 D75 -1.06953 -0.00002 0.00253 -0.00719 -0.00458 -1.07411 D76 3.12859 -0.00012 0.00219 -0.00855 -0.00641 3.12218 D77 2.12271 0.00074 0.00832 0.04384 0.05217 2.17488 D78 -1.01595 0.00062 0.00751 0.03722 0.04474 -0.97121 D79 -2.03198 0.00059 0.00460 0.04630 0.05088 -1.98110 D80 1.11255 0.00047 0.00379 0.03968 0.04345 1.15600 D81 0.05057 0.00034 0.00648 0.04175 0.04824 0.09881 D82 -3.08809 0.00023 0.00567 0.03513 0.04081 -3.04728 D83 3.12039 0.00007 0.00030 0.00328 0.00357 3.12395 D84 -0.01838 -0.00005 -0.00051 -0.00309 -0.00359 -0.02197 Item Value Threshold Converged? Maximum Force 0.004176 0.002500 NO RMS Force 0.000622 0.001667 YES Maximum Displacement 0.303053 0.010000 NO RMS Displacement 0.055466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472505 0.000000 3 C 2.381905 1.532082 0.000000 4 O 2.889989 2.414220 1.211280 0.000000 5 O 3.340321 2.432429 1.355011 2.250385 0.000000 6 C 2.458184 1.531735 2.590094 3.723086 2.762809 7 C 3.846653 2.571183 3.230684 4.325901 3.101377 8 C 4.984678 3.912604 4.602663 5.755562 4.213602 9 O 5.633218 4.672275 5.587279 6.709245 5.356292 10 N 5.582005 4.577863 4.946240 6.122363 4.195042 11 C 6.875759 5.968317 6.367341 7.547013 5.551984 12 C 7.976173 6.928081 7.060338 8.165295 6.079602 13 O 8.129795 6.927688 6.966313 7.995384 6.022702 14 C 7.118513 6.489745 6.937278 8.132679 6.110986 15 S 6.253273 5.939514 6.689500 7.879042 6.148642 16 N 8.970818 8.020404 8.066891 9.160280 6.981436 17 C 10.161856 9.136234 9.025866 10.046981 7.871546 18 C 10.545291 9.601981 9.300722 10.254671 8.040948 19 O 10.876967 9.892200 9.412965 10.268419 8.112781 20 O 10.735973 9.943517 9.717465 10.710795 8.463690 21 H 1.019077 2.042097 2.512167 2.557711 3.679806 22 H 1.018811 2.046496 3.282782 3.801805 4.217958 23 H 2.162191 1.105696 2.102650 2.655323 3.136224 24 H 4.032785 3.249330 1.875027 2.272480 0.978859 25 H 2.613231 2.141697 3.498503 4.533829 3.829687 26 H 2.723064 2.153240 2.794844 3.969692 2.581973 27 H 4.135859 2.843375 3.657200 4.587380 3.826577 28 H 4.197228 2.808252 2.907402 3.939232 2.494175 29 H 5.350865 4.336093 4.408937 5.550998 3.462322 30 H 7.186203 6.261641 6.851721 8.030795 6.196561 31 H 7.121678 6.553027 6.797937 7.954016 5.840998 32 H 8.166326 7.546141 8.022315 9.218870 7.187930 33 H 9.045150 8.231099 8.348806 9.472520 7.275989 34 H 11.040724 10.029270 10.009229 11.055456 8.889449 35 H 10.098396 8.961622 8.789429 9.758391 7.661124 36 H 11.102642 10.358756 10.018855 10.955325 8.725288 37 H 6.314536 5.875442 6.818685 8.011856 6.434189 6 7 8 9 10 6 C 0.000000 7 C 1.540902 0.000000 8 C 2.530812 1.524644 0.000000 9 O 3.296262 2.420953 1.225099 0.000000 10 N 3.214654 2.439896 1.374310 2.279246 0.000000 11 C 4.539209 3.808674 2.463287 2.798539 1.446692 12 C 5.637886 4.680255 3.522965 3.939360 2.439601 13 O 5.770201 4.572087 3.613151 4.055322 2.798865 14 C 5.038336 4.744457 3.491530 3.749622 2.503592 15 S 4.495198 4.676770 3.612103 3.671185 3.178784 16 N 6.732318 5.925075 4.774260 5.168723 3.573543 17 C 7.939327 7.023908 5.975978 6.388832 4.812120 18 C 8.513974 7.760777 6.874990 7.462120 5.590083 19 O 8.944670 8.168032 7.461471 8.158756 6.200466 20 O 8.796499 8.233836 7.273652 7.819352 5.938376 21 H 3.341544 4.596044 5.854962 6.522359 6.460327 22 H 2.679580 4.064188 5.065442 5.504417 5.817751 23 H 2.160845 2.716370 4.155203 4.759060 5.043153 24 H 3.737764 3.987305 5.074068 6.242718 4.937728 25 H 1.097527 2.155198 2.754910 3.127750 3.639101 26 H 1.094174 2.187139 2.765202 3.662078 2.980837 27 H 2.175777 1.094150 2.116191 2.551571 3.293094 28 H 2.178242 1.095510 2.162242 3.228547 2.590136 29 H 3.167972 2.547021 2.063513 3.168348 1.011654 30 H 4.791736 3.947816 2.442707 2.271975 2.016612 31 H 5.217677 5.061686 4.032634 4.543301 2.852071 32 H 6.071094 5.703838 4.345471 4.390737 3.426106 33 H 6.891894 6.274920 5.069938 5.413365 3.842480 34 H 8.766861 7.830595 6.666828 6.914243 5.575453 35 H 7.846376 6.780035 5.843311 6.284985 4.794589 36 H 9.296104 8.813908 7.960187 8.590279 6.599901 37 H 4.373198 4.328096 3.111316 2.747396 3.114711 11 12 13 14 15 11 C 0.000000 12 C 1.556565 0.000000 13 O 2.412765 1.220033 0.000000 14 C 1.541312 2.624734 3.744127 0.000000 15 S 2.851951 4.286554 5.259674 1.841644 0.000000 16 N 2.499040 1.372471 2.277614 2.859701 4.697625 17 C 3.870229 2.469995 2.806124 4.306616 6.147476 18 C 4.815560 3.562238 3.944986 4.981179 6.773926 19 O 5.642654 4.331363 4.459655 5.938932 7.697267 20 O 5.039094 4.094096 4.790127 4.778906 6.466206 21 H 7.795867 8.824154 8.904536 8.084867 7.262753 22 H 7.033646 8.253209 8.445828 7.232811 6.173800 23 H 6.437776 7.342508 7.194098 7.133191 6.625335 24 H 6.238343 6.589473 6.468019 6.797966 6.962631 25 H 4.781716 6.060209 6.281611 5.146482 4.271150 26 H 4.217623 5.332604 5.643551 4.461811 3.923699 27 H 4.537599 5.355664 5.092467 5.575791 5.441439 28 H 3.997713 4.547771 4.281074 5.031941 5.269473 29 H 2.132681 2.722269 3.000535 2.951851 3.687539 30 H 1.096621 2.129062 2.724162 2.151979 3.068379 31 H 2.191441 2.896283 4.020872 1.096094 2.366907 32 H 2.169391 2.877742 4.051785 1.095422 2.424185 33 H 2.646569 2.078432 3.175663 2.422558 4.225930 34 H 4.459448 3.163767 3.521183 4.781631 6.592791 35 H 4.063107 2.515288 2.338790 4.836111 6.638831 36 H 5.822046 4.913811 5.557658 5.501935 7.106592 37 H 2.808905 4.319679 5.118184 2.406340 1.350248 16 17 18 19 20 16 N 0.000000 17 C 1.456162 0.000000 18 C 2.459820 1.523926 0.000000 19 O 3.455622 2.441287 1.206673 0.000000 20 O 2.808194 2.369098 1.360141 2.260008 0.000000 21 H 9.827727 10.967375 11.302577 11.557998 11.534217 22 H 9.277802 10.534146 11.019938 11.438484 11.172810 23 H 8.532957 9.604808 10.179160 10.450844 10.620951 24 H 7.405847 8.163544 8.190005 8.121921 8.656756 25 H 7.151135 8.442107 9.114502 9.652203 9.314988 26 H 6.270018 7.504805 7.937161 8.383007 8.101271 27 H 6.671255 7.718060 8.567033 8.964198 9.113452 28 H 5.757220 6.704313 7.323284 7.584779 7.908456 29 H 3.703725 4.821313 5.355291 5.816665 5.737213 30 H 3.117434 4.394593 5.548525 6.419112 5.804122 31 H 2.852171 4.195841 4.535206 5.417771 4.211177 32 H 2.755509 4.106403 4.865471 5.951184 4.528341 33 H 1.009580 2.120955 2.764056 3.879798 2.597415 34 H 2.109865 1.098572 2.143496 3.088631 2.672935 35 H 2.068565 1.088648 2.144311 2.599973 3.292040 36 H 3.696981 3.210025 1.888664 2.303105 0.978163 37 H 4.983283 6.417805 7.297332 8.234428 7.161489 21 22 23 24 25 21 H 0.000000 22 H 1.637133 0.000000 23 H 2.433384 2.440851 0.000000 24 H 4.183875 4.979278 3.857876 0.000000 25 H 3.558855 2.400808 2.550923 4.799181 0.000000 26 H 3.644711 3.086358 3.058969 3.521988 1.756450 27 H 4.777707 4.205014 2.546666 4.658972 2.475280 28 H 4.815558 4.638016 2.986606 3.238260 3.068560 29 H 6.162059 5.756402 4.912319 4.108417 3.845071 30 H 8.121186 7.210064 6.589186 6.949028 4.844319 31 H 8.046298 7.360882 7.310335 6.422912 5.480126 32 H 9.143879 8.229439 8.151623 7.856659 6.103901 33 H 9.939296 9.312329 8.829264 7.736712 7.226145 34 H 11.878555 11.351101 10.472092 9.220209 9.181856 35 H 10.855305 10.498635 9.331505 7.912335 8.411632 36 H 11.859373 11.598582 11.082976 8.826272 9.869270 37 H 7.328901 6.094741 6.360973 7.321333 3.963819 26 27 28 29 30 26 H 0.000000 27 H 3.086712 0.000000 28 H 2.569551 1.773555 0.000000 29 H 2.757632 3.539708 2.333403 0.000000 30 H 4.675155 4.452039 4.327815 2.935231 0.000000 31 H 4.463294 6.012642 5.178453 2.922810 3.075001 32 H 5.535218 6.458415 6.007115 3.938451 2.462653 33 H 6.323045 7.081465 6.214072 4.002554 3.289099 34 H 8.356665 8.468832 7.598186 5.719662 4.793796 35 H 7.528492 7.383520 6.364547 4.775159 4.512996 36 H 8.542162 9.734179 8.421483 6.280541 6.656083 37 H 4.125010 4.867234 5.092154 3.904110 2.535622 31 32 33 34 35 31 H 0.000000 32 H 1.773458 0.000000 33 H 2.317582 2.110460 0.000000 34 H 4.798466 4.337642 2.512412 0.000000 35 H 4.802095 4.780215 2.970477 1.784852 0.000000 36 H 4.799929 5.327966 3.484950 3.550123 4.011766 37 H 3.287429 2.828137 4.688430 6.786657 6.771387 36 37 36 H 0.000000 37 H 7.904392 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.395183 0.045946 -1.091616 2 6 0 4.522731 -0.428412 -0.004381 3 6 0 4.304349 -1.916477 -0.296352 4 8 0 5.205676 -2.725680 -0.295244 5 8 0 3.025100 -2.253669 -0.589404 6 6 0 3.251585 0.424459 0.050479 7 6 0 2.365815 0.133615 1.277345 8 6 0 1.115397 1.005966 1.276677 9 8 0 1.050840 2.080614 1.861340 10 7 0 0.073989 0.509855 0.529636 11 6 0 -1.204083 1.184769 0.466850 12 6 0 -2.304534 0.212642 0.983447 13 8 0 -2.112474 -0.453797 1.987167 14 6 0 -1.485982 1.857707 -0.890843 15 16 0 -0.131055 2.942949 -1.505721 16 7 0 -3.471937 0.154758 0.264075 17 6 0 -4.584165 -0.688333 0.679471 18 6 0 -4.991624 -1.650830 -0.429550 19 8 0 -5.061843 -2.852446 -0.344406 20 8 0 -5.282509 -0.964805 -1.567417 21 1 0 6.234605 -0.531489 -1.112994 22 1 0 5.695519 0.997719 -0.886915 23 1 0 5.011639 -0.408668 0.987155 24 1 0 3.040231 -3.213188 -0.782429 25 1 0 3.553165 1.479211 0.083841 26 1 0 2.691377 0.290129 -0.879757 27 1 0 2.909288 0.365063 2.198341 28 1 0 2.086980 -0.925532 1.301862 29 1 0 0.187411 -0.379759 0.061484 30 1 0 -1.128351 1.970364 1.228219 31 1 0 -1.621252 1.112641 -1.683308 32 1 0 -2.404341 2.450919 -0.822531 33 1 0 -3.607047 0.738481 -0.548491 34 1 0 -5.455040 -0.074417 0.946947 35 1 0 -4.263985 -1.259481 1.549201 36 1 0 -5.519467 -1.631471 -2.242851 37 1 0 0.170265 3.506016 -0.316045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4018663 0.1252117 0.1103684 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1707.5519173841 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.11541221 A.U. after 12 cycles Convg = 0.7964D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002404258 RMS 0.000515359 Step number 7 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00245 0.00281 0.00409 0.00509 Eigenvalues --- 0.00748 0.01371 0.01418 0.01442 0.01583 Eigenvalues --- 0.01762 0.02046 0.02062 0.02182 0.02283 Eigenvalues --- 0.02452 0.02465 0.02849 0.03017 0.03630 Eigenvalues --- 0.03974 0.03979 0.03991 0.04380 0.04433 Eigenvalues --- 0.04519 0.04698 0.04743 0.05083 0.05286 Eigenvalues --- 0.05452 0.05545 0.05897 0.07163 0.07196 Eigenvalues --- 0.07604 0.08480 0.09499 0.10078 0.11721 Eigenvalues --- 0.12483 0.12856 0.13267 0.13996 0.15902 Eigenvalues --- 0.15986 0.15995 0.16001 0.16018 0.16061 Eigenvalues --- 0.16621 0.18052 0.18255 0.19112 0.20180 Eigenvalues --- 0.21311 0.21923 0.22007 0.22012 0.22215 Eigenvalues --- 0.22821 0.24443 0.24927 0.24992 0.24995 Eigenvalues --- 0.25001 0.25069 0.25303 0.25532 0.26062 Eigenvalues --- 0.26899 0.27252 0.27480 0.29859 0.34189 Eigenvalues --- 0.34213 0.34250 0.34311 0.34323 0.34333 Eigenvalues --- 0.34491 0.34553 0.34625 0.34709 0.35568 Eigenvalues --- 0.37312 0.37851 0.38577 0.39231 0.43898 Eigenvalues --- 0.43918 0.45332 0.47108 0.60985 0.62570 Eigenvalues --- 0.66332 0.67762 0.71607 0.76653 0.81169 Eigenvalues --- 0.92216 0.92395 0.93633 0.94039 1.01314 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.35542 0.00088 -0.15620 -0.14079 -0.34912 DIIS coeff's: 0.31045 -0.02064 Cosine: 0.744 > 0.500 Length: 1.236 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11488901 RMS(Int)= 0.00409913 Iteration 2 RMS(Cart)= 0.00893338 RMS(Int)= 0.00010772 Iteration 3 RMS(Cart)= 0.00004989 RMS(Int)= 0.00010653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78263 -0.00065 -0.00326 -0.00256 -0.00583 2.77680 R2 1.92578 0.00005 -0.00015 -0.00040 -0.00055 1.92523 R3 1.92527 0.00003 0.00005 -0.00038 -0.00033 1.92494 R4 2.89522 -0.00035 0.00395 -0.00168 0.00227 2.89749 R5 2.89456 0.00044 0.00080 -0.00274 -0.00194 2.89262 R6 2.08946 0.00014 0.00031 0.00061 0.00092 2.09038 R7 2.28899 -0.00063 -0.00094 -0.00052 -0.00146 2.28753 R8 2.56060 -0.00046 0.01064 0.00443 0.01507 2.57567 R9 1.84977 -0.00180 0.00372 -0.00363 0.00010 1.84987 R10 2.91188 0.00027 0.00023 -0.00030 -0.00007 2.91181 R11 2.07403 0.00003 0.00002 0.00014 0.00016 2.07418 R12 2.06769 -0.00004 -0.00030 0.00036 0.00006 2.06775 R13 2.88116 -0.00106 0.00253 -0.00185 0.00068 2.88184 R14 2.06764 0.00008 -0.00002 -0.00022 -0.00024 2.06740 R15 2.07021 -0.00040 -0.00062 0.00036 -0.00026 2.06995 R16 2.31510 0.00096 -0.00034 0.00306 0.00272 2.31782 R17 2.59707 -0.00229 0.00209 -0.00475 -0.00266 2.59441 R18 2.73385 -0.00105 0.00219 -0.00290 -0.00072 2.73314 R19 1.91175 -0.00097 0.00020 -0.00153 -0.00133 1.91042 R20 2.94148 -0.00175 0.00253 -0.00122 0.00131 2.94280 R21 2.91266 0.00025 -0.00239 0.00147 -0.00092 2.91174 R22 2.07231 0.00016 0.00101 0.00044 0.00145 2.07377 R23 2.30553 0.00054 -0.00024 0.00168 0.00144 2.30697 R24 2.59359 -0.00240 0.00014 -0.00425 -0.00410 2.58949 R25 3.48020 -0.00013 0.00219 0.00391 0.00609 3.48630 R26 2.07132 -0.00001 0.00016 -0.00057 -0.00040 2.07092 R27 2.07005 0.00010 -0.00095 0.00043 -0.00053 2.06952 R28 2.55160 0.00007 0.00071 -0.00005 0.00066 2.55226 R29 2.75175 -0.00153 0.00121 -0.00243 -0.00122 2.75053 R30 1.90783 -0.00064 -0.00016 -0.00094 -0.00110 1.90673 R31 2.87980 -0.00090 0.00135 -0.00284 -0.00149 2.87831 R32 2.07600 -0.00006 -0.00073 0.00164 0.00091 2.07691 R33 2.05725 0.00020 0.00035 -0.00014 0.00021 2.05746 R34 2.28028 -0.00077 -0.00133 -0.00041 -0.00174 2.27854 R35 2.57029 -0.00008 0.01197 0.00625 0.01822 2.58851 R36 1.84846 -0.00183 0.00361 -0.00374 -0.00013 1.84833 A1 1.89758 0.00005 0.00139 -0.00058 0.00081 1.89839 A2 1.90419 -0.00008 0.00245 -0.00114 0.00132 1.90551 A3 1.86579 0.00003 0.00040 0.00242 0.00282 1.86861 A4 1.83033 -0.00027 0.00225 0.00168 0.00391 1.83424 A5 1.91641 -0.00002 0.00238 -0.00059 0.00217 1.91858 A6 1.97620 -0.00017 -0.00337 0.00378 0.00063 1.97683 A7 2.01456 0.00057 -0.00251 -0.00275 -0.00516 2.00940 A8 1.82478 0.00018 0.00044 0.00015 0.00031 1.82509 A9 1.90169 -0.00027 -0.00033 -0.00196 -0.00187 1.89981 A10 2.14435 0.00009 -0.00067 0.00201 0.00112 2.14547 A11 2.00147 0.00104 0.00045 -0.00425 -0.00401 1.99746 A12 2.13703 -0.00112 0.00056 0.00286 0.00320 2.14024 A13 1.84625 -0.00021 0.01400 -0.00535 0.00865 1.85490 A14 1.98282 0.00046 0.00018 -0.00300 -0.00283 1.97999 A15 1.88405 -0.00004 0.00114 0.00088 0.00202 1.88606 A16 1.90295 -0.00019 -0.00080 -0.00143 -0.00226 1.90069 A17 1.89141 -0.00037 0.00172 -0.00120 0.00054 1.89195 A18 1.93845 0.00002 -0.00177 0.00269 0.00091 1.93935 A19 1.85929 0.00009 -0.00039 0.00238 0.00201 1.86130 A20 1.94239 -0.00009 -0.00130 -0.00075 -0.00201 1.94038 A21 1.92276 -0.00012 -0.00031 0.00071 0.00058 1.92335 A22 1.92475 0.00021 0.00070 -0.00159 -0.00090 1.92385 A23 1.86158 0.00014 0.00367 -0.00058 0.00309 1.86467 A24 1.92244 -0.00012 -0.00260 0.00232 -0.00032 1.92212 A25 1.88820 -0.00003 -0.00022 -0.00004 -0.00028 1.88791 A26 2.14708 -0.00021 -0.00159 0.00204 0.00047 2.14755 A27 1.99892 0.00041 0.00094 -0.00104 -0.00009 1.99883 A28 2.13666 -0.00021 0.00077 -0.00110 -0.00031 2.13634 A29 2.12307 0.00017 0.00191 0.00424 0.00583 2.12891 A30 2.07605 -0.00005 -0.00333 -0.00065 -0.00429 2.07176 A31 2.08198 -0.00014 0.00088 -0.00559 -0.00502 2.07696 A32 1.89527 0.00004 -0.00075 -0.00039 -0.00096 1.89431 A33 1.98613 0.00059 0.00086 0.00268 0.00354 1.98966 A34 1.81632 0.00001 0.00516 0.00525 0.01041 1.82673 A35 2.02163 -0.00086 0.00377 -0.00428 -0.00030 2.02133 A36 1.83983 0.00030 -0.00609 0.00337 -0.00261 1.83722 A37 1.88750 -0.00001 -0.00368 -0.00560 -0.00956 1.87794 A38 2.09774 0.00068 -0.00165 0.00157 -0.00032 2.09742 A39 2.04174 -0.00105 -0.00078 -0.00294 -0.00397 2.03777 A40 2.14370 0.00037 0.00260 0.00132 0.00366 2.14736 A41 2.00074 -0.00005 -0.00151 -0.00297 -0.00447 1.99627 A42 1.94191 0.00009 0.00217 -0.00096 0.00124 1.94315 A43 1.91223 -0.00020 -0.00097 -0.00228 -0.00327 1.90896 A44 1.82344 0.00017 0.00065 0.00747 0.00815 1.83159 A45 1.89494 0.00001 -0.00258 -0.00097 -0.00359 1.89136 A46 1.88571 0.00000 0.00243 0.00021 0.00262 1.88833 A47 1.68680 -0.00079 -0.00166 -0.00253 -0.00419 1.68261 A48 2.12302 0.00043 0.00153 0.00711 0.00866 2.13168 A49 2.10750 -0.00024 -0.00142 -0.00251 -0.00392 2.10358 A50 2.05120 -0.00018 -0.00064 -0.00389 -0.00452 2.04668 A51 1.94153 0.00029 0.00302 0.00882 0.01195 1.95348 A52 1.92986 -0.00012 -0.00357 -0.00037 -0.00385 1.92601 A53 1.88285 0.00011 0.00187 0.00381 0.00565 1.88850 A54 1.89461 -0.00023 -0.00523 -0.00420 -0.00929 1.88532 A55 1.90570 0.00003 0.00149 -0.00542 -0.00395 1.90175 A56 1.90903 -0.00009 0.00232 -0.00284 -0.00064 1.90839 A57 2.20576 -0.00026 0.00184 -0.00053 0.00125 2.20701 A58 1.92563 0.00087 -0.00097 -0.00352 -0.00455 1.92108 A59 2.15178 -0.00061 -0.00086 0.00401 0.00309 2.15487 A60 1.86055 -0.00005 0.01286 -0.00440 0.00846 1.86901 D1 -0.96754 0.00021 0.00377 0.00626 0.00987 -0.95767 D2 3.14109 -0.00030 0.00368 0.00888 0.01243 -3.12966 D3 1.01135 0.00018 0.00331 0.00922 0.01282 1.02417 D4 -2.99644 0.00019 0.00115 0.00433 0.00533 -2.99111 D5 1.11219 -0.00032 0.00107 0.00695 0.00788 1.12007 D6 -1.01755 0.00017 0.00070 0.00728 0.00827 -1.00928 D7 1.10552 -0.00019 -0.01593 -0.02575 -0.04168 1.06384 D8 -2.00906 -0.00033 -0.02381 -0.05138 -0.07519 -2.08426 D9 -3.06665 -0.00007 -0.01227 -0.02693 -0.03925 -3.10590 D10 0.10195 -0.00021 -0.02016 -0.05256 -0.07276 0.02919 D11 -0.97795 0.00005 -0.01350 -0.03083 -0.04429 -1.02224 D12 2.19065 -0.00009 -0.02138 -0.05647 -0.07780 2.11285 D13 -3.00088 0.00044 -0.02622 0.02905 0.00284 -2.99803 D14 -0.90292 0.00024 -0.02311 0.02625 0.00314 -0.89978 D15 1.11026 0.00022 -0.02338 0.02879 0.00541 1.11566 D16 1.21861 0.00043 -0.02951 0.02914 -0.00035 1.21826 D17 -2.96661 0.00023 -0.02640 0.02635 -0.00006 -2.96667 D18 -0.95344 0.00021 -0.02667 0.02888 0.00221 -0.95123 D19 -0.82734 0.00002 -0.02826 0.03208 0.00382 -0.82352 D20 1.27062 -0.00018 -0.02516 0.02929 0.00411 1.27474 D21 -2.99939 -0.00020 -0.02543 0.03182 0.00638 -2.99301 D22 3.10705 0.00017 0.00104 0.01844 0.01948 3.12653 D23 -0.00765 0.00001 -0.00682 -0.00706 -0.01388 -0.02154 D24 -3.13800 0.00002 0.01728 0.03347 0.05076 -3.08724 D25 1.08405 -0.00003 0.01364 0.03420 0.04781 1.13186 D26 -0.99902 -0.00005 0.01355 0.03481 0.04836 -0.95067 D27 1.05139 0.00004 0.01452 0.03511 0.04964 1.10103 D28 -1.00975 -0.00001 0.01089 0.03584 0.04669 -0.96306 D29 -3.09282 -0.00004 0.01079 0.03644 0.04724 -3.04558 D30 -0.98523 0.00013 0.01492 0.03142 0.04637 -0.93886 D31 -3.04636 0.00009 0.01128 0.03215 0.04341 -3.00295 D32 1.15375 0.00006 0.01119 0.03275 0.04396 1.19771 D33 -1.63079 0.00031 0.00462 0.02436 0.02902 -1.60176 D34 1.47650 0.00011 0.01041 0.02087 0.03141 1.50792 D35 0.46688 0.00020 0.00623 0.02443 0.03051 0.49740 D36 -2.70901 0.00000 0.01202 0.02094 0.03290 -2.67611 D37 2.51208 0.00019 0.00652 0.02527 0.03176 2.54384 D38 -0.66381 -0.00001 0.01231 0.02178 0.03415 -0.62966 D39 3.09585 -0.00003 -0.00845 -0.01212 -0.02048 3.07537 D40 0.02413 0.00027 0.00239 0.02150 0.02393 0.04806 D41 -0.07982 -0.00023 -0.00253 -0.01552 -0.01809 -0.09791 D42 3.13164 0.00007 0.00831 0.01810 0.02632 -3.12522 D43 -2.10885 -0.00068 -0.02694 -0.06146 -0.08840 -2.19725 D44 1.89497 -0.00002 -0.03285 -0.05747 -0.09006 1.80491 D45 -0.15539 -0.00032 -0.03129 -0.05538 -0.08691 -0.24230 D46 0.96264 -0.00099 -0.03791 -0.09499 -0.13291 0.82973 D47 -1.31672 -0.00032 -0.04381 -0.09100 -0.13457 -1.45129 D48 2.91610 -0.00062 -0.04226 -0.08891 -0.13142 2.78468 D49 0.76684 -0.00047 -0.02596 -0.08064 -0.10665 0.66019 D50 -2.37754 -0.00063 -0.04013 -0.10072 -0.14082 -2.51836 D51 3.02667 -0.00034 -0.02204 -0.08084 -0.10286 2.92381 D52 -0.11772 -0.00050 -0.03621 -0.10092 -0.13703 -0.25474 D53 -1.17089 -0.00065 -0.02876 -0.08802 -0.11687 -1.28776 D54 1.96791 -0.00080 -0.04293 -0.10809 -0.15104 1.81687 D55 -0.88184 -0.00040 0.02641 0.00299 0.02945 -0.85239 D56 1.18225 -0.00015 0.02786 0.00993 0.03784 1.22008 D57 -3.01691 -0.00023 0.03160 0.00812 0.03975 -2.97716 D58 -3.09686 -0.00022 0.02279 0.00495 0.02779 -3.06907 D59 -1.03278 0.00003 0.02424 0.01190 0.03618 -0.99660 D60 1.05126 -0.00004 0.02798 0.01009 0.03809 1.08935 D61 1.12690 -0.00006 0.03081 0.00739 0.03814 1.16503 D62 -3.09220 0.00019 0.03227 0.01434 0.04652 -3.04568 D63 -1.00817 0.00012 0.03600 0.01252 0.04844 -0.95973 D64 -3.10763 -0.00006 0.04648 0.01426 0.06074 -3.04688 D65 -0.02559 0.00009 0.03648 0.02863 0.06522 0.03963 D66 0.03110 -0.00022 0.03199 -0.00639 0.02550 0.05660 D67 3.11314 -0.00007 0.02199 0.00798 0.02997 -3.14008 D68 -0.71271 0.00024 0.04743 0.08222 0.12963 -0.58309 D69 -2.84261 0.00004 0.04505 0.07993 0.12502 -2.71759 D70 1.43169 -0.00005 0.04319 0.07644 0.11961 1.55130 D71 -2.16682 -0.00021 -0.01485 -0.00755 -0.02249 -2.18931 D72 2.00977 -0.00004 -0.00826 -0.00787 -0.01609 1.99369 D73 -0.07712 0.00007 -0.00991 -0.00655 -0.01652 -0.09364 D74 1.03248 -0.00035 -0.00530 -0.02151 -0.02682 1.00566 D75 -1.07411 -0.00018 0.00129 -0.02183 -0.02042 -1.09453 D76 3.12218 -0.00007 -0.00036 -0.02050 -0.02086 3.10133 D77 2.17488 0.00068 0.04104 0.09032 0.13138 2.30626 D78 -0.97121 0.00058 0.03568 0.07798 0.11367 -0.85753 D79 -1.98110 0.00057 0.03529 0.09268 0.12793 -1.85317 D80 1.15600 0.00047 0.02993 0.08033 0.11022 1.26622 D81 0.09881 0.00035 0.03587 0.08366 0.11955 0.21836 D82 -3.04728 0.00025 0.03051 0.07131 0.10184 -2.94544 D83 3.12395 0.00009 0.00217 0.00781 0.00997 3.13392 D84 -0.02197 0.00000 -0.00302 -0.00409 -0.00711 -0.02908 Item Value Threshold Converged? Maximum Force 0.002404 0.002500 YES RMS Force 0.000515 0.001667 YES Maximum Displacement 0.525614 0.010000 NO RMS Displacement 0.112638 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469421 0.000000 3 C 2.384024 1.533284 0.000000 4 O 2.875839 2.415378 1.210507 0.000000 5 O 3.381128 2.436881 1.362988 2.258802 0.000000 6 C 2.456708 1.530707 2.586008 3.720260 2.751472 7 C 3.842674 2.567908 3.222077 4.329859 3.043891 8 C 4.984031 3.908524 4.571861 5.736320 4.121040 9 O 5.631030 4.675579 5.570170 6.711261 5.273018 10 N 5.587512 4.566136 4.886589 6.061418 4.074732 11 C 6.892262 5.962924 6.303325 7.478277 5.423292 12 C 7.959228 6.898390 6.957389 8.051159 5.899648 13 O 8.047620 6.836948 6.776821 7.791869 5.730498 14 C 7.138252 6.485204 6.887252 8.074456 6.024202 15 S 6.281880 5.931509 6.653627 7.839710 6.095186 16 N 9.014802 8.050072 8.046808 9.128216 6.910088 17 C 10.216818 9.181603 9.024288 10.032657 7.818698 18 C 10.711492 9.770024 9.443575 10.387333 8.152430 19 O 11.189702 10.216550 9.720492 10.568614 8.389264 20 O 10.817712 10.023930 9.789547 10.776880 8.523243 21 H 1.018788 2.039734 2.510626 2.537875 3.716277 22 H 1.018635 2.044559 3.284537 3.790482 4.251428 23 H 2.160285 1.106180 2.104266 2.672592 3.114471 24 H 4.077024 3.258184 1.887847 2.291516 0.978910 25 H 2.613479 2.142364 3.497173 4.533243 3.825041 26 H 2.723161 2.150697 2.786139 3.953308 2.590616 27 H 4.143234 2.861779 3.684399 4.637939 3.794159 28 H 4.177268 2.782962 2.876601 3.917222 2.414802 29 H 5.368219 4.323701 4.338729 5.469583 3.336072 30 H 7.250940 6.296354 6.822812 8.002441 6.088890 31 H 7.139319 6.555247 6.758455 7.899975 5.780950 32 H 8.186448 7.538932 7.969905 9.158844 7.096680 33 H 9.117377 8.283154 8.365285 9.478845 7.257533 34 H 11.065278 10.032310 9.971766 11.007357 8.805363 35 H 10.125545 8.985208 8.746976 9.699261 7.549323 36 H 11.264621 10.525067 10.190180 11.123906 8.894248 37 H 6.195688 5.699141 6.606353 7.803044 6.188140 6 7 8 9 10 6 C 0.000000 7 C 1.540863 0.000000 8 C 2.529338 1.525006 0.000000 9 O 3.282977 2.422807 1.226538 0.000000 10 N 3.229454 2.438981 1.372903 2.279036 0.000000 11 C 4.558879 3.809216 2.465728 2.804827 1.446313 12 C 5.647674 4.694522 3.559904 4.011424 2.439034 13 O 5.736648 4.561276 3.663556 4.197719 2.761927 14 C 5.047420 4.731199 3.455228 3.675562 2.505742 15 S 4.479687 4.622017 3.520759 3.505728 3.162600 16 N 6.788272 5.973580 4.809781 5.190286 3.611104 17 C 8.011440 7.094960 6.031504 6.435072 4.858236 18 C 8.692554 7.946483 7.009413 7.558048 5.716027 19 O 9.270033 8.508119 7.729296 8.383360 6.440416 20 O 8.876817 8.315886 7.293531 7.781102 5.971508 21 H 3.339884 4.591465 5.852872 6.528377 6.451942 22 H 2.683156 4.064044 5.083512 5.519428 5.851856 23 H 2.158914 2.708998 4.160813 4.786456 5.030760 24 H 3.727459 3.933966 4.974298 6.154665 4.793645 25 H 1.097611 2.155628 2.776847 3.129431 3.690819 26 H 1.094204 2.187780 2.743933 3.616348 2.989516 27 H 2.176074 1.094023 2.118744 2.562242 3.287968 28 H 2.177449 1.095370 2.162225 3.236034 2.579023 29 H 3.200773 2.541819 2.059141 3.166027 1.010950 30 H 4.845780 3.964569 2.468024 2.315895 2.024767 31 H 5.237268 5.072647 4.015739 4.486223 2.872385 32 H 6.075214 5.682126 4.303401 4.307924 3.423216 33 H 6.959166 6.321687 5.084860 5.383870 3.885844 34 H 8.794216 7.838206 6.661237 6.890950 5.579840 35 H 7.909633 6.857203 5.926224 6.392312 4.838796 36 H 9.451633 8.973931 8.039458 8.599393 6.688934 37 H 4.185489 4.085197 2.852538 2.435663 2.954450 11 12 13 14 15 11 C 0.000000 12 C 1.557261 0.000000 13 O 2.413804 1.220794 0.000000 14 C 1.540824 2.624664 3.737949 0.000000 15 S 2.850308 4.286102 5.250300 1.844868 0.000000 16 N 2.494815 1.370299 2.278589 2.868941 4.707779 17 C 3.868128 2.473485 2.818537 4.314562 6.156993 18 C 4.847159 3.581082 3.968542 4.993517 6.801760 19 O 5.756227 4.412914 4.545784 6.014089 7.800350 20 O 4.979830 4.041880 4.753327 4.696778 6.396510 21 H 7.797350 8.785448 8.793507 8.092903 7.287702 22 H 7.087325 8.278812 8.418433 7.285215 6.229637 23 H 6.435296 7.321661 7.122194 7.129390 6.612686 24 H 6.074493 6.357776 6.109315 6.681270 6.893618 25 H 4.848015 6.119374 6.314065 5.192390 4.284539 26 H 4.225096 5.322993 5.578624 4.464114 3.910307 27 H 4.533922 5.380295 5.117739 5.549738 5.363187 28 H 3.984991 4.539713 4.214711 5.026639 5.233975 29 H 2.128759 2.666713 2.835607 3.006009 3.748631 30 H 1.097391 2.128191 2.767867 2.144959 3.077114 31 H 2.191737 2.881769 3.979306 1.095882 2.376362 32 H 2.166355 2.891233 4.077899 1.095145 2.424071 33 H 2.636298 2.073729 3.174239 2.433833 4.238907 34 H 4.431151 3.158705 3.529554 4.792140 6.594970 35 H 4.076074 2.529766 2.363634 4.849637 6.654428 36 H 5.797879 4.887348 5.543350 5.440174 7.061272 37 H 2.747961 4.280795 5.067705 2.404936 1.350598 16 17 18 19 20 16 N 0.000000 17 C 1.455518 0.000000 18 C 2.468631 1.523137 0.000000 19 O 3.502326 2.440523 1.205751 0.000000 20 O 2.764050 2.372376 1.369782 2.269721 0.000000 21 H 9.853994 11.003712 11.456894 11.862578 11.609474 22 H 9.350718 10.615418 11.199849 11.759575 11.260911 23 H 8.560249 9.647687 10.347532 10.780696 10.698355 24 H 7.290139 8.063831 8.264707 8.363646 8.695064 25 H 7.235983 8.538380 9.297333 9.972320 9.391617 26 H 6.322220 7.572959 8.108869 8.693635 8.181187 27 H 6.711185 7.783979 8.748822 9.308288 9.184146 28 H 5.812644 6.786071 7.545647 7.971160 8.040488 29 H 3.750376 4.868012 5.518377 6.096085 5.838099 30 H 3.052183 4.326774 5.509987 6.463824 5.672373 31 H 2.889943 4.233598 4.585121 5.525294 4.177729 32 H 2.744533 4.092293 4.820184 5.948491 4.386593 33 H 1.008996 2.117127 2.761581 3.910022 2.533317 34 H 2.106935 1.099052 2.136264 3.041686 2.717532 35 H 2.072202 1.088762 2.140811 2.603143 3.289781 36 H 3.673739 3.216761 1.902698 2.323298 0.978094 37 H 4.961246 6.394099 7.291356 8.295632 7.074449 21 22 23 24 25 21 H 0.000000 22 H 1.638470 0.000000 23 H 2.436285 2.437010 0.000000 24 H 4.227683 5.016790 3.845634 0.000000 25 H 3.562083 2.407173 2.552144 4.795590 0.000000 26 H 3.640654 3.094385 3.056180 3.523547 1.757858 27 H 4.793715 4.205228 2.566708 4.635415 2.459335 28 H 4.786421 4.620656 2.942343 3.163130 3.067125 29 H 6.155499 5.801785 4.882892 3.948884 3.913413 30 H 8.173780 7.316170 6.626218 6.806168 4.953697 31 H 8.050072 7.407115 7.314437 6.330559 5.527491 32 H 9.153229 8.282889 8.143842 7.734298 6.144495 33 H 9.998182 9.406470 8.872530 7.683418 7.313476 34 H 11.885175 11.399355 10.461674 9.095568 9.233172 35 H 10.858183 10.561476 9.360978 7.739871 8.510180 36 H 12.019714 11.759182 11.247865 8.982167 10.010287 37 H 7.206658 6.019010 6.179805 7.063555 3.828780 26 27 28 29 30 26 H 0.000000 27 H 3.085639 0.000000 28 H 2.585968 1.773158 0.000000 29 H 2.813430 3.523437 2.304531 0.000000 30 H 4.714458 4.460337 4.317320 2.927606 0.000000 31 H 4.476230 6.013682 5.206337 3.010451 3.069318 32 H 5.534403 6.419929 5.993859 3.980913 2.433276 33 H 6.396091 7.107813 6.281097 4.094487 3.199283 34 H 8.393721 8.457233 7.616760 5.734801 4.675551 35 H 7.576501 7.471588 6.434337 4.776672 4.488764 36 H 8.695339 9.884665 8.643166 6.451497 6.558010 37 H 3.945997 4.604765 4.860664 3.792994 2.518737 31 32 33 34 35 31 H 0.000000 32 H 1.774747 0.000000 33 H 2.390013 2.074322 0.000000 34 H 4.857238 4.334715 2.511740 0.000000 35 H 4.820111 4.788306 2.970841 1.784935 0.000000 36 H 4.786313 5.190942 3.440956 3.579772 4.015903 37 H 3.271545 2.882000 4.678356 6.758180 6.751157 36 37 36 H 0.000000 37 H 7.840357 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.438087 0.019124 -1.120160 2 6 0 4.561228 -0.440177 -0.034177 3 6 0 4.295108 -1.919991 -0.334663 4 8 0 5.175295 -2.749340 -0.387361 5 8 0 2.982015 -2.228531 -0.530431 6 6 0 3.313217 0.443210 0.037636 7 6 0 2.433748 0.162734 1.271381 8 6 0 1.169294 1.015033 1.251788 9 8 0 1.096050 2.115445 1.788561 10 7 0 0.124522 0.468529 0.548478 11 6 0 -1.174992 1.100933 0.492340 12 6 0 -2.248437 0.067493 0.944865 13 8 0 -2.004918 -0.713142 1.851312 14 6 0 -1.461347 1.827866 -0.835706 15 16 0 -0.110054 2.952492 -1.394958 16 7 0 -3.461891 0.120564 0.310490 17 6 0 -4.585538 -0.710059 0.717937 18 6 0 -5.139642 -1.526345 -0.442490 19 8 0 -5.393130 -2.705108 -0.432597 20 8 0 -5.346715 -0.718305 -1.528996 21 1 0 6.256132 -0.586834 -1.159479 22 1 0 5.771371 0.957759 -0.906844 23 1 0 5.055490 -0.441683 0.955438 24 1 0 2.951485 -3.187505 -0.724599 25 1 0 3.639327 1.490573 0.075490 26 1 0 2.742218 0.326007 -0.888380 27 1 0 2.974661 0.419248 2.187078 28 1 0 2.171473 -0.899842 1.315883 29 1 0 0.241070 -0.449121 0.140612 30 1 0 -1.150031 1.858053 1.286326 31 1 0 -1.595786 1.116679 -1.658565 32 1 0 -2.380558 2.415040 -0.737631 33 1 0 -3.621626 0.780581 -0.435791 34 1 0 -5.398929 -0.085582 1.113336 35 1 0 -4.241673 -1.389526 1.496066 36 1 0 -5.693942 -1.285017 -2.246589 37 1 0 0.290554 3.331453 -0.162068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4168390 0.1232560 0.1087879 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1708.6275805605 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.11632770 A.U. after 13 cycles Convg = 0.8371D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006929347 RMS 0.001127709 Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 6.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00238 0.00287 0.00334 0.00451 Eigenvalues --- 0.00748 0.01381 0.01424 0.01442 0.01590 Eigenvalues --- 0.01761 0.02063 0.02094 0.02215 0.02279 Eigenvalues --- 0.02457 0.02630 0.02963 0.03050 0.03727 Eigenvalues --- 0.03973 0.03979 0.04064 0.04412 0.04461 Eigenvalues --- 0.04496 0.04715 0.04767 0.05123 0.05283 Eigenvalues --- 0.05458 0.05572 0.05840 0.07138 0.07202 Eigenvalues --- 0.07601 0.08453 0.09480 0.10176 0.11683 Eigenvalues --- 0.12457 0.12843 0.13351 0.14017 0.15871 Eigenvalues --- 0.15988 0.15997 0.16001 0.16018 0.16070 Eigenvalues --- 0.16824 0.18219 0.18247 0.19187 0.20378 Eigenvalues --- 0.21284 0.21924 0.22011 0.22079 0.22423 Eigenvalues --- 0.23072 0.24703 0.24927 0.24992 0.24999 Eigenvalues --- 0.25023 0.25151 0.25357 0.25549 0.26100 Eigenvalues --- 0.26945 0.27262 0.27480 0.31130 0.34189 Eigenvalues --- 0.34217 0.34250 0.34311 0.34323 0.34334 Eigenvalues --- 0.34492 0.34553 0.34623 0.34744 0.35858 Eigenvalues --- 0.37335 0.37951 0.38647 0.39505 0.43899 Eigenvalues --- 0.43923 0.45328 0.47092 0.60978 0.62488 Eigenvalues --- 0.66476 0.67637 0.73787 0.76665 0.87406 Eigenvalues --- 0.92220 0.92422 0.94021 0.94438 1.03229 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.46893 -0.44238 0.26806 -0.05882 -0.27198 DIIS coeff's: -0.16441 0.21059 -0.00999 Cosine: 0.847 > 0.490 Length: 1.095 GDIIS step was calculated using 8 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.14966704 RMS(Int)= 0.01158997 Iteration 2 RMS(Cart)= 0.03581869 RMS(Int)= 0.00046325 Iteration 3 RMS(Cart)= 0.00106956 RMS(Int)= 0.00022459 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00022459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77680 0.00055 -0.00414 -0.00198 -0.00612 2.77068 R2 1.92523 0.00020 -0.00018 -0.00034 -0.00053 1.92470 R3 1.92494 0.00003 -0.00000 -0.00054 -0.00055 1.92439 R4 2.89749 -0.00018 0.00227 -0.00138 0.00089 2.89837 R5 2.89262 0.00185 0.00151 0.00021 0.00172 2.89434 R6 2.09038 0.00024 0.00028 0.00150 0.00178 2.09216 R7 2.28753 -0.00125 -0.00081 -0.00116 -0.00197 2.28556 R8 2.57567 -0.00605 0.01022 0.00538 0.01560 2.59127 R9 1.84987 -0.00208 0.00089 -0.00321 -0.00233 1.84755 R10 2.91181 0.00077 0.00091 -0.00002 0.00088 2.91269 R11 2.07418 -0.00011 -0.00001 -0.00034 -0.00035 2.07383 R12 2.06775 -0.00005 -0.00015 -0.00001 -0.00016 2.06758 R13 2.88184 -0.00156 0.00050 -0.00279 -0.00229 2.87955 R14 2.06740 0.00023 -0.00008 0.00003 -0.00005 2.06736 R15 2.06995 -0.00097 -0.00094 0.00003 -0.00091 2.06904 R16 2.31782 0.00142 0.00089 0.00484 0.00573 2.32355 R17 2.59441 -0.00301 -0.00099 -0.00649 -0.00748 2.58693 R18 2.73314 -0.00042 0.00079 -0.00195 -0.00116 2.73198 R19 1.91042 -0.00046 -0.00167 -0.00077 -0.00243 1.90799 R20 2.94280 -0.00257 -0.00027 -0.00150 -0.00177 2.94103 R21 2.91174 0.00148 -0.00060 0.00327 0.00268 2.91441 R22 2.07377 0.00010 0.00116 0.00126 0.00243 2.07620 R23 2.30697 0.00057 0.00062 0.00264 0.00326 2.31023 R24 2.58949 -0.00248 -0.00278 -0.00602 -0.00880 2.58069 R25 3.48630 -0.00030 0.00303 0.00565 0.00867 3.49497 R26 2.07092 -0.00012 -0.00002 -0.00129 -0.00131 2.06961 R27 2.06952 0.00025 -0.00091 0.00050 -0.00041 2.06911 R28 2.55226 0.00016 0.00101 0.00069 0.00171 2.55397 R29 2.75053 -0.00207 -0.00078 -0.00412 -0.00490 2.74563 R30 1.90673 -0.00000 -0.00171 -0.00017 -0.00188 1.90485 R31 2.87831 -0.00064 -0.00112 -0.00248 -0.00361 2.87471 R32 2.07691 -0.00005 -0.00030 0.00194 0.00164 2.07855 R33 2.05746 0.00026 0.00042 0.00039 0.00081 2.05827 R34 2.27854 -0.00139 -0.00107 -0.00149 -0.00256 2.27598 R35 2.58851 -0.00693 0.01211 0.00726 0.01937 2.60788 R36 1.84833 -0.00216 0.00071 -0.00335 -0.00265 1.84568 A1 1.89839 0.00023 0.00124 0.00092 0.00216 1.90055 A2 1.90551 0.00010 0.00189 0.00102 0.00292 1.90843 A3 1.86861 -0.00015 0.00105 0.00285 0.00390 1.87252 A4 1.83424 -0.00123 0.00274 0.00221 0.00494 1.83918 A5 1.91858 -0.00052 0.00213 -0.00035 0.00209 1.92067 A6 1.97683 0.00020 -0.00422 0.00326 -0.00078 1.97605 A7 2.00940 0.00250 -0.00084 -0.00009 -0.00087 2.00853 A8 1.82509 -0.00028 0.00112 -0.00387 -0.00296 1.82213 A9 1.89981 -0.00058 -0.00182 -0.00105 -0.00252 1.89730 A10 2.14547 0.00009 -0.00122 0.00226 0.00094 2.14642 A11 1.99746 0.00279 0.00175 -0.00238 -0.00072 1.99674 A12 2.14024 -0.00287 -0.00032 0.00015 -0.00026 2.13997 A13 1.85490 -0.00203 0.01653 -0.01143 0.00510 1.86000 A14 1.97999 0.00178 0.00107 -0.00290 -0.00184 1.97815 A15 1.88606 -0.00046 0.00037 0.00272 0.00309 1.88915 A16 1.90069 -0.00039 -0.00062 0.00028 -0.00036 1.90033 A17 1.89195 -0.00096 -0.00063 0.00023 -0.00038 1.89157 A18 1.93935 -0.00026 -0.00017 -0.00057 -0.00074 1.93862 A19 1.86130 0.00020 -0.00007 0.00054 0.00048 1.86179 A20 1.94038 -0.00004 -0.00110 -0.00223 -0.00330 1.93708 A21 1.92335 -0.00018 -0.00054 -0.00030 -0.00070 1.92265 A22 1.92385 0.00037 0.00076 -0.00061 0.00015 1.92400 A23 1.86467 0.00002 0.00418 0.00079 0.00498 1.86965 A24 1.92212 -0.00020 -0.00258 0.00284 0.00022 1.92234 A25 1.88791 0.00002 -0.00078 -0.00039 -0.00118 1.88673 A26 2.14755 -0.00029 -0.00173 -0.00037 -0.00210 2.14545 A27 1.99883 0.00052 0.00160 0.00048 0.00209 2.00093 A28 2.13634 -0.00025 0.00005 0.00019 0.00025 2.13659 A29 2.12891 -0.00007 0.00495 0.00567 0.00905 2.13795 A30 2.07176 0.00016 -0.00474 -0.00274 -0.00908 2.06268 A31 2.07696 -0.00016 -0.00185 -0.01066 -0.01408 2.06287 A32 1.89431 -0.00072 -0.00119 -0.01016 -0.01115 1.88316 A33 1.98966 0.00211 0.00252 0.00548 0.00794 1.99760 A34 1.82673 -0.00049 0.00963 0.00812 0.01780 1.84453 A35 2.02133 -0.00193 0.00112 -0.00775 -0.00649 2.01484 A36 1.83722 0.00089 -0.00605 0.01027 0.00431 1.84153 A37 1.87794 0.00021 -0.00611 -0.00349 -0.00993 1.86802 A38 2.09742 0.00161 -0.00119 0.00340 0.00209 2.09951 A39 2.03777 -0.00121 -0.00236 -0.00066 -0.00314 2.03463 A40 2.14736 -0.00037 0.00330 -0.00274 0.00044 2.14780 A41 1.99627 0.00164 -0.00133 0.00177 0.00040 1.99667 A42 1.94315 -0.00052 0.00244 -0.00550 -0.00307 1.94008 A43 1.90896 -0.00033 -0.00290 -0.00118 -0.00414 1.90482 A44 1.83159 -0.00008 0.00427 0.01251 0.01680 1.84839 A45 1.89136 -0.00085 -0.00418 -0.00772 -0.01196 1.87939 A46 1.88833 0.00008 0.00201 0.00035 0.00238 1.89070 A47 1.68261 -0.00041 -0.00352 -0.00121 -0.00473 1.67788 A48 2.13168 -0.00138 0.00577 0.00146 0.00720 2.13888 A49 2.10358 0.00068 -0.00369 0.00148 -0.00224 2.10134 A50 2.04668 0.00071 -0.00243 -0.00160 -0.00406 2.04262 A51 1.95348 0.00020 0.00586 0.01500 0.02088 1.97436 A52 1.92601 0.00028 -0.00430 0.00211 -0.00204 1.92398 A53 1.88850 -0.00027 0.00430 0.00226 0.00644 1.89495 A54 1.88532 -0.00022 -0.00677 -0.00791 -0.01458 1.87075 A55 1.90175 0.00040 0.00008 -0.00421 -0.00435 1.89739 A56 1.90839 -0.00039 0.00072 -0.00778 -0.00721 1.90118 A57 2.20701 -0.00066 0.00054 -0.00299 -0.00264 2.20437 A58 1.92108 0.00203 -0.00003 0.00046 0.00024 1.92132 A59 2.15487 -0.00137 -0.00059 0.00209 0.00132 2.15619 A60 1.86901 -0.00175 0.01536 -0.00932 0.00604 1.87505 D1 -0.95767 0.00103 0.00609 0.02256 0.02854 -0.92912 D2 -3.12966 -0.00093 0.00392 0.02148 0.02527 -3.10439 D3 1.02417 0.00007 0.00650 0.02081 0.02754 1.05171 D4 -2.99111 0.00103 0.00306 0.01808 0.02103 -2.97008 D5 1.12007 -0.00093 0.00088 0.01700 0.01776 1.13784 D6 -1.00928 0.00007 0.00347 0.01633 0.02002 -0.98925 D7 1.06384 -0.00085 -0.02821 -0.07272 -0.10091 0.96292 D8 -2.08426 0.00051 -0.03637 -0.06896 -0.10533 -2.18959 D9 -3.10590 -0.00089 -0.02363 -0.07163 -0.09529 3.08200 D10 0.02919 0.00048 -0.03179 -0.06788 -0.09970 -0.07051 D11 -1.02224 -0.00040 -0.02530 -0.07563 -0.10090 -1.12314 D12 2.11285 0.00097 -0.03347 -0.07187 -0.10532 2.00753 D13 -2.99803 0.00082 0.01094 0.02518 0.03613 -2.96191 D14 -0.89978 0.00041 0.01110 0.02552 0.03662 -0.86315 D15 1.11566 0.00019 0.01089 0.02776 0.03866 1.15432 D16 1.21826 0.00111 0.00616 0.02263 0.02880 1.24706 D17 -2.96667 0.00071 0.00632 0.02298 0.02930 -2.93737 D18 -0.95123 0.00049 0.00611 0.02522 0.03133 -0.91989 D19 -0.82352 0.00032 0.00652 0.02833 0.03483 -0.78869 D20 1.27474 -0.00008 0.00668 0.02867 0.03533 1.31007 D21 -2.99301 -0.00030 0.00646 0.03091 0.03737 -2.95564 D22 3.12653 -0.00057 0.00364 0.00559 0.00923 3.13576 D23 -0.02154 0.00080 -0.00452 0.00934 0.00483 -0.01671 D24 -3.08724 -0.00029 0.02818 0.03531 0.06351 -3.02373 D25 1.13186 -0.00017 0.02395 0.03592 0.05984 1.19170 D26 -0.95067 -0.00032 0.02467 0.03697 0.06165 -0.88902 D27 1.10103 -0.00018 0.02747 0.03356 0.06105 1.16207 D28 -0.96306 -0.00006 0.02324 0.03417 0.05738 -0.90568 D29 -3.04558 -0.00020 0.02396 0.03523 0.05919 -2.98640 D30 -0.93886 0.00031 0.02799 0.03309 0.06110 -0.87776 D31 -3.00295 0.00043 0.02376 0.03370 0.05744 -2.94551 D32 1.19771 0.00029 0.02448 0.03475 0.05925 1.25696 D33 -1.60176 0.00040 0.01602 0.02596 0.04204 -1.55972 D34 1.50792 0.00007 0.01556 0.03651 0.05218 1.56009 D35 0.49740 0.00017 0.01770 0.02480 0.04239 0.53979 D36 -2.67611 -0.00016 0.01724 0.03535 0.05253 -2.62358 D37 2.54384 0.00010 0.01766 0.02629 0.04394 2.58778 D38 -0.62966 -0.00023 0.01720 0.03684 0.05407 -0.57559 D39 3.07537 -0.00023 -0.01018 -0.03949 -0.04963 3.02574 D40 0.04806 0.00047 0.01162 0.04028 0.05192 0.09998 D41 -0.09791 -0.00056 -0.01055 -0.02903 -0.03960 -0.13751 D42 -3.12522 0.00013 0.01126 0.05074 0.06195 -3.06327 D43 -2.19725 -0.00067 -0.04973 -0.08493 -0.13473 -2.33198 D44 1.80491 0.00086 -0.05287 -0.06993 -0.12263 1.68229 D45 -0.24230 -0.00020 -0.05220 -0.07373 -0.12630 -0.36859 D46 0.82973 -0.00134 -0.07166 -0.16442 -0.23598 0.59375 D47 -1.45129 0.00019 -0.07481 -0.14942 -0.22388 -1.67517 D48 2.78468 -0.00087 -0.07413 -0.15322 -0.22755 2.55714 D49 0.66019 -0.00151 -0.05982 -0.15961 -0.21949 0.44070 D50 -2.51836 -0.00076 -0.07462 -0.15994 -0.23457 -2.75294 D51 2.92381 -0.00084 -0.05622 -0.16769 -0.22384 2.69996 D52 -0.25474 -0.00009 -0.07102 -0.16802 -0.23893 -0.49367 D53 -1.28776 -0.00106 -0.06754 -0.16933 -0.23694 -1.52470 D54 1.81687 -0.00031 -0.08233 -0.16966 -0.25202 1.56485 D55 -0.85239 -0.00102 0.00051 0.04152 0.04209 -0.81030 D56 1.22008 -0.00037 0.00697 0.05497 0.06198 1.28206 D57 -2.97716 -0.00081 0.00912 0.05121 0.06036 -2.91680 D58 -3.06907 -0.00019 -0.00156 0.05817 0.05669 -3.01238 D59 -0.99660 0.00046 0.00490 0.07163 0.07658 -0.92002 D60 1.08935 0.00002 0.00705 0.06786 0.07496 1.16430 D61 1.16503 -0.00029 0.00982 0.05236 0.06208 1.22712 D62 -3.04568 0.00036 0.01628 0.06581 0.08198 -2.96370 D63 -0.95973 -0.00008 0.01843 0.06205 0.08035 -0.87938 D64 -3.04688 -0.00119 0.04363 0.00192 0.04552 -3.00136 D65 0.03963 -0.00077 0.03992 0.03147 0.07149 0.11112 D66 0.05660 -0.00037 0.02840 0.00172 0.03002 0.08662 D67 -3.14008 0.00005 0.02469 0.03127 0.05598 -3.08409 D68 -0.58309 -0.00008 0.07686 0.03740 0.11425 -0.46884 D69 -2.71759 -0.00035 0.07149 0.03441 0.10588 -2.61172 D70 1.55130 -0.00002 0.06903 0.03132 0.10039 1.65169 D71 -2.18931 -0.00006 -0.01781 -0.01186 -0.02981 -2.21911 D72 1.99369 -0.00010 -0.01056 -0.01326 -0.02381 1.96988 D73 -0.09364 0.00038 -0.01138 -0.00640 -0.01777 -0.11141 D74 1.00566 -0.00047 -0.01434 -0.04059 -0.05499 0.95067 D75 -1.09453 -0.00051 -0.00709 -0.04198 -0.04899 -1.14352 D76 3.10133 -0.00003 -0.00791 -0.03513 -0.04295 3.05838 D77 2.30626 0.00034 0.07350 0.14343 0.21697 2.52324 D78 -0.85753 0.00024 0.06387 0.12157 0.18550 -0.67203 D79 -1.85317 0.00067 0.06751 0.15020 0.21760 -1.63557 D80 1.26622 0.00056 0.05788 0.12833 0.18613 1.45235 D81 0.21836 0.00029 0.06450 0.13403 0.19856 0.41692 D82 -2.94544 0.00019 0.05487 0.11217 0.16709 -2.77835 D83 3.13392 0.00021 0.00489 0.01677 0.02168 -3.12758 D84 -0.02908 0.00012 -0.00440 -0.00439 -0.00881 -0.03789 Item Value Threshold Converged? Maximum Force 0.006929 0.002500 NO RMS Force 0.001128 0.001667 YES Maximum Displacement 0.883517 0.010000 NO RMS Displacement 0.172616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466183 0.000000 3 C 2.386356 1.533753 0.000000 4 O 2.837378 2.415530 1.209465 0.000000 5 O 3.435324 2.443492 1.371241 2.265112 0.000000 6 C 2.456634 1.531618 2.586461 3.719797 2.754605 7 C 3.838072 2.567506 3.237168 4.370265 3.019819 8 C 4.981545 3.902875 4.549582 5.734108 4.047044 9 O 5.614454 4.675379 5.559944 6.729408 5.206895 10 N 5.610709 4.556477 4.832034 6.008546 3.968753 11 C 6.937507 5.964771 6.243128 7.413133 5.304951 12 C 7.934414 6.840264 6.818280 7.900784 5.689676 13 O 7.869180 6.642199 6.456134 7.456840 5.300781 14 C 7.222610 6.516164 6.866082 8.038481 5.971526 15 S 6.399558 5.984946 6.667358 7.840869 6.090219 16 N 9.102564 8.086898 8.033556 9.102358 6.855595 17 C 10.275062 9.192212 8.980558 9.973642 7.732289 18 C 10.954926 9.973876 9.629914 10.565356 8.319613 19 O 11.616513 10.615711 10.118135 10.965412 8.769807 20 O 10.994353 10.149019 9.917894 10.901415 8.649625 21 H 1.018508 2.038172 2.502299 2.483711 3.753646 22 H 1.018345 2.043502 3.285651 3.756619 4.298735 23 H 2.157626 1.107124 2.103026 2.706623 3.079898 24 H 4.124916 3.265299 1.897584 2.303400 0.977680 25 H 2.602014 2.145324 3.496937 4.529119 3.831320 26 H 2.742070 2.151169 2.772928 3.921016 2.607132 27 H 4.141807 2.887870 3.747180 4.746227 3.801843 28 H 4.161684 2.756301 2.876035 3.943360 2.381129 29 H 5.428872 4.324648 4.284448 5.404975 3.234571 30 H 7.353075 6.348935 6.805308 7.987817 5.994475 31 H 7.245251 6.611139 6.765271 7.882008 5.772815 32 H 8.268892 7.562372 7.942871 9.118810 7.036282 33 H 9.293263 8.392279 8.444348 9.547598 7.311526 34 H 11.077531 9.973505 9.858574 10.878285 8.652346 35 H 10.095528 8.925474 8.603128 9.533608 7.342301 36 H 11.568691 10.779496 10.469264 11.406072 9.181429 37 H 6.148914 5.582296 6.442533 7.639574 5.987892 6 7 8 9 10 6 C 0.000000 7 C 1.541331 0.000000 8 C 2.525866 1.523793 0.000000 9 O 3.260920 2.422926 1.229569 0.000000 10 N 3.253547 2.436312 1.368942 2.278275 0.000000 11 C 4.595266 3.807109 2.467896 2.814887 1.445699 12 C 5.647103 4.694632 3.599727 4.107304 2.427972 13 O 5.635273 4.515409 3.726210 4.407640 2.688878 14 C 5.092371 4.724296 3.408036 3.569580 2.512866 15 S 4.518124 4.582680 3.415174 3.283480 3.154450 16 N 6.862254 6.008684 4.835527 5.201533 3.648903 17 C 8.069243 7.125909 6.065641 6.474968 4.886363 18 C 8.908660 8.141332 7.144304 7.640377 5.857254 19 O 9.665939 8.895705 8.028214 8.618584 6.726363 20 O 8.993221 8.391901 7.285454 7.684943 6.000828 21 H 3.340192 4.588813 5.849031 6.524611 6.453928 22 H 2.693581 4.056595 5.101444 5.521483 5.908914 23 H 2.158540 2.692091 4.159099 4.815185 5.003283 24 H 3.728906 3.922345 4.900724 6.091305 4.669332 25 H 1.097426 2.155622 2.801951 3.125754 3.757959 26 H 1.094117 2.187598 2.713553 3.549464 3.010673 27 H 2.175960 1.093997 2.121414 2.574551 3.277530 28 H 2.177611 1.094890 2.160960 3.244530 2.562817 29 H 3.259682 2.532533 2.049143 3.160060 1.009663 30 H 4.930835 3.986115 2.512897 2.400877 2.038600 31 H 5.306989 5.105316 3.995336 4.400460 2.905329 32 H 6.110252 5.657284 4.245099 4.188284 3.421162 33 H 7.084400 6.375111 5.093702 5.324033 3.948408 34 H 8.789781 7.768615 6.613314 6.850911 5.550488 35 H 7.922248 6.881897 5.991494 6.518323 4.852123 36 H 9.676354 9.158092 8.108397 8.555310 6.796206 37 H 4.056339 3.868602 2.600768 2.096916 2.813132 11 12 13 14 15 11 C 0.000000 12 C 1.556325 0.000000 13 O 2.415818 1.222522 0.000000 14 C 1.542240 2.619714 3.708392 0.000000 15 S 2.855811 4.284432 5.221317 1.849458 0.000000 16 N 2.487735 1.365642 2.276192 2.905757 4.742510 17 C 3.859958 2.472045 2.823020 4.346988 6.189757 18 C 4.876514 3.603310 3.990361 5.014096 6.837304 19 O 5.887624 4.523127 4.663104 6.104527 7.917354 20 O 4.890813 3.962760 4.680750 4.599337 6.313356 21 H 7.817937 8.724734 8.565760 8.157415 7.397172 22 H 7.179339 8.307470 8.314644 7.416041 6.393909 23 H 6.420976 7.252721 6.940868 7.144039 6.652626 24 H 5.923038 6.098199 5.606487 6.596567 6.866506 25 H 4.941939 6.183398 6.308165 5.281354 4.359724 26 H 4.255608 5.303787 5.426398 4.512282 3.959466 27 H 4.520782 5.393629 5.139874 5.518041 5.286167 28 H 3.961897 4.504484 4.081704 5.027856 5.216335 29 H 2.118662 2.562289 2.522749 3.095573 3.858771 30 H 1.098676 2.131627 2.866578 2.139641 3.107175 31 H 2.190260 2.840961 3.864719 1.095188 2.393757 32 H 2.164394 2.915373 4.115184 1.094927 2.418561 33 H 2.627328 2.067400 3.170050 2.498308 4.297578 34 H 4.401357 3.147806 3.527798 4.867863 6.661574 35 H 4.082773 2.540252 2.379561 4.868544 6.674941 36 H 5.754014 4.845088 5.502697 5.363586 7.002030 37 H 2.708011 4.256876 5.037591 2.404448 1.351501 16 17 18 19 20 16 N 0.000000 17 C 1.452924 0.000000 18 C 2.482141 1.521229 0.000000 19 O 3.564867 2.435998 1.204394 0.000000 20 O 2.708774 2.379161 1.380031 2.278543 0.000000 21 H 9.911002 11.025466 11.678410 12.274256 11.773898 22 H 9.474453 10.710219 11.459919 12.193231 11.446117 23 H 8.560934 9.619990 10.515869 11.150377 10.782561 24 H 7.197223 7.933906 8.408549 8.729801 8.815132 25 H 7.348969 8.637245 9.520450 10.360353 9.502934 26 H 6.411038 7.643712 8.335272 9.088643 8.320705 27 H 6.721752 7.797847 8.922850 9.684488 9.224721 28 H 5.846509 6.810919 7.779963 8.415352 8.174826 29 H 3.792615 4.872094 5.710455 6.442257 5.970962 30 H 2.941797 4.224107 5.423679 6.476523 5.458659 31 H 2.962654 4.290621 4.654259 5.659941 4.155724 32 H 2.764429 4.122338 4.774329 5.942461 4.209534 33 H 1.008003 2.111486 2.756051 3.940585 2.457302 34 H 2.103885 1.099922 2.124324 2.954354 2.800918 35 H 2.074944 1.089191 2.136263 2.617399 3.277310 36 H 3.646428 3.223355 1.914678 2.339480 0.976693 37 H 4.953208 6.387666 7.291580 8.379684 6.960540 21 22 23 24 25 21 H 0.000000 22 H 1.640371 0.000000 23 H 2.444368 2.429403 0.000000 24 H 4.260960 5.058405 3.821044 0.000000 25 H 3.560293 2.410769 2.568325 4.798967 0.000000 26 H 3.648360 3.134215 3.053879 3.526374 1.757957 27 H 4.809936 4.181159 2.588348 4.664380 2.438563 28 H 4.760588 4.596743 2.868899 3.148935 3.064169 29 H 6.179867 5.892252 4.833472 3.817990 4.011474 30 H 8.254410 7.470248 6.661818 6.676829 5.111462 31 H 8.133373 7.555417 7.354105 6.286292 5.628048 32 H 9.217160 8.412333 8.147051 7.642355 6.224506 33 H 10.151305 9.608563 8.932957 7.710336 7.463079 34 H 11.856817 11.448679 10.341887 8.901417 9.278615 35 H 10.781080 10.582026 9.280247 7.468913 8.581669 36 H 12.321269 12.059789 11.461996 9.276804 10.212136 37 H 7.153154 6.032133 6.054788 6.847647 3.768724 26 27 28 29 30 26 H 0.000000 27 H 3.081903 0.000000 28 H 2.608125 1.771988 0.000000 29 H 2.916435 3.492296 2.259532 0.000000 30 H 4.791016 4.464292 4.293844 2.899656 0.000000 31 H 4.549677 6.025636 5.260338 3.157307 3.059935 32 H 5.577451 6.362672 5.976557 4.047377 2.393616 33 H 6.556752 7.112285 6.353021 4.227195 3.040012 34 H 8.429004 8.345405 7.527253 5.678203 4.517991 35 H 7.577859 7.511404 6.427035 4.693510 4.459328 36 H 8.942025 10.032562 8.905732 6.691851 6.380982 37 H 3.824787 4.359552 4.650616 3.717836 2.554070 31 32 33 34 35 31 H 0.000000 32 H 1.775533 0.000000 33 H 2.555160 2.071092 0.000000 34 H 4.981032 4.434582 2.520781 0.000000 35 H 4.815662 4.832873 2.969558 1.781422 0.000000 36 H 4.791490 5.005573 3.390080 3.632193 4.009322 37 H 3.258857 2.921120 4.681961 6.766687 6.749192 36 37 36 H 0.000000 37 H 7.752531 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.533683 0.025707 -1.063975 2 6 0 4.610317 -0.446852 -0.027743 3 6 0 4.304181 -1.905375 -0.390220 4 8 0 5.165731 -2.739711 -0.546491 5 8 0 2.968383 -2.191013 -0.510042 6 6 0 3.388597 0.473891 0.046336 7 6 0 2.491904 0.201406 1.270016 8 6 0 1.213138 1.027472 1.204317 9 8 0 1.123019 2.158475 1.678185 10 7 0 0.174737 0.420968 0.550192 11 6 0 -1.154329 0.988326 0.508559 12 6 0 -2.169181 -0.146674 0.831046 13 8 0 -1.821460 -1.115956 1.489940 14 6 0 -1.458961 1.808294 -0.761621 15 16 0 -0.128973 3.002032 -1.237663 16 7 0 -3.450820 0.038292 0.397262 17 6 0 -4.538289 -0.850005 0.770530 18 6 0 -5.311505 -1.383330 -0.426065 19 8 0 -5.796612 -2.480804 -0.529934 20 8 0 -5.448026 -0.395874 -1.380411 21 1 0 6.320956 -0.617821 -1.122564 22 1 0 5.905399 0.934948 -0.795397 23 1 0 5.073275 -0.504016 0.976311 24 1 0 2.905757 -3.137784 -0.745753 25 1 0 3.742965 1.511082 0.101128 26 1 0 2.821138 0.384828 -0.884873 27 1 0 3.012138 0.485708 2.189450 28 1 0 2.249430 -0.864495 1.332030 29 1 0 0.295278 -0.534443 0.246747 30 1 0 -1.208262 1.681229 1.359479 31 1 0 -1.600634 1.155157 -1.629248 32 1 0 -2.379684 2.380417 -0.607321 33 1 0 -3.683186 0.827223 -0.185545 34 1 0 -5.257773 -0.321478 1.413047 35 1 0 -4.124028 -1.692576 1.322616 36 1 0 -5.958717 -0.774273 -2.121989 37 1 0 0.362788 3.175185 0.009231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4382448 0.1209805 0.1062124 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1709.6380382757 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.11761955 A.U. after 14 cycles Convg = 0.4110D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013841091 RMS 0.002054355 Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00236 0.00288 0.00334 0.00446 Eigenvalues --- 0.00749 0.01392 0.01430 0.01442 0.01704 Eigenvalues --- 0.01767 0.02075 0.02100 0.02272 0.02401 Eigenvalues --- 0.02463 0.02704 0.02955 0.03097 0.03743 Eigenvalues --- 0.03975 0.03977 0.04219 0.04450 0.04470 Eigenvalues --- 0.04487 0.04698 0.04773 0.05166 0.05272 Eigenvalues --- 0.05470 0.05645 0.05756 0.07097 0.07175 Eigenvalues --- 0.07622 0.08436 0.09449 0.10357 0.11676 Eigenvalues --- 0.12447 0.12829 0.13465 0.14005 0.15748 Eigenvalues --- 0.15990 0.16000 0.16012 0.16020 0.16068 Eigenvalues --- 0.16804 0.18245 0.18524 0.19141 0.20480 Eigenvalues --- 0.21374 0.21925 0.22021 0.22098 0.22777 Eigenvalues --- 0.24311 0.24679 0.24929 0.24992 0.25003 Eigenvalues --- 0.25059 0.25325 0.25505 0.26032 0.26464 Eigenvalues --- 0.26985 0.27383 0.28097 0.32259 0.34189 Eigenvalues --- 0.34220 0.34249 0.34311 0.34326 0.34334 Eigenvalues --- 0.34492 0.34558 0.34619 0.34737 0.35972 Eigenvalues --- 0.37201 0.38121 0.38747 0.38978 0.43899 Eigenvalues --- 0.43920 0.45771 0.46813 0.60961 0.62287 Eigenvalues --- 0.65315 0.67504 0.73368 0.76659 0.91125 Eigenvalues --- 0.92224 0.92644 0.94028 0.95381 1.02260 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06034 -0.48359 0.42325 Cosine: 0.918 > 0.840 Length: 1.180 GDIIS step was calculated using 3 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.15646623 RMS(Int)= 0.01577560 Iteration 2 RMS(Cart)= 0.05531173 RMS(Int)= 0.00101770 Iteration 3 RMS(Cart)= 0.00240280 RMS(Int)= 0.00036363 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00036363 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77068 0.00132 0.00151 -0.00675 -0.00524 2.76544 R2 1.92470 0.00021 0.00014 -0.00060 -0.00045 1.92425 R3 1.92439 -0.00000 0.00008 -0.00058 -0.00051 1.92389 R4 2.89837 -0.00035 -0.00065 -0.00200 -0.00266 2.89572 R5 2.89434 0.00191 0.00067 0.00072 0.00139 2.89573 R6 2.09216 0.00043 -0.00020 0.00236 0.00216 2.09432 R7 2.28556 -0.00099 0.00036 -0.00143 -0.00107 2.28448 R8 2.59127 -0.01159 -0.00391 0.01134 0.00743 2.59870 R9 1.84755 -0.00120 -0.00013 -0.00458 -0.00471 1.84284 R10 2.91269 0.00105 0.00006 0.00191 0.00197 2.91466 R11 2.07383 -0.00024 -0.00006 -0.00063 -0.00069 2.07314 R12 2.06758 0.00001 -0.00002 0.00001 -0.00001 2.06757 R13 2.87955 -0.00136 -0.00031 -0.00496 -0.00527 2.87428 R14 2.06736 0.00032 0.00007 0.00018 0.00026 2.06761 R15 2.06904 -0.00104 0.00004 -0.00121 -0.00117 2.06787 R16 2.32355 0.00137 -0.00058 0.00739 0.00681 2.33036 R17 2.58693 -0.00224 0.00049 -0.01050 -0.01002 2.57691 R18 2.73198 0.00190 0.00017 -0.00013 0.00004 2.73202 R19 1.90799 0.00086 0.00030 -0.00297 -0.00267 1.90531 R20 2.94103 -0.00350 -0.00048 -0.00669 -0.00716 2.93387 R21 2.91441 0.00381 0.00040 0.00860 0.00900 2.92341 R22 2.07620 0.00017 -0.00034 0.00328 0.00294 2.07914 R23 2.31023 0.00118 -0.00030 0.00507 0.00477 2.31501 R24 2.58069 -0.00133 0.00087 -0.01170 -0.01083 2.56986 R25 3.49497 -0.00097 -0.00148 0.00709 0.00562 3.50059 R26 2.06961 -0.00009 0.00007 -0.00172 -0.00165 2.06795 R27 2.06911 0.00042 0.00014 -0.00001 0.00013 2.06924 R28 2.55397 0.00049 -0.00013 0.00315 0.00303 2.55699 R29 2.74563 -0.00179 0.00016 -0.00769 -0.00753 2.73809 R30 1.90485 0.00123 0.00025 -0.00239 -0.00213 1.90272 R31 2.87471 0.00010 0.00030 -0.00544 -0.00514 2.86956 R32 2.07855 -0.00013 -0.00020 0.00171 0.00151 2.08006 R33 2.05827 0.00027 -0.00003 0.00135 0.00132 2.05959 R34 2.27598 -0.00106 0.00042 -0.00205 -0.00163 2.27434 R35 2.60788 -0.01384 -0.00471 0.01477 0.01006 2.61794 R36 1.84568 -0.00124 -0.00008 -0.00488 -0.00496 1.84073 A1 1.90055 0.00023 -0.00015 0.00137 0.00121 1.90176 A2 1.90843 -0.00003 -0.00027 0.00218 0.00191 1.91034 A3 1.87252 -0.00013 -0.00069 0.00448 0.00379 1.87631 A4 1.83918 -0.00150 -0.00098 0.00722 0.00624 1.84541 A5 1.92067 -0.00067 -0.00057 0.00087 0.00028 1.92094 A6 1.97605 0.00040 -0.00023 -0.00289 -0.00312 1.97293 A7 2.00853 0.00285 0.00153 -0.00122 0.00032 2.00885 A8 1.82213 -0.00032 -0.00022 0.00060 0.00040 1.82253 A9 1.89730 -0.00066 0.00046 -0.00447 -0.00401 1.89329 A10 2.14642 0.00049 -0.00030 0.00164 0.00132 2.14774 A11 1.99674 0.00275 0.00119 0.00016 0.00133 1.99807 A12 2.13997 -0.00324 -0.00099 -0.00215 -0.00316 2.13682 A13 1.86000 -0.00319 -0.00241 0.00439 0.00198 1.86198 A14 1.97815 0.00220 0.00078 -0.00192 -0.00114 1.97701 A15 1.88915 -0.00081 -0.00048 0.00220 0.00171 1.89087 A16 1.90033 -0.00037 0.00067 -0.00108 -0.00041 1.89993 A17 1.89157 -0.00092 -0.00018 0.00010 -0.00008 1.89149 A18 1.93862 -0.00045 -0.00031 -0.00027 -0.00058 1.93804 A19 1.86179 0.00023 -0.00059 0.00126 0.00067 1.86245 A20 1.93708 0.00032 0.00047 -0.00275 -0.00228 1.93480 A21 1.92265 -0.00016 -0.00021 -0.00129 -0.00150 1.92115 A22 1.92400 0.00018 0.00028 -0.00035 -0.00007 1.92393 A23 1.86965 -0.00038 -0.00072 0.00418 0.00346 1.87310 A24 1.92234 -0.00015 0.00011 0.00180 0.00191 1.92425 A25 1.88673 0.00016 0.00003 -0.00144 -0.00141 1.88532 A26 2.14545 -0.00132 -0.00023 -0.00724 -0.00752 2.13793 A27 2.00093 0.00020 0.00012 0.00284 0.00291 2.00383 A28 2.13659 0.00111 0.00011 0.00477 0.00483 2.14142 A29 2.13795 0.00194 -0.00138 0.01723 0.01325 2.15120 A30 2.06268 -0.00037 0.00091 -0.01665 -0.01855 2.04413 A31 2.06287 -0.00186 0.00092 -0.02936 -0.03102 2.03185 A32 1.88316 -0.00170 -0.00019 -0.02406 -0.02422 1.85893 A33 1.99760 0.00639 -0.00073 0.01958 0.01812 2.01571 A34 1.84453 -0.00160 -0.00240 0.02808 0.02554 1.87007 A35 2.01484 -0.00613 -0.00019 -0.02849 -0.02869 1.98615 A36 1.84153 0.00215 0.00098 0.01099 0.01220 1.85374 A37 1.86802 0.00101 0.00248 -0.00045 0.00173 1.86975 A38 2.09951 0.00296 0.00019 0.00546 0.00569 2.10520 A39 2.03463 -0.00305 0.00107 -0.00690 -0.00578 2.02884 A40 2.14780 0.00015 -0.00110 0.00004 -0.00101 2.14679 A41 1.99667 0.00759 0.00138 0.02048 0.02186 2.01853 A42 1.94008 -0.00195 -0.00051 -0.01109 -0.01177 1.92831 A43 1.90482 -0.00149 0.00082 -0.00581 -0.00496 1.89986 A44 1.84839 -0.00224 -0.00175 0.01351 0.01174 1.86013 A45 1.87939 -0.00258 0.00057 -0.01493 -0.01427 1.86513 A46 1.89070 0.00039 -0.00069 -0.00289 -0.00365 1.88705 A47 1.67788 -0.00038 0.00107 -0.00804 -0.00696 1.67092 A48 2.13888 -0.00255 -0.00232 0.00765 0.00511 2.14399 A49 2.10134 0.00081 0.00110 -0.00429 -0.00341 2.09793 A50 2.04262 0.00176 0.00120 -0.00239 -0.00141 2.04122 A51 1.97436 0.00008 -0.00273 0.02465 0.02187 1.99623 A52 1.92398 0.00071 0.00108 -0.00006 0.00106 1.92504 A53 1.89495 -0.00078 -0.00144 0.00593 0.00442 1.89937 A54 1.87075 -0.00020 0.00219 -0.01672 -0.01457 1.85618 A55 1.89739 0.00080 0.00101 -0.00339 -0.00248 1.89491 A56 1.90118 -0.00062 -0.00012 -0.01189 -0.01204 1.88914 A57 2.20437 -0.00167 -0.00050 -0.00845 -0.00894 2.19543 A58 1.92132 0.00329 0.00140 0.00731 0.00870 1.93002 A59 2.15619 -0.00160 -0.00088 -0.00007 -0.00096 2.15523 A60 1.87505 -0.00319 -0.00231 0.00413 0.00182 1.87686 D1 -0.92912 0.00116 -0.00177 0.03493 0.03317 -0.89596 D2 -3.10439 -0.00097 -0.00269 0.03133 0.02864 -3.07575 D3 1.05171 0.00009 -0.00271 0.03848 0.03577 1.08748 D4 -2.97008 0.00120 -0.00071 0.02754 0.02684 -2.94325 D5 1.13784 -0.00093 -0.00163 0.02394 0.02231 1.16015 D6 -0.98925 0.00013 -0.00165 0.03110 0.02944 -0.95981 D7 0.96292 -0.00056 0.00831 -0.10826 -0.09994 0.86298 D8 -2.18959 0.00037 0.01832 -0.14276 -0.12446 -2.31405 D9 3.08200 -0.00074 0.00781 -0.10273 -0.09491 2.98710 D10 -0.07051 0.00019 0.01782 -0.13724 -0.11942 -0.18993 D11 -1.12314 -0.00019 0.00910 -0.10852 -0.09941 -1.22255 D12 2.00753 0.00074 0.01911 -0.14303 -0.12393 1.88361 D13 -2.96191 0.00073 0.00070 0.04119 0.04189 -2.92001 D14 -0.86315 0.00039 0.00063 0.04162 0.04226 -0.82090 D15 1.15432 0.00004 0.00003 0.04372 0.04375 1.19807 D16 1.24706 0.00123 0.00136 0.03204 0.03339 1.28045 D17 -2.93737 0.00090 0.00129 0.03247 0.03376 -2.90361 D18 -0.91989 0.00054 0.00069 0.03456 0.03525 -0.88465 D19 -0.78869 0.00034 0.00035 0.03512 0.03547 -0.75321 D20 1.31007 0.00001 0.00028 0.03555 0.03584 1.34590 D21 -2.95564 -0.00035 -0.00032 0.03765 0.03733 -2.91831 D22 3.13576 -0.00033 -0.00553 0.02824 0.02268 -3.12475 D23 -0.01671 0.00062 0.00444 -0.00610 -0.00163 -0.01834 D24 -3.02373 -0.00065 -0.01270 0.03626 0.02356 -3.00017 D25 1.19170 -0.00027 -0.01196 0.03361 0.02166 1.21336 D26 -0.88902 -0.00049 -0.01205 0.03643 0.02439 -0.86463 D27 1.16207 -0.00038 -0.01246 0.03464 0.02218 1.18425 D28 -0.90568 -0.00001 -0.01172 0.03200 0.02027 -0.88540 D29 -2.98640 -0.00023 -0.01181 0.03481 0.02300 -2.96339 D30 -0.87776 0.00015 -0.01146 0.03321 0.02175 -0.85601 D31 -2.94551 0.00052 -0.01072 0.03056 0.01984 -2.92567 D32 1.25696 0.00030 -0.01081 0.03338 0.02257 1.27953 D33 -1.55972 0.00037 -0.00701 0.04360 0.03662 -1.52311 D34 1.56009 -0.00005 -0.00730 0.06288 0.05555 1.61564 D35 0.53979 0.00013 -0.00745 0.04304 0.03562 0.57541 D36 -2.62358 -0.00029 -0.00774 0.06232 0.05455 -2.56903 D37 2.58778 0.00002 -0.00776 0.04467 0.03695 2.62473 D38 -0.57559 -0.00039 -0.00805 0.06396 0.05588 -0.51971 D39 3.02574 -0.00022 0.00408 -0.06559 -0.06165 2.96408 D40 0.09998 0.00160 -0.00503 0.09398 0.08900 0.18898 D41 -0.13751 -0.00067 0.00379 -0.04658 -0.04285 -0.18036 D42 -3.06327 0.00115 -0.00532 0.11299 0.10781 -2.95546 D43 -2.33198 -0.00037 0.02106 -0.10916 -0.08845 -2.42043 D44 1.68229 0.00431 0.02209 -0.06532 -0.04333 1.63895 D45 -0.36859 0.00059 0.02097 -0.09411 -0.07370 -0.44229 D46 0.59375 -0.00201 0.03022 -0.26726 -0.23671 0.35704 D47 -1.67517 0.00267 0.03125 -0.22342 -0.19159 -1.86676 D48 2.55714 -0.00105 0.03013 -0.25220 -0.22196 2.33518 D49 0.44070 -0.00278 0.02294 -0.26305 -0.24043 0.20027 D50 -2.75294 -0.00173 0.03269 -0.29212 -0.25980 -3.01273 D51 2.69996 -0.00048 0.02160 -0.28046 -0.25848 2.44149 D52 -0.49367 0.00057 0.03134 -0.30953 -0.27785 -0.77152 D53 -1.52470 -0.00122 0.02529 -0.28963 -0.26433 -1.78904 D54 1.56485 -0.00017 0.03504 -0.31870 -0.28370 1.28114 D55 -0.81030 -0.00216 -0.00714 -0.03927 -0.04649 -0.85679 D56 1.28206 -0.00117 -0.00883 -0.01542 -0.02438 1.25768 D57 -2.91680 -0.00285 -0.00948 -0.02956 -0.03909 -2.95589 D58 -3.01238 -0.00002 -0.00600 0.00314 -0.00278 -3.01516 D59 -0.92002 0.00096 -0.00769 0.02698 0.01933 -0.90069 D60 1.16430 -0.00071 -0.00834 0.01285 0.00462 1.16893 D61 1.22712 0.00018 -0.00891 0.00641 -0.00249 1.22463 D62 -2.96370 0.00117 -0.01060 0.03026 0.01962 -2.94408 D63 -0.87938 -0.00051 -0.01126 0.01612 0.00491 -0.87447 D64 -3.00136 -0.00215 -0.01651 0.02900 0.01247 -2.98889 D65 0.11112 -0.00153 -0.01675 0.06989 0.05310 0.16421 D66 0.08662 -0.00099 -0.00646 -0.00078 -0.00719 0.07942 D67 -3.08409 -0.00036 -0.00669 0.04011 0.03343 -3.05066 D68 -0.46884 -0.00091 -0.03450 -0.03285 -0.06719 -0.53602 D69 -2.61172 -0.00161 -0.03346 -0.04149 -0.07509 -2.68681 D70 1.65169 0.00025 -0.03205 -0.03778 -0.06985 1.58184 D71 -2.21911 0.00011 0.00555 -0.03135 -0.02579 -2.24490 D72 1.96988 -0.00019 0.00386 -0.02651 -0.02267 1.94722 D73 -0.11141 0.00063 0.00426 -0.01561 -0.01131 -0.12272 D74 0.95067 -0.00048 0.00578 -0.07091 -0.06515 0.88553 D75 -1.14352 -0.00078 0.00409 -0.06607 -0.06202 -1.20553 D76 3.05838 0.00004 0.00449 -0.05517 -0.05066 3.00772 D77 2.52324 -0.00031 -0.03058 0.24640 0.21585 2.73909 D78 -0.67203 -0.00004 -0.02655 0.22176 0.19526 -0.47677 D79 -1.63557 0.00049 -0.02950 0.25021 0.22066 -1.41492 D80 1.45235 0.00076 -0.02547 0.22557 0.20006 1.65241 D81 0.41692 0.00007 -0.02777 0.22531 0.19754 0.61446 D82 -2.77835 0.00034 -0.02375 0.20067 0.17694 -2.60140 D83 -3.12758 0.00015 -0.00209 0.02212 0.02006 -3.10752 D84 -0.03789 0.00040 0.00178 -0.00202 -0.00027 -0.03816 Item Value Threshold Converged? Maximum Force 0.013841 0.002500 NO RMS Force 0.002054 0.001667 NO Maximum Displacement 1.027892 0.010000 NO RMS Displacement 0.198204 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463409 0.000000 3 C 2.388693 1.532347 0.000000 4 O 2.802798 2.414623 1.208897 0.000000 5 O 3.490204 2.446553 1.375174 2.266186 0.000000 6 C 2.455232 1.532353 2.586154 3.715676 2.766860 7 C 3.832329 2.568028 3.255977 4.410084 3.003937 8 C 4.976397 3.898198 4.546965 5.744667 4.020191 9 O 5.582985 4.661869 5.553285 6.738221 5.179804 10 N 5.645863 4.564945 4.829091 6.007781 3.947741 11 C 6.997076 5.984980 6.239892 7.407054 5.281439 12 C 7.916774 6.785741 6.728864 7.806686 5.567691 13 O 7.689698 6.451974 6.191227 7.184959 4.964233 14 C 7.364837 6.603778 6.921034 8.079101 6.021958 15 S 6.696475 6.225443 6.874841 8.033610 6.294775 16 N 9.191948 8.108296 8.044768 9.110283 6.855628 17 C 10.307145 9.156817 8.927220 9.914169 7.662098 18 C 11.206697 10.150127 9.825641 10.767829 8.517070 19 O 12.015394 10.941390 10.481504 11.346194 9.135223 20 O 11.238124 10.302261 10.102523 11.096301 8.847292 21 H 1.018269 2.036390 2.492259 2.433819 3.785610 22 H 1.018077 2.042171 3.285233 3.724718 4.344511 23 H 2.153911 1.108266 2.102937 2.743444 3.033360 24 H 4.172581 3.266077 1.900550 2.305121 0.975189 25 H 2.585509 2.146972 3.493839 4.518461 3.845569 26 H 2.761798 2.151506 2.758300 3.884487 2.641374 27 H 4.126355 2.897042 3.786295 4.822184 3.788007 28 H 4.156946 2.746291 2.895638 3.991118 2.350784 29 H 5.525836 4.365570 4.314395 5.432426 3.246905 30 H 7.443805 6.401883 6.829316 8.014621 5.981128 31 H 7.369230 6.675003 6.797407 7.892715 5.815750 32 H 8.425671 7.655297 7.991085 9.152434 7.067763 33 H 9.487833 8.498585 8.556484 9.659556 7.424731 34 H 11.021075 9.828769 9.686894 10.694803 8.463281 35 H 10.027305 8.814573 8.447422 9.364656 7.151190 36 H 11.948135 11.059780 10.800913 11.758146 9.531159 37 H 6.525166 5.923974 6.752740 7.945782 6.272315 6 7 8 9 10 6 C 0.000000 7 C 1.542372 0.000000 8 C 2.522452 1.521003 0.000000 9 O 3.237803 2.418562 1.233175 0.000000 10 N 3.278931 2.431806 1.363641 2.279672 0.000000 11 C 4.636400 3.803117 2.472200 2.834906 1.445721 12 C 5.630555 4.660335 3.606555 4.167049 2.403354 13 O 5.511262 4.449108 3.753575 4.550349 2.619681 14 C 5.187519 4.755310 3.412146 3.551184 2.531492 15 S 4.744329 4.715563 3.471821 3.246915 3.234991 16 N 6.909694 5.977287 4.816235 5.185397 3.652416 17 C 8.074004 7.064431 6.038747 6.473890 4.870278 18 C 9.082636 8.232070 7.204594 7.663472 5.945588 19 O 9.972085 9.121012 8.199487 8.736148 6.920413 20 O 9.124990 8.416518 7.253889 7.587877 6.013817 21 H 3.338801 4.586081 5.843442 6.502184 6.474314 22 H 2.703767 4.045704 5.105511 5.497647 5.959161 23 H 2.157039 2.674830 4.146344 4.810087 4.983005 24 H 3.736531 3.916340 4.876916 6.068450 4.642610 25 H 1.097060 2.156206 2.809247 3.104838 3.799712 26 H 1.094110 2.188099 2.700814 3.509135 3.047492 27 H 2.175888 1.094132 2.121676 2.578014 3.263111 28 H 2.178015 1.094270 2.159423 3.249247 2.547730 29 H 3.330878 2.517276 2.032139 3.147973 1.008248 30 H 5.009135 4.009605 2.564821 2.496279 2.058768 31 H 5.374519 5.116747 3.973875 4.355444 2.905728 32 H 6.215994 5.689653 4.264239 4.207114 3.435212 33 H 7.199362 6.369893 5.069176 5.256474 3.978632 34 H 8.709233 7.588610 6.506933 6.792183 5.472441 35 H 7.871774 6.817707 5.990812 6.585211 4.824690 36 H 9.911591 9.273709 8.137771 8.491666 6.875233 37 H 4.393165 4.110050 2.771203 2.147896 2.969147 11 12 13 14 15 11 C 0.000000 12 C 1.552535 0.000000 13 O 2.418371 1.225048 0.000000 14 C 1.547000 2.596513 3.638884 0.000000 15 S 2.882009 4.285521 5.194212 1.852430 0.000000 16 N 2.475268 1.359910 2.272641 2.955330 4.776371 17 C 3.846215 2.466974 2.820748 4.381378 6.215420 18 C 4.888108 3.620114 4.012708 5.030226 6.852633 19 O 5.971160 4.608923 4.771755 6.164349 7.989236 20 O 4.811963 3.894411 4.612076 4.532540 6.233163 21 H 7.858571 8.678988 8.348159 8.281478 7.685200 22 H 7.262480 8.317222 8.182189 7.591628 6.726227 23 H 6.407637 7.166167 6.754447 7.200805 6.868384 24 H 5.885914 5.955889 5.228814 6.626397 7.049480 25 H 5.010652 6.202824 6.244610 5.404380 4.607633 26 H 4.313399 5.294651 5.263797 4.626818 4.205371 27 H 4.501498 5.360027 5.130650 5.530470 5.391357 28 H 3.937131 4.437338 3.953740 5.044391 5.342998 29 H 2.098491 2.442700 2.224223 3.170935 4.042871 30 H 1.100232 2.138840 2.979664 2.146226 3.138053 31 H 2.185309 2.791995 3.694390 1.094313 2.405360 32 H 2.164960 2.885751 4.077247 1.094995 2.409851 33 H 2.612081 2.059315 3.164321 2.602919 4.353989 34 H 4.378777 3.135983 3.511105 4.975142 6.738885 35 H 4.081122 2.544047 2.384599 4.863281 6.681375 36 H 5.709198 4.807431 5.464334 5.310356 6.937839 37 H 2.755145 4.291717 5.123480 2.400723 1.353102 16 17 18 19 20 16 N 0.000000 17 C 1.448937 0.000000 18 C 2.494273 1.518507 0.000000 19 O 3.608347 2.427316 1.203531 0.000000 20 O 2.675933 2.388338 1.385356 2.281994 0.000000 21 H 9.974127 11.023967 11.914432 12.665591 12.010257 22 H 9.575877 10.756583 11.706678 12.576508 11.681356 23 H 8.512871 9.512142 10.615023 11.399345 10.853589 24 H 7.188299 7.849395 8.615993 9.118068 9.032884 25 H 7.417532 8.669716 9.691486 10.650387 9.624375 26 H 6.511779 7.698987 8.565244 9.446007 8.520579 27 H 6.645876 7.697107 8.961146 9.857442 9.186598 28 H 5.795399 6.720260 7.880290 8.665906 8.219939 29 H 3.772488 4.798324 5.827772 6.681479 6.059116 30 H 2.815056 4.121670 5.303536 6.419796 5.232198 31 H 3.094689 4.385385 4.781387 5.828175 4.245865 32 H 2.751562 4.111581 4.657850 5.840785 3.985217 33 H 1.006874 2.106118 2.749263 3.948863 2.419037 34 H 2.101777 1.100719 2.111527 2.856671 2.895170 35 H 2.075199 1.089890 2.132572 2.640865 3.253075 36 H 3.632791 3.227804 1.918650 2.344358 0.974070 37 H 4.920468 6.357404 7.244193 8.404658 6.786280 21 22 23 24 25 21 H 0.000000 22 H 1.642248 0.000000 23 H 2.453339 2.416423 0.000000 24 H 4.286808 5.097022 3.781106 0.000000 25 H 3.553736 2.412214 2.582342 4.807539 0.000000 26 H 3.654808 3.177345 3.050366 3.545256 1.758092 27 H 4.808865 4.146321 2.587231 4.665415 2.431062 28 H 4.751544 4.580676 2.821978 3.137710 3.062663 29 H 6.251022 5.995382 4.809136 3.818880 4.094812 30 H 8.328039 7.586638 6.680384 6.647218 5.227486 31 H 8.236682 7.712532 7.387414 6.308611 5.717679 32 H 9.353376 8.611010 8.207168 7.647411 6.372340 33 H 10.326140 9.806840 8.952457 7.823402 7.588317 34 H 11.755525 11.409660 10.097738 8.692813 9.241588 35 H 10.670759 10.541354 9.122795 7.244522 8.572279 36 H 12.704275 12.419864 11.655770 9.660958 10.422434 37 H 7.525289 6.434668 6.373278 7.111195 4.130411 26 27 28 29 30 26 H 0.000000 27 H 3.080338 0.000000 28 H 2.616825 1.770688 0.000000 29 H 3.043980 3.444775 2.208934 0.000000 30 H 4.883526 4.468081 4.280989 2.856067 0.000000 31 H 4.636687 6.022948 5.265268 3.248188 3.057876 32 H 5.701341 6.377461 5.980309 4.083659 2.394112 33 H 6.750605 7.036586 6.340326 4.288989 2.840759 34 H 8.428365 8.102075 7.293407 5.509266 4.386712 35 H 7.544556 7.443873 6.319433 4.550927 4.441278 36 H 9.249218 10.078928 9.057762 6.878989 6.172127 37 H 4.166708 4.562454 4.872072 3.937419 2.586366 31 32 33 34 35 31 H 0.000000 32 H 1.772533 0.000000 33 H 2.830122 2.065806 0.000000 34 H 5.163906 4.551623 2.537786 0.000000 35 H 4.800421 4.809330 2.966296 1.774944 0.000000 36 H 4.910380 4.760107 3.364641 3.691015 3.989259 37 H 3.277081 2.873403 4.599793 6.729161 6.768164 36 37 36 H 0.000000 37 H 7.594270 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.670455 0.112527 -0.890951 2 6 0 4.672747 -0.427018 0.033730 3 6 0 4.379961 -1.849642 -0.454638 4 8 0 5.248278 -2.652147 -0.706516 5 8 0 3.042700 -2.157977 -0.542767 6 6 0 3.456007 0.502433 0.095130 7 6 0 2.501622 0.180647 1.263254 8 6 0 1.222761 0.997325 1.158360 9 8 0 1.118805 2.129653 1.635588 10 7 0 0.203614 0.381753 0.493582 11 6 0 -1.148898 0.891845 0.468518 12 6 0 -2.086293 -0.335424 0.628096 13 8 0 -1.634858 -1.427596 0.950755 14 6 0 -1.498834 1.791637 -0.740253 15 16 0 -0.293490 3.150405 -1.104111 16 7 0 -3.416888 -0.099682 0.475459 17 6 0 -4.429922 -1.091970 0.773021 18 6 0 -5.430832 -1.320749 -0.345775 19 8 0 -6.091122 -2.313942 -0.507238 20 8 0 -5.561429 -0.181378 -1.122942 21 1 0 6.442236 -0.547361 -0.966925 22 1 0 6.046056 0.981113 -0.515499 23 1 0 5.063103 -0.563015 1.062020 24 1 0 2.988122 -3.083325 -0.845662 25 1 0 3.814158 1.532448 0.214872 26 1 0 2.930918 0.461423 -0.863868 27 1 0 2.974519 0.436866 2.216063 28 1 0 2.268258 -0.888352 1.277804 29 1 0 0.317631 -0.597614 0.282860 30 1 0 -1.282836 1.500606 1.375150 31 1 0 -1.579229 1.192947 -1.652738 32 1 0 -2.468261 2.267217 -0.558461 33 1 0 -3.737451 0.791420 0.133444 34 1 0 -5.014717 -0.788104 1.654646 35 1 0 -3.939335 -2.038650 0.998814 36 1 0 -6.233147 -0.365918 -1.803789 37 1 0 0.096658 3.332219 0.178705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4529115 0.1186640 0.1029919 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1705.1704962620 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.11959308 A.U. after 15 cycles Convg = 0.4971D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017617912 RMS 0.002259524 Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00229 0.00288 0.00427 0.00617 Eigenvalues --- 0.00751 0.01371 0.01433 0.01442 0.01662 Eigenvalues --- 0.01759 0.02100 0.02108 0.02206 0.02320 Eigenvalues --- 0.02531 0.02667 0.02862 0.03089 0.03757 Eigenvalues --- 0.03970 0.03978 0.04211 0.04417 0.04452 Eigenvalues --- 0.04497 0.04670 0.04776 0.05172 0.05316 Eigenvalues --- 0.05481 0.05593 0.05667 0.07029 0.07144 Eigenvalues --- 0.07568 0.08424 0.09424 0.10563 0.11790 Eigenvalues --- 0.12446 0.12824 0.13564 0.14316 0.15451 Eigenvalues --- 0.15985 0.16000 0.16016 0.16028 0.16072 Eigenvalues --- 0.16769 0.18271 0.18553 0.19500 0.19751 Eigenvalues --- 0.21703 0.21966 0.22024 0.22190 0.22810 Eigenvalues --- 0.24037 0.24804 0.24932 0.24984 0.25007 Eigenvalues --- 0.25026 0.25241 0.25580 0.26030 0.26572 Eigenvalues --- 0.26921 0.27435 0.28872 0.30029 0.34205 Eigenvalues --- 0.34214 0.34252 0.34311 0.34323 0.34334 Eigenvalues --- 0.34494 0.34550 0.34629 0.34737 0.35637 Eigenvalues --- 0.36734 0.37761 0.38540 0.38846 0.43899 Eigenvalues --- 0.43917 0.46013 0.46686 0.61039 0.62194 Eigenvalues --- 0.64018 0.67500 0.72131 0.76652 0.85708 Eigenvalues --- 0.92228 0.92362 0.94033 0.94214 1.00736 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06647 -0.06647 Cosine: 0.993 > 0.970 Length: 1.012 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.17629491 RMS(Int)= 0.01721672 Iteration 2 RMS(Cart)= 0.05163892 RMS(Int)= 0.00107335 Iteration 3 RMS(Cart)= 0.00173835 RMS(Int)= 0.00056242 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00056242 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76544 0.00225 -0.00020 -0.00115 -0.00136 2.76409 R2 1.92425 0.00023 -0.00002 -0.00006 -0.00008 1.92417 R3 1.92389 -0.00005 -0.00002 -0.00044 -0.00046 1.92343 R4 2.89572 -0.00011 -0.00010 -0.00580 -0.00590 2.88982 R5 2.89573 0.00254 0.00005 0.00580 0.00585 2.90158 R6 2.09432 0.00035 0.00008 0.00228 0.00236 2.09668 R7 2.28448 -0.00009 -0.00004 0.00026 0.00022 2.28470 R8 2.59870 -0.01444 0.00029 -0.00627 -0.00598 2.59272 R9 1.84284 0.00087 -0.00018 -0.00561 -0.00579 1.83705 R10 2.91466 0.00071 0.00008 0.00259 0.00267 2.91733 R11 2.07314 -0.00030 -0.00003 -0.00120 -0.00122 2.07192 R12 2.06757 0.00014 -0.00000 0.00015 0.00015 2.06772 R13 2.87428 0.00039 -0.00020 -0.00591 -0.00612 2.86816 R14 2.06761 0.00029 0.00001 0.00059 0.00060 2.06821 R15 2.06787 -0.00087 -0.00004 -0.00148 -0.00152 2.06635 R16 2.33036 -0.00303 0.00026 0.00423 0.00449 2.33485 R17 2.57691 0.00251 -0.00038 -0.00805 -0.00843 2.56848 R18 2.73202 -0.00038 0.00000 -0.00193 -0.00192 2.73009 R19 1.90531 0.00366 -0.00010 -0.00007 -0.00017 1.90514 R20 2.93387 -0.00077 -0.00027 -0.00965 -0.00992 2.92394 R21 2.92341 0.00071 0.00035 0.00891 0.00926 2.93266 R22 2.07914 -0.00036 0.00011 0.00203 0.00214 2.08128 R23 2.31501 0.00127 0.00018 0.00569 0.00588 2.32088 R24 2.56986 0.00161 -0.00042 -0.00968 -0.01009 2.55976 R25 3.50059 -0.00330 0.00022 -0.00440 -0.00419 3.49640 R26 2.06795 0.00007 -0.00006 -0.00143 -0.00149 2.06646 R27 2.06924 0.00035 0.00000 0.00072 0.00072 2.06996 R28 2.55699 -0.00076 0.00012 0.00098 0.00110 2.55809 R29 2.73809 -0.00059 -0.00029 -0.00880 -0.00909 2.72900 R30 1.90272 0.00252 -0.00008 -0.00081 -0.00089 1.90183 R31 2.86956 0.00116 -0.00020 -0.00472 -0.00492 2.86464 R32 2.08006 -0.00033 0.00006 0.00066 0.00072 2.08077 R33 2.05959 0.00032 0.00005 0.00193 0.00198 2.06157 R34 2.27434 -0.00017 -0.00006 -0.00031 -0.00038 2.27397 R35 2.61794 -0.01762 0.00039 -0.00611 -0.00573 2.61222 R36 1.84073 0.00103 -0.00019 -0.00559 -0.00578 1.83495 A1 1.90176 0.00043 0.00005 0.00189 0.00194 1.90369 A2 1.91034 -0.00005 0.00007 0.00053 0.00060 1.91094 A3 1.87631 -0.00021 0.00015 0.00256 0.00270 1.87901 A4 1.84541 -0.00172 0.00024 0.00317 0.00340 1.84881 A5 1.92094 -0.00076 0.00001 -0.00147 -0.00150 1.91945 A6 1.97293 0.00068 -0.00012 -0.00455 -0.00468 1.96825 A7 2.00885 0.00313 0.00001 0.00694 0.00695 2.01580 A8 1.82253 -0.00061 0.00002 0.00003 0.00006 1.82258 A9 1.89329 -0.00061 -0.00015 -0.00396 -0.00412 1.88916 A10 2.14774 0.00084 0.00005 0.00227 0.00229 2.15002 A11 1.99807 0.00187 0.00005 0.00467 0.00469 2.00276 A12 2.13682 -0.00266 -0.00012 -0.00735 -0.00750 2.12932 A13 1.86198 -0.00361 0.00008 -0.00664 -0.00657 1.85541 A14 1.97701 0.00316 -0.00004 0.00523 0.00518 1.98219 A15 1.89087 -0.00123 0.00007 -0.00256 -0.00249 1.88838 A16 1.89993 -0.00039 -0.00002 0.00387 0.00385 1.90378 A17 1.89149 -0.00117 -0.00000 -0.00335 -0.00335 1.88814 A18 1.93804 -0.00090 -0.00002 -0.00194 -0.00199 1.93605 A19 1.86245 0.00037 0.00003 -0.00175 -0.00173 1.86072 A20 1.93480 0.00061 -0.00009 -0.00015 -0.00025 1.93455 A21 1.92115 -0.00013 -0.00006 -0.00393 -0.00399 1.91717 A22 1.92393 -0.00020 -0.00000 0.00061 0.00060 1.92453 A23 1.87310 -0.00081 0.00013 -0.00144 -0.00131 1.87179 A24 1.92425 0.00020 0.00007 0.00555 0.00562 1.92987 A25 1.88532 0.00031 -0.00005 -0.00073 -0.00079 1.88453 A26 2.13793 -0.00102 -0.00029 -0.01158 -0.01188 2.12605 A27 2.00383 -0.00004 0.00011 0.00387 0.00397 2.00781 A28 2.14142 0.00106 0.00019 0.00770 0.00788 2.14930 A29 2.15120 -0.00340 0.00051 0.00103 -0.00221 2.14899 A30 2.04413 0.00388 -0.00071 -0.00917 -0.01443 2.02970 A31 2.03185 -0.00100 -0.00119 -0.04076 -0.04562 1.98623 A32 1.85893 0.00338 -0.00093 -0.01519 -0.01649 1.84244 A33 2.01571 0.00136 0.00070 0.01256 0.01207 2.02778 A34 1.87007 -0.00218 0.00098 0.01925 0.01999 1.89005 A35 1.98615 -0.00624 -0.00110 -0.04745 -0.04861 1.93754 A36 1.85374 0.00144 0.00047 0.02198 0.02280 1.87653 A37 1.86975 0.00237 0.00007 0.01418 0.01418 1.88392 A38 2.10520 0.00351 0.00022 0.01295 0.01304 2.11824 A39 2.02884 -0.00289 -0.00022 -0.00868 -0.00904 2.01981 A40 2.14679 -0.00049 -0.00004 -0.00227 -0.00245 2.14435 A41 2.01853 0.00223 0.00084 0.02587 0.02667 2.04521 A42 1.92831 0.00085 -0.00045 -0.01195 -0.01241 1.91590 A43 1.89986 -0.00116 -0.00019 -0.00224 -0.00259 1.89727 A44 1.86013 -0.00266 0.00045 -0.00620 -0.00566 1.85447 A45 1.86513 0.00091 -0.00055 0.00083 0.00016 1.86528 A46 1.88705 -0.00030 -0.00014 -0.00787 -0.00809 1.87896 A47 1.67092 0.00046 -0.00027 -0.00560 -0.00586 1.66506 A48 2.14399 -0.00284 0.00020 -0.00058 -0.00085 2.14313 A49 2.09793 0.00067 -0.00013 -0.00394 -0.00454 2.09339 A50 2.04122 0.00217 -0.00005 0.00398 0.00344 2.04466 A51 1.99623 -0.00094 0.00084 0.01658 0.01735 2.01358 A52 1.92504 0.00107 0.00004 0.00623 0.00629 1.93133 A53 1.89937 -0.00090 0.00017 -0.00097 -0.00088 1.89849 A54 1.85618 0.00031 -0.00056 -0.00943 -0.01007 1.84611 A55 1.89491 0.00123 -0.00010 0.00197 0.00178 1.89669 A56 1.88914 -0.00074 -0.00046 -0.01633 -0.01682 1.87233 A57 2.19543 -0.00215 -0.00034 -0.01521 -0.01556 2.17986 A58 1.93002 0.00320 0.00033 0.01872 0.01905 1.94907 A59 2.15523 -0.00100 -0.00004 -0.00314 -0.00319 2.15204 A60 1.87686 -0.00395 0.00007 -0.00820 -0.00813 1.86873 D1 -0.89596 0.00136 0.00127 0.04169 0.04296 -0.85300 D2 -3.07575 -0.00091 0.00110 0.03205 0.03316 -3.04259 D3 1.08748 -0.00004 0.00137 0.04134 0.04271 1.13019 D4 -2.94325 0.00140 0.00103 0.03722 0.03824 -2.90500 D5 1.16015 -0.00087 0.00086 0.02758 0.02844 1.18859 D6 -0.95981 -0.00001 0.00113 0.03687 0.03799 -0.92182 D7 0.86298 -0.00077 -0.00384 -0.09601 -0.09985 0.76313 D8 -2.31405 0.00066 -0.00478 -0.10882 -0.11362 -2.42767 D9 2.98710 -0.00103 -0.00364 -0.09127 -0.09489 2.89220 D10 -0.18993 0.00040 -0.00458 -0.10408 -0.10867 -0.29860 D11 -1.22255 -0.00047 -0.00382 -0.09231 -0.09611 -1.31866 D12 1.88361 0.00095 -0.00476 -0.10512 -0.10989 1.77372 D13 -2.92001 0.00060 0.00161 0.07465 0.07626 -2.84375 D14 -0.82090 0.00028 0.00162 0.07198 0.07360 -0.74730 D15 1.19807 -0.00015 0.00168 0.07059 0.07226 1.27033 D16 1.28045 0.00126 0.00128 0.06689 0.06818 1.34863 D17 -2.90361 0.00094 0.00130 0.06422 0.06551 -2.83810 D18 -0.88465 0.00050 0.00135 0.06283 0.06417 -0.82047 D19 -0.75321 0.00055 0.00136 0.06537 0.06675 -0.68646 D20 1.34590 0.00023 0.00138 0.06270 0.06409 1.40999 D21 -2.91831 -0.00021 0.00143 0.06131 0.06274 -2.85557 D22 -3.12475 -0.00065 0.00087 0.01806 0.01890 -3.10585 D23 -0.01834 0.00084 -0.00006 0.00555 0.00552 -0.01282 D24 -3.00017 -0.00110 0.00090 -0.04955 -0.04864 -3.04881 D25 1.21336 -0.00040 0.00083 -0.04519 -0.04436 1.16900 D26 -0.86463 -0.00057 0.00094 -0.04221 -0.04127 -0.90591 D27 1.18425 -0.00075 0.00085 -0.04732 -0.04647 1.13779 D28 -0.88540 -0.00005 0.00078 -0.04296 -0.04218 -0.92759 D29 -2.96339 -0.00022 0.00088 -0.03998 -0.03910 -3.00249 D30 -0.85601 0.00001 0.00083 -0.04209 -0.04126 -0.89727 D31 -2.92567 0.00072 0.00076 -0.03773 -0.03698 -2.96265 D32 1.27953 0.00054 0.00087 -0.03475 -0.03389 1.24563 D33 -1.52311 0.00060 0.00141 0.03934 0.04074 -1.48237 D34 1.61564 -0.00042 0.00213 0.03389 0.03604 1.65168 D35 0.57541 0.00029 0.00137 0.03357 0.03493 0.61033 D36 -2.56903 -0.00072 0.00209 0.02812 0.03023 -2.53880 D37 2.62473 0.00030 0.00142 0.03487 0.03628 2.66101 D38 -0.51971 -0.00071 0.00214 0.02943 0.03158 -0.48813 D39 2.96408 0.00079 -0.00237 -0.03071 -0.03339 2.93069 D40 0.18898 0.00255 0.00342 0.13193 0.13569 0.32467 D41 -0.18036 -0.00023 -0.00164 -0.03621 -0.03820 -0.21855 D42 -2.95546 0.00153 0.00414 0.12643 0.13089 -2.82457 D43 -2.42043 -0.00092 -0.00340 -0.03246 -0.03681 -2.45725 D44 1.63895 0.00359 -0.00166 0.03400 0.03173 1.67068 D45 -0.44229 0.00130 -0.00283 -0.00564 -0.00944 -0.45173 D46 0.35704 -0.00171 -0.00909 -0.18802 -0.19637 0.16067 D47 -1.86676 0.00280 -0.00735 -0.12156 -0.12783 -1.99459 D48 2.33518 0.00051 -0.00852 -0.16120 -0.16900 2.16618 D49 0.20027 -0.00197 -0.00923 -0.25697 -0.26674 -0.06646 D50 -3.01273 -0.00003 -0.00997 -0.22661 -0.23701 3.03344 D51 2.44149 -0.00203 -0.00992 -0.28714 -0.29657 2.14492 D52 -0.77152 -0.00009 -0.01066 -0.25678 -0.26684 -1.03836 D53 -1.78904 -0.00166 -0.01015 -0.28197 -0.29224 -2.08127 D54 1.28114 0.00027 -0.01089 -0.25161 -0.26251 1.01864 D55 -0.85679 0.00141 -0.00178 0.03505 0.03327 -0.82352 D56 1.25768 0.00017 -0.00094 0.03623 0.03521 1.29289 D57 -2.95589 -0.00040 -0.00150 0.01818 0.01664 -2.93925 D58 -3.01516 0.00095 -0.00011 0.08672 0.08661 -2.92855 D59 -0.90069 -0.00029 0.00074 0.08790 0.08855 -0.81213 D60 1.16893 -0.00086 0.00018 0.06985 0.06999 1.23892 D61 1.22463 0.00119 -0.00010 0.07747 0.07750 1.30214 D62 -2.94408 -0.00005 0.00075 0.07866 0.07944 -2.86464 D63 -0.87447 -0.00062 0.00019 0.06060 0.06088 -0.81359 D64 -2.98889 -0.00326 0.00048 -0.06951 -0.06887 -3.05776 D65 0.16421 -0.00250 0.00204 -0.01248 -0.01044 0.15377 D66 0.07942 -0.00110 -0.00028 -0.03769 -0.03796 0.04146 D67 -3.05066 -0.00034 0.00128 0.01934 0.02046 -3.03020 D68 -0.53602 0.00086 -0.00258 0.10659 0.10399 -0.43204 D69 -2.68681 0.00031 -0.00288 0.10950 0.10659 -2.58022 D70 1.58184 0.00149 -0.00268 0.12109 0.11846 1.70030 D71 -2.24490 0.00031 -0.00099 -0.01419 -0.01511 -2.26001 D72 1.94722 -0.00023 -0.00087 -0.01792 -0.01879 1.92843 D73 -0.12272 0.00059 -0.00043 -0.00111 -0.00147 -0.12419 D74 0.88553 -0.00043 -0.00250 -0.06953 -0.07205 0.81347 D75 -1.20553 -0.00097 -0.00238 -0.07327 -0.07574 -1.28127 D76 3.00772 -0.00015 -0.00194 -0.05645 -0.05842 2.94930 D77 2.73909 -0.00093 0.00829 0.16657 0.17491 2.91400 D78 -0.47677 -0.00019 0.00749 0.17195 0.17948 -0.29729 D79 -1.41492 0.00004 0.00847 0.17812 0.18655 -1.22837 D80 1.65241 0.00079 0.00768 0.18349 0.19112 1.84353 D81 0.61446 -0.00005 0.00758 0.15517 0.16276 0.77721 D82 -2.60140 0.00070 0.00679 0.16055 0.16733 -2.43408 D83 -3.10752 -0.00007 0.00077 0.01026 0.01102 -3.09650 D84 -0.03816 0.00059 -0.00001 0.01485 0.01486 -0.02330 Item Value Threshold Converged? Maximum Force 0.017618 0.002500 NO RMS Force 0.002260 0.001667 NO Maximum Displacement 1.169453 0.010000 NO RMS Displacement 0.216374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462692 0.000000 3 C 2.388676 1.529225 0.000000 4 O 2.768744 2.413356 1.209014 0.000000 5 O 3.529192 2.444934 1.372009 2.258805 0.000000 6 C 2.455933 1.535450 2.591836 3.714293 2.795578 7 C 3.827093 2.576169 3.308882 4.477895 3.061008 8 C 4.968706 3.904613 4.608170 5.812414 4.122462 9 O 5.514070 4.631089 5.580551 6.766309 5.262568 10 N 5.697455 4.605596 4.933098 6.120988 4.102007 11 C 7.054863 6.026877 6.350883 7.528609 5.449871 12 C 7.960334 6.805420 6.824010 7.927025 5.705220 13 O 7.671964 6.433879 6.215306 7.238190 4.990632 14 C 7.482796 6.691963 7.053518 8.207526 6.213967 15 S 6.808170 6.329056 6.979352 8.112043 6.455195 16 N 9.274787 8.140722 8.177022 9.274296 7.043512 17 C 10.356188 9.156028 9.018482 10.043978 7.791764 18 C 11.437105 10.316371 10.125182 11.124963 8.867963 19 O 12.348462 11.205271 10.893534 11.831933 9.589649 20 O 11.468685 10.459284 10.402185 11.449906 9.213660 21 H 1.018228 2.037067 2.476637 2.381877 3.794927 22 H 1.017835 2.041775 3.280782 3.690060 4.376103 23 H 2.151006 1.109517 2.101183 2.779232 2.985187 24 H 4.197459 3.257463 1.891149 2.287562 0.972125 25 H 2.554738 2.147354 3.487960 4.498695 3.869719 26 H 2.800559 2.157119 2.745448 3.850675 2.672751 27 H 4.080224 2.881796 3.817436 4.877883 3.811162 28 H 4.182855 2.772301 2.982379 4.108019 2.414487 29 H 5.684422 4.481943 4.507449 5.642133 3.482715 30 H 7.482501 6.439406 6.937042 8.134223 6.142376 31 H 7.570487 6.818326 6.974281 8.065309 6.041047 32 H 8.527204 7.729149 8.119866 9.280971 7.260429 33 H 9.617747 8.563821 8.736584 9.870068 7.675799 34 H 10.949254 9.695757 9.624500 10.659149 8.434879 35 H 10.037783 8.795380 8.497593 9.454243 7.215970 36 H 12.284233 11.309911 11.211402 12.234802 10.007844 37 H 6.372214 5.801680 6.653238 7.825769 6.245402 6 7 8 9 10 6 C 0.000000 7 C 1.543784 0.000000 8 C 2.520748 1.517767 0.000000 9 O 3.210272 2.409843 1.235550 0.000000 10 N 3.296477 2.428411 1.359179 2.282624 0.000000 11 C 4.657395 3.794563 2.465932 2.840235 1.444703 12 C 5.623292 4.633302 3.594501 4.185121 2.383450 13 O 5.467635 4.463056 3.798576 4.658598 2.598182 14 C 5.254360 4.783853 3.435293 3.580996 2.544430 15 S 4.842636 4.802908 3.554883 3.352853 3.270760 16 N 6.915309 5.906954 4.755364 5.127312 3.628760 17 C 8.050053 6.983851 5.983386 6.443126 4.834225 18 C 9.183591 8.249901 7.193274 7.617236 5.974060 19 O 10.152592 9.215924 8.248681 8.738189 7.007181 20 O 9.208576 8.395572 7.186809 7.460734 6.001321 21 H 3.339861 4.589248 5.842758 6.443759 6.529306 22 H 2.717423 4.022710 5.078711 5.404623 5.990323 23 H 2.157579 2.656380 4.123619 4.760812 4.979972 24 H 3.758144 3.984673 4.996682 6.169716 4.824736 25 H 1.096414 2.154472 2.782477 3.042113 3.786890 26 H 1.094190 2.187977 2.715105 3.505655 3.084762 27 H 2.174459 1.094449 2.118110 2.571809 3.251749 28 H 2.179093 1.093465 2.160020 3.252097 2.544497 29 H 3.417320 2.518994 2.019336 3.133847 1.008156 30 H 5.038396 4.013881 2.581550 2.534321 2.073395 31 H 5.487123 5.168453 4.011997 4.398584 2.925361 32 H 6.269128 5.702313 4.272860 4.221294 3.442020 33 H 7.235171 6.291341 4.984630 5.138824 3.963400 34 H 8.594317 7.398260 6.396293 6.746084 5.390749 35 H 7.828615 6.770153 5.973252 6.617037 4.788625 36 H 10.068211 9.309357 8.105848 8.376340 6.904334 37 H 4.270309 4.034439 2.718967 2.163437 2.894471 11 12 13 14 15 11 C 0.000000 12 C 1.547284 0.000000 13 O 2.425013 1.228158 0.000000 14 C 1.551898 2.554318 3.517494 0.000000 15 S 2.907750 4.261002 5.093190 1.850214 0.000000 16 N 2.459370 1.354568 2.269064 3.006414 4.823005 17 C 3.830932 2.457494 2.809435 4.387093 6.226609 18 C 4.867821 3.626271 4.025527 5.000625 6.808264 19 O 5.988490 4.654736 4.840804 6.147982 7.954880 20 O 4.734223 3.849537 4.559016 4.466779 6.140497 21 H 7.919600 8.726957 8.333994 8.397610 7.789598 22 H 7.296994 8.334668 8.159091 7.704021 6.863524 23 H 6.398778 7.133611 6.731322 7.245351 6.964134 24 H 6.092935 6.148411 5.298068 6.843737 7.208155 25 H 4.998102 6.170007 6.197393 5.441367 4.692763 26 H 4.366507 5.304371 5.168447 4.726519 4.307553 27 H 4.478537 5.325618 5.191995 5.551306 5.498441 28 H 3.927494 4.405081 3.955932 5.060019 5.403466 29 H 2.068616 2.344424 2.057208 3.206221 4.119504 30 H 1.101365 2.152433 3.101563 2.162033 3.221638 31 H 2.179993 2.689601 3.431344 1.093522 2.398253 32 H 2.167621 2.868452 4.009101 1.095376 2.408242 33 H 2.587367 2.051481 3.159122 2.741146 4.465768 34 H 4.385285 3.124887 3.480680 5.087143 6.873051 35 H 4.068343 2.534678 2.370565 4.791111 6.618218 36 H 5.649248 4.782099 5.431585 5.250673 6.840410 37 H 2.749641 4.285015 5.090010 2.393160 1.353683 16 17 18 19 20 16 N 0.000000 17 C 1.444127 0.000000 18 C 2.501872 1.515902 0.000000 19 O 3.627081 2.415191 1.203332 0.000000 20 O 2.672885 2.399282 1.382325 2.277159 0.000000 21 H 10.061666 11.076315 12.167351 13.030804 12.266447 22 H 9.615318 10.766154 11.876495 12.841046 11.846810 23 H 8.453610 9.426361 10.684689 11.566330 10.904844 24 H 7.447480 8.052292 9.069634 9.689684 9.504643 25 H 7.386990 8.619878 9.734157 10.765466 9.637674 26 H 6.583851 7.723013 8.729426 9.684217 8.688462 27 H 6.525470 7.579458 8.921033 9.892796 9.095002 28 H 5.722067 6.628443 7.920612 8.793523 8.229444 29 H 3.696344 4.681681 5.856783 6.781711 6.083479 30 H 2.707892 4.065503 5.179907 6.329771 5.017385 31 H 3.155132 4.353941 4.775397 5.832895 4.262403 32 H 2.810691 4.142251 4.579500 5.758414 3.839552 33 H 1.006404 2.103515 2.740422 3.937830 2.423143 34 H 2.102338 1.101098 2.101876 2.768192 2.985870 35 H 2.071182 1.090937 2.132375 2.666235 3.221833 36 H 3.637195 3.227882 1.908330 2.329469 0.971013 37 H 4.955850 6.397304 7.219487 8.396370 6.695176 21 22 23 24 25 21 H 0.000000 22 H 1.643643 0.000000 23 H 2.466383 2.400280 0.000000 24 H 4.279491 5.113858 3.734182 0.000000 25 H 3.535618 2.406990 2.606723 4.821816 0.000000 26 H 3.675894 3.244519 3.047942 3.562619 1.756506 27 H 4.776024 4.072334 2.547191 4.702738 2.440221 28 H 4.785940 4.582233 2.812021 3.224631 3.063083 29 H 6.410054 6.121141 4.846044 4.085906 4.150013 30 H 8.370872 7.597362 6.667459 6.845447 5.226138 31 H 8.433016 7.914196 7.479378 6.555879 5.806615 32 H 9.455256 8.700625 8.232011 7.873938 6.392317 33 H 10.462164 9.882712 8.903161 8.150462 7.575314 34 H 11.669159 11.304956 9.856700 8.721673 9.125715 35 H 10.684388 10.527155 9.054306 7.371839 8.515187 36 H 13.075969 12.681170 11.792507 10.256894 10.496651 37 H 7.374071 6.297049 6.262180 7.094023 3.985901 26 27 28 29 30 26 H 0.000000 27 H 3.081119 0.000000 28 H 2.603592 1.769785 0.000000 29 H 3.176885 3.408870 2.192549 0.000000 30 H 4.947227 4.454787 4.282881 2.802532 0.000000 31 H 4.785296 6.065082 5.293559 3.312463 3.056745 32 H 5.794193 6.376626 5.984857 4.095257 2.389447 33 H 6.889241 6.878570 6.266881 4.255863 2.633739 34 H 8.384838 7.859678 7.057740 5.284016 4.362925 35 H 7.501768 7.399120 6.257964 4.411742 4.460988 36 H 9.497979 10.034165 9.134792 6.971082 5.954982 37 H 4.037175 4.528230 4.790054 3.877656 2.696496 31 32 33 34 35 31 H 0.000000 32 H 1.766989 0.000000 33 H 3.056430 2.200586 0.000000 34 H 5.229467 4.746236 2.566914 0.000000 35 H 4.625181 4.774290 2.960980 1.765233 0.000000 36 H 4.956610 4.591000 3.369983 3.745306 3.956352 37 H 3.244822 2.923943 4.652336 6.880771 6.774973 36 37 36 H 0.000000 37 H 7.493628 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.779216 0.319508 -0.606702 2 6 0 4.724639 -0.358874 0.146381 3 6 0 4.562864 -1.733683 -0.503431 4 8 0 5.498981 -2.426025 -0.829102 5 8 0 3.264522 -2.156490 -0.637414 6 6 0 3.459539 0.510719 0.176971 7 6 0 2.451244 0.095424 1.269738 8 6 0 1.173149 0.906853 1.161691 9 8 0 1.061796 2.019693 1.686830 10 7 0 0.179236 0.321586 0.442686 11 6 0 -1.181208 0.807693 0.435062 12 6 0 -2.073729 -0.456216 0.440401 13 8 0 -1.587520 -1.582398 0.379698 14 6 0 -1.563675 1.754085 -0.733890 15 16 0 -0.397059 3.138052 -1.117211 16 7 0 -3.404314 -0.235892 0.566329 17 6 0 -4.365989 -1.306049 0.690611 18 6 0 -5.546850 -1.231403 -0.256995 19 8 0 -6.323463 -2.127627 -0.461105 20 8 0 -5.684158 0.031022 -0.803117 21 1 0 6.577213 -0.306154 -0.699096 22 1 0 6.089070 1.141220 -0.092146 23 1 0 5.018990 -0.580685 1.192892 24 1 0 3.305949 -3.045583 -1.028342 25 1 0 3.761335 1.547658 0.366175 26 1 0 2.991818 0.496567 -0.812114 27 1 0 2.875695 0.288892 2.259804 28 1 0 2.234617 -0.974001 1.198549 29 1 0 0.256472 -0.673695 0.301873 30 1 0 -1.361626 1.344919 1.379435 31 1 0 -1.668741 1.177744 -1.657244 32 1 0 -2.535462 2.209145 -0.513890 33 1 0 -3.765173 0.702213 0.515451 34 1 0 -4.796197 -1.325941 1.703991 35 1 0 -3.854517 -2.257341 0.537038 36 1 0 -6.477988 0.014984 -1.362083 37 1 0 0.141340 3.198137 0.123343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4807016 0.1143774 0.1000335 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1699.6659447426 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12174218 A.U. after 15 cycles Convg = 0.5386D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016507937 RMS 0.002412262 Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.78D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00175 0.00209 0.00294 0.00425 0.00684 Eigenvalues --- 0.00750 0.01326 0.01419 0.01443 0.01502 Eigenvalues --- 0.01755 0.02020 0.02120 0.02190 0.02342 Eigenvalues --- 0.02594 0.02701 0.02833 0.03279 0.03692 Eigenvalues --- 0.03971 0.03978 0.04338 0.04392 0.04450 Eigenvalues --- 0.04576 0.04627 0.04768 0.05173 0.05280 Eigenvalues --- 0.05462 0.05499 0.05692 0.06972 0.07135 Eigenvalues --- 0.07559 0.08474 0.09413 0.10724 0.11986 Eigenvalues --- 0.12481 0.12823 0.13613 0.14395 0.14679 Eigenvalues --- 0.15930 0.15990 0.16003 0.16021 0.16093 Eigenvalues --- 0.16472 0.18201 0.18520 0.18620 0.19332 Eigenvalues --- 0.21508 0.21903 0.22010 0.22271 0.22746 Eigenvalues --- 0.24030 0.24845 0.24908 0.24986 0.25005 Eigenvalues --- 0.25054 0.25513 0.25609 0.26030 0.26585 Eigenvalues --- 0.27087 0.27439 0.28495 0.33128 0.34210 Eigenvalues --- 0.34245 0.34306 0.34318 0.34322 0.34355 Eigenvalues --- 0.34517 0.34556 0.34680 0.34818 0.35532 Eigenvalues --- 0.36852 0.37861 0.38638 0.39237 0.43899 Eigenvalues --- 0.43916 0.46008 0.46763 0.61091 0.62529 Eigenvalues --- 0.63301 0.67459 0.70822 0.76647 0.81022 Eigenvalues --- 0.92233 0.92362 0.94030 0.94235 1.00906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.329 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90091 0.09909 Cosine: 0.984 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.25981631 RMS(Int)= 0.01297525 Iteration 2 RMS(Cart)= 0.03489682 RMS(Int)= 0.00034677 Iteration 3 RMS(Cart)= 0.00063399 RMS(Int)= 0.00028523 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00028523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76409 0.00206 0.00013 0.01025 0.01038 2.77447 R2 1.92417 0.00005 0.00001 0.00090 0.00090 1.92508 R3 1.92343 -0.00008 0.00004 0.00027 0.00032 1.92375 R4 2.88982 -0.00039 0.00057 -0.01295 -0.01238 2.87743 R5 2.90158 0.00121 -0.00057 0.00848 0.00792 2.90950 R6 2.09668 0.00007 -0.00023 0.00032 0.00009 2.09677 R7 2.28470 0.00137 -0.00002 0.00444 0.00442 2.28912 R8 2.59272 -0.01290 0.00058 -0.04376 -0.04318 2.54954 R9 1.83705 0.00366 0.00056 -0.00422 -0.00366 1.83339 R10 2.91733 -0.00063 -0.00026 0.00003 -0.00023 2.91710 R11 2.07192 -0.00006 0.00012 -0.00113 -0.00101 2.07091 R12 2.06772 0.00021 -0.00001 0.00066 0.00065 2.06837 R13 2.86816 0.00239 0.00059 -0.00370 -0.00311 2.86505 R14 2.06821 0.00028 -0.00006 0.00164 0.00159 2.06980 R15 2.06635 0.00038 0.00015 0.00025 0.00040 2.06675 R16 2.33485 -0.00474 -0.00043 -0.00568 -0.00611 2.32874 R17 2.56848 0.00649 0.00081 0.00359 0.00441 2.57289 R18 2.73009 0.00136 0.00019 -0.00239 -0.00220 2.72789 R19 1.90514 0.00696 0.00002 0.00916 0.00918 1.91432 R20 2.92394 0.00150 0.00096 -0.01019 -0.00923 2.91472 R21 2.93266 -0.00326 -0.00089 -0.00578 -0.00667 2.92599 R22 2.08128 -0.00146 -0.00021 -0.00399 -0.00420 2.07708 R23 2.32088 -0.00040 -0.00057 0.00264 0.00208 2.32296 R24 2.55976 0.00518 0.00098 0.00161 0.00259 2.56235 R25 3.49640 -0.00228 0.00040 -0.02460 -0.02420 3.47220 R26 2.06646 0.00067 0.00014 0.00114 0.00128 2.06774 R27 2.06996 -0.00010 -0.00007 0.00109 0.00102 2.07098 R28 2.55809 0.00003 -0.00011 -0.00035 -0.00045 2.55764 R29 2.72900 0.00185 0.00088 -0.00512 -0.00425 2.72476 R30 1.90183 0.00355 0.00009 0.00295 0.00304 1.90486 R31 2.86464 0.00187 0.00048 -0.00121 -0.00074 2.86390 R32 2.08077 -0.00050 -0.00007 -0.00287 -0.00294 2.07784 R33 2.06157 0.00027 -0.00019 0.00264 0.00245 2.06402 R34 2.27397 0.00149 0.00004 0.00453 0.00456 2.27853 R35 2.61222 -0.01651 0.00055 -0.05169 -0.05113 2.56108 R36 1.83495 0.00409 0.00056 -0.00330 -0.00274 1.83221 A1 1.90369 0.00008 -0.00019 -0.00095 -0.00114 1.90255 A2 1.91094 0.00003 -0.00006 -0.00277 -0.00284 1.90811 A3 1.87901 -0.00006 -0.00026 -0.00257 -0.00283 1.87617 A4 1.84881 0.00004 -0.00033 0.00154 0.00123 1.85004 A5 1.91945 -0.00040 0.00014 -0.00557 -0.00544 1.91401 A6 1.96825 0.00054 0.00045 -0.00383 -0.00339 1.96486 A7 2.01580 0.00036 -0.00067 0.00972 0.00905 2.02485 A8 1.82258 -0.00062 -0.00001 0.00012 0.00011 1.82270 A9 1.88916 0.00011 0.00040 -0.00169 -0.00132 1.88785 A10 2.15002 0.00152 -0.00022 0.00646 0.00590 2.15592 A11 2.00276 -0.00203 -0.00045 0.00466 0.00387 2.00663 A12 2.12932 0.00056 0.00072 -0.00907 -0.00868 2.12063 A13 1.85541 -0.00230 0.00063 -0.02188 -0.02125 1.83416 A14 1.98219 0.00145 -0.00050 0.01268 0.01216 1.99434 A15 1.88838 -0.00094 0.00024 -0.01095 -0.01067 1.87771 A16 1.90378 0.00029 -0.00037 0.01010 0.00971 1.91349 A17 1.88814 -0.00015 0.00032 -0.00438 -0.00403 1.88411 A18 1.93605 -0.00094 0.00019 -0.00555 -0.00548 1.93057 A19 1.86072 0.00021 0.00017 -0.00327 -0.00310 1.85763 A20 1.93455 0.00017 0.00002 0.00337 0.00334 1.93789 A21 1.91717 -0.00006 0.00039 -0.00814 -0.00779 1.90938 A22 1.92453 -0.00051 -0.00006 0.00021 0.00008 1.92461 A23 1.87179 -0.00067 0.00013 -0.01210 -0.01198 1.85981 A24 1.92987 0.00071 -0.00054 0.01365 0.01309 1.94296 A25 1.88453 0.00035 0.00008 0.00253 0.00264 1.88717 A26 2.12605 0.00105 0.00115 -0.00977 -0.00958 2.11647 A27 2.00781 0.00139 -0.00038 0.01003 0.00868 2.01649 A28 2.14930 -0.00246 -0.00076 -0.00082 -0.00256 2.14674 A29 2.14899 -0.00713 0.00021 -0.03347 -0.03295 2.11604 A30 2.02970 0.00666 0.00139 0.04137 0.04294 2.07264 A31 1.98623 0.00035 0.00441 -0.02418 -0.01931 1.96692 A32 1.84244 0.00602 0.00159 0.02461 0.02477 1.86721 A33 2.02778 -0.00450 -0.00117 -0.03275 -0.03389 1.99389 A34 1.89005 -0.00033 -0.00193 -0.00081 -0.00306 1.88699 A35 1.93754 -0.00266 0.00470 -0.04890 -0.04417 1.89338 A36 1.87653 -0.00015 -0.00220 0.03719 0.03509 1.91163 A37 1.88392 0.00189 -0.00137 0.02638 0.02549 1.90941 A38 2.11824 0.00170 -0.00126 0.01620 0.01404 2.13228 A39 2.01981 -0.00216 0.00087 -0.00663 -0.00665 2.01316 A40 2.14435 0.00050 0.00024 -0.00652 -0.00716 2.13719 A41 2.04521 -0.00692 -0.00258 -0.00608 -0.00883 2.03637 A42 1.91590 0.00246 0.00120 -0.00251 -0.00153 1.91437 A43 1.89727 0.00044 0.00025 0.00569 0.00587 1.90315 A44 1.85447 0.00146 0.00055 -0.02236 -0.02195 1.83251 A45 1.86528 0.00369 -0.00002 0.03207 0.03206 1.89735 A46 1.87896 -0.00076 0.00078 -0.00684 -0.00593 1.87303 A47 1.66506 0.00211 0.00057 0.00785 0.00841 1.67347 A48 2.14313 -0.00184 0.00008 -0.01549 -0.01580 2.12733 A49 2.09339 0.00005 0.00044 -0.00318 -0.00312 2.09027 A50 2.04466 0.00175 -0.00033 0.01512 0.01437 2.05903 A51 2.01358 -0.00240 -0.00168 -0.01654 -0.01823 1.99535 A52 1.93133 0.00101 -0.00061 0.01622 0.01571 1.94704 A53 1.89849 -0.00035 0.00008 -0.01359 -0.01350 1.88499 A54 1.84611 0.00125 0.00097 0.01591 0.01691 1.86301 A55 1.89669 0.00115 -0.00017 0.01235 0.01199 1.90868 A56 1.87233 -0.00052 0.00162 -0.01382 -0.01223 1.86010 A57 2.17986 -0.00129 0.00150 -0.02035 -0.01953 2.16033 A58 1.94907 0.00093 -0.00184 0.03160 0.02908 1.97814 A59 2.15204 0.00041 0.00031 -0.00696 -0.00734 2.14470 A60 1.86873 -0.00298 0.00079 -0.02753 -0.02675 1.84198 D1 -0.85300 0.00041 -0.00415 0.03323 0.02908 -0.82391 D2 -3.04259 0.00019 -0.00320 0.02371 0.02051 -3.02207 D3 1.13019 -0.00004 -0.00413 0.03239 0.02826 1.15844 D4 -2.90500 0.00043 -0.00369 0.03848 0.03478 -2.87022 D5 1.18859 0.00020 -0.00275 0.02895 0.02621 1.21480 D6 -0.92182 -0.00002 -0.00367 0.03763 0.03395 -0.88787 D7 0.76313 -0.00063 0.00965 -0.03046 -0.02088 0.74225 D8 -2.42767 0.00059 0.01098 0.01563 0.02666 -2.40101 D9 2.89220 -0.00088 0.00917 -0.03026 -0.02115 2.87105 D10 -0.29860 0.00034 0.01050 0.01583 0.02639 -0.27221 D11 -1.31866 -0.00097 0.00928 -0.02688 -0.01764 -1.33631 D12 1.77372 0.00025 0.01062 0.01922 0.02989 1.80361 D13 -2.84375 -0.00016 -0.00737 0.02634 0.01901 -2.82474 D14 -0.74730 -0.00009 -0.00711 0.02123 0.01412 -0.73318 D15 1.27033 -0.00019 -0.00698 0.01679 0.00976 1.28008 D16 1.34863 -0.00016 -0.00659 0.02182 0.01528 1.36391 D17 -2.83810 -0.00009 -0.00633 0.01671 0.01039 -2.82771 D18 -0.82047 -0.00019 -0.00620 0.01227 0.00603 -0.81445 D19 -0.68646 0.00033 -0.00645 0.01693 0.01053 -0.67593 D20 1.40999 0.00040 -0.00619 0.01183 0.00564 1.41563 D21 -2.85557 0.00030 -0.00606 0.00739 0.00128 -2.85429 D22 -3.10585 -0.00066 -0.00183 -0.01646 -0.01812 -3.12397 D23 -0.01282 0.00057 -0.00053 0.02951 0.02881 0.01599 D24 -3.04881 -0.00111 0.00470 -0.24359 -0.23888 2.99549 D25 1.16900 -0.00036 0.00428 -0.22562 -0.22133 0.94767 D26 -0.90591 -0.00044 0.00399 -0.22381 -0.21981 -1.12571 D27 1.13779 -0.00073 0.00449 -0.23476 -0.23026 0.90753 D28 -0.92759 0.00002 0.00407 -0.21679 -0.21271 -1.14030 D29 -3.00249 -0.00006 0.00378 -0.21497 -0.21119 3.06950 D30 -0.89727 -0.00038 0.00399 -0.22512 -0.22115 -1.11842 D31 -2.96265 0.00038 0.00357 -0.20715 -0.20360 3.11694 D32 1.24563 0.00029 0.00327 -0.20533 -0.20208 1.04355 D33 -1.48237 0.00113 -0.00394 0.03131 0.02731 -1.45506 D34 1.65168 -0.00081 -0.00348 -0.04884 -0.05221 1.59947 D35 0.61033 0.00075 -0.00337 0.01587 0.01244 0.62278 D36 -2.53880 -0.00120 -0.00292 -0.06427 -0.06708 -2.60588 D37 2.66101 0.00117 -0.00350 0.01927 0.01564 2.67665 D38 -0.48813 -0.00078 -0.00305 -0.06087 -0.06388 -0.55201 D39 2.93069 0.00076 0.00323 0.05687 0.05990 2.99059 D40 0.32467 0.00058 -0.01311 0.09646 0.08371 0.40838 D41 -0.21855 -0.00120 0.00369 -0.02451 -0.02118 -0.23974 D42 -2.82457 -0.00138 -0.01264 0.01508 0.00263 -2.82195 D43 -2.45725 -0.00210 0.00356 0.10236 0.10563 -2.35162 D44 1.67068 -0.00035 -0.00307 0.16822 0.16528 1.83596 D45 -0.45173 0.00054 0.00091 0.15689 0.15755 -0.29418 D46 0.16067 -0.00012 0.01897 0.08180 0.10076 0.26142 D47 -1.99459 0.00163 0.01235 0.14766 0.16041 -1.83418 D48 2.16618 0.00252 0.01633 0.13632 0.15268 2.31887 D49 -0.06646 0.00113 0.02577 -0.03386 -0.00779 -0.07425 D50 3.03344 0.00221 0.02290 0.04550 0.06909 3.10253 D51 2.14492 -0.00202 0.02865 -0.08871 -0.06033 2.08459 D52 -1.03836 -0.00094 0.02578 -0.00935 0.01655 -1.02181 D53 -2.08127 -0.00132 0.02823 -0.06184 -0.03424 -2.11551 D54 1.01864 -0.00024 0.02536 0.01752 0.04264 1.06128 D55 -0.82352 0.00150 -0.00321 -0.12889 -0.13158 -0.95510 D56 1.29289 0.00041 -0.00340 -0.16540 -0.16823 1.12466 D57 -2.93925 0.00115 -0.00161 -0.17177 -0.17283 -3.11208 D58 -2.92855 -0.00110 -0.00837 -0.09859 -0.10746 -3.03601 D59 -0.81213 -0.00219 -0.00855 -0.13510 -0.14411 -0.95624 D60 1.23892 -0.00145 -0.00676 -0.14147 -0.14872 1.09020 D61 1.30214 -0.00055 -0.00749 -0.13186 -0.13944 1.16270 D62 -2.86464 -0.00164 -0.00767 -0.16837 -0.17608 -3.04072 D63 -0.81359 -0.00090 -0.00588 -0.17474 -0.18069 -0.99427 D64 -3.05776 -0.00263 0.00665 -0.22476 -0.21765 3.00777 D65 0.15377 -0.00207 0.00101 -0.16344 -0.16228 -0.00851 D66 0.04146 -0.00150 0.00367 -0.14349 -0.13997 -0.09851 D67 -3.03020 -0.00095 -0.00198 -0.08217 -0.08461 -3.11480 D68 -0.43204 0.00012 -0.01004 -0.10908 -0.11906 -0.55109 D69 -2.58022 0.00044 -0.01030 -0.08368 -0.09421 -2.67443 D70 1.70030 -0.00108 -0.01144 -0.08017 -0.09145 1.60886 D71 -2.26001 0.00060 0.00146 0.03359 0.03504 -2.22497 D72 1.92843 -0.00010 0.00182 0.01199 0.01389 1.94232 D73 -0.12419 0.00015 0.00014 0.02758 0.02792 -0.09627 D74 0.81347 0.00001 0.00696 -0.02678 -0.02001 0.79347 D75 -1.28127 -0.00070 0.00732 -0.04837 -0.04116 -1.32243 D76 2.94930 -0.00045 0.00564 -0.03279 -0.02713 2.92217 D77 2.91400 -0.00101 -0.01690 -0.08994 -0.10678 2.80722 D78 -0.29729 -0.00025 -0.01734 -0.02251 -0.03994 -0.33723 D79 -1.22837 -0.00033 -0.01802 -0.06794 -0.08595 -1.31432 D80 1.84353 0.00043 -0.01846 -0.00052 -0.01912 1.82441 D81 0.77721 0.00024 -0.01572 -0.07010 -0.08567 0.69154 D82 -2.43408 0.00101 -0.01616 -0.00268 -0.01884 -2.45291 D83 -3.09650 -0.00028 -0.00106 -0.02422 -0.02550 -3.12200 D84 -0.02330 0.00039 -0.00144 0.04128 0.04007 0.01676 Item Value Threshold Converged? Maximum Force 0.016508 0.002500 NO RMS Force 0.002412 0.001667 NO Maximum Displacement 1.224287 0.010000 NO RMS Displacement 0.281358 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468185 0.000000 3 C 2.388825 1.522672 0.000000 4 O 2.766265 2.413162 1.211352 0.000000 5 O 3.502883 2.423486 1.349159 2.235087 0.000000 6 C 2.459151 1.539640 2.597219 3.721131 2.794581 7 C 3.835151 2.589787 3.337419 4.512667 3.110596 8 C 4.939832 3.912079 4.726060 5.926395 4.349502 9 O 5.383587 4.540795 5.601272 6.765038 5.420991 10 N 5.711263 4.688921 5.196808 6.402305 4.507901 11 C 7.019936 6.081231 6.631313 7.834887 5.909693 12 C 8.065929 6.988905 7.267664 8.433487 6.320553 13 O 7.926120 6.745604 6.782663 7.890469 5.698149 14 C 7.379571 6.691682 7.278021 8.450410 6.615554 15 S 6.649444 6.290961 7.137909 8.258401 6.787662 16 N 9.337032 8.300405 8.618077 9.785632 7.669200 17 C 10.476131 9.380788 9.526972 10.649239 8.458269 18 C 11.433476 10.442113 10.576338 11.686333 9.496813 19 O 12.306874 11.300235 11.308871 12.373882 10.159889 20 O 11.388538 10.518616 10.806477 11.947081 9.829375 21 H 1.018707 2.041470 2.466082 2.366434 3.755108 22 H 1.018003 2.044795 3.274773 3.678401 4.353867 23 H 2.153512 1.109563 2.095676 2.786123 2.977930 24 H 4.154694 3.225894 1.855536 2.236841 0.970188 25 H 2.539413 2.142645 3.482466 4.491632 3.861636 26 H 2.815014 2.168182 2.762452 3.865229 2.671726 27 H 4.025361 2.792455 3.689993 4.748818 3.709254 28 H 4.272289 2.883168 3.104478 4.255416 2.504735 29 H 5.826868 4.693912 4.900613 6.070468 3.995940 30 H 7.336596 6.399656 7.119491 8.330428 6.522635 31 H 7.409344 6.748941 7.140935 8.266860 6.373784 32 H 8.438331 7.750555 8.355377 9.533486 7.669543 33 H 9.583712 8.638060 9.101561 10.291498 8.248711 34 H 11.139662 9.983904 10.161686 11.285388 9.111063 35 H 10.205377 9.058980 9.040165 10.112622 7.888997 36 H 12.146135 11.322461 11.578081 12.700300 10.586188 37 H 6.419722 5.976740 7.007565 8.155098 6.772508 6 7 8 9 10 6 C 0.000000 7 C 1.543663 0.000000 8 C 2.522194 1.516120 0.000000 9 O 3.190226 2.399278 1.232316 0.000000 10 N 3.278216 2.435575 1.361512 2.280325 0.000000 11 C 4.616369 3.790976 2.444614 2.801611 1.443537 12 C 5.648248 4.660980 3.565031 4.112138 2.400729 13 O 5.574315 4.540114 3.800647 4.616454 2.642041 14 C 5.178939 4.766552 3.459510 3.651502 2.513293 15 S 4.798922 4.835620 3.650016 3.512099 3.275490 16 N 6.918472 5.938844 4.727243 5.049162 3.641858 17 C 8.077163 7.058772 5.982598 6.403671 4.845571 18 C 9.095142 8.232708 7.103224 7.483192 5.893704 19 O 10.010786 9.164642 8.126360 8.588820 6.875433 20 O 9.085619 8.343270 7.077821 7.294659 5.922709 21 H 3.343084 4.604037 5.828297 6.307382 6.590658 22 H 2.729712 4.026947 4.987600 5.196529 5.918120 23 H 2.160282 2.669726 4.076924 4.575522 5.043054 24 H 3.753585 4.037321 5.252112 6.354600 5.299820 25 H 1.095879 2.150965 2.675098 2.917042 3.610603 26 H 1.094533 2.184165 2.810899 3.627820 3.119579 27 H 2.169269 1.095289 2.108280 2.550595 3.265400 28 H 2.179200 1.093675 2.168099 3.253578 2.582531 29 H 3.464946 2.586906 2.051062 3.154346 1.013015 30 H 4.940846 3.987982 2.515156 2.410435 2.068490 31 H 5.310458 5.042106 3.952152 4.402138 2.814607 32 H 6.228157 5.729936 4.340262 4.360187 3.431431 33 H 7.185140 6.278338 4.924281 5.021531 3.956242 34 H 8.705522 7.559002 6.482298 6.805766 5.480938 35 H 7.858948 6.842799 5.959010 6.569969 4.772225 36 H 9.892913 9.218767 7.966244 8.187089 6.788421 37 H 4.481647 4.313572 3.019877 2.483030 3.080907 11 12 13 14 15 11 C 0.000000 12 C 1.542401 0.000000 13 O 2.430862 1.229256 0.000000 14 C 1.548366 2.508112 3.459080 0.000000 15 S 2.885820 4.219548 5.079929 1.837408 0.000000 16 N 2.451150 1.355939 2.266807 2.934537 4.716971 17 C 3.813286 2.446045 2.785712 4.227638 6.046562 18 C 4.761881 3.592962 4.013535 4.707118 6.448798 19 O 5.844168 4.584648 4.776205 5.777991 7.513120 20 O 4.637134 3.850354 4.588942 4.221426 5.780760 21 H 7.938876 8.912908 8.683349 8.342030 7.654922 22 H 7.144942 8.315500 8.302254 7.482694 6.583952 23 H 6.418319 7.297177 7.043932 7.210096 6.873304 24 H 6.660261 6.916733 6.171098 7.354102 7.614900 25 H 4.762762 6.004497 6.138858 5.165069 4.440132 26 H 4.408130 5.379692 5.284170 4.740055 4.393469 27 H 4.479083 5.340887 5.248413 5.559257 5.559192 28 H 3.972851 4.497818 4.093430 5.053203 5.432410 29 H 2.058750 2.367865 2.117190 3.107299 4.078084 30 H 1.099142 2.172671 3.138248 2.176286 3.149297 31 H 2.176264 2.692915 3.371420 1.094200 2.369331 32 H 2.169270 2.747253 3.865587 1.095915 2.422596 33 H 2.569566 2.052240 3.160120 2.718737 4.354657 34 H 4.450534 3.129024 3.430373 5.036544 6.808653 35 H 4.018743 2.500460 2.325392 4.569898 6.402583 36 H 5.525896 4.764777 5.439535 4.962040 6.414854 37 H 2.772814 4.277834 5.173691 2.391157 1.353442 16 17 18 19 20 16 N 0.000000 17 C 1.441880 0.000000 18 C 2.485160 1.515512 0.000000 19 O 3.598022 2.404683 1.205747 0.000000 20 O 2.681843 2.400198 1.355265 2.250543 0.000000 21 H 10.210007 11.302354 12.282644 13.119821 12.293119 22 H 9.537648 10.755115 11.721292 12.658542 11.593248 23 H 8.596713 9.675216 10.839811 11.722411 10.959900 24 H 8.247059 8.914819 9.926251 10.497445 10.345532 25 H 7.180627 8.445838 9.412773 10.399541 9.256381 26 H 6.639984 7.750869 8.643724 9.507269 8.615998 27 H 6.555436 7.678040 8.932991 9.891642 9.053575 28 H 5.830952 6.783236 7.997765 8.832322 8.275866 29 H 3.717658 4.696093 5.787931 6.649545 6.023018 30 H 2.745507 4.152214 5.164208 6.312142 4.955259 31 H 3.182168 4.239276 4.558708 5.490377 4.175633 32 H 2.631387 3.858005 4.125441 5.244386 3.414510 33 H 1.008011 2.111540 2.724226 3.925508 2.428455 34 H 2.110229 1.099544 2.113258 2.800157 2.987921 35 H 2.060444 1.092234 2.141770 2.639570 3.228039 36 H 3.637355 3.211864 1.865687 2.271023 0.969564 37 H 4.827275 6.253272 6.883134 8.023191 6.283889 21 22 23 24 25 21 H 0.000000 22 H 1.642460 0.000000 23 H 2.478185 2.389162 0.000000 24 H 4.216307 5.074037 3.716546 0.000000 25 H 3.524591 2.406735 2.603055 4.807500 0.000000 26 H 3.684604 3.271720 3.055545 3.560737 1.754323 27 H 4.701224 4.044874 2.425206 4.590848 2.509241 28 H 4.905323 4.671997 2.986121 3.322736 3.063040 29 H 6.618102 6.190021 5.075629 4.674807 4.060763 30 H 8.269621 7.325959 6.586166 7.327571 4.927830 31 H 8.329632 7.642343 7.387300 7.018386 5.442137 32 H 9.410022 8.496737 8.224301 8.392656 6.162170 33 H 10.503500 9.693727 8.938327 8.893400 7.298598 34 H 11.956485 11.378453 10.173221 9.571177 9.058771 35 H 10.971659 10.576917 9.368097 8.251858 8.359927 36 H 13.049152 12.366175 11.809424 11.070558 10.056917 37 H 7.434881 6.209898 6.363270 7.673699 3.981826 26 27 28 29 30 26 H 0.000000 27 H 3.080566 0.000000 28 H 2.524080 1.772333 0.000000 29 H 3.199492 3.484993 2.293972 0.000000 30 H 4.947091 4.437823 4.336134 2.833495 0.000000 31 H 4.673473 5.964877 5.165008 3.104382 3.077235 32 H 5.828901 6.446092 6.011656 3.996646 2.476838 33 H 6.927889 6.857064 6.334477 4.259806 2.619098 34 H 8.488970 8.054188 7.285449 5.364048 4.562570 35 H 7.495937 7.503364 6.409305 4.397618 4.532038 36 H 9.364755 9.961593 9.142600 6.867620 5.875732 37 H 4.392902 4.816613 5.072536 4.054599 2.590034 31 32 33 34 35 31 H 0.000000 32 H 1.764133 0.000000 33 H 3.187124 2.092122 0.000000 34 H 5.198063 4.603590 2.601368 0.000000 35 H 4.400012 4.434218 2.957935 1.757046 0.000000 36 H 4.813693 4.134709 3.380702 3.739574 3.935160 37 H 3.251898 2.900761 4.433987 6.846867 6.655644 36 37 36 H 0.000000 37 H 7.024492 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.679436 0.790282 -0.646652 2 6 0 4.783434 -0.099472 0.102405 3 6 0 4.961761 -1.483847 -0.506066 4 8 0 6.038925 -1.947699 -0.809271 5 8 0 3.818961 -2.177390 -0.688375 6 6 0 3.352521 0.468431 0.080879 7 6 0 2.424066 -0.109632 1.170242 8 6 0 1.106772 0.639533 1.216131 9 8 0 0.992432 1.694412 1.842836 10 7 0 0.112194 0.125978 0.441024 11 6 0 -1.239335 0.625349 0.529314 12 6 0 -2.171661 -0.602721 0.569504 13 8 0 -1.747685 -1.750488 0.451410 14 6 0 -1.663462 1.524992 -0.657361 15 16 0 -0.590786 2.972027 -1.020023 16 7 0 -3.492294 -0.324837 0.700952 17 6 0 -4.500822 -1.349488 0.591506 18 6 0 -5.604538 -1.035848 -0.398554 19 8 0 -6.334533 -1.868970 -0.874831 20 8 0 -5.697651 0.282405 -0.699027 21 1 0 6.595253 0.350812 -0.723523 22 1 0 5.799465 1.659645 -0.130774 23 1 0 5.091451 -0.221073 1.161399 24 1 0 4.096976 -3.028797 -1.061307 25 1 0 3.423503 1.550793 0.237096 26 1 0 2.915583 0.326953 -0.912636 27 1 0 2.891130 0.019716 2.152474 28 1 0 2.267598 -1.179540 1.006107 29 1 0 0.151123 -0.853052 0.183765 30 1 0 -1.334535 1.189779 1.467646 31 1 0 -1.669271 0.938328 -1.580976 32 1 0 -2.686852 1.879301 -0.489526 33 1 0 -3.797420 0.633266 0.771827 34 1 0 -4.987847 -1.541909 1.558345 35 1 0 -4.007116 -2.279380 0.300764 36 1 0 -6.440352 0.355890 -1.317938 37 1 0 -0.207473 3.184930 0.260426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5328847 0.1080231 0.0974328 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1695.8041868470 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12363429 A.U. after 15 cycles Convg = 0.3574D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007845108 RMS 0.001928840 Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.17D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00256 0.00293 0.00428 0.00695 Eigenvalues --- 0.00750 0.01282 0.01430 0.01443 0.01576 Eigenvalues --- 0.01758 0.02114 0.02191 0.02282 0.02462 Eigenvalues --- 0.02591 0.02721 0.02890 0.03249 0.03683 Eigenvalues --- 0.03973 0.03978 0.04390 0.04427 0.04438 Eigenvalues --- 0.04571 0.04752 0.05018 0.05214 0.05350 Eigenvalues --- 0.05490 0.05537 0.05748 0.06986 0.07134 Eigenvalues --- 0.07311 0.08593 0.09421 0.10607 0.11937 Eigenvalues --- 0.12567 0.12846 0.13610 0.14341 0.14870 Eigenvalues --- 0.15914 0.15993 0.16005 0.16019 0.16072 Eigenvalues --- 0.16658 0.18405 0.18496 0.18771 0.19126 Eigenvalues --- 0.21466 0.21917 0.22027 0.22284 0.22770 Eigenvalues --- 0.24330 0.24828 0.24983 0.24991 0.25033 Eigenvalues --- 0.25291 0.25534 0.25775 0.26074 0.26572 Eigenvalues --- 0.27021 0.27398 0.28494 0.31655 0.34198 Eigenvalues --- 0.34222 0.34258 0.34313 0.34322 0.34334 Eigenvalues --- 0.34495 0.34567 0.34635 0.34757 0.35693 Eigenvalues --- 0.37031 0.37844 0.38624 0.38998 0.43899 Eigenvalues --- 0.43917 0.46008 0.46988 0.61016 0.62518 Eigenvalues --- 0.65075 0.67456 0.69004 0.76638 0.77673 Eigenvalues --- 0.92226 0.92400 0.93952 0.94050 1.01295 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.68461 0.31539 Cosine: 0.910 > 0.500 Length: 1.099 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.18540118 RMS(Int)= 0.01949389 Iteration 2 RMS(Cart)= 0.07399289 RMS(Int)= 0.00140840 Iteration 3 RMS(Cart)= 0.00367450 RMS(Int)= 0.00011255 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00011253 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77447 -0.00076 -0.00327 0.00045 -0.00283 2.77164 R2 1.92508 -0.00026 -0.00029 -0.00039 -0.00068 1.92440 R3 1.92375 -0.00010 -0.00010 -0.00047 -0.00057 1.92318 R4 2.87743 0.00208 0.00391 -0.00083 0.00308 2.88051 R5 2.90950 -0.00148 -0.00250 0.00237 -0.00013 2.90937 R6 2.09677 -0.00013 -0.00003 0.00151 0.00149 2.09826 R7 2.28912 0.00257 -0.00139 0.00167 0.00028 2.28940 R8 2.54954 0.00405 0.01362 -0.01043 0.00319 2.55273 R9 1.83339 0.00630 0.00115 0.00424 0.00539 1.83878 R10 2.91710 -0.00144 0.00007 -0.00268 -0.00261 2.91449 R11 2.07091 0.00037 0.00032 -0.00017 0.00015 2.07106 R12 2.06837 -0.00004 -0.00020 0.00048 0.00028 2.06865 R13 2.86505 0.00314 0.00098 0.00463 0.00561 2.87066 R14 2.06980 0.00009 -0.00050 0.00146 0.00096 2.07076 R15 2.06675 0.00091 -0.00013 0.00057 0.00044 2.06719 R16 2.32874 -0.00289 0.00193 -0.00290 -0.00098 2.32777 R17 2.57289 0.00685 -0.00139 0.00719 0.00580 2.57869 R18 2.72789 0.00224 0.00069 0.00467 0.00536 2.73325 R19 1.91432 0.00274 -0.00290 0.00939 0.00649 1.92081 R20 2.91472 0.00325 0.00291 0.00078 0.00369 2.91841 R21 2.92599 -0.00071 0.00210 -0.00387 -0.00177 2.92422 R22 2.07708 -0.00116 0.00133 -0.00345 -0.00213 2.07495 R23 2.32296 -0.00206 -0.00065 0.00163 0.00097 2.32393 R24 2.56235 0.00657 -0.00082 0.00372 0.00290 2.56525 R25 3.47220 0.00152 0.00763 -0.00487 0.00276 3.47496 R26 2.06774 0.00044 -0.00040 0.00102 0.00061 2.06835 R27 2.07098 -0.00115 -0.00032 -0.00227 -0.00259 2.06839 R28 2.55764 -0.00125 0.00014 -0.00153 -0.00138 2.55625 R29 2.72476 0.00519 0.00134 0.00291 0.00424 2.72900 R30 1.90486 0.00152 -0.00096 0.00326 0.00230 1.90717 R31 2.86390 0.00211 0.00023 0.00272 0.00296 2.86686 R32 2.07784 0.00061 0.00093 0.00005 0.00097 2.07881 R33 2.06402 -0.00077 -0.00077 0.00077 -0.00001 2.06402 R34 2.27853 0.00364 -0.00144 0.00217 0.00073 2.27926 R35 2.56108 0.00149 0.01613 -0.01488 0.00125 2.56233 R36 1.83221 0.00644 0.00086 0.00460 0.00546 1.83768 A1 1.90255 -0.00063 0.00036 -0.00159 -0.00123 1.90132 A2 1.90811 0.00009 0.00089 0.00151 0.00241 1.91052 A3 1.87617 0.00025 0.00089 0.00228 0.00317 1.87934 A4 1.85004 0.00066 -0.00039 0.00579 0.00540 1.85545 A5 1.91401 0.00027 0.00172 -0.00054 0.00119 1.91520 A6 1.96486 0.00022 0.00107 0.00599 0.00707 1.97193 A7 2.02485 -0.00131 -0.00285 -0.00104 -0.00391 2.02094 A8 1.82270 -0.00004 -0.00004 -0.00666 -0.00673 1.81596 A9 1.88785 0.00019 0.00042 -0.00325 -0.00286 1.88499 A10 2.15592 -0.00095 -0.00186 0.00525 0.00346 2.15939 A11 2.00663 -0.00258 -0.00122 -0.00697 -0.00812 1.99851 A12 2.12063 0.00353 0.00274 0.00172 0.00453 2.12516 A13 1.83416 0.00253 0.00670 -0.00089 0.00582 1.83998 A14 1.99434 -0.00085 -0.00383 0.00640 0.00257 1.99691 A15 1.87771 0.00002 0.00337 -0.00854 -0.00519 1.87252 A16 1.91349 0.00021 -0.00306 0.00528 0.00222 1.91571 A17 1.88411 0.00058 0.00127 -0.00093 0.00033 1.88445 A18 1.93057 0.00010 0.00173 -0.00337 -0.00161 1.92896 A19 1.85763 -0.00001 0.00098 0.00048 0.00146 1.85909 A20 1.93789 -0.00156 -0.00105 -0.00595 -0.00699 1.93090 A21 1.90938 0.00047 0.00246 -0.00337 -0.00091 1.90847 A22 1.92461 0.00021 -0.00002 -0.00066 -0.00065 1.92396 A23 1.85981 0.00052 0.00378 -0.00466 -0.00090 1.85892 A24 1.94296 0.00061 -0.00413 0.01082 0.00670 1.94966 A25 1.88717 -0.00020 -0.00083 0.00373 0.00288 1.89005 A26 2.11647 0.00367 0.00302 0.00271 0.00603 2.12250 A27 2.01649 0.00006 -0.00274 0.00664 0.00421 2.02070 A28 2.14674 -0.00365 0.00081 -0.01134 -0.01022 2.13652 A29 2.11604 -0.00340 0.01039 -0.02749 -0.01755 2.09850 A30 2.07264 0.00069 -0.01354 0.01986 0.00574 2.07838 A31 1.96692 0.00290 0.00609 -0.02158 -0.01594 1.95098 A32 1.86721 0.00025 -0.00781 0.01551 0.00810 1.87531 A33 1.99389 -0.00337 0.01069 -0.02170 -0.01099 1.98290 A34 1.88699 0.00032 0.00097 -0.00052 0.00038 1.88737 A35 1.89338 0.00463 0.01393 -0.01922 -0.00526 1.88812 A36 1.91163 -0.00095 -0.01107 0.02700 0.01586 1.92749 A37 1.90941 -0.00086 -0.00804 0.00146 -0.00673 1.90268 A38 2.13228 -0.00499 -0.00443 -0.00012 -0.00439 2.12788 A39 2.01316 0.00318 0.00210 -0.00273 -0.00047 2.01269 A40 2.13719 0.00185 0.00226 0.00300 0.00541 2.14260 A41 2.03637 -0.00785 0.00278 -0.02569 -0.02286 2.01352 A42 1.91437 0.00107 0.00048 -0.00256 -0.00202 1.91235 A43 1.90315 0.00299 -0.00185 0.01034 0.00854 1.91169 A44 1.83251 0.00307 0.00692 0.00385 0.01073 1.84325 A45 1.89735 0.00203 -0.01011 0.01679 0.00670 1.90404 A46 1.87303 -0.00095 0.00187 -0.00154 0.00025 1.87328 A47 1.67347 0.00279 -0.00265 0.01532 0.01266 1.68613 A48 2.12733 0.00168 0.00498 -0.00252 0.00250 2.12983 A49 2.09027 -0.00045 0.00098 -0.00649 -0.00547 2.08480 A50 2.05903 -0.00117 -0.00453 0.00433 -0.00016 2.05887 A51 1.99535 -0.00024 0.00575 0.00280 0.00854 2.00389 A52 1.94704 -0.00052 -0.00495 0.00820 0.00320 1.95024 A53 1.88499 0.00087 0.00426 -0.00347 0.00080 1.88580 A54 1.86301 0.00069 -0.00533 0.00339 -0.00198 1.86103 A55 1.90868 -0.00116 -0.00378 -0.00285 -0.00657 1.90210 A56 1.86010 0.00035 0.00386 -0.00908 -0.00523 1.85487 A57 2.16033 0.00173 0.00616 -0.00879 -0.00304 2.15730 A58 1.97814 -0.00415 -0.00917 0.00669 -0.00290 1.97525 A59 2.14470 0.00242 0.00231 0.00199 0.00388 2.14859 A60 1.84198 0.00260 0.00844 -0.00575 0.00268 1.84467 D1 -0.82391 -0.00037 -0.00917 0.05799 0.04881 -0.77510 D2 -3.02207 0.00065 -0.00647 0.05583 0.04935 -2.97272 D3 1.15844 0.00008 -0.00891 0.05637 0.04746 1.20591 D4 -2.87022 -0.00036 -0.01097 0.05530 0.04433 -2.82589 D5 1.21480 0.00065 -0.00827 0.05314 0.04487 1.25968 D6 -0.88787 0.00009 -0.01071 0.05368 0.04298 -0.84489 D7 0.74225 0.00049 0.00659 -0.10103 -0.09443 0.64783 D8 -2.40101 -0.00072 -0.00841 -0.10165 -0.11008 -2.51109 D9 2.87105 0.00049 0.00667 -0.09801 -0.09134 2.77971 D10 -0.27221 -0.00073 -0.00832 -0.09864 -0.10699 -0.37920 D11 -1.33631 -0.00004 0.00556 -0.10731 -0.10171 -1.43802 D12 1.80361 -0.00126 -0.00943 -0.10794 -0.11737 1.68625 D13 -2.82474 -0.00058 -0.00600 -0.00078 -0.00678 -2.83153 D14 -0.73318 -0.00036 -0.00445 -0.00395 -0.00840 -0.74158 D15 1.28008 -0.00024 -0.00308 -0.00529 -0.00835 1.27173 D16 1.36391 -0.00074 -0.00482 -0.00724 -0.01207 1.35184 D17 -2.82771 -0.00052 -0.00328 -0.01041 -0.01369 -2.84140 D18 -0.81445 -0.00040 -0.00190 -0.01175 -0.01364 -0.82808 D19 -0.67593 -0.00002 -0.00332 0.00419 0.00085 -0.67508 D20 1.41563 0.00020 -0.00178 0.00101 -0.00077 1.41486 D21 -2.85429 0.00032 -0.00040 -0.00033 -0.00072 -2.85501 D22 -3.12397 0.00051 0.00571 0.00662 0.01228 -3.11168 D23 0.01599 -0.00068 -0.00909 0.00601 -0.00303 0.01297 D24 2.99549 0.00025 0.07534 -0.08783 -0.01250 2.98300 D25 0.94767 0.00025 0.06980 -0.07651 -0.00672 0.94095 D26 -1.12571 0.00008 0.06932 -0.07862 -0.00929 -1.13501 D27 0.90753 0.00034 0.07262 -0.08041 -0.00779 0.89974 D28 -1.14030 0.00035 0.06709 -0.06909 -0.00201 -1.14230 D29 3.06950 0.00018 0.06661 -0.07119 -0.00458 3.06492 D30 -1.11842 -0.00004 0.06975 -0.07861 -0.00886 -1.12728 D31 3.11694 -0.00004 0.06421 -0.06729 -0.00308 3.11386 D32 1.04355 -0.00021 0.06373 -0.06939 -0.00565 1.03790 D33 -1.45506 -0.00032 -0.00861 0.05576 0.04715 -1.40791 D34 1.59947 0.00049 0.01647 0.03038 0.04680 1.64627 D35 0.62278 -0.00030 -0.00392 0.04558 0.04168 0.66445 D36 -2.60588 0.00050 0.02116 0.02021 0.04133 -2.56455 D37 2.67665 0.00010 -0.00493 0.05313 0.04825 2.72490 D38 -0.55201 0.00091 0.02015 0.02776 0.04790 -0.50410 D39 2.99059 -0.00021 -0.01889 0.00222 -0.01673 2.97386 D40 0.40838 -0.00151 -0.02640 0.06723 0.04083 0.44922 D41 -0.23974 0.00102 0.00668 -0.02284 -0.01617 -0.25591 D42 -2.82195 -0.00028 -0.00083 0.04216 0.04139 -2.78056 D43 -2.35162 0.00069 -0.03331 -0.06445 -0.09785 -2.44947 D44 1.83596 -0.00324 -0.05213 -0.03781 -0.09012 1.74584 D45 -0.29418 -0.00012 -0.04969 -0.02480 -0.07457 -0.36875 D46 0.26142 0.00142 -0.03178 -0.11345 -0.14508 0.11635 D47 -1.83418 -0.00251 -0.05059 -0.08680 -0.13734 -1.97152 D48 2.31887 0.00060 -0.04815 -0.07380 -0.12180 2.19707 D49 -0.07425 -0.00030 0.00246 -0.26330 -0.26090 -0.33515 D50 3.10253 -0.00164 -0.02179 -0.26787 -0.28978 2.81276 D51 2.08459 -0.00149 0.01903 -0.29146 -0.27240 1.81219 D52 -1.02181 -0.00282 -0.00522 -0.29604 -0.30128 -1.32309 D53 -2.11551 -0.00032 0.01080 -0.28539 -0.27448 -2.38999 D54 1.06128 -0.00166 -0.01345 -0.28996 -0.30336 0.75792 D55 -0.95510 0.00144 0.04150 -0.08843 -0.04713 -1.00223 D56 1.12466 0.00089 0.05306 -0.10309 -0.05020 1.07447 D57 -3.11208 0.00209 0.05451 -0.10042 -0.04608 3.12503 D58 -3.03601 0.00000 0.03389 -0.08080 -0.04679 -3.08280 D59 -0.95624 -0.00054 0.04545 -0.09547 -0.04986 -1.00610 D60 1.09020 0.00066 0.04690 -0.09279 -0.04574 1.04446 D61 1.16270 -0.00110 0.04398 -0.10292 -0.05893 1.10377 D62 -3.04072 -0.00165 0.05553 -0.11758 -0.06200 -3.10272 D63 -0.99427 -0.00045 0.05699 -0.11491 -0.05788 -1.05216 D64 3.00777 0.00104 0.06864 -0.06985 -0.00128 3.00650 D65 -0.00851 0.00064 0.05118 -0.02556 0.02560 0.01709 D66 -0.09851 -0.00015 0.04415 -0.07437 -0.03021 -0.12872 D67 -3.11480 -0.00055 0.02668 -0.03008 -0.00333 -3.11813 D68 -0.55109 -0.00003 0.03755 0.00925 0.04674 -0.50435 D69 -2.67443 0.00118 0.02971 0.02567 0.05553 -2.61890 D70 1.60886 -0.00016 0.02884 0.01799 0.04674 1.65560 D71 -2.22497 0.00017 -0.01105 -0.00730 -0.01834 -2.24331 D72 1.94232 -0.00017 -0.00438 -0.02015 -0.02455 1.91776 D73 -0.09627 -0.00084 -0.00881 -0.01164 -0.02049 -0.11676 D74 0.79347 0.00061 0.00631 -0.05157 -0.04521 0.74826 D75 -1.32243 0.00027 0.01298 -0.06441 -0.05142 -1.37385 D76 2.92217 -0.00040 0.00856 -0.05591 -0.04736 2.87481 D77 2.80722 0.00148 0.03368 0.16141 0.19502 3.00224 D78 -0.33723 -0.00065 0.01260 0.11821 0.13087 -0.20637 D79 -1.31432 0.00117 0.02711 0.17633 0.20338 -1.11094 D80 1.82441 -0.00096 0.00603 0.13313 0.13923 1.96364 D81 0.69154 0.00138 0.02702 0.16609 0.19304 0.88458 D82 -2.45291 -0.00076 0.00594 0.12288 0.12888 -2.32403 D83 -3.12200 0.00089 0.00804 0.02897 0.03718 -3.08482 D84 0.01676 -0.00122 -0.01264 -0.01381 -0.02662 -0.00985 Item Value Threshold Converged? Maximum Force 0.007845 0.002500 NO RMS Force 0.001929 0.001667 NO Maximum Displacement 1.287634 0.010000 NO RMS Displacement 0.242452 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466689 0.000000 3 C 2.393811 1.524302 0.000000 4 O 2.746011 2.416971 1.211500 0.000000 5 O 3.538363 2.420014 1.350847 2.239528 0.000000 6 C 2.458917 1.539572 2.595364 3.710515 2.802482 7 C 3.835609 2.590718 3.329525 4.520111 3.057024 8 C 4.933540 3.909967 4.723105 5.927860 4.328114 9 O 5.352347 4.521590 5.585772 6.755656 5.389395 10 N 5.738590 4.715037 5.221534 6.421081 4.531512 11 C 7.043686 6.103189 6.661354 7.857973 5.949383 12 C 8.106229 7.038880 7.322999 8.484558 6.377831 13 O 7.986571 6.853799 6.881290 7.981244 5.788126 14 C 7.374673 6.690010 7.308172 8.461883 6.699067 15 S 6.641181 6.270478 7.171456 8.271698 6.893380 16 N 9.365130 8.306630 8.647614 9.816862 7.709005 17 C 10.540606 9.431522 9.607283 10.734871 8.549599 18 C 11.647914 10.632982 10.849604 11.976161 9.815694 19 O 12.664293 11.632085 11.748630 12.842420 10.652819 20 O 11.560369 10.654152 11.038664 12.195245 10.121196 21 H 1.018347 2.039033 2.450809 2.326633 3.761718 22 H 1.017703 2.044914 3.274132 3.655434 4.377992 23 H 2.157735 1.110349 2.092361 2.823366 2.918561 24 H 4.193189 3.229622 1.862988 2.249278 0.973040 25 H 2.538140 2.138744 3.480776 4.478992 3.873814 26 H 2.812963 2.169855 2.766300 3.836036 2.735904 27 H 4.026605 2.790503 3.676390 4.768955 3.620443 28 H 4.274010 2.888295 3.097585 4.268243 2.429074 29 H 5.906147 4.765084 4.972848 6.138311 4.062616 30 H 7.353474 6.406697 7.126520 8.337418 6.519375 31 H 7.351672 6.708376 7.145244 8.245433 6.460215 32 H 8.441619 7.756654 8.385567 9.545342 7.744520 33 H 9.591910 8.602586 9.101727 10.294715 8.268543 34 H 11.065143 9.878097 10.046401 11.170159 8.976977 35 H 10.322833 9.193900 9.204065 10.281466 8.064046 36 H 12.420560 11.552991 11.932656 13.080070 11.013165 37 H 6.422883 5.945021 7.004451 8.142211 6.801512 6 7 8 9 10 6 C 0.000000 7 C 1.542281 0.000000 8 C 2.517413 1.519090 0.000000 9 O 3.166531 2.405520 1.231800 0.000000 10 N 3.303763 2.443900 1.364584 2.276273 0.000000 11 C 4.637284 3.792811 2.437578 2.776436 1.446374 12 C 5.688684 4.704535 3.602384 4.145512 2.411740 13 O 5.651928 4.698060 3.936510 4.760641 2.679680 14 C 5.168908 4.737917 3.400479 3.530106 2.505886 15 S 4.771706 4.759538 3.524741 3.257344 3.261965 16 N 6.929557 5.888744 4.675476 4.971727 3.627764 17 C 8.122616 7.055226 5.969060 6.362632 4.853847 18 C 9.259268 8.307467 7.119469 7.400694 5.976496 19 O 10.296793 9.347955 8.225024 8.565856 7.042174 20 O 9.198500 8.342040 7.011052 7.099453 5.956113 21 H 3.338919 4.605333 5.823673 6.286799 6.610284 22 H 2.752813 4.046395 5.004520 5.188079 5.969202 23 H 2.158653 2.668972 4.072504 4.562310 5.058060 24 H 3.760132 3.991956 5.231502 6.326381 5.315965 25 H 1.095956 2.150061 2.664652 2.878324 3.633316 26 H 1.094680 2.181889 2.807012 3.599173 3.155091 27 H 2.167759 1.095798 2.110547 2.569050 3.263879 28 H 2.177686 1.093910 2.175662 3.268752 2.586826 29 H 3.534594 2.611095 2.060009 3.153373 1.016451 30 H 4.956183 3.977178 2.512176 2.410882 2.070376 31 H 5.251889 4.985657 3.863502 4.252159 2.781210 32 H 6.229283 5.716421 4.308082 4.281959 3.430431 33 H 7.166615 6.157167 4.802513 4.846076 3.923002 34 H 8.626900 7.424495 6.395973 6.747544 5.411527 35 H 7.964891 6.950239 6.031834 6.619413 4.819335 36 H 10.087484 9.277560 7.936453 7.996166 6.875110 37 H 4.459779 4.216289 2.888152 2.219464 3.055375 11 12 13 14 15 11 C 0.000000 12 C 1.544354 0.000000 13 O 2.430150 1.229770 0.000000 14 C 1.547432 2.504178 3.339626 0.000000 15 S 2.866014 4.209170 4.988543 1.838871 0.000000 16 N 2.453737 1.357474 2.271968 3.095587 4.820507 17 C 3.818969 2.451055 2.799104 4.350454 6.140139 18 C 4.780410 3.610994 4.049195 4.877782 6.600487 19 O 5.914809 4.653935 4.886103 5.988352 7.720654 20 O 4.600529 3.815930 4.562211 4.389642 5.923487 21 H 7.956718 8.947196 8.742038 8.333029 7.647063 22 H 7.189244 8.377165 8.396733 7.489362 6.570538 23 H 6.423386 7.344729 7.203452 7.186084 6.804233 24 H 6.695803 6.967190 6.242937 7.441483 7.733355 25 H 4.775593 6.034151 6.201032 5.129353 4.370164 26 H 4.448159 5.420024 5.293821 4.762909 4.440927 27 H 4.463865 5.381683 5.456456 5.507497 5.433702 28 H 3.979954 4.549540 4.272719 5.048650 5.395205 29 H 2.053365 2.351105 2.130050 3.148882 4.138263 30 H 1.098015 2.185148 3.219218 2.169654 3.088259 31 H 2.174199 2.708738 3.190627 1.094523 2.379626 32 H 2.173729 2.726425 3.726405 1.094544 2.428221 33 H 2.566834 2.051450 3.163091 2.991872 4.532152 34 H 4.454180 3.127480 3.420886 5.201309 6.932756 35 H 4.026392 2.508248 2.348468 4.584164 6.417570 36 H 5.515804 4.757846 5.448471 5.159893 6.600733 37 H 2.744619 4.251611 5.132375 2.404949 1.352710 16 17 18 19 20 16 N 0.000000 17 C 1.444126 0.000000 18 C 2.495185 1.517076 0.000000 19 O 3.622607 2.404512 1.206132 0.000000 20 O 2.670522 2.399794 1.355925 2.253828 0.000000 21 H 10.228221 11.359619 12.502625 13.492125 12.471473 22 H 9.571386 10.821519 11.905134 12.969942 11.724526 23 H 8.552647 9.683128 10.954656 11.970075 10.997579 24 H 8.290753 9.013135 10.280927 11.042516 10.680296 25 H 7.181167 8.473389 9.525239 10.617736 9.311516 26 H 6.709375 7.844861 8.898687 9.893101 8.847907 27 H 6.451441 7.628028 8.923097 9.981308 8.945251 28 H 5.790347 6.796272 8.123757 9.082584 8.332724 29 H 3.679715 4.687334 5.915802 6.883270 6.117577 30 H 2.649890 4.080626 5.027379 6.209116 4.724844 31 H 3.454362 4.485614 4.952477 5.947297 4.611552 32 H 2.806675 3.963561 4.209860 5.329573 3.502085 33 H 1.009229 2.114452 2.723025 3.918564 2.423381 34 H 2.114829 1.100059 2.113489 2.725323 3.044053 35 H 2.062966 1.092230 2.138332 2.685540 3.189096 36 H 3.637422 3.215460 1.870148 2.278921 0.972456 37 H 4.820038 6.242536 6.873401 8.055116 6.226364 21 22 23 24 25 21 H 0.000000 22 H 1.643835 0.000000 23 H 2.499230 2.382889 0.000000 24 H 4.226220 5.100184 3.675809 0.000000 25 H 3.527414 2.435429 2.596922 4.819742 0.000000 26 H 3.666890 3.296841 3.055952 3.608623 1.755460 27 H 4.712420 4.059362 2.420338 4.516053 2.508611 28 H 4.902599 4.689084 2.992532 3.257840 3.062033 29 H 6.685265 6.284817 5.122242 4.729856 4.123149 30 H 8.281994 7.366104 6.570742 7.320199 4.944562 31 H 8.267642 7.592694 7.334080 7.114142 5.347740 32 H 9.408410 8.516504 8.211227 8.469076 6.144629 33 H 10.499742 9.697202 8.818821 8.923902 7.269207 34 H 11.859321 11.324783 10.018310 9.424342 8.996524 35 H 11.089364 10.701774 9.500999 8.432433 8.437236 36 H 13.338017 12.582043 11.924674 11.556417 10.177036 37 H 7.435405 6.221568 6.273612 7.708854 3.948785 26 27 28 29 30 26 H 0.000000 27 H 3.078793 0.000000 28 H 2.519035 1.774784 0.000000 29 H 3.295360 3.483853 2.310352 0.000000 30 H 4.984951 4.404047 4.322683 2.796994 0.000000 31 H 4.638257 5.894014 5.145004 3.155685 3.072763 32 H 5.855033 6.413281 6.014227 4.017508 2.497627 33 H 7.007983 6.644521 6.226910 4.211957 2.435708 34 H 8.460366 7.871955 7.129756 5.214217 4.522526 35 H 7.604024 7.605210 6.546897 4.444566 4.516345 36 H 9.699083 9.895163 9.274928 7.039279 5.643524 37 H 4.446837 4.660813 4.995510 4.059317 2.517339 31 32 33 34 35 31 H 0.000000 32 H 1.763454 0.000000 33 H 3.597078 2.458977 0.000000 34 H 5.447549 4.828788 2.624334 0.000000 35 H 4.485657 4.389764 2.957605 1.754021 0.000000 36 H 5.318252 4.212242 3.371910 3.774580 3.916198 37 H 3.257508 2.940324 4.435668 6.861224 6.628491 36 37 36 H 0.000000 37 H 6.982359 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.744169 0.855630 -0.463927 2 6 0 4.827027 -0.066847 0.213616 3 6 0 5.074876 -1.441713 -0.396147 4 8 0 6.169347 -1.844783 -0.723863 5 8 0 3.967323 -2.203547 -0.529278 6 6 0 3.385234 0.462676 0.108163 7 6 0 2.401744 -0.160258 1.119761 8 6 0 1.071800 0.573396 1.094637 9 8 0 0.909389 1.636400 1.695451 10 7 0 0.113673 0.037509 0.284139 11 6 0 -1.245760 0.528179 0.340543 12 6 0 -2.184045 -0.691911 0.213927 13 8 0 -1.797204 -1.764623 -0.246482 14 6 0 -1.592838 1.523789 -0.792083 15 16 0 -0.521785 3.015641 -0.885194 16 7 0 -3.457912 -0.491063 0.637787 17 6 0 -4.496238 -1.474267 0.436076 18 6 0 -5.761545 -0.940871 -0.208911 19 8 0 -6.670643 -1.643187 -0.576399 20 8 0 -5.805886 0.413478 -0.256926 21 1 0 6.662628 0.420545 -0.528459 22 1 0 5.842252 1.703925 0.089693 23 1 0 5.064969 -0.202395 1.289667 24 1 0 4.277334 -3.048438 -0.899223 25 1 0 3.420613 1.542526 0.291994 26 1 0 3.017177 0.332971 -0.914596 27 1 0 2.801908 -0.044864 2.133333 28 1 0 2.278405 -1.228470 0.918886 29 1 0 0.147736 -0.955202 0.068415 30 1 0 -1.390268 1.024052 1.309493 31 1 0 -1.490042 1.026438 -1.761648 32 1 0 -2.636883 1.838025 -0.695884 33 1 0 -3.726966 0.416250 0.988409 34 1 0 -4.799995 -1.946084 1.382253 35 1 0 -4.089178 -2.273236 -0.187556 36 1 0 -6.673225 0.634930 -0.636863 37 1 0 -0.217555 3.071292 0.431685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5704295 0.1052437 0.0942649 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1693.0077397418 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12452247 A.U. after 14 cycles Convg = 0.4586D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006631918 RMS 0.001404764 Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.11D-01 RLast= 9.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00206 0.00273 0.00350 0.00448 0.00693 Eigenvalues --- 0.00753 0.01236 0.01430 0.01441 0.01720 Eigenvalues --- 0.01762 0.02020 0.02194 0.02349 0.02504 Eigenvalues --- 0.02634 0.02642 0.03038 0.03356 0.03669 Eigenvalues --- 0.03969 0.03977 0.04409 0.04456 0.04516 Eigenvalues --- 0.04628 0.04753 0.04986 0.05252 0.05416 Eigenvalues --- 0.05485 0.05557 0.05854 0.06933 0.07092 Eigenvalues --- 0.07205 0.08610 0.09353 0.10686 0.11828 Eigenvalues --- 0.12589 0.12804 0.13609 0.14223 0.14436 Eigenvalues --- 0.15882 0.15979 0.16002 0.16019 0.16056 Eigenvalues --- 0.16521 0.18262 0.18442 0.18583 0.19140 Eigenvalues --- 0.21452 0.21908 0.21932 0.22324 0.22782 Eigenvalues --- 0.23677 0.24714 0.24834 0.24982 0.25010 Eigenvalues --- 0.25095 0.25531 0.25667 0.26065 0.26640 Eigenvalues --- 0.26947 0.27395 0.28534 0.32373 0.34167 Eigenvalues --- 0.34211 0.34257 0.34313 0.34322 0.34333 Eigenvalues --- 0.34491 0.34572 0.34633 0.34758 0.35506 Eigenvalues --- 0.36680 0.38162 0.38702 0.39204 0.43899 Eigenvalues --- 0.43917 0.46373 0.46791 0.61010 0.61543 Eigenvalues --- 0.63351 0.67514 0.68900 0.76630 0.77056 Eigenvalues --- 0.92088 0.92336 0.93676 0.94031 1.00400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.697 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.61515 0.38485 Cosine: 0.974 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.14390297 RMS(Int)= 0.00626755 Iteration 2 RMS(Cart)= 0.01077851 RMS(Int)= 0.00036775 Iteration 3 RMS(Cart)= 0.00007550 RMS(Int)= 0.00036662 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77164 -0.00119 0.00109 -0.00352 -0.00243 2.76921 R2 1.92440 -0.00004 0.00026 -0.00039 -0.00013 1.92426 R3 1.92318 -0.00004 0.00022 -0.00012 0.00009 1.92327 R4 2.88051 0.00178 -0.00118 0.01168 0.01049 2.89101 R5 2.90937 -0.00038 0.00005 -0.00396 -0.00391 2.90546 R6 2.09826 -0.00019 -0.00057 -0.00079 -0.00136 2.09689 R7 2.28940 0.00146 -0.00011 0.00022 0.00011 2.28951 R8 2.55273 0.00249 -0.00123 0.00981 0.00859 2.56132 R9 1.83878 0.00348 -0.00207 0.01136 0.00929 1.84807 R10 2.91449 -0.00024 0.00101 -0.00378 -0.00277 2.91171 R11 2.07106 0.00022 -0.00006 0.00152 0.00146 2.07252 R12 2.06865 -0.00008 -0.00011 -0.00039 -0.00050 2.06815 R13 2.87066 0.00093 -0.00216 0.00938 0.00722 2.87788 R14 2.07076 0.00005 -0.00037 0.00046 0.00009 2.07085 R15 2.06719 0.00000 -0.00017 0.00055 0.00038 2.06757 R16 2.32777 -0.00188 0.00038 -0.00468 -0.00430 2.32346 R17 2.57869 0.00663 -0.00223 0.01556 0.01333 2.59202 R18 2.73325 0.00535 -0.00206 0.01353 0.01147 2.74472 R19 1.92081 0.00062 -0.00250 0.00369 0.00119 1.92201 R20 2.91841 -0.00260 -0.00142 0.00394 0.00252 2.92092 R21 2.92422 0.00131 0.00068 0.00129 0.00197 2.92619 R22 2.07495 -0.00032 0.00082 -0.00335 -0.00253 2.07241 R23 2.32393 -0.00296 -0.00037 -0.00629 -0.00666 2.31727 R24 2.56525 0.00353 -0.00112 0.01276 0.01165 2.57690 R25 3.47496 0.00185 -0.00106 0.01212 0.01105 3.48601 R26 2.06835 0.00005 -0.00024 0.00142 0.00119 2.06954 R27 2.06839 0.00040 0.00100 -0.00192 -0.00092 2.06747 R28 2.55625 -0.00154 0.00053 -0.00683 -0.00630 2.54995 R29 2.72900 0.00259 -0.00163 0.01365 0.01202 2.74102 R30 1.90717 0.00127 -0.00089 0.00340 0.00251 1.90968 R31 2.86686 0.00128 -0.00114 0.00826 0.00712 2.87398 R32 2.07881 -0.00048 -0.00037 -0.00011 -0.00049 2.07832 R33 2.06402 0.00014 0.00000 -0.00180 -0.00179 2.06222 R34 2.27926 0.00242 -0.00028 0.00176 0.00148 2.28074 R35 2.56233 0.00065 -0.00048 0.00670 0.00622 2.56854 R36 1.83768 0.00369 -0.00210 0.01142 0.00932 1.84699 A1 1.90132 -0.00012 0.00047 -0.00241 -0.00194 1.89938 A2 1.91052 0.00012 -0.00093 0.00193 0.00100 1.91152 A3 1.87934 0.00008 -0.00122 0.00096 -0.00026 1.87908 A4 1.85545 0.00024 -0.00208 -0.00183 -0.00392 1.85153 A5 1.91520 -0.00018 -0.00046 0.00053 0.00005 1.91526 A6 1.97193 0.00010 -0.00272 0.00775 0.00503 1.97696 A7 2.02094 -0.00026 0.00150 -0.00302 -0.00151 2.01943 A8 1.81596 0.00012 0.00259 -0.00266 -0.00005 1.81592 A9 1.88499 -0.00001 0.00110 -0.00047 0.00064 1.88563 A10 2.15939 -0.00074 -0.00133 -0.00278 -0.00419 2.15520 A11 1.99851 -0.00096 0.00312 -0.00730 -0.00426 1.99425 A12 2.12516 0.00169 -0.00174 0.00960 0.00777 2.13293 A13 1.83998 0.00150 -0.00224 0.01284 0.01060 1.85058 A14 1.99691 0.00021 -0.00099 0.00037 -0.00062 1.99630 A15 1.87252 -0.00000 0.00200 -0.00265 -0.00065 1.87187 A16 1.91571 -0.00042 -0.00085 -0.00296 -0.00381 1.91189 A17 1.88445 -0.00010 -0.00013 0.00017 0.00004 1.88449 A18 1.92896 0.00025 0.00062 0.00375 0.00437 1.93333 A19 1.85909 0.00005 -0.00056 0.00125 0.00068 1.85977 A20 1.93090 -0.00095 0.00269 -0.00919 -0.00650 1.92439 A21 1.90847 0.00021 0.00035 0.00484 0.00520 1.91366 A22 1.92396 0.00060 0.00025 0.00299 0.00318 1.92714 A23 1.85892 0.00051 0.00034 0.00432 0.00470 1.86361 A24 1.94966 -0.00013 -0.00258 -0.00497 -0.00755 1.94211 A25 1.89005 -0.00022 -0.00111 0.00252 0.00140 1.89145 A26 2.12250 0.00009 -0.00232 0.01702 0.01390 2.13640 A27 2.02070 -0.00215 -0.00162 -0.00488 -0.00731 2.01339 A28 2.13652 0.00219 0.00393 -0.00635 -0.00322 2.13330 A29 2.09850 0.00254 0.00675 0.00496 0.00964 2.10814 A30 2.07838 -0.00380 -0.00221 -0.00012 -0.00508 2.07330 A31 1.95098 0.00258 0.00613 0.04891 0.05328 2.00426 A32 1.87531 -0.00130 -0.00312 0.00213 -0.00153 1.87378 A33 1.98290 0.00198 0.00423 0.00572 0.00967 1.99256 A34 1.88737 0.00036 -0.00015 -0.01192 -0.01209 1.87528 A35 1.88812 -0.00034 0.00202 0.03190 0.03379 1.92191 A36 1.92749 -0.00055 -0.00610 -0.01767 -0.02375 1.90374 A37 1.90268 -0.00022 0.00259 -0.01092 -0.00807 1.89461 A38 2.12788 -0.00272 0.00169 -0.02138 -0.01970 2.10818 A39 2.01269 -0.00066 0.00018 0.00567 0.00584 2.01852 A40 2.14260 0.00338 -0.00208 0.01589 0.01379 2.15639 A41 2.01352 0.00393 0.00880 -0.01618 -0.00740 2.00612 A42 1.91235 -0.00141 0.00078 -0.00039 0.00040 1.91275 A43 1.91169 -0.00224 -0.00329 0.00078 -0.00254 1.90914 A44 1.84325 -0.00105 -0.00413 0.01181 0.00772 1.85096 A45 1.90404 -0.00030 -0.00258 0.00119 -0.00143 1.90261 A46 1.87328 0.00098 -0.00010 0.00442 0.00434 1.87762 A47 1.68613 -0.00043 -0.00487 0.01144 0.00657 1.69270 A48 2.12983 0.00097 -0.00096 0.00528 0.00415 2.13399 A49 2.08480 -0.00056 0.00211 0.00139 0.00334 2.08814 A50 2.05887 -0.00042 0.00006 -0.00316 -0.00326 2.05560 A51 2.00389 -0.00045 -0.00329 -0.00691 -0.01023 1.99366 A52 1.95024 -0.00012 -0.00123 -0.00475 -0.00598 1.94426 A53 1.88580 0.00010 -0.00031 0.00259 0.00223 1.88803 A54 1.86103 0.00018 0.00076 0.00521 0.00595 1.86698 A55 1.90210 -0.00004 0.00253 -0.00769 -0.00519 1.89692 A56 1.85487 0.00041 0.00201 0.01293 0.01495 1.86982 A57 2.15730 0.00072 0.00117 0.01377 0.01514 2.17244 A58 1.97525 -0.00221 0.00111 -0.02387 -0.02254 1.95271 A59 2.14859 0.00157 -0.00149 0.00771 0.00643 2.15502 A60 1.84467 0.00198 -0.00103 0.01579 0.01475 1.85942 D1 -0.77510 -0.00009 -0.01879 0.00928 -0.00950 -0.78460 D2 -2.97272 0.00018 -0.01899 0.01387 -0.00512 -2.97784 D3 1.20591 0.00025 -0.01827 0.00893 -0.00935 1.19656 D4 -2.82589 -0.00018 -0.01706 0.00842 -0.00864 -2.83453 D5 1.25968 0.00009 -0.01727 0.01301 -0.00426 1.25542 D6 -0.84489 0.00016 -0.01654 0.00806 -0.00848 -0.85337 D7 0.64783 0.00036 0.03634 0.02094 0.05726 0.70509 D8 -2.51109 -0.00044 0.04236 -0.01009 0.03230 -2.47879 D9 2.77971 0.00015 0.03515 0.01828 0.05341 2.83312 D10 -0.37920 -0.00066 0.04118 -0.01276 0.02845 -0.35075 D11 -1.43802 0.00008 0.03914 0.01423 0.05334 -1.38468 D12 1.68625 -0.00072 0.04517 -0.01680 0.02838 1.71463 D13 -2.83153 0.00003 0.00261 -0.01830 -0.01569 -2.84721 D14 -0.74158 0.00002 0.00323 -0.01971 -0.01647 -0.75806 D15 1.27173 -0.00014 0.00321 -0.02119 -0.01798 1.25375 D16 1.35184 0.00002 0.00464 -0.01419 -0.00955 1.34230 D17 -2.84140 0.00002 0.00527 -0.01560 -0.01034 -2.85173 D18 -0.82808 -0.00014 0.00525 -0.01709 -0.01184 -0.83992 D19 -0.67508 0.00003 -0.00033 -0.00870 -0.00903 -0.68411 D20 1.41486 0.00003 0.00030 -0.01011 -0.00981 1.40505 D21 -2.85501 -0.00013 0.00028 -0.01160 -0.01132 -2.86633 D22 -3.11168 0.00027 -0.00473 0.00716 0.00250 -3.10918 D23 0.01297 -0.00055 0.00116 -0.02333 -0.02224 -0.00927 D24 2.98300 0.00037 0.00481 0.08528 0.09009 3.07309 D25 0.94095 0.00018 0.00258 0.08248 0.08507 1.02603 D26 -1.13501 -0.00004 0.00358 0.07461 0.07817 -1.05683 D27 0.89974 0.00031 0.00300 0.08827 0.09127 0.99101 D28 -1.14230 0.00012 0.00077 0.08547 0.08626 -1.05605 D29 3.06492 -0.00010 0.00176 0.07760 0.07936 -3.13891 D30 -1.12728 0.00017 0.00341 0.08463 0.08804 -1.03924 D31 3.11386 -0.00002 0.00118 0.08183 0.08302 -3.08630 D32 1.03790 -0.00024 0.00218 0.07396 0.07612 1.11403 D33 -1.40791 -0.00060 -0.01815 -0.02277 -0.04105 -1.44896 D34 1.64627 0.00107 -0.01801 0.04964 0.03180 1.67808 D35 0.66445 -0.00057 -0.01604 -0.01941 -0.03560 0.62885 D36 -2.56455 0.00110 -0.01591 0.05300 0.03725 -2.52730 D37 2.72490 -0.00060 -0.01857 -0.01646 -0.03521 2.68969 D38 -0.50410 0.00107 -0.01843 0.05595 0.03764 -0.46646 D39 2.97386 0.00158 0.00644 0.00915 0.01511 2.98897 D40 0.44922 -0.00162 -0.01571 -0.10345 -0.11823 0.33098 D41 -0.25591 0.00315 0.00622 0.08348 0.08876 -0.16715 D42 -2.78056 -0.00005 -0.01593 -0.02912 -0.04458 -2.82513 D43 -2.44947 0.00236 0.03766 0.05183 0.08863 -2.36084 D44 1.74584 0.00246 0.03468 0.00701 0.04092 1.78676 D45 -0.36875 0.00119 0.02870 0.02561 0.05352 -0.31523 D46 0.11635 0.00325 0.05583 0.14215 0.19873 0.31508 D47 -1.97152 0.00334 0.05286 0.09732 0.15103 -1.82050 D48 2.19707 0.00208 0.04687 0.11593 0.16362 2.36069 D49 -0.33515 -0.00036 0.10041 -0.01075 0.08957 -0.24558 D50 2.81276 -0.00008 0.11152 -0.04253 0.06905 2.88181 D51 1.81219 0.00106 0.10483 0.01620 0.12109 1.93328 D52 -1.32309 0.00134 0.11595 -0.01558 0.10057 -1.22251 D53 -2.38999 0.00027 0.10563 0.01205 0.11749 -2.27250 D54 0.75792 0.00055 0.11675 -0.01973 0.09697 0.85489 D55 -1.00223 -0.00033 0.01814 0.00704 0.02534 -0.97689 D56 1.07447 -0.00009 0.01932 0.01120 0.03066 1.10512 D57 3.12503 -0.00104 0.01773 0.01679 0.03466 -3.12350 D58 -3.08280 0.00030 0.01801 -0.02103 -0.00312 -3.08593 D59 -1.00610 0.00054 0.01919 -0.01686 0.00219 -1.00391 D60 1.04446 -0.00041 0.01760 -0.01127 0.00619 1.05065 D61 1.10377 0.00129 0.02268 -0.01217 0.01051 1.11428 D62 -3.10272 0.00152 0.02386 -0.00800 0.01583 -3.08689 D63 -1.05216 0.00058 0.02228 -0.00241 0.01983 -1.03233 D64 3.00650 0.00010 0.00049 0.05829 0.05892 3.06542 D65 0.01709 0.00014 -0.00985 0.03114 0.02136 0.03845 D66 -0.12872 0.00041 0.01162 0.02636 0.03791 -0.09081 D67 -3.11813 0.00045 0.00128 -0.00079 0.00035 -3.11778 D68 -0.50435 0.00073 -0.01799 0.12621 0.10822 -0.39613 D69 -2.61890 0.00086 -0.02137 0.12808 0.10670 -2.51220 D70 1.65560 0.00040 -0.01799 0.11634 0.09836 1.75396 D71 -2.24331 0.00013 0.00706 -0.00162 0.00547 -2.23784 D72 1.91776 0.00033 0.00945 0.00037 0.00982 1.92758 D73 -0.11676 -0.00016 0.00789 -0.01424 -0.00634 -0.12310 D74 0.74826 0.00007 0.01740 0.02550 0.04290 0.79116 D75 -1.37385 0.00027 0.01979 0.02749 0.04725 -1.32661 D76 2.87481 -0.00021 0.01823 0.01288 0.03109 2.90590 D77 3.00224 -0.00058 -0.07505 0.00684 -0.06815 2.93408 D78 -0.20637 0.00082 -0.05036 -0.03199 -0.08235 -0.28872 D79 -1.11094 -0.00091 -0.07827 -0.00000 -0.07825 -1.18919 D80 1.96364 0.00050 -0.05358 -0.03883 -0.09245 1.87120 D81 0.88458 -0.00036 -0.07429 0.01398 -0.06031 0.82427 D82 -2.32403 0.00104 -0.04960 -0.02485 -0.07450 -2.39853 D83 -3.08482 -0.00100 -0.01431 0.00854 -0.00584 -3.09066 D84 -0.00985 0.00036 0.01024 -0.02979 -0.01947 -0.02933 Item Value Threshold Converged? Maximum Force 0.006632 0.002500 NO RMS Force 0.001405 0.001667 YES Maximum Displacement 0.636801 0.010000 NO RMS Displacement 0.146872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.465401 0.000000 3 C 2.393766 1.529854 0.000000 4 O 2.760218 2.419396 1.211557 0.000000 5 O 3.530797 2.425209 1.355391 2.248434 0.000000 6 C 2.456213 1.537504 2.597073 3.717113 2.795273 7 C 3.833703 2.587231 3.322990 4.506438 3.047693 8 C 4.943675 3.911467 4.689341 5.895596 4.255537 9 O 5.424684 4.576896 5.602041 6.779453 5.352079 10 N 5.740491 4.695188 5.136388 6.335392 4.386499 11 C 7.054150 6.093547 6.575420 7.770291 5.794614 12 C 8.118483 7.017317 7.234701 8.387713 6.234197 13 O 7.968633 6.778606 6.748156 7.837294 5.610362 14 C 7.405771 6.690052 7.194443 8.349501 6.486309 15 S 6.649235 6.256315 7.034289 8.143238 6.651391 16 N 9.390266 8.310558 8.584996 9.743933 7.593064 17 C 10.564238 9.418914 9.531076 10.643668 8.427914 18 C 11.662394 10.604877 10.716503 11.821969 9.609631 19 O 12.655130 11.573908 11.577988 12.644467 10.410482 20 O 11.592420 10.649711 10.913532 12.052741 9.906482 21 H 1.018277 2.036505 2.450192 2.338595 3.758992 22 H 1.017752 2.044501 3.277074 3.665456 4.375298 23 H 2.159522 1.109629 2.096578 2.804651 2.935660 24 H 4.200359 3.245022 1.877646 2.272821 0.977956 25 H 2.541563 2.137009 3.485172 4.489816 3.868354 26 H 2.798542 2.165051 2.766974 3.853609 2.721081 27 H 4.053847 2.828355 3.731781 4.810655 3.681881 28 H 4.245754 2.853000 3.056653 4.213191 2.405202 29 H 5.821852 4.666428 4.802430 5.959557 3.840987 30 H 7.346888 6.396652 7.064380 8.275232 6.405270 31 H 7.416123 6.725672 7.026163 8.124860 6.225612 32 H 8.464910 7.751558 8.274076 9.434391 7.539920 33 H 9.629266 8.633648 9.059795 10.244672 8.165602 34 H 11.092911 9.886442 10.034899 11.148748 8.951364 35 H 10.340987 9.154984 9.097500 10.156312 7.912850 36 H 12.434844 11.530183 11.774757 12.901170 10.758813 37 H 6.255940 5.774989 6.745885 7.893047 6.467235 6 7 8 9 10 6 C 0.000000 7 C 1.540812 0.000000 8 C 2.513650 1.522909 0.000000 9 O 3.189921 2.416192 1.229524 0.000000 10 N 3.316569 2.447429 1.371637 2.278574 0.000000 11 C 4.650960 3.808288 2.455692 2.785054 1.452441 12 C 5.711677 4.692090 3.588406 4.091459 2.416280 13 O 5.648305 4.606676 3.855336 4.640453 2.644542 14 C 5.200893 4.769239 3.445750 3.617894 2.519678 15 S 4.765341 4.783026 3.569126 3.410167 3.256578 16 N 6.964157 5.913715 4.693845 4.943127 3.650796 17 C 8.157564 7.051175 5.965825 6.304524 4.873684 18 C 9.288948 8.307979 7.139690 7.408396 5.990004 19 O 10.308954 9.322788 8.227370 8.559386 7.040005 20 O 9.239361 8.373599 7.062070 7.161323 5.978748 21 H 3.335630 4.600721 5.829410 6.360944 6.594101 22 H 2.749098 4.049540 5.041445 5.294925 6.008351 23 H 2.156799 2.669011 4.100904 4.655040 5.052333 24 H 3.761008 3.981749 5.150314 6.280853 5.145633 25 H 1.096729 2.149373 2.699635 2.943565 3.710092 26 H 1.094417 2.183555 2.763973 3.565543 3.142801 27 H 2.170319 1.095846 2.117444 2.580237 3.263629 28 H 2.178850 1.094109 2.173814 3.266736 2.570048 29 H 3.491293 2.585925 2.063887 3.158263 1.017083 30 H 4.939716 3.987590 2.511125 2.370766 2.065760 31 H 5.326711 5.033299 3.927268 4.362578 2.809687 32 H 6.249041 5.738088 4.336255 4.333262 3.440496 33 H 7.209993 6.223454 4.859408 4.869404 3.960670 34 H 8.661258 7.429052 6.375070 6.626011 5.433892 35 H 7.997237 6.907065 6.003398 6.540964 4.830576 36 H 10.114258 9.300264 7.983730 8.068098 6.885451 37 H 4.262703 4.095651 2.797519 2.269213 2.944075 11 12 13 14 15 11 C 0.000000 12 C 1.545686 0.000000 13 O 2.415221 1.226244 0.000000 14 C 1.548475 2.536401 3.410620 0.000000 15 S 2.865303 4.233262 5.035612 1.844719 0.000000 16 N 2.464471 1.363638 2.282883 3.086528 4.823418 17 C 3.838452 2.464831 2.825013 4.392672 6.187950 18 C 4.808737 3.617500 4.060402 4.921777 6.673325 19 O 5.934552 4.653814 4.888594 6.031475 7.793985 20 O 4.633566 3.820204 4.575889 4.417338 5.997098 21 H 7.949889 8.934923 8.690248 8.338874 7.636624 22 H 7.247494 8.422554 8.396855 7.593582 6.674538 23 H 6.441592 7.314265 7.073360 7.227090 6.865497 24 H 6.504741 6.780719 6.022542 7.176833 7.447350 25 H 4.860042 6.115583 6.253009 5.271538 4.496688 26 H 4.416501 5.452520 5.362217 4.718421 4.295853 27 H 4.481932 5.338721 5.301537 5.556586 5.505952 28 H 3.977484 4.525895 4.160109 5.038547 5.369533 29 H 2.094038 2.432796 2.160394 3.132136 4.072778 30 H 1.096674 2.167916 3.162836 2.163592 3.082694 31 H 2.175880 2.748124 3.307881 1.095152 2.391571 32 H 2.172417 2.766254 3.814969 1.094058 2.432051 33 H 2.584770 2.060051 3.173005 2.933482 4.503162 34 H 4.452346 3.139742 3.461757 5.201210 6.925522 35 H 4.051289 2.525188 2.380841 4.679613 6.511194 36 H 5.540037 4.758251 5.460752 5.169984 6.662074 37 H 2.716735 4.242452 5.082333 2.414372 1.349377 16 17 18 19 20 16 N 0.000000 17 C 1.450484 0.000000 18 C 2.495480 1.520846 0.000000 19 O 3.626406 2.418145 1.206914 0.000000 20 O 2.649570 2.387733 1.359214 2.261346 0.000000 21 H 10.233659 11.356411 12.480758 13.439889 12.470529 22 H 9.634256 10.875229 11.975926 13.018354 11.829076 23 H 8.566939 9.652236 10.926553 11.901702 11.020475 24 H 8.129793 8.842157 10.001832 10.718745 10.389172 25 H 7.268786 8.560980 9.639146 10.718994 9.449506 26 H 6.729506 7.900399 8.921056 9.909689 8.844650 27 H 6.459709 7.582893 8.905679 9.932650 8.982330 28 H 5.812526 6.786968 8.091652 9.019090 8.324141 29 H 3.787013 4.790373 5.966328 6.910745 6.160420 30 H 2.671183 4.091750 5.084655 6.260086 4.804640 31 H 3.426724 4.521458 4.949051 5.941556 4.569880 32 H 2.796554 4.023272 4.294938 5.422266 3.565810 33 H 1.010557 2.119283 2.731158 3.932283 2.397517 34 H 2.116010 1.099801 2.121068 2.773512 2.999606 35 H 2.069378 1.091281 2.137121 2.679996 3.198459 36 H 3.620932 3.220152 1.886535 2.304318 0.977388 37 H 4.859317 6.302170 7.002630 8.179562 6.400594 21 22 23 24 25 21 H 0.000000 22 H 1.643661 0.000000 23 H 2.496660 2.389268 0.000000 24 H 4.239391 5.111235 3.698594 0.000000 25 H 3.528684 2.433819 2.591043 4.823545 0.000000 26 H 3.655345 3.279067 3.053086 3.604337 1.756317 27 H 4.747472 4.079618 2.472299 4.579638 2.478957 28 H 4.863375 4.664469 2.940092 3.228107 3.064438 29 H 6.576160 6.238430 5.037195 4.478293 4.140402 30 H 8.270977 7.399868 6.605585 7.182058 4.972523 31 H 8.294797 7.734599 7.375437 6.811586 5.548916 32 H 9.409498 8.610079 8.247997 8.212026 6.263250 33 H 10.524015 9.783106 8.891424 8.775939 7.367021 34 H 11.873772 11.359444 10.005028 9.373794 9.047085 35 H 11.070573 10.744280 9.410943 8.225744 8.529201 36 H 13.315443 12.678557 11.936117 11.216491 10.310894 37 H 7.266125 6.141920 6.200729 7.350106 3.847883 26 27 28 29 30 26 H 0.000000 27 H 3.082049 0.000000 28 H 2.551850 1.775882 0.000000 29 H 3.241492 3.467992 2.265982 0.000000 30 H 4.909673 4.425347 4.336772 2.862779 0.000000 31 H 4.658371 5.951685 5.135143 3.116643 3.068591 32 H 5.803459 6.448522 6.005482 4.027620 2.481067 33 H 6.997570 6.721066 6.290241 4.325073 2.500717 34 H 8.525562 7.823016 7.165925 5.371438 4.489217 35 H 7.695449 7.497388 6.485094 4.521881 4.513250 36 H 9.672246 9.931621 9.250367 7.058380 5.725074 37 H 4.107107 4.610734 4.851203 3.922583 2.522199 31 32 33 34 35 31 H 0.000000 32 H 1.766378 0.000000 33 H 3.503608 2.367657 0.000000 34 H 5.463604 4.819759 2.607719 0.000000 35 H 4.598701 4.515994 2.965338 1.762834 0.000000 36 H 5.246305 4.262935 3.348600 3.759991 3.937855 37 H 3.244105 2.993782 4.508408 6.864751 6.681844 36 37 36 H 0.000000 37 H 7.162900 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.790111 0.768071 -0.361516 2 6 0 4.820647 -0.147570 0.246052 3 6 0 4.960768 -1.472829 -0.505287 4 8 0 6.026118 -1.939210 -0.844979 5 8 0 3.788354 -2.118352 -0.719365 6 6 0 3.420770 0.487796 0.222135 7 6 0 2.406340 -0.172294 1.175715 8 6 0 1.086368 0.586795 1.149067 9 8 0 0.893982 1.597852 1.821734 10 7 0 0.131143 0.074815 0.308348 11 6 0 -1.227935 0.586785 0.327834 12 6 0 -2.179842 -0.630611 0.296743 13 8 0 -1.762315 -1.746669 0.007328 14 6 0 -1.558721 1.551396 -0.837448 15 16 0 -0.438905 3.010254 -0.981438 16 7 0 -3.478213 -0.373297 0.624661 17 6 0 -4.511038 -1.389168 0.552685 18 6 0 -5.740820 -0.973839 -0.239849 19 8 0 -6.614062 -1.729110 -0.591497 20 8 0 -5.795384 0.372012 -0.421979 21 1 0 6.674651 0.278018 -0.481202 22 1 0 5.954501 1.553613 0.264359 23 1 0 5.062198 -0.407272 1.297472 24 1 0 4.018640 -2.952627 -1.174724 25 1 0 3.534438 1.536538 0.522193 26 1 0 3.040139 0.496472 -0.803922 27 1 0 2.780228 -0.120631 2.204509 28 1 0 2.264375 -1.224823 0.912839 29 1 0 0.220292 -0.888525 -0.005477 30 1 0 -1.363486 1.123679 1.274441 31 1 0 -1.482912 1.016269 -1.789944 32 1 0 -2.590066 1.902325 -0.736755 33 1 0 -3.762755 0.573651 0.833350 34 1 0 -4.858191 -1.680152 1.554870 35 1 0 -4.081318 -2.279347 0.090283 36 1 0 -6.631511 0.555226 -0.893793 37 1 0 -0.010821 3.015448 0.298225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554563 0.1062456 0.0956710 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1692.4126866239 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12575788 A.U. after 13 cycles Convg = 0.7151D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004516652 RMS 0.000929183 Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.18D-01 RLast= 6.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00271 0.00375 0.00459 0.00699 Eigenvalues --- 0.00758 0.01176 0.01428 0.01434 0.01695 Eigenvalues --- 0.01761 0.02063 0.02226 0.02340 0.02397 Eigenvalues --- 0.02593 0.02634 0.02898 0.03462 0.03743 Eigenvalues --- 0.03970 0.03978 0.04415 0.04497 0.04560 Eigenvalues --- 0.04693 0.04777 0.04827 0.05246 0.05438 Eigenvalues --- 0.05508 0.05543 0.05822 0.07011 0.07121 Eigenvalues --- 0.07378 0.08605 0.09317 0.10577 0.11716 Eigenvalues --- 0.12577 0.12761 0.13589 0.14374 0.15278 Eigenvalues --- 0.15925 0.15990 0.16001 0.16020 0.16125 Eigenvalues --- 0.16499 0.18363 0.18550 0.18747 0.19308 Eigenvalues --- 0.21508 0.21914 0.22058 0.22340 0.22780 Eigenvalues --- 0.24133 0.24811 0.24936 0.24996 0.25053 Eigenvalues --- 0.25513 0.25668 0.25702 0.26340 0.26486 Eigenvalues --- 0.26915 0.27394 0.28638 0.32216 0.34170 Eigenvalues --- 0.34211 0.34261 0.34316 0.34323 0.34335 Eigenvalues --- 0.34493 0.34567 0.34624 0.34757 0.35518 Eigenvalues --- 0.36736 0.38034 0.38642 0.39019 0.43899 Eigenvalues --- 0.43917 0.46492 0.47742 0.61019 0.62204 Eigenvalues --- 0.63548 0.67473 0.68906 0.76629 0.77010 Eigenvalues --- 0.92118 0.92386 0.93765 0.94038 1.00524 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.754 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74117 0.25883 Cosine: 0.754 > 0.500 Length: 1.327 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04250620 RMS(Int)= 0.00061731 Iteration 2 RMS(Cart)= 0.00097889 RMS(Int)= 0.00013662 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00013662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76921 -0.00017 0.00063 -0.00180 -0.00117 2.76803 R2 1.92426 0.00015 0.00003 0.00014 0.00018 1.92444 R3 1.92327 -0.00003 -0.00002 -0.00009 -0.00011 1.92316 R4 2.89101 -0.00021 -0.00272 0.00099 -0.00172 2.88928 R5 2.90546 0.00059 0.00101 -0.00024 0.00077 2.90624 R6 2.09689 0.00008 0.00035 -0.00002 0.00033 2.09722 R7 2.28951 -0.00033 -0.00003 0.00077 0.00074 2.29025 R8 2.56132 -0.00167 -0.00222 -0.00206 -0.00428 2.55704 R9 1.84807 -0.00123 -0.00240 0.00073 -0.00168 1.84639 R10 2.91171 0.00057 0.00072 0.00046 0.00117 2.91289 R11 2.07252 -0.00006 -0.00038 0.00024 -0.00014 2.07238 R12 2.06815 0.00015 0.00013 0.00028 0.00040 2.06855 R13 2.87788 -0.00088 -0.00187 -0.00052 -0.00239 2.87550 R14 2.07085 -0.00024 -0.00002 -0.00025 -0.00027 2.07058 R15 2.06757 -0.00040 -0.00010 -0.00053 -0.00063 2.06694 R16 2.32346 0.00120 0.00111 -0.00011 0.00100 2.32447 R17 2.59202 -0.00149 -0.00345 0.00247 -0.00097 2.59104 R18 2.74472 -0.00372 -0.00297 -0.00187 -0.00484 2.73988 R19 1.92201 -0.00224 -0.00031 -0.00195 -0.00226 1.91975 R20 2.92092 -0.00101 -0.00065 -0.00382 -0.00447 2.91645 R21 2.92619 -0.00182 -0.00051 -0.00381 -0.00432 2.92187 R22 2.07241 0.00021 0.00066 -0.00043 0.00022 2.07263 R23 2.31727 0.00105 0.00172 -0.00035 0.00138 2.31864 R24 2.57690 -0.00272 -0.00302 -0.00046 -0.00347 2.57343 R25 3.48601 -0.00014 -0.00286 0.00225 -0.00061 3.48541 R26 2.06954 -0.00030 -0.00031 -0.00051 -0.00082 2.06872 R27 2.06747 0.00042 0.00024 0.00066 0.00090 2.06837 R28 2.54995 0.00104 0.00163 0.00051 0.00214 2.55209 R29 2.74102 -0.00166 -0.00311 0.00014 -0.00297 2.73804 R30 1.90968 -0.00028 -0.00065 0.00015 -0.00050 1.90917 R31 2.87398 0.00049 -0.00184 0.00218 0.00034 2.87432 R32 2.07832 -0.00050 0.00013 -0.00128 -0.00115 2.07717 R33 2.06222 0.00044 0.00046 0.00090 0.00136 2.06359 R34 2.28074 -0.00085 -0.00038 0.00092 0.00054 2.28128 R35 2.56854 -0.00156 -0.00161 -0.00345 -0.00506 2.56348 R36 1.84699 -0.00117 -0.00241 0.00091 -0.00151 1.84549 A1 1.89938 0.00022 0.00050 -0.00023 0.00027 1.89965 A2 1.91152 0.00010 -0.00026 0.00106 0.00080 1.91232 A3 1.87908 -0.00014 0.00007 0.00018 0.00025 1.87933 A4 1.85153 0.00006 0.00101 0.00265 0.00367 1.85520 A5 1.91526 -0.00010 -0.00001 -0.00105 -0.00107 1.91419 A6 1.97696 -0.00020 -0.00130 -0.00165 -0.00296 1.97400 A7 2.01943 0.00018 0.00039 -0.00065 -0.00025 2.01917 A8 1.81592 -0.00005 0.00001 0.00113 0.00114 1.81706 A9 1.88563 0.00009 -0.00016 -0.00040 -0.00057 1.88506 A10 2.15520 -0.00017 0.00108 -0.00165 -0.00055 2.15464 A11 1.99425 0.00052 0.00110 -0.00070 0.00042 1.99467 A12 2.13293 -0.00032 -0.00201 0.00244 0.00044 2.13337 A13 1.85058 -0.00056 -0.00274 0.00276 0.00001 1.85059 A14 1.99630 0.00058 0.00016 0.00182 0.00198 1.99828 A15 1.87187 -0.00005 0.00017 0.00001 0.00018 1.87205 A16 1.91189 -0.00022 0.00099 -0.00232 -0.00133 1.91056 A17 1.88449 -0.00027 -0.00001 -0.00023 -0.00024 1.88425 A18 1.93333 -0.00011 -0.00113 0.00074 -0.00039 1.93294 A19 1.85977 0.00003 -0.00018 -0.00015 -0.00032 1.85945 A20 1.92439 0.00095 0.00168 0.00032 0.00200 1.92640 A21 1.91366 -0.00026 -0.00135 0.00009 -0.00125 1.91241 A22 1.92714 -0.00002 -0.00082 0.00184 0.00103 1.92817 A23 1.86361 -0.00037 -0.00122 -0.00027 -0.00149 1.86212 A24 1.94211 -0.00045 0.00195 -0.00179 0.00016 1.94227 A25 1.89145 0.00012 -0.00036 -0.00026 -0.00062 1.89083 A26 2.13640 -0.00119 -0.00360 -0.00186 -0.00558 2.13083 A27 2.01339 -0.00089 0.00189 -0.00476 -0.00299 2.01040 A28 2.13330 0.00205 0.00083 0.00625 0.00695 2.14025 A29 2.10814 0.00203 -0.00250 0.01026 0.00834 2.11648 A30 2.07330 0.00108 0.00131 0.00456 0.00665 2.07995 A31 2.00426 -0.00278 -0.01379 -0.00111 -0.01442 1.98984 A32 1.87378 0.00043 0.00040 -0.00402 -0.00359 1.87019 A33 1.99256 0.00019 -0.00250 -0.00165 -0.00417 1.98839 A34 1.87528 -0.00018 0.00313 0.00293 0.00609 1.88137 A35 1.92191 -0.00143 -0.00875 -0.00464 -0.01340 1.90850 A36 1.90374 0.00081 0.00615 0.00673 0.01290 1.91664 A37 1.89461 0.00024 0.00209 0.00127 0.00334 1.89795 A38 2.10818 0.00452 0.00510 0.00658 0.01151 2.11970 A39 2.01852 -0.00275 -0.00151 -0.00525 -0.00692 2.01160 A40 2.15639 -0.00175 -0.00357 -0.00095 -0.00467 2.15171 A41 2.00612 -0.00048 0.00191 -0.00180 0.00012 2.00624 A42 1.91275 0.00014 -0.00010 -0.00246 -0.00257 1.91018 A43 1.90914 -0.00031 0.00066 -0.00395 -0.00329 1.90586 A44 1.85096 0.00042 -0.00200 0.00589 0.00389 1.85485 A45 1.90261 0.00017 0.00037 0.00056 0.00094 1.90355 A46 1.87762 0.00010 -0.00112 0.00233 0.00120 1.87882 A47 1.69270 -0.00240 -0.00170 -0.00889 -0.01059 1.68211 A48 2.13399 -0.00039 -0.00107 0.00081 -0.00025 2.13373 A49 2.08814 -0.00011 -0.00086 -0.00204 -0.00290 2.08524 A50 2.05560 0.00048 0.00084 0.00049 0.00134 2.05695 A51 1.99366 0.00132 0.00265 0.00353 0.00618 1.99985 A52 1.94426 -0.00009 0.00155 -0.00065 0.00090 1.94516 A53 1.88803 -0.00091 -0.00058 -0.00286 -0.00344 1.88459 A54 1.86698 -0.00077 -0.00154 -0.00235 -0.00388 1.86310 A55 1.89692 0.00036 0.00134 0.00188 0.00323 1.90015 A56 1.86982 0.00006 -0.00387 0.00040 -0.00347 1.86635 A57 2.17244 -0.00174 -0.00392 -0.00299 -0.00760 2.16484 A58 1.95271 0.00251 0.00583 0.00539 0.01053 1.96324 A59 2.15502 -0.00063 -0.00166 0.00236 0.00000 2.15502 A60 1.85942 -0.00035 -0.00382 0.00447 0.00065 1.86007 D1 -0.78460 0.00014 0.00246 0.00967 0.01213 -0.77247 D2 -2.97784 -0.00006 0.00133 0.00939 0.01071 -2.96713 D3 1.19656 0.00002 0.00242 0.01177 0.01419 1.21075 D4 -2.83453 0.00012 0.00224 0.00898 0.01122 -2.82331 D5 1.25542 -0.00008 0.00110 0.00870 0.00980 1.26522 D6 -0.85337 -0.00000 0.00220 0.01109 0.01328 -0.84009 D7 0.70509 -0.00066 -0.01482 -0.02819 -0.04300 0.66209 D8 -2.47879 -0.00001 -0.00836 -0.02559 -0.03396 -2.51275 D9 2.83312 -0.00062 -0.01382 -0.02797 -0.04178 2.79134 D10 -0.35075 0.00003 -0.00736 -0.02538 -0.03275 -0.38350 D11 -1.38468 -0.00044 -0.01381 -0.02805 -0.04185 -1.42653 D12 1.71463 0.00021 -0.00735 -0.02546 -0.03281 1.68182 D13 -2.84721 0.00025 0.00406 0.00355 0.00761 -2.83960 D14 -0.75806 0.00023 0.00426 0.00440 0.00866 -0.74940 D15 1.25375 0.00013 0.00465 0.00305 0.00770 1.26146 D16 1.34230 0.00011 0.00247 0.00133 0.00380 1.34610 D17 -2.85173 0.00009 0.00268 0.00218 0.00485 -2.84688 D18 -0.83992 -0.00000 0.00306 0.00083 0.00389 -0.83603 D19 -0.68411 0.00000 0.00234 0.00057 0.00291 -0.68120 D20 1.40505 -0.00002 0.00254 0.00142 0.00396 1.40901 D21 -2.86633 -0.00012 0.00293 0.00007 0.00300 -2.86333 D22 -3.10918 -0.00025 -0.00065 -0.00023 -0.00090 -3.11008 D23 -0.00927 0.00039 0.00576 0.00221 0.00799 -0.00128 D24 3.07309 -0.00009 -0.02332 -0.00707 -0.03039 3.04269 D25 1.02603 -0.00004 -0.02202 -0.00699 -0.02901 0.99702 D26 -1.05683 -0.00002 -0.02023 -0.00786 -0.02809 -1.08493 D27 0.99101 -0.00020 -0.02362 -0.00807 -0.03170 0.95931 D28 -1.05605 -0.00016 -0.02233 -0.00799 -0.03032 -1.08636 D29 -3.13891 -0.00013 -0.02054 -0.00886 -0.02940 3.11488 D30 -1.03924 -0.00002 -0.02279 -0.00817 -0.03096 -1.07020 D31 -3.08630 0.00002 -0.02149 -0.00809 -0.02958 -3.11588 D32 1.11403 0.00005 -0.01970 -0.00896 -0.02866 1.08536 D33 -1.44896 0.00126 0.01063 0.03456 0.04515 -1.40382 D34 1.67808 -0.00061 -0.00823 0.00655 -0.00166 1.67642 D35 0.62885 0.00126 0.00921 0.03469 0.04387 0.67272 D36 -2.52730 -0.00061 -0.00964 0.00667 -0.00293 -2.53023 D37 2.68969 0.00093 0.00911 0.03323 0.04231 2.73200 D38 -0.46646 -0.00094 -0.00974 0.00521 -0.00449 -0.47095 D39 2.98897 0.00025 -0.00391 0.02171 0.01807 3.00704 D40 0.33098 0.00025 0.03060 -0.00979 0.02065 0.35163 D41 -0.16715 -0.00165 -0.02298 -0.00632 -0.02913 -0.19627 D42 -2.82513 -0.00165 0.01154 -0.03782 -0.02655 -2.85169 D43 -2.36084 -0.00124 -0.02294 0.02227 -0.00042 -2.36126 D44 1.78676 0.00014 -0.01059 0.03220 0.02184 1.80860 D45 -0.31523 -0.00016 -0.01385 0.02957 0.01595 -0.29928 D46 0.31508 -0.00029 -0.05144 0.05392 0.00226 0.31734 D47 -1.82050 0.00109 -0.03909 0.06385 0.02451 -1.79599 D48 2.36069 0.00079 -0.04235 0.06122 0.01862 2.37932 D49 -0.24558 -0.00052 -0.02318 -0.04369 -0.06694 -0.31252 D50 2.88181 0.00061 -0.01787 -0.01528 -0.03313 2.84868 D51 1.93328 -0.00090 -0.03134 -0.05135 -0.08273 1.85055 D52 -1.22251 0.00023 -0.02603 -0.02294 -0.04892 -1.27144 D53 -2.27250 -0.00097 -0.03041 -0.04846 -0.07891 -2.35141 D54 0.85489 0.00016 -0.02510 -0.02006 -0.04510 0.80980 D55 -0.97689 -0.00059 -0.00656 -0.02746 -0.03403 -1.01093 D56 1.10512 -0.00026 -0.00793 -0.02288 -0.03083 1.07430 D57 -3.12350 -0.00023 -0.00897 -0.02381 -0.03279 3.12689 D58 -3.08593 -0.00022 0.00081 -0.01766 -0.01684 -3.10277 D59 -1.00391 0.00011 -0.00057 -0.01308 -0.01363 -1.01754 D60 1.05065 0.00014 -0.00160 -0.01401 -0.01560 1.03505 D61 1.11428 -0.00052 -0.00272 -0.02389 -0.02662 1.08766 D62 -3.08689 -0.00019 -0.00410 -0.01931 -0.02341 -3.11030 D63 -1.03233 -0.00016 -0.00513 -0.02024 -0.02537 -1.05770 D64 3.06542 -0.00079 -0.01525 -0.02385 -0.03903 3.02639 D65 0.03845 -0.00063 -0.00553 -0.01612 -0.02158 0.01687 D66 -0.09081 0.00044 -0.00981 0.00550 -0.00438 -0.09519 D67 -3.11778 0.00060 -0.00009 0.01323 0.01307 -3.10471 D68 -0.39613 0.00023 -0.02801 0.05001 0.02200 -0.37413 D69 -2.51220 0.00005 -0.02762 0.05000 0.02238 -2.48982 D70 1.75396 -0.00038 -0.02546 0.04396 0.01850 1.77246 D71 -2.23784 -0.00014 -0.00142 0.00255 0.00113 -2.23670 D72 1.92758 -0.00002 -0.00254 0.00356 0.00103 1.92860 D73 -0.12310 0.00052 0.00164 0.00520 0.00684 -0.11626 D74 0.79116 -0.00033 -0.01110 -0.00520 -0.01631 0.77485 D75 -1.32661 -0.00021 -0.01223 -0.00419 -0.01642 -1.34302 D76 2.90590 0.00033 -0.00805 -0.00255 -0.01061 2.89529 D77 2.93408 -0.00096 0.01764 -0.02003 -0.00234 2.93174 D78 -0.28872 0.00084 0.02132 0.04391 0.06519 -0.22353 D79 -1.18919 -0.00077 0.02025 -0.02026 0.00004 -1.18915 D80 1.87120 0.00103 0.02393 0.04368 0.06757 1.93877 D81 0.82427 -0.00092 0.01561 -0.02007 -0.00443 0.81984 D82 -2.39853 0.00088 0.01928 0.04386 0.06311 -2.33543 D83 -3.09066 -0.00085 0.00151 -0.03366 -0.03227 -3.12293 D84 -0.02933 0.00087 0.00504 0.02924 0.03440 0.00507 Item Value Threshold Converged? Maximum Force 0.004517 0.002500 NO RMS Force 0.000929 0.001667 YES Maximum Displacement 0.147168 0.010000 NO RMS Displacement 0.042470 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464779 0.000000 3 C 2.395834 1.528943 0.000000 4 O 2.749240 2.418550 1.211951 0.000000 5 O 3.540470 2.422897 1.353126 2.247029 0.000000 6 C 2.455126 1.537914 2.596442 3.711691 2.801073 7 C 3.833267 2.589752 3.327015 4.516444 3.046134 8 C 4.938241 3.912053 4.702504 5.909017 4.280774 9 O 5.379634 4.547485 5.589626 6.764707 5.359782 10 N 5.741052 4.702927 5.163873 6.362084 4.435117 11 C 7.045264 6.095560 6.598640 7.791507 5.842651 12 C 8.113293 7.021602 7.261924 8.418624 6.281736 13 O 7.989264 6.812160 6.800494 7.895420 5.676656 14 C 7.383567 6.678078 7.197804 8.342317 6.520064 15 S 6.644890 6.265437 7.057208 8.148936 6.708330 16 N 9.375638 8.304834 8.605601 9.769456 7.635436 17 C 10.559663 9.426075 9.565025 10.686048 8.480165 18 C 11.658096 10.614574 10.763091 11.876245 9.684260 19 O 12.652479 11.586120 11.627689 12.703876 10.486587 20 O 11.552512 10.626682 10.926209 12.067469 9.952991 21 H 1.018370 2.036212 2.448844 2.324748 3.761530 22 H 1.017694 2.044458 3.277165 3.656037 4.380917 23 H 2.157063 1.109804 2.096817 2.820800 2.919712 24 H 4.207155 3.242040 1.875056 2.271003 0.977069 25 H 2.537151 2.137451 3.483938 4.482050 3.874047 26 H 2.800189 2.164596 2.763832 3.836008 2.737499 27 H 4.043893 2.817544 3.715908 4.807122 3.650918 28 H 4.257732 2.869026 3.075214 4.242537 2.406990 29 H 5.844403 4.694279 4.851677 6.011318 3.908458 30 H 7.337722 6.403471 7.092308 8.302510 6.455585 31 H 7.370221 6.685897 7.001167 8.087719 6.233970 32 H 8.448222 7.745339 8.278919 9.428516 7.571448 33 H 9.599237 8.611772 9.066694 10.254412 8.198553 34 H 11.088471 9.890739 10.057446 11.181268 8.982669 35 H 10.345348 9.173322 9.142183 10.211248 7.973504 36 H 12.389420 11.503279 11.785833 12.913534 10.806574 37 H 6.259389 5.791093 6.773138 7.908288 6.519495 6 7 8 9 10 6 C 0.000000 7 C 1.541434 0.000000 8 C 2.514883 1.521647 0.000000 9 O 3.166538 2.411844 1.230054 0.000000 10 N 3.314329 2.443606 1.371121 2.282910 0.000000 11 C 4.644326 3.807051 2.458787 2.803035 1.449882 12 C 5.702112 4.686162 3.584934 4.110784 2.409129 13 O 5.661237 4.633591 3.882549 4.689315 2.659527 14 C 5.183977 4.760709 3.453633 3.640745 2.512216 15 S 4.775487 4.801549 3.599098 3.432836 3.267998 16 N 6.946613 5.896087 4.676573 4.948950 3.635376 17 C 8.147379 7.046739 5.958642 6.322533 4.863269 18 C 9.278148 8.302106 7.126929 7.407826 5.980989 19 O 10.297400 9.318296 8.215086 8.560618 7.028992 20 O 9.200474 8.343903 7.029091 7.139355 5.948929 21 H 3.334344 4.602295 5.826401 6.319342 6.598984 22 H 2.753056 4.049920 5.031090 5.241947 6.002183 23 H 2.156854 2.670572 4.093105 4.619906 5.054643 24 H 3.763766 3.982318 5.178096 6.292516 5.199669 25 H 1.096655 2.149683 2.686902 2.899011 3.688782 26 H 1.094631 2.183986 2.779876 3.558814 3.151468 27 H 2.169844 1.095703 2.115118 2.583724 3.260290 28 H 2.179894 1.093777 2.172563 3.269406 2.566205 29 H 3.501801 2.590201 2.066377 3.165373 1.015888 30 H 4.940698 4.001079 2.521611 2.399787 2.068107 31 H 5.280525 4.994140 3.912871 4.363090 2.786013 32 H 6.239509 5.737686 4.351838 4.375489 3.432931 33 H 7.180685 6.190220 4.826278 4.854192 3.935914 34 H 8.653286 7.424944 6.372580 6.661343 5.424531 35 H 7.992340 6.913623 6.004941 6.567019 4.823536 36 H 10.070684 9.267492 7.947622 8.040217 6.853357 37 H 4.282140 4.120269 2.823559 2.290610 2.942888 11 12 13 14 15 11 C 0.000000 12 C 1.543318 0.000000 13 O 2.421420 1.226974 0.000000 14 C 1.546187 2.520671 3.366661 0.000000 15 S 2.863272 4.221796 5.012639 1.844399 0.000000 16 N 2.455557 1.361800 2.279014 3.088246 4.812531 17 C 3.827711 2.461674 2.817500 4.367754 6.156212 18 C 4.790941 3.618679 4.056076 4.890781 6.621710 19 O 5.913251 4.649739 4.875824 5.987685 7.731267 20 O 4.598760 3.809746 4.552750 4.374598 5.922009 21 H 7.945643 8.936031 8.718700 8.318131 7.632230 22 H 7.231390 8.409775 8.413634 7.569485 6.667953 23 H 6.440060 7.317411 7.116513 7.213916 6.871375 24 H 6.560479 6.840309 6.099502 7.214441 7.504319 25 H 4.832385 6.087221 6.249505 5.237653 4.486633 26 H 4.419056 5.447040 5.363135 4.707671 4.317360 27 H 4.486061 5.337514 5.339455 5.558852 5.534367 28 H 3.975341 4.519235 4.186811 5.020256 5.379267 29 H 2.081540 2.410509 2.160102 3.105801 4.075754 30 H 1.096791 2.175408 3.195308 2.164156 3.070158 31 H 2.171656 2.733535 3.238467 1.094717 2.394144 32 H 2.168337 2.737905 3.752034 1.094535 2.432833 33 H 2.569854 2.056485 3.168759 2.960235 4.500585 34 H 4.453690 3.137256 3.453586 5.198521 6.919280 35 H 4.037420 2.518479 2.367602 4.627896 6.462468 36 H 5.502087 4.746210 5.432963 5.120882 6.574934 37 H 2.696006 4.217201 5.067350 2.403969 1.350510 16 17 18 19 20 16 N 0.000000 17 C 1.448911 0.000000 18 C 2.499296 1.521025 0.000000 19 O 3.626597 2.413780 1.207200 0.000000 20 O 2.658861 2.394145 1.356537 2.259199 0.000000 21 H 10.225532 11.360576 12.487366 13.449467 12.439512 22 H 9.609143 10.860941 11.956386 13.000923 11.774588 23 H 8.555804 9.660560 10.934209 11.915210 10.995126 24 H 8.186849 8.911252 10.098879 10.818942 10.455806 25 H 7.230601 8.529931 9.599342 10.678532 9.380648 26 H 6.722165 7.891782 8.917230 9.900861 8.814665 27 H 6.443530 7.584531 8.901873 9.932371 8.957160 28 H 5.795837 6.784802 8.094215 9.023270 8.302031 29 H 3.759784 4.768710 5.955608 6.897859 6.128273 30 H 2.656973 4.086486 5.053862 6.230964 4.753775 31 H 3.447921 4.510194 4.954729 5.928916 4.571108 32 H 2.788168 3.975614 4.228213 5.340366 3.493568 33 H 1.010291 2.118467 2.732550 3.933653 2.417821 34 H 2.114795 1.099192 2.117847 2.764376 3.030099 35 H 2.066053 1.092002 2.140187 2.675787 3.187238 36 H 3.629462 3.224290 1.884072 2.302048 0.976591 37 H 4.822979 6.258438 6.933031 8.105194 6.306761 21 22 23 24 25 21 H 0.000000 22 H 1.643839 0.000000 23 H 2.499335 2.382730 0.000000 24 H 4.239254 5.114175 3.686651 0.000000 25 H 3.526316 2.437383 2.592815 4.826125 0.000000 26 H 3.652591 3.288401 3.052438 3.612930 1.756220 27 H 4.738064 4.072785 2.457016 4.551960 2.489668 28 H 4.879413 4.676496 2.962217 3.234160 3.064795 29 H 6.604499 6.253760 5.061313 4.552354 4.133182 30 H 8.267278 7.381926 6.610169 7.240017 4.950289 31 H 8.249246 7.688804 7.334848 6.824803 5.489378 32 H 9.393419 8.593948 8.242551 8.246033 6.240551 33 H 10.499447 9.740038 8.858260 8.823853 7.314987 34 H 11.875860 11.348937 10.010531 9.417607 9.025621 35 H 11.085456 10.740769 9.437536 8.304190 8.503728 36 H 13.279354 12.617487 11.907340 11.285821 10.235326 37 H 7.270443 6.142634 6.212108 7.402061 3.850080 26 27 28 29 30 26 H 0.000000 27 H 3.082138 0.000000 28 H 2.542376 1.775099 0.000000 29 H 3.256199 3.469445 2.269806 0.000000 30 H 4.918883 4.447657 4.353208 2.861237 0.000000 31 H 4.616479 5.922016 5.083490 3.070169 3.067424 32 H 5.796457 6.463066 5.991059 3.994573 2.488828 33 H 6.986993 6.685153 6.259537 4.292049 2.459369 34 H 8.517842 7.826671 7.157708 5.341733 4.507151 35 H 7.682941 7.514526 6.495273 4.504924 4.515252 36 H 9.637469 9.903511 9.226309 7.025382 5.669294 37 H 4.138295 4.647157 4.867136 3.918389 2.489993 31 32 33 34 35 31 H 0.000000 32 H 1.767187 0.000000 33 H 3.560498 2.404821 0.000000 34 H 5.462975 4.808448 2.612984 0.000000 35 H 4.546785 4.434264 2.962250 1.760661 0.000000 36 H 5.244098 4.182923 3.369197 3.788200 3.923126 37 H 3.231685 2.993230 4.463965 6.847524 6.634121 36 37 36 H 0.000000 37 H 7.058953 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.772663 0.818911 -0.344748 2 6 0 4.821146 -0.122854 0.249619 3 6 0 4.995466 -1.441767 -0.503871 4 8 0 6.069889 -1.862331 -0.874766 5 8 0 3.846556 -2.131453 -0.691727 6 6 0 3.407041 0.480896 0.218474 7 6 0 2.400640 -0.199515 1.167272 8 6 0 1.078719 0.554099 1.166206 9 8 0 0.909665 1.577834 1.826829 10 7 0 0.122058 0.053026 0.321401 11 6 0 -1.235110 0.563006 0.334492 12 6 0 -2.180034 -0.656426 0.290473 13 8 0 -1.783510 -1.760967 -0.067608 14 6 0 -1.561680 1.507023 -0.845709 15 16 0 -0.475012 2.991399 -0.978322 16 7 0 -3.469161 -0.405859 0.650840 17 6 0 -4.513324 -1.403218 0.531087 18 6 0 -5.751921 -0.935808 -0.217860 19 8 0 -6.629555 -1.672255 -0.598303 20 8 0 -5.772430 0.408476 -0.398616 21 1 0 6.666727 0.347814 -0.470424 22 1 0 5.921438 1.599783 0.290711 23 1 0 5.061759 -0.378839 1.302350 24 1 0 4.098726 -2.955490 -1.152203 25 1 0 3.495521 1.532411 0.517039 26 1 0 3.032342 0.479478 -0.810028 27 1 0 2.782240 -0.164132 2.193768 28 1 0 2.260285 -1.247758 0.888282 29 1 0 0.199652 -0.907381 -0.000511 30 1 0 -1.378348 1.110641 1.273923 31 1 0 -1.453249 0.962164 -1.788990 32 1 0 -2.603814 1.832594 -0.768449 33 1 0 -3.740483 0.533330 0.905785 34 1 0 -4.851947 -1.751055 1.517275 35 1 0 -4.094378 -2.269518 0.014874 36 1 0 -6.604017 0.613835 -0.867679 37 1 0 -0.061755 2.990134 0.307405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5628295 0.1058432 0.0955771 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1692.6711760553 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12642198 A.U. after 12 cycles Convg = 0.7075D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001751433 RMS 0.000383664 Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00241 0.00356 0.00458 0.00700 Eigenvalues --- 0.00757 0.00983 0.01375 0.01434 0.01591 Eigenvalues --- 0.01760 0.02055 0.02228 0.02360 0.02529 Eigenvalues --- 0.02606 0.02750 0.03424 0.03675 0.03922 Eigenvalues --- 0.03972 0.03977 0.04408 0.04492 0.04562 Eigenvalues --- 0.04702 0.04768 0.04913 0.05265 0.05439 Eigenvalues --- 0.05512 0.05595 0.05878 0.06993 0.07099 Eigenvalues --- 0.07296 0.08626 0.09346 0.10629 0.11663 Eigenvalues --- 0.12587 0.12771 0.13718 0.14386 0.15178 Eigenvalues --- 0.15910 0.15984 0.16004 0.16012 0.16184 Eigenvalues --- 0.16621 0.18242 0.18536 0.18567 0.19246 Eigenvalues --- 0.21456 0.21905 0.22098 0.22172 0.22780 Eigenvalues --- 0.24097 0.24796 0.24927 0.24934 0.25042 Eigenvalues --- 0.25428 0.25548 0.25880 0.26083 0.26838 Eigenvalues --- 0.27058 0.27570 0.28709 0.32962 0.34171 Eigenvalues --- 0.34219 0.34259 0.34315 0.34324 0.34336 Eigenvalues --- 0.34490 0.34562 0.34653 0.34757 0.35521 Eigenvalues --- 0.36701 0.38070 0.38701 0.39054 0.43899 Eigenvalues --- 0.43918 0.46478 0.47645 0.60918 0.62051 Eigenvalues --- 0.63653 0.67805 0.68996 0.76629 0.77045 Eigenvalues --- 0.92118 0.92391 0.93743 0.94037 1.00585 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.08136 0.00882 0.00217 -0.01931 -0.04824 DIIS coeff's: -0.02481 Cosine: 0.945 > 0.500 Length: 1.141 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06495011 RMS(Int)= 0.00080871 Iteration 2 RMS(Cart)= 0.00158160 RMS(Int)= 0.00005967 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00005966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76803 -0.00007 0.00015 -0.00189 -0.00174 2.76629 R2 1.92444 0.00002 0.00000 0.00003 0.00004 1.92448 R3 1.92316 -0.00006 -0.00004 -0.00024 -0.00028 1.92288 R4 2.88928 0.00004 0.00004 0.00074 0.00078 2.89006 R5 2.90624 0.00068 0.00042 0.00191 0.00234 2.90857 R6 2.09722 0.00009 0.00011 0.00035 0.00045 2.09768 R7 2.29025 -0.00048 0.00042 -0.00004 0.00039 2.29064 R8 2.55704 -0.00013 -0.00258 0.00019 -0.00239 2.55465 R9 1.84639 -0.00041 0.00079 -0.00006 0.00073 1.84712 R10 2.91289 -0.00008 -0.00035 -0.00013 -0.00047 2.91241 R11 2.07238 -0.00016 0.00003 -0.00040 -0.00037 2.07200 R12 2.06855 0.00009 0.00006 0.00043 0.00050 2.06905 R13 2.87550 0.00001 0.00060 -0.00026 0.00034 2.87584 R14 2.07058 0.00005 0.00021 -0.00001 0.00020 2.07077 R15 2.06694 -0.00018 0.00002 -0.00069 -0.00068 2.06626 R16 2.32447 -0.00001 -0.00073 0.00039 -0.00034 2.32412 R17 2.59104 -0.00175 0.00177 -0.00146 0.00031 2.59135 R18 2.73988 -0.00116 0.00093 -0.00268 -0.00175 2.73813 R19 1.91975 -0.00076 0.00119 -0.00259 -0.00140 1.91835 R20 2.91645 -0.00037 -0.00072 -0.00357 -0.00429 2.91216 R21 2.92187 -0.00070 -0.00059 -0.00405 -0.00464 2.91723 R22 2.07263 -0.00001 -0.00066 0.00001 -0.00065 2.07198 R23 2.31864 0.00008 -0.00010 0.00007 -0.00003 2.31861 R24 2.57343 -0.00054 0.00097 -0.00144 -0.00047 2.57296 R25 3.48541 0.00039 -0.00067 0.00416 0.00350 3.48890 R26 2.06872 -0.00009 0.00015 -0.00072 -0.00057 2.06815 R27 2.06837 0.00014 -0.00016 0.00086 0.00070 2.06907 R28 2.55209 0.00054 -0.00053 0.00268 0.00215 2.55424 R29 2.73804 -0.00064 0.00070 -0.00138 -0.00068 2.73736 R30 1.90917 0.00006 0.00060 0.00012 0.00072 1.90989 R31 2.87432 0.00000 0.00077 0.00114 0.00190 2.87623 R32 2.07717 0.00007 -0.00024 -0.00042 -0.00067 2.07650 R33 2.06359 -0.00000 0.00018 0.00058 0.00075 2.06434 R34 2.28128 -0.00063 0.00057 -0.00011 0.00045 2.28173 R35 2.56348 -0.00043 -0.00361 -0.00070 -0.00431 2.55917 R36 1.84549 -0.00045 0.00088 -0.00001 0.00087 1.84636 A1 1.89965 0.00029 -0.00030 0.00228 0.00197 1.90162 A2 1.91232 -0.00007 0.00019 0.00086 0.00105 1.91336 A3 1.87933 -0.00004 0.00015 0.00119 0.00134 1.88067 A4 1.85520 -0.00010 0.00062 0.00186 0.00248 1.85768 A5 1.91419 -0.00006 -0.00041 -0.00082 -0.00123 1.91296 A6 1.97400 0.00005 0.00050 -0.00013 0.00037 1.97437 A7 2.01917 0.00018 0.00032 -0.00118 -0.00087 2.01831 A8 1.81706 -0.00006 -0.00052 -0.00005 -0.00058 1.81648 A9 1.88506 0.00000 -0.00045 0.00034 -0.00011 1.88494 A10 2.15464 0.00029 0.00038 0.00021 0.00058 2.15523 A11 1.99467 0.00016 -0.00070 -0.00081 -0.00152 1.99315 A12 2.13337 -0.00045 0.00033 0.00046 0.00079 2.13416 A13 1.85059 -0.00041 -0.00022 0.00063 0.00041 1.85100 A14 1.99828 0.00033 0.00136 0.00193 0.00329 2.00157 A15 1.87205 -0.00002 -0.00136 0.00082 -0.00054 1.87151 A16 1.91056 -0.00003 0.00056 -0.00085 -0.00030 1.91027 A17 1.88425 -0.00020 -0.00036 -0.00110 -0.00146 1.88279 A18 1.93294 -0.00011 -0.00024 -0.00004 -0.00030 1.93264 A19 1.85945 0.00001 -0.00010 -0.00093 -0.00103 1.85842 A20 1.92640 -0.00010 -0.00083 -0.00040 -0.00124 1.92516 A21 1.91241 -0.00013 -0.00039 -0.00146 -0.00185 1.91056 A22 1.92817 0.00012 0.00033 0.00186 0.00219 1.93036 A23 1.86212 0.00015 -0.00069 0.00174 0.00104 1.86316 A24 1.94227 0.00004 0.00105 0.00004 0.00109 1.94336 A25 1.89083 -0.00009 0.00052 -0.00187 -0.00135 1.88948 A26 2.13083 0.00043 0.00036 -0.00009 0.00023 2.13105 A27 2.01040 0.00052 0.00022 -0.00090 -0.00072 2.00968 A28 2.14025 -0.00095 -0.00066 0.00076 0.00006 2.14031 A29 2.11648 -0.00011 -0.00253 0.01069 0.00781 2.12429 A30 2.07995 0.00076 0.00339 0.00837 0.01144 2.09139 A31 1.98984 -0.00038 -0.00038 -0.00180 -0.00256 1.98728 A32 1.87019 0.00091 0.00172 0.00107 0.00260 1.87278 A33 1.98839 -0.00028 -0.00266 -0.00050 -0.00321 1.98518 A34 1.88137 -0.00030 -0.00029 0.00182 0.00147 1.88284 A35 1.90850 -0.00071 -0.00296 -0.00799 -0.01096 1.89755 A36 1.91664 0.00017 0.00350 0.00620 0.00971 1.92635 A37 1.89795 0.00023 0.00114 -0.00009 0.00111 1.89907 A38 2.11970 0.00052 0.00010 0.00495 0.00496 2.12466 A39 2.01160 -0.00061 -0.00079 -0.00545 -0.00633 2.00526 A40 2.15171 0.00009 0.00078 0.00031 0.00099 2.15271 A41 2.00624 -0.00157 -0.00275 -0.00527 -0.00804 1.99820 A42 1.91018 0.00035 -0.00078 -0.00074 -0.00153 1.90866 A43 1.90586 0.00027 0.00066 -0.00374 -0.00308 1.90277 A44 1.85485 0.00068 0.00026 0.00894 0.00916 1.86401 A45 1.90355 0.00047 0.00291 -0.00099 0.00190 1.90545 A46 1.87882 -0.00013 -0.00012 0.00258 0.00244 1.88126 A47 1.68211 0.00013 0.00137 -0.00449 -0.00312 1.67899 A48 2.13373 -0.00023 -0.00059 -0.00004 -0.00074 2.13299 A49 2.08524 -0.00010 -0.00078 -0.00274 -0.00363 2.08162 A50 2.05695 0.00032 0.00094 0.00162 0.00244 2.05938 A51 1.99985 -0.00016 -0.00053 0.00282 0.00228 2.00213 A52 1.94516 -0.00013 0.00113 -0.00036 0.00076 1.94592 A53 1.88459 0.00015 -0.00101 -0.00179 -0.00280 1.88179 A54 1.86310 0.00046 0.00102 0.00250 0.00351 1.86661 A55 1.90015 -0.00028 0.00011 -0.00320 -0.00310 1.89705 A56 1.86635 -0.00004 -0.00073 -0.00023 -0.00095 1.86540 A57 2.16484 -0.00055 -0.00135 -0.00543 -0.00691 2.15793 A58 1.96324 0.00043 0.00115 0.00357 0.00458 1.96782 A59 2.15502 0.00010 0.00032 0.00148 0.00166 2.15668 A60 1.86007 -0.00052 -0.00052 0.00071 0.00019 1.86026 D1 -0.77247 0.00016 0.00783 0.01472 0.02255 -0.74992 D2 -2.96713 0.00004 0.00729 0.01547 0.02276 -2.94437 D3 1.21075 0.00005 0.00782 0.01570 0.02352 1.23427 D4 -2.82331 0.00007 0.00772 0.01148 0.01919 -2.80411 D5 1.26522 -0.00004 0.00718 0.01223 0.01940 1.28462 D6 -0.84009 -0.00004 0.00771 0.01246 0.02017 -0.81992 D7 0.66209 -0.00022 -0.01106 -0.03856 -0.04962 0.61247 D8 -2.51275 -0.00018 -0.01089 -0.04332 -0.05421 -2.56695 D9 2.79134 -0.00026 -0.01092 -0.03898 -0.04990 2.74144 D10 -0.38350 -0.00022 -0.01075 -0.04373 -0.05448 -0.43798 D11 -1.42653 -0.00020 -0.01166 -0.03924 -0.05090 -1.47743 D12 1.68182 -0.00016 -0.01149 -0.04400 -0.05549 1.62634 D13 -2.83960 0.00008 0.00186 0.01119 0.01305 -2.82655 D14 -0.74940 0.00001 0.00130 0.01157 0.01286 -0.73653 D15 1.26146 0.00000 0.00074 0.01047 0.01121 1.27266 D16 1.34610 0.00013 0.00114 0.01020 0.01134 1.35744 D17 -2.84688 0.00006 0.00058 0.01057 0.01116 -2.83572 D18 -0.83603 0.00005 0.00002 0.00948 0.00950 -0.82653 D19 -0.68120 0.00010 0.00193 0.01073 0.01267 -0.66854 D20 1.40901 0.00003 0.00137 0.01111 0.01248 1.42148 D21 -2.86333 0.00002 0.00081 0.01002 0.01082 -2.85250 D22 -3.11008 -0.00000 0.00043 0.00389 0.00432 -3.10576 D23 -0.00128 0.00005 0.00061 -0.00081 -0.00020 -0.00148 D24 3.04269 -0.00003 -0.01416 0.00219 -0.01197 3.03073 D25 0.99702 -0.00008 -0.01258 0.00118 -0.01140 0.98562 D26 -1.08493 0.00003 -0.01317 0.00326 -0.00992 -1.09484 D27 0.95931 -0.00007 -0.01304 0.00072 -0.01232 0.94700 D28 -1.08636 -0.00012 -0.01146 -0.00029 -0.01175 -1.09811 D29 3.11488 -0.00001 -0.01205 0.00179 -0.01027 3.10461 D30 -1.07020 0.00009 -0.01257 0.00251 -0.01006 -1.08027 D31 -3.11588 0.00005 -0.01099 0.00150 -0.00950 -3.12537 D32 1.08536 0.00016 -0.01159 0.00358 -0.00802 1.07735 D33 -1.40382 0.00030 0.00733 0.03446 0.04179 -1.36203 D34 1.67642 0.00028 0.00414 0.03040 0.03453 1.71095 D35 0.67272 0.00018 0.00598 0.03352 0.03950 0.71222 D36 -2.53023 0.00016 0.00279 0.02946 0.03225 -2.49798 D37 2.73200 0.00019 0.00677 0.03233 0.03910 2.77110 D38 -0.47095 0.00017 0.00357 0.02828 0.03184 -0.43910 D39 3.00704 -0.00028 0.00483 0.00218 0.00710 3.01414 D40 0.35163 -0.00080 0.00427 -0.03789 -0.03372 0.31791 D41 -0.19627 -0.00024 0.00165 -0.00193 -0.00019 -0.19647 D42 -2.85169 -0.00076 0.00108 -0.04201 -0.04101 -2.89269 D43 -2.36126 -0.00066 0.00572 0.00142 0.00714 -2.35412 D44 1.80860 -0.00024 0.01000 0.01106 0.02111 1.82972 D45 -0.29928 -0.00014 0.01051 0.01020 0.02072 -0.27857 D46 0.31734 0.00012 0.00720 0.04200 0.04916 0.36650 D47 -1.79599 0.00055 0.01148 0.05164 0.06313 -1.73285 D48 2.37932 0.00065 0.01198 0.05079 0.06274 2.44205 D49 -0.31252 0.00003 -0.02865 -0.04292 -0.07154 -0.38405 D50 2.84868 0.00002 -0.02406 -0.03240 -0.05641 2.79227 D51 1.85055 -0.00017 -0.03273 -0.04772 -0.08043 1.77012 D52 -1.27144 -0.00018 -0.02815 -0.03720 -0.06531 -1.33674 D53 -2.35141 -0.00022 -0.03092 -0.04896 -0.07996 -2.43136 D54 0.80980 -0.00023 -0.02634 -0.03843 -0.06483 0.74496 D55 -1.01093 0.00010 -0.01362 -0.03437 -0.04794 -1.05887 D56 1.07430 0.00019 -0.01579 -0.02690 -0.04263 1.03167 D57 3.12689 0.00039 -0.01601 -0.02639 -0.04235 3.08454 D58 -3.10277 -0.00038 -0.01167 -0.02971 -0.04144 3.13898 D59 -1.01754 -0.00028 -0.01385 -0.02224 -0.03612 -1.05367 D60 1.03505 -0.00008 -0.01406 -0.02173 -0.03585 0.99920 D61 1.08766 -0.00030 -0.01492 -0.03244 -0.04738 1.04029 D62 -3.11030 -0.00021 -0.01709 -0.02497 -0.04206 3.13083 D63 -1.05770 -0.00001 -0.01731 -0.02446 -0.04179 -1.09949 D64 3.02639 -0.00006 -0.01559 -0.00960 -0.02513 3.00126 D65 0.01687 0.00001 -0.00958 0.00068 -0.00892 0.00795 D66 -0.09519 -0.00008 -0.01089 0.00108 -0.00978 -0.10497 D67 -3.10471 -0.00001 -0.00488 0.01137 0.00643 -3.09828 D68 -0.37413 0.00028 0.00975 0.08598 0.09573 -0.27841 D69 -2.48982 0.00032 0.01233 0.08375 0.09611 -2.39370 D70 1.77246 -0.00012 0.01095 0.07653 0.08745 1.85992 D71 -2.23670 0.00037 0.00108 0.01013 0.01123 -2.22547 D72 1.92860 -0.00002 -0.00075 0.00501 0.00428 1.93288 D73 -0.11626 0.00001 0.00009 0.00658 0.00670 -0.10956 D74 0.77485 0.00027 -0.00488 -0.00031 -0.00521 0.76964 D75 -1.34302 -0.00012 -0.00671 -0.00543 -0.01217 -1.35519 D76 2.89529 -0.00009 -0.00586 -0.00386 -0.00975 2.88555 D77 2.93174 0.00072 0.00821 0.04351 0.05171 2.98345 D78 -0.22353 -0.00060 0.01150 0.01314 0.02465 -0.19888 D79 -1.18915 0.00079 0.01008 0.04683 0.05690 -1.13225 D80 1.93877 -0.00053 0.01336 0.01645 0.02983 1.96860 D81 0.81984 0.00085 0.00981 0.04629 0.05608 0.87592 D82 -2.33543 -0.00047 0.01309 0.01591 0.02902 -2.30641 D83 -3.12293 0.00064 -0.00131 0.01341 0.01214 -3.11080 D84 0.00507 -0.00068 0.00188 -0.01683 -0.01499 -0.00991 Item Value Threshold Converged? Maximum Force 0.001751 0.002500 YES RMS Force 0.000384 0.001667 YES Maximum Displacement 0.286416 0.010000 NO RMS Displacement 0.065422 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463860 0.000000 3 C 2.397664 1.529354 0.000000 4 O 2.737683 2.419470 1.212155 0.000000 5 O 3.554822 2.421035 1.351861 2.246565 0.000000 6 C 2.454345 1.539150 2.597130 3.706052 2.811894 7 C 3.832034 2.593317 3.336997 4.531842 3.048899 8 C 4.932279 3.913492 4.713254 5.919081 4.299997 9 O 5.343550 4.529904 5.583970 6.756823 5.367200 10 N 5.761831 4.721777 5.191459 6.386315 4.476611 11 C 7.059812 6.110641 6.622903 7.810713 5.884750 12 C 8.140684 7.045284 7.304354 8.462139 6.341543 13 O 8.050172 6.869474 6.875784 7.973745 5.765439 14 C 7.403221 6.690014 7.200469 8.330271 6.540245 15 S 6.690997 6.307424 7.084230 8.155755 6.754894 16 N 9.384514 8.309603 8.637038 9.804299 7.688166 17 C 10.586983 9.448440 9.619365 10.748051 8.554970 18 C 11.697002 10.646631 10.831732 11.951665 9.779514 19 O 12.724143 11.647116 11.731956 12.819358 10.617590 20 O 11.570934 10.639839 10.972345 12.115279 10.029589 21 H 1.018389 2.036784 2.443985 2.307006 3.763663 22 H 1.017544 2.044252 3.276250 3.644396 4.389141 23 H 2.156699 1.110044 2.096888 2.840775 2.892412 24 H 4.219912 3.241236 1.874518 2.271124 0.977455 25 H 2.530834 2.137977 3.482913 4.472663 3.884190 26 H 2.804759 2.165661 2.760467 3.815112 2.764453 27 H 4.035298 2.815137 3.720078 4.825516 3.633779 28 H 4.265643 2.879170 3.094889 4.271693 2.411449 29 H 5.871978 4.718852 4.886930 6.045259 3.956897 30 H 7.331275 6.410056 7.114480 8.321482 6.497378 31 H 7.368984 6.667241 6.968629 8.038126 6.220227 32 H 8.473033 7.762022 8.282191 9.416662 7.588458 33 H 9.582503 8.592814 9.075462 10.264507 8.232395 34 H 11.093333 9.892264 10.090205 11.224062 9.031177 35 H 10.397495 9.219455 9.220038 10.298534 8.069536 36 H 12.422938 11.529545 11.848170 12.978056 10.901534 37 H 6.212080 5.747706 6.718373 7.838785 6.481801 6 7 8 9 10 6 C 0.000000 7 C 1.541183 0.000000 8 C 2.513743 1.521827 0.000000 9 O 3.145712 2.412001 1.229872 0.000000 10 N 3.331277 2.443340 1.371285 2.282938 0.000000 11 C 4.656871 3.809453 2.463494 2.811790 1.448955 12 C 5.721179 4.686243 3.585368 4.113564 2.408843 13 O 5.709526 4.666904 3.912562 4.720802 2.678865 14 C 5.196740 4.760319 3.463130 3.664970 2.506744 15 S 4.816267 4.831446 3.625648 3.458120 3.280986 16 N 6.947912 5.873841 4.653666 4.923288 3.623180 17 C 8.162624 7.037809 5.946230 6.305718 4.858701 18 C 9.299508 8.295232 7.110290 7.376637 5.977902 19 O 10.343913 9.329887 8.212616 8.538223 7.042651 20 O 9.204919 8.322532 6.998504 7.091497 5.935176 21 H 3.333163 4.605263 5.823879 6.290748 6.618533 22 H 2.761949 4.050906 5.028803 5.209366 6.026262 23 H 2.158023 2.671059 4.091444 4.608738 5.061406 24 H 3.771752 3.988910 5.199349 6.303059 5.241596 25 H 1.096457 2.148227 2.678436 2.863881 3.699647 26 H 1.094894 2.183747 2.782939 3.538041 3.180631 27 H 2.168341 1.095807 2.116135 2.595709 3.253294 28 H 2.180989 1.093420 2.173231 3.274605 2.559733 29 H 3.520887 2.594891 2.072619 3.172529 1.015149 30 H 4.942358 4.010301 2.528050 2.407047 2.068124 31 H 5.264622 4.958011 3.894026 4.361006 2.760190 32 H 6.258003 5.744256 4.370598 4.419662 3.426665 33 H 7.160515 6.147345 4.782743 4.803213 3.911158 34 H 8.652608 7.402796 6.354839 6.647369 5.413995 35 H 8.026607 6.924696 6.008396 6.566521 4.827171 36 H 10.086315 9.253796 7.921933 7.992044 6.847555 37 H 4.235781 4.081633 2.786905 2.274513 2.893372 11 12 13 14 15 11 C 0.000000 12 C 1.541049 0.000000 13 O 2.422659 1.226955 0.000000 14 C 1.543730 2.507004 3.320122 0.000000 15 S 2.855612 4.209274 4.991259 1.846248 0.000000 16 N 2.448477 1.361551 2.279385 3.104133 4.801792 17 C 3.819748 2.460637 2.817664 4.362091 6.132546 18 C 4.774650 3.616376 4.053851 4.881109 6.582478 19 O 5.907589 4.657325 4.888016 5.986578 7.703799 20 O 4.573695 3.802400 4.541381 4.370873 5.872924 21 H 7.959263 8.963649 8.780118 8.330047 7.670883 22 H 7.250813 8.434209 8.471258 7.608438 6.740496 23 H 6.446075 7.322618 7.157932 7.222541 6.917882 24 H 6.604140 6.908152 6.195763 7.226774 7.539701 25 H 4.838561 6.095671 6.286872 5.259317 4.538810 26 H 4.440878 5.484641 5.422846 4.720056 4.348663 27 H 4.485250 5.323509 5.361470 5.566030 5.578008 28 H 3.972895 4.519625 4.220774 4.999046 5.389086 29 H 2.078484 2.418509 2.189733 3.072170 4.067780 30 H 1.096447 2.180230 3.219784 2.162571 3.037189 31 H 2.168148 2.733424 3.179560 1.094416 2.402999 32 H 2.164177 2.702601 3.674291 1.094906 2.436252 33 H 2.556995 2.054455 3.167759 3.002810 4.492716 34 H 4.454385 3.138056 3.453745 5.209735 6.910774 35 H 4.026917 2.513953 2.364211 4.593297 6.427280 36 H 5.481157 4.743954 5.427123 5.122639 6.527827 37 H 2.660267 4.181550 5.026717 2.403024 1.351648 16 17 18 19 20 16 N 0.000000 17 C 1.448550 0.000000 18 C 2.501678 1.522033 0.000000 19 O 3.629759 2.410529 1.207440 0.000000 20 O 2.664326 2.396795 1.354255 2.258364 0.000000 21 H 10.236047 11.391201 12.530580 13.527483 12.460917 22 H 9.609873 10.876387 11.981580 13.054233 11.782593 23 H 8.535751 9.655977 10.937052 11.941609 10.981835 24 H 8.252965 9.003879 10.214605 10.975383 10.549638 25 H 7.217183 8.527715 9.599478 10.700672 9.364712 26 H 6.751048 7.934918 8.970079 9.983685 8.849588 27 H 6.399116 7.551401 8.868894 9.912407 8.912678 28 H 5.779685 6.784870 8.099233 9.049681 8.291246 29 H 3.762334 4.781955 5.973037 6.935925 6.132208 30 H 2.635277 4.071970 5.012913 6.196136 4.692062 31 H 3.502478 4.545188 5.011449 5.999778 4.646866 32 H 2.790992 3.940307 4.176624 5.288794 3.457276 33 H 1.010671 2.119929 2.735995 3.933582 2.430251 34 H 2.114740 1.098838 2.121118 2.743068 3.046272 35 H 2.063996 1.092401 2.139083 2.684411 3.178810 36 H 3.636706 3.226513 1.882551 2.301847 0.977050 37 H 4.793235 6.223810 6.887775 8.067462 6.257061 21 22 23 24 25 21 H 0.000000 22 H 1.644535 0.000000 23 H 2.509184 2.377041 0.000000 24 H 4.239451 5.120593 3.666546 0.000000 25 H 3.523496 2.446341 2.598632 4.833505 0.000000 26 H 3.648732 3.306570 3.052490 3.630503 1.755594 27 H 4.737917 4.063019 2.451802 4.542399 2.491075 28 H 4.890523 4.683597 2.967103 3.245080 3.064303 29 H 6.630523 6.282551 5.073361 4.602101 4.145506 30 H 8.264814 7.376922 6.615045 7.286734 4.937336 31 H 8.235920 7.709014 7.308615 6.801393 5.488194 32 H 9.409970 8.641126 8.257930 8.253373 6.271521 33 H 10.484394 9.714915 8.814115 8.871137 7.278746 34 H 11.883685 11.340801 9.983768 9.484165 9.009408 35 H 11.141585 10.781566 9.459231 8.418679 8.520800 36 H 13.316579 12.638777 11.904633 11.399969 10.228557 37 H 7.220980 6.122930 6.182115 7.357578 3.815174 26 27 28 29 30 26 H 0.000000 27 H 3.081222 0.000000 28 H 2.540790 1.774027 0.000000 29 H 3.284311 3.467283 2.268793 0.000000 30 H 4.924309 4.458766 4.367807 2.873448 0.000000 31 H 4.604149 5.891723 5.021406 3.005707 3.064993 32 H 5.811114 6.480313 5.972838 3.956833 2.500786 33 H 6.997348 6.618813 6.224998 4.283168 2.409937 34 H 8.545821 7.778161 7.143667 5.346500 4.512908 35 H 7.740168 7.505081 6.515023 4.526414 4.509185 36 H 9.686401 9.864215 9.224677 7.038684 5.605049 37 H 4.076142 4.633722 4.813584 3.856770 2.448533 31 32 33 34 35 31 H 0.000000 32 H 1.768816 0.000000 33 H 3.648408 2.464621 0.000000 34 H 5.500971 4.808180 2.619064 0.000000 35 H 4.540282 4.355692 2.961208 1.760078 0.000000 36 H 5.334502 4.147651 3.380781 3.798218 3.917820 37 H 3.208877 3.032918 4.437107 6.830116 6.588973 36 37 36 H 0.000000 37 H 7.011703 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.791769 0.863502 -0.219982 2 6 0 4.834963 -0.116416 0.296900 3 6 0 5.042818 -1.394820 -0.516366 4 8 0 6.125153 -1.762064 -0.920100 5 8 0 3.916304 -2.115816 -0.712989 6 6 0 3.415128 0.476272 0.254818 7 6 0 2.389301 -0.246397 1.149623 8 6 0 1.068232 0.509055 1.154768 9 8 0 0.899725 1.526386 1.825013 10 7 0 0.115220 0.022172 0.297368 11 6 0 -1.241218 0.531629 0.297601 12 6 0 -2.187236 -0.683572 0.241293 13 8 0 -1.814550 -1.772382 -0.184167 14 6 0 -1.556454 1.460613 -0.894337 15 16 0 -0.510345 2.979573 -0.978296 16 7 0 -3.460630 -0.438262 0.656156 17 6 0 -4.521543 -1.413759 0.510678 18 6 0 -5.772269 -0.894789 -0.184260 19 8 0 -6.687295 -1.602297 -0.530774 20 8 0 -5.771345 0.451910 -0.327115 21 1 0 6.689426 0.404833 -0.364733 22 1 0 5.928070 1.602755 0.465818 23 1 0 5.047499 -0.423812 1.342143 24 1 0 4.188440 -2.912362 -1.209854 25 1 0 3.486786 1.515606 0.596676 26 1 0 3.066309 0.513804 -0.782346 27 1 0 2.750781 -0.257543 2.184031 28 1 0 2.254856 -1.281050 0.822538 29 1 0 0.199585 -0.921046 -0.068349 30 1 0 -1.391204 1.089226 1.229688 31 1 0 -1.398903 0.915886 -1.830390 32 1 0 -2.610918 1.752153 -0.850398 33 1 0 -3.710528 0.492591 0.960324 34 1 0 -4.838203 -1.812434 1.484449 35 1 0 -4.125806 -2.254982 -0.062974 36 1 0 -6.618485 0.687767 -0.752970 37 1 0 -0.050964 2.910762 0.291029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5747188 0.1048013 0.0950226 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1691.4904740548 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12679619 A.U. after 12 cycles Convg = 0.8631D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002908086 RMS 0.000424847 Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 3.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00223 0.00334 0.00454 0.00709 Eigenvalues --- 0.00755 0.00909 0.01338 0.01437 0.01609 Eigenvalues --- 0.01795 0.02072 0.02258 0.02357 0.02585 Eigenvalues --- 0.02708 0.03028 0.03371 0.03670 0.03966 Eigenvalues --- 0.03972 0.03978 0.04381 0.04491 0.04562 Eigenvalues --- 0.04692 0.04754 0.05079 0.05274 0.05469 Eigenvalues --- 0.05517 0.05605 0.05893 0.06994 0.07110 Eigenvalues --- 0.07289 0.08661 0.09336 0.10671 0.11659 Eigenvalues --- 0.12612 0.12765 0.13774 0.14326 0.15574 Eigenvalues --- 0.15900 0.15978 0.16008 0.16018 0.16322 Eigenvalues --- 0.16651 0.18293 0.18512 0.18637 0.19210 Eigenvalues --- 0.21430 0.21918 0.22094 0.22192 0.22781 Eigenvalues --- 0.24112 0.24787 0.24922 0.24941 0.25048 Eigenvalues --- 0.25450 0.25575 0.25900 0.26451 0.26883 Eigenvalues --- 0.27406 0.28603 0.31792 0.33192 0.34180 Eigenvalues --- 0.34217 0.34264 0.34312 0.34324 0.34371 Eigenvalues --- 0.34492 0.34623 0.34682 0.34817 0.35519 Eigenvalues --- 0.36683 0.38213 0.38889 0.39897 0.43898 Eigenvalues --- 0.43931 0.46451 0.47374 0.60880 0.61762 Eigenvalues --- 0.63462 0.68565 0.70338 0.76644 0.77790 Eigenvalues --- 0.92132 0.92430 0.93722 0.94077 1.00435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.53393 -0.53393 Cosine: 0.960 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.10841233 RMS(Int)= 0.00297588 Iteration 2 RMS(Cart)= 0.00527888 RMS(Int)= 0.00016899 Iteration 3 RMS(Cart)= 0.00002306 RMS(Int)= 0.00016834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016834 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76629 -0.00003 -0.00093 -0.00256 -0.00349 2.76281 R2 1.92448 -0.00010 0.00002 -0.00033 -0.00031 1.92416 R3 1.92288 -0.00003 -0.00015 -0.00038 -0.00054 1.92234 R4 2.89006 -0.00034 0.00041 0.00030 0.00071 2.89077 R5 2.90857 0.00034 0.00125 0.00292 0.00417 2.91274 R6 2.09768 0.00003 0.00024 0.00060 0.00084 2.09852 R7 2.29064 -0.00069 0.00021 -0.00062 -0.00042 2.29022 R8 2.55465 0.00075 -0.00128 0.00145 0.00018 2.55483 R9 1.84712 -0.00077 0.00039 -0.00004 0.00035 1.84747 R10 2.91241 -0.00004 -0.00025 -0.00009 -0.00034 2.91207 R11 2.07200 -0.00016 -0.00020 -0.00080 -0.00100 2.07100 R12 2.06905 0.00007 0.00027 0.00068 0.00095 2.07000 R13 2.87584 -0.00009 0.00018 0.00012 0.00030 2.87614 R14 2.07077 0.00015 0.00010 0.00054 0.00064 2.07142 R15 2.06626 -0.00002 -0.00036 -0.00069 -0.00105 2.06522 R16 2.32412 0.00032 -0.00018 0.00083 0.00064 2.32476 R17 2.59135 -0.00291 0.00017 -0.00462 -0.00445 2.58690 R18 2.73813 -0.00014 -0.00094 -0.00089 -0.00182 2.73630 R19 1.91835 -0.00034 -0.00075 -0.00216 -0.00290 1.91545 R20 2.91216 0.00021 -0.00229 -0.00314 -0.00543 2.90673 R21 2.91723 0.00051 -0.00248 -0.00048 -0.00296 2.91427 R22 2.07198 -0.00011 -0.00035 -0.00072 -0.00107 2.07091 R23 2.31861 -0.00023 -0.00002 -0.00024 -0.00026 2.31835 R24 2.57296 0.00027 -0.00025 -0.00007 -0.00032 2.57264 R25 3.48890 0.00055 0.00187 0.00741 0.00928 3.49818 R26 2.06815 -0.00002 -0.00030 -0.00074 -0.00105 2.06710 R27 2.06907 -0.00015 0.00037 0.00009 0.00047 2.06954 R28 2.55424 0.00015 0.00115 0.00239 0.00353 2.55778 R29 2.73736 -0.00037 -0.00036 -0.00119 -0.00155 2.73581 R30 1.90989 -0.00018 0.00038 0.00040 0.00079 1.91068 R31 2.87623 -0.00064 0.00102 0.00014 0.00116 2.87738 R32 2.07650 -0.00005 -0.00036 -0.00114 -0.00150 2.07500 R33 2.06434 0.00001 0.00040 0.00098 0.00139 2.06572 R34 2.28173 -0.00051 0.00024 -0.00027 -0.00003 2.28170 R35 2.55917 0.00079 -0.00230 0.00020 -0.00210 2.55707 R36 1.84636 -0.00082 0.00046 0.00001 0.00048 1.84683 A1 1.90162 0.00017 0.00105 0.00357 0.00461 1.90623 A2 1.91336 0.00004 0.00056 0.00271 0.00325 1.91661 A3 1.88067 -0.00001 0.00071 0.00270 0.00339 1.88405 A4 1.85768 0.00006 0.00132 0.00371 0.00504 1.86272 A5 1.91296 -0.00001 -0.00066 -0.00066 -0.00131 1.91165 A6 1.97437 0.00008 0.00020 0.00282 0.00302 1.97740 A7 2.01831 -0.00007 -0.00046 -0.00302 -0.00348 2.01483 A8 1.81648 -0.00003 -0.00031 -0.00186 -0.00218 1.81431 A9 1.88494 -0.00002 -0.00006 -0.00089 -0.00095 1.88399 A10 2.15523 0.00075 0.00031 0.00401 0.00432 2.15955 A11 1.99315 -0.00017 -0.00081 -0.00337 -0.00418 1.98897 A12 2.13416 -0.00059 0.00042 -0.00068 -0.00027 2.13390 A13 1.85100 -0.00038 0.00022 -0.00110 -0.00088 1.85013 A14 2.00157 0.00001 0.00176 0.00250 0.00425 2.00582 A15 1.87151 -0.00004 -0.00029 -0.00077 -0.00105 1.87045 A16 1.91027 0.00006 -0.00016 -0.00025 -0.00041 1.90986 A17 1.88279 0.00001 -0.00078 -0.00053 -0.00131 1.88148 A18 1.93264 -0.00004 -0.00016 -0.00019 -0.00035 1.93229 A19 1.85842 -0.00001 -0.00055 -0.00105 -0.00160 1.85682 A20 1.92516 -0.00009 -0.00066 -0.00092 -0.00158 1.92358 A21 1.91056 -0.00008 -0.00099 -0.00265 -0.00364 1.90692 A22 1.93036 0.00008 0.00117 0.00319 0.00436 1.93472 A23 1.86316 0.00007 0.00056 0.00075 0.00130 1.86446 A24 1.94336 0.00008 0.00058 0.00167 0.00225 1.94561 A25 1.88948 -0.00007 -0.00072 -0.00227 -0.00298 1.88650 A26 2.13105 0.00047 0.00012 0.00120 0.00132 2.13237 A27 2.00968 0.00119 -0.00038 0.00366 0.00327 2.01295 A28 2.14031 -0.00164 0.00003 -0.00451 -0.00448 2.13583 A29 2.12429 -0.00063 0.00417 0.00990 0.01287 2.13716 A30 2.09139 0.00014 0.00611 0.00960 0.01456 2.10595 A31 1.98728 0.00067 -0.00137 0.00352 0.00084 1.98812 A32 1.87278 0.00036 0.00139 0.00190 0.00321 1.87599 A33 1.98518 -0.00039 -0.00171 -0.00038 -0.00211 1.98307 A34 1.88284 -0.00021 0.00078 -0.00194 -0.00120 1.88164 A35 1.89755 0.00029 -0.00585 -0.00666 -0.01250 1.88504 A36 1.92635 -0.00017 0.00518 0.00652 0.01170 1.93805 A37 1.89907 0.00011 0.00059 0.00095 0.00160 1.90066 A38 2.12466 -0.00152 0.00265 -0.00235 0.00028 2.12494 A39 2.00526 0.00114 -0.00338 -0.00078 -0.00418 2.00108 A40 2.15271 0.00039 0.00053 0.00332 0.00383 2.15654 A41 1.99820 -0.00113 -0.00429 -0.00863 -0.01298 1.98522 A42 1.90866 0.00013 -0.00082 -0.00097 -0.00173 1.90692 A43 1.90277 0.00074 -0.00165 -0.00033 -0.00207 1.90070 A44 1.86401 0.00064 0.00489 0.01499 0.01990 1.88391 A45 1.90545 -0.00016 0.00101 -0.00690 -0.00602 1.89943 A46 1.88126 -0.00019 0.00130 0.00269 0.00398 1.88524 A47 1.67899 0.00080 -0.00166 0.00058 -0.00109 1.67790 A48 2.13299 0.00008 -0.00040 0.00075 0.00025 2.13324 A49 2.08162 0.00001 -0.00194 -0.00340 -0.00544 2.07618 A50 2.05938 -0.00010 0.00130 0.00059 0.00177 2.06115 A51 2.00213 -0.00043 0.00122 0.00266 0.00387 2.00600 A52 1.94592 0.00024 0.00041 0.00218 0.00258 1.94850 A53 1.88179 0.00020 -0.00150 -0.00105 -0.00254 1.87925 A54 1.86661 -0.00002 0.00188 -0.00295 -0.00109 1.86552 A55 1.89705 0.00007 -0.00166 -0.00078 -0.00243 1.89462 A56 1.86540 -0.00004 -0.00051 -0.00028 -0.00079 1.86462 A57 2.15793 0.00043 -0.00369 -0.00319 -0.00707 2.15086 A58 1.96782 -0.00037 0.00244 0.00231 0.00458 1.97239 A59 2.15668 -0.00005 0.00088 0.00249 0.00319 2.15986 A60 1.86026 -0.00050 0.00010 -0.00151 -0.00141 1.85885 D1 -0.74992 0.00005 0.01204 0.02845 0.04049 -0.70943 D2 -2.94437 0.00011 0.01215 0.03015 0.04231 -2.90206 D3 1.23427 0.00009 0.01256 0.02987 0.04244 1.27671 D4 -2.80411 -0.00006 0.01025 0.02155 0.03178 -2.77233 D5 1.28462 -0.00000 0.01036 0.02325 0.03360 1.31822 D6 -0.81992 -0.00002 0.01077 0.02297 0.03373 -0.78619 D7 0.61247 -0.00016 -0.02649 -0.07184 -0.09833 0.51414 D8 -2.56695 -0.00012 -0.02894 -0.07288 -0.10182 -2.66877 D9 2.74144 -0.00017 -0.02664 -0.07186 -0.09850 2.64294 D10 -0.43798 -0.00013 -0.02909 -0.07290 -0.10200 -0.53997 D11 -1.47743 -0.00026 -0.02718 -0.07585 -0.10303 -1.58045 D12 1.62634 -0.00022 -0.02963 -0.07689 -0.10652 1.51982 D13 -2.82655 -0.00001 0.00697 0.01022 0.01719 -2.80936 D14 -0.73653 -0.00001 0.00687 0.01056 0.01743 -0.71910 D15 1.27266 -0.00001 0.00598 0.00879 0.01477 1.28744 D16 1.35744 -0.00002 0.00606 0.00797 0.01402 1.37147 D17 -2.83572 -0.00003 0.00596 0.00830 0.01426 -2.82146 D18 -0.82653 -0.00003 0.00507 0.00653 0.01160 -0.81492 D19 -0.66854 0.00008 0.00676 0.01272 0.01948 -0.64905 D20 1.42148 0.00007 0.00666 0.01305 0.01972 1.44120 D21 -2.85250 0.00007 0.00578 0.01128 0.01706 -2.83544 D22 -3.10576 -0.00001 0.00231 0.00326 0.00557 -3.10019 D23 -0.00148 0.00006 -0.00011 0.00235 0.00225 0.00076 D24 3.03073 -0.00006 -0.00639 -0.00614 -0.01253 3.01820 D25 0.98562 -0.00005 -0.00608 -0.00493 -0.01101 0.97461 D26 -1.09484 0.00003 -0.00529 -0.00243 -0.00772 -1.10257 D27 0.94700 -0.00003 -0.00658 -0.00636 -0.01294 0.93406 D28 -1.09811 -0.00002 -0.00627 -0.00515 -0.01142 -1.10953 D29 3.10461 0.00006 -0.00548 -0.00265 -0.00813 3.09648 D30 -1.08027 -0.00000 -0.00537 -0.00469 -0.01007 -1.09033 D31 -3.12537 0.00000 -0.00507 -0.00348 -0.00855 -3.13393 D32 1.07735 0.00009 -0.00428 -0.00098 -0.00526 1.07209 D33 -1.36203 0.00016 0.02231 0.05871 0.08102 -1.28100 D34 1.71095 0.00044 0.01844 0.06410 0.08254 1.79350 D35 0.71222 0.00006 0.02109 0.05547 0.07656 0.78878 D36 -2.49798 0.00034 0.01722 0.06086 0.07808 -2.41991 D37 2.77110 0.00006 0.02088 0.05410 0.07498 2.84608 D38 -0.43910 0.00035 0.01700 0.05949 0.07650 -0.36261 D39 3.01414 -0.00039 0.00379 -0.00655 -0.00246 3.01168 D40 0.31791 -0.00102 -0.01800 -0.06798 -0.08627 0.23164 D41 -0.19647 -0.00001 -0.00010 -0.00087 -0.00068 -0.19715 D42 -2.89269 -0.00064 -0.02190 -0.06230 -0.08450 -2.97719 D43 -2.35412 -0.00025 0.00381 -0.01687 -0.01298 -2.36710 D44 1.82972 -0.00062 0.01127 -0.00960 0.00177 1.83148 D45 -0.27857 -0.00037 0.01106 -0.00920 0.00194 -0.27663 D46 0.36650 0.00024 0.02625 0.04252 0.06868 0.43518 D47 -1.73285 -0.00013 0.03371 0.04979 0.08343 -1.64942 D48 2.44205 0.00013 0.03350 0.05019 0.08360 2.52565 D49 -0.38405 0.00015 -0.03820 -0.08044 -0.11862 -0.50267 D50 2.79227 -0.00031 -0.03012 -0.08656 -0.11665 2.67562 D51 1.77012 0.00007 -0.04294 -0.08371 -0.12663 1.64348 D52 -1.33674 -0.00038 -0.03487 -0.08983 -0.12467 -1.46141 D53 -2.43136 0.00029 -0.04269 -0.08275 -0.12550 -2.55686 D54 0.74496 -0.00017 -0.03462 -0.08887 -0.12353 0.62143 D55 -1.05887 0.00006 -0.02560 -0.05444 -0.07999 -1.13886 D56 1.03167 0.00023 -0.02276 -0.04164 -0.06438 0.96729 D57 3.08454 0.00050 -0.02261 -0.03915 -0.06177 3.02278 D58 3.13898 -0.00034 -0.02213 -0.05197 -0.07409 3.06489 D59 -1.05367 -0.00018 -0.01929 -0.03917 -0.05847 -1.11214 D60 0.99920 0.00009 -0.01914 -0.03668 -0.05586 0.94334 D61 1.04029 -0.00038 -0.02530 -0.05649 -0.08177 0.95852 D62 3.13083 -0.00021 -0.02246 -0.04369 -0.06615 3.06468 D63 -1.09949 0.00006 -0.02231 -0.04119 -0.06354 -1.16302 D64 3.00126 0.00024 -0.01342 -0.00273 -0.01611 2.98515 D65 0.00795 0.00027 -0.00476 0.01371 0.00891 0.01686 D66 -0.10497 -0.00018 -0.00522 -0.00883 -0.01402 -0.11899 D67 -3.09828 -0.00016 0.00343 0.00761 0.01100 -3.08728 D68 -0.27841 0.00008 0.05111 0.14533 0.19636 -0.08204 D69 -2.39370 0.00017 0.05132 0.14127 0.19263 -2.20107 D70 1.85992 0.00013 0.04669 0.13357 0.18029 2.04021 D71 -2.22547 0.00008 0.00600 0.01323 0.01926 -2.20621 D72 1.93288 0.00025 0.00229 0.01346 0.01577 1.94865 D73 -0.10956 0.00004 0.00358 0.01321 0.01681 -0.09275 D74 0.76964 0.00007 -0.00278 -0.00334 -0.00614 0.76350 D75 -1.35519 0.00023 -0.00650 -0.00311 -0.00963 -1.36482 D76 2.88555 0.00002 -0.00520 -0.00335 -0.00858 2.87697 D77 2.98345 0.00001 0.02761 0.03921 0.06683 3.05028 D78 -0.19888 0.00022 0.01316 0.08208 0.09523 -0.10366 D79 -1.13225 0.00001 0.03038 0.04159 0.07198 -1.06027 D80 1.96860 0.00022 0.01593 0.08446 0.10038 2.06898 D81 0.87592 -0.00001 0.02994 0.03935 0.06931 0.94523 D82 -2.30641 0.00019 0.01549 0.08222 0.09770 -2.20871 D83 -3.11080 -0.00015 0.00648 -0.02414 -0.01770 -3.12850 D84 -0.00991 0.00007 -0.00800 0.01854 0.01058 0.00067 Item Value Threshold Converged? Maximum Force 0.002908 0.002500 NO RMS Force 0.000425 0.001667 YES Maximum Displacement 0.462957 0.010000 NO RMS Displacement 0.109216 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462013 0.000000 3 C 2.401009 1.529732 0.000000 4 O 2.720579 2.422383 1.211934 0.000000 5 O 3.579729 2.418175 1.351956 2.246295 0.000000 6 C 2.453544 1.541354 2.596468 3.691183 2.833070 7 C 3.830398 2.598553 3.347743 4.549606 3.047790 8 C 4.925035 3.916027 4.723639 5.924003 4.324347 9 O 5.285695 4.500959 5.567064 6.732143 5.372238 10 N 5.811486 4.762418 5.239009 6.422356 4.545868 11 C 7.104762 6.147489 6.667436 7.840503 5.957277 12 C 8.198179 7.090541 7.371474 8.523703 6.434926 13 O 8.156205 6.966093 6.993158 8.086927 5.905428 14 C 7.470784 6.733907 7.228443 8.327638 6.600051 15 S 6.822664 6.416764 7.172230 8.206425 6.877574 16 N 9.402643 8.311656 8.673810 9.840657 7.755280 17 C 10.629054 9.472357 9.686788 10.821190 8.651897 18 C 11.774875 10.700506 10.938032 12.062724 9.924894 19 O 12.842174 11.736138 11.883981 12.982683 10.809152 20 O 11.606861 10.654080 11.028370 12.166731 10.128727 21 H 1.018223 2.038218 2.437078 2.283142 3.768352 22 H 1.017261 2.044639 3.275156 3.629916 4.401575 23 H 2.157513 1.110489 2.095815 2.881264 2.838704 24 H 4.241030 3.239166 1.874139 2.270041 0.977639 25 H 2.522567 2.138720 3.480100 4.453437 3.903608 26 H 2.811243 2.167668 2.754241 3.770284 2.819975 27 H 4.023606 2.813121 3.725834 4.857260 3.599415 28 H 4.275270 2.891814 3.117098 4.306038 2.409836 29 H 5.924178 4.761469 4.939867 6.088662 4.032378 30 H 7.341048 6.428554 7.148071 8.344012 6.559562 31 H 7.405796 6.668299 6.950119 7.984531 6.238966 32 H 8.547454 7.810386 8.308236 9.411687 7.640163 33 H 9.563755 8.559474 9.078833 10.265141 8.271246 34 H 11.081932 9.866265 10.106183 11.250057 9.068793 35 H 10.485446 9.288399 9.332042 10.417819 8.208668 36 H 12.479834 11.561234 11.925967 13.051720 11.025516 37 H 6.138202 5.667027 6.614234 7.704350 6.408987 6 7 8 9 10 6 C 0.000000 7 C 1.541003 0.000000 8 C 2.512340 1.521987 0.000000 9 O 3.107486 2.413300 1.230212 0.000000 10 N 3.373855 2.444053 1.368929 2.278340 0.000000 11 C 4.694266 3.813474 2.469372 2.819274 1.447989 12 C 5.766164 4.689105 3.592217 4.125102 2.408560 13 O 5.798034 4.723698 3.964638 4.775261 2.707197 14 C 5.240854 4.761062 3.466233 3.672449 2.502893 15 S 4.917274 4.885995 3.653528 3.450411 3.312574 16 N 6.955185 5.826827 4.615077 4.885200 3.598451 17 C 8.188694 7.007017 5.921623 6.278982 4.845594 18 C 9.348811 8.276018 7.084104 7.328312 5.975916 19 O 10.424085 9.332395 8.202998 8.499316 7.061191 20 O 9.214969 8.271428 6.939762 7.010707 5.898977 21 H 3.331037 4.610251 5.821165 6.245111 6.663588 22 H 2.779104 4.056792 5.033468 5.165587 6.084277 23 H 2.159553 2.670659 4.089580 4.595620 5.075253 24 H 3.785511 3.992415 5.223640 6.309740 5.306925 25 H 1.095928 2.146701 2.669387 2.805363 3.736855 26 H 1.095395 2.183709 2.785764 3.492534 3.250078 27 H 2.165755 1.096146 2.117499 2.620546 3.234427 28 H 2.183564 1.092866 2.174557 3.284298 2.549780 29 H 3.560594 2.598951 2.077644 3.178340 1.013612 30 H 4.959388 4.019712 2.538296 2.420072 2.065990 31 H 5.266152 4.907671 3.853048 4.326101 2.727170 32 H 6.308805 5.753036 4.389257 4.460771 3.420451 33 H 7.135599 6.067629 4.711622 4.724803 3.868323 34 H 8.639527 7.339789 6.316072 6.623115 5.384461 35 H 8.089568 6.932920 6.013924 6.568854 4.832438 36 H 10.110744 9.211545 7.867504 7.907649 6.820469 37 H 4.148568 3.992326 2.697614 2.198543 2.809927 11 12 13 14 15 11 C 0.000000 12 C 1.538177 0.000000 13 O 2.420138 1.226816 0.000000 14 C 1.542164 2.492126 3.246454 0.000000 15 S 2.846771 4.193831 4.958577 1.851159 0.000000 16 N 2.442605 1.361380 2.281453 3.155346 4.801086 17 C 3.812781 2.459933 2.822011 4.388958 6.120123 18 C 4.761485 3.612199 4.052095 4.918412 6.562836 19 O 5.906995 4.665690 4.906285 6.034471 7.700304 20 O 4.527696 3.766189 4.492796 4.382920 5.811086 21 H 7.999676 9.018236 8.883643 8.383351 7.789897 22 H 7.306781 8.490318 8.575503 7.706002 6.910993 23 H 6.458919 7.329491 7.222496 7.249062 7.020032 24 H 6.674375 7.008861 6.341785 7.271227 7.643305 25 H 4.871747 6.129141 6.361766 5.319834 4.658201 26 H 4.502553 5.567855 5.536289 4.776863 4.450584 27 H 4.472883 5.293732 5.393967 5.566221 5.639853 28 H 3.968517 4.522121 4.279098 4.970893 5.418037 29 H 2.076980 2.435701 2.239265 3.032334 4.074178 30 H 1.095881 2.185729 3.249001 2.161963 2.984918 31 H 2.165086 2.743259 3.095713 1.093862 2.422966 32 H 2.161453 2.657446 3.551119 1.095154 2.436139 33 H 2.544880 2.051457 3.167067 3.096841 4.498070 34 H 4.456612 3.143996 3.464693 5.253546 6.912119 35 H 4.018485 2.510028 2.365060 4.577245 6.401926 36 H 5.438792 4.712414 5.382171 5.139880 6.467178 37 H 2.620097 4.144162 4.965497 2.407179 1.353518 16 17 18 19 20 16 N 0.000000 17 C 1.447729 0.000000 18 C 2.504611 1.522645 0.000000 19 O 3.632435 2.406570 1.207423 0.000000 20 O 2.666072 2.400037 1.353143 2.259272 0.000000 21 H 10.252823 11.433689 12.610983 13.650872 12.497072 22 H 9.617376 10.900738 12.037409 13.142463 11.806360 23 H 8.484303 9.619690 10.924137 11.954732 10.940002 24 H 8.336497 9.124125 10.387979 11.202655 10.669219 25 H 7.208238 8.532950 9.621973 10.748961 9.353250 26 H 6.816416 8.023216 9.090349 10.143047 8.921145 27 H 6.300406 7.462880 8.786100 9.842534 8.810460 28 H 5.740347 6.766106 8.097233 9.074215 8.252193 29 H 3.764184 4.800601 6.008348 6.998046 6.124065 30 H 2.601309 4.044260 4.949315 6.138904 4.593767 31 H 3.612550 4.643018 5.160465 6.169949 4.772648 32 H 2.840774 3.940604 4.173904 5.283318 3.447250 33 H 1.011087 2.120595 2.739721 3.930452 2.456300 34 H 2.115210 1.098044 2.120248 2.711774 3.086291 35 H 2.061978 1.093134 2.138369 2.698225 3.149539 36 H 3.639896 3.228534 1.880817 2.302574 0.977302 37 H 4.785328 6.210231 6.877776 8.065697 6.232842 21 22 23 24 25 21 H 0.000000 22 H 1.646201 0.000000 23 H 2.529349 2.370957 0.000000 24 H 4.240046 5.129358 3.626578 0.000000 25 H 3.519976 2.465623 2.607196 4.846360 0.000000 26 H 3.639710 3.336269 3.052412 3.665869 1.754520 27 H 4.741829 4.052580 2.445329 4.520994 2.491026 28 H 4.904132 4.695217 2.968475 3.252147 3.064544 29 H 6.677264 6.339304 5.088301 4.674871 4.177708 30 H 8.276971 7.394815 6.620435 7.351348 4.940769 31 H 8.252885 7.776650 7.286726 6.803062 5.511524 32 H 9.469032 8.750302 8.290480 8.287272 6.344952 33 H 10.464669 9.685119 8.725922 8.926808 7.236177 34 H 11.871414 11.309762 9.894564 9.545728 8.978582 35 H 11.230889 10.852577 9.472573 8.581605 8.562496 36 H 13.374780 12.681031 11.876405 11.547035 10.228953 37 H 7.140238 6.098864 6.116355 7.270317 3.754576 26 27 28 29 30 26 H 0.000000 27 H 3.079770 0.000000 28 H 2.542100 1.771939 0.000000 29 H 3.347371 3.453517 2.263255 0.000000 30 H 4.956782 4.458007 4.381479 2.887762 0.000000 31 H 4.624002 5.840373 4.937275 2.925251 3.061783 32 H 5.870265 6.491371 5.946113 3.909191 2.523404 33 H 7.035759 6.483569 6.156625 4.268286 2.338609 34 H 8.596811 7.652358 7.091097 5.344122 4.512597 35 H 7.857111 7.463279 6.534773 4.563821 4.494785 36 H 9.776331 9.767452 9.196456 7.041466 5.501922 37 H 3.968962 4.577374 4.702847 3.750758 2.419025 31 32 33 34 35 31 H 0.000000 32 H 1.771133 0.000000 33 H 3.803577 2.608305 0.000000 34 H 5.593010 4.852553 2.624572 0.000000 35 H 4.583413 4.282863 2.960088 1.759514 0.000000 36 H 5.477936 4.135530 3.403716 3.830667 3.891282 37 H 3.160190 3.109151 4.446587 6.834363 6.554641 36 37 36 H 0.000000 37 H 6.992447 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.836359 0.889101 0.007794 2 6 0 4.858231 -0.129994 0.384880 3 6 0 5.112096 -1.339042 -0.517248 4 8 0 6.198874 -1.622714 -0.972471 5 8 0 4.018718 -2.105651 -0.728478 6 6 0 3.438592 0.465636 0.309896 7 6 0 2.366040 -0.310892 1.098138 8 6 0 1.052503 0.457914 1.096264 9 8 0 0.887340 1.474278 1.769425 10 7 0 0.099676 -0.012556 0.233279 11 6 0 -1.254631 0.499555 0.216948 12 6 0 -2.204030 -0.707241 0.125991 13 8 0 -1.868111 -1.753193 -0.420104 14 6 0 -1.549418 1.429088 -0.977764 15 16 0 -0.578316 3.004893 -0.953515 16 7 0 -3.440891 -0.497857 0.654849 17 6 0 -4.521495 -1.447219 0.490763 18 6 0 -5.806898 -0.864301 -0.080544 19 8 0 -6.769269 -1.535994 -0.364344 20 8 0 -5.761060 0.480753 -0.220979 21 1 0 6.735822 0.443468 -0.162956 22 1 0 5.954737 1.552220 0.770079 23 1 0 5.009562 -0.525443 1.411479 24 1 0 4.317662 -2.855384 -1.280122 25 1 0 3.490634 1.478979 0.724006 26 1 0 3.144497 0.575370 -0.739559 27 1 0 2.680082 -0.399919 2.144555 28 1 0 2.240318 -1.318748 0.694683 29 1 0 0.199954 -0.922848 -0.201141 30 1 0 -1.413761 1.056133 1.147461 31 1 0 -1.317057 0.904414 -1.909031 32 1 0 -2.617273 1.672023 -0.983221 33 1 0 -3.658600 0.408290 1.047019 34 1 0 -4.784860 -1.929290 1.441524 35 1 0 -4.170427 -2.237271 -0.178201 36 1 0 -6.628917 0.752244 -0.579080 37 1 0 0.006788 2.795792 0.248958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5867107 0.1033833 0.0939598 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.0113100978 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12720869 A.U. after 13 cycles Convg = 0.4323D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002683450 RMS 0.000558762 Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 6.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00225 0.00350 0.00471 0.00683 Eigenvalues --- 0.00752 0.00897 0.01342 0.01455 0.01609 Eigenvalues --- 0.01796 0.02029 0.02263 0.02324 0.02575 Eigenvalues --- 0.02680 0.03010 0.03383 0.03673 0.03972 Eigenvalues --- 0.03976 0.04263 0.04319 0.04486 0.04601 Eigenvalues --- 0.04719 0.04762 0.05148 0.05299 0.05500 Eigenvalues --- 0.05556 0.05618 0.05908 0.06984 0.07086 Eigenvalues --- 0.07235 0.08706 0.09329 0.10711 0.11583 Eigenvalues --- 0.12640 0.12767 0.13858 0.14226 0.15835 Eigenvalues --- 0.15885 0.15992 0.16007 0.16020 0.16354 Eigenvalues --- 0.16578 0.18348 0.18459 0.18793 0.19365 Eigenvalues --- 0.21554 0.21939 0.22086 0.22198 0.22802 Eigenvalues --- 0.24099 0.24805 0.24907 0.25003 0.25057 Eigenvalues --- 0.25451 0.25600 0.26061 0.26759 0.27270 Eigenvalues --- 0.27580 0.28664 0.31723 0.33125 0.34178 Eigenvalues --- 0.34208 0.34264 0.34312 0.34326 0.34365 Eigenvalues --- 0.34492 0.34617 0.34675 0.34777 0.35522 Eigenvalues --- 0.36682 0.38186 0.38840 0.39458 0.43898 Eigenvalues --- 0.43926 0.46430 0.48613 0.60972 0.61506 Eigenvalues --- 0.63315 0.68547 0.69245 0.76643 0.77372 Eigenvalues --- 0.92128 0.92439 0.93761 0.94078 1.00396 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.15740 -0.15740 Cosine: 0.945 > 0.500 Length: 1.089 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.06706146 RMS(Int)= 0.00175652 Iteration 2 RMS(Cart)= 0.00295459 RMS(Int)= 0.00012132 Iteration 3 RMS(Cart)= 0.00001273 RMS(Int)= 0.00012106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76281 -0.00008 -0.00055 -0.00205 -0.00260 2.76021 R2 1.92416 -0.00020 -0.00005 -0.00054 -0.00059 1.92357 R3 1.92234 -0.00006 -0.00008 -0.00041 -0.00050 1.92185 R4 2.89077 -0.00090 0.00011 -0.00176 -0.00164 2.88913 R5 2.91274 -0.00009 0.00066 0.00125 0.00190 2.91464 R6 2.09852 -0.00011 0.00013 -0.00003 0.00011 2.09863 R7 2.29022 -0.00054 -0.00007 -0.00069 -0.00076 2.28946 R8 2.55483 0.00097 0.00003 0.00237 0.00239 2.55722 R9 1.84747 -0.00099 0.00005 -0.00098 -0.00093 1.84654 R10 2.91207 -0.00009 -0.00005 -0.00012 -0.00017 2.91190 R11 2.07100 -0.00005 -0.00016 -0.00053 -0.00069 2.07031 R12 2.07000 -0.00001 0.00015 0.00047 0.00062 2.07061 R13 2.87614 -0.00030 0.00005 -0.00070 -0.00065 2.87549 R14 2.07142 0.00024 0.00010 0.00064 0.00074 2.07216 R15 2.06522 0.00017 -0.00016 -0.00000 -0.00017 2.06505 R16 2.32476 0.00099 0.00010 0.00170 0.00180 2.32657 R17 2.58690 -0.00268 -0.00070 -0.00578 -0.00648 2.58042 R18 2.73630 0.00165 -0.00029 0.00100 0.00071 2.73702 R19 1.91545 0.00057 -0.00046 -0.00122 -0.00168 1.91377 R20 2.90673 0.00071 -0.00085 0.00018 -0.00067 2.90606 R21 2.91427 0.00135 -0.00047 0.00179 0.00132 2.91559 R22 2.07091 -0.00021 -0.00017 -0.00076 -0.00093 2.06998 R23 2.31835 -0.00026 -0.00004 -0.00018 -0.00022 2.31813 R24 2.57264 0.00073 -0.00005 0.00044 0.00039 2.57303 R25 3.49818 -0.00003 0.00146 0.00381 0.00527 3.50345 R26 2.06710 0.00007 -0.00016 -0.00050 -0.00066 2.06644 R27 2.06954 -0.00039 0.00007 -0.00063 -0.00055 2.06899 R28 2.55778 -0.00038 0.00056 0.00056 0.00112 2.55889 R29 2.73581 -0.00005 -0.00024 -0.00097 -0.00122 2.73459 R30 1.91068 -0.00042 0.00012 -0.00032 -0.00019 1.91048 R31 2.87738 -0.00076 0.00018 -0.00055 -0.00036 2.87702 R32 2.07500 0.00015 -0.00024 -0.00037 -0.00061 2.07439 R33 2.06572 -0.00008 0.00022 0.00048 0.00070 2.06642 R34 2.28170 -0.00014 -0.00000 -0.00026 -0.00026 2.28144 R35 2.55707 0.00103 -0.00033 0.00174 0.00141 2.55847 R36 1.84683 -0.00096 0.00007 -0.00084 -0.00077 1.84606 A1 1.90623 -0.00002 0.00073 0.00261 0.00333 1.90956 A2 1.91661 0.00000 0.00051 0.00196 0.00246 1.91907 A3 1.88405 0.00008 0.00053 0.00272 0.00323 1.88728 A4 1.86272 0.00011 0.00079 0.00295 0.00374 1.86646 A5 1.91165 -0.00000 -0.00021 -0.00093 -0.00113 1.91052 A6 1.97740 0.00007 0.00048 0.00231 0.00278 1.98017 A7 2.01483 -0.00019 -0.00055 -0.00379 -0.00434 2.01049 A8 1.81431 0.00013 -0.00034 0.00118 0.00083 1.81513 A9 1.88399 -0.00011 -0.00015 -0.00154 -0.00169 1.88230 A10 2.15955 0.00098 0.00068 0.00498 0.00566 2.16521 A11 1.98897 -0.00042 -0.00066 -0.00387 -0.00453 1.98444 A12 2.13390 -0.00057 -0.00004 -0.00124 -0.00129 2.13261 A13 1.85013 -0.00025 -0.00014 -0.00167 -0.00181 1.84832 A14 2.00582 0.00002 0.00067 0.00176 0.00243 2.00826 A15 1.87045 -0.00015 -0.00017 -0.00218 -0.00234 1.86811 A16 1.90986 0.00002 -0.00006 0.00001 -0.00006 1.90979 A17 1.88148 0.00003 -0.00021 -0.00087 -0.00108 1.88040 A18 1.93229 0.00003 -0.00006 0.00123 0.00117 1.93347 A19 1.85682 0.00004 -0.00025 -0.00024 -0.00049 1.85632 A20 1.92358 -0.00000 -0.00025 0.00086 0.00060 1.92418 A21 1.90692 -0.00003 -0.00057 -0.00271 -0.00329 1.90363 A22 1.93472 0.00010 0.00069 0.00414 0.00482 1.93954 A23 1.86446 -0.00013 0.00020 -0.00273 -0.00253 1.86193 A24 1.94561 0.00006 0.00035 0.00181 0.00215 1.94776 A25 1.88650 -0.00002 -0.00047 -0.00179 -0.00226 1.88424 A26 2.13237 -0.00042 0.00021 -0.00263 -0.00244 2.12993 A27 2.01295 0.00117 0.00051 0.00408 0.00458 2.01753 A28 2.13583 -0.00072 -0.00071 -0.00082 -0.00154 2.13429 A29 2.13716 -0.00032 0.00203 0.00866 0.00977 2.14693 A30 2.10595 -0.00093 0.00229 0.00189 0.00324 2.10919 A31 1.98812 0.00134 0.00013 0.00691 0.00612 1.99424 A32 1.87599 -0.00062 0.00051 -0.00231 -0.00181 1.87418 A33 1.98307 -0.00043 -0.00033 -0.00213 -0.00247 1.98060 A34 1.88164 0.00030 -0.00019 -0.00137 -0.00157 1.88007 A35 1.88504 0.00135 -0.00197 0.00346 0.00149 1.88653 A36 1.93805 -0.00052 0.00184 0.00063 0.00247 1.94051 A37 1.90066 -0.00011 0.00025 0.00169 0.00194 1.90261 A38 2.12494 -0.00245 0.00004 -0.00557 -0.00552 2.11942 A39 2.00108 0.00246 -0.00066 0.00611 0.00545 2.00653 A40 2.15654 0.00000 0.00060 -0.00049 0.00012 2.15665 A41 1.98522 0.00087 -0.00204 -0.00076 -0.00284 1.98238 A42 1.90692 -0.00046 -0.00027 -0.00033 -0.00061 1.90631 A43 1.90070 0.00077 -0.00033 0.00304 0.00264 1.90334 A44 1.88391 0.00012 0.00313 0.01180 0.01495 1.89886 A45 1.89943 -0.00130 -0.00095 -0.01524 -0.01622 1.88321 A46 1.88524 -0.00005 0.00063 0.00160 0.00226 1.88750 A47 1.67790 0.00085 -0.00017 0.00039 0.00022 1.67812 A48 2.13324 -0.00026 0.00004 -0.00149 -0.00150 2.13174 A49 2.07618 0.00028 -0.00086 -0.00090 -0.00181 2.07437 A50 2.06115 -0.00003 0.00028 0.00056 0.00078 2.06193 A51 2.00600 -0.00059 0.00061 0.00080 0.00141 2.00741 A52 1.94850 0.00008 0.00041 0.00073 0.00113 1.94963 A53 1.87925 0.00030 -0.00040 -0.00114 -0.00154 1.87771 A54 1.86552 0.00033 -0.00017 0.00119 0.00101 1.86653 A55 1.89462 -0.00005 -0.00038 -0.00199 -0.00237 1.89225 A56 1.86462 -0.00007 -0.00012 0.00031 0.00019 1.86481 A57 2.15086 0.00134 -0.00111 0.00128 0.00014 2.15100 A58 1.97239 -0.00071 0.00072 0.00006 0.00075 1.97314 A59 2.15986 -0.00065 0.00050 -0.00150 -0.00103 2.15883 A60 1.85885 -0.00029 -0.00022 -0.00153 -0.00175 1.85710 D1 -0.70943 -0.00008 0.00637 0.01640 0.02277 -0.68666 D2 -2.90206 0.00009 0.00666 0.01971 0.02638 -2.87568 D3 1.27671 0.00018 0.00668 0.02080 0.02749 1.30420 D4 -2.77233 -0.00017 0.00500 0.01039 0.01538 -2.75696 D5 1.31822 -0.00001 0.00529 0.01370 0.01899 1.33721 D6 -0.78619 0.00009 0.00531 0.01479 0.02010 -0.76609 D7 0.51414 0.00003 -0.01548 -0.04624 -0.06171 0.45243 D8 -2.66877 -0.00005 -0.01603 -0.04983 -0.06585 -2.73463 D9 2.64294 -0.00002 -0.01550 -0.04769 -0.06319 2.57974 D10 -0.53997 -0.00010 -0.01605 -0.05128 -0.06734 -0.60731 D11 -1.58045 -0.00016 -0.01622 -0.05081 -0.06703 -1.64748 D12 1.51982 -0.00025 -0.01677 -0.05440 -0.07117 1.44865 D13 -2.80936 0.00006 0.00271 0.01233 0.01504 -2.79432 D14 -0.71910 0.00001 0.00274 0.01077 0.01351 -0.70559 D15 1.28744 -0.00002 0.00233 0.00933 0.01166 1.29909 D16 1.37147 0.00005 0.00221 0.01180 0.01401 1.38547 D17 -2.82146 -0.00000 0.00224 0.01024 0.01248 -2.80898 D18 -0.81492 -0.00003 0.00183 0.00880 0.01063 -0.80430 D19 -0.64905 0.00007 0.00307 0.01360 0.01666 -0.63239 D20 1.44120 0.00002 0.00310 0.01204 0.01514 1.45634 D21 -2.83544 -0.00001 0.00269 0.01060 0.01328 -2.82216 D22 -3.10019 0.00001 0.00088 0.00285 0.00372 -3.09647 D23 0.00076 -0.00003 0.00035 -0.00051 -0.00015 0.00061 D24 3.01820 -0.00023 -0.00197 -0.02744 -0.02941 2.98879 D25 0.97461 -0.00005 -0.00173 -0.02301 -0.02475 0.94986 D26 -1.10257 -0.00008 -0.00122 -0.02162 -0.02283 -1.12540 D27 0.93406 -0.00007 -0.00204 -0.02516 -0.02720 0.90686 D28 -1.10953 0.00010 -0.00180 -0.02073 -0.02253 -1.13206 D29 3.09648 0.00008 -0.00128 -0.01934 -0.02062 3.07586 D30 -1.09033 -0.00016 -0.00158 -0.02503 -0.02662 -1.11695 D31 -3.13393 0.00002 -0.00135 -0.02061 -0.02195 3.12731 D32 1.07209 -0.00001 -0.00083 -0.01922 -0.02004 1.05205 D33 -1.28100 0.00013 0.01275 0.05775 0.07050 -1.21050 D34 1.79350 0.00072 0.01299 0.06814 0.08114 1.87463 D35 0.78878 0.00002 0.01205 0.05337 0.06542 0.85420 D36 -2.41991 0.00060 0.01229 0.06377 0.07606 -2.34385 D37 2.84608 -0.00004 0.01180 0.05055 0.06235 2.90843 D38 -0.36261 0.00054 0.01204 0.06094 0.07298 -0.28962 D39 3.01168 -0.00019 -0.00039 -0.00352 -0.00387 3.00781 D40 0.23164 -0.00076 -0.01358 -0.06356 -0.07718 0.15446 D41 -0.19715 0.00041 -0.00011 0.00682 0.00675 -0.19040 D42 -2.97719 -0.00016 -0.01330 -0.05322 -0.06656 -3.04375 D43 -2.36710 0.00036 -0.00204 -0.01566 -0.01775 -2.38486 D44 1.83148 -0.00064 0.00028 -0.01712 -0.01689 1.81460 D45 -0.27663 -0.00044 0.00030 -0.01694 -0.01668 -0.29331 D46 0.43518 0.00049 0.01081 0.03969 0.05056 0.48573 D47 -1.64942 -0.00051 0.01313 0.03824 0.05142 -1.59800 D48 2.52565 -0.00031 0.01316 0.03842 0.05163 2.57728 D49 -0.50267 0.00035 -0.01867 -0.02374 -0.04240 -0.54507 D50 2.67562 -0.00006 -0.01836 -0.02537 -0.04373 2.63189 D51 1.64348 0.00026 -0.01993 -0.02564 -0.04558 1.59791 D52 -1.46141 -0.00015 -0.01962 -0.02728 -0.04690 -1.50831 D53 -2.55686 0.00066 -0.01975 -0.02104 -0.04080 -2.59766 D54 0.62143 0.00025 -0.01944 -0.02268 -0.04212 0.57931 D55 -1.13886 -0.00044 -0.01259 -0.05978 -0.07236 -1.21123 D56 0.96729 -0.00004 -0.01013 -0.04541 -0.05555 0.91175 D57 3.02278 0.00009 -0.00972 -0.04192 -0.05165 2.97113 D58 3.06489 -0.00031 -0.01166 -0.05793 -0.06959 2.99530 D59 -1.11214 0.00009 -0.00920 -0.04356 -0.05277 -1.16491 D60 0.94334 0.00021 -0.00879 -0.04007 -0.04887 0.89447 D61 0.95852 -0.00042 -0.01287 -0.06172 -0.07459 0.88393 D62 3.06468 -0.00002 -0.01041 -0.04736 -0.05777 3.00691 D63 -1.16302 0.00011 -0.01000 -0.04387 -0.05387 -1.21689 D64 2.98515 0.00022 -0.00254 0.00150 -0.00102 2.98413 D65 0.01686 0.00031 0.00140 0.01390 0.01529 0.03215 D66 -0.11899 -0.00014 -0.00221 -0.00005 -0.00225 -0.12124 D67 -3.08728 -0.00005 0.00173 0.01234 0.01406 -3.07322 D68 -0.08204 -0.00014 0.03091 0.12831 0.15918 0.07714 D69 -2.20107 -0.00020 0.03032 0.12080 0.15108 -2.04998 D70 2.04021 0.00049 0.02838 0.12063 0.14909 2.18930 D71 -2.20621 0.00032 0.00303 0.02331 0.02635 -2.17986 D72 1.94865 0.00024 0.00248 0.02053 0.02302 1.97167 D73 -0.09275 0.00009 0.00265 0.02044 0.02310 -0.06965 D74 0.76350 0.00025 -0.00097 0.01088 0.00991 0.77341 D75 -1.36482 0.00018 -0.00152 0.00810 0.00658 -1.35824 D76 2.87697 0.00003 -0.00135 0.00801 0.00666 2.88362 D77 3.05028 0.00050 0.01052 0.04203 0.05255 3.10283 D78 -0.10366 -0.00027 0.01499 0.02850 0.04349 -0.06017 D79 -1.06027 0.00047 0.01133 0.04444 0.05578 -1.00449 D80 2.06898 -0.00030 0.01580 0.03092 0.04672 2.11569 D81 0.94523 0.00054 0.01091 0.04444 0.05535 1.00058 D82 -2.20871 -0.00023 0.01538 0.03091 0.04629 -2.16242 D83 -3.12850 0.00038 -0.00279 0.00472 0.00192 -3.12658 D84 0.00067 -0.00038 0.00167 -0.00886 -0.00718 -0.00650 Item Value Threshold Converged? Maximum Force 0.002683 0.002500 NO RMS Force 0.000559 0.001667 YES Maximum Displacement 0.226611 0.010000 NO RMS Displacement 0.067668 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460639 0.000000 3 C 2.402544 1.528862 0.000000 4 O 2.714670 2.424840 1.211532 0.000000 5 O 3.592973 2.414915 1.353223 2.246281 0.000000 6 C 2.452292 1.542361 2.593024 3.678057 2.844669 7 C 3.827830 2.601341 3.354083 4.557650 3.049966 8 C 4.915920 3.916126 4.735541 5.929371 4.353863 9 O 5.225899 4.465936 5.546856 6.701978 5.379069 10 N 5.859235 4.804694 5.298900 6.475014 4.626875 11 C 7.148040 6.186158 6.727477 7.892260 6.044564 12 C 8.250252 7.134955 7.449615 8.600911 6.539908 13 O 8.233490 7.032505 7.095714 8.191754 6.032164 14 C 7.535093 6.781477 7.284662 8.368452 6.684000 15 S 6.957603 6.534861 7.293556 8.308677 7.025230 16 N 9.431316 8.333846 8.735044 9.903162 7.845043 17 C 10.664246 9.497938 9.757019 10.897385 8.748978 18 C 11.824223 10.735946 11.016579 12.145380 10.031929 19 O 12.911389 11.788073 11.986614 13.094144 10.940328 20 O 11.643411 10.677914 11.085059 12.220734 10.215004 21 H 1.017911 2.039068 2.434366 2.276915 3.771437 22 H 1.016997 2.044907 3.274368 3.627408 4.405761 23 H 2.158261 1.110545 2.095757 2.909451 2.802407 24 H 4.251733 3.235540 1.873656 2.267959 0.977147 25 H 2.514003 2.137564 3.474372 4.437154 3.913208 26 H 2.815881 2.168750 2.745804 3.735839 2.851630 27 H 4.008767 2.803016 3.717939 4.863255 3.567738 28 H 4.288520 2.909075 3.141131 4.333949 2.421631 29 H 5.976900 4.807559 5.007594 6.150872 4.122526 30 H 7.351313 6.446013 7.189353 8.377175 6.630270 31 H 7.446028 6.684136 6.975439 7.993923 6.295190 32 H 8.615799 7.859999 8.361586 9.449259 7.717232 33 H 9.577960 8.570924 9.127355 10.312106 8.350785 34 H 11.093345 9.874113 10.161969 11.314546 9.150101 35 H 10.537892 9.325828 9.415038 10.509422 8.315695 36 H 12.526660 11.592583 11.990703 13.113824 11.120248 37 H 6.112211 5.641643 6.583412 7.652050 6.407688 6 7 8 9 10 6 C 0.000000 7 C 1.540913 0.000000 8 C 2.512507 1.521644 0.000000 9 O 3.073857 2.412192 1.231166 0.000000 10 N 3.415708 2.444440 1.365500 2.275150 0.000000 11 C 4.732332 3.816951 2.473310 2.825629 1.448367 12 C 5.807909 4.689930 3.597255 4.136533 2.406967 13 O 5.854021 4.735928 3.977527 4.793264 2.710227 14 C 5.282588 4.758446 3.460534 3.666762 2.501778 15 S 5.025559 4.944032 3.683141 3.443207 3.354433 16 N 6.980878 5.812242 4.610127 4.889719 3.590390 17 C 8.216409 6.990760 5.916727 6.284835 4.836966 18 C 9.383898 8.262575 7.078667 7.331029 5.968192 19 O 10.473807 9.327260 8.204389 8.504175 7.065246 20 O 9.238240 8.251679 6.926388 7.008406 5.878448 21 H 3.328648 4.612216 5.815986 6.192501 6.712307 22 H 2.788390 4.057249 5.024156 5.106344 6.124441 23 H 2.159197 2.667259 4.079169 4.564129 5.086399 24 H 3.790733 3.995566 5.253090 6.317493 5.388620 25 H 1.095563 2.145548 2.656551 2.748926 3.763285 26 H 1.095721 2.184724 2.799696 3.466303 3.327702 27 H 2.163546 1.096541 2.115575 2.636270 3.211471 28 H 2.186886 1.092777 2.175715 3.290269 2.543605 29 H 3.597741 2.596888 2.075655 3.178723 1.012723 30 H 4.980704 4.026298 2.547830 2.435297 2.064804 31 H 5.270152 4.862549 3.808448 4.281574 2.702090 32 H 6.355459 5.757320 4.398807 4.486253 3.418000 33 H 7.153876 6.050973 4.704306 4.725752 3.859802 34 H 8.655258 7.319997 6.313305 6.635438 5.375665 35 H 8.124028 6.916983 6.007767 6.572526 4.822848 36 H 10.140279 9.194904 7.856024 7.905161 6.803824 37 H 4.122027 3.960324 2.664589 2.165677 2.787364 11 12 13 14 15 11 C 0.000000 12 C 1.537821 0.000000 13 O 2.416047 1.226699 0.000000 14 C 1.542863 2.493753 3.222947 0.000000 15 S 2.847140 4.191351 4.960222 1.853947 0.000000 16 N 2.446708 1.361589 2.281608 3.188238 4.793360 17 C 3.814502 2.458529 2.820278 4.415276 6.111011 18 C 4.758843 3.602520 4.035412 4.944881 6.543500 19 O 5.913768 4.668119 4.908905 6.075103 7.695672 20 O 4.509929 3.738230 4.448988 4.388191 5.762084 21 H 8.044405 9.074433 8.966639 8.444738 7.921737 22 H 7.341252 8.524725 8.634295 7.771433 7.050777 23 H 6.466206 7.332120 7.247408 7.268953 7.115290 24 H 6.766074 7.127376 6.484735 7.353400 7.785033 25 H 4.893519 6.150191 6.397228 5.356389 4.760979 26 H 4.577788 5.655238 5.633335 4.850189 4.586347 27 H 4.454525 5.258806 5.371282 5.554669 5.693989 28 H 3.967898 4.525257 4.293019 4.950296 5.459958 29 H 2.080574 2.451599 2.260302 3.012074 4.103340 30 H 1.095388 2.186817 3.254308 2.163648 2.950389 31 H 2.164993 2.770837 3.087850 1.093511 2.437071 32 H 2.163804 2.639691 3.494324 1.094862 2.425612 33 H 2.550031 2.050500 3.166084 3.142758 4.480642 34 H 4.464108 3.151216 3.477035 5.284062 6.902858 35 H 4.016242 2.505403 2.357605 4.591484 6.401009 36 H 5.423431 4.687149 5.340142 5.149569 6.419443 37 H 2.619275 4.145395 4.949128 2.410095 1.354108 16 17 18 19 20 16 N 0.000000 17 C 1.447085 0.000000 18 C 2.505032 1.522452 0.000000 19 O 3.633738 2.406365 1.207284 0.000000 20 O 2.666452 2.401071 1.353887 2.259196 0.000000 21 H 10.285761 11.474366 12.665504 13.727265 12.536496 22 H 9.623642 10.909263 12.061475 13.180734 11.825853 23 H 8.458488 9.591644 10.905430 11.945424 10.918807 24 H 8.444094 9.244472 10.517467 11.361902 10.770936 25 H 7.211417 8.537181 9.634871 10.773255 9.359287 26 H 6.895476 8.107658 9.182777 10.256582 8.993010 27 H 6.242499 7.397846 8.727216 9.784241 8.758078 28 H 5.732093 6.757405 8.087435 9.076126 8.229753 29 H 3.775665 4.812713 6.015966 7.022159 6.109821 30 H 2.597793 4.041450 4.939140 6.130431 4.576227 31 H 3.683988 4.717857 5.247017 6.280826 4.830435 32 H 2.874353 3.956513 4.188105 5.305186 3.448568 33 H 1.010985 2.120405 2.744285 3.927681 2.475480 34 H 2.115188 1.097721 2.120609 2.693599 3.104767 35 H 2.060568 1.093502 2.136721 2.713784 3.133820 36 H 3.640221 3.228116 1.879987 2.300472 0.976894 37 H 4.809573 6.232051 6.906117 8.100317 6.257883 21 22 23 24 25 21 H 0.000000 22 H 1.647666 0.000000 23 H 2.542860 2.368436 0.000000 24 H 4.240768 5.131565 3.599187 0.000000 25 H 3.513649 2.473665 2.611129 4.850310 0.000000 26 H 3.634003 3.354389 3.051063 3.682761 1.754166 27 H 4.734710 4.039618 2.427619 4.495780 2.496062 28 H 4.922390 4.708386 2.979365 3.265927 3.065464 29 H 6.732192 6.382924 5.104215 4.767546 4.199120 30 H 8.290584 7.395011 6.612887 7.427978 4.941527 31 H 8.289440 7.818207 7.273383 6.859073 5.512545 32 H 9.533180 8.823044 8.313074 8.361139 6.392144 33 H 10.482420 9.678047 8.692024 9.022163 7.231649 34 H 11.888592 11.290973 9.847610 9.652753 8.968899 35 H 11.289645 10.878302 9.454828 8.713905 8.574807 36 H 13.424638 12.710506 11.861030 11.657810 10.241484 37 H 7.110559 6.090591 6.089987 7.261310 3.731303 26 27 28 29 30 26 H 0.000000 27 H 3.079165 0.000000 28 H 2.540050 1.770736 0.000000 29 H 3.414496 3.430155 2.254586 0.000000 30 H 5.010081 4.446613 4.391944 2.898261 0.000000 31 H 4.660253 5.788068 4.872255 2.876487 3.060130 32 H 5.944602 6.488696 5.926397 3.881425 2.548569 33 H 7.106603 6.426794 6.146910 4.277445 2.330210 34 H 8.669846 7.579362 7.084444 5.360494 4.519358 35 H 7.947783 7.398076 6.523916 4.573345 4.490383 36 H 9.855758 9.717642 9.176211 7.030107 5.483520 37 H 3.945676 4.564285 4.655429 3.708723 2.430823 31 32 33 34 35 31 H 0.000000 32 H 1.772067 0.000000 33 H 3.883272 2.679326 0.000000 34 H 5.663755 4.881980 2.622903 0.000000 35 H 4.646470 4.271783 2.959750 1.759672 0.000000 36 H 5.544781 4.139035 3.418979 3.842865 3.878169 37 H 3.114181 3.158996 4.485052 6.861912 6.563167 36 37 36 H 0.000000 37 H 7.022223 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.867738 0.893405 0.157400 2 6 0 4.879133 -0.146153 0.432070 3 6 0 5.176121 -1.305776 -0.518978 4 8 0 6.268545 -1.533684 -0.990653 5 8 0 4.109239 -2.104906 -0.752146 6 6 0 3.461217 0.449956 0.317850 7 6 0 2.355414 -0.355406 1.027078 8 6 0 1.052471 0.430542 1.032172 9 8 0 0.907783 1.450708 1.706039 10 7 0 0.081943 -0.030816 0.189665 11 6 0 -1.268953 0.491457 0.180969 12 6 0 -2.225051 -0.709100 0.083851 13 8 0 -1.906650 -1.734068 -0.510163 14 6 0 -1.557182 1.430885 -1.008496 15 16 0 -0.660558 3.050519 -0.908649 16 7 0 -3.443022 -0.522133 0.663086 17 6 0 -4.526139 -1.467899 0.500479 18 6 0 -5.821597 -0.876745 -0.038209 19 8 0 -6.805613 -1.537570 -0.267465 20 8 0 -5.762094 0.465270 -0.206919 21 1 0 6.772962 0.461771 -0.016968 22 1 0 5.959528 1.506738 0.963426 23 1 0 4.979133 -0.595286 1.442807 24 1 0 4.433198 -2.821544 -1.332058 25 1 0 3.493885 1.445491 0.774031 26 1 0 3.214130 0.602564 -0.738685 27 1 0 2.637390 -0.504110 2.076258 28 1 0 2.229699 -1.339639 0.569213 29 1 0 0.188949 -0.916041 -0.290473 30 1 0 -1.419336 1.042631 1.115564 31 1 0 -1.276939 0.929807 -1.939168 32 1 0 -2.630819 1.642300 -1.044972 33 1 0 -3.651217 0.373659 1.082968 34 1 0 -4.772071 -1.969859 1.445225 35 1 0 -4.186369 -2.243544 -0.191386 36 1 0 -6.638630 0.740738 -0.538769 37 1 0 0.046542 2.756263 0.208058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5898460 0.1022081 0.0928424 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1685.8475251168 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12758181 A.U. after 12 cycles Convg = 0.7055D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001911503 RMS 0.000410717 Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00227 0.00356 0.00463 0.00639 Eigenvalues --- 0.00751 0.00876 0.01123 0.01432 0.01653 Eigenvalues --- 0.01793 0.02034 0.02261 0.02302 0.02569 Eigenvalues --- 0.02678 0.02990 0.03388 0.03690 0.03972 Eigenvalues --- 0.03977 0.04263 0.04296 0.04464 0.04608 Eigenvalues --- 0.04704 0.04770 0.05174 0.05320 0.05492 Eigenvalues --- 0.05583 0.05614 0.05924 0.06976 0.07039 Eigenvalues --- 0.07230 0.08731 0.09341 0.10723 0.11432 Eigenvalues --- 0.12658 0.12793 0.13855 0.13994 0.15836 Eigenvalues --- 0.15883 0.15995 0.16011 0.16020 0.16301 Eigenvalues --- 0.16460 0.18235 0.18444 0.18659 0.19171 Eigenvalues --- 0.21457 0.21869 0.22083 0.22186 0.22813 Eigenvalues --- 0.24169 0.24727 0.24895 0.24998 0.25054 Eigenvalues --- 0.25400 0.25615 0.26012 0.26371 0.26912 Eigenvalues --- 0.27531 0.28710 0.29904 0.33133 0.34176 Eigenvalues --- 0.34213 0.34260 0.34312 0.34327 0.34333 Eigenvalues --- 0.34494 0.34589 0.34650 0.34762 0.35532 Eigenvalues --- 0.36577 0.38076 0.38787 0.39099 0.43898 Eigenvalues --- 0.43918 0.46416 0.47784 0.60949 0.61507 Eigenvalues --- 0.63145 0.67870 0.68994 0.76589 0.76798 Eigenvalues --- 0.92121 0.92452 0.93640 0.94046 1.00514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.447 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.78160 -0.78160 Cosine: 0.691 > 0.500 Length: 1.571 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.07267230 RMS(Int)= 0.00309458 Iteration 2 RMS(Cart)= 0.00480996 RMS(Int)= 0.00021040 Iteration 3 RMS(Cart)= 0.00004582 RMS(Int)= 0.00020782 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76021 0.00005 -0.00203 -0.00054 -0.00257 2.75764 R2 1.92357 -0.00011 -0.00046 -0.00042 -0.00088 1.92269 R3 1.92185 -0.00005 -0.00039 -0.00034 -0.00073 1.92112 R4 2.88913 -0.00087 -0.00129 -0.00352 -0.00480 2.88433 R5 2.91464 -0.00002 0.00149 0.00130 0.00279 2.91743 R6 2.09863 -0.00016 0.00008 -0.00065 -0.00057 2.09806 R7 2.28946 -0.00016 -0.00059 -0.00078 -0.00137 2.28809 R8 2.55722 0.00058 0.00187 0.00345 0.00532 2.56254 R9 1.84654 -0.00060 -0.00073 -0.00192 -0.00264 1.84390 R10 2.91190 -0.00040 -0.00013 -0.00182 -0.00195 2.90995 R11 2.07031 0.00002 -0.00054 -0.00021 -0.00075 2.06956 R12 2.07061 -0.00007 0.00048 -0.00004 0.00044 2.07105 R13 2.87549 0.00006 -0.00051 -0.00006 -0.00056 2.87493 R14 2.07216 0.00026 0.00058 0.00111 0.00169 2.07386 R15 2.06505 0.00019 -0.00013 0.00029 0.00016 2.06521 R16 2.32657 0.00066 0.00141 0.00186 0.00327 2.32984 R17 2.58042 -0.00107 -0.00506 -0.00514 -0.01021 2.57021 R18 2.73702 0.00191 0.00056 0.00332 0.00388 2.74089 R19 1.91377 0.00100 -0.00131 0.00066 -0.00066 1.91311 R20 2.90606 0.00049 -0.00053 0.00230 0.00177 2.90783 R21 2.91559 0.00078 0.00103 0.00216 0.00320 2.91878 R22 2.06998 -0.00010 -0.00073 0.00004 -0.00069 2.06930 R23 2.31813 0.00012 -0.00017 0.00068 0.00050 2.31863 R24 2.57303 0.00054 0.00031 -0.00010 0.00021 2.57324 R25 3.50345 -0.00070 0.00412 -0.00346 0.00065 3.50411 R26 2.06644 0.00015 -0.00052 0.00018 -0.00034 2.06610 R27 2.06899 -0.00023 -0.00043 -0.00057 -0.00100 2.06798 R28 2.55889 -0.00049 0.00087 -0.00189 -0.00102 2.55787 R29 2.73459 0.00017 -0.00095 -0.00089 -0.00184 2.73276 R30 1.91048 -0.00027 -0.00015 -0.00095 -0.00110 1.90938 R31 2.87702 -0.00059 -0.00029 -0.00232 -0.00260 2.87442 R32 2.07439 0.00006 -0.00048 0.00004 -0.00044 2.07395 R33 2.06642 -0.00007 0.00054 -0.00001 0.00054 2.06696 R34 2.28144 0.00019 -0.00021 -0.00034 -0.00055 2.28089 R35 2.55847 0.00051 0.00110 0.00377 0.00487 2.56334 R36 1.84606 -0.00057 -0.00060 -0.00188 -0.00248 1.84358 A1 1.90956 -0.00007 0.00260 0.00148 0.00407 1.91363 A2 1.91907 -0.00007 0.00192 0.00013 0.00203 1.92110 A3 1.88728 0.00010 0.00252 0.00198 0.00447 1.89175 A4 1.86646 0.00019 0.00292 0.00176 0.00467 1.87113 A5 1.91052 0.00015 -0.00088 0.00083 -0.00004 1.91047 A6 1.98017 -0.00003 0.00217 0.00125 0.00341 1.98358 A7 2.01049 -0.00044 -0.00339 -0.00464 -0.00803 2.00246 A8 1.81513 0.00016 0.00065 0.00240 0.00301 1.81814 A9 1.88230 -0.00004 -0.00132 -0.00158 -0.00290 1.87940 A10 2.16521 0.00073 0.00442 0.00537 0.00977 2.17498 A11 1.98444 -0.00050 -0.00354 -0.00274 -0.00630 1.97814 A12 2.13261 -0.00023 -0.00101 -0.00203 -0.00306 2.12954 A13 1.84832 -0.00001 -0.00141 -0.00089 -0.00230 1.84602 A14 2.00826 -0.00013 0.00190 0.00009 0.00199 2.01025 A15 1.86811 0.00001 -0.00183 0.00103 -0.00080 1.86731 A16 1.90979 0.00003 -0.00005 -0.00157 -0.00162 1.90817 A17 1.88040 0.00008 -0.00084 0.00004 -0.00080 1.87960 A18 1.93347 -0.00001 0.00092 -0.00062 0.00029 1.93376 A19 1.85632 0.00003 -0.00039 0.00124 0.00086 1.85718 A20 1.92418 0.00014 0.00047 0.00311 0.00355 1.92772 A21 1.90363 0.00006 -0.00257 -0.00010 -0.00267 1.90097 A22 1.93954 -0.00012 0.00377 -0.00015 0.00359 1.94314 A23 1.86193 -0.00013 -0.00198 -0.00189 -0.00386 1.85806 A24 1.94776 0.00007 0.00168 0.00147 0.00311 1.95088 A25 1.88424 -0.00002 -0.00176 -0.00267 -0.00442 1.87982 A26 2.12993 -0.00045 -0.00191 -0.00370 -0.00585 2.12408 A27 2.01753 0.00039 0.00358 0.00217 0.00550 2.02302 A28 2.13429 0.00009 -0.00120 0.00312 0.00166 2.13595 A29 2.14693 0.00022 0.00764 0.00673 0.01285 2.15979 A30 2.10919 -0.00096 0.00253 -0.00614 -0.00520 2.10398 A31 1.99424 0.00075 0.00478 0.00526 0.00855 2.00279 A32 1.87418 -0.00069 -0.00142 -0.00534 -0.00675 1.86743 A33 1.98060 -0.00022 -0.00193 -0.00188 -0.00379 1.97681 A34 1.88007 0.00040 -0.00122 0.00251 0.00128 1.88135 A35 1.88653 0.00095 0.00116 0.00637 0.00751 1.89404 A36 1.94051 -0.00032 0.00193 -0.00355 -0.00166 1.93886 A37 1.90261 -0.00015 0.00152 0.00159 0.00310 1.90571 A38 2.11942 -0.00133 -0.00432 -0.00435 -0.00869 2.11073 A39 2.00653 0.00110 0.00426 0.00482 0.00906 2.01559 A40 2.15665 0.00023 0.00009 -0.00014 -0.00007 2.15658 A41 1.98238 0.00109 -0.00222 0.00654 0.00425 1.98663 A42 1.90631 -0.00066 -0.00048 -0.00251 -0.00308 1.90323 A43 1.90334 0.00074 0.00207 0.00841 0.01041 1.91376 A44 1.89886 0.00008 0.01168 0.00643 0.01810 1.91696 A45 1.88321 -0.00121 -0.01268 -0.01703 -0.02967 1.85354 A46 1.88750 -0.00008 0.00177 -0.00238 -0.00052 1.88699 A47 1.67812 0.00070 0.00017 0.00308 0.00325 1.68137 A48 2.13174 -0.00022 -0.00117 -0.00208 -0.00336 2.12839 A49 2.07437 0.00022 -0.00141 0.00094 -0.00058 2.07379 A50 2.06193 -0.00003 0.00061 -0.00047 0.00003 2.06196 A51 2.00741 -0.00048 0.00110 -0.00135 -0.00025 2.00715 A52 1.94963 0.00012 0.00089 0.00025 0.00114 1.95077 A53 1.87771 0.00011 -0.00121 -0.00067 -0.00188 1.87583 A54 1.86653 0.00017 0.00079 0.00051 0.00129 1.86783 A55 1.89225 0.00013 -0.00185 0.00060 -0.00126 1.89099 A56 1.86481 -0.00004 0.00015 0.00085 0.00100 1.86580 A57 2.15100 0.00113 0.00011 0.00557 0.00566 2.15666 A58 1.97314 -0.00073 0.00059 -0.00303 -0.00245 1.97069 A59 2.15883 -0.00040 -0.00081 -0.00253 -0.00336 2.15547 A60 1.85710 -0.00018 -0.00137 -0.00264 -0.00401 1.85309 D1 -0.68666 -0.00018 0.01780 0.00206 0.01986 -0.66680 D2 -2.87568 0.00015 0.02062 0.00612 0.02675 -2.84893 D3 1.30420 0.00012 0.02149 0.00671 0.02821 1.33242 D4 -2.75696 -0.00021 0.01202 -0.00134 0.01067 -2.74629 D5 1.33721 0.00012 0.01484 0.00272 0.01755 1.35476 D6 -0.76609 0.00008 0.01571 0.00331 0.01902 -0.74707 D7 0.45243 -0.00003 -0.04823 -0.02401 -0.07224 0.38019 D8 -2.73463 0.00001 -0.05147 -0.00946 -0.06091 -2.79554 D9 2.57974 0.00001 -0.04939 -0.02467 -0.07407 2.50567 D10 -0.60731 0.00005 -0.05263 -0.01012 -0.06274 -0.67005 D11 -1.64748 -0.00016 -0.05239 -0.02747 -0.07988 -1.72736 D12 1.44865 -0.00012 -0.05563 -0.01292 -0.06855 1.38011 D13 -2.79432 -0.00009 0.01175 -0.02241 -0.01065 -2.80497 D14 -0.70559 -0.00006 0.01056 -0.02156 -0.01100 -0.71659 D15 1.29909 -0.00001 0.00911 -0.02035 -0.01123 1.28787 D16 1.38547 -0.00015 0.01095 -0.02213 -0.01118 1.37429 D17 -2.80898 -0.00012 0.00976 -0.02129 -0.01153 -2.82051 D18 -0.80430 -0.00006 0.00831 -0.02007 -0.01176 -0.81605 D19 -0.63239 -0.00006 0.01302 -0.02136 -0.00835 -0.64074 D20 1.45634 -0.00003 0.01183 -0.02052 -0.00869 1.44765 D21 -2.82216 0.00003 0.01038 -0.01930 -0.00892 -2.83108 D22 -3.09647 -0.00006 0.00291 -0.00784 -0.00491 -3.10138 D23 0.00061 0.00001 -0.00012 0.00662 0.00647 0.00709 D24 2.98879 -0.00003 -0.02299 0.00734 -0.01566 2.97313 D25 0.94986 0.00001 -0.01934 0.00790 -0.01144 0.93842 D26 -1.12540 0.00007 -0.01785 0.01135 -0.00649 -1.13189 D27 0.90686 -0.00002 -0.02126 0.00594 -0.01532 0.89154 D28 -1.13206 0.00002 -0.01761 0.00650 -0.01111 -1.14317 D29 3.07586 0.00008 -0.01612 0.00995 -0.00615 3.06971 D30 -1.11695 -0.00010 -0.02081 0.00476 -0.01605 -1.13300 D31 3.12731 -0.00006 -0.01716 0.00533 -0.01183 3.11547 D32 1.05205 0.00000 -0.01566 0.00878 -0.00688 1.04517 D33 -1.21050 0.00003 0.05511 0.03970 0.09485 -1.11565 D34 1.87463 0.00059 0.06342 0.07087 0.13426 2.00889 D35 0.85420 0.00010 0.05114 0.04015 0.09133 0.94553 D36 -2.34385 0.00066 0.05945 0.07133 0.13074 -2.21311 D37 2.90843 0.00003 0.04873 0.03659 0.08535 2.99378 D38 -0.28962 0.00060 0.05704 0.06776 0.12476 -0.16486 D39 3.00781 -0.00008 -0.00303 -0.00996 -0.01321 2.99460 D40 0.15446 -0.00029 -0.06033 -0.03590 -0.09612 0.05834 D41 -0.19040 0.00046 0.00528 0.02106 0.02623 -0.16417 D42 -3.04375 0.00026 -0.05202 -0.00488 -0.05668 -3.10043 D43 -2.38486 0.00010 -0.01388 -0.03988 -0.05395 -2.43881 D44 1.81460 -0.00049 -0.01320 -0.04308 -0.05649 1.75811 D45 -0.29331 -0.00044 -0.01304 -0.04565 -0.05889 -0.35220 D46 0.48573 0.00004 0.03951 -0.01725 0.02247 0.50821 D47 -1.59800 -0.00055 0.04019 -0.02045 0.01994 -1.57806 D48 2.57728 -0.00050 0.04035 -0.02302 0.01753 2.59481 D49 -0.54507 0.00044 -0.03314 0.03964 0.00650 -0.53858 D50 2.63189 0.00014 -0.03418 0.02994 -0.00421 2.62768 D51 1.59791 0.00032 -0.03562 0.03794 0.00230 1.60021 D52 -1.50831 0.00002 -0.03666 0.02824 -0.00841 -1.51672 D53 -2.59766 0.00055 -0.03189 0.04180 0.00989 -2.58776 D54 0.57931 0.00025 -0.03292 0.03210 -0.00082 0.57849 D55 -1.21123 -0.00056 -0.05656 -0.06303 -0.11960 -1.33082 D56 0.91175 -0.00020 -0.04342 -0.05216 -0.09558 0.81617 D57 2.97113 -0.00025 -0.04037 -0.05160 -0.09195 2.87918 D58 2.99530 -0.00021 -0.05439 -0.05951 -0.11389 2.88141 D59 -1.16491 0.00015 -0.04125 -0.04864 -0.08987 -1.25479 D60 0.89447 0.00010 -0.03820 -0.04808 -0.08625 0.80822 D61 0.88393 -0.00031 -0.05830 -0.05995 -0.11827 0.76567 D62 3.00691 0.00005 -0.04516 -0.04908 -0.09425 2.91266 D63 -1.21689 0.00000 -0.04211 -0.04852 -0.09062 -1.30752 D64 2.98413 0.00004 -0.00080 0.00681 0.00605 2.99018 D65 0.03215 0.00018 0.01195 0.01687 0.02882 0.06097 D66 -0.12124 -0.00022 -0.00176 -0.00303 -0.00479 -0.12603 D67 -3.07322 -0.00009 0.01099 0.00702 0.01798 -3.05524 D68 0.07714 -0.00033 0.12442 0.07802 0.20245 0.27958 D69 -2.04998 -0.00027 0.11809 0.07217 0.19010 -1.85988 D70 2.18930 0.00045 0.11653 0.08086 0.19754 2.38684 D71 -2.17986 0.00027 0.02060 0.02970 0.05029 -2.12957 D72 1.97167 0.00031 0.01799 0.02985 0.04784 2.01951 D73 -0.06965 0.00021 0.01805 0.02909 0.04714 -0.02251 D74 0.77341 0.00016 0.00775 0.01986 0.02761 0.80102 D75 -1.35824 0.00020 0.00514 0.02001 0.02515 -1.33309 D76 2.88362 0.00011 0.00520 0.01925 0.02445 2.90808 D77 3.10283 0.00011 0.04107 0.01471 0.05579 -3.12457 D78 -0.06017 0.00002 0.03399 0.01526 0.04925 -0.01093 D79 -1.00449 0.00007 0.04360 0.01450 0.05810 -0.94639 D80 2.11569 -0.00002 0.03651 0.01505 0.05156 2.16725 D81 1.00058 0.00018 0.04326 0.01603 0.05930 1.05988 D82 -2.16242 0.00010 0.03618 0.01658 0.05276 -2.10966 D83 -3.12658 0.00005 0.00150 -0.00045 0.00104 -3.12554 D84 -0.00650 -0.00002 -0.00561 0.00022 -0.00538 -0.01188 Item Value Threshold Converged? Maximum Force 0.001912 0.002500 YES RMS Force 0.000411 0.001667 YES Maximum Displacement 0.357265 0.010000 NO RMS Displacement 0.073299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459279 0.000000 3 C 2.403537 1.526320 0.000000 4 O 2.712387 2.428058 1.210806 0.000000 5 O 3.603476 2.410071 1.356039 2.246267 0.000000 6 C 2.452384 1.543838 2.585502 3.658887 2.849700 7 C 3.829480 2.603364 3.340840 4.544801 3.021419 8 C 4.917055 3.918431 4.729063 5.913544 4.349232 9 O 5.174454 4.429035 5.506537 6.650907 5.351190 10 N 5.930126 4.859478 5.351032 6.515356 4.679708 11 C 7.220317 6.240234 6.782899 7.935197 6.105460 12 C 8.318726 7.184939 7.510032 8.652968 6.606749 13 O 8.297535 7.074614 7.152083 8.241454 6.094832 14 C 7.633322 6.848539 7.345339 8.409782 6.750993 15 S 7.210517 6.748837 7.504039 8.503981 7.234604 16 N 9.491767 8.377481 8.790040 9.951512 7.905914 17 C 10.715852 9.530348 9.803400 10.939091 8.800266 18 C 11.878618 10.764744 11.048330 12.167281 10.065004 19 O 12.977066 11.826876 12.034874 13.135191 10.991449 20 O 11.685666 10.692693 11.087606 12.206436 10.215697 21 H 1.017444 2.040317 2.433834 2.279943 3.775607 22 H 1.016612 2.044806 3.273144 3.631436 4.406523 23 H 2.159171 1.110243 2.095725 2.943860 2.766738 24 H 4.259194 3.229586 1.873527 2.264799 0.975748 25 H 2.517838 2.137961 3.469368 4.424165 3.916845 26 H 2.809576 2.169027 2.739514 3.693639 2.890660 27 H 4.009769 2.798281 3.695900 4.859289 3.506119 28 H 4.293146 2.917154 3.131988 4.322673 2.390483 29 H 6.050551 4.864700 5.066316 6.197147 4.184199 30 H 7.398037 6.482220 7.228207 8.406279 6.674950 31 H 7.478027 6.684810 6.975636 7.971292 6.312861 32 H 8.722384 7.929553 8.411622 9.477988 7.764595 33 H 9.646713 8.625440 9.189133 10.365659 8.417994 34 H 11.145202 9.916252 10.226406 11.378812 9.222151 35 H 10.576731 9.339093 9.444016 10.534981 8.348345 36 H 12.571359 11.606824 11.989249 13.093529 11.115963 37 H 6.202960 5.720143 6.644697 7.690902 6.477151 6 7 8 9 10 6 C 0.000000 7 C 1.539881 0.000000 8 C 2.514513 1.521346 0.000000 9 O 3.029951 2.409520 1.232898 0.000000 10 N 3.481105 2.443911 1.360099 2.272880 0.000000 11 C 4.795219 3.821591 2.478982 2.836874 1.450418 12 C 5.870058 4.691760 3.610723 4.164081 2.403382 13 O 5.906441 4.717268 3.971332 4.801031 2.692841 14 C 5.347974 4.749385 3.438034 3.639405 2.501788 15 S 5.224609 5.048895 3.733468 3.431787 3.434381 16 N 7.041070 5.821480 4.637923 4.940395 3.591644 17 C 8.268116 6.988200 5.937555 6.333229 4.829711 18 C 9.429911 8.251152 7.090969 7.379418 5.948995 19 O 10.530427 9.322248 8.222666 8.553952 7.057303 20 O 9.266015 8.227789 6.924196 7.052013 5.836617 21 H 3.327235 4.615479 5.817661 6.146463 6.779055 22 H 2.798026 4.070048 5.034756 5.067343 6.192701 23 H 2.158072 2.670154 4.075831 4.537838 5.103818 24 H 3.786661 3.963793 5.240742 6.283975 5.431313 25 H 1.095167 2.143759 2.651874 2.686393 3.820475 26 H 1.095954 2.184200 2.810273 3.417107 3.442493 27 H 2.161334 1.097437 2.113043 2.658341 3.167868 28 H 2.188614 1.092862 2.177724 3.296212 2.536366 29 H 3.661879 2.588329 2.067488 3.175550 1.012376 30 H 5.028841 4.038894 2.570459 2.472767 2.067242 31 H 5.262140 4.780740 3.714684 4.180313 2.660566 32 H 6.428487 5.758789 4.404648 4.515958 3.415761 33 H 7.223567 6.078904 4.748596 4.795699 3.872094 34 H 8.718410 7.343446 6.358882 6.705732 5.386012 35 H 8.158247 6.883483 6.001946 6.593292 4.799284 36 H 10.166926 9.168194 7.851331 7.947781 6.760594 37 H 4.196082 4.003667 2.688876 2.155504 2.837069 11 12 13 14 15 11 C 0.000000 12 C 1.538759 0.000000 13 O 2.411302 1.226966 0.000000 14 C 1.544554 2.502664 3.227927 0.000000 15 S 2.852707 4.187026 4.987797 1.854293 0.000000 16 N 2.454615 1.361698 2.281894 3.209515 4.751059 17 C 3.818831 2.455484 2.816223 4.437204 6.070714 18 C 4.752852 3.580177 4.000065 4.949237 6.473535 19 O 5.918004 4.661541 4.898628 6.097063 7.639523 20 O 4.479615 3.685759 4.371541 4.343562 5.637903 21 H 8.113164 9.140084 9.027876 8.537358 8.173189 22 H 7.409869 8.582015 8.684257 7.872936 7.303373 23 H 6.480876 7.333353 7.236471 7.299044 7.288334 24 H 6.819415 7.192337 6.548158 7.407628 7.982252 25 H 4.949427 6.199501 6.436936 5.428541 4.965497 26 H 4.691031 5.779481 5.754143 4.960079 4.826771 27 H 4.417276 5.201635 5.288522 5.521770 5.777590 28 H 3.969196 4.530932 4.275865 4.923411 5.548720 29 H 2.087623 2.459298 2.251890 3.008236 4.190846 30 H 1.095025 2.186183 3.248394 2.167153 2.908380 31 H 2.164073 2.823552 3.138150 1.093331 2.451430 32 H 2.172554 2.622961 3.454766 1.094330 2.401715 33 H 2.561789 2.049784 3.165226 3.158166 4.403242 34 H 4.477322 3.165357 3.501470 5.306591 6.852400 35 H 4.015284 2.497775 2.344502 4.623281 6.397290 36 H 5.393110 4.635542 5.261368 5.104314 6.288217 37 H 2.656391 4.182019 4.978349 2.413400 1.353568 16 17 18 19 20 16 N 0.000000 17 C 1.446112 0.000000 18 C 2.502844 1.521075 0.000000 19 O 3.633576 2.408475 1.206993 0.000000 20 O 2.661099 2.400045 1.356463 2.259226 0.000000 21 H 10.343247 11.522189 12.713580 13.787523 12.570205 22 H 9.671800 10.945626 12.108669 13.233863 11.873868 23 H 8.451755 9.568114 10.882867 11.926385 10.895576 24 H 8.504903 9.298260 10.546377 11.412856 10.758569 25 H 7.258109 8.575534 9.678019 10.823244 9.395999 26 H 7.017278 8.226671 9.288168 10.379867 9.062240 27 H 6.191244 7.328516 8.662105 9.717369 8.702380 28 H 5.747953 6.761618 8.069772 9.069089 8.186932 29 H 3.785233 4.811848 5.991028 7.013622 6.050156 30 H 2.606800 4.048954 4.953017 6.143758 4.592009 31 H 3.760171 4.808608 5.318863 6.383045 4.831151 32 H 2.890990 3.961860 4.176641 5.304908 3.395311 33 H 1.010403 2.119076 2.750740 3.923993 2.500285 34 H 2.114948 1.097488 2.120219 2.679014 3.123168 35 H 2.058561 1.093786 2.134795 2.735479 3.114294 36 H 3.633449 3.224321 1.878562 2.295472 0.975580 37 H 4.854209 6.274528 6.940786 8.140690 6.270893 21 22 23 24 25 21 H 0.000000 22 H 1.649640 0.000000 23 H 2.557314 2.366344 0.000000 24 H 4.243102 5.130903 3.574158 0.000000 25 H 3.517986 2.488896 2.605445 4.847612 0.000000 26 H 3.619613 3.357956 3.050644 3.701770 1.754597 27 H 4.741066 4.052708 2.421215 4.438497 2.496854 28 H 4.927408 4.722547 2.992503 3.230188 3.065603 29 H 6.801845 6.450679 5.121602 4.818900 4.252562 30 H 8.335463 7.438439 6.614719 7.467593 4.979181 31 H 8.316304 7.851969 7.239762 6.867110 5.510887 32 H 9.630503 8.941386 8.347854 8.389806 6.484254 33 H 10.548542 9.738283 8.702543 9.086967 7.289568 34 H 11.939233 11.321761 9.834301 9.732855 9.009100 35 H 11.323432 10.899556 9.404706 8.750646 8.597914 36 H 13.459810 12.763549 11.837853 11.638247 10.280666 37 H 7.196601 6.197683 6.158090 7.314758 3.816801 26 27 28 29 30 26 H 0.000000 27 H 3.078039 0.000000 28 H 2.540140 1.768677 0.000000 29 H 3.533329 3.375299 2.236575 0.000000 30 H 5.100351 4.420578 4.408184 2.906761 0.000000 31 H 4.697309 5.688915 4.774904 2.839190 3.054961 32 H 6.053836 6.470680 5.896846 3.855388 2.596351 33 H 7.228768 6.404757 6.179340 4.294817 2.350999 34 H 8.800063 7.531166 7.128066 5.386673 4.528757 35 H 8.058451 7.289585 6.493357 4.553781 4.487731 36 H 9.921683 9.662073 9.126775 6.966238 5.499765 37 H 4.021358 4.614432 4.682023 3.747289 2.473590 31 32 33 34 35 31 H 0.000000 32 H 1.771159 0.000000 33 H 3.943725 2.712676 0.000000 34 H 5.753657 4.891229 2.613916 0.000000 35 H 4.753399 4.275768 2.959495 1.760363 0.000000 36 H 5.544284 4.085095 3.437258 3.853769 3.860924 37 H 3.048819 3.210172 4.532705 6.908397 6.603034 36 37 36 H 0.000000 37 H 7.032451 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.928683 0.865310 0.251818 2 6 0 4.916778 -0.166040 0.456417 3 6 0 5.221587 -1.297920 -0.521126 4 8 0 6.303342 -1.496998 -1.027313 5 8 0 4.160094 -2.109935 -0.750704 6 6 0 3.511435 0.455392 0.307183 7 6 0 2.365010 -0.358940 0.934722 8 6 0 1.077412 0.451352 0.938290 9 8 0 0.969447 1.493313 1.588442 10 7 0 0.067733 -0.033829 0.166917 11 6 0 -1.281879 0.497320 0.178696 12 6 0 -2.239102 -0.704958 0.101034 13 8 0 -1.917362 -1.730134 -0.491369 14 6 0 -1.577775 1.437646 -1.010371 15 16 0 -0.831653 3.126002 -0.833857 16 7 0 -3.449233 -0.530080 0.700385 17 6 0 -4.520540 -1.490669 0.556119 18 6 0 -5.809686 -0.933055 -0.027694 19 8 0 -6.805337 -1.593541 -0.198779 20 8 0 -5.734195 0.392839 -0.303915 21 1 0 6.830308 0.429124 0.072914 22 1 0 6.011396 1.442944 1.084282 23 1 0 4.967923 -0.648276 1.455153 24 1 0 4.484098 -2.806106 -1.352745 25 1 0 3.538263 1.430563 0.804888 26 1 0 3.313182 0.653876 -0.752258 27 1 0 2.607067 -0.562721 1.985554 28 1 0 2.237761 -1.320158 0.430524 29 1 0 0.173790 -0.910825 -0.327588 30 1 0 -1.416499 1.048260 1.115405 31 1 0 -1.222492 0.969614 -1.932376 32 1 0 -2.657882 1.589011 -1.099904 33 1 0 -3.667626 0.370414 1.103286 34 1 0 -4.778350 -1.959824 1.514194 35 1 0 -4.161083 -2.287309 -0.101545 36 1 0 -6.608024 0.647440 -0.655138 37 1 0 0.036986 2.803038 0.152707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5845709 0.1014702 0.0917303 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1682.6647002524 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12806034 A.U. after 13 cycles Convg = 0.3961D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002020206 RMS 0.000378008 Step number 19 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 6.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00231 0.00328 0.00435 0.00530 Eigenvalues --- 0.00751 0.00897 0.00993 0.01426 0.01648 Eigenvalues --- 0.01741 0.02035 0.02262 0.02298 0.02586 Eigenvalues --- 0.02877 0.03079 0.03384 0.03682 0.03971 Eigenvalues --- 0.03977 0.04209 0.04372 0.04431 0.04651 Eigenvalues --- 0.04740 0.04857 0.05175 0.05336 0.05491 Eigenvalues --- 0.05589 0.05626 0.05891 0.06958 0.07022 Eigenvalues --- 0.07274 0.08747 0.09378 0.10714 0.11537 Eigenvalues --- 0.12672 0.12816 0.13887 0.14075 0.15797 Eigenvalues --- 0.15970 0.16010 0.16014 0.16055 0.16422 Eigenvalues --- 0.16681 0.18103 0.18404 0.18631 0.19409 Eigenvalues --- 0.21397 0.21899 0.22092 0.22191 0.22831 Eigenvalues --- 0.24187 0.24815 0.24911 0.24997 0.25054 Eigenvalues --- 0.25363 0.25505 0.26034 0.26891 0.27219 Eigenvalues --- 0.27642 0.29132 0.32346 0.33432 0.34176 Eigenvalues --- 0.34216 0.34266 0.34313 0.34324 0.34333 Eigenvalues --- 0.34499 0.34603 0.34686 0.34912 0.35533 Eigenvalues --- 0.36769 0.38376 0.38866 0.39265 0.43900 Eigenvalues --- 0.43929 0.46491 0.47775 0.60873 0.61944 Eigenvalues --- 0.63242 0.68323 0.70130 0.76644 0.77696 Eigenvalues --- 0.92120 0.92454 0.93833 0.94053 1.00533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.217 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18008 0.01691 -0.19698 Cosine: 0.649 > 0.500 Length: 1.568 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.07531773 RMS(Int)= 0.00302072 Iteration 2 RMS(Cart)= 0.00422042 RMS(Int)= 0.00013109 Iteration 3 RMS(Cart)= 0.00002806 RMS(Int)= 0.00013019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75764 0.00020 -0.00097 -0.00038 -0.00136 2.75628 R2 1.92269 0.00006 -0.00027 -0.00033 -0.00060 1.92209 R3 1.92112 0.00004 -0.00023 -0.00021 -0.00044 1.92068 R4 2.88433 0.00027 -0.00119 -0.00191 -0.00310 2.88123 R5 2.91743 0.00006 0.00088 0.00101 0.00189 2.91932 R6 2.09806 0.00000 -0.00008 -0.00031 -0.00039 2.09767 R7 2.28809 0.00051 -0.00040 -0.00051 -0.00091 2.28718 R8 2.56254 -0.00054 0.00143 0.00337 0.00480 2.56734 R9 1.84390 0.00062 -0.00066 -0.00099 -0.00165 1.84225 R10 2.90995 -0.00037 -0.00038 -0.00236 -0.00275 2.90720 R11 2.06956 0.00011 -0.00027 -0.00006 -0.00033 2.06924 R12 2.07105 -0.00005 0.00020 -0.00006 0.00014 2.07119 R13 2.87493 0.00060 -0.00023 0.00104 0.00081 2.87574 R14 2.07386 0.00013 0.00045 0.00126 0.00172 2.07557 R15 2.06521 -0.00015 -0.00000 -0.00030 -0.00031 2.06490 R16 2.32984 -0.00053 0.00094 0.00152 0.00247 2.33231 R17 2.57021 0.00202 -0.00311 -0.00294 -0.00605 2.56416 R18 2.74089 0.00051 0.00084 0.00416 0.00500 2.74590 R19 1.91311 0.00104 -0.00045 0.00146 0.00101 1.91413 R20 2.90783 -0.00009 0.00019 0.00127 0.00146 2.90929 R21 2.91878 0.00000 0.00084 0.00367 0.00450 2.92329 R22 2.06930 0.00001 -0.00031 0.00013 -0.00018 2.06912 R23 2.31863 0.00016 0.00005 0.00046 0.00050 2.31913 R24 2.57324 0.00016 0.00011 -0.00007 0.00004 2.57328 R25 3.50411 -0.00137 0.00116 -0.00553 -0.00437 3.49973 R26 2.06610 0.00018 -0.00019 0.00041 0.00022 2.06631 R27 2.06798 0.00018 -0.00029 0.00001 -0.00028 2.06771 R28 2.55787 -0.00001 0.00004 -0.00015 -0.00012 2.55776 R29 2.73276 0.00060 -0.00057 0.00018 -0.00039 2.73236 R30 1.90938 0.00036 -0.00024 -0.00033 -0.00057 1.90881 R31 2.87442 0.00035 -0.00054 -0.00113 -0.00167 2.87275 R32 2.07395 -0.00011 -0.00020 -0.00022 -0.00042 2.07353 R33 2.06696 -0.00000 0.00023 0.00003 0.00026 2.06722 R34 2.28089 0.00053 -0.00015 -0.00015 -0.00030 2.28059 R35 2.56334 -0.00083 0.00115 0.00350 0.00465 2.56800 R36 1.84358 0.00066 -0.00060 -0.00095 -0.00154 1.84203 A1 1.91363 -0.00006 0.00139 0.00119 0.00257 1.91619 A2 1.92110 0.00005 0.00085 0.00092 0.00176 1.92286 A3 1.89175 -0.00004 0.00144 0.00120 0.00262 1.89437 A4 1.87113 -0.00042 0.00158 -0.00139 0.00017 1.87130 A5 1.91047 -0.00024 -0.00023 -0.00251 -0.00274 1.90774 A6 1.98358 0.00009 0.00116 -0.00002 0.00112 1.98470 A7 2.00246 0.00069 -0.00230 0.00089 -0.00141 2.00105 A8 1.81814 0.00005 0.00070 0.00487 0.00556 1.82370 A9 1.87940 -0.00013 -0.00086 -0.00146 -0.00232 1.87708 A10 2.17498 -0.00073 0.00287 0.00160 0.00439 2.17937 A11 1.97814 0.00076 -0.00203 0.00064 -0.00148 1.97666 A12 2.12954 -0.00004 -0.00081 -0.00301 -0.00390 2.12564 A13 1.84602 0.00019 -0.00077 -0.00030 -0.00107 1.84495 A14 2.01025 0.00062 0.00084 0.00328 0.00412 2.01436 A15 1.86731 -0.00016 -0.00061 -0.00191 -0.00251 1.86480 A16 1.90817 -0.00024 -0.00030 -0.00068 -0.00099 1.90718 A17 1.87960 -0.00028 -0.00036 -0.00296 -0.00331 1.87629 A18 1.93376 -0.00008 0.00028 0.00170 0.00198 1.93574 A19 1.85718 0.00010 0.00006 0.00016 0.00021 1.85739 A20 1.92772 0.00011 0.00076 0.00246 0.00319 1.93092 A21 1.90097 0.00019 -0.00113 0.00096 -0.00016 1.90081 A22 1.94314 -0.00015 0.00160 0.00040 0.00197 1.94511 A23 1.85806 -0.00021 -0.00119 -0.00366 -0.00485 1.85321 A24 1.95088 0.00008 0.00098 0.00211 0.00306 1.95394 A25 1.87982 -0.00001 -0.00124 -0.00260 -0.00383 1.87598 A26 2.12408 0.00015 -0.00153 -0.00269 -0.00436 2.11972 A27 2.02302 -0.00060 0.00189 0.00068 0.00244 2.02546 A28 2.13595 0.00044 -0.00000 0.00219 0.00205 2.13800 A29 2.15979 -0.00053 0.00424 0.00373 0.00703 2.16681 A30 2.10398 0.00059 -0.00030 -0.00369 -0.00496 2.09902 A31 2.00279 -0.00010 0.00274 0.00287 0.00469 2.00748 A32 1.86743 -0.00005 -0.00157 -0.00631 -0.00788 1.85955 A33 1.97681 0.00010 -0.00117 0.00254 0.00139 1.97820 A34 1.88135 0.00003 -0.00008 0.00258 0.00248 1.88384 A35 1.89404 0.00002 0.00165 0.00539 0.00703 1.90108 A36 1.93886 0.00003 0.00019 -0.00422 -0.00405 1.93480 A37 1.90571 -0.00012 0.00094 -0.00029 0.00065 1.90636 A38 2.11073 0.00126 -0.00265 -0.00027 -0.00293 2.10779 A39 2.01559 -0.00150 0.00271 -0.00029 0.00240 2.01800 A40 2.15658 0.00024 0.00001 0.00068 0.00068 2.15726 A41 1.98663 -0.00028 0.00021 0.00574 0.00590 1.99253 A42 1.90323 -0.00001 -0.00068 -0.00422 -0.00497 1.89825 A43 1.91376 0.00012 0.00240 0.00727 0.00964 1.92340 A44 1.91696 0.00003 0.00620 0.00668 0.01288 1.92984 A45 1.85354 0.00030 -0.00854 -0.01294 -0.02144 1.83211 A46 1.88699 -0.00015 0.00035 -0.00299 -0.00256 1.88443 A47 1.68137 -0.00060 0.00063 -0.00167 -0.00104 1.68033 A48 2.12839 0.00007 -0.00090 -0.00189 -0.00292 2.12547 A49 2.07379 -0.00012 -0.00046 -0.00064 -0.00123 2.07256 A50 2.06196 0.00001 0.00016 -0.00057 -0.00054 2.06143 A51 2.00715 0.00012 0.00023 0.00028 0.00051 2.00767 A52 1.95077 -0.00008 0.00043 -0.00057 -0.00014 1.95062 A53 1.87583 -0.00017 -0.00064 -0.00136 -0.00200 1.87383 A54 1.86783 -0.00002 0.00043 0.00061 0.00104 1.86887 A55 1.89099 0.00011 -0.00069 0.00031 -0.00039 1.89060 A56 1.86580 0.00004 0.00022 0.00080 0.00102 1.86682 A57 2.15666 -0.00001 0.00105 0.00457 0.00561 2.16227 A58 1.97069 -0.00007 -0.00029 -0.00246 -0.00276 1.96793 A59 2.15547 0.00009 -0.00081 -0.00191 -0.00273 2.15274 A60 1.85309 0.00020 -0.00107 -0.00120 -0.00227 1.85082 D1 -0.66680 0.00018 0.00806 0.00458 0.01264 -0.65416 D2 -2.84893 -0.00026 0.01001 0.00595 0.01597 -2.83297 D3 1.33242 0.00003 0.01050 0.00963 0.02014 1.35255 D4 -2.74629 0.00023 0.00495 0.00180 0.00674 -2.73955 D5 1.35476 -0.00020 0.00690 0.00317 0.01007 1.36483 D6 -0.74707 0.00008 0.00738 0.00686 0.01424 -0.73284 D7 0.38019 0.00028 -0.02517 -0.00956 -0.03470 0.34548 D8 -2.79554 -0.00023 -0.02394 -0.03501 -0.05895 -2.85449 D9 2.50567 0.00011 -0.02579 -0.01321 -0.03898 2.46669 D10 -0.67005 -0.00039 -0.02456 -0.03866 -0.06323 -0.73329 D11 -1.72736 0.00035 -0.02759 -0.01135 -0.03893 -1.76629 D12 1.38011 -0.00015 -0.02636 -0.03680 -0.06319 1.31692 D13 -2.80497 0.00007 0.00104 0.00434 0.00539 -2.79958 D14 -0.71659 -0.00002 0.00068 0.00126 0.00194 -0.71465 D15 1.28787 -0.00010 0.00027 0.00010 0.00038 1.28824 D16 1.37429 0.00032 0.00075 0.00740 0.00815 1.38244 D17 -2.82051 0.00022 0.00038 0.00432 0.00470 -2.81581 D18 -0.81605 0.00014 -0.00002 0.00316 0.00314 -0.81292 D19 -0.64074 -0.00006 0.00178 0.00181 0.00359 -0.63714 D20 1.44765 -0.00015 0.00142 -0.00127 0.00014 1.44779 D21 -2.83108 -0.00023 0.00101 -0.00243 -0.00142 -2.83250 D22 -3.10138 0.00020 -0.00015 0.01081 0.01061 -3.09076 D23 0.00709 -0.00031 0.00114 -0.01379 -0.01261 -0.00552 D24 2.97313 -0.00014 -0.00861 -0.03028 -0.03891 2.93422 D25 0.93842 -0.00006 -0.00694 -0.02781 -0.03476 0.90366 D26 -1.13189 -0.00008 -0.00567 -0.02546 -0.03112 -1.16300 D27 0.89154 -0.00012 -0.00812 -0.02780 -0.03592 0.85562 D28 -1.14317 -0.00004 -0.00644 -0.02533 -0.03177 -1.17494 D29 3.06971 -0.00006 -0.00517 -0.02297 -0.02813 3.04158 D30 -1.13300 -0.00004 -0.00813 -0.02719 -0.03533 -1.16833 D31 3.11547 0.00004 -0.00646 -0.02472 -0.03118 3.08430 D32 1.04517 0.00003 -0.00519 -0.02236 -0.02754 1.01763 D33 -1.11565 0.00043 0.03097 0.06853 0.09953 -1.01613 D34 2.00889 0.00009 0.04016 0.07994 0.12008 2.12897 D35 0.94553 0.00059 0.02933 0.06885 0.09821 1.04374 D36 -2.21311 0.00026 0.03852 0.08027 0.11876 -2.09435 D37 2.99378 0.00049 0.02765 0.06465 0.09232 3.08610 D38 -0.16486 0.00015 0.03684 0.07606 0.11287 -0.05199 D39 2.99460 0.00033 -0.00314 -0.00171 -0.00502 2.98958 D40 0.05834 0.00058 -0.03251 -0.01975 -0.05217 0.00617 D41 -0.16417 -0.00001 0.00605 0.00973 0.01570 -0.14847 D42 -3.10043 0.00024 -0.02332 -0.00830 -0.03145 -3.13188 D43 -2.43881 -0.00041 -0.01321 -0.05883 -0.07217 -2.51098 D44 1.75811 -0.00046 -0.01350 -0.06282 -0.07645 1.68166 D45 -0.35220 -0.00039 -0.01389 -0.06585 -0.07988 -0.43208 D46 0.50821 -0.00057 0.01401 -0.04245 -0.02831 0.47990 D47 -1.57806 -0.00061 0.01372 -0.04644 -0.03259 -1.61065 D48 2.59481 -0.00055 0.01333 -0.04947 -0.03602 2.55880 D49 -0.53858 0.00016 -0.00718 0.04584 0.03867 -0.49990 D50 2.62768 0.00033 -0.00937 0.04051 0.03116 2.65884 D51 1.60021 0.00025 -0.00856 0.04826 0.03969 1.63990 D52 -1.51672 0.00043 -0.01075 0.04293 0.03218 -1.48454 D53 -2.58776 0.00013 -0.00626 0.04878 0.04250 -2.54526 D54 0.57849 0.00031 -0.00844 0.04344 0.03499 0.61348 D55 -1.33082 0.00017 -0.03579 -0.04166 -0.07745 -1.40827 D56 0.81617 -0.00000 -0.02815 -0.03215 -0.06030 0.75587 D57 2.87918 -0.00012 -0.02673 -0.03402 -0.06074 2.81843 D58 2.88141 0.00016 -0.03422 -0.03896 -0.07317 2.80823 D59 -1.25479 -0.00000 -0.02658 -0.02945 -0.05603 -1.31081 D60 0.80822 -0.00012 -0.02516 -0.03132 -0.05647 0.75175 D61 0.76567 0.00018 -0.03599 -0.03693 -0.07293 0.69274 D62 2.91266 0.00002 -0.02835 -0.02742 -0.05578 2.85688 D63 -1.30752 -0.00010 -0.02693 -0.02929 -0.05622 -1.36374 D64 2.99018 -0.00038 0.00089 -0.00226 -0.00135 2.98883 D65 0.06097 -0.00021 0.00820 0.01485 0.02305 0.08402 D66 -0.12603 -0.00022 -0.00131 -0.00773 -0.00904 -0.13507 D67 -3.05524 -0.00004 0.00601 0.00938 0.01536 -3.03987 D68 0.27958 0.00012 0.06781 0.10982 0.17767 0.45726 D69 -1.85988 0.00031 0.06399 0.10619 0.17005 -1.68983 D70 2.38684 0.00031 0.06494 0.11344 0.17847 2.56532 D71 -2.12957 0.00029 0.01425 0.04227 0.05652 -2.07305 D72 2.01951 0.00029 0.01315 0.04169 0.05484 2.07434 D73 -0.02251 0.00039 0.01304 0.04186 0.05490 0.03239 D74 0.80102 0.00009 0.00692 0.02527 0.03219 0.83321 D75 -1.33309 0.00009 0.00583 0.02468 0.03051 -1.30258 D76 2.90808 0.00019 0.00571 0.02485 0.03057 2.93865 D77 -3.12457 -0.00022 0.02040 0.01906 0.03945 -3.08511 D78 -0.01093 0.00028 0.01743 0.02696 0.04440 0.03347 D79 -0.94639 -0.00026 0.02145 0.01899 0.04044 -0.90595 D80 2.16725 0.00024 0.01849 0.02689 0.04538 2.21264 D81 1.05988 -0.00017 0.02158 0.02038 0.04197 1.10185 D82 -2.10966 0.00033 0.01862 0.02829 0.04691 -2.06276 D83 -3.12554 -0.00024 0.00057 -0.00422 -0.00365 -3.12920 D84 -0.01188 0.00026 -0.00238 0.00380 0.00141 -0.01047 Item Value Threshold Converged? Maximum Force 0.002020 0.002500 YES RMS Force 0.000378 0.001667 YES Maximum Displacement 0.327906 0.010000 NO RMS Displacement 0.075546 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458560 0.000000 3 C 2.401785 1.524682 0.000000 4 O 2.708772 2.428894 1.210324 0.000000 5 O 3.612303 2.409568 1.358578 2.245686 0.000000 6 C 2.450259 1.544837 2.583801 3.649626 2.871312 7 C 3.827684 2.606376 3.346844 4.548797 3.035872 8 C 4.907892 3.919089 4.745362 5.923252 4.396106 9 O 5.102971 4.384285 5.478027 6.609743 5.365499 10 N 5.984066 4.908631 5.429737 6.593692 4.789168 11 C 7.268554 6.285315 6.864057 8.016966 6.224334 12 C 8.369943 7.232514 7.600773 8.748980 6.732867 13 O 8.343743 7.110686 7.236602 8.336828 6.211121 14 C 7.698266 6.902982 7.436558 8.502425 6.884956 15 S 7.368314 6.891531 7.680045 8.681885 7.447636 16 N 9.543825 8.430782 8.884955 10.050404 8.035884 17 C 10.765721 9.579768 9.896736 11.039559 8.925322 18 C 11.906526 10.788446 11.103951 12.226151 10.150258 19 O 13.014818 11.860418 12.105049 13.211259 11.090950 20 O 11.679302 10.680859 11.091948 12.206904 10.249417 21 H 1.017124 2.041201 2.430300 2.277258 3.775594 22 H 1.016380 2.045194 3.270720 3.630369 4.408167 23 H 2.159144 1.110038 2.098522 2.962712 2.740305 24 H 4.264994 3.227564 1.874372 2.261932 0.974877 25 H 2.511954 2.136807 3.465656 4.413082 3.934827 26 H 2.806697 2.169227 2.735731 3.671464 2.935412 27 H 4.001677 2.787912 3.680844 4.850581 3.473374 28 H 4.305763 2.936092 3.156685 4.345603 2.419868 29 H 6.128183 4.931767 5.169954 6.304705 4.316386 30 H 7.424617 6.511155 7.290075 8.466546 6.773353 31 H 7.509301 6.703909 7.038289 8.037743 6.425181 32 H 8.790117 7.983955 8.495920 9.563109 7.886873 33 H 9.703800 8.687658 9.287519 10.464359 8.552714 34 H 11.223217 10.002744 10.363540 11.524327 9.392047 35 H 10.609749 9.363833 9.516412 10.619154 8.449040 36 H 12.555632 11.584679 11.978762 13.077202 11.134505 37 H 6.226994 5.752269 6.690037 7.723010 6.567557 6 7 8 9 10 6 C 0.000000 7 C 1.538426 0.000000 8 C 2.516452 1.521776 0.000000 9 O 2.986179 2.408116 1.234204 0.000000 10 N 3.534483 2.443482 1.356896 2.272435 0.000000 11 C 4.844640 3.825708 2.483175 2.845129 1.453066 12 C 5.920274 4.699384 3.627000 4.197258 2.399077 13 O 5.940040 4.696437 3.961755 4.807796 2.671341 14 C 5.394043 4.737908 3.409851 3.589838 2.507126 15 S 5.358139 5.110679 3.754848 3.387424 3.493471 16 N 7.100880 5.851077 4.678722 5.008559 3.597206 17 C 8.322393 7.011840 5.974329 6.402183 4.828025 18 C 9.457057 8.248018 7.105212 7.435744 5.922932 19 O 10.566032 9.326950 8.243449 8.614017 7.040192 20 O 9.257088 8.193163 6.909750 7.089255 5.778028 21 H 3.324679 4.617379 5.812642 6.080681 6.837526 22 H 2.801471 4.070621 5.019534 4.992454 6.226917 23 H 2.157037 2.671556 4.065002 4.498717 5.113345 24 H 3.802014 3.977235 5.289033 6.299117 5.549263 25 H 1.094994 2.139878 2.635820 2.614498 3.849963 26 H 1.096027 2.184399 2.831015 3.378923 3.549464 27 H 2.160610 1.098345 2.110387 2.685872 3.123957 28 H 2.188613 1.092699 2.180150 3.300490 2.535168 29 H 3.726082 2.583067 2.062177 3.173903 1.012912 30 H 5.072904 4.052088 2.595006 2.518304 2.071276 31 H 5.259575 4.720062 3.633668 4.070963 2.638957 32 H 6.478045 5.754207 4.397143 4.509644 3.418366 33 H 7.293688 6.126754 4.805584 4.883906 3.887711 34 H 8.809037 7.416018 6.436111 6.812041 5.413643 35 H 8.188227 6.869667 6.007734 6.629185 4.779430 36 H 10.147230 9.124230 7.829291 7.979458 6.695907 37 H 4.230207 4.022800 2.700563 2.125154 2.886171 11 12 13 14 15 11 C 0.000000 12 C 1.539531 0.000000 13 O 2.410246 1.227233 0.000000 14 C 1.546937 2.511551 3.254233 0.000000 15 S 2.858020 4.182193 5.017006 1.851979 0.000000 16 N 2.457152 1.361720 2.282557 3.202595 4.702448 17 C 3.819522 2.453331 2.814098 4.432969 6.022627 18 C 4.738255 3.556338 3.963061 4.913730 6.394127 19 O 5.911050 4.650264 4.881751 6.074434 7.565937 20 O 4.437922 3.630583 4.289598 4.250267 5.511227 21 H 8.166975 9.198933 9.083693 8.609645 8.337917 22 H 7.434054 8.605811 8.701443 7.914580 7.434666 23 H 6.483900 7.336000 7.223502 7.312607 7.384855 24 H 6.952769 7.340070 6.692543 7.558235 8.207914 25 H 4.972486 6.222323 6.444787 5.449681 5.072947 26 H 4.797314 5.887047 5.849384 5.063379 5.021954 27 H 4.380319 5.158500 5.209180 5.483025 5.814107 28 H 3.976396 4.546397 4.261748 4.908238 5.605665 29 H 2.093410 2.449289 2.221509 3.030789 4.273637 30 H 1.094931 2.183874 3.237800 2.169658 2.888050 31 H 2.162574 2.857899 3.198862 1.093445 2.459383 32 H 2.181587 2.620438 3.460445 1.094182 2.382035 33 H 2.564755 2.048835 3.164573 3.128267 4.316476 34 H 4.488696 3.181385 3.529692 5.300930 6.790185 35 H 4.014137 2.492357 2.335802 4.646762 6.390694 36 H 5.349172 4.580221 5.176579 5.004938 6.150539 37 H 2.707041 4.231888 5.017292 2.410363 1.353507 16 17 18 19 20 16 N 0.000000 17 C 1.445904 0.000000 18 C 2.502326 1.520192 0.000000 19 O 3.634299 2.411090 1.206835 0.000000 20 O 2.658517 2.399101 1.358925 2.259641 0.000000 21 H 10.402130 11.579834 12.746541 13.831869 12.565002 22 H 9.696468 10.967262 12.116968 13.248932 11.859579 23 H 8.462874 9.574644 10.870808 11.922015 10.858848 24 H 8.656081 9.448389 10.651146 11.535475 10.802706 25 H 7.290728 8.603756 9.688917 10.840009 9.381668 26 H 7.129414 8.332859 9.357823 10.460173 9.082224 27 H 6.175784 7.305316 8.627849 9.686990 8.656437 28 H 5.786145 6.794115 8.060902 9.071578 8.132447 29 H 3.779990 4.795854 5.940866 6.975742 5.958729 30 H 2.615618 4.056332 4.971578 6.160667 4.617919 31 H 3.783295 4.841183 5.304896 6.390635 4.731223 32 H 2.877731 3.944613 4.129525 5.267723 3.291048 33 H 1.010101 2.118318 2.760420 3.924539 2.531214 34 H 2.114492 1.097264 2.120074 2.670997 3.138784 35 H 2.057020 1.093925 2.133840 2.752838 3.096594 36 H 3.629711 3.221987 1.878574 2.292800 0.974763 37 H 4.913693 6.329878 6.978669 8.180454 6.282160 21 22 23 24 25 21 H 0.000000 22 H 1.650750 0.000000 23 H 2.566575 2.364087 0.000000 24 H 4.239920 5.129848 3.553351 0.000000 25 H 3.512844 2.490475 2.602395 4.860669 0.000000 26 H 3.611237 3.361595 3.049625 3.735554 1.754657 27 H 4.735573 4.050751 2.405334 4.408486 2.505628 28 H 4.946105 4.736905 3.017076 3.258167 3.062527 29 H 6.886223 6.505250 5.142988 4.963544 4.292018 30 H 8.365209 7.440867 6.601873 7.578213 4.998099 31 H 8.358513 7.859683 7.222287 7.002145 5.481663 32 H 9.703489 8.990187 8.362781 8.527136 6.517102 33 H 10.611157 9.771007 8.728122 9.238764 7.334063 34 H 12.027562 11.367035 9.880535 9.930559 9.065960 35 H 11.364497 10.901858 9.378255 8.880978 8.603607 36 H 13.444079 12.743298 11.793765 11.665059 10.259021 37 H 7.221079 6.214643 6.174960 7.406270 3.835119 26 27 28 29 30 26 H 0.000000 27 H 3.078271 0.000000 28 H 2.532446 1.766799 0.000000 29 H 3.656868 3.316018 2.227804 0.000000 30 H 5.198622 4.393208 4.426691 2.906319 0.000000 31 H 4.748497 5.607869 4.712846 2.851954 3.049485 32 H 6.154277 6.441646 5.879875 3.857266 2.628634 33 H 7.344403 6.418956 6.232184 4.298592 2.375154 34 H 8.939578 7.556198 7.222035 5.406932 4.534887 35 H 8.149518 7.216835 6.486907 4.518531 4.483144 36 H 9.926547 9.611868 9.058648 6.866474 5.526733 37 H 4.077653 4.639536 4.691168 3.795741 2.556047 31 32 33 34 35 31 H 0.000000 32 H 1.769488 0.000000 33 H 3.937533 2.681069 0.000000 34 H 5.791533 4.865833 2.602640 0.000000 35 H 4.821149 4.289011 2.959892 1.760959 0.000000 36 H 5.431967 3.976987 3.462358 3.865080 3.845749 37 H 2.978155 3.243867 4.595594 6.973625 6.655086 36 37 36 H 0.000000 37 H 7.034617 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.954529 0.876928 0.289391 2 6 0 4.943252 -0.161300 0.453083 3 6 0 5.286577 -1.283246 -0.520580 4 8 0 6.374912 -1.456176 -1.021085 5 8 0 4.256106 -2.142582 -0.733665 6 6 0 3.540908 0.456098 0.256177 7 6 0 2.373479 -0.356694 0.842038 8 6 0 1.095942 0.470115 0.851558 9 8 0 1.030712 1.547695 1.449743 10 7 0 0.043987 -0.050701 0.170890 11 6 0 -1.303401 0.491742 0.212150 12 6 0 -2.262252 -0.711501 0.157692 13 8 0 -1.934002 -1.750809 -0.406393 14 6 0 -1.619296 1.438853 -0.969461 15 16 0 -0.972647 3.160906 -0.754514 16 7 0 -3.474426 -0.525772 0.749654 17 6 0 -4.542258 -1.491686 0.617815 18 6 0 -5.803036 -0.969293 -0.051907 19 8 0 -6.809336 -1.620409 -0.192829 20 8 0 -5.688073 0.324157 -0.452470 21 1 0 6.863006 0.449959 0.125352 22 1 0 6.011852 1.445940 1.129610 23 1 0 4.958426 -0.645823 1.451678 24 1 0 4.606088 -2.832410 -1.326990 25 1 0 3.549294 1.429223 0.758141 26 1 0 3.380992 0.658333 -0.809094 27 1 0 2.594409 -0.590769 1.892162 28 1 0 2.242525 -1.304807 0.314853 29 1 0 0.132531 -0.942409 -0.301346 30 1 0 -1.417846 1.039103 1.153517 31 1 0 -1.230628 0.994589 -1.889891 32 1 0 -2.701482 1.555213 -1.081573 33 1 0 -3.701708 0.388059 1.115113 34 1 0 -4.840778 -1.903363 1.590130 35 1 0 -4.156995 -2.325093 0.023107 36 1 0 -6.544962 0.559238 -0.853269 37 1 0 0.046960 2.833821 0.073373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5850492 0.1005389 0.0905399 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1680.0958745618 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12844646 A.U. after 13 cycles Convg = 0.4654D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003738710 RMS 0.000652087 Step number 20 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 5.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00222 0.00235 0.00452 0.00492 Eigenvalues --- 0.00751 0.00923 0.00952 0.01418 0.01620 Eigenvalues --- 0.01712 0.02017 0.02277 0.02301 0.02563 Eigenvalues --- 0.03028 0.03329 0.03382 0.03772 0.03971 Eigenvalues --- 0.03977 0.04173 0.04324 0.04403 0.04645 Eigenvalues --- 0.04734 0.04935 0.05153 0.05404 0.05496 Eigenvalues --- 0.05600 0.05629 0.05921 0.06931 0.07018 Eigenvalues --- 0.07332 0.08785 0.09411 0.10712 0.11637 Eigenvalues --- 0.12700 0.12873 0.13888 0.14222 0.15748 Eigenvalues --- 0.15979 0.16013 0.16015 0.16173 0.16458 Eigenvalues --- 0.16701 0.18219 0.18492 0.18622 0.19409 Eigenvalues --- 0.21487 0.21897 0.22092 0.22178 0.22958 Eigenvalues --- 0.24157 0.24815 0.24923 0.25021 0.25179 Eigenvalues --- 0.25251 0.25510 0.26076 0.26995 0.27295 Eigenvalues --- 0.27732 0.29840 0.32644 0.33391 0.34182 Eigenvalues --- 0.34215 0.34265 0.34313 0.34327 0.34342 Eigenvalues --- 0.34489 0.34616 0.34750 0.34872 0.35576 Eigenvalues --- 0.36748 0.38306 0.39167 0.39314 0.43899 Eigenvalues --- 0.43931 0.46468 0.48028 0.60816 0.61833 Eigenvalues --- 0.63309 0.68312 0.70597 0.76645 0.78710 Eigenvalues --- 0.92121 0.92464 0.93927 0.94298 1.00431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22221 -0.26480 0.04259 Cosine: 0.998 > 0.840 Length: 1.031 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.10132069 RMS(Int)= 0.00273373 Iteration 2 RMS(Cart)= 0.00566269 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00001832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75628 0.00056 -0.00019 0.00160 0.00141 2.75769 R2 1.92209 0.00019 -0.00010 -0.00004 -0.00013 1.92195 R3 1.92068 0.00009 -0.00007 0.00013 0.00006 1.92074 R4 2.88123 0.00031 -0.00048 -0.00239 -0.00287 2.87836 R5 2.91932 -0.00011 0.00030 -0.00022 0.00008 2.91940 R6 2.09767 -0.00010 -0.00006 -0.00080 -0.00086 2.09680 R7 2.28718 0.00121 -0.00014 0.00039 0.00025 2.28743 R8 2.56734 -0.00186 0.00084 0.00110 0.00194 2.56928 R9 1.84225 0.00128 -0.00025 -0.00057 -0.00082 1.84143 R10 2.90720 -0.00039 -0.00053 -0.00315 -0.00367 2.90353 R11 2.06924 0.00007 -0.00004 0.00002 -0.00003 2.06921 R12 2.07119 -0.00002 0.00001 -0.00017 -0.00016 2.07103 R13 2.87574 0.00087 0.00020 0.00224 0.00245 2.87819 R14 2.07557 0.00000 0.00031 0.00146 0.00177 2.07734 R15 2.06490 0.00015 -0.00008 0.00036 0.00029 2.06519 R16 2.33231 -0.00169 0.00041 -0.00044 -0.00003 2.33228 R17 2.56416 0.00374 -0.00091 0.00046 -0.00045 2.56371 R18 2.74590 -0.00069 0.00095 0.00316 0.00411 2.75000 R19 1.91413 0.00060 0.00025 0.00236 0.00262 1.91674 R20 2.90929 -0.00026 0.00025 0.00174 0.00198 2.91128 R21 2.92329 -0.00030 0.00086 0.00668 0.00754 2.93083 R22 2.06912 0.00014 -0.00001 0.00061 0.00060 2.06972 R23 2.31913 -0.00009 0.00009 0.00001 0.00010 2.31924 R24 2.57328 0.00016 0.00000 0.00043 0.00043 2.57371 R25 3.49973 -0.00153 -0.00100 -0.01239 -0.01339 3.48634 R26 2.06631 0.00017 0.00006 0.00095 0.00101 2.06732 R27 2.06771 0.00035 -0.00002 0.00041 0.00039 2.06810 R28 2.55776 0.00006 0.00002 -0.00148 -0.00147 2.55629 R29 2.73236 0.00061 -0.00001 0.00087 0.00086 2.73322 R30 1.90881 0.00075 -0.00008 0.00003 -0.00005 1.90876 R31 2.87275 0.00102 -0.00026 -0.00027 -0.00053 2.87221 R32 2.07353 -0.00023 -0.00008 -0.00054 -0.00062 2.07291 R33 2.06722 0.00004 0.00004 -0.00007 -0.00004 2.06718 R34 2.28059 0.00052 -0.00004 0.00004 -0.00001 2.28058 R35 2.56800 -0.00214 0.00083 0.00141 0.00223 2.57023 R36 1.84203 0.00141 -0.00024 -0.00040 -0.00063 1.84140 A1 1.91619 -0.00006 0.00040 0.00005 0.00045 1.91664 A2 1.92286 0.00008 0.00030 0.00085 0.00116 1.92401 A3 1.89437 -0.00010 0.00039 -0.00057 -0.00018 1.89420 A4 1.87130 0.00028 -0.00016 0.00091 0.00075 1.87205 A5 1.90774 -0.00006 -0.00061 -0.00136 -0.00196 1.90578 A6 1.98470 -0.00001 0.00010 0.00070 0.00080 1.98550 A7 2.00105 -0.00013 0.00003 0.00085 0.00088 2.00193 A8 1.82370 -0.00029 0.00111 0.00024 0.00135 1.82505 A9 1.87708 0.00020 -0.00039 -0.00121 -0.00160 1.87548 A10 2.17937 -0.00070 0.00056 0.00106 0.00158 2.18095 A11 1.97666 -0.00044 -0.00006 -0.00034 -0.00044 1.97622 A12 2.12564 0.00117 -0.00074 0.00019 -0.00059 2.12505 A13 1.84495 0.00016 -0.00014 -0.00034 -0.00048 1.84447 A14 2.01436 -0.00029 0.00083 0.00097 0.00179 2.01616 A15 1.86480 0.00015 -0.00052 0.00004 -0.00048 1.86432 A16 1.90718 0.00014 -0.00015 -0.00110 -0.00125 1.90593 A17 1.87629 0.00022 -0.00070 0.00062 -0.00009 1.87620 A18 1.93574 -0.00011 0.00043 -0.00066 -0.00024 1.93550 A19 1.85739 -0.00008 0.00001 0.00016 0.00017 1.85756 A20 1.93092 0.00032 0.00056 0.00394 0.00449 1.93541 A21 1.90081 0.00008 0.00008 0.00257 0.00265 1.90346 A22 1.94511 -0.00014 0.00028 -0.00049 -0.00021 1.94490 A23 1.85321 -0.00002 -0.00091 -0.00220 -0.00312 1.85009 A24 1.95394 -0.00020 0.00055 -0.00026 0.00028 1.95422 A25 1.87598 -0.00004 -0.00066 -0.00379 -0.00446 1.87152 A26 2.11972 0.00050 -0.00072 -0.00117 -0.00192 2.11780 A27 2.02546 -0.00161 0.00031 -0.00322 -0.00295 2.02251 A28 2.13800 0.00111 0.00038 0.00434 0.00469 2.14269 A29 2.16681 0.00046 0.00101 0.00163 0.00265 2.16947 A30 2.09902 0.00106 -0.00088 -0.00111 -0.00198 2.09704 A31 2.00748 -0.00157 0.00068 -0.00240 -0.00172 2.00576 A32 1.85955 0.00039 -0.00146 -0.00436 -0.00584 1.85370 A33 1.97820 0.00018 0.00047 0.00352 0.00399 1.98219 A34 1.88384 0.00003 0.00050 0.00421 0.00467 1.88851 A35 1.90108 -0.00079 0.00124 0.00430 0.00556 1.90664 A36 1.93480 0.00015 -0.00083 -0.00864 -0.00947 1.92533 A37 1.90636 0.00006 0.00001 0.00047 0.00048 1.90684 A38 2.10779 0.00290 -0.00028 0.00471 0.00443 2.11222 A39 2.01800 -0.00269 0.00015 -0.00363 -0.00348 2.01451 A40 2.15726 -0.00022 0.00015 -0.00101 -0.00087 2.15639 A41 1.99253 -0.00026 0.00113 0.00903 0.01014 2.00267 A42 1.89825 0.00029 -0.00097 -0.00312 -0.00410 1.89416 A43 1.92340 -0.00061 0.00170 0.00528 0.00699 1.93038 A44 1.92984 -0.00019 0.00209 -0.00083 0.00125 1.93109 A45 1.83211 0.00084 -0.00350 -0.00587 -0.00940 1.82270 A46 1.88443 -0.00007 -0.00055 -0.00515 -0.00569 1.87874 A47 1.68033 -0.00066 -0.00037 -0.00192 -0.00229 1.67804 A48 2.12547 0.00039 -0.00051 -0.00020 -0.00081 2.12466 A49 2.07256 -0.00041 -0.00025 -0.00243 -0.00279 2.06978 A50 2.06143 -0.00001 -0.00012 -0.00172 -0.00195 2.05948 A51 2.00767 0.00043 0.00012 -0.00028 -0.00015 2.00751 A52 1.95062 -0.00024 -0.00008 -0.00200 -0.00208 1.94855 A53 1.87383 -0.00023 -0.00036 -0.00050 -0.00087 1.87296 A54 1.86887 -0.00004 0.00018 0.00162 0.00180 1.87066 A55 1.89060 -0.00003 -0.00003 0.00001 -0.00002 1.89058 A56 1.86682 0.00010 0.00018 0.00131 0.00149 1.86831 A57 2.16227 -0.00109 0.00100 0.00292 0.00392 2.16619 A58 1.96793 0.00057 -0.00051 -0.00118 -0.00169 1.96624 A59 2.15274 0.00053 -0.00046 -0.00168 -0.00215 2.15059 A60 1.85082 0.00032 -0.00033 -0.00008 -0.00041 1.85041 D1 -0.65416 -0.00002 0.00196 -0.00519 -0.00323 -0.65739 D2 -2.83297 -0.00001 0.00241 -0.00598 -0.00357 -2.83654 D3 1.35255 -0.00021 0.00327 -0.00394 -0.00067 1.35189 D4 -2.73955 0.00009 0.00104 -0.00505 -0.00401 -2.74356 D5 1.36483 0.00010 0.00149 -0.00584 -0.00435 1.36047 D6 -0.73284 -0.00010 0.00235 -0.00380 -0.00145 -0.73429 D7 0.34548 -0.00034 -0.00463 -0.01440 -0.01904 0.32644 D8 -2.85449 0.00038 -0.01051 0.00326 -0.00725 -2.86174 D9 2.46669 -0.00029 -0.00551 -0.01492 -0.02043 2.44626 D10 -0.73329 0.00042 -0.01138 0.00274 -0.00864 -0.74193 D11 -1.76629 -0.00031 -0.00525 -0.01579 -0.02103 -1.78733 D12 1.31692 0.00040 -0.01112 0.00187 -0.00925 1.30767 D13 -2.79958 -0.00022 0.00165 -0.03539 -0.03374 -2.83332 D14 -0.71465 -0.00002 0.00090 -0.03399 -0.03309 -0.74774 D15 1.28824 0.00003 0.00056 -0.03432 -0.03376 1.25448 D16 1.38244 -0.00045 0.00229 -0.03614 -0.03385 1.34859 D17 -2.81581 -0.00025 0.00154 -0.03473 -0.03320 -2.84901 D18 -0.81292 -0.00020 0.00120 -0.03507 -0.03387 -0.84679 D19 -0.63714 -0.00014 0.00115 -0.03613 -0.03497 -0.67211 D20 1.44779 0.00006 0.00040 -0.03472 -0.03432 1.41347 D21 -2.83250 0.00011 0.00006 -0.03506 -0.03499 -2.86749 D22 -3.09076 -0.00036 0.00257 -0.01136 -0.00880 -3.09957 D23 -0.00552 0.00025 -0.00308 0.00571 0.00264 -0.00288 D24 2.93422 0.00021 -0.00798 -0.02497 -0.03295 2.90127 D25 0.90366 -0.00000 -0.00724 -0.02607 -0.03331 0.87035 D26 -1.16300 0.00009 -0.00664 -0.02273 -0.02937 -1.19237 D27 0.85562 0.00005 -0.00733 -0.02607 -0.03340 0.82222 D28 -1.17494 -0.00016 -0.00659 -0.02717 -0.03376 -1.20870 D29 3.04158 -0.00007 -0.00599 -0.02383 -0.02982 3.01176 D30 -1.16833 0.00007 -0.00717 -0.02626 -0.03343 -1.20175 D31 3.08430 -0.00013 -0.00642 -0.02736 -0.03379 3.05051 D32 1.01763 -0.00005 -0.00583 -0.02402 -0.02984 0.98779 D33 -1.01613 0.00041 0.01808 0.07506 0.09316 -0.92297 D34 2.12897 -0.00008 0.02096 0.08927 0.11023 2.23919 D35 1.04374 0.00067 0.01793 0.07893 0.09688 1.14062 D36 -2.09435 0.00017 0.02082 0.09315 0.11395 -1.98040 D37 3.08610 0.00050 0.01688 0.07292 0.08981 -3.10728 D38 -0.05199 0.00000 0.01977 0.08713 0.10688 0.05489 D39 2.98958 0.00035 -0.00055 0.00032 -0.00025 2.98932 D40 0.00617 0.00089 -0.00750 0.01558 0.00805 0.01422 D41 -0.14847 -0.00015 0.00237 0.01471 0.01710 -0.13137 D42 -3.13188 0.00040 -0.00457 0.02996 0.02541 -3.10648 D43 -2.51098 -0.00059 -0.01374 -0.06856 -0.08230 -2.59328 D44 1.68166 0.00002 -0.01458 -0.07306 -0.08762 1.59404 D45 -0.43208 -0.00019 -0.01524 -0.07885 -0.09410 -0.52619 D46 0.47990 -0.00090 -0.00725 -0.08302 -0.09026 0.38964 D47 -1.61065 -0.00029 -0.00809 -0.08751 -0.09559 -1.70623 D48 2.55880 -0.00050 -0.00875 -0.09330 -0.10207 2.45673 D49 -0.49990 0.00011 0.00832 0.07835 0.08670 -0.41320 D50 2.65884 0.00050 0.00710 0.07363 0.08075 2.73960 D51 1.63990 0.00011 0.00872 0.08244 0.09117 1.73107 D52 -1.48454 0.00050 0.00751 0.07772 0.08522 -1.39932 D53 -2.54526 -0.00023 0.00902 0.08044 0.08944 -2.45582 D54 0.61348 0.00016 0.00781 0.07571 0.08349 0.69698 D55 -1.40827 -0.00002 -0.01212 -0.06003 -0.07212 -1.48039 D56 0.75587 -0.00022 -0.00933 -0.05709 -0.06641 0.68946 D57 2.81843 -0.00049 -0.00958 -0.06214 -0.07173 2.74671 D58 2.80823 -0.00008 -0.01141 -0.05966 -0.07105 2.73718 D59 -1.31081 -0.00028 -0.00862 -0.05672 -0.06534 -1.37616 D60 0.75175 -0.00055 -0.00887 -0.06176 -0.07066 0.68109 D61 0.69274 0.00018 -0.01117 -0.05202 -0.06318 0.62956 D62 2.85688 -0.00002 -0.00838 -0.04909 -0.05747 2.79941 D63 -1.36374 -0.00029 -0.00863 -0.05413 -0.06278 -1.42653 D64 2.98883 -0.00059 -0.00056 -0.01520 -0.01576 2.97307 D65 0.08402 -0.00044 0.00389 0.00640 0.01028 0.09430 D66 -0.13507 -0.00023 -0.00180 -0.02014 -0.02193 -0.15699 D67 -3.03987 -0.00007 0.00265 0.00146 0.00411 -3.03577 D68 0.45726 0.00002 0.03086 0.07309 0.10398 0.56124 D69 -1.68983 -0.00003 0.02969 0.07119 0.10088 -1.58895 D70 2.56532 -0.00031 0.03124 0.08085 0.11206 2.67738 D71 -2.07305 0.00032 0.01042 0.05720 0.06762 -2.00543 D72 2.07434 0.00024 0.01015 0.05685 0.06699 2.14134 D73 0.03239 0.00039 0.01019 0.05667 0.06686 0.09925 D74 0.83321 0.00011 0.00598 0.03564 0.04162 0.87483 D75 -1.30258 0.00003 0.00571 0.03529 0.04100 -1.26158 D76 2.93865 0.00018 0.00575 0.03511 0.04086 2.97951 D77 -3.08511 -0.00022 0.00639 0.01521 0.02160 -3.06351 D78 0.03347 0.00026 0.00777 0.01822 0.02600 0.05947 D79 -0.90595 -0.00026 0.00651 0.01368 0.02019 -0.88576 D80 2.21264 0.00022 0.00789 0.01669 0.02458 2.23722 D81 1.10185 -0.00018 0.00680 0.01603 0.02283 1.12468 D82 -2.06276 0.00030 0.00818 0.01904 0.02722 -2.03553 D83 -3.12920 -0.00027 -0.00086 -0.00268 -0.00353 -3.13272 D84 -0.01047 0.00018 0.00054 0.00038 0.00092 -0.00955 Item Value Threshold Converged? Maximum Force 0.003739 0.002500 NO RMS Force 0.000652 0.001667 YES Maximum Displacement 0.550975 0.010000 NO RMS Displacement 0.101579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459305 0.000000 3 C 2.401801 1.523164 0.000000 4 O 2.707101 2.428601 1.210454 0.000000 5 O 3.614129 2.408760 1.359607 2.246347 0.000000 6 C 2.449187 1.544878 2.583292 3.644889 2.874474 7 C 3.831620 2.606245 3.328089 4.529502 3.006286 8 C 4.910003 3.918899 4.744003 5.919404 4.395019 9 O 5.062997 4.348332 5.444475 6.571564 5.340704 10 N 6.028385 4.944500 5.474955 6.639653 4.832763 11 C 7.309083 6.317206 6.912453 8.067902 6.275369 12 C 8.412452 7.268885 7.650297 8.800116 6.785327 13 O 8.366824 7.124426 7.267554 8.372212 6.245011 14 C 7.742871 6.941096 7.506621 8.578113 6.963787 15 S 7.512621 7.019253 7.846377 8.860809 7.613014 16 N 9.607186 8.491655 8.953010 10.117683 8.106048 17 C 10.828580 9.642072 9.963879 11.105104 8.994515 18 C 11.905667 10.786933 11.094528 12.209348 10.139501 19 O 13.020702 11.867917 12.104653 13.202769 11.090311 20 O 11.614783 10.614500 11.007695 12.110603 10.161528 21 H 1.017054 2.042114 2.432592 2.280944 3.778720 22 H 1.016414 2.046666 3.271573 3.632662 4.409509 23 H 2.159995 1.109581 2.097946 2.970581 2.735841 24 H 4.265235 3.226179 1.874623 2.261883 0.974441 25 H 2.522293 2.136467 3.468732 4.416742 3.936239 26 H 2.787788 2.168280 2.747678 3.668288 2.968291 27 H 4.014477 2.777498 3.632701 4.809829 3.394241 28 H 4.311441 2.949183 3.146136 4.329690 2.397315 29 H 6.200336 4.991486 5.244299 6.382385 4.386832 30 H 7.463810 6.536871 7.326476 8.505881 6.808168 31 H 7.500801 6.698487 7.077495 8.082474 6.486000 32 H 8.837023 8.019818 8.552650 9.624145 7.945697 33 H 9.774886 8.757160 9.360740 10.535459 8.626952 34 H 11.354884 10.139786 10.509773 11.670460 9.543169 35 H 10.648245 9.397256 9.558922 10.662728 8.493380 36 H 12.462610 11.491845 11.862101 12.944402 11.014368 37 H 6.324459 5.845799 6.809389 7.844930 6.691538 6 7 8 9 10 6 C 0.000000 7 C 1.536482 0.000000 8 C 2.519817 1.523070 0.000000 9 O 2.950481 2.407985 1.234187 0.000000 10 N 3.579731 2.442160 1.356657 2.275114 0.000000 11 C 4.885575 3.828054 2.486646 2.853231 1.455239 12 C 5.964420 4.710610 3.646337 4.232370 2.396405 13 O 5.961956 4.669247 3.949405 4.810458 2.649456 14 C 5.428184 4.723983 3.378788 3.531965 2.515584 15 S 5.481936 5.169291 3.777754 3.348785 3.552795 16 N 7.167448 5.901882 4.733899 5.088793 3.610803 17 C 8.387097 7.062959 6.028826 6.485180 4.836524 18 C 9.457434 8.239388 7.110504 7.484300 5.882822 19 O 10.573574 9.327758 8.256390 8.668671 7.007781 20 O 9.193727 8.125043 6.864338 7.098502 5.689835 21 H 3.324535 4.619066 5.814507 6.041185 6.883050 22 H 2.798916 4.084908 5.019446 4.950419 6.258119 23 H 2.155527 2.682510 4.058954 4.463588 5.124016 24 H 3.801841 3.944369 5.285604 6.272883 5.592980 25 H 1.094980 2.138108 2.625854 2.559136 3.876513 26 H 1.095943 2.182448 2.850493 3.345187 3.642658 27 H 2.161560 1.099284 2.109808 2.718453 3.079271 28 H 2.186857 1.092850 2.181610 3.301267 2.533305 29 H 3.795183 2.578615 2.061956 3.176039 1.014297 30 H 5.118286 4.067674 2.623994 2.573856 2.076799 31 H 5.236640 4.653756 3.544497 3.942357 2.621587 32 H 6.513397 5.743469 4.384233 4.495906 3.419212 33 H 7.367677 6.193077 4.873590 4.982394 3.907259 34 H 8.941497 7.547087 6.552258 6.949124 5.468405 35 H 8.228828 6.881879 6.032350 6.679423 4.773088 36 H 10.057620 9.034994 7.767232 7.975591 6.593944 37 H 4.328423 4.087198 2.742378 2.097495 2.964058 11 12 13 14 15 11 C 0.000000 12 C 1.540581 0.000000 13 O 2.414213 1.227288 0.000000 14 C 1.550929 2.520642 3.308593 0.000000 15 S 2.864320 4.173443 5.061198 1.844893 0.000000 16 N 2.455566 1.361948 2.282281 3.161178 4.622140 17 C 3.817712 2.453377 2.814184 4.394670 5.938945 18 C 4.710528 3.528938 3.923389 4.824830 6.265888 19 O 5.889278 4.632591 4.856634 5.994090 7.436953 20 O 4.379743 3.573109 4.208809 4.098519 5.338722 21 H 8.209900 9.243546 9.109745 8.663952 8.493682 22 H 7.456182 8.634055 8.708768 7.931461 7.538404 23 H 6.485901 7.348768 7.209169 7.319324 7.463473 24 H 7.008029 7.396120 6.733778 7.647867 8.386090 25 H 4.992482 6.245920 6.446855 5.458928 5.170416 26 H 4.888851 5.978109 5.929828 5.150717 5.207864 27 H 4.343691 5.124502 5.119470 5.442221 5.845470 28 H 3.981334 4.563388 4.241263 4.894147 5.661689 29 H 2.095344 2.421890 2.171721 3.079638 4.376800 30 H 1.095247 2.178184 3.217552 2.173757 2.877730 31 H 2.163429 2.897937 3.303871 1.093979 2.454282 32 H 2.190345 2.611857 3.489197 1.094391 2.368082 33 H 2.559074 2.047375 3.163148 3.043097 4.180475 34 H 4.500535 3.201259 3.562054 5.255860 6.681248 35 H 4.017073 2.493243 2.335210 4.660816 6.368789 36 H 5.285732 4.521115 5.090912 4.841229 5.960714 37 H 2.747518 4.268408 5.073895 2.401619 1.352731 16 17 18 19 20 16 N 0.000000 17 C 1.446358 0.000000 18 C 2.502344 1.519910 0.000000 19 O 3.635218 2.413302 1.206832 0.000000 20 O 2.657286 2.398479 1.360108 2.259393 0.000000 21 H 10.466793 11.644557 12.744921 13.837605 12.496941 22 H 9.749910 11.023540 12.119446 13.258928 11.805780 23 H 8.508631 9.628316 10.871774 11.935270 10.801404 24 H 8.726751 9.517435 10.633272 11.527591 10.702230 25 H 7.337819 8.650055 9.684413 10.841343 9.325434 26 H 7.228945 8.426351 9.372360 10.480009 9.020781 27 H 6.198094 7.329834 8.613462 9.682080 8.600841 28 H 5.841264 6.850020 8.038104 9.060318 8.034579 29 H 3.761382 4.767994 5.858717 6.902317 5.826857 30 H 2.628300 4.067453 4.996358 6.183882 4.653330 31 H 3.775092 4.841280 5.224746 6.324739 4.550175 32 H 2.811536 3.872055 4.011870 5.156664 3.116843 33 H 1.010073 2.117520 2.772788 3.929726 2.564057 34 H 2.113189 1.096937 2.120940 2.669437 3.147502 35 H 2.056759 1.093905 2.133561 2.763352 3.085989 36 H 3.627932 3.221160 1.879079 2.291385 0.974427 37 H 4.923031 6.336418 6.944809 8.146698 6.208045 21 22 23 24 25 21 H 0.000000 22 H 1.650615 0.000000 23 H 2.567583 2.366732 0.000000 24 H 4.242728 5.130820 3.552362 0.000000 25 H 3.521968 2.492196 2.586003 4.861555 0.000000 26 H 3.598199 3.336728 3.051269 3.761667 1.754691 27 H 4.738421 4.086584 2.399331 4.327321 2.520065 28 H 4.952827 4.756692 3.061129 3.227393 3.059877 29 H 6.960884 6.560454 5.168591 5.035231 4.339363 30 H 8.402025 7.462686 6.590869 7.615560 5.026245 31 H 8.366115 7.821313 7.195070 7.080610 5.428578 32 H 9.756977 9.016532 8.370276 8.592458 6.538607 33 H 10.683037 9.834359 8.786193 9.311550 7.391097 34 H 12.164114 11.490391 10.014305 10.083751 9.170169 35 H 11.404405 10.930146 9.393706 8.928326 8.626054 36 H 13.345979 12.665672 11.715977 11.528465 10.181459 37 H 7.324082 6.280506 6.233469 7.535688 3.908862 26 27 28 29 30 26 H 0.000000 27 H 3.078001 0.000000 28 H 2.519933 1.764783 0.000000 29 H 3.791133 3.241508 2.222236 0.000000 30 H 5.293873 4.369043 4.444659 2.891501 0.000000 31 H 4.773892 5.522679 4.652352 2.911416 3.045006 32 H 6.234845 6.408502 5.857185 3.872321 2.662903 33 H 7.442182 6.472061 6.297527 4.287704 2.409102 34 H 9.094787 7.665183 7.371797 5.429501 4.543488 35 H 8.233395 7.182600 6.505468 4.476133 4.479402 36 H 9.830897 9.543293 8.933632 6.719663 5.563987 37 H 4.216215 4.691813 4.751640 3.902065 2.603425 31 32 33 34 35 31 H 0.000000 32 H 1.766422 0.000000 33 H 3.878028 2.571657 0.000000 34 H 5.797552 4.772436 2.586073 0.000000 35 H 4.885798 4.277519 2.961301 1.761653 0.000000 36 H 5.225065 3.798347 3.491446 3.872672 3.837026 37 H 2.923924 3.255788 4.580550 6.983183 6.686288 36 37 36 H 0.000000 37 H 6.942795 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.980870 0.904145 0.196207 2 6 0 4.971047 -0.127271 0.410709 3 6 0 5.317495 -1.295869 -0.502735 4 8 0 6.401313 -1.483648 -1.007983 5 8 0 4.290567 -2.171879 -0.665697 6 6 0 3.568933 0.478922 0.179940 7 6 0 2.396194 -0.325143 0.762123 8 6 0 1.121744 0.508649 0.779824 9 8 0 1.093207 1.626559 1.302012 10 7 0 0.030906 -0.064920 0.212720 11 6 0 -1.315464 0.482317 0.287151 12 6 0 -2.271894 -0.725346 0.273617 13 8 0 -1.926510 -1.800337 -0.207359 14 6 0 -1.667340 1.426237 -0.892077 15 16 0 -1.127619 3.176134 -0.668042 16 7 0 -3.502813 -0.502399 0.812167 17 6 0 -4.573478 -1.466898 0.688192 18 6 0 -5.766843 -1.001089 -0.129748 19 8 0 -6.780071 -1.640747 -0.273446 20 8 0 -5.582160 0.233513 -0.669696 21 1 0 6.891252 0.472043 0.058760 22 1 0 6.033487 1.518181 1.004469 23 1 0 4.982963 -0.558918 1.432819 24 1 0 4.640155 -2.885544 -1.229618 25 1 0 3.565566 1.462051 0.662049 26 1 0 3.425863 0.658666 -0.891655 27 1 0 2.613777 -0.568421 1.811836 28 1 0 2.258557 -1.271078 0.232422 29 1 0 0.091671 -0.998789 -0.178425 30 1 0 -1.409902 1.031583 1.229995 31 1 0 -1.245788 1.007181 -1.810487 32 1 0 -2.751890 1.490034 -1.023878 33 1 0 -3.740569 0.435242 1.102940 34 1 0 -4.954166 -1.777099 1.669071 35 1 0 -4.155496 -2.357606 0.210113 36 1 0 -6.398859 0.437245 -1.160616 37 1 0 -0.020587 2.894574 0.056586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5838238 0.1004256 0.0900128 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1680.0251599975 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12900414 A.U. after 13 cycles Convg = 0.7554D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003090071 RMS 0.000721225 Step number 21 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 5.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00221 0.00232 0.00438 0.00532 Eigenvalues --- 0.00751 0.00811 0.00963 0.01410 0.01591 Eigenvalues --- 0.01701 0.01957 0.02282 0.02312 0.02562 Eigenvalues --- 0.02990 0.03371 0.03444 0.03815 0.03970 Eigenvalues --- 0.03978 0.04161 0.04271 0.04355 0.04578 Eigenvalues --- 0.04734 0.04929 0.05127 0.05421 0.05465 Eigenvalues --- 0.05577 0.05630 0.05861 0.06919 0.07021 Eigenvalues --- 0.07385 0.08802 0.09456 0.10712 0.11859 Eigenvalues --- 0.12728 0.12956 0.13887 0.14232 0.15689 Eigenvalues --- 0.15980 0.16013 0.16042 0.16126 0.16451 Eigenvalues --- 0.16554 0.18191 0.18585 0.18696 0.19404 Eigenvalues --- 0.21567 0.21936 0.22097 0.22271 0.22978 Eigenvalues --- 0.24110 0.24835 0.24875 0.25026 0.25139 Eigenvalues --- 0.25455 0.25973 0.26081 0.27001 0.27203 Eigenvalues --- 0.27487 0.30115 0.30178 0.33635 0.34184 Eigenvalues --- 0.34209 0.34262 0.34313 0.34328 0.34384 Eigenvalues --- 0.34489 0.34615 0.34646 0.34929 0.35675 Eigenvalues --- 0.36735 0.38057 0.38860 0.39282 0.43899 Eigenvalues --- 0.43919 0.46402 0.48914 0.60955 0.61229 Eigenvalues --- 0.63201 0.68040 0.68634 0.76643 0.77141 Eigenvalues --- 0.92124 0.92467 0.93671 0.94076 1.00454 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.471 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.63659 -0.90963 0.27305 Cosine: 0.993 > 0.840 Length: 1.086 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.12153297 RMS(Int)= 0.00469470 Iteration 2 RMS(Cart)= 0.00881520 RMS(Int)= 0.00004728 Iteration 3 RMS(Cart)= 0.00003133 RMS(Int)= 0.00004217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75769 0.00006 0.00127 -0.00049 0.00078 2.75846 R2 1.92195 0.00020 0.00008 0.00009 0.00017 1.92212 R3 1.92074 0.00004 0.00016 -0.00014 0.00002 1.92077 R4 2.87836 0.00110 -0.00098 0.00071 -0.00027 2.87809 R5 2.91940 -0.00001 -0.00047 0.00084 0.00038 2.91977 R6 2.09680 0.00018 -0.00044 0.00049 0.00005 2.09685 R7 2.28743 0.00092 0.00041 0.00096 0.00136 2.28879 R8 2.56928 -0.00248 -0.00007 -0.00308 -0.00315 2.56613 R9 1.84143 0.00166 -0.00007 0.00154 0.00146 1.84289 R10 2.90353 0.00005 -0.00159 -0.00257 -0.00416 2.89937 R11 2.06921 0.00003 0.00007 -0.00026 -0.00019 2.06902 R12 2.07103 0.00006 -0.00014 0.00026 0.00012 2.07116 R13 2.87819 0.00082 0.00133 0.00376 0.00509 2.88328 R14 2.07734 -0.00011 0.00066 0.00149 0.00215 2.07950 R15 2.06519 -0.00013 0.00027 -0.00045 -0.00019 2.06500 R16 2.33228 -0.00165 -0.00069 -0.00176 -0.00246 2.32982 R17 2.56371 0.00303 0.00136 0.00223 0.00360 2.56730 R18 2.75000 -0.00211 0.00125 -0.00075 0.00050 2.75050 R19 1.91674 -0.00032 0.00139 0.00108 0.00247 1.91921 R20 2.91128 -0.00023 0.00087 0.00000 0.00087 2.91214 R21 2.93083 -0.00116 0.00357 0.00077 0.00434 2.93518 R22 2.06972 0.00033 0.00043 0.00095 0.00138 2.07109 R23 2.31924 -0.00036 -0.00007 -0.00070 -0.00077 2.31847 R24 2.57371 0.00031 0.00026 0.00188 0.00214 2.57585 R25 3.48634 0.00011 -0.00733 -0.00447 -0.01180 3.47455 R26 2.06732 -0.00009 0.00058 -0.00010 0.00049 2.06781 R27 2.06810 0.00020 0.00033 0.00006 0.00039 2.06849 R28 2.55629 0.00061 -0.00090 0.00150 0.00060 2.55689 R29 2.73322 0.00024 0.00065 0.00075 0.00140 2.73462 R30 1.90876 0.00095 0.00012 0.00143 0.00155 1.91031 R31 2.87221 0.00149 0.00012 0.00338 0.00349 2.87571 R32 2.07291 -0.00029 -0.00028 -0.00163 -0.00191 2.07100 R33 2.06718 0.00006 -0.00010 0.00046 0.00036 2.06755 R34 2.28058 0.00037 0.00008 0.00079 0.00087 2.28145 R35 2.57023 -0.00269 0.00015 -0.00423 -0.00408 2.56615 R36 1.84140 0.00171 0.00002 0.00175 0.00176 1.84316 A1 1.91664 0.00000 -0.00042 0.00049 0.00008 1.91672 A2 1.92401 -0.00025 0.00026 -0.00188 -0.00162 1.92239 A3 1.89420 0.00002 -0.00083 0.00063 -0.00019 1.89401 A4 1.87205 -0.00009 0.00043 0.00063 0.00106 1.87311 A5 1.90578 -0.00022 -0.00050 -0.00366 -0.00416 1.90161 A6 1.98550 0.00001 0.00021 -0.00043 -0.00022 1.98528 A7 2.00193 0.00046 0.00095 0.00389 0.00484 2.00677 A8 1.82505 -0.00028 -0.00066 -0.00028 -0.00093 1.82411 A9 1.87548 0.00013 -0.00038 0.00011 -0.00027 1.87521 A10 2.18095 -0.00103 -0.00020 -0.00132 -0.00155 2.17940 A11 1.97622 0.00020 0.00012 -0.00014 -0.00005 1.97617 A12 2.12505 0.00083 0.00069 0.00038 0.00104 2.12609 A13 1.84447 0.00008 -0.00001 0.00019 0.00018 1.84465 A14 2.01616 0.00047 0.00002 0.00697 0.00698 2.02314 A15 1.86432 -0.00005 0.00038 -0.00220 -0.00183 1.86249 A16 1.90593 -0.00017 -0.00052 -0.00183 -0.00235 1.90358 A17 1.87620 -0.00015 0.00085 -0.00214 -0.00129 1.87492 A18 1.93550 -0.00014 -0.00069 -0.00020 -0.00090 1.93461 A19 1.85756 0.00003 0.00005 -0.00131 -0.00127 1.85630 A20 1.93541 0.00011 0.00199 0.00181 0.00379 1.93920 A21 1.90346 -0.00006 0.00173 0.00182 0.00354 1.90699 A22 1.94490 0.00017 -0.00067 0.00211 0.00145 1.94635 A23 1.85009 0.00025 -0.00066 0.00281 0.00212 1.85221 A24 1.95422 -0.00039 -0.00066 -0.00359 -0.00425 1.94997 A25 1.87152 -0.00008 -0.00179 -0.00503 -0.00683 1.86469 A26 2.11780 0.00110 -0.00003 0.00348 0.00345 2.12125 A27 2.02251 -0.00157 -0.00254 -0.00556 -0.00810 2.01440 A28 2.14269 0.00049 0.00242 0.00199 0.00442 2.14710 A29 2.16947 0.00064 -0.00023 0.00467 0.00439 2.17385 A30 2.09704 0.00129 0.00009 0.00603 0.00605 2.10309 A31 2.00576 -0.00198 -0.00237 -0.01210 -0.01452 1.99124 A32 1.85370 0.00084 -0.00157 0.00096 -0.00060 1.85310 A33 1.98219 -0.00024 0.00216 -0.00326 -0.00111 1.98108 A34 1.88851 0.00014 0.00229 0.00914 0.01143 1.89994 A35 1.90664 -0.00087 0.00162 -0.00218 -0.00057 1.90606 A36 1.92533 0.00004 -0.00492 -0.00454 -0.00946 1.91588 A37 1.90684 0.00012 0.00013 -0.00021 -0.00012 1.90672 A38 2.11222 0.00309 0.00362 0.00947 0.01309 2.12531 A39 2.01451 -0.00260 -0.00287 -0.00752 -0.01039 2.00413 A40 2.15639 -0.00050 -0.00074 -0.00195 -0.00268 2.15371 A41 2.00267 -0.00116 0.00485 -0.00084 0.00401 2.00668 A42 1.89416 0.00045 -0.00125 -0.00538 -0.00663 1.88753 A43 1.93038 -0.00108 0.00181 -0.00286 -0.00108 1.92930 A44 1.93109 0.00030 -0.00272 0.00880 0.00609 1.93718 A45 1.82270 0.00150 -0.00013 0.00304 0.00287 1.82557 A46 1.87874 0.00005 -0.00292 -0.00258 -0.00554 1.87320 A47 1.67804 -0.00075 -0.00117 -0.00249 -0.00366 1.67438 A48 2.12466 0.00034 0.00028 -0.00061 -0.00060 2.12406 A49 2.06978 -0.00038 -0.00144 -0.00571 -0.00742 2.06235 A50 2.05948 0.00002 -0.00109 -0.00160 -0.00298 2.05649 A51 2.00751 0.00081 -0.00024 0.00351 0.00328 2.01079 A52 1.94855 -0.00027 -0.00128 -0.00030 -0.00159 1.94695 A53 1.87296 -0.00033 -0.00001 -0.00344 -0.00345 1.86952 A54 1.87066 -0.00018 0.00086 0.00154 0.00239 1.87306 A55 1.89058 -0.00022 0.00009 -0.00266 -0.00257 1.88801 A56 1.86831 0.00016 0.00067 0.00114 0.00181 1.87013 A57 2.16619 -0.00189 0.00096 -0.00604 -0.00514 2.16105 A58 1.96624 0.00101 -0.00032 0.00377 0.00338 1.96962 A59 2.15059 0.00089 -0.00062 0.00261 0.00192 2.15251 A60 1.85041 0.00026 0.00036 0.00061 0.00097 1.85138 D1 -0.65739 0.00018 -0.00551 0.01259 0.00708 -0.65030 D2 -2.83654 -0.00019 -0.00663 0.00969 0.00305 -2.83348 D3 1.35189 -0.00021 -0.00592 0.01242 0.00649 1.35838 D4 -2.74356 0.00032 -0.00439 0.01267 0.00828 -2.73528 D5 1.36047 -0.00006 -0.00552 0.00977 0.00425 1.36472 D6 -0.73429 -0.00008 -0.00481 0.01250 0.00769 -0.72660 D7 0.32644 -0.00006 -0.00264 -0.02756 -0.03022 0.29622 D8 -2.86174 0.00002 0.01148 -0.05366 -0.04217 -2.90392 D9 2.44626 -0.00011 -0.00236 -0.02926 -0.03163 2.41463 D10 -0.74193 -0.00003 0.01176 -0.05536 -0.04358 -0.78551 D11 -1.78733 0.00011 -0.00276 -0.02724 -0.03000 -1.81733 D12 1.30767 0.00019 0.01137 -0.05333 -0.04195 1.26572 D13 -2.83332 0.00003 -0.02295 0.00907 -0.01389 -2.84721 D14 -0.74774 0.00009 -0.02159 0.00907 -0.01252 -0.76026 D15 1.25448 0.00001 -0.02159 0.00549 -0.01611 1.23838 D16 1.34859 -0.00000 -0.02377 0.00834 -0.01543 1.33316 D17 -2.84901 0.00005 -0.02242 0.00834 -0.01407 -2.86308 D18 -0.84679 -0.00003 -0.02242 0.00476 -0.01765 -0.86444 D19 -0.67211 -0.00001 -0.02324 0.00638 -0.01686 -0.68897 D20 1.41347 0.00005 -0.02189 0.00639 -0.01550 1.39797 D21 -2.86749 -0.00003 -0.02189 0.00280 -0.01908 -2.88657 D22 -3.09957 0.00001 -0.00850 0.01307 0.00459 -3.09497 D23 -0.00288 0.00003 0.00512 -0.01212 -0.00702 -0.00990 D24 2.90127 0.00025 -0.01035 -0.02122 -0.03157 2.86970 D25 0.87035 -0.00008 -0.01172 -0.02676 -0.03848 0.83186 D26 -1.19237 -0.00005 -0.01020 -0.02298 -0.03318 -1.22555 D27 0.82222 0.00014 -0.01145 -0.02124 -0.03269 0.78953 D28 -1.20870 -0.00019 -0.01282 -0.02678 -0.03961 -1.24831 D29 3.01176 -0.00016 -0.01130 -0.02300 -0.03430 2.97746 D30 -1.20175 0.00027 -0.01163 -0.01833 -0.02996 -1.23171 D31 3.05051 -0.00006 -0.01300 -0.02387 -0.03687 3.01364 D32 0.98779 -0.00003 -0.01148 -0.02009 -0.03156 0.95623 D33 -0.92297 0.00051 0.03213 0.10540 0.13752 -0.78545 D34 2.23919 -0.00018 0.03738 0.11010 0.14748 2.38667 D35 1.14062 0.00064 0.03485 0.11019 0.14504 1.28566 D36 -1.98040 -0.00005 0.04011 0.11489 0.15500 -1.82540 D37 -3.10728 0.00049 0.03196 0.10395 0.13592 -2.97136 D38 0.05489 -0.00020 0.03722 0.10865 0.14588 0.20076 D39 2.98932 0.00018 0.00121 -0.00099 0.00016 2.98948 D40 0.01422 0.00075 0.01937 0.01070 0.03014 0.04436 D41 -0.13137 -0.00052 0.00660 0.00376 0.01030 -0.12107 D42 -3.10648 0.00004 0.02476 0.01546 0.04028 -3.06619 D43 -2.59328 -0.00046 -0.03268 -0.05241 -0.08514 -2.67842 D44 1.59404 0.00020 -0.03490 -0.04844 -0.08338 1.51065 D45 -0.52619 0.00010 -0.03809 -0.05256 -0.09071 -0.61690 D46 0.38964 -0.00073 -0.04973 -0.06209 -0.11178 0.27786 D47 -1.70623 -0.00007 -0.05195 -0.05812 -0.11001 -1.81625 D48 2.45673 -0.00016 -0.05514 -0.06224 -0.11734 2.33939 D49 -0.41320 0.00017 0.04463 0.02796 0.07259 -0.34061 D50 2.73960 0.00053 0.04290 0.02788 0.07077 2.81037 D51 1.73107 -0.00011 0.04720 0.02337 0.07057 1.80164 D52 -1.39932 0.00025 0.04547 0.02330 0.06875 -1.33057 D53 -2.45582 -0.00049 0.04533 0.01893 0.06428 -2.39155 D54 0.69698 -0.00013 0.04360 0.01886 0.06246 0.75943 D55 -1.48039 -0.00003 -0.02476 -0.11435 -0.13910 -1.61950 D56 0.68946 -0.00011 -0.02581 -0.10761 -0.13343 0.55603 D57 2.74671 -0.00040 -0.02907 -0.11564 -0.14471 2.60200 D58 2.73718 -0.00034 -0.02525 -0.11201 -0.13726 2.59992 D59 -1.37616 -0.00042 -0.02630 -0.10528 -0.13159 -1.50774 D60 0.68109 -0.00071 -0.02956 -0.11330 -0.14286 0.53823 D61 0.62956 0.00008 -0.02031 -0.10498 -0.12528 0.50428 D62 2.79941 -0.00000 -0.02135 -0.09825 -0.11961 2.67980 D63 -1.42653 -0.00030 -0.02462 -0.10627 -0.13089 -1.55741 D64 2.97307 -0.00050 -0.00966 -0.03618 -0.04581 2.92726 D65 0.09430 -0.00039 0.00025 -0.00110 -0.00091 0.09339 D66 -0.15699 -0.00016 -0.01149 -0.03634 -0.04778 -0.20477 D67 -3.03577 -0.00004 -0.00158 -0.00126 -0.00287 -3.03864 D68 0.56124 0.00028 0.01768 0.13428 0.15194 0.71318 D69 -1.58895 0.00031 0.01778 0.13508 0.15289 -1.43607 D70 2.67738 -0.00070 0.02261 0.13234 0.15495 2.83232 D71 -2.00543 0.00033 0.02761 0.07252 0.10014 -1.90530 D72 2.14134 0.00018 0.02768 0.06800 0.09569 2.23702 D73 0.09925 0.00033 0.02757 0.06887 0.09644 0.19569 D74 0.87483 0.00016 0.01771 0.03703 0.05473 0.92956 D75 -1.26158 0.00001 0.01777 0.03252 0.05028 -1.21130 D76 2.97951 0.00016 0.01767 0.03338 0.05104 3.03055 D77 -3.06351 -0.00023 0.00298 0.03339 0.03638 -3.02713 D78 0.05947 0.00018 0.00443 0.05329 0.05770 0.11716 D79 -0.88576 -0.00016 0.00181 0.03666 0.03848 -0.84728 D80 2.23722 0.00025 0.00326 0.05656 0.05980 2.29702 D81 1.12468 -0.00017 0.00307 0.03745 0.04054 1.16522 D82 -2.03553 0.00024 0.00452 0.05735 0.06186 -1.97367 D83 -3.13272 -0.00026 -0.00125 -0.01293 -0.01422 3.13625 D84 -0.00955 0.00012 0.00020 0.00666 0.00690 -0.00266 Item Value Threshold Converged? Maximum Force 0.003090 0.002500 NO RMS Force 0.000721 0.001667 YES Maximum Displacement 0.655486 0.010000 NO RMS Displacement 0.121670 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459716 0.000000 3 C 2.402951 1.523020 0.000000 4 O 2.702481 2.428126 1.211176 0.000000 5 O 3.618698 2.407238 1.357937 2.246129 0.000000 6 C 2.446055 1.545077 2.587335 3.640593 2.897750 7 C 3.832982 2.610278 3.329598 4.528588 3.015778 8 C 4.906324 3.921802 4.758414 5.928091 4.434218 9 O 5.005627 4.313254 5.416876 6.530557 5.347269 10 N 6.075618 4.984001 5.540685 6.708209 4.921393 11 C 7.349523 6.350965 6.977577 8.136779 6.368247 12 C 8.459607 7.310088 7.728696 8.886369 6.892128 13 O 8.422535 7.166912 7.354079 8.473228 6.356931 14 C 7.800045 6.983756 7.580823 8.657628 7.065671 15 S 7.752671 7.233076 8.089374 9.113591 7.867169 16 N 9.659464 8.545966 9.042996 10.212870 8.227207 17 C 10.893682 9.711123 10.070576 11.219205 9.132315 18 C 11.883019 10.765004 11.093277 12.209306 10.166082 19 O 13.012991 11.863211 12.124168 13.224976 11.138911 20 O 11.491180 10.486354 10.877965 11.973101 10.054844 21 H 1.017144 2.042595 2.431818 2.277131 3.775558 22 H 1.016426 2.045935 3.270421 3.629075 4.407211 23 H 2.160227 1.109607 2.097113 2.979968 2.713976 24 H 4.269338 3.225548 1.873852 2.262026 0.975216 25 H 2.520977 2.135182 3.472013 4.413062 3.954145 26 H 2.774338 2.166767 2.757901 3.659737 3.022416 27 H 4.021415 2.772043 3.605714 4.789594 3.342346 28 H 4.323179 2.970303 3.166000 4.345675 2.430145 29 H 6.290384 5.063652 5.355668 6.504902 4.517410 30 H 7.494017 6.566081 7.383836 8.564006 6.892798 31 H 7.461211 6.650454 7.076802 8.089181 6.530254 32 H 8.888249 8.045714 8.589095 9.664043 7.995654 33 H 9.812272 8.800571 9.434929 10.610776 8.733874 34 H 11.493320 10.293536 10.708531 11.877284 9.777024 35 H 10.714232 9.459200 9.665382 10.782820 8.628230 36 H 12.301014 11.326774 11.686816 12.756378 10.862284 37 H 6.524289 6.049222 7.034931 8.065270 6.941751 6 7 8 9 10 6 C 0.000000 7 C 1.534283 0.000000 8 C 2.523507 1.525766 0.000000 9 O 2.905474 2.411612 1.232886 0.000000 10 N 3.632609 2.439873 1.358559 2.278410 0.000000 11 C 4.932454 3.829031 2.491418 2.863835 1.455501 12 C 6.018685 4.722177 3.668284 4.268951 2.396445 13 O 6.018892 4.665455 3.960914 4.833014 2.648477 14 C 5.472025 4.703681 3.344592 3.472200 2.516837 15 S 5.694296 5.291414 3.857214 3.373581 3.639308 16 N 7.231290 5.942129 4.778713 5.155013 3.619359 17 C 8.459606 7.114734 6.080322 6.558129 4.846392 18 C 9.437454 8.199655 7.081876 7.487822 5.819851 19 O 10.567754 9.304400 8.240328 8.680934 6.957801 20 O 9.070905 7.983949 6.750509 7.032505 5.547790 21 H 3.322001 4.621987 5.813456 5.988311 6.932689 22 H 2.796242 4.089781 5.010408 4.896305 6.284624 23 H 2.155511 2.695063 4.058027 4.449056 5.126763 24 H 3.821763 3.952382 5.325964 6.278443 5.690207 25 H 1.094881 2.135150 2.615168 2.495908 3.907912 26 H 1.096009 2.179910 2.867885 3.283627 3.753787 27 H 2.163083 1.100422 2.114580 2.780036 3.017659 28 H 2.185874 1.092751 2.180911 3.296740 2.532168 29 H 3.885137 2.578848 2.068240 3.181158 1.015604 30 H 5.168121 4.092518 2.663144 2.643250 2.085877 31 H 5.175438 4.534102 3.402723 3.748769 2.574630 32 H 6.546262 5.709525 4.361859 4.493346 3.393969 33 H 7.418776 6.230246 4.912276 5.045843 3.908044 34 H 9.090204 7.692702 6.678617 7.091944 5.535136 35 H 8.299388 6.914895 6.071990 6.736900 4.781928 36 H 9.898194 8.862625 7.628168 7.885974 6.433327 37 H 4.536477 4.251028 2.872402 2.150613 3.103086 11 12 13 14 15 11 C 0.000000 12 C 1.541039 0.000000 13 O 2.423019 1.226882 0.000000 14 C 1.553228 2.522380 3.349470 0.000000 15 S 2.864379 4.135013 5.089002 1.838651 0.000000 16 N 2.448844 1.363083 2.281303 3.115446 4.478628 17 C 3.809614 2.454604 2.815847 4.334675 5.771467 18 C 4.658821 3.491945 3.871574 4.696659 6.028973 19 O 5.845475 4.607178 4.823405 5.873216 7.192429 20 O 4.282910 3.492184 4.089893 3.900291 5.062242 21 H 8.253450 9.295106 9.170910 8.727099 8.740520 22 H 7.472372 8.653365 8.731909 7.966398 7.750475 23 H 6.480693 7.348008 7.198276 7.324367 7.626228 24 H 7.114007 7.521344 6.870175 7.764244 8.652010 25 H 5.016981 6.273882 6.476120 5.487501 5.370559 26 H 4.994964 6.095847 6.065434 5.251922 5.481251 27 H 4.294183 5.069061 5.023194 5.390965 5.938585 28 H 3.984313 4.586645 4.254335 4.859281 5.761780 29 H 2.087256 2.387012 2.136303 3.118979 4.500794 30 H 1.095976 2.172237 3.204371 2.176229 2.840630 31 H 2.160692 2.961991 3.428029 1.094236 2.453465 32 H 2.191744 2.565467 3.450512 1.094596 2.365002 33 H 2.540666 2.044667 3.160300 2.957489 3.962813 34 H 4.515845 3.229423 3.603592 5.192512 6.482118 35 H 4.019548 2.497249 2.339823 4.655378 6.281992 36 H 5.182105 4.439716 4.966751 4.628232 5.661029 37 H 2.804853 4.312107 5.165039 2.392869 1.353048 16 17 18 19 20 16 N 0.000000 17 C 1.447100 0.000000 18 C 2.507146 1.521758 0.000000 19 O 3.636757 2.412131 1.207293 0.000000 20 O 2.670306 2.400987 1.357948 2.259024 0.000000 21 H 10.524154 11.717125 12.726180 13.835676 12.370700 22 H 9.776087 11.062988 12.085184 13.237799 11.687340 23 H 8.530842 9.670329 10.836051 11.918201 10.671067 24 H 8.865656 9.675830 10.672726 11.591477 10.596707 25 H 7.373779 8.693596 9.652348 10.820093 9.211619 26 H 7.342760 8.544261 9.381847 10.502852 8.910678 27 H 6.190006 7.335537 8.551400 9.635231 8.461501 28 H 5.894275 6.916938 7.989249 9.031999 7.857944 29 H 3.731467 4.739378 5.759184 6.818875 5.645533 30 H 2.629526 4.070905 4.994374 6.181202 4.653184 31 H 3.803448 4.871358 5.164853 6.281244 4.370898 32 H 2.733472 3.748845 3.825681 4.972740 2.881667 33 H 1.010893 2.117026 2.795117 3.938718 2.634639 34 H 2.111948 1.095928 2.123608 2.657311 3.168846 35 H 2.055007 1.094098 2.133417 2.773079 3.062744 36 H 3.641134 3.224494 1.878533 2.292512 0.975360 37 H 4.900896 6.303051 6.834451 8.033479 6.039426 21 22 23 24 25 21 H 0.000000 22 H 1.650585 0.000000 23 H 2.570300 2.363411 0.000000 24 H 4.239177 5.128569 3.536215 0.000000 25 H 3.520686 2.489364 2.577911 4.878351 0.000000 26 H 3.585894 3.323313 3.051920 3.809552 1.753833 27 H 4.741473 4.106003 2.398768 4.276650 2.536528 28 H 4.969906 4.772994 3.104174 3.254842 3.056322 29 H 7.054710 6.618781 5.180679 5.180565 4.399796 30 H 8.432694 7.468534 6.582461 7.711009 5.052799 31 H 8.338755 7.756164 7.116409 7.149754 5.344627 32 H 9.808360 9.059196 8.362905 8.648600 6.578040 33 H 10.724823 9.849758 8.805533 9.433009 7.416982 34 H 12.314525 11.599066 10.149240 10.340959 9.278224 35 H 11.477825 10.964282 9.413818 9.089268 8.666160 36 H 13.179418 12.516076 11.556157 11.372599 10.037716 37 H 7.527390 6.456649 6.408472 7.790263 4.097809 26 27 28 29 30 26 H 0.000000 27 H 3.077457 0.000000 28 H 2.507562 1.761169 0.000000 29 H 3.969175 3.134428 2.234405 0.000000 30 H 5.395875 4.350091 4.475786 2.866981 0.000000 31 H 4.769433 5.381222 4.528801 2.962416 3.027330 32 H 6.313528 6.351077 5.784979 3.842072 2.715937 33 H 7.532292 6.480218 6.341454 4.255172 2.415959 34 H 9.279688 7.773641 7.547705 5.457622 4.560443 35 H 8.367218 7.143736 6.558957 4.447419 4.472705 36 H 9.674409 9.382420 8.717234 6.521131 5.563763 37 H 4.453084 4.847692 4.896168 4.072039 2.641924 31 32 33 34 35 31 H 0.000000 32 H 1.763208 0.000000 33 H 3.852538 2.491666 0.000000 34 H 5.828602 4.641567 2.566484 0.000000 35 H 4.985547 4.198340 2.961878 1.762176 0.000000 36 H 5.015248 3.559771 3.557955 3.892828 3.817161 37 H 2.846928 3.275887 4.502123 6.953207 6.704986 36 37 36 H 0.000000 37 H 6.744185 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.004688 0.948903 0.179831 2 6 0 5.000753 -0.090301 0.387048 3 6 0 5.379196 -1.269580 -0.499334 4 8 0 6.468922 -1.437399 -1.000612 5 8 0 4.383189 -2.183465 -0.628863 6 6 0 3.600133 0.504386 0.118957 7 6 0 2.413872 -0.301138 0.664797 8 6 0 1.141774 0.541010 0.687478 9 8 0 1.143349 1.700486 1.106548 10 7 0 0.018565 -0.087507 0.252678 11 6 0 -1.326339 0.459050 0.357531 12 6 0 -2.279387 -0.751172 0.400719 13 8 0 -1.933732 -1.860045 0.005546 14 6 0 -1.717404 1.375228 -0.834191 15 16 0 -1.385537 3.165518 -0.578523 16 7 0 -3.520913 -0.484597 0.896245 17 6 0 -4.610287 -1.428234 0.766196 18 6 0 -5.707447 -1.021532 -0.206728 19 8 0 -6.738615 -1.632768 -0.350388 20 8 0 -5.404124 0.104155 -0.903038 21 1 0 6.921610 0.524312 0.063384 22 1 0 6.036377 1.570262 0.983592 23 1 0 4.994074 -0.506428 1.415650 24 1 0 4.753672 -2.901780 -1.174585 25 1 0 3.578086 1.487525 0.600326 26 1 0 3.487473 0.684549 -0.956256 27 1 0 2.614597 -0.579768 1.710265 28 1 0 2.272718 -1.232261 0.110550 29 1 0 0.048661 -1.064390 -0.023446 30 1 0 -1.406027 1.027210 1.291344 31 1 0 -1.207882 1.006035 -1.729420 32 1 0 -2.793752 1.318683 -1.025028 33 1 0 -3.751421 0.475055 1.114963 34 1 0 -5.088137 -1.627097 1.732204 35 1 0 -4.179076 -2.372002 0.419195 36 1 0 -6.163132 0.269675 -1.492816 37 1 0 -0.186738 3.000529 0.026785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5866252 0.0999192 0.0895071 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1679.5988215681 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12952395 A.U. after 13 cycles Convg = 0.8432D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003035248 RMS 0.000603814 Step number 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.73D-01 RLast= 7.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00189 0.00233 0.00448 0.00529 Eigenvalues --- 0.00746 0.00759 0.00962 0.01387 0.01587 Eigenvalues --- 0.01685 0.01892 0.02325 0.02381 0.02595 Eigenvalues --- 0.02943 0.03378 0.03442 0.03861 0.03970 Eigenvalues --- 0.03978 0.04157 0.04223 0.04327 0.04550 Eigenvalues --- 0.04723 0.04937 0.05179 0.05419 0.05467 Eigenvalues --- 0.05544 0.05628 0.05999 0.06896 0.07020 Eigenvalues --- 0.07363 0.08870 0.09498 0.10738 0.11812 Eigenvalues --- 0.12772 0.12931 0.13914 0.14066 0.15571 Eigenvalues --- 0.15922 0.16013 0.16027 0.16083 0.16369 Eigenvalues --- 0.16541 0.18209 0.18602 0.18826 0.19456 Eigenvalues --- 0.21624 0.21868 0.22198 0.22444 0.23039 Eigenvalues --- 0.23459 0.24291 0.24894 0.25026 0.25039 Eigenvalues --- 0.25494 0.25629 0.26005 0.26313 0.27114 Eigenvalues --- 0.27483 0.29949 0.30520 0.34129 0.34196 Eigenvalues --- 0.34260 0.34304 0.34320 0.34339 0.34423 Eigenvalues --- 0.34505 0.34628 0.34895 0.35358 0.35680 Eigenvalues --- 0.36525 0.38080 0.38794 0.39444 0.43898 Eigenvalues --- 0.43914 0.46354 0.48367 0.60909 0.61043 Eigenvalues --- 0.63146 0.67003 0.68450 0.75768 0.76661 Eigenvalues --- 0.92127 0.92460 0.93539 0.94061 1.00514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.437 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96338 0.27153 -0.71579 0.48088 Cosine: 0.815 > 0.710 Length: 1.067 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04183430 RMS(Int)= 0.00043947 Iteration 2 RMS(Cart)= 0.00082293 RMS(Int)= 0.00003873 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75846 0.00001 0.00096 -0.00072 0.00023 2.75870 R2 1.92212 0.00010 0.00025 0.00015 0.00041 1.92253 R3 1.92077 0.00006 0.00022 0.00003 0.00026 1.92102 R4 2.87809 0.00075 0.00082 0.00295 0.00377 2.88186 R5 2.91977 -0.00034 -0.00090 -0.00130 -0.00220 2.91757 R6 2.09685 0.00014 -0.00002 0.00050 0.00049 2.09734 R7 2.28879 0.00018 0.00045 0.00009 0.00054 2.28933 R8 2.56613 -0.00142 -0.00174 -0.00057 -0.00230 2.56383 R9 1.84289 0.00093 0.00054 0.00199 0.00254 1.84543 R10 2.89937 0.00018 0.00061 -0.00038 0.00023 2.89961 R11 2.06902 -0.00004 0.00016 -0.00007 0.00009 2.06911 R12 2.07116 0.00005 -0.00011 0.00014 0.00003 2.07118 R13 2.88328 0.00037 -0.00000 0.00252 0.00252 2.88580 R14 2.07950 -0.00026 -0.00049 -0.00002 -0.00050 2.07899 R15 2.06500 0.00017 0.00022 -0.00010 0.00012 2.06512 R16 2.32982 -0.00116 -0.00110 -0.00134 -0.00244 2.32738 R17 2.56730 0.00078 0.00267 0.00171 0.00439 2.57169 R18 2.75050 -0.00304 -0.00146 -0.00426 -0.00572 2.74478 R19 1.91921 -0.00073 0.00004 -0.00075 -0.00071 1.91850 R20 2.91214 -0.00034 -0.00027 -0.00060 -0.00087 2.91128 R21 2.93518 0.00028 -0.00055 0.00324 0.00268 2.93786 R22 2.07109 0.00013 0.00018 0.00090 0.00107 2.07217 R23 2.31847 -0.00055 -0.00019 -0.00116 -0.00135 2.31712 R24 2.57585 0.00076 0.00000 0.00233 0.00233 2.57818 R25 3.47455 0.00058 -0.00061 0.00114 0.00053 3.47508 R26 2.06781 -0.00038 0.00011 -0.00108 -0.00096 2.06684 R27 2.06849 -0.00015 0.00021 -0.00043 -0.00022 2.06827 R28 2.55689 0.00037 -0.00031 0.00157 0.00126 2.55815 R29 2.73462 -0.00011 0.00034 0.00077 0.00111 2.73574 R30 1.91031 0.00051 0.00021 0.00119 0.00139 1.91170 R31 2.87571 0.00090 0.00055 0.00352 0.00407 2.87978 R32 2.07100 -0.00014 0.00013 -0.00096 -0.00083 2.07017 R33 2.06755 0.00001 -0.00015 -0.00000 -0.00015 2.06739 R34 2.28145 -0.00005 0.00011 0.00012 0.00023 2.28169 R35 2.56615 -0.00169 -0.00156 -0.00115 -0.00272 2.56343 R36 1.84316 0.00089 0.00053 0.00195 0.00247 1.84564 A1 1.91672 0.00005 -0.00113 0.00022 -0.00091 1.91581 A2 1.92239 -0.00008 -0.00051 -0.00146 -0.00198 1.92042 A3 1.89401 -0.00002 -0.00129 -0.00008 -0.00137 1.89263 A4 1.87311 0.00041 0.00005 0.00049 0.00055 1.87366 A5 1.90161 0.00035 0.00101 0.00056 0.00157 1.90318 A6 1.98528 -0.00019 -0.00034 -0.00020 -0.00054 1.98475 A7 2.00677 -0.00078 0.00071 -0.00157 -0.00086 2.00591 A8 1.82411 -0.00012 -0.00232 -0.00091 -0.00323 1.82088 A9 1.87521 0.00026 0.00075 0.00151 0.00226 1.87747 A10 2.17940 -0.00007 -0.00168 -0.00109 -0.00274 2.17666 A11 1.97617 -0.00069 0.00061 -0.00103 -0.00039 1.97578 A12 2.12609 0.00079 0.00170 0.00196 0.00369 2.12978 A13 1.84465 0.00014 0.00040 0.00153 0.00193 1.84658 A14 2.02314 -0.00082 -0.00181 0.00040 -0.00142 2.02173 A15 1.86249 0.00036 0.00116 0.00196 0.00311 1.86561 A16 1.90358 0.00028 0.00027 -0.00178 -0.00150 1.90207 A17 1.87492 0.00032 0.00162 0.00075 0.00236 1.87728 A18 1.93461 0.00014 -0.00098 0.00034 -0.00064 1.93397 A19 1.85630 -0.00023 -0.00002 -0.00174 -0.00175 1.85454 A20 1.93920 0.00050 -0.00062 0.00292 0.00229 1.94149 A21 1.90699 -0.00014 0.00057 0.00277 0.00330 1.91030 A22 1.94635 0.00003 -0.00105 0.00036 -0.00068 1.94567 A23 1.85221 0.00014 0.00152 0.00386 0.00536 1.85757 A24 1.94997 -0.00057 -0.00125 -0.00750 -0.00873 1.94124 A25 1.86469 0.00003 0.00105 -0.00219 -0.00113 1.86356 A26 2.12125 0.00192 0.00152 0.00805 0.00952 2.13077 A27 2.01440 -0.00046 -0.00157 -0.00431 -0.00593 2.00848 A28 2.14710 -0.00143 -0.00005 -0.00307 -0.00316 2.14394 A29 2.17385 -0.00224 -0.00292 -0.00512 -0.00818 2.16567 A30 2.10309 0.00151 0.00170 0.00335 0.00488 2.10797 A31 1.99124 0.00071 -0.00213 0.00221 -0.00005 1.99119 A32 1.85310 0.00059 0.00244 0.00220 0.00463 1.85774 A33 1.98108 -0.00113 0.00031 -0.00070 -0.00044 1.98064 A34 1.89994 0.00019 -0.00052 0.00031 -0.00017 1.89977 A35 1.90606 0.00099 -0.00206 0.00988 0.00780 1.91387 A36 1.91588 -0.00041 0.00007 -0.00671 -0.00662 1.90925 A37 1.90672 -0.00021 -0.00020 -0.00510 -0.00530 1.90142 A38 2.12531 0.00053 0.00197 0.00317 0.00515 2.13046 A39 2.00413 -0.00045 -0.00159 -0.00345 -0.00504 1.99909 A40 2.15371 -0.00008 -0.00043 0.00034 -0.00008 2.15363 A41 2.00668 -0.00254 -0.00060 -0.00604 -0.00664 2.00004 A42 1.88753 0.00108 0.00167 -0.00005 0.00164 1.88917 A43 1.92930 0.00043 -0.00296 0.00328 0.00028 1.92958 A44 1.93718 0.00026 -0.00612 -0.00062 -0.00675 1.93043 A45 1.82557 0.00108 0.00799 0.00259 0.01057 1.83614 A46 1.87320 -0.00022 0.00010 0.00142 0.00148 1.87467 A47 1.67438 -0.00146 0.00010 -0.01065 -0.01056 1.66382 A48 2.12406 0.00004 0.00124 -0.00043 0.00099 2.12505 A49 2.06235 -0.00014 0.00021 -0.00102 -0.00062 2.06173 A50 2.05649 0.00016 -0.00009 0.00100 0.00110 2.05759 A51 2.01079 0.00086 -0.00040 0.00454 0.00414 2.01493 A52 1.94695 -0.00032 -0.00036 -0.00192 -0.00228 1.94468 A53 1.86952 -0.00005 0.00088 -0.00117 -0.00029 1.86923 A54 1.87306 -0.00024 -0.00017 -0.00073 -0.00090 1.87216 A55 1.88801 -0.00048 0.00027 -0.00344 -0.00316 1.88485 A56 1.87013 0.00019 -0.00021 0.00262 0.00241 1.87254 A57 2.16105 -0.00104 -0.00159 -0.00327 -0.00484 2.15621 A58 1.96962 0.00055 0.00081 0.00096 0.00178 1.97140 A59 2.15251 0.00049 0.00074 0.00231 0.00306 2.15557 A60 1.85138 0.00027 0.00096 0.00249 0.00345 1.85482 D1 -0.65030 -0.00021 -0.00710 -0.00092 -0.00802 -0.65832 D2 -2.83348 0.00026 -0.00863 0.00034 -0.00829 -2.84177 D3 1.35838 -0.00019 -0.01008 -0.00184 -0.01192 1.34646 D4 -2.73528 -0.00016 -0.00449 -0.00005 -0.00453 -2.73982 D5 1.36472 0.00031 -0.00602 0.00121 -0.00480 1.35992 D6 -0.72660 -0.00015 -0.00747 -0.00097 -0.00844 -0.73504 D7 0.29622 -0.00032 0.01332 -0.00189 0.01142 0.30765 D8 -2.90392 0.00029 0.02819 -0.00479 0.02340 -2.88051 D9 2.41463 -0.00007 0.01511 -0.00184 0.01327 2.42790 D10 -0.78551 0.00054 0.02997 -0.00473 0.02525 -0.76026 D11 -1.81733 -0.00024 0.01488 -0.00143 0.01345 -1.80387 D12 1.26572 0.00037 0.02975 -0.00432 0.02543 1.29115 D13 -2.84721 -0.00015 -0.01001 -0.00755 -0.01756 -2.86476 D14 -0.76026 0.00001 -0.00825 -0.00491 -0.01316 -0.77342 D15 1.23838 0.00006 -0.00752 -0.00680 -0.01433 1.22405 D16 1.33316 -0.00042 -0.01131 -0.00754 -0.01885 1.31431 D17 -2.86308 -0.00027 -0.00954 -0.00491 -0.01445 -2.87753 D18 -0.86444 -0.00021 -0.00882 -0.00680 -0.01562 -0.88006 D19 -0.68897 -0.00001 -0.00933 -0.00652 -0.01584 -0.70482 D20 1.39797 0.00015 -0.00756 -0.00388 -0.01144 1.38653 D21 -2.88657 0.00020 -0.00684 -0.00577 -0.01261 -2.89919 D22 -3.09497 -0.00026 -0.00734 0.00099 -0.00634 -3.10132 D23 -0.00990 0.00030 0.00694 -0.00191 0.00503 -0.00488 D24 2.86970 0.00038 0.01212 0.01343 0.02557 2.89527 D25 0.83186 0.00000 0.01030 0.00533 0.01563 0.84749 D26 -1.22555 0.00003 0.00928 0.00606 0.01534 -1.21020 D27 0.78953 0.00021 0.01062 0.01012 0.02076 0.81028 D28 -1.24831 -0.00018 0.00880 0.00202 0.01081 -1.23750 D29 2.97746 -0.00014 0.00778 0.00276 0.01053 2.98799 D30 -1.23171 0.00023 0.01023 0.01160 0.02183 -1.20987 D31 3.01364 -0.00015 0.00841 0.00349 0.01189 3.02553 D32 0.95623 -0.00012 0.00739 0.00423 0.01161 0.96783 D33 -0.78545 0.00038 -0.03101 0.05638 0.02538 -0.76007 D34 2.38667 -0.00041 -0.03725 0.03241 -0.00487 2.38180 D35 1.28566 0.00056 -0.02978 0.06359 0.03385 1.31951 D36 -1.82540 -0.00023 -0.03602 0.03962 0.00359 -1.82181 D37 -2.97136 0.00039 -0.02827 0.05935 0.03110 -2.94026 D38 0.20076 -0.00040 -0.03451 0.03538 0.00084 0.20160 D39 2.98948 -0.00001 0.00235 0.00427 0.00651 2.99599 D40 0.04436 0.00007 0.02588 0.00114 0.02705 0.07141 D41 -0.12107 -0.00088 -0.00391 -0.02031 -0.02425 -0.14533 D42 -3.06619 -0.00080 0.01962 -0.02344 -0.00371 -3.06991 D43 -2.67842 0.00009 0.01849 -0.02043 -0.00201 -2.68043 D44 1.51065 -0.00087 0.01923 -0.03373 -0.01457 1.49609 D45 -0.61690 0.00003 0.01963 -0.02695 -0.00737 -0.62427 D46 0.27786 0.00012 -0.00350 -0.01730 -0.02075 0.25711 D47 -1.81625 -0.00084 -0.00276 -0.03060 -0.03330 -1.84955 D48 2.33939 0.00006 -0.00236 -0.02382 -0.02610 2.31328 D49 -0.34061 0.00017 -0.00089 0.02594 0.02500 -0.31561 D50 2.81037 0.00010 0.00139 0.01926 0.02061 2.83097 D51 1.80164 -0.00027 -0.00025 0.03205 0.03181 1.83345 D52 -1.33057 -0.00033 0.00203 0.02537 0.02741 -1.30316 D53 -2.39155 -0.00017 -0.00178 0.02780 0.02605 -2.36549 D54 0.75943 -0.00024 0.00050 0.02112 0.02165 0.78109 D55 -1.61950 0.00063 0.02540 -0.02874 -0.00336 -1.62285 D56 0.55603 0.00001 0.01828 -0.03393 -0.01565 0.54037 D57 2.60200 0.00062 0.01766 -0.03041 -0.01274 2.58926 D58 2.59992 -0.00008 0.02352 -0.03780 -0.01429 2.58563 D59 -1.50774 -0.00070 0.01641 -0.04300 -0.02659 -1.53433 D60 0.53823 -0.00009 0.01579 -0.03947 -0.02368 0.51455 D61 0.50428 -0.00005 0.02482 -0.03252 -0.00770 0.49658 D62 2.67980 -0.00068 0.01770 -0.03771 -0.02000 2.65980 D63 -1.55741 -0.00006 0.01708 -0.03419 -0.01709 -1.57450 D64 2.92726 0.00033 -0.00138 0.00844 0.00704 2.93430 D65 0.09339 0.00009 -0.00864 0.00996 0.00134 0.09473 D66 -0.20477 0.00026 0.00094 0.00162 0.00254 -0.20223 D67 -3.03864 0.00002 -0.00632 0.00314 -0.00316 -3.04180 D68 0.71318 -0.00004 -0.06657 0.05451 -0.01213 0.70105 D69 -1.43607 0.00022 -0.06368 0.05967 -0.00396 -1.44003 D70 2.83232 -0.00024 -0.06517 0.05688 -0.00827 2.82405 D71 -1.90530 0.00009 -0.01496 0.03425 0.01929 -1.88601 D72 2.23702 0.00001 -0.01413 0.03330 0.01917 2.25619 D73 0.19569 -0.00001 -0.01422 0.03189 0.01767 0.21336 D74 0.92956 0.00028 -0.00771 0.03240 0.02469 0.95425 D75 -1.21130 0.00020 -0.00688 0.03144 0.02456 -1.18674 D76 3.03055 0.00018 -0.00697 0.03004 0.02307 3.05362 D77 -3.02713 0.00021 -0.01523 0.00764 -0.00758 -3.03471 D78 0.11716 -0.00010 -0.01736 0.00722 -0.01015 0.10702 D79 -0.84728 0.00021 -0.01611 0.00776 -0.00835 -0.85563 D80 2.29702 -0.00010 -0.01824 0.00733 -0.01091 2.28611 D81 1.16522 0.00007 -0.01630 0.00872 -0.00758 1.15764 D82 -1.97367 -0.00024 -0.01843 0.00829 -0.01014 -1.98381 D83 3.13625 0.00006 0.00145 -0.00378 -0.00234 3.13390 D84 -0.00266 -0.00025 -0.00072 -0.00419 -0.00489 -0.00755 Item Value Threshold Converged? Maximum Force 0.003035 0.002500 NO RMS Force 0.000604 0.001667 YES Maximum Displacement 0.239780 0.010000 NO RMS Displacement 0.042017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459840 0.000000 3 C 2.405159 1.525016 0.000000 4 O 2.704161 2.428477 1.211460 0.000000 5 O 3.616443 2.407646 1.356718 2.247580 0.000000 6 C 2.446556 1.543910 2.587317 3.643060 2.886312 7 C 3.835139 2.608236 3.317249 4.517675 2.990623 8 C 4.918856 3.926000 4.745865 5.918109 4.398632 9 O 5.033264 4.330955 5.416591 6.533800 5.321418 10 N 6.077789 4.977776 5.509706 6.677516 4.863383 11 C 7.350865 6.342718 6.943152 8.102349 6.305330 12 C 8.463968 7.307366 7.697884 8.852711 6.835963 13 O 8.427091 7.165212 7.325015 8.440129 6.305033 14 C 7.785902 6.963381 7.536828 8.613582 6.993294 15 S 7.742345 7.212391 8.053226 9.082117 7.801852 16 N 9.669191 8.549645 9.018648 10.185188 8.178733 17 C 10.904734 9.717404 10.048483 11.192214 9.088440 18 C 11.874393 10.750728 11.041832 12.150029 10.087592 19 O 13.001074 11.845767 12.068234 13.159883 11.056766 20 O 11.471719 10.460242 10.809838 11.896391 9.954994 21 H 1.017358 2.042239 2.435704 2.280167 3.778360 22 H 1.016563 2.044799 3.272707 3.630531 4.407047 23 H 2.160171 1.109865 2.096483 2.973338 2.723924 24 H 4.270527 3.228552 1.875072 2.266791 0.976559 25 H 2.530018 2.136558 3.475878 4.421071 3.944770 26 H 2.766803 2.164644 2.761920 3.667589 3.011801 27 H 4.034159 2.778924 3.601887 4.785647 3.331546 28 H 4.315003 2.960812 3.141433 4.321228 2.391799 29 H 6.289691 5.055617 5.322760 6.470982 4.459038 30 H 7.506063 6.565301 7.359008 8.540873 6.839776 31 H 7.421641 6.610872 7.016215 8.026882 6.445968 32 H 8.871819 8.023089 8.538307 9.611244 7.915211 33 H 9.818930 8.800650 9.406939 10.580216 8.680313 34 H 11.521945 10.319425 10.711252 11.876195 9.762450 35 H 10.725680 9.465561 9.645280 10.757667 8.588562 36 H 12.270792 11.290162 11.603868 12.662610 10.746233 37 H 6.526516 6.032388 7.005720 8.045105 6.880137 6 7 8 9 10 6 C 0.000000 7 C 1.534407 0.000000 8 C 2.526686 1.527100 0.000000 9 O 2.909102 2.418024 1.231594 0.000000 10 N 3.632502 2.438376 1.360881 2.277409 0.000000 11 C 4.926967 3.823223 2.485380 2.852294 1.452473 12 C 6.021141 4.725965 3.669471 4.264954 2.397846 13 O 6.029023 4.673565 3.967569 4.834396 2.653674 14 C 5.456135 4.691694 3.331451 3.435708 2.515185 15 S 5.672994 5.269927 3.833862 3.318445 3.633891 16 N 7.234352 5.950135 4.779673 5.149317 3.621484 17 C 8.467204 7.126936 6.084360 6.554638 4.850742 18 C 9.429241 8.197508 7.079172 7.480597 5.815239 19 O 10.557999 9.300207 8.236155 8.673123 6.951287 20 O 9.052996 7.973517 6.745350 7.024225 5.540163 21 H 3.322913 4.621206 5.822651 6.014765 6.929023 22 H 2.793392 4.094846 5.030598 4.936478 6.298132 23 H 2.156399 2.700233 4.072743 4.484631 5.132563 24 H 3.813767 3.927193 5.286809 6.249043 5.622702 25 H 1.094926 2.137062 2.629425 2.514797 3.922943 26 H 1.096024 2.179572 2.860264 3.261013 3.744468 27 H 2.165426 1.100155 2.119623 2.804846 3.018536 28 H 2.185547 1.092815 2.175919 3.293949 2.518782 29 H 3.890659 2.579936 2.072833 3.182087 1.015228 30 H 5.164199 4.086097 2.655352 2.637752 2.083552 31 H 5.144194 4.513389 3.381267 3.695938 2.570969 32 H 6.529111 5.697294 4.350006 4.463079 3.389431 33 H 7.414475 6.232902 4.907732 5.033948 3.906511 34 H 9.109993 7.719362 6.689009 7.092026 5.546677 35 H 8.312537 6.928514 6.079046 6.736568 4.789567 36 H 9.872382 8.845653 7.619858 7.876032 6.421982 37 H 4.516263 4.217776 2.833672 2.078985 3.080485 11 12 13 14 15 11 C 0.000000 12 C 1.540581 0.000000 13 O 2.425413 1.226169 0.000000 14 C 1.554648 2.530143 3.373676 0.000000 15 S 2.859761 4.132459 5.102548 1.838932 0.000000 16 N 2.445530 1.364315 2.281736 3.104908 4.455509 17 C 3.808782 2.456868 2.817904 4.333477 5.756873 18 C 4.660135 3.490627 3.862026 4.696893 6.031960 19 O 5.845597 4.603466 4.809861 5.876464 7.199481 20 O 4.289147 3.492408 4.079362 3.901318 5.080949 21 H 8.249372 9.292935 9.167316 8.708530 8.728848 22 H 7.487430 8.671380 8.747170 7.964721 7.748731 23 H 6.486889 7.359996 7.205376 7.318885 7.615360 24 H 7.039229 7.449269 6.800710 7.680297 8.580590 25 H 5.028015 6.289444 6.496615 5.488540 5.363535 26 H 4.976279 6.088152 6.074599 5.220688 5.447182 27 H 4.293458 5.075743 5.025393 5.384259 5.918958 28 H 3.968396 4.582337 4.256847 4.840409 5.737823 29 H 2.084221 2.386703 2.140975 3.130667 4.507228 30 H 1.096543 2.167397 3.196075 2.173974 2.825383 31 H 2.162791 2.984512 3.476837 1.093726 2.448181 32 H 2.193118 2.569878 3.468179 1.094480 2.373855 33 H 2.535023 2.046001 3.161073 2.930606 3.922315 34 H 4.512893 3.235279 3.615367 5.179017 6.443943 35 H 4.022913 2.501064 2.344542 4.674834 6.287251 36 H 5.188581 4.439104 4.952884 4.630236 5.688895 37 H 2.779199 4.286740 5.152915 2.382579 1.353716 16 17 18 19 20 16 N 0.000000 17 C 1.447689 0.000000 18 C 2.512759 1.523912 0.000000 19 O 3.640227 2.411124 1.207416 0.000000 20 O 2.679071 2.403069 1.356510 2.259697 0.000000 21 H 10.528783 11.722411 12.708915 13.814197 12.341349 22 H 9.801392 11.089151 12.097018 13.246773 11.691746 23 H 8.554161 9.695417 10.843600 11.922072 10.668955 24 H 8.800807 9.613602 10.570239 11.483589 10.470846 25 H 7.388891 8.711745 9.662664 10.828954 9.218452 26 H 7.329819 8.538551 9.355543 10.476389 8.869677 27 H 6.206963 7.354380 8.559608 9.640221 8.464822 28 H 5.895529 6.924144 7.974548 9.015252 7.829431 29 H 3.733364 4.744417 5.751084 6.807969 5.632533 30 H 2.625683 4.066264 5.004846 6.189297 4.678790 31 H 3.808041 4.890125 5.173933 6.295052 4.366988 32 H 2.719505 3.743735 3.824211 4.975545 2.882566 33 H 1.011629 2.118818 2.811483 3.953889 2.659051 34 H 2.110534 1.095488 2.124488 2.656659 3.166059 35 H 2.055244 1.094018 2.132890 2.765958 3.066359 36 H 3.651617 3.229174 1.880562 2.297760 0.976669 37 H 4.860739 6.269457 6.819480 8.020635 6.042279 21 22 23 24 25 21 H 0.000000 22 H 1.650053 0.000000 23 H 2.565212 2.363793 0.000000 24 H 4.246165 5.132103 3.546050 0.000000 25 H 3.528803 2.492409 2.576478 4.872911 0.000000 26 H 3.582972 3.310847 3.052883 3.803062 1.752729 27 H 4.750531 4.122417 2.413222 4.264260 2.536768 28 H 4.957722 4.769073 3.102778 3.214949 3.058064 29 H 7.046588 6.626861 5.179221 5.110616 4.416354 30 H 8.440578 7.494709 6.595976 7.648164 5.064049 31 H 8.294877 7.727209 7.092740 7.054520 5.328290 32 H 9.786276 9.058088 8.357518 8.552863 6.579836 33 H 10.727463 9.873721 8.828304 9.364039 7.426087 34 H 12.340356 11.641202 10.196706 10.311078 9.302887 35 H 11.482214 10.987557 9.432487 9.031214 8.687813 36 H 13.137650 12.512356 11.545156 11.227307 10.039978 37 H 7.528827 6.465448 6.394140 7.726300 4.093448 26 27 28 29 30 26 H 0.000000 27 H 3.079255 0.000000 28 H 2.510515 1.760268 0.000000 29 H 3.975899 3.127504 2.226085 0.000000 30 H 5.377650 4.349618 4.460692 2.858261 0.000000 31 H 4.723204 5.365932 4.505149 2.984909 3.023256 32 H 6.278834 6.346114 5.763159 3.846738 2.720382 33 H 7.506867 6.496427 6.336399 4.253924 2.416511 34 H 9.284108 7.810113 7.574501 5.473449 4.548722 35 H 8.375706 7.155414 6.570041 4.456040 4.464407 36 H 9.623285 9.380782 8.679298 6.502884 5.593433 37 H 4.427672 4.811389 4.861265 4.058696 2.601512 31 32 33 34 35 31 H 0.000000 32 H 1.763661 0.000000 33 H 3.836178 2.462425 0.000000 34 H 5.838754 4.621202 2.557994 0.000000 35 H 5.032409 4.215613 2.963902 1.763325 0.000000 36 H 5.006803 3.563555 3.585623 3.893983 3.821310 37 H 2.832939 3.272185 4.451526 6.900648 6.684393 36 37 36 H 0.000000 37 H 6.756085 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.014704 0.927349 0.129592 2 6 0 5.000674 -0.093849 0.374604 3 6 0 5.343032 -1.294217 -0.501513 4 8 0 6.423871 -1.489282 -1.012761 5 8 0 4.321742 -2.179721 -0.617842 6 6 0 3.603246 0.514424 0.127909 7 6 0 2.418625 -0.280903 0.692295 8 6 0 1.143297 0.559012 0.703063 9 8 0 1.136804 1.733810 1.072700 10 7 0 0.023875 -0.086542 0.276270 11 6 0 -1.317573 0.462724 0.368459 12 6 0 -2.277810 -0.740260 0.432996 13 8 0 -1.936066 -1.865350 0.085330 14 6 0 -1.698586 1.372078 -0.833554 15 16 0 -1.364590 3.161881 -0.575245 16 7 0 -3.525666 -0.444859 0.898777 17 6 0 -4.621683 -1.384404 0.790125 18 6 0 -5.692288 -1.026049 -0.233444 19 8 0 -6.719348 -1.646111 -0.369543 20 8 0 -5.370808 0.062601 -0.976151 21 1 0 6.923891 0.487284 0.008184 22 1 0 6.067989 1.562269 0.921701 23 1 0 5.013118 -0.496230 1.408884 24 1 0 4.666533 -2.913242 -1.162575 25 1 0 3.596597 1.500038 0.604756 26 1 0 3.476435 0.692322 -0.946120 27 1 0 2.623225 -0.549447 1.739369 28 1 0 2.270751 -1.217801 0.149524 29 1 0 0.052235 -1.072812 0.037200 30 1 0 -1.399478 1.044050 1.294612 31 1 0 -1.172370 1.006310 -1.719865 32 1 0 -2.771525 1.307142 -1.039644 33 1 0 -3.749791 0.524773 1.080363 34 1 0 -5.125822 -1.524112 1.752631 35 1 0 -4.191362 -2.349108 0.505443 36 1 0 -6.112098 0.198759 -1.597306 37 1 0 -0.180443 2.979171 0.054802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5830460 0.1005283 0.0900199 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1681.3941589920 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12968416 A.U. after 12 cycles Convg = 0.5069D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001295265 RMS 0.000275351 Step number 23 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.64D-01 RLast= 1.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00224 0.00236 0.00443 0.00555 Eigenvalues --- 0.00743 0.00754 0.00949 0.01358 0.01591 Eigenvalues --- 0.01654 0.01918 0.02250 0.02388 0.02559 Eigenvalues --- 0.03054 0.03407 0.03477 0.03917 0.03970 Eigenvalues --- 0.03989 0.04191 0.04273 0.04294 0.04645 Eigenvalues --- 0.04714 0.04900 0.05180 0.05397 0.05471 Eigenvalues --- 0.05548 0.05633 0.06110 0.06900 0.07016 Eigenvalues --- 0.07366 0.08857 0.09564 0.10747 0.11813 Eigenvalues --- 0.12751 0.12808 0.13899 0.14135 0.15565 Eigenvalues --- 0.15956 0.16010 0.16019 0.16070 0.16242 Eigenvalues --- 0.16487 0.18230 0.18625 0.18844 0.19508 Eigenvalues --- 0.21542 0.21863 0.22173 0.22677 0.23012 Eigenvalues --- 0.23979 0.24402 0.24992 0.25025 0.25197 Eigenvalues --- 0.25460 0.25535 0.26230 0.26430 0.27462 Eigenvalues --- 0.27482 0.30068 0.30502 0.34159 0.34198 Eigenvalues --- 0.34261 0.34311 0.34320 0.34346 0.34483 Eigenvalues --- 0.34598 0.34636 0.34775 0.35227 0.35656 Eigenvalues --- 0.36508 0.38060 0.38795 0.40317 0.43897 Eigenvalues --- 0.43915 0.46473 0.47981 0.60891 0.61164 Eigenvalues --- 0.63160 0.66911 0.68234 0.75518 0.76669 Eigenvalues --- 0.92125 0.92509 0.93829 0.94118 1.00386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12861 0.28689 -0.84662 0.46442 0.47486 DIIS coeff's: -0.50816 Cosine: 0.699 > 0.500 Length: 2.291 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.09154162 RMS(Int)= 0.00704090 Iteration 2 RMS(Cart)= 0.00982060 RMS(Int)= 0.00026482 Iteration 3 RMS(Cart)= 0.00024622 RMS(Int)= 0.00010420 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75870 -0.00010 -0.00161 -0.00020 -0.00181 2.75689 R2 1.92253 -0.00001 -0.00029 0.00001 -0.00027 1.92226 R3 1.92102 0.00002 -0.00037 0.00014 -0.00023 1.92080 R4 2.88186 0.00042 -0.00093 0.00165 0.00072 2.88258 R5 2.91757 0.00018 0.00132 -0.00025 0.00107 2.91864 R6 2.09734 0.00012 0.00015 0.00027 0.00043 2.09777 R7 2.28933 -0.00049 -0.00020 -0.00019 -0.00039 2.28894 R8 2.56383 -0.00093 0.00042 -0.00107 -0.00065 2.56317 R9 1.84543 -0.00022 -0.00011 0.00062 0.00051 1.84594 R10 2.89961 -0.00005 -0.00120 -0.00181 -0.00301 2.89660 R11 2.06911 0.00001 -0.00045 -0.00007 -0.00052 2.06859 R12 2.07118 0.00003 0.00035 0.00022 0.00057 2.07175 R13 2.88580 -0.00049 0.00113 0.00033 0.00145 2.88725 R14 2.07899 -0.00002 0.00098 0.00005 0.00104 2.08003 R15 2.06512 -0.00019 -0.00011 -0.00010 -0.00021 2.06491 R16 2.32738 0.00027 0.00042 -0.00054 -0.00012 2.32726 R17 2.57169 -0.00023 -0.00313 0.00129 -0.00185 2.56984 R18 2.74478 -0.00026 -0.00016 -0.00244 -0.00260 2.74217 R19 1.91850 -0.00034 -0.00049 -0.00029 -0.00079 1.91772 R20 2.91128 -0.00038 0.00034 -0.00285 -0.00250 2.90877 R21 2.93786 0.00077 0.00067 0.00708 0.00775 2.94561 R22 2.07217 -0.00000 0.00010 -0.00015 -0.00006 2.07211 R23 2.31712 0.00012 -0.00026 -0.00021 -0.00048 2.31665 R24 2.57818 0.00008 0.00111 0.00110 0.00221 2.58040 R25 3.47508 0.00107 0.00113 0.00087 0.00200 3.47708 R26 2.06684 -0.00010 -0.00052 -0.00073 -0.00126 2.06559 R27 2.06827 -0.00021 -0.00056 -0.00034 -0.00089 2.06738 R28 2.55815 0.00024 0.00052 0.00126 0.00178 2.55993 R29 2.73574 -0.00077 -0.00059 -0.00101 -0.00160 2.73413 R30 1.91170 -0.00012 0.00027 0.00050 0.00076 1.91247 R31 2.87978 -0.00005 0.00083 0.00149 0.00231 2.88209 R32 2.07017 0.00006 -0.00087 -0.00059 -0.00146 2.06871 R33 2.06739 -0.00002 0.00043 0.00024 0.00067 2.06807 R34 2.28169 -0.00011 0.00010 0.00019 0.00029 2.28198 R35 2.56343 -0.00130 -0.00038 -0.00238 -0.00276 2.56068 R36 1.84564 -0.00036 0.00001 0.00051 0.00052 1.84616 A1 1.91581 -0.00001 0.00187 0.00072 0.00257 1.91838 A2 1.92042 0.00007 -0.00034 0.00261 0.00226 1.92268 A3 1.89263 -0.00002 0.00218 -0.00013 0.00201 1.89465 A4 1.87366 -0.00030 0.00257 0.00097 0.00351 1.87717 A5 1.90318 -0.00005 -0.00079 0.00057 -0.00022 1.90296 A6 1.98475 0.00002 0.00126 0.00086 0.00211 1.98685 A7 2.00591 0.00039 -0.00261 -0.00279 -0.00540 2.00051 A8 1.82088 -0.00001 0.00033 -0.00134 -0.00104 1.81984 A9 1.87747 -0.00003 -0.00068 0.00160 0.00093 1.87840 A10 2.17666 -0.00012 0.00344 0.00021 0.00365 2.18031 A11 1.97578 0.00058 -0.00313 -0.00082 -0.00394 1.97184 A12 2.12978 -0.00046 -0.00053 0.00120 0.00068 2.13046 A13 1.84658 -0.00010 -0.00067 0.00087 0.00019 1.84677 A14 2.02173 0.00018 0.00310 -0.00157 0.00153 2.02326 A15 1.86561 -0.00004 -0.00064 0.00222 0.00157 1.86718 A16 1.90207 0.00007 -0.00149 0.00142 -0.00007 1.90201 A17 1.87728 -0.00014 -0.00071 0.00109 0.00038 1.87765 A18 1.93397 -0.00006 -0.00014 -0.00068 -0.00082 1.93316 A19 1.85454 -0.00003 -0.00038 -0.00253 -0.00291 1.85163 A20 1.94149 -0.00038 0.00184 0.00074 0.00255 1.94405 A21 1.91030 -0.00018 -0.00061 -0.00018 -0.00078 1.90951 A22 1.94567 0.00027 0.00250 0.00070 0.00317 1.94884 A23 1.85757 0.00035 0.00079 0.00260 0.00340 1.86097 A24 1.94124 -0.00002 -0.00133 -0.00278 -0.00415 1.93709 A25 1.86356 -0.00002 -0.00344 -0.00104 -0.00447 1.85910 A26 2.13077 -0.00048 0.00037 0.00142 0.00152 2.13228 A27 2.00848 0.00035 0.00002 -0.00074 -0.00099 2.00748 A28 2.14394 0.00014 0.00032 -0.00068 -0.00063 2.14331 A29 2.16567 0.00086 0.00639 -0.00210 0.00366 2.16933 A30 2.10797 -0.00057 0.00119 0.00191 0.00245 2.11042 A31 1.99119 -0.00031 -0.00080 0.00162 0.00018 1.99137 A32 1.85774 -0.00048 -0.00082 -0.00285 -0.00365 1.85409 A33 1.98064 0.00033 -0.00412 0.00139 -0.00268 1.97796 A34 1.89977 0.00018 0.00345 0.00066 0.00407 1.90384 A35 1.91387 0.00004 0.00242 0.00476 0.00720 1.92106 A36 1.90925 0.00001 -0.00168 -0.00151 -0.00321 1.90605 A37 1.90142 -0.00010 0.00066 -0.00254 -0.00183 1.89959 A38 2.13046 -0.00064 -0.00032 -0.00051 -0.00088 2.12958 A39 1.99909 0.00055 0.00122 -0.00150 -0.00033 1.99876 A40 2.15363 0.00009 -0.00077 0.00203 0.00122 2.15484 A41 2.00004 0.00007 -0.00121 -0.00594 -0.00718 1.99286 A42 1.88917 0.00013 -0.00251 0.00403 0.00140 1.89057 A43 1.92958 0.00010 0.00219 0.00640 0.00860 1.93818 A44 1.93043 0.00019 0.01075 0.00179 0.01252 1.94296 A45 1.83614 -0.00045 -0.00918 -0.00676 -0.01582 1.82032 A46 1.87467 -0.00005 -0.00001 0.00069 0.00077 1.87544 A47 1.66382 -0.00011 -0.00027 -0.01092 -0.01119 1.65262 A48 2.12505 -0.00006 -0.00158 -0.00006 -0.00196 2.12309 A49 2.06173 -0.00002 -0.00230 -0.00197 -0.00459 2.05714 A50 2.05759 0.00012 -0.00026 0.00227 0.00166 2.05925 A51 2.01493 -0.00002 0.00185 0.00302 0.00487 2.01979 A52 1.94468 0.00001 0.00051 -0.00129 -0.00079 1.94389 A53 1.86923 0.00018 -0.00212 0.00115 -0.00095 1.86828 A54 1.87216 -0.00002 0.00080 -0.00118 -0.00039 1.87177 A55 1.88485 -0.00015 -0.00212 -0.00284 -0.00495 1.87989 A56 1.87254 -0.00001 0.00096 0.00100 0.00196 1.87450 A57 2.15621 -0.00023 -0.00138 -0.00257 -0.00394 2.15227 A58 1.97140 0.00012 0.00102 0.00117 0.00220 1.97360 A59 2.15557 0.00011 0.00032 0.00140 0.00174 2.15731 A60 1.85482 -0.00022 -0.00109 0.00062 -0.00047 1.85435 D1 -0.65832 0.00016 0.01382 0.00469 0.01850 -0.63982 D2 -2.84177 -0.00010 0.01587 0.00714 0.02302 -2.81876 D3 1.34646 -0.00004 0.01646 0.00413 0.02061 1.36707 D4 -2.73982 0.00014 0.01023 0.00280 0.01301 -2.72681 D5 1.35992 -0.00011 0.01228 0.00525 0.01753 1.37744 D6 -0.73504 -0.00005 0.01287 0.00225 0.01512 -0.71992 D7 0.30765 0.00003 -0.04075 -0.02336 -0.06410 0.24355 D8 -2.88051 -0.00003 -0.04430 -0.00914 -0.05343 -2.93394 D9 2.42790 0.00000 -0.04157 -0.02373 -0.06531 2.36259 D10 -0.76026 -0.00006 -0.04512 -0.00952 -0.05464 -0.81490 D11 -1.80387 0.00016 -0.04355 -0.02414 -0.06771 -1.87158 D12 1.29115 0.00010 -0.04711 -0.00992 -0.05703 1.23412 D13 -2.86476 0.00012 0.00129 -0.01292 -0.01163 -2.87639 D14 -0.77342 0.00002 0.00184 -0.01088 -0.00903 -0.78245 D15 1.22405 -0.00000 0.00033 -0.01199 -0.01165 1.21240 D16 1.31431 0.00028 0.00035 -0.01271 -0.01237 1.30194 D17 -2.87753 0.00018 0.00091 -0.01068 -0.00977 -2.88730 D18 -0.88006 0.00016 -0.00061 -0.01178 -0.01239 -0.89245 D19 -0.70482 0.00009 0.00191 -0.01051 -0.00861 -0.71342 D20 1.38653 -0.00000 0.00247 -0.00848 -0.00601 1.38052 D21 -2.89919 -0.00003 0.00095 -0.00958 -0.00863 -2.90781 D22 -3.10132 0.00008 0.00275 -0.00630 -0.00353 -3.10485 D23 -0.00488 0.00003 -0.00054 0.00745 0.00689 0.00201 D24 2.89527 -0.00004 -0.00487 -0.02121 -0.02610 2.86917 D25 0.84749 -0.00012 -0.00659 -0.02474 -0.03133 0.81615 D26 -1.21020 -0.00015 -0.00348 -0.02378 -0.02725 -1.23745 D27 0.81028 0.00000 -0.00550 -0.02386 -0.02937 0.78091 D28 -1.23750 -0.00008 -0.00722 -0.02739 -0.03460 -1.27210 D29 2.98799 -0.00011 -0.00411 -0.02642 -0.03052 2.95748 D30 -1.20987 0.00015 -0.00456 -0.02110 -0.02567 -1.23555 D31 3.02553 0.00007 -0.00628 -0.02463 -0.03090 2.99462 D32 0.96783 0.00004 -0.00317 -0.02366 -0.02682 0.94102 D33 -0.76007 -0.00008 0.07175 0.04755 0.11934 -0.64072 D34 2.38180 0.00036 0.08535 0.04875 0.13407 2.51587 D35 1.31951 -0.00030 0.07253 0.04934 0.12191 1.44142 D36 -1.82181 0.00014 0.08613 0.05054 0.13663 -1.68518 D37 -2.94026 -0.00014 0.06820 0.04816 0.11640 -2.82387 D38 0.20160 0.00031 0.08180 0.04936 0.13112 0.33272 D39 2.99599 -0.00040 -0.00587 -0.00767 -0.01361 2.98238 D40 0.07141 -0.00024 -0.03805 -0.01623 -0.05432 0.01709 D41 -0.14533 0.00004 0.00764 -0.00646 0.00122 -0.14411 D42 -3.06991 0.00021 -0.02455 -0.01502 -0.03950 -3.10940 D43 -2.68043 0.00027 -0.02997 -0.01544 -0.04544 -2.72587 D44 1.49609 0.00034 -0.03000 -0.02025 -0.05031 1.44578 D45 -0.62427 0.00012 -0.03066 -0.01841 -0.04911 -0.67337 D46 0.25711 0.00007 0.00028 -0.00732 -0.00698 0.25013 D47 -1.84955 0.00015 0.00026 -0.01214 -0.01185 -1.86140 D48 2.31328 -0.00008 -0.00040 -0.01029 -0.01065 2.30264 D49 -0.31561 -0.00015 0.00059 -0.00957 -0.00895 -0.32456 D50 2.83097 -0.00020 -0.00386 -0.01279 -0.01661 2.81436 D51 1.83345 -0.00002 -0.00340 -0.00686 -0.01026 1.82318 D52 -1.30316 -0.00007 -0.00785 -0.01008 -0.01792 -1.32108 D53 -2.36549 -0.00010 -0.00206 -0.00800 -0.01010 -2.37560 D54 0.78109 -0.00016 -0.00651 -0.01122 -0.01776 0.76333 D55 -1.62285 -0.00075 -0.09049 -0.06440 -0.15492 -1.77778 D56 0.54037 -0.00036 -0.07940 -0.06314 -0.14256 0.39781 D57 2.58926 -0.00029 -0.07959 -0.05630 -0.13588 2.45338 D58 2.58563 -0.00039 -0.08855 -0.06499 -0.15353 2.43209 D59 -1.53433 0.00001 -0.07746 -0.06373 -0.14118 -1.67551 D60 0.51455 0.00008 -0.07765 -0.05688 -0.13449 0.38006 D61 0.49658 -0.00037 -0.08833 -0.06446 -0.15282 0.34376 D62 2.65980 0.00003 -0.07724 -0.06320 -0.14046 2.51934 D63 -1.57450 0.00010 -0.07744 -0.05635 -0.13377 -1.70827 D64 2.93430 0.00026 -0.00831 0.01094 0.00270 2.93701 D65 0.09473 0.00011 0.01078 0.00966 0.02038 0.11512 D66 -0.20223 0.00021 -0.01281 0.00768 -0.00507 -0.20730 D67 -3.04180 0.00006 0.00628 0.00640 0.01261 -3.02919 D68 0.70105 0.00029 0.12554 0.12148 0.24708 0.94813 D69 -1.44003 -0.00007 0.12179 0.11913 0.24074 -1.19929 D70 2.82405 0.00014 0.12133 0.12116 0.24260 3.06665 D71 -1.88601 0.00007 0.04237 0.02717 0.06956 -1.81645 D72 2.25619 0.00010 0.03948 0.02749 0.06697 2.32316 D73 0.21336 0.00000 0.03930 0.02630 0.06562 0.27898 D74 0.95425 0.00020 0.02307 0.02776 0.05082 1.00507 D75 -1.18674 0.00023 0.02017 0.02807 0.04824 -1.13850 D76 3.05362 0.00013 0.02000 0.02689 0.04688 3.10050 D77 -3.03471 0.00015 0.03449 0.02308 0.05757 -2.97715 D78 0.10702 -0.00004 0.03796 0.02208 0.06003 0.16705 D79 -0.85563 0.00014 0.03708 0.02259 0.05968 -0.79595 D80 2.28611 -0.00005 0.04056 0.02159 0.06215 2.34825 D81 1.15764 0.00004 0.03756 0.02173 0.05930 1.21694 D82 -1.98381 -0.00015 0.04103 0.02073 0.06176 -1.92205 D83 3.13390 0.00007 -0.00428 -0.00259 -0.00689 3.12701 D84 -0.00755 -0.00011 -0.00084 -0.00359 -0.00442 -0.01196 Item Value Threshold Converged? Maximum Force 0.001295 0.002500 YES RMS Force 0.000275 0.001667 YES Maximum Displacement 0.391323 0.010000 NO RMS Displacement 0.093839 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458883 0.000000 3 C 2.407808 1.525397 0.000000 4 O 2.703526 2.430930 1.211255 0.000000 5 O 3.621864 2.404571 1.356373 2.247519 0.000000 6 C 2.446068 1.544476 2.583651 3.624190 2.899385 7 C 3.835346 2.608619 3.306182 4.499693 2.980741 8 C 4.917104 3.925071 4.743801 5.902944 4.411277 9 O 4.995457 4.304574 5.384575 6.482582 5.310954 10 N 6.113698 5.004428 5.550755 6.710729 4.920040 11 C 7.379745 6.362046 6.982957 8.134918 6.365059 12 C 8.489481 7.323404 7.743108 8.896635 6.901862 13 O 8.464325 7.191175 7.381941 8.499018 6.380579 14 C 7.850881 7.007756 7.597128 8.662512 7.072423 15 S 8.009500 7.444012 8.296261 9.319929 8.043979 16 N 9.678092 8.551192 9.053812 10.220437 8.236831 17 C 10.917544 9.721134 10.090335 11.238053 9.152520 18 C 11.891521 10.747796 11.066982 12.176312 10.128567 19 O 13.034484 11.860122 12.119492 13.216345 11.126417 20 O 11.470054 10.427529 10.783958 11.863871 9.935567 21 H 1.017214 2.043046 2.435249 2.283873 3.775403 22 H 1.016443 2.045403 3.273419 3.634228 4.404525 23 H 2.160948 1.110090 2.096157 2.998167 2.692791 24 H 4.276725 3.226959 1.875100 2.267259 0.976830 25 H 2.534819 2.138040 3.475284 4.409747 3.953376 26 H 2.760899 2.165312 2.761749 3.631428 3.055628 27 H 4.032469 2.766921 3.566925 4.760533 3.265528 28 H 4.323338 2.976045 3.144347 4.311676 2.402848 29 H 6.338992 5.093954 5.381206 6.525425 4.532653 30 H 7.502920 6.561320 7.376442 8.551018 6.879319 31 H 7.408262 6.584393 7.023034 8.020520 6.492015 32 H 8.918250 8.039767 8.553171 9.612350 7.937919 33 H 9.821421 8.797409 9.434956 10.605422 8.732619 34 H 11.531117 10.329719 10.765424 11.935418 9.843657 35 H 10.743592 9.471048 9.693355 10.814162 8.657269 36 H 12.274364 11.257836 11.574447 12.625281 10.720741 37 H 6.740354 6.253571 7.223265 8.235853 7.117404 6 7 8 9 10 6 C 0.000000 7 C 1.532816 0.000000 8 C 2.528211 1.527869 0.000000 9 O 2.873974 2.419664 1.231532 0.000000 10 N 3.673259 2.437468 1.359903 2.276096 0.000000 11 C 4.961411 3.821628 2.485698 2.853892 1.451094 12 C 6.055432 4.722729 3.673417 4.275965 2.392414 13 O 6.069940 4.669800 3.969647 4.841883 2.647508 14 C 5.503997 4.682139 3.308286 3.391900 2.515320 15 S 5.906320 5.418565 3.948467 3.410894 3.721246 16 N 7.259271 5.944447 4.784851 5.166037 3.615330 17 C 8.494840 7.119559 6.088170 6.570242 4.843152 18 C 9.446024 8.164279 7.058911 7.476019 5.785024 19 O 10.590701 9.281857 8.226300 8.672541 6.934856 20 O 9.038013 7.898779 6.691444 6.998794 5.472745 21 H 3.320606 4.621413 5.821174 5.979748 6.964309 22 H 2.802871 4.106960 5.036334 4.917305 6.324706 23 H 2.157758 2.705593 4.066976 4.476552 5.122544 24 H 3.819556 3.911640 5.293281 6.230604 5.678625 25 H 1.094650 2.135755 2.619789 2.470303 3.940093 26 H 1.096325 2.177807 2.873767 3.208817 3.838290 27 H 2.163862 1.100703 2.123271 2.856219 2.962108 28 H 2.186312 1.092702 2.173540 3.283061 2.530779 29 H 3.941959 2.579300 2.073003 3.182119 1.014811 30 H 5.181213 4.092254 2.674040 2.672678 2.085275 31 H 5.105428 4.422396 3.258891 3.516253 2.537393 32 H 6.554135 5.662231 4.324366 4.453397 3.361826 33 H 7.434022 6.227180 4.911497 5.049237 3.899471 34 H 9.145691 7.737429 6.715133 7.128692 5.556307 35 H 8.344057 6.916517 6.080894 6.748870 4.784658 36 H 9.856168 8.764528 7.560623 7.845002 6.352226 37 H 4.738193 4.426751 3.028875 2.245580 3.254311 11 12 13 14 15 11 C 0.000000 12 C 1.539256 0.000000 13 O 2.423422 1.225917 0.000000 14 C 1.558749 2.538830 3.377079 0.000000 15 S 2.857451 4.081616 5.084439 1.839990 0.000000 16 N 2.445092 1.365487 2.283309 3.124428 4.338871 17 C 3.806917 2.455791 2.817914 4.351948 5.629208 18 C 4.644706 3.463803 3.813876 4.700813 5.892979 19 O 5.836753 4.590319 4.788751 5.887508 7.050592 20 O 4.254742 3.430092 3.964743 3.881573 4.961052 21 H 8.278378 9.319417 9.206223 8.773468 8.997105 22 H 7.503088 8.676123 8.762413 8.021211 8.005115 23 H 6.465202 7.325503 7.179100 7.323744 7.795624 24 H 7.102330 7.525005 6.888246 7.759929 8.820926 25 H 5.036427 6.292611 6.506841 5.519059 5.585855 26 H 5.068427 6.190192 6.184732 5.324309 5.739688 27 H 4.241534 5.001620 4.940828 5.341263 6.032355 28 H 3.980202 4.605375 4.282740 4.823733 5.866996 29 H 2.082785 2.378976 2.131983 3.135364 4.590422 30 H 1.096513 2.163850 3.194721 2.176198 2.779365 31 H 2.166947 3.064018 3.564225 1.093062 2.458257 32 H 2.202625 2.557532 3.411836 1.094008 2.361481 33 H 2.531707 2.044646 3.160297 2.944175 3.761819 34 H 4.518289 3.251966 3.648030 5.189670 6.280546 35 H 4.027481 2.505561 2.352279 4.714552 6.210616 36 H 5.154373 4.378877 4.836656 4.608944 5.570761 37 H 2.882654 4.369045 5.254783 2.372368 1.354659 16 17 18 19 20 16 N 0.000000 17 C 1.446840 0.000000 18 C 2.516945 1.525136 0.000000 19 O 3.639311 2.409854 1.207570 0.000000 20 O 2.693351 2.404674 1.355052 2.259573 0.000000 21 H 10.538475 11.736421 12.725398 13.849265 12.334273 22 H 9.785241 11.072742 12.092249 13.251808 11.683889 23 H 8.500763 9.638395 10.781426 11.871938 10.586183 24 H 8.871930 9.694753 10.622882 11.570550 10.450822 25 H 7.379605 8.703634 9.655025 10.830976 9.198515 26 H 7.426217 8.643261 9.446743 10.589168 8.916981 27 H 6.130378 7.267711 8.456411 9.544927 8.339081 28 H 5.919664 6.949781 7.954255 9.017662 7.739989 29 H 3.724302 4.733510 5.708004 6.785599 5.535587 30 H 2.615596 4.055653 4.997907 6.177568 4.684882 31 H 3.906783 5.014814 5.289427 6.433309 4.427954 32 H 2.768116 3.769683 3.827317 4.979227 2.863550 33 H 1.012033 2.119382 2.836520 3.958906 2.734087 34 H 2.108645 1.094716 2.124696 2.636278 3.184965 35 H 2.054073 1.094373 2.130528 2.780833 3.040320 36 H 3.664782 3.230495 1.879177 2.297744 0.976944 37 H 4.903178 6.301349 6.810283 8.004770 6.010767 21 22 23 24 25 21 H 0.000000 22 H 1.651035 0.000000 23 H 2.575530 2.362733 0.000000 24 H 4.244836 5.131166 3.525450 0.000000 25 H 3.534070 2.509487 2.576366 4.877660 0.000000 26 H 3.570064 3.314683 3.054959 3.832235 1.750834 27 H 4.748550 4.137825 2.403684 4.199780 2.549215 28 H 4.966590 4.788318 3.131436 3.213418 3.056510 29 H 7.095992 6.661814 5.173528 5.186069 4.440885 30 H 8.437864 7.477690 6.555571 7.692066 5.051895 31 H 8.286660 7.699638 7.032493 7.109957 5.260552 32 H 9.827457 9.107608 8.338274 8.568667 6.606321 33 H 10.730590 9.853405 8.774403 9.427408 7.412612 34 H 12.352284 11.616932 10.149419 10.412534 9.295566 35 H 11.501304 10.972068 9.369023 9.120806 8.682102 36 H 13.135028 12.512376 11.462722 11.198857 10.023229 37 H 7.741150 6.684021 6.609709 7.951134 4.304320 26 27 28 29 30 26 H 0.000000 27 H 3.076597 0.000000 28 H 2.502091 1.757691 0.000000 29 H 4.088253 3.049410 2.249509 0.000000 30 H 5.444877 4.314990 4.486337 2.856697 0.000000 31 H 4.740882 5.250475 4.421681 2.996987 2.999191 32 H 6.350481 6.283905 5.700664 3.795944 2.779634 33 H 7.592712 6.432030 6.355540 4.244654 2.404550 34 H 9.392733 7.752792 7.636697 5.486347 4.541876 35 H 8.493311 7.047996 6.596773 4.448009 4.451109 36 H 9.668000 9.251107 8.576622 6.401843 5.600728 37 H 4.646256 5.032424 5.041791 4.225955 2.707862 31 32 33 34 35 31 H 0.000000 32 H 1.763243 0.000000 33 H 3.908482 2.552255 0.000000 34 H 5.947993 4.652678 2.541741 0.000000 35 H 5.192379 4.237963 2.964943 1.764258 0.000000 36 H 5.065701 3.536576 3.654341 3.908596 3.799058 37 H 2.715784 3.276211 4.458463 6.927262 6.751383 36 37 36 H 0.000000 37 H 6.706972 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.049937 0.933965 -0.254008 2 6 0 -5.022996 -0.089075 -0.418682 3 6 0 -5.400913 -1.267954 0.472530 4 8 0 -6.484667 -1.426860 0.989603 5 8 0 -4.399995 -2.173664 0.605194 6 6 0 -3.641396 0.530614 -0.114419 7 6 0 -2.426335 -0.279919 -0.579379 8 6 0 -1.157297 0.570912 -0.582904 9 8 0 -1.166134 1.760278 -0.902281 10 7 0 -0.022274 -0.087697 -0.226124 11 6 0 1.314387 0.465218 -0.341443 12 6 0 2.271664 -0.737254 -0.425045 13 8 0 1.937634 -1.860215 -0.064137 14 6 0 1.709121 1.380857 0.856676 15 16 0 1.600897 3.181993 0.496455 16 7 0 3.505314 -0.445308 -0.932421 17 6 0 4.601498 -1.386134 -0.851356 18 6 0 5.661137 -1.078844 0.201629 19 8 0 6.710316 -1.671625 0.279475 20 8 0 5.302008 -0.076608 1.039909 21 1 0 -6.961656 0.495685 -0.147226 22 1 0 -6.075593 1.539174 -1.070231 23 1 0 -4.979924 -0.521179 -1.440314 24 1 0 -4.762008 -2.890973 1.160722 25 1 0 -3.606666 1.499518 -0.622628 26 1 0 -3.576422 0.747627 0.958246 27 1 0 -2.584477 -0.613874 -1.616207 28 1 0 -2.290376 -1.183002 0.020581 29 1 0 -0.043487 -1.075552 0.005250 30 1 0 1.383191 1.046264 -1.268802 31 1 0 1.089624 1.109315 1.715321 32 1 0 2.753403 1.224890 1.143039 33 1 0 3.725519 0.526196 -1.111030 34 1 0 5.117078 -1.481843 -1.812304 35 1 0 4.169008 -2.362827 -0.613287 36 1 0 6.038020 0.026267 1.674040 37 1 0 0.312167 3.134716 0.081677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5849949 0.0997940 0.0892126 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1679.2907103052 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12957498 A.U. after 16 cycles Convg = 0.5156D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002936431 RMS 0.000518333 Step number 24 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.61D-01 RLast= 7.42D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00078 0.00231 0.00281 0.00470 0.00499 Eigenvalues --- 0.00752 0.00898 0.01064 0.01402 0.01593 Eigenvalues --- 0.01649 0.01970 0.02246 0.02346 0.02569 Eigenvalues --- 0.02981 0.03356 0.03498 0.03836 0.03970 Eigenvalues --- 0.03975 0.04152 0.04247 0.04268 0.04653 Eigenvalues --- 0.04703 0.04957 0.05143 0.05392 0.05487 Eigenvalues --- 0.05513 0.05593 0.06033 0.06872 0.07014 Eigenvalues --- 0.07463 0.08878 0.09575 0.10773 0.11757 Eigenvalues --- 0.12770 0.12848 0.13923 0.14094 0.15518 Eigenvalues --- 0.15963 0.16013 0.16030 0.16131 0.16458 Eigenvalues --- 0.16684 0.18140 0.18627 0.18983 0.19473 Eigenvalues --- 0.21667 0.21864 0.22204 0.22778 0.23025 Eigenvalues --- 0.23968 0.24293 0.24935 0.25044 0.25242 Eigenvalues --- 0.25470 0.25606 0.26119 0.26392 0.27101 Eigenvalues --- 0.27479 0.29649 0.30442 0.34134 0.34201 Eigenvalues --- 0.34261 0.34312 0.34319 0.34344 0.34479 Eigenvalues --- 0.34599 0.34615 0.34929 0.35279 0.35657 Eigenvalues --- 0.36519 0.38107 0.38849 0.39482 0.43897 Eigenvalues --- 0.43914 0.46301 0.47649 0.60883 0.60984 Eigenvalues --- 0.63161 0.66307 0.68263 0.75574 0.76663 Eigenvalues --- 0.92124 0.92452 0.93636 0.94051 1.00262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.960 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03320385 RMS(Int)= 0.00117053 Iteration 2 RMS(Cart)= 0.00115854 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75689 0.00009 0.00000 0.00127 0.00127 2.75815 R2 1.92226 -0.00003 0.00000 0.00014 0.00014 1.92239 R3 1.92080 -0.00001 0.00000 0.00020 0.00020 1.92100 R4 2.88258 0.00018 0.00000 0.00096 0.00096 2.88354 R5 2.91864 0.00014 0.00000 -0.00020 -0.00020 2.91844 R6 2.09777 -0.00010 0.00000 0.00007 0.00007 2.09783 R7 2.28894 -0.00017 0.00000 0.00021 0.00021 2.28915 R8 2.56317 -0.00041 0.00000 -0.00279 -0.00279 2.56038 R9 1.84594 -0.00050 0.00000 -0.00004 -0.00004 1.84590 R10 2.89660 0.00028 0.00000 0.00016 0.00016 2.89676 R11 2.06859 0.00005 0.00000 0.00021 0.00021 2.06880 R12 2.07175 -0.00011 0.00000 -0.00029 -0.00029 2.07147 R13 2.88725 -0.00011 0.00000 -0.00029 -0.00029 2.88697 R14 2.08003 -0.00013 0.00000 -0.00037 -0.00037 2.07966 R15 2.06491 0.00007 0.00000 0.00013 0.00013 2.06503 R16 2.32726 -0.00044 0.00000 -0.00124 -0.00124 2.32602 R17 2.56984 0.00016 0.00000 0.00258 0.00258 2.57242 R18 2.74217 -0.00094 0.00000 -0.00205 -0.00205 2.74012 R19 1.91772 0.00007 0.00000 0.00084 0.00084 1.91855 R20 2.90877 -0.00009 0.00000 0.00044 0.00044 2.90921 R21 2.94561 0.00030 0.00000 0.00212 0.00212 2.94773 R22 2.07211 -0.00039 0.00000 -0.00020 -0.00020 2.07191 R23 2.31665 0.00027 0.00000 0.00026 0.00026 2.31690 R24 2.58040 -0.00056 0.00000 0.00028 0.00028 2.58067 R25 3.47708 -0.00023 0.00000 -0.00153 -0.00153 3.47554 R26 2.06559 -0.00024 0.00000 -0.00028 -0.00028 2.06531 R27 2.06738 0.00035 0.00000 0.00015 0.00015 2.06752 R28 2.55993 -0.00109 0.00000 -0.00244 -0.00244 2.55749 R29 2.73413 -0.00048 0.00000 -0.00080 -0.00080 2.73333 R30 1.91247 -0.00018 0.00000 0.00003 0.00003 1.91249 R31 2.88209 -0.00039 0.00000 -0.00013 -0.00013 2.88196 R32 2.06871 0.00013 0.00000 0.00033 0.00033 2.06904 R33 2.06807 -0.00008 0.00000 -0.00034 -0.00034 2.06772 R34 2.28198 0.00006 0.00000 0.00037 0.00037 2.28235 R35 2.56068 -0.00061 0.00000 -0.00293 -0.00293 2.55774 R36 1.84616 -0.00057 0.00000 -0.00017 -0.00017 1.84598 A1 1.91838 0.00007 0.00000 -0.00092 -0.00093 1.91745 A2 1.92268 -0.00004 0.00000 -0.00086 -0.00086 1.92181 A3 1.89465 -0.00004 0.00000 -0.00128 -0.00128 1.89336 A4 1.87717 -0.00060 0.00000 -0.00424 -0.00424 1.87293 A5 1.90296 0.00006 0.00000 -0.00071 -0.00070 1.90226 A6 1.98685 0.00003 0.00000 -0.00186 -0.00186 1.98499 A7 2.00051 0.00055 0.00000 0.00430 0.00429 2.00480 A8 1.81984 0.00021 0.00000 0.00158 0.00157 1.82141 A9 1.87840 -0.00023 0.00000 0.00109 0.00108 1.87948 A10 2.18031 -0.00024 0.00000 -0.00280 -0.00286 2.17745 A11 1.97184 0.00085 0.00000 0.00377 0.00371 1.97554 A12 2.13046 -0.00063 0.00000 -0.00165 -0.00171 2.12875 A13 1.84677 -0.00012 0.00000 -0.00058 -0.00058 1.84619 A14 2.02326 0.00036 0.00000 0.00101 0.00101 2.02427 A15 1.86718 -0.00013 0.00000 -0.00113 -0.00113 1.86605 A16 1.90201 -0.00017 0.00000 0.00187 0.00186 1.90387 A17 1.87765 -0.00018 0.00000 -0.00139 -0.00139 1.87626 A18 1.93316 0.00006 0.00000 0.00064 0.00064 1.93380 A19 1.85163 0.00003 0.00000 -0.00137 -0.00137 1.85026 A20 1.94405 0.00029 0.00000 -0.00029 -0.00029 1.94376 A21 1.90951 0.00019 0.00000 0.00108 0.00108 1.91059 A22 1.94884 -0.00020 0.00000 -0.00121 -0.00121 1.94763 A23 1.86097 -0.00019 0.00000 0.00155 0.00155 1.86252 A24 1.93709 -0.00010 0.00000 -0.00137 -0.00137 1.93572 A25 1.85910 -0.00001 0.00000 0.00046 0.00046 1.85955 A26 2.13228 0.00143 0.00000 0.00187 0.00185 2.13414 A27 2.00748 0.00014 0.00000 -0.00047 -0.00049 2.00700 A28 2.14331 -0.00157 0.00000 -0.00153 -0.00155 2.14177 A29 2.16933 -0.00294 0.00000 -0.00872 -0.00884 2.16049 A30 2.11042 0.00126 0.00000 0.00272 0.00260 2.11302 A31 1.99137 0.00168 0.00000 0.00194 0.00182 1.99320 A32 1.85409 0.00119 0.00000 0.00551 0.00551 1.85960 A33 1.97796 -0.00085 0.00000 -0.00291 -0.00292 1.97504 A34 1.90384 -0.00004 0.00000 -0.00042 -0.00043 1.90341 A35 1.92106 -0.00012 0.00000 0.00098 0.00098 1.92205 A36 1.90605 0.00003 0.00000 -0.00037 -0.00037 1.90567 A37 1.89959 -0.00017 0.00000 -0.00258 -0.00258 1.89701 A38 2.12958 0.00061 0.00000 0.00097 0.00095 2.13053 A39 1.99876 -0.00017 0.00000 0.00077 0.00076 1.99952 A40 2.15484 -0.00044 0.00000 -0.00171 -0.00172 2.15312 A41 1.99286 -0.00011 0.00000 0.00017 0.00015 1.99300 A42 1.89057 0.00043 0.00000 0.00172 0.00170 1.89227 A43 1.93818 0.00000 0.00000 0.00194 0.00191 1.94010 A44 1.94296 -0.00100 0.00000 -0.01263 -0.01263 1.93033 A45 1.82032 0.00067 0.00000 0.00917 0.00916 1.82948 A46 1.87544 -0.00000 0.00000 -0.00029 -0.00028 1.87516 A47 1.65262 0.00239 0.00000 0.00625 0.00625 1.65888 A48 2.12309 -0.00021 0.00000 -0.00004 -0.00005 2.12304 A49 2.05714 0.00016 0.00000 0.00127 0.00126 2.05840 A50 2.05925 0.00008 0.00000 0.00079 0.00078 2.06003 A51 2.01979 -0.00053 0.00000 -0.00204 -0.00204 2.01775 A52 1.94389 0.00010 0.00000 0.00018 0.00018 1.94407 A53 1.86828 0.00025 0.00000 0.00180 0.00180 1.87008 A54 1.87177 0.00019 0.00000 0.00009 0.00009 1.87185 A55 1.87989 0.00007 0.00000 0.00016 0.00016 1.88006 A56 1.87450 -0.00005 0.00000 -0.00008 -0.00008 1.87441 A57 2.15227 0.00054 0.00000 -0.00024 -0.00024 2.15203 A58 1.97360 -0.00028 0.00000 0.00014 0.00014 1.97375 A59 2.15731 -0.00026 0.00000 0.00009 0.00009 2.15740 A60 1.85435 -0.00011 0.00000 -0.00085 -0.00085 1.85350 D1 -0.63982 0.00012 0.00000 -0.00742 -0.00742 -0.64724 D2 -2.81876 -0.00022 0.00000 -0.00955 -0.00955 -2.82830 D3 1.36707 0.00002 0.00000 -0.00921 -0.00921 1.35786 D4 -2.72681 0.00014 0.00000 -0.00472 -0.00473 -2.73153 D5 1.37744 -0.00019 0.00000 -0.00685 -0.00685 1.37060 D6 -0.71992 0.00004 0.00000 -0.00651 -0.00651 -0.72643 D7 0.24355 0.00031 0.00000 0.03437 0.03436 0.27791 D8 -2.93394 -0.00024 0.00000 0.01334 0.01334 -2.92060 D9 2.36259 0.00031 0.00000 0.03316 0.03315 2.39574 D10 -0.81490 -0.00024 0.00000 0.01213 0.01213 -0.80277 D11 -1.87158 0.00045 0.00000 0.03776 0.03776 -1.83381 D12 1.23412 -0.00009 0.00000 0.01674 0.01674 1.25086 D13 -2.87639 0.00009 0.00000 0.01974 0.01974 -2.85666 D14 -0.78245 -0.00000 0.00000 0.01777 0.01777 -0.76468 D15 1.21240 -0.00013 0.00000 0.01650 0.01650 1.22891 D16 1.30194 0.00044 0.00000 0.02284 0.02284 1.32478 D17 -2.88730 0.00035 0.00000 0.02087 0.02087 -2.86643 D18 -0.89245 0.00023 0.00000 0.01960 0.01960 -0.87284 D19 -0.71342 0.00002 0.00000 0.01771 0.01771 -0.69572 D20 1.38052 -0.00008 0.00000 0.01574 0.01574 1.39626 D21 -2.90781 -0.00020 0.00000 0.01447 0.01447 -2.89334 D22 -3.10485 0.00023 0.00000 0.01016 0.01016 -3.09469 D23 0.00201 -0.00029 0.00000 -0.01022 -0.01022 -0.00821 D24 2.86917 -0.00002 0.00000 -0.00745 -0.00745 2.86172 D25 0.81615 -0.00008 0.00000 -0.00985 -0.00986 0.80630 D26 -1.23745 -0.00007 0.00000 -0.01037 -0.01037 -1.24782 D27 0.78091 0.00006 0.00000 -0.00562 -0.00562 0.77529 D28 -1.27210 -0.00001 0.00000 -0.00803 -0.00803 -1.28013 D29 2.95748 0.00000 0.00000 -0.00854 -0.00854 2.94893 D30 -1.23555 0.00009 0.00000 -0.00353 -0.00353 -1.23907 D31 2.99462 0.00003 0.00000 -0.00594 -0.00594 2.98869 D32 0.94102 0.00004 0.00000 -0.00645 -0.00645 0.93457 D33 -0.64072 -0.00018 0.00000 -0.02382 -0.02382 -0.66455 D34 2.51587 -0.00019 0.00000 -0.01374 -0.01373 2.50213 D35 1.44142 0.00010 0.00000 -0.02172 -0.02172 1.41970 D36 -1.68518 0.00010 0.00000 -0.01164 -0.01163 -1.69681 D37 -2.82387 -0.00007 0.00000 -0.02100 -0.02101 -2.84487 D38 0.33272 -0.00008 0.00000 -0.01092 -0.01091 0.32181 D39 2.98238 0.00012 0.00000 -0.00363 -0.00363 2.97875 D40 0.01709 -0.00011 0.00000 0.02553 0.02554 0.04262 D41 -0.14411 0.00009 0.00000 0.00649 0.00648 -0.13763 D42 -3.10940 -0.00014 0.00000 0.03565 0.03565 -3.07376 D43 -2.72587 -0.00076 0.00000 0.00184 0.00183 -2.72405 D44 1.44578 -0.00091 0.00000 -0.00137 -0.00138 1.44440 D45 -0.67337 -0.00009 0.00000 0.00418 0.00417 -0.66920 D46 0.25013 -0.00054 0.00000 -0.02538 -0.02537 0.22476 D47 -1.86140 -0.00069 0.00000 -0.02859 -0.02858 -1.88998 D48 2.30264 0.00012 0.00000 -0.02304 -0.02303 2.27960 D49 -0.32456 0.00022 0.00000 0.01549 0.01548 -0.30908 D50 2.81436 0.00055 0.00000 0.02428 0.02428 2.83864 D51 1.82318 -0.00014 0.00000 0.01597 0.01597 1.83915 D52 -1.32108 0.00018 0.00000 0.02476 0.02476 -1.29632 D53 -2.37560 -0.00040 0.00000 0.01317 0.01317 -2.36243 D54 0.76333 -0.00008 0.00000 0.02196 0.02196 0.78529 D55 -1.77778 0.00100 0.00000 0.00955 0.00955 -1.76823 D56 0.39781 -0.00005 0.00000 -0.00552 -0.00552 0.39229 D57 2.45338 0.00021 0.00000 -0.00371 -0.00371 2.44967 D58 2.43209 0.00013 0.00000 0.00377 0.00377 2.43587 D59 -1.67551 -0.00093 0.00000 -0.01129 -0.01129 -1.68680 D60 0.38006 -0.00066 0.00000 -0.00948 -0.00949 0.37058 D61 0.34376 0.00026 0.00000 0.00522 0.00523 0.34899 D62 2.51934 -0.00079 0.00000 -0.00984 -0.00984 2.50951 D63 -1.70827 -0.00053 0.00000 -0.00803 -0.00803 -1.71630 D64 2.93701 -0.00010 0.00000 -0.00417 -0.00417 2.93284 D65 0.11512 -0.00021 0.00000 -0.01150 -0.01149 0.10362 D66 -0.20730 0.00023 0.00000 0.00476 0.00476 -0.20254 D67 -3.02919 0.00012 0.00000 -0.00256 -0.00257 -3.03176 D68 0.94813 -0.00146 0.00000 -0.11680 -0.11679 0.83134 D69 -1.19929 -0.00116 0.00000 -0.10925 -0.10928 -1.30857 D70 3.06665 -0.00106 0.00000 -0.10806 -0.10803 2.95862 D71 -1.81645 0.00005 0.00000 0.00208 0.00208 -1.81436 D72 2.32316 0.00013 0.00000 0.00340 0.00340 2.32656 D73 0.27898 -0.00002 0.00000 0.00232 0.00232 0.28130 D74 1.00507 0.00017 0.00000 0.00950 0.00950 1.01457 D75 -1.13850 0.00025 0.00000 0.01081 0.01081 -1.12769 D76 3.10050 0.00010 0.00000 0.00974 0.00974 3.11024 D77 -2.97715 -0.00001 0.00000 -0.01851 -0.01851 -2.99566 D78 0.16705 0.00004 0.00000 -0.01653 -0.01653 0.15053 D79 -0.79595 -0.00011 0.00000 -0.01966 -0.01966 -0.81561 D80 2.34825 -0.00005 0.00000 -0.01767 -0.01767 2.33058 D81 1.21694 -0.00004 0.00000 -0.01964 -0.01964 1.19730 D82 -1.92205 0.00001 0.00000 -0.01765 -0.01765 -1.93970 D83 3.12701 -0.00002 0.00000 -0.00043 -0.00043 3.12658 D84 -0.01196 0.00004 0.00000 0.00156 0.00156 -0.01040 Item Value Threshold Converged? Maximum Force 0.002936 0.002500 NO RMS Force 0.000518 0.001667 YES Maximum Displacement 0.227159 0.010000 NO RMS Displacement 0.033049 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459552 0.000000 3 C 2.405012 1.525903 0.000000 4 O 2.700357 2.429702 1.211368 0.000000 5 O 3.619109 2.406737 1.354896 2.245241 0.000000 6 C 2.445905 1.544370 2.587541 3.635378 2.903049 7 C 3.833343 2.609422 3.324447 4.521538 3.011263 8 C 4.911003 3.924201 4.759666 5.925788 4.439087 9 O 4.991445 4.306706 5.400839 6.505073 5.337842 10 N 6.109236 5.004114 5.569023 6.739301 4.949795 11 C 7.368014 6.356817 6.998424 8.161520 6.394226 12 C 8.490772 7.331266 7.774813 8.939767 6.949001 13 O 8.476962 7.207719 7.424291 8.554730 6.436860 14 C 7.830847 6.995705 7.606635 8.688969 7.092636 15 S 7.961014 7.407636 8.279368 9.316863 8.040851 16 N 9.680252 8.562914 9.088706 10.264846 8.289250 17 C 10.924092 9.737010 10.130785 11.289161 9.210328 18 C 11.879030 10.744943 11.086844 12.209834 10.163033 19 O 13.020262 11.855068 12.135444 13.245705 11.155761 20 O 11.444096 10.412084 10.791262 11.887302 9.956495 21 H 1.017287 2.043059 2.432678 2.275956 3.772644 22 H 1.016548 2.045487 3.271977 3.628196 4.405480 23 H 2.160290 1.110125 2.097844 2.985438 2.704857 24 H 4.272129 3.227931 1.873413 2.263589 0.976807 25 H 2.526130 2.137177 3.475285 4.411907 3.958783 26 H 2.769987 2.166486 2.760531 3.650704 3.040399 27 H 4.024618 2.765311 3.583859 4.771321 3.304943 28 H 4.329143 2.980724 3.170956 4.347096 2.439797 29 H 6.343312 5.099544 5.409244 6.565781 4.571889 30 H 7.482860 6.549569 7.384381 8.565600 6.904368 31 H 7.387401 6.570832 7.031627 8.050251 6.508201 32 H 8.899175 8.029355 8.565154 9.642259 7.960927 33 H 9.815511 8.802713 9.462120 10.641226 8.777876 34 H 11.549085 10.358631 10.819556 11.997474 9.917697 35 H 10.758882 9.493551 9.742224 10.874990 8.722604 36 H 12.239401 11.233645 11.571441 12.639437 10.729922 37 H 6.728654 6.239749 7.239585 8.273853 7.140205 6 7 8 9 10 6 C 0.000000 7 C 1.532898 0.000000 8 C 2.527906 1.527718 0.000000 9 O 2.882552 2.420193 1.230877 0.000000 10 N 3.670105 2.438083 1.361268 2.275787 0.000000 11 C 4.954040 3.817890 2.480104 2.842073 1.450009 12 C 6.057733 4.730032 3.675407 4.267619 2.396683 13 O 6.079100 4.683059 3.976247 4.839629 2.652925 14 C 5.488959 4.675681 3.298971 3.377422 2.512964 15 S 5.871808 5.394018 3.925242 3.380395 3.712927 16 N 7.264031 5.956187 4.789412 5.157137 3.622350 17 C 8.501062 7.133638 6.093154 6.561668 4.848729 18 C 9.433811 8.163415 7.051639 7.458910 5.778738 19 O 10.575660 9.278684 8.217611 8.655701 6.925586 20 O 9.014722 7.889077 6.676820 6.975354 5.461988 21 H 3.321446 4.621740 5.817584 5.976441 6.963746 22 H 2.798768 4.095083 5.018441 4.899190 6.309021 23 H 2.158510 2.701616 4.063236 4.473236 5.120334 24 H 3.826890 3.947212 5.329726 6.264659 5.721142 25 H 1.094763 2.134868 2.615901 2.474062 3.934811 26 H 1.096173 2.178228 2.875579 3.227404 3.832196 27 H 2.164581 1.100507 2.124171 2.849803 2.968733 28 H 2.185573 1.092768 2.172473 3.284441 2.527629 29 H 3.944179 2.582942 2.076094 3.182837 1.015253 30 H 5.170325 4.082156 2.663468 2.651701 2.083942 31 H 5.086582 4.416393 3.249281 3.503969 2.534940 32 H 6.539599 5.657728 4.316507 4.439122 3.359963 33 H 7.434116 6.234603 4.913146 5.037127 3.905620 34 H 9.163441 7.762193 6.727819 7.124281 5.569173 35 H 8.355966 6.934910 6.089427 6.744423 4.792524 36 H 9.824374 8.748304 7.541093 7.818647 6.336570 37 H 4.732740 4.397254 2.986222 2.182401 3.221793 11 12 13 14 15 11 C 0.000000 12 C 1.539490 0.000000 13 O 2.424379 1.226053 0.000000 14 C 1.559872 2.540817 3.386598 0.000000 15 S 2.857791 4.084062 5.091110 1.839178 0.000000 16 N 2.446005 1.365634 2.282503 3.113184 4.334636 17 C 3.806865 2.455512 2.815557 4.341198 5.626126 18 C 4.640131 3.460917 3.807358 4.683696 5.890163 19 O 5.831099 4.584679 4.775272 5.869085 7.049712 20 O 4.249128 3.429968 3.965355 3.863119 4.957211 21 H 8.270805 9.326357 9.225726 8.759360 8.952494 22 H 7.477870 8.663532 8.761181 7.986471 7.940966 23 H 6.457990 7.331896 7.192097 7.310480 7.758901 24 H 7.146234 7.589487 6.964245 7.797822 8.832783 25 H 5.024218 6.290232 6.511618 5.493303 5.537843 26 H 5.060553 6.188225 6.189103 5.310171 5.711166 27 H 4.242084 5.015999 4.960053 5.337751 6.008007 28 H 3.976314 4.612381 4.296197 4.822080 5.849607 29 H 2.083330 2.383785 2.138909 3.145933 4.592022 30 H 1.096407 2.163702 3.192061 2.175184 2.778495 31 H 2.169092 3.072509 3.584321 1.092913 2.447744 32 H 2.205060 2.560024 3.421433 1.094086 2.368351 33 H 2.533532 2.045542 3.160474 2.928217 3.755003 34 H 4.520054 3.252888 3.648649 5.176043 6.271992 35 H 4.029370 2.507320 2.351985 4.713179 6.213259 36 H 5.147094 4.376905 4.833696 4.588713 5.568075 37 H 2.829016 4.314561 5.220509 2.377413 1.353367 16 17 18 19 20 16 N 0.000000 17 C 1.446417 0.000000 18 C 2.514923 1.525069 0.000000 19 O 3.638762 2.409806 1.207765 0.000000 20 O 2.688495 2.403471 1.353500 2.258408 0.000000 21 H 10.546259 11.749898 12.720130 13.842214 12.315607 22 H 9.774023 11.066245 12.067943 13.227376 11.645271 23 H 8.514857 9.657867 10.783986 11.873921 10.575533 24 H 8.940978 9.771167 10.676914 11.618918 10.492130 25 H 7.379740 8.705397 9.638142 10.813133 9.167988 26 H 7.423583 8.639525 9.422795 10.559901 8.883916 27 H 6.153513 7.295537 8.470736 9.559194 8.342422 28 H 5.930336 6.962718 7.951900 9.010799 7.731347 29 H 3.730990 4.739327 5.704382 6.776588 5.532447 30 H 2.623847 4.062902 5.005575 6.187083 4.690141 31 H 3.900199 5.008378 5.270442 6.410250 4.405601 32 H 2.752584 3.754461 3.806532 4.957492 2.842641 33 H 1.012048 2.119488 2.838071 3.964858 2.729465 34 H 2.108536 1.094890 2.124829 2.641944 3.178649 35 H 2.054903 1.094192 2.130461 2.773821 3.046163 36 H 3.660290 3.228978 1.877194 2.295565 0.976853 37 H 4.826351 6.230965 6.757237 7.953590 5.974301 21 22 23 24 25 21 H 0.000000 22 H 1.650418 0.000000 23 H 2.570705 2.362741 0.000000 24 H 4.238816 5.129329 3.531459 0.000000 25 H 3.525938 2.498084 2.582974 4.883905 0.000000 26 H 3.580933 3.321128 3.055098 3.825344 1.749898 27 H 4.740816 4.119831 2.397496 4.239738 2.552232 28 H 4.976967 4.784180 3.128526 3.260092 3.054818 29 H 7.105207 6.653548 5.172700 5.241217 4.440488 30 H 8.420012 7.443611 6.541713 7.729218 5.037522 31 H 8.273449 7.664624 7.018375 7.145982 5.228621 32 H 9.814924 9.073783 8.327629 8.610833 6.581246 33 H 10.729391 9.833946 8.782814 9.488114 7.407527 34 H 12.377207 11.621682 10.183601 10.504239 9.308983 35 H 11.524384 10.973859 9.392959 9.206394 8.689583 36 H 13.107319 12.465808 11.444637 11.228378 9.984568 37 H 7.734033 6.643037 6.570136 7.992870 4.277490 26 27 28 29 30 26 H 0.000000 27 H 3.076937 0.000000 28 H 2.499466 1.757887 0.000000 29 H 4.089427 3.054162 2.251207 0.000000 30 H 5.436008 4.307409 4.476092 2.850943 0.000000 31 H 4.721138 5.247913 4.423222 3.015628 2.997262 32 H 6.334526 6.284156 5.700565 3.806377 2.783043 33 H 7.586616 6.450157 6.362249 4.250632 2.417014 34 H 9.399356 7.793222 7.660162 5.498148 4.550294 35 H 8.495915 7.078530 6.614667 4.456190 4.455770 36 H 9.624882 9.249085 8.560756 6.393870 5.606492 37 H 4.683063 4.972759 5.030333 4.208073 2.603300 31 32 33 34 35 31 H 0.000000 32 H 1.763005 0.000000 33 H 3.895396 2.531192 0.000000 34 H 5.940254 4.632043 2.538674 0.000000 35 H 5.198273 4.234390 2.965928 1.764198 0.000000 36 H 5.037505 3.515389 3.652014 3.903296 3.802521 37 H 2.763598 3.278628 4.370081 6.838147 6.693998 36 37 36 H 0.000000 37 H 6.681120 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.033441 0.953931 -0.237492 2 6 0 -5.017498 -0.080230 -0.406792 3 6 0 -5.418381 -1.259229 0.475043 4 8 0 -6.518682 -1.419375 0.955776 5 8 0 -4.430393 -2.174361 0.623891 6 6 0 -3.630196 0.522189 -0.094438 7 6 0 -2.422142 -0.283965 -0.584843 8 6 0 -1.150282 0.562375 -0.583027 9 8 0 -1.151191 1.750920 -0.903054 10 7 0 -0.016510 -0.104021 -0.231565 11 6 0 1.316652 0.453330 -0.352247 12 6 0 2.283855 -0.740469 -0.449166 13 8 0 1.957565 -1.872012 -0.108063 14 6 0 1.710657 1.367155 0.848954 15 16 0 1.577679 3.168230 0.501072 16 7 0 3.521971 -0.430047 -0.934615 17 6 0 4.624222 -1.363199 -0.854660 18 6 0 5.663835 -1.064811 0.220517 19 8 0 6.709336 -1.661909 0.315911 20 8 0 5.291151 -0.068257 1.057147 21 1 0 -6.951252 0.524990 -0.145270 22 1 0 -6.044867 1.568570 -1.047095 23 1 0 -4.978022 -0.504161 -1.432024 24 1 0 -4.813038 -2.892936 1.163692 25 1 0 -3.591552 1.502128 -0.580991 26 1 0 -3.557760 0.716015 0.982028 27 1 0 -2.590275 -0.600390 -1.625383 28 1 0 -2.283896 -1.196930 -0.000440 29 1 0 -0.035013 -1.098566 -0.028397 30 1 0 1.376543 1.041495 -1.275603 31 1 0 1.091891 1.094669 1.707638 32 1 0 2.755298 1.213883 1.135754 33 1 0 3.735550 0.545270 -1.100090 34 1 0 5.155855 -1.435883 -1.809054 35 1 0 4.198159 -2.348271 -0.641681 36 1 0 6.015183 0.028062 1.705793 37 1 0 0.343575 3.092390 -0.049235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5882099 0.0995703 0.0891343 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1679.5870490551 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12989672 A.U. after 12 cycles Convg = 0.5451D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001676834 RMS 0.000307367 Step number 25 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.15D-01 RLast= 2.40D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00081 0.00230 0.00267 0.00487 0.00502 Eigenvalues --- 0.00752 0.00896 0.01088 0.01435 0.01588 Eigenvalues --- 0.01655 0.01977 0.02244 0.02435 0.02567 Eigenvalues --- 0.02988 0.03366 0.03498 0.03865 0.03969 Eigenvalues --- 0.03974 0.04168 0.04249 0.04277 0.04636 Eigenvalues --- 0.04706 0.05075 0.05156 0.05408 0.05508 Eigenvalues --- 0.05517 0.05623 0.06026 0.06905 0.07015 Eigenvalues --- 0.07348 0.08886 0.09566 0.10758 0.11844 Eigenvalues --- 0.12774 0.12832 0.13917 0.14053 0.15537 Eigenvalues --- 0.15935 0.16009 0.16019 0.16076 0.16444 Eigenvalues --- 0.16689 0.18232 0.18580 0.19137 0.19493 Eigenvalues --- 0.21569 0.21863 0.22207 0.22520 0.22932 Eigenvalues --- 0.23965 0.24171 0.24917 0.24990 0.25051 Eigenvalues --- 0.25477 0.25851 0.26032 0.26412 0.27138 Eigenvalues --- 0.27483 0.29337 0.31006 0.34107 0.34195 Eigenvalues --- 0.34256 0.34313 0.34319 0.34336 0.34411 Eigenvalues --- 0.34485 0.34616 0.34628 0.35053 0.35689 Eigenvalues --- 0.36599 0.38064 0.38822 0.39385 0.43898 Eigenvalues --- 0.43914 0.46251 0.47347 0.60890 0.60907 Eigenvalues --- 0.63143 0.66565 0.68227 0.75536 0.76661 Eigenvalues --- 0.92123 0.92451 0.93697 0.94061 1.00298 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.300 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.74510 0.05945 0.37449 -0.16288 0.13825 DIIS coeff's: -0.18051 0.02611 Cosine: 0.927 > 0.500 Length: 0.756 GDIIS step was calculated using 7 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03861243 RMS(Int)= 0.00039893 Iteration 2 RMS(Cart)= 0.00073414 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75815 0.00001 0.00034 -0.00013 0.00021 2.75836 R2 1.92239 -0.00004 0.00009 -0.00012 -0.00004 1.92236 R3 1.92100 -0.00001 0.00006 -0.00002 0.00004 1.92104 R4 2.88354 -0.00032 -0.00008 0.00018 0.00011 2.88364 R5 2.91844 -0.00036 -0.00058 -0.00080 -0.00138 2.91705 R6 2.09783 -0.00017 -0.00014 -0.00018 -0.00032 2.09751 R7 2.28915 0.00011 0.00020 -0.00013 0.00007 2.28922 R8 2.56038 0.00053 0.00055 -0.00004 0.00051 2.56089 R9 1.84590 -0.00048 0.00030 -0.00057 -0.00026 1.84564 R10 2.89676 0.00027 0.00003 0.00039 0.00042 2.89718 R11 2.06880 0.00006 0.00006 0.00014 0.00020 2.06901 R12 2.07147 -0.00006 -0.00006 -0.00010 -0.00016 2.07131 R13 2.88697 -0.00031 0.00068 -0.00087 -0.00019 2.88678 R14 2.07966 -0.00010 0.00007 -0.00018 -0.00011 2.07955 R15 2.06503 0.00028 0.00008 0.00034 0.00042 2.06545 R16 2.32602 0.00067 -0.00021 0.00050 0.00029 2.32631 R17 2.57242 -0.00077 0.00064 -0.00091 -0.00028 2.57215 R18 2.74012 -0.00029 0.00052 -0.00149 -0.00097 2.73915 R19 1.91855 -0.00026 0.00023 -0.00056 -0.00033 1.91822 R20 2.90921 -0.00072 0.00050 -0.00101 -0.00050 2.90871 R21 2.94773 -0.00000 -0.00046 0.00156 0.00110 2.94883 R22 2.07191 -0.00013 0.00037 -0.00028 0.00009 2.07200 R23 2.31690 0.00012 -0.00022 0.00022 -0.00001 2.31690 R24 2.58067 -0.00078 0.00001 -0.00047 -0.00046 2.58022 R25 3.47554 0.00038 -0.00205 0.00256 0.00052 3.47606 R26 2.06531 -0.00009 0.00030 -0.00058 -0.00028 2.06503 R27 2.06752 0.00009 0.00017 -0.00001 0.00016 2.06768 R28 2.55749 -0.00002 0.00029 -0.00032 -0.00003 2.55746 R29 2.73333 -0.00024 0.00088 -0.00127 -0.00039 2.73295 R30 1.91249 -0.00017 0.00012 -0.00030 -0.00017 1.91232 R31 2.88196 -0.00014 0.00033 -0.00009 0.00023 2.88220 R32 2.06904 0.00008 -0.00006 0.00020 0.00014 2.06918 R33 2.06772 -0.00007 -0.00008 -0.00027 -0.00035 2.06738 R34 2.28235 0.00000 -0.00009 0.00012 0.00003 2.28238 R35 2.55774 0.00051 0.00096 -0.00034 0.00062 2.55836 R36 1.84598 -0.00043 0.00036 -0.00063 -0.00027 1.84571 A1 1.91745 -0.00006 -0.00043 -0.00006 -0.00049 1.91697 A2 1.92181 0.00002 -0.00047 0.00010 -0.00037 1.92145 A3 1.89336 0.00003 -0.00041 0.00023 -0.00018 1.89318 A4 1.87293 0.00041 0.00062 -0.00027 0.00035 1.87329 A5 1.90226 0.00035 0.00020 0.00071 0.00092 1.90318 A6 1.98499 -0.00011 0.00006 0.00009 0.00015 1.98514 A7 2.00480 -0.00076 0.00006 -0.00113 -0.00108 2.00373 A8 1.82141 0.00005 -0.00073 0.00085 0.00012 1.82153 A9 1.87948 0.00002 -0.00024 -0.00028 -0.00052 1.87895 A10 2.17745 0.00040 -0.00037 0.00023 -0.00013 2.17732 A11 1.97554 -0.00072 -0.00027 0.00011 -0.00015 1.97539 A12 2.12875 0.00034 0.00099 -0.00047 0.00053 2.12928 A13 1.84619 0.00006 0.00041 -0.00005 0.00036 1.84655 A14 2.02427 -0.00074 -0.00053 -0.00103 -0.00155 2.02271 A15 1.86605 0.00022 0.00050 0.00057 0.00106 1.86711 A16 1.90387 0.00016 -0.00094 -0.00036 -0.00129 1.90258 A17 1.87626 0.00034 0.00076 0.00079 0.00155 1.87781 A18 1.93380 0.00016 -0.00022 0.00018 -0.00004 1.93376 A19 1.85026 -0.00008 0.00061 -0.00003 0.00057 1.85083 A20 1.94376 0.00049 0.00066 0.00132 0.00196 1.94572 A21 1.91059 0.00011 0.00094 0.00084 0.00177 1.91236 A22 1.94763 -0.00026 -0.00049 -0.00032 -0.00081 1.94682 A23 1.86252 -0.00034 -0.00042 -0.00054 -0.00099 1.86153 A24 1.93572 -0.00010 -0.00051 -0.00089 -0.00140 1.93432 A25 1.85955 0.00007 -0.00014 -0.00046 -0.00061 1.85895 A26 2.13414 0.00054 0.00081 0.00105 0.00188 2.13602 A27 2.00700 0.00044 -0.00139 0.00146 0.00009 2.00708 A28 2.14177 -0.00097 0.00069 -0.00253 -0.00182 2.13995 A29 2.16049 -0.00168 0.00037 -0.00490 -0.00455 2.15594 A30 2.11302 0.00052 -0.00035 0.00092 0.00055 2.11357 A31 1.99320 0.00118 -0.00113 0.00477 0.00363 1.99682 A32 1.85960 0.00031 -0.00057 0.00219 0.00160 1.86120 A33 1.97504 0.00022 0.00175 0.00057 0.00230 1.97734 A34 1.90341 -0.00017 0.00012 -0.00045 -0.00033 1.90308 A35 1.92205 -0.00034 0.00040 0.00110 0.00150 1.92354 A36 1.90567 0.00013 -0.00197 -0.00029 -0.00225 1.90343 A37 1.89701 -0.00014 0.00012 -0.00304 -0.00291 1.89409 A38 2.13053 0.00002 0.00182 -0.00068 0.00114 2.13167 A39 1.99952 -0.00038 -0.00180 0.00078 -0.00102 1.99850 A40 2.15312 0.00036 -0.00001 -0.00009 -0.00010 2.15302 A41 1.99300 -0.00002 0.00165 0.00007 0.00172 1.99472 A42 1.89227 0.00007 -0.00102 0.00109 0.00007 1.89233 A43 1.94010 -0.00040 -0.00131 -0.00086 -0.00217 1.93793 A44 1.93033 -0.00009 -0.00048 -0.00127 -0.00175 1.92857 A45 1.82948 0.00027 0.00180 -0.00042 0.00138 1.83086 A46 1.87516 0.00017 -0.00072 0.00140 0.00070 1.87586 A47 1.65888 -0.00017 -0.00168 0.00100 -0.00068 1.65819 A48 2.12304 -0.00008 0.00052 -0.00060 -0.00015 2.12290 A49 2.05840 0.00007 -0.00005 0.00108 0.00096 2.05937 A50 2.06003 0.00004 -0.00066 0.00098 0.00025 2.06028 A51 2.01775 0.00005 0.00033 -0.00024 0.00009 2.01784 A52 1.94407 -0.00010 -0.00064 -0.00050 -0.00115 1.94292 A53 1.87008 0.00006 -0.00046 0.00101 0.00055 1.87063 A54 1.87185 0.00005 0.00018 0.00016 0.00034 1.87220 A55 1.88006 -0.00008 0.00033 -0.00107 -0.00074 1.87932 A56 1.87441 0.00002 0.00030 0.00068 0.00099 1.87540 A57 2.15203 0.00043 0.00034 0.00107 0.00140 2.15343 A58 1.97375 -0.00008 -0.00028 -0.00035 -0.00064 1.97311 A59 2.15740 -0.00035 -0.00004 -0.00071 -0.00076 2.15665 A60 1.85350 0.00015 0.00094 -0.00011 0.00083 1.85433 D1 -0.64724 -0.00026 -0.00387 -0.00344 -0.00731 -0.65455 D2 -2.82830 0.00020 -0.00447 -0.00232 -0.00679 -2.83509 D3 1.35786 0.00000 -0.00434 -0.00252 -0.00686 1.35100 D4 -2.73153 -0.00027 -0.00281 -0.00375 -0.00656 -2.73809 D5 1.37060 0.00019 -0.00341 -0.00263 -0.00603 1.36456 D6 -0.72643 -0.00001 -0.00328 -0.00283 -0.00611 -0.73254 D7 0.27791 -0.00018 0.00329 0.00922 0.01251 0.29043 D8 -2.92060 0.00035 0.01097 0.00680 0.01777 -2.90283 D9 2.39574 0.00007 0.00404 0.00920 0.01325 2.40899 D10 -0.80277 0.00060 0.01172 0.00679 0.01851 -0.78426 D11 -1.83381 -0.00028 0.00330 0.00881 0.01211 -1.82170 D12 1.25086 0.00025 0.01098 0.00639 0.01737 1.26823 D13 -2.85666 -0.00013 -0.01148 0.00280 -0.00868 -2.86533 D14 -0.76468 -0.00000 -0.01048 0.00359 -0.00690 -0.77157 D15 1.22891 0.00009 -0.00998 0.00366 -0.00631 1.22259 D16 1.32478 -0.00040 -0.01247 0.00338 -0.00909 1.31569 D17 -2.86643 -0.00027 -0.01147 0.00416 -0.00731 -2.87374 D18 -0.87284 -0.00018 -0.01097 0.00424 -0.00672 -0.87957 D19 -0.69572 -0.00003 -0.01143 0.00317 -0.00826 -0.70398 D20 1.39626 0.00009 -0.01044 0.00396 -0.00648 1.38978 D21 -2.89334 0.00019 -0.00993 0.00403 -0.00590 -2.89924 D22 -3.09469 -0.00028 -0.00460 0.00118 -0.00342 -3.09811 D23 -0.00821 0.00024 0.00278 -0.00114 0.00165 -0.00656 D24 2.86172 0.00012 0.00700 0.00891 0.01591 2.87763 D25 0.80630 0.00017 0.00658 0.00825 0.01482 0.82112 D26 -1.24782 0.00017 0.00646 0.00848 0.01494 -1.23288 D27 0.77529 0.00007 0.00614 0.00825 0.01439 0.78969 D28 -1.28013 0.00012 0.00572 0.00759 0.01330 -1.26683 D29 2.94893 0.00012 0.00560 0.00782 0.01343 2.96236 D30 -1.23907 -0.00012 0.00510 0.00774 0.01285 -1.22622 D31 2.98869 -0.00006 0.00468 0.00708 0.01176 3.00045 D32 0.93457 -0.00007 0.00456 0.00732 0.01188 0.94645 D33 -0.66455 0.00009 0.00130 0.00984 0.01114 -0.65341 D34 2.50213 -0.00034 -0.00731 0.01074 0.00342 2.50555 D35 1.41970 0.00029 0.00251 0.01127 0.01379 1.43348 D36 -1.69681 -0.00014 -0.00610 0.01217 0.00607 -1.69074 D37 -2.84487 0.00014 0.00182 0.00995 0.01179 -2.83309 D38 0.32181 -0.00030 -0.00678 0.01085 0.00406 0.32587 D39 2.97875 0.00032 0.00484 0.00144 0.00625 2.98501 D40 0.04262 0.00008 0.01204 -0.00393 0.00811 0.05074 D41 -0.13763 -0.00014 -0.00384 0.00229 -0.00155 -0.13917 D42 -3.07376 -0.00037 0.00336 -0.00308 0.00031 -3.07345 D43 -2.72405 -0.00032 -0.00414 -0.00936 -0.01351 -2.73755 D44 1.44440 -0.00024 -0.00530 -0.01256 -0.01787 1.42654 D45 -0.66920 -0.00008 -0.00669 -0.00873 -0.01545 -0.68465 D46 0.22476 -0.00014 -0.01089 -0.00463 -0.01550 0.20925 D47 -1.88998 -0.00006 -0.01205 -0.00783 -0.01987 -1.90984 D48 2.27960 0.00010 -0.01344 -0.00401 -0.01744 2.26216 D49 -0.30908 0.00006 0.01583 0.01769 0.03352 -0.27556 D50 2.83864 -0.00005 0.01355 0.01490 0.02843 2.86707 D51 1.83915 0.00031 0.01781 0.02041 0.03824 1.87739 D52 -1.29632 0.00020 0.01553 0.01762 0.03315 -1.26317 D53 -2.36243 0.00002 0.01702 0.01717 0.03419 -2.32824 D54 0.78529 -0.00009 0.01474 0.01438 0.02911 0.81439 D55 -1.76823 0.00018 0.01589 -0.03163 -0.01573 -1.78396 D56 0.39229 0.00010 0.01563 -0.03240 -0.01676 0.37553 D57 2.44967 0.00013 0.01340 -0.03052 -0.01712 2.43254 D58 2.43587 -0.00012 0.01521 -0.03555 -0.02034 2.41553 D59 -1.68680 -0.00020 0.01496 -0.03632 -0.02136 -1.70816 D60 0.37058 -0.00017 0.01272 -0.03444 -0.02173 0.34885 D61 0.34899 0.00001 0.01728 -0.03399 -0.01670 0.33229 D62 2.50951 -0.00007 0.01703 -0.03476 -0.01773 2.49178 D63 -1.71630 -0.00004 0.01479 -0.03288 -0.01809 -1.73439 D64 2.93284 0.00020 -0.00134 0.00951 0.00817 2.94100 D65 0.10362 0.00009 0.00016 0.00405 0.00418 0.10781 D66 -0.20254 0.00009 -0.00369 0.00668 0.00300 -0.19954 D67 -3.03176 -0.00002 -0.00219 0.00121 -0.00098 -3.03273 D68 0.83134 0.00014 -0.00682 0.01962 0.01280 0.84414 D69 -1.30857 0.00013 -0.00630 0.01911 0.01281 -1.29576 D70 2.95862 -0.00018 -0.00622 0.01830 0.01208 2.97069 D71 -1.81436 0.00006 -0.00009 0.01552 0.01543 -1.79894 D72 2.32656 0.00004 -0.00007 0.01590 0.01583 2.34240 D73 0.28130 0.00003 0.00019 0.01475 0.01494 0.29625 D74 1.01457 0.00017 -0.00146 0.02100 0.01953 1.03410 D75 -1.12769 0.00015 -0.00144 0.02138 0.01994 -1.10775 D76 3.11024 0.00014 -0.00118 0.02023 0.01905 3.12929 D77 -2.99566 0.00009 -0.00500 -0.00236 -0.00735 -3.00302 D78 0.15053 -0.00003 -0.00555 -0.00438 -0.00993 0.14059 D79 -0.81561 0.00003 -0.00547 -0.00306 -0.00853 -0.82414 D80 2.33058 -0.00009 -0.00602 -0.00509 -0.01111 2.31947 D81 1.19730 0.00004 -0.00486 -0.00272 -0.00758 1.18972 D82 -1.93970 -0.00008 -0.00541 -0.00475 -0.01016 -1.94985 D83 3.12658 0.00008 0.00036 0.00075 0.00111 3.12769 D84 -0.01040 -0.00004 -0.00019 -0.00128 -0.00148 -0.01188 Item Value Threshold Converged? Maximum Force 0.001677 0.002500 YES RMS Force 0.000307 0.001667 YES Maximum Displacement 0.242679 0.010000 NO RMS Displacement 0.038675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459663 0.000000 3 C 2.405459 1.525959 0.000000 4 O 2.702601 2.429704 1.211404 0.000000 5 O 3.617714 2.406885 1.355166 2.245843 0.000000 6 C 2.446188 1.543638 2.586080 3.637416 2.893420 7 C 3.834141 2.607719 3.316354 4.514984 2.994482 8 C 4.918293 3.926139 4.750508 5.919539 4.414027 9 O 5.005869 4.314759 5.397274 6.505531 5.317291 10 N 6.112993 5.002251 5.553397 6.725390 4.916229 11 C 7.370631 6.353875 6.981282 8.146024 6.358994 12 C 8.497332 7.333934 7.762162 8.926398 6.920396 13 O 8.477794 7.204316 7.407774 8.537119 6.406408 14 C 7.823002 6.984173 7.582462 8.667542 7.049450 15 S 7.978610 7.418112 8.279928 9.323483 8.019997 16 N 9.694626 8.574406 9.082833 10.257315 8.267467 17 C 10.935564 9.745938 10.121675 11.277117 9.186379 18 C 11.864447 10.726235 11.041258 12.158980 10.097320 19 O 13.003350 11.834338 12.086179 13.189721 11.086762 20 O 11.411277 10.374234 10.722182 11.812607 9.863680 21 H 1.017268 2.042811 2.435331 2.279911 3.775893 22 H 1.016570 2.045353 3.273317 3.630846 4.406374 23 H 2.160355 1.109957 2.097866 2.981227 2.713146 24 H 4.271498 3.228193 1.873791 2.264717 0.976670 25 H 2.530368 2.137422 3.475692 4.416799 3.950781 26 H 2.766188 2.164825 2.760146 3.656069 3.027722 27 H 4.031466 2.770577 3.585142 4.771749 3.304687 28 H 4.322095 2.971633 3.152517 4.329367 2.410473 29 H 6.344359 5.095641 5.392199 6.549200 4.538451 30 H 7.492031 6.551366 7.372882 8.556442 6.875501 31 H 7.359801 6.543500 6.994827 8.016052 6.455431 32 H 8.886900 8.012908 8.532047 9.610436 7.907193 33 H 9.832234 8.816308 9.456724 10.634548 8.754917 34 H 11.580489 10.389546 10.835983 12.011416 9.922545 35 H 10.768535 9.500275 9.734356 10.864459 8.702346 36 H 12.192996 11.182214 11.484453 12.544880 10.617704 37 H 6.752515 6.257422 7.249912 8.290422 7.131392 6 7 8 9 10 6 C 0.000000 7 C 1.533119 0.000000 8 C 2.529696 1.527617 0.000000 9 O 2.883476 2.421467 1.231031 0.000000 10 N 3.672424 2.437944 1.361122 2.274663 0.000000 11 C 4.952520 3.816103 2.476506 2.834603 1.449496 12 C 6.062306 4.735962 3.676952 4.265585 2.397490 13 O 6.082464 4.684040 3.973866 4.834782 2.650519 14 C 5.479420 4.668586 3.288943 3.353355 2.514939 15 S 5.881810 5.401512 3.930983 3.371384 3.725824 16 N 7.272791 5.969722 4.796181 5.159956 3.625947 17 C 8.508526 7.145457 6.098052 6.563406 4.850084 18 C 9.418286 8.153227 7.042870 7.453014 5.766270 19 O 10.558813 9.267670 8.208416 8.650091 6.912348 20 O 8.982591 7.863342 6.658072 6.962328 5.440940 21 H 3.322113 4.620808 5.822749 5.989805 6.964299 22 H 2.796056 4.096591 5.029023 4.919003 6.316854 23 H 2.157352 2.701554 4.068840 4.488516 5.121194 24 H 3.818716 3.930082 5.302242 6.241653 5.682525 25 H 1.094871 2.136299 2.625603 2.485496 3.945294 26 H 1.096088 2.178327 2.871475 3.214891 3.831836 27 H 2.166030 1.100449 2.123294 2.855557 2.965209 28 H 2.185359 1.092989 2.171547 3.283548 2.526827 29 H 3.948456 2.583490 2.076132 3.182122 1.015081 30 H 5.170757 4.080902 2.662309 2.651259 2.083299 31 H 5.062329 4.399323 3.227401 3.461397 2.534663 32 H 6.526228 5.647136 4.305089 4.418852 3.355887 33 H 7.442386 6.249292 4.921719 5.042166 3.910525 34 H 9.186526 7.791698 6.743186 7.132539 5.579373 35 H 8.365121 6.945088 6.093308 6.744712 4.794874 36 H 9.781108 8.712839 7.516278 7.801750 6.310074 37 H 4.748970 4.411644 3.000490 2.179135 3.243036 11 12 13 14 15 11 C 0.000000 12 C 1.539223 0.000000 13 O 2.424885 1.226050 0.000000 14 C 1.560455 2.542405 3.405225 0.000000 15 S 2.860073 4.078670 5.100982 1.839451 0.000000 16 N 2.444778 1.365393 2.282223 3.095221 4.305391 17 C 3.806352 2.455024 2.814650 4.331488 5.601954 18 C 4.638363 3.453697 3.793534 4.674262 5.879516 19 O 5.829143 4.577671 4.760567 5.860498 7.039051 20 O 4.246638 3.419833 3.948166 3.852267 4.958688 21 H 8.270713 9.329772 9.222523 8.749806 8.969633 22 H 7.485631 8.675945 8.765305 7.982472 7.960184 23 H 6.459985 7.340788 7.189390 7.304291 7.771129 24 H 7.104836 7.552437 6.925712 7.748932 8.808085 25 H 5.031188 6.301551 6.519595 5.492269 5.555857 26 H 5.053322 6.187076 6.194557 5.294050 5.716419 27 H 4.238962 5.022374 4.954827 5.329627 6.009917 28 H 3.975269 4.618966 4.300283 4.819118 5.861075 29 H 2.085070 2.386897 2.138316 3.157586 4.609725 30 H 1.096456 2.161847 3.182754 2.173559 2.775062 31 H 2.169550 3.084342 3.621273 1.092767 2.446539 32 H 2.204077 2.555751 3.434477 1.094171 2.369783 33 H 2.532996 2.045828 3.160596 2.895159 3.709540 34 H 4.518531 3.255997 3.655988 5.154413 6.225567 35 H 4.031451 2.509409 2.354660 4.722292 6.206245 36 H 5.143463 4.365190 4.813035 4.578267 5.575667 37 H 2.837226 4.318564 5.234862 2.376914 1.353351 16 17 18 19 20 16 N 0.000000 17 C 1.446213 0.000000 18 C 2.514928 1.525192 0.000000 19 O 3.639629 2.410828 1.207784 0.000000 20 O 2.687092 2.403336 1.353827 2.258260 0.000000 21 H 10.558260 11.758481 12.699764 13.818857 12.275658 22 H 9.797034 11.086698 12.067405 13.225587 11.628949 23 H 8.538118 9.678384 10.779353 11.868087 10.552992 24 H 8.909348 9.736118 10.594923 11.532020 10.381152 25 H 7.395997 8.720162 9.637680 10.811866 9.155886 26 H 7.419972 8.635852 9.392337 10.527615 8.834046 27 H 6.174271 7.314256 8.470420 9.558849 8.328083 28 H 5.942679 6.973444 7.933833 8.991078 7.694266 29 H 3.736507 4.742091 5.687439 6.758183 5.504783 30 H 2.630494 4.067231 5.021079 6.202024 4.713343 31 H 3.891134 5.009420 5.260580 6.401719 4.382704 32 H 2.725531 3.737191 3.792253 4.944731 2.829283 33 H 1.011957 2.119385 2.845431 3.972683 2.737916 34 H 2.107610 1.094962 2.125245 2.646157 3.175577 35 H 2.054998 1.094008 2.129881 2.771616 3.049491 36 H 3.659028 3.229226 1.877932 2.295908 0.976709 37 H 4.815010 6.222309 6.756119 7.952330 5.978911 21 22 23 24 25 21 H 0.000000 22 H 1.650313 0.000000 23 H 2.567896 2.364252 0.000000 24 H 4.243405 5.131238 3.538170 0.000000 25 H 3.529520 2.497125 2.579999 4.877383 0.000000 26 H 3.580207 3.313206 3.053898 3.814877 1.750293 27 H 4.745967 4.127057 2.404881 4.237847 2.549734 28 H 4.967130 4.778792 3.120308 3.230434 3.056597 29 H 7.102290 6.657437 5.168559 5.201920 4.450354 30 H 8.426755 7.458211 6.548088 7.695038 5.045943 31 H 8.245043 7.639105 6.997201 7.089044 5.210658 32 H 9.799848 9.067957 8.318335 8.548654 6.579083 33 H 10.744196 9.861235 8.811205 9.455008 7.425140 34 H 12.408151 11.661394 10.229427 10.499886 9.335332 35 H 11.530596 10.989103 9.405362 9.176408 8.703358 36 H 13.052180 12.438401 11.410053 11.094998 9.964537 37 H 7.757769 6.666720 6.588670 7.981905 4.299671 26 27 28 29 30 26 H 0.000000 27 H 3.078480 0.000000 28 H 2.502988 1.757618 0.000000 29 H 4.096473 3.047440 2.252868 0.000000 30 H 5.430320 4.303721 4.474964 2.847524 0.000000 31 H 4.690543 5.231206 4.414957 3.034446 2.992202 32 H 6.312471 6.274787 5.690844 3.809072 2.786891 33 H 7.577940 6.475577 6.373898 4.256691 2.434511 34 H 9.408325 7.833496 7.691192 5.513696 4.550609 35 H 8.501451 7.088518 6.626953 4.460553 4.452417 36 H 9.561803 9.226548 8.511222 6.358859 5.631542 37 H 4.694665 4.980350 5.049238 4.232417 2.604519 31 32 33 34 35 31 H 0.000000 32 H 1.763408 0.000000 33 H 3.867494 2.486997 0.000000 34 H 5.932575 4.599507 2.531262 0.000000 35 H 5.224925 4.239849 2.966077 1.764745 0.000000 36 H 5.010002 3.505181 3.661318 3.901521 3.805398 37 H 2.755460 3.279945 4.349361 6.815195 6.696207 36 37 36 H 0.000000 37 H 6.688119 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.041038 0.943600 -0.192660 2 6 0 -5.019119 -0.079277 -0.392705 3 6 0 -5.396447 -1.275029 0.476979 4 8 0 -6.491504 -1.458280 0.961508 5 8 0 -4.390823 -2.172923 0.614761 6 6 0 -3.632444 0.528483 -0.091744 7 6 0 -2.426809 -0.268631 -0.603124 8 6 0 -1.152787 0.574173 -0.590322 9 8 0 -1.151575 1.771759 -0.875319 10 7 0 -0.018647 -0.102709 -0.261368 11 6 0 1.311628 0.462015 -0.373151 12 6 0 2.285785 -0.724177 -0.487929 13 8 0 1.956644 -1.868879 -0.197201 14 6 0 1.702320 1.365238 0.837868 15 16 0 1.588871 3.170404 0.503079 16 7 0 3.532401 -0.392021 -0.935050 17 6 0 4.634941 -1.325740 -0.870978 18 6 0 5.640785 -1.082402 0.249413 19 8 0 6.682081 -1.685943 0.350319 20 8 0 5.244353 -0.123106 1.118573 21 1 0 -6.954466 0.505493 -0.100215 22 1 0 -6.065249 1.573677 -0.990051 23 1 0 -4.991139 -0.487180 -1.424614 24 1 0 -4.757631 -2.902973 1.149888 25 1 0 -3.604578 1.513358 -0.569225 26 1 0 -3.549157 0.711708 0.985707 27 1 0 -2.598018 -0.565708 -1.648791 28 1 0 -2.287124 -1.192813 -0.036555 29 1 0 -0.036636 -1.102608 -0.087395 30 1 0 1.369441 1.062656 -1.288630 31 1 0 1.072669 1.093509 1.688658 32 1 0 2.742796 1.198583 1.132563 33 1 0 3.746468 0.589139 -1.059782 34 1 0 5.194834 -1.345818 -1.811753 35 1 0 4.206861 -2.321525 -0.722611 36 1 0 5.947252 -0.058679 1.793660 37 1 0 0.352212 3.111680 -0.043534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5836008 0.1000217 0.0894992 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1680.6707889986 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.12997791 A.U. after 12 cycles Convg = 0.4304D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000987031 RMS 0.000161966 Step number 26 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.37D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00060 0.00230 0.00289 0.00496 0.00540 Eigenvalues --- 0.00754 0.00882 0.01078 0.01443 0.01576 Eigenvalues --- 0.01625 0.01918 0.02244 0.02381 0.02568 Eigenvalues --- 0.03046 0.03446 0.03518 0.03834 0.03965 Eigenvalues --- 0.03980 0.04174 0.04249 0.04268 0.04650 Eigenvalues --- 0.04710 0.05016 0.05148 0.05397 0.05494 Eigenvalues --- 0.05513 0.05649 0.06067 0.06942 0.07019 Eigenvalues --- 0.07459 0.08907 0.09659 0.10758 0.11865 Eigenvalues --- 0.12762 0.12874 0.13909 0.14214 0.15550 Eigenvalues --- 0.15918 0.15993 0.16033 0.16084 0.16480 Eigenvalues --- 0.16968 0.18255 0.18534 0.19329 0.19459 Eigenvalues --- 0.21278 0.21865 0.21998 0.22331 0.23078 Eigenvalues --- 0.23988 0.24429 0.24828 0.25001 0.25399 Eigenvalues --- 0.25711 0.25814 0.26028 0.26388 0.27186 Eigenvalues --- 0.27696 0.29059 0.32205 0.33992 0.34181 Eigenvalues --- 0.34207 0.34269 0.34313 0.34321 0.34372 Eigenvalues --- 0.34484 0.34605 0.34651 0.35367 0.35894 Eigenvalues --- 0.36351 0.38085 0.38841 0.40201 0.43897 Eigenvalues --- 0.43919 0.46196 0.47430 0.60312 0.60912 Eigenvalues --- 0.63062 0.66256 0.68102 0.75268 0.76662 Eigenvalues --- 0.92126 0.92458 0.93658 0.94061 1.00315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.132 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.28129 -0.13206 -0.03078 0.13217 -0.17621 DIIS coeff's: -0.14747 0.12626 0.17590 -0.43157 0.20246 Cosine: 0.598 > 0.500 Length: 1.787 GDIIS step was calculated using 10 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.05116369 RMS(Int)= 0.00104223 Iteration 2 RMS(Cart)= 0.00167029 RMS(Int)= 0.00004102 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00004101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75836 -0.00008 -0.00009 -0.00003 -0.00012 2.75824 R2 1.92236 0.00001 -0.00001 -0.00004 -0.00006 1.92230 R3 1.92104 -0.00002 -0.00001 -0.00001 -0.00002 1.92102 R4 2.88364 -0.00009 0.00046 -0.00027 0.00019 2.88383 R5 2.91705 0.00020 -0.00047 0.00012 -0.00035 2.91671 R6 2.09751 0.00001 -0.00001 -0.00008 -0.00010 2.09742 R7 2.28922 -0.00010 0.00001 0.00002 0.00003 2.28925 R8 2.56089 0.00028 -0.00031 0.00018 -0.00013 2.56076 R9 1.84564 -0.00033 0.00028 -0.00061 -0.00033 1.84531 R10 2.89718 0.00003 -0.00076 -0.00018 -0.00094 2.89623 R11 2.06901 -0.00000 -0.00001 0.00008 0.00007 2.06908 R12 2.07131 -0.00002 -0.00001 -0.00015 -0.00016 2.07114 R13 2.88678 -0.00038 0.00095 -0.00151 -0.00055 2.88622 R14 2.07955 0.00001 0.00027 -0.00002 0.00025 2.07980 R15 2.06545 -0.00002 0.00016 0.00028 0.00044 2.06589 R16 2.32631 0.00056 -0.00039 0.00074 0.00035 2.32666 R17 2.57215 -0.00045 0.00014 -0.00025 -0.00011 2.57204 R18 2.73915 -0.00023 -0.00157 -0.00069 -0.00226 2.73689 R19 1.91822 -0.00016 -0.00000 -0.00013 -0.00013 1.91810 R20 2.90871 -0.00046 -0.00005 -0.00192 -0.00197 2.90674 R21 2.94883 0.00016 0.00269 0.00221 0.00490 2.95373 R22 2.07200 -0.00005 0.00034 -0.00041 -0.00007 2.07193 R23 2.31690 0.00011 -0.00024 0.00031 0.00008 2.31698 R24 2.58022 -0.00048 0.00086 -0.00100 -0.00014 2.58007 R25 3.47606 0.00013 -0.00076 0.00060 -0.00016 3.47590 R26 2.06503 -0.00003 -0.00048 -0.00024 -0.00072 2.06431 R27 2.06768 -0.00007 -0.00023 -0.00003 -0.00026 2.06743 R28 2.55746 -0.00010 -0.00016 -0.00090 -0.00106 2.55640 R29 2.73295 -0.00018 -0.00029 -0.00079 -0.00109 2.73186 R30 1.91232 -0.00007 0.00027 -0.00018 0.00009 1.91241 R31 2.88220 -0.00009 0.00103 -0.00023 0.00080 2.88299 R32 2.06918 0.00001 -0.00039 0.00014 -0.00025 2.06893 R33 2.06738 -0.00000 -0.00008 -0.00012 -0.00020 2.06718 R34 2.28238 -0.00008 0.00013 0.00012 0.00026 2.28264 R35 2.55836 0.00028 -0.00066 -0.00006 -0.00072 2.55765 R36 1.84571 -0.00035 0.00026 -0.00064 -0.00038 1.84533 A1 1.91697 -0.00005 0.00017 -0.00063 -0.00046 1.91651 A2 1.92145 -0.00000 -0.00060 0.00062 0.00002 1.92147 A3 1.89318 0.00002 0.00016 -0.00006 0.00010 1.89328 A4 1.87329 -0.00009 0.00037 -0.00071 -0.00035 1.87294 A5 1.90318 0.00003 0.00043 0.00023 0.00066 1.90383 A6 1.98514 0.00000 0.00008 -0.00002 0.00005 1.98519 A7 2.00373 0.00015 -0.00126 0.00088 -0.00038 2.00335 A8 1.82153 -0.00005 -0.00002 -0.00041 -0.00042 1.82111 A9 1.87895 -0.00004 0.00034 0.00003 0.00038 1.87933 A10 2.17732 0.00000 0.00038 -0.00044 -0.00005 2.17727 A11 1.97539 0.00012 -0.00063 0.00076 0.00013 1.97552 A12 2.12928 -0.00012 0.00037 -0.00026 0.00012 2.12940 A13 1.84655 -0.00004 0.00035 -0.00034 0.00001 1.84656 A14 2.02271 -0.00001 0.00011 -0.00096 -0.00085 2.02187 A15 1.86711 0.00001 0.00115 -0.00001 0.00114 1.86826 A16 1.90258 0.00006 -0.00097 0.00126 0.00029 1.90287 A17 1.87781 -0.00004 0.00063 0.00018 0.00081 1.87862 A18 1.93376 -0.00002 -0.00029 -0.00024 -0.00053 1.93323 A19 1.85083 -0.00000 -0.00063 -0.00019 -0.00082 1.85001 A20 1.94572 -0.00009 0.00220 -0.00056 0.00163 1.94734 A21 1.91236 -0.00001 0.00151 -0.00005 0.00144 1.91380 A22 1.94682 0.00001 -0.00013 -0.00010 -0.00023 1.94660 A23 1.86153 0.00001 0.00145 -0.00120 0.00022 1.86175 A24 1.93432 0.00005 -0.00317 0.00114 -0.00203 1.93229 A25 1.85895 0.00003 -0.00186 0.00077 -0.00109 1.85786 A26 2.13602 0.00003 0.00269 -0.00036 0.00223 2.13825 A27 2.00708 0.00044 -0.00158 0.00269 0.00101 2.00809 A28 2.13995 -0.00046 -0.00082 -0.00231 -0.00323 2.13672 A29 2.15594 -0.00099 -0.00274 -0.00755 -0.01002 2.14592 A30 2.11357 0.00041 0.00054 0.00338 0.00419 2.11777 A31 1.99682 0.00059 0.00132 0.00503 0.00662 2.00344 A32 1.86120 0.00015 0.00079 0.00204 0.00280 1.86400 A33 1.97734 -0.00011 -0.00089 0.00069 -0.00023 1.97711 A34 1.90308 -0.00002 0.00154 -0.00116 0.00034 1.90343 A35 1.92354 0.00001 0.00472 -0.00022 0.00451 1.92805 A36 1.90343 -0.00005 -0.00383 0.00001 -0.00379 1.89963 A37 1.89409 0.00002 -0.00244 -0.00134 -0.00374 1.89035 A38 2.13167 -0.00006 0.00127 -0.00021 0.00103 2.13270 A39 1.99850 -0.00019 -0.00089 -0.00069 -0.00161 1.99688 A40 2.15302 0.00024 -0.00030 0.00090 0.00057 2.15359 A41 1.99472 -0.00015 -0.00059 0.00056 -0.00003 1.99469 A42 1.89233 0.00005 -0.00019 0.00045 0.00023 1.89256 A43 1.93793 -0.00002 0.00254 -0.00057 0.00201 1.93994 A44 1.92857 0.00005 -0.00042 -0.00227 -0.00271 1.92586 A45 1.83086 0.00006 -0.00122 0.00109 -0.00013 1.83073 A46 1.87586 0.00001 -0.00009 0.00075 0.00065 1.87651 A47 1.65819 -0.00040 -0.00269 -0.00228 -0.00497 1.65322 A48 2.12290 0.00001 -0.00064 0.00013 -0.00057 2.12232 A49 2.05937 0.00001 -0.00042 0.00074 0.00025 2.05961 A50 2.06028 0.00002 0.00040 0.00111 0.00144 2.06173 A51 2.01784 0.00017 0.00127 0.00074 0.00201 2.01986 A52 1.94292 -0.00010 -0.00090 -0.00118 -0.00208 1.94085 A53 1.87063 0.00004 -0.00018 0.00148 0.00130 1.87193 A54 1.87220 -0.00004 0.00003 -0.00025 -0.00022 1.87198 A55 1.87932 -0.00007 -0.00158 -0.00045 -0.00203 1.87729 A56 1.87540 -0.00001 0.00137 -0.00039 0.00098 1.87638 A57 2.15343 0.00011 -0.00042 0.00089 0.00047 2.15390 A58 1.97311 0.00007 0.00006 0.00023 0.00028 1.97339 A59 2.15665 -0.00018 0.00037 -0.00112 -0.00075 2.15589 A60 1.85433 -0.00005 0.00033 -0.00028 0.00005 1.85438 D1 -0.65455 0.00007 -0.00161 -0.00232 -0.00393 -0.65848 D2 -2.83509 -0.00007 -0.00056 -0.00309 -0.00365 -2.83874 D3 1.35100 -0.00004 -0.00135 -0.00328 -0.00463 1.34637 D4 -2.73809 0.00008 -0.00155 -0.00224 -0.00378 -2.74187 D5 1.36456 -0.00006 -0.00050 -0.00300 -0.00350 1.36106 D6 -0.73254 -0.00004 -0.00129 -0.00320 -0.00448 -0.73702 D7 0.29043 -0.00009 -0.00284 0.00672 0.00388 0.29430 D8 -2.90283 0.00014 0.00016 0.00807 0.00823 -2.89460 D9 2.40899 -0.00003 -0.00285 0.00707 0.00422 2.41320 D10 -0.78426 0.00021 0.00015 0.00841 0.00857 -0.77570 D11 -1.82170 -0.00002 -0.00310 0.00731 0.00420 -1.81750 D12 1.26823 0.00021 -0.00010 0.00865 0.00855 1.27679 D13 -2.86533 0.00005 -0.00904 0.00736 -0.00168 -2.86701 D14 -0.77157 0.00001 -0.00732 0.00698 -0.00034 -0.77191 D15 1.22259 0.00004 -0.00793 0.00737 -0.00056 1.22203 D16 1.31569 0.00005 -0.00898 0.00752 -0.00146 1.31423 D17 -2.87374 0.00001 -0.00726 0.00714 -0.00012 -2.87386 D18 -0.87957 0.00004 -0.00787 0.00752 -0.00034 -0.87991 D19 -0.70398 0.00005 -0.00847 0.00750 -0.00097 -0.70495 D20 1.38978 0.00001 -0.00675 0.00711 0.00037 1.39015 D21 -2.89924 0.00004 -0.00736 0.00750 0.00015 -2.89909 D22 -3.09811 -0.00010 -0.00178 -0.00045 -0.00223 -3.10033 D23 -0.00656 0.00013 0.00114 0.00085 0.00198 -0.00458 D24 2.87763 -0.00003 0.00704 -0.00466 0.00238 2.88001 D25 0.82112 0.00002 0.00301 -0.00281 0.00020 0.82131 D26 -1.23288 -0.00003 0.00443 -0.00366 0.00077 -1.23211 D27 0.78969 -0.00002 0.00502 -0.00417 0.00086 0.79054 D28 -1.26683 0.00003 0.00100 -0.00232 -0.00133 -1.26816 D29 2.96236 -0.00001 0.00242 -0.00317 -0.00075 2.96161 D30 -1.22622 0.00002 0.00556 -0.00391 0.00166 -1.22457 D31 3.00045 0.00007 0.00154 -0.00206 -0.00053 2.99992 D32 0.94645 0.00003 0.00296 -0.00291 0.00005 0.94650 D33 -0.65341 0.00003 0.03626 0.00363 0.03990 -0.61351 D34 2.50555 -0.00009 0.03722 0.00221 0.03940 2.54495 D35 1.43348 -0.00003 0.04018 0.00251 0.04271 1.47619 D36 -1.69074 -0.00014 0.04114 0.00109 0.04221 -1.64853 D37 -2.83309 0.00005 0.03716 0.00333 0.04051 -2.79258 D38 0.32587 -0.00007 0.03812 0.00191 0.04001 0.36588 D39 2.98501 0.00014 -0.00124 0.00861 0.00734 2.99235 D40 0.05074 -0.00001 -0.00108 0.00281 0.00170 0.05243 D41 -0.13917 0.00002 -0.00041 0.00716 0.00679 -0.13239 D42 -3.07345 -0.00013 -0.00025 0.00136 0.00114 -3.07231 D43 -2.73755 -0.00015 -0.02234 -0.01173 -0.03405 -2.77160 D44 1.42654 -0.00020 -0.02824 -0.01327 -0.04149 1.38505 D45 -0.68465 -0.00014 -0.02563 -0.01120 -0.03681 -0.72146 D46 0.20925 -0.00002 -0.02249 -0.00634 -0.02885 0.18041 D47 -1.90984 -0.00006 -0.02838 -0.00788 -0.03628 -1.94613 D48 2.26216 -0.00001 -0.02577 -0.00581 -0.03161 2.23055 D49 -0.27556 -0.00001 0.02815 0.00486 0.03301 -0.24254 D50 2.86707 -0.00007 0.02373 0.00193 0.02565 2.89272 D51 1.87739 -0.00004 0.03035 0.00687 0.03726 1.91465 D52 -1.26317 -0.00010 0.02594 0.00394 0.02990 -1.23327 D53 -2.32824 -0.00004 0.02795 0.00512 0.03305 -2.29519 D54 0.81439 -0.00010 0.02354 0.00218 0.02569 0.84008 D55 -1.78396 -0.00003 -0.04415 -0.02833 -0.07248 -1.85644 D56 0.37553 -0.00002 -0.04529 -0.03056 -0.07585 0.29968 D57 2.43254 0.00001 -0.04403 -0.02971 -0.07375 2.35880 D58 2.41553 -0.00016 -0.04785 -0.03124 -0.07908 2.33645 D59 -1.70816 -0.00015 -0.04899 -0.03346 -0.08245 -1.79062 D60 0.34885 -0.00011 -0.04773 -0.03261 -0.08035 0.26850 D61 0.33229 -0.00011 -0.04453 -0.03030 -0.07483 0.25746 D62 2.49178 -0.00010 -0.04567 -0.03253 -0.07820 2.41358 D63 -1.73439 -0.00007 -0.04442 -0.03168 -0.07610 -1.81049 D64 2.94100 0.00013 0.00302 0.00793 0.01095 2.95195 D65 0.10781 0.00001 0.00613 0.00043 0.00654 0.11435 D66 -0.19954 0.00008 -0.00149 0.00496 0.00348 -0.19605 D67 -3.03273 -0.00005 0.00162 -0.00255 -0.00092 -3.03365 D68 0.84414 0.00006 0.03972 0.02028 0.06006 0.90420 D69 -1.29576 0.00005 0.04084 0.02105 0.06187 -1.23389 D70 2.97069 -0.00002 0.04185 0.02066 0.06246 3.03316 D71 -1.79894 -0.00003 0.02943 0.00896 0.03838 -1.76056 D72 2.34240 -0.00002 0.02914 0.00969 0.03883 2.38123 D73 0.29625 0.00003 0.02809 0.00993 0.03801 0.33426 D74 1.03410 0.00010 0.02618 0.01640 0.04259 1.07669 D75 -1.10775 0.00011 0.02589 0.01714 0.04304 -1.06471 D76 3.12929 0.00015 0.02484 0.01738 0.04222 -3.11168 D77 -3.00302 0.00005 0.00546 -0.00095 0.00451 -2.99851 D78 0.14059 0.00002 0.00654 -0.00170 0.00485 0.14544 D79 -0.82414 0.00001 0.00520 -0.00217 0.00303 -0.82111 D80 2.31947 -0.00003 0.00629 -0.00292 0.00337 2.32284 D81 1.18972 -0.00005 0.00603 -0.00298 0.00305 1.19277 D82 -1.94985 -0.00009 0.00711 -0.00372 0.00339 -1.94646 D83 3.12769 0.00004 -0.00230 0.00109 -0.00120 3.12648 D84 -0.01188 0.00000 -0.00119 0.00033 -0.00086 -0.01274 Item Value Threshold Converged? Maximum Force 0.000987 0.002500 YES RMS Force 0.000162 0.001667 YES Maximum Displacement 0.321095 0.010000 NO RMS Displacement 0.051360 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459600 0.000000 3 C 2.405183 1.526060 0.000000 4 O 2.702745 2.429776 1.211420 0.000000 5 O 3.616548 2.407015 1.355096 2.245866 0.000000 6 C 2.446558 1.543455 2.585698 3.638136 2.889436 7 C 3.833710 2.606452 3.313919 4.513017 2.989592 8 C 4.920383 3.926219 4.748298 5.918407 4.406562 9 O 5.003338 4.313182 5.389553 6.497363 5.304743 10 N 6.123502 5.007667 5.561159 6.736256 4.917917 11 C 7.370352 6.351302 6.984064 8.151873 6.359243 12 C 8.510640 7.347062 7.784100 8.951506 6.943124 13 O 8.500240 7.224339 7.440377 8.574693 6.440477 14 C 7.809526 6.968601 7.573243 8.662784 7.036138 15 S 8.053152 7.483667 8.350622 9.402121 8.077936 16 N 9.706236 8.589304 9.106429 10.282956 8.294091 17 C 10.951060 9.764581 10.151377 11.309891 9.220155 18 C 11.848974 10.708775 11.023043 12.142118 10.074580 19 O 12.991576 11.821195 12.073503 13.178578 11.070499 20 O 11.364809 10.321154 10.656541 11.746154 9.785678 21 H 1.017238 2.042420 2.435849 2.280938 3.776493 22 H 1.016560 2.045306 3.273753 3.631687 4.406631 23 H 2.160297 1.109906 2.097587 2.979473 2.716951 24 H 4.270294 3.228198 1.873614 2.264737 0.976497 25 H 2.532171 2.138154 3.476100 4.418385 3.947849 26 H 2.766582 2.164820 2.760006 3.658111 3.020681 27 H 4.032560 2.770534 3.583390 4.769610 3.303313 28 H 4.320627 2.969824 3.148764 4.325881 2.403352 29 H 6.362960 5.108148 5.411589 6.572736 4.553477 30 H 7.485007 6.543881 7.371002 8.556322 6.873958 31 H 7.292744 6.481210 6.950350 7.977258 6.416834 32 H 8.857265 7.978372 8.493114 9.573641 7.858892 33 H 9.835320 8.823979 9.470405 10.649066 8.771039 34 H 11.615199 10.433383 10.895879 12.074025 9.992187 35 H 10.794578 9.527256 9.778707 10.914490 8.752699 36 H 12.132241 11.113220 11.397127 12.455072 10.514883 37 H 6.836522 6.342162 7.341294 8.385676 7.216338 6 7 8 9 10 6 C 0.000000 7 C 1.532621 0.000000 8 C 2.530442 1.527324 0.000000 9 O 2.875165 2.422822 1.231217 0.000000 10 N 3.684208 2.438422 1.361064 2.272763 0.000000 11 C 4.953319 3.812169 2.468708 2.818454 1.448298 12 C 6.077141 4.747833 3.680010 4.260055 2.398187 13 O 6.105985 4.697953 3.977290 4.831193 2.649188 14 C 5.464116 4.649171 3.261296 3.298899 2.515966 15 S 5.949038 5.450031 3.970783 3.388935 3.768491 16 N 7.286089 5.986416 4.802249 5.156156 3.628370 17 C 8.524941 7.163527 6.103483 6.559251 4.850461 18 C 9.402467 8.136217 7.023850 7.432321 5.744216 19 O 10.546751 9.254704 8.192079 8.631048 6.892946 20 O 8.934874 7.812887 6.616164 6.926419 5.398537 21 H 3.322574 4.619620 5.824013 5.987367 6.973664 22 H 2.794824 4.095693 5.030608 4.920952 6.321869 23 H 2.157441 2.700803 4.069295 4.497670 5.116389 24 H 3.815129 3.925159 5.294290 6.227050 5.685313 25 H 1.094908 2.136495 2.627994 2.481768 3.954463 26 H 1.096003 2.177445 2.871247 3.192242 3.855979 27 H 2.166745 1.100582 2.123305 2.873471 2.947452 28 H 2.184934 1.093223 2.170005 3.279230 2.532413 29 H 3.969998 2.588518 2.078409 3.182353 1.015013 30 H 5.167775 4.078043 2.662031 2.650924 2.082479 31 H 4.994718 4.337611 3.148585 3.333670 2.522757 32 H 6.493690 5.611425 4.271015 4.375661 3.337311 33 H 7.447480 6.261517 4.925309 5.035375 3.912912 34 H 9.221788 7.835648 6.765487 7.139724 5.593458 35 H 8.392906 6.968003 6.103070 6.744445 4.800760 36 H 9.719658 8.648789 7.465632 7.759751 6.260888 37 H 4.836751 4.491677 3.075027 2.223072 3.319625 11 12 13 14 15 11 C 0.000000 12 C 1.538179 0.000000 13 O 2.424654 1.226091 0.000000 14 C 1.563049 2.547680 3.426687 0.000000 15 S 2.862073 4.049888 5.098423 1.839366 0.000000 16 N 2.442555 1.365316 2.282537 3.082513 4.225519 17 C 3.804591 2.454059 2.813884 4.327937 5.522053 18 C 4.631985 3.437344 3.762377 4.670382 5.816311 19 O 5.824065 4.564948 4.735101 5.858687 6.971523 20 O 4.235496 3.390421 3.893351 3.845156 4.923905 21 H 8.270524 9.344230 9.246324 8.738061 9.045819 22 H 7.478608 8.680681 8.776438 7.962003 8.024473 23 H 6.449780 7.345726 7.194655 7.283127 7.823061 24 H 7.107518 7.578978 6.965812 7.739010 8.868320 25 H 5.026655 6.307660 6.532649 5.471055 5.618402 26 H 5.064438 6.212146 6.235259 5.287743 5.799206 27 H 4.222081 5.019863 4.945081 5.302508 6.041823 28 H 3.980074 4.643561 4.330840 4.808392 5.912977 29 H 2.088184 2.392241 2.141422 3.176294 4.656803 30 H 1.096417 2.158101 3.171737 2.173010 2.759743 31 H 2.171720 3.128394 3.697028 1.092384 2.444105 32 H 2.207729 2.551654 3.430285 1.094036 2.369513 33 H 2.530914 2.045944 3.160980 2.866216 3.598865 34 H 4.516960 3.263824 3.674053 5.133170 6.106188 35 H 4.036081 2.515190 2.363626 4.746615 6.161107 36 H 5.131441 4.334412 4.753138 4.572465 5.551382 37 H 2.863417 4.327859 5.269686 2.371298 1.352790 16 17 18 19 20 16 N 0.000000 17 C 1.445638 0.000000 18 C 2.516396 1.525615 0.000000 19 O 3.640736 2.411628 1.207920 0.000000 20 O 2.690462 2.403615 1.353448 2.257584 0.000000 21 H 10.571857 11.776647 12.683714 13.806937 12.225279 22 H 9.801061 11.093322 12.050237 13.211427 11.588049 23 H 8.550351 9.692862 10.760278 11.853157 10.501444 24 H 8.939691 9.775278 10.571629 11.515784 10.296529 25 H 7.399714 8.725833 9.621652 10.798465 9.118425 26 H 7.437577 8.658317 9.378506 10.517783 8.783417 27 H 6.184534 7.324095 8.449869 9.541991 8.279409 28 H 5.971597 7.005400 7.918177 8.980624 7.633373 29 H 3.743050 4.746553 5.661730 6.735977 5.452395 30 H 2.633456 4.067057 5.034573 6.213776 4.739872 31 H 3.917245 5.058028 5.302246 6.450651 4.401830 32 H 2.723031 3.737614 3.789842 4.942817 2.823485 33 H 1.012004 2.119779 2.864334 3.986746 2.774481 34 H 2.105551 1.094831 2.125354 2.645913 3.176518 35 H 2.055380 1.093903 2.128653 2.771709 3.046970 36 H 3.662080 3.229347 1.877491 2.294863 0.976508 37 H 4.781829 6.189606 6.728648 7.921633 5.963324 21 22 23 24 25 21 H 0.000000 22 H 1.650340 0.000000 23 H 2.565782 2.365466 0.000000 24 H 4.244264 5.131630 3.541148 0.000000 25 H 3.531045 2.496748 2.581187 4.874633 0.000000 26 H 3.581924 3.311419 3.053992 3.808534 1.749713 27 H 4.745319 4.128582 2.405138 4.235749 2.551741 28 H 4.965032 4.777344 3.119152 3.223270 3.056757 29 H 7.119851 6.667077 5.163654 5.219653 4.465458 30 H 8.419122 7.444210 6.533914 7.695704 5.036933 31 H 8.183611 7.560687 6.931957 7.060355 5.128223 32 H 9.769226 9.038901 8.283293 8.498790 6.550848 33 H 10.749026 9.858864 8.820365 9.473422 7.422199 34 H 12.448326 11.685447 10.274568 10.577220 9.354137 35 H 11.559578 11.001210 9.419020 9.235890 8.716866 36 H 12.985738 12.386606 11.344071 10.982068 9.917816 37 H 7.843165 6.738289 6.664170 8.068517 4.377346 26 27 28 29 30 26 H 0.000000 27 H 3.078614 0.000000 28 H 2.501952 1.757197 0.000000 29 H 4.138187 3.021716 2.270200 0.000000 30 H 5.436506 4.288670 4.481284 2.841656 0.000000 31 H 4.632512 5.165851 4.375864 3.069093 2.973838 32 H 6.280568 6.238854 5.652179 3.796403 2.815871 33 H 7.582774 6.487172 6.395496 4.262788 2.447708 34 H 9.444609 7.875772 7.754170 5.537032 4.547177 35 H 8.545258 7.090937 6.669739 4.471420 4.443378 36 H 9.494988 9.166315 8.431732 6.297279 5.660806 37 H 4.791942 5.046036 5.133831 4.313356 2.607493 31 32 33 34 35 31 H 0.000000 32 H 1.763410 0.000000 33 H 3.864254 2.486281 0.000000 34 H 5.962116 4.585702 2.516260 0.000000 35 H 5.314666 4.261595 2.966759 1.765189 0.000000 36 H 5.026352 3.499141 3.697450 3.902230 3.802515 37 H 2.717550 3.278891 4.288313 6.754623 6.692461 36 37 36 H 0.000000 37 H 6.675276 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.046944 0.952771 -0.183647 2 6 0 -5.024853 -0.068673 -0.389600 3 6 0 -5.406842 -1.272509 0.466975 4 8 0 -6.505154 -1.461339 0.941941 5 8 0 -4.399458 -2.167697 0.608748 6 6 0 -3.638824 0.534174 -0.076942 7 6 0 -2.433235 -0.261100 -0.589797 8 6 0 -1.155671 0.575429 -0.562102 9 8 0 -1.151183 1.784508 -0.794491 10 7 0 -0.018592 -0.118046 -0.281674 11 6 0 1.304234 0.462069 -0.387344 12 6 0 2.293078 -0.708026 -0.525403 13 8 0 1.971369 -1.866824 -0.286678 14 6 0 1.685203 1.358326 0.835239 15 16 0 1.667871 3.163821 0.484302 16 7 0 3.542346 -0.345189 -0.939850 17 6 0 4.651885 -1.271101 -0.901409 18 6 0 5.613187 -1.104512 0.271471 19 8 0 6.658569 -1.702467 0.364722 20 8 0 5.172509 -0.220640 1.196887 21 1 0 -6.961236 0.514210 -0.102987 22 1 0 -6.065149 1.592782 -0.973234 23 1 0 -4.993355 -0.466950 -1.425107 24 1 0 -4.768564 -2.902036 1.136055 25 1 0 -3.606501 1.523831 -0.544227 26 1 0 -3.559615 0.707053 1.002438 27 1 0 -2.599159 -0.549409 -1.638904 28 1 0 -2.298746 -1.190934 -0.030819 29 1 0 -0.032711 -1.124536 -0.151175 30 1 0 1.354228 1.076745 -1.293878 31 1 0 1.007009 1.125080 1.659225 32 1 0 2.703022 1.148047 1.176912 33 1 0 3.747677 0.642367 -1.021855 34 1 0 5.246367 -1.215034 -1.819070 35 1 0 4.231315 -2.279224 -0.842822 36 1 0 5.848939 -0.202140 1.900924 37 1 0 0.420675 3.163476 -0.039666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5834984 0.1000208 0.0895458 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1681.2315241143 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13007536 A.U. after 12 cycles Convg = 0.9747D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000701491 RMS 0.000153917 Step number 27 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 3.15D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00019 0.00224 0.00293 0.00496 0.00542 Eigenvalues --- 0.00753 0.00880 0.01080 0.01425 0.01552 Eigenvalues --- 0.01607 0.01884 0.02247 0.02440 0.02707 Eigenvalues --- 0.03062 0.03475 0.03636 0.03899 0.03966 Eigenvalues --- 0.03989 0.04175 0.04241 0.04269 0.04641 Eigenvalues --- 0.04713 0.04950 0.05152 0.05389 0.05484 Eigenvalues --- 0.05504 0.05700 0.06102 0.06960 0.07019 Eigenvalues --- 0.07560 0.08895 0.09681 0.10772 0.11884 Eigenvalues --- 0.12769 0.12940 0.13915 0.14211 0.15565 Eigenvalues --- 0.15925 0.16002 0.16037 0.16133 0.16463 Eigenvalues --- 0.16964 0.18257 0.18692 0.19403 0.19752 Eigenvalues --- 0.21503 0.21859 0.22005 0.22495 0.23250 Eigenvalues --- 0.23992 0.24504 0.24896 0.25062 0.25299 Eigenvalues --- 0.25564 0.25955 0.26330 0.26413 0.27214 Eigenvalues --- 0.27675 0.29192 0.33289 0.33777 0.34178 Eigenvalues --- 0.34205 0.34272 0.34313 0.34320 0.34397 Eigenvalues --- 0.34511 0.34603 0.34660 0.35558 0.36223 Eigenvalues --- 0.37582 0.38415 0.39433 0.41983 0.43899 Eigenvalues --- 0.43990 0.46209 0.47402 0.60008 0.60991 Eigenvalues --- 0.63023 0.66294 0.68074 0.75104 0.76663 Eigenvalues --- 0.92146 0.92472 0.93472 0.94067 1.00387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.184 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.85739 -1.14099 0.28683 -0.09586 0.34006 DIIS coeff's: -0.13266 -0.38599 0.21881 0.40177 -0.59044 DIIS coeff's: 0.24108 Cosine: 0.724 > 0.500 Length: 1.549 GDIIS step was calculated using 11 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05808433 RMS(Int)= 0.00164793 Iteration 2 RMS(Cart)= 0.00236048 RMS(Int)= 0.00003732 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00003723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003723 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75824 -0.00002 -0.00042 0.00042 -0.00001 2.75824 R2 1.92230 0.00004 0.00001 -0.00001 0.00000 1.92230 R3 1.92102 0.00000 -0.00007 0.00011 0.00004 1.92106 R4 2.88383 -0.00002 0.00063 -0.00037 0.00026 2.88409 R5 2.91671 0.00027 -0.00011 -0.00071 -0.00082 2.91589 R6 2.09742 0.00009 0.00013 -0.00003 0.00010 2.09752 R7 2.28925 -0.00013 0.00002 -0.00003 -0.00002 2.28924 R8 2.56076 0.00032 -0.00064 0.00054 -0.00010 2.56066 R9 1.84531 -0.00016 0.00015 -0.00070 -0.00054 1.84477 R10 2.89623 0.00011 -0.00057 0.00045 -0.00011 2.89612 R11 2.06908 -0.00005 -0.00002 0.00007 0.00005 2.06912 R12 2.07114 0.00001 -0.00008 -0.00014 -0.00022 2.07093 R13 2.88622 -0.00021 -0.00009 -0.00157 -0.00167 2.88456 R14 2.07980 0.00004 0.00011 -0.00002 0.00009 2.07989 R15 2.06589 -0.00015 0.00032 0.00012 0.00045 2.06634 R16 2.32666 0.00030 -0.00007 0.00084 0.00077 2.32743 R17 2.57204 -0.00036 0.00010 -0.00038 -0.00028 2.57176 R18 2.73689 -0.00019 -0.00299 -0.00028 -0.00326 2.73362 R19 1.91810 -0.00020 -0.00042 -0.00022 -0.00064 1.91746 R20 2.90674 -0.00023 -0.00126 -0.00274 -0.00401 2.90273 R21 2.95373 -0.00021 0.00286 0.00206 0.00492 2.95866 R22 2.07193 0.00001 0.00017 -0.00047 -0.00030 2.07163 R23 2.31698 -0.00002 -0.00013 0.00025 0.00012 2.31710 R24 2.58007 -0.00034 0.00048 -0.00125 -0.00077 2.57930 R25 3.47590 -0.00015 0.00112 -0.00046 0.00066 3.47656 R26 2.06431 0.00002 -0.00085 -0.00020 -0.00105 2.06325 R27 2.06743 -0.00005 -0.00050 0.00014 -0.00037 2.06706 R28 2.55640 -0.00005 -0.00091 -0.00054 -0.00145 2.55495 R29 2.73186 -0.00002 -0.00080 -0.00073 -0.00153 2.73033 R30 1.91241 0.00002 0.00028 -0.00022 0.00007 1.91248 R31 2.88299 -0.00013 0.00122 -0.00076 0.00046 2.88345 R32 2.06893 -0.00002 -0.00036 0.00018 -0.00018 2.06875 R33 2.06718 0.00004 -0.00012 -0.00010 -0.00022 2.06696 R34 2.28264 -0.00012 0.00023 0.00016 0.00039 2.28303 R35 2.55765 0.00045 -0.00117 0.00026 -0.00091 2.55674 R36 1.84533 -0.00021 0.00009 -0.00079 -0.00070 1.84463 A1 1.91651 0.00002 -0.00035 -0.00026 -0.00060 1.91590 A2 1.92147 -0.00004 -0.00105 0.00133 0.00028 1.92176 A3 1.89328 -0.00000 0.00028 -0.00035 -0.00007 1.89322 A4 1.87294 -0.00020 0.00004 0.00007 0.00010 1.87304 A5 1.90383 -0.00007 0.00116 0.00056 0.00172 1.90555 A6 1.98519 0.00003 -0.00011 -0.00018 -0.00029 1.98490 A7 2.00335 0.00039 -0.00109 0.00049 -0.00060 2.00275 A8 1.82111 -0.00004 -0.00101 0.00034 -0.00066 1.82044 A9 1.87933 -0.00009 0.00087 -0.00129 -0.00042 1.87891 A10 2.17727 -0.00011 0.00018 -0.00033 -0.00014 2.17713 A11 1.97552 0.00035 -0.00049 0.00086 0.00038 1.97590 A12 2.12940 -0.00024 0.00052 -0.00059 -0.00007 2.12933 A13 1.84656 -0.00005 0.00020 0.00017 0.00037 1.84693 A14 2.02187 0.00025 -0.00056 -0.00176 -0.00232 2.01955 A15 1.86826 -0.00008 0.00164 -0.00035 0.00129 1.86955 A16 1.90287 -0.00004 -0.00017 0.00098 0.00081 1.90368 A17 1.87862 -0.00014 0.00083 0.00061 0.00143 1.88005 A18 1.93323 -0.00004 -0.00084 0.00048 -0.00036 1.93287 A19 1.85001 0.00004 -0.00082 0.00014 -0.00068 1.84934 A20 1.94734 -0.00015 0.00131 0.00021 0.00151 1.94885 A21 1.91380 -0.00007 0.00118 -0.00012 0.00104 1.91484 A22 1.94660 0.00007 -0.00022 -0.00047 -0.00069 1.94590 A23 1.86175 0.00011 0.00209 -0.00171 0.00037 1.86213 A24 1.93229 0.00004 -0.00328 0.00131 -0.00197 1.93033 A25 1.85786 0.00002 -0.00100 0.00073 -0.00026 1.85760 A26 2.13825 0.00008 0.00329 0.00001 0.00317 2.14142 A27 2.00809 0.00035 0.00002 0.00369 0.00358 2.01167 A28 2.13672 -0.00043 -0.00290 -0.00367 -0.00671 2.13001 A29 2.14592 -0.00070 -0.00814 -0.00984 -0.01777 2.12815 A30 2.11777 0.00048 0.00332 0.00441 0.00795 2.12571 A31 2.00344 0.00024 0.00469 0.00690 0.01180 2.01524 A32 1.86400 0.00024 0.00346 0.00164 0.00511 1.86911 A33 1.97711 -0.00040 -0.00273 0.00065 -0.00213 1.97498 A34 1.90343 0.00004 0.00071 -0.00193 -0.00125 1.90217 A35 1.92805 0.00012 0.00503 0.00018 0.00523 1.93328 A36 1.89963 -0.00012 -0.00344 0.00051 -0.00292 1.89672 A37 1.89035 0.00013 -0.00310 -0.00105 -0.00412 1.88623 A38 2.13270 0.00010 0.00067 -0.00066 -0.00003 2.13267 A39 1.99688 -0.00007 -0.00083 -0.00012 -0.00098 1.99591 A40 2.15359 -0.00003 0.00021 0.00079 0.00097 2.15456 A41 1.99469 -0.00038 -0.00192 -0.00008 -0.00201 1.99269 A42 1.89256 0.00015 0.00014 0.00162 0.00171 1.89427 A43 1.93994 0.00003 0.00210 -0.00070 0.00146 1.94140 A44 1.92586 0.00011 -0.00229 -0.00279 -0.00511 1.92075 A45 1.83073 0.00019 0.00116 0.00167 0.00286 1.83359 A46 1.87651 -0.00008 0.00097 0.00021 0.00119 1.87770 A47 1.65322 0.00010 -0.00428 -0.00019 -0.00447 1.64876 A48 2.12232 0.00005 -0.00053 0.00018 -0.00037 2.12195 A49 2.05961 0.00003 0.00041 0.00143 0.00182 2.06143 A50 2.06173 -0.00005 0.00132 0.00109 0.00240 2.06412 A51 2.01986 0.00004 0.00223 -0.00025 0.00198 2.02184 A52 1.94085 -0.00005 -0.00143 -0.00140 -0.00283 1.93801 A53 1.87193 0.00005 0.00064 0.00238 0.00302 1.87495 A54 1.87198 -0.00000 -0.00053 0.00015 -0.00038 1.87160 A55 1.87729 -0.00001 -0.00199 -0.00046 -0.00245 1.87483 A56 1.87638 -0.00004 0.00103 -0.00042 0.00060 1.87698 A57 2.15390 -0.00010 -0.00083 0.00119 0.00037 2.15427 A58 1.97339 0.00007 0.00061 -0.00030 0.00032 1.97371 A59 2.15589 0.00003 0.00019 -0.00088 -0.00069 2.15520 A60 1.85438 -0.00013 0.00006 -0.00048 -0.00042 1.85396 D1 -0.65848 0.00014 -0.00254 -0.00338 -0.00592 -0.66440 D2 -2.83874 -0.00016 -0.00195 -0.00437 -0.00632 -2.84506 D3 1.34637 -0.00002 -0.00381 -0.00301 -0.00682 1.33954 D4 -2.74187 0.00016 -0.00202 -0.00361 -0.00563 -2.74750 D5 1.36106 -0.00015 -0.00143 -0.00461 -0.00604 1.35502 D6 -0.73702 -0.00001 -0.00329 -0.00325 -0.00654 -0.74356 D7 0.29430 0.00002 0.00180 0.01285 0.01465 0.30895 D8 -2.89460 0.00002 0.00761 0.01144 0.01906 -2.87554 D9 2.41320 0.00003 0.00261 0.01394 0.01654 2.42975 D10 -0.77570 0.00004 0.00841 0.01253 0.02095 -0.75475 D11 -1.81750 0.00011 0.00245 0.01284 0.01528 -1.80222 D12 1.27679 0.00011 0.00825 0.01143 0.01969 1.29647 D13 -2.86701 0.00013 -0.00225 0.00685 0.00460 -2.86241 D14 -0.77191 0.00004 -0.00036 0.00627 0.00591 -0.76600 D15 1.22203 0.00002 -0.00055 0.00673 0.00619 1.22822 D16 1.31423 0.00018 -0.00242 0.00602 0.00359 1.31782 D17 -2.87386 0.00009 -0.00053 0.00543 0.00490 -2.86895 D18 -0.87991 0.00007 -0.00071 0.00590 0.00518 -0.87473 D19 -0.70495 0.00007 -0.00113 0.00617 0.00504 -0.69991 D20 1.39015 -0.00002 0.00076 0.00558 0.00635 1.39650 D21 -2.89909 -0.00004 0.00058 0.00605 0.00663 -2.89246 D22 -3.10033 0.00002 -0.00240 0.00078 -0.00161 -3.10194 D23 -0.00458 0.00003 0.00324 -0.00057 0.00266 -0.00192 D24 2.88001 -0.00006 0.01522 -0.00955 0.00568 2.88569 D25 0.82131 -0.00006 0.01111 -0.00749 0.00362 0.82493 D26 -1.23211 -0.00007 0.01174 -0.00803 0.00371 -1.22840 D27 0.79054 -0.00001 0.01288 -0.00843 0.00445 0.79500 D28 -1.26816 -0.00000 0.00877 -0.00637 0.00240 -1.26576 D29 2.96161 -0.00002 0.00940 -0.00691 0.00248 2.96409 D30 -1.22457 0.00005 0.01384 -0.00921 0.00463 -1.21994 D31 2.99992 0.00006 0.00972 -0.00714 0.00258 3.00250 D32 0.94650 0.00004 0.01035 -0.00769 0.00266 0.94916 D33 -0.61351 -0.00002 0.02764 0.00205 0.02971 -0.58380 D34 2.54495 -0.00008 0.02722 -0.00030 0.02689 2.57184 D35 1.47619 -0.00012 0.03108 0.00095 0.03208 1.50827 D36 -1.64853 -0.00018 0.03066 -0.00139 0.02925 -1.61928 D37 -2.79258 -0.00002 0.02942 0.00153 0.03097 -2.76160 D38 0.36588 -0.00008 0.02901 -0.00082 0.02815 0.39403 D39 2.99235 0.00006 0.00405 0.01033 0.01432 3.00667 D40 0.05243 -0.00009 -0.00000 0.00045 0.00041 0.05284 D41 -0.13239 -0.00001 0.00342 0.00794 0.01141 -0.12098 D42 -3.07231 -0.00015 -0.00063 -0.00193 -0.00250 -3.07481 D43 -2.77160 -0.00019 -0.01988 -0.01902 -0.03891 -2.81052 D44 1.38505 -0.00026 -0.02691 -0.02080 -0.04771 1.33734 D45 -0.72146 -0.00019 -0.02170 -0.01853 -0.04022 -0.76168 D46 0.18041 -0.00002 -0.01610 -0.00985 -0.02597 0.15444 D47 -1.94613 -0.00009 -0.02313 -0.01163 -0.03477 -1.98089 D48 2.23055 -0.00002 -0.01792 -0.00936 -0.02727 2.20328 D49 -0.24254 -0.00004 0.02115 0.00065 0.02177 -0.22077 D50 2.89272 0.00005 0.01430 0.00307 0.01735 2.91007 D51 1.91465 -0.00031 0.02306 0.00263 0.02572 1.94037 D52 -1.23327 -0.00021 0.01621 0.00505 0.02130 -1.21197 D53 -2.29519 -0.00015 0.02025 0.00176 0.02200 -2.27319 D54 0.84008 -0.00006 0.01340 0.00419 0.01758 0.85766 D55 -1.85644 -0.00005 -0.06081 -0.04329 -0.10412 -1.96056 D56 0.29968 -0.00006 -0.06511 -0.04573 -0.11086 0.18882 D57 2.35880 -0.00006 -0.06260 -0.04488 -0.10750 2.25130 D58 2.33645 -0.00017 -0.06700 -0.04596 -0.11296 2.22349 D59 -1.79062 -0.00018 -0.07130 -0.04841 -0.11969 -1.91031 D60 0.26850 -0.00018 -0.06878 -0.04756 -0.11634 0.15216 D61 0.25746 -0.00017 -0.06391 -0.04604 -0.10994 0.14752 D62 2.41358 -0.00018 -0.06820 -0.04849 -0.11668 2.29690 D63 -1.81049 -0.00018 -0.06569 -0.04764 -0.11332 -1.92381 D64 2.95195 -0.00006 0.00999 0.00466 0.01464 2.96659 D65 0.11435 -0.00016 0.00511 -0.00567 -0.00054 0.11381 D66 -0.19605 0.00003 0.00305 0.00711 0.01015 -0.18591 D67 -3.03365 -0.00007 -0.00182 -0.00322 -0.00503 -3.03869 D68 0.90420 -0.00008 0.03387 0.03363 0.06759 0.97179 D69 -1.23389 -0.00007 0.03705 0.03371 0.07071 -1.16318 D70 3.03316 -0.00013 0.03637 0.03388 0.07021 3.10337 D71 -1.76056 -0.00007 0.02828 0.01046 0.03872 -1.72184 D72 2.38123 -0.00006 0.02845 0.01160 0.04004 2.42127 D73 0.33426 -0.00002 0.02762 0.01146 0.03907 0.37334 D74 1.07669 0.00005 0.03297 0.02085 0.05382 1.13052 D75 -1.06471 0.00006 0.03314 0.02199 0.05515 -1.00956 D76 -3.11168 0.00010 0.03230 0.02186 0.05418 -3.05750 D77 -2.99851 0.00001 0.00175 -0.00127 0.00048 -2.99803 D78 0.14544 0.00003 0.00282 -0.00192 0.00089 0.14634 D79 -0.82111 -0.00003 0.00103 -0.00318 -0.00216 -0.82327 D80 2.32284 -0.00001 0.00209 -0.00383 -0.00174 2.32110 D81 1.19277 -0.00007 0.00097 -0.00383 -0.00286 1.18992 D82 -1.94646 -0.00006 0.00203 -0.00447 -0.00244 -1.94890 D83 3.12648 -0.00001 -0.00188 0.00041 -0.00147 3.12502 D84 -0.01274 0.00000 -0.00080 -0.00025 -0.00105 -0.01379 Item Value Threshold Converged? Maximum Force 0.000701 0.002500 YES RMS Force 0.000154 0.001667 YES Maximum Displacement 0.290785 0.010000 NO RMS Displacement 0.058354 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459597 0.000000 3 C 2.405384 1.526196 0.000000 4 O 2.705096 2.429808 1.211412 0.000000 5 O 3.614521 2.407393 1.355045 2.245770 0.000000 6 C 2.447696 1.543022 2.584951 3.641556 2.880236 7 C 3.832652 2.604135 3.312735 4.513440 2.985091 8 C 4.922559 3.925426 4.745401 5.919107 4.394123 9 O 5.005768 4.314901 5.384714 6.495516 5.289083 10 N 6.131946 5.010983 5.566370 6.746526 4.913277 11 C 7.361340 6.342054 6.980602 8.153293 6.350912 12 C 8.524423 7.363875 7.810679 8.982295 6.969626 13 O 8.534210 7.259308 7.488146 8.627688 6.489165 14 C 7.768323 6.929431 7.541763 8.638511 6.998298 15 S 8.136946 7.559516 8.431610 9.495230 8.139825 16 N 9.712944 8.603252 9.131226 10.310995 8.322050 17 C 10.966430 9.787557 10.188570 11.351396 9.262454 18 C 11.831825 10.694708 11.012561 12.135344 10.060086 19 O 12.979121 11.812515 12.069814 13.178812 11.063948 20 O 11.313994 10.269050 10.596707 11.688790 9.712989 21 H 1.017239 2.042005 2.437576 2.283771 3.778455 22 H 1.016583 2.045513 3.275006 3.633964 4.407470 23 H 2.160136 1.109959 2.097221 2.973683 2.726133 24 H 4.268854 3.228434 1.873616 2.264894 0.976209 25 H 2.532668 2.138768 3.475744 4.421353 3.941006 26 H 2.771553 2.164952 2.757671 3.665201 2.999371 27 H 4.030402 2.769979 3.586158 4.769671 3.313643 28 H 4.318385 2.965072 3.144491 4.323868 2.393358 29 H 6.382320 5.121996 5.431421 6.597602 4.566318 30 H 7.468931 6.529368 7.362656 8.551003 6.864651 31 H 7.172409 6.373869 6.869262 7.905714 6.344942 32 H 8.784905 7.904916 8.411339 9.495250 7.763464 33 H 9.825697 8.823165 9.478939 10.660146 8.782484 34 H 11.646347 10.478083 10.959483 12.141110 10.067002 35 H 10.831144 9.569150 9.841424 10.983793 8.823197 36 H 12.066673 11.044925 11.315719 12.375000 10.417113 37 H 6.950351 6.458714 7.468552 8.521600 7.332256 6 7 8 9 10 6 C 0.000000 7 C 1.532560 0.000000 8 C 2.530958 1.526441 0.000000 9 O 2.871014 2.424442 1.231625 0.000000 10 N 3.693246 2.440297 1.360915 2.268794 0.000000 11 C 4.945025 3.806010 2.455050 2.788884 1.446571 12 C 6.090702 4.766173 3.681047 4.242764 2.399621 13 O 6.137655 4.728636 3.985462 4.823940 2.650317 14 C 5.423717 4.617715 3.221355 3.222249 2.514998 15 S 6.027054 5.513666 4.027389 3.421817 3.823905 16 N 7.293285 6.004463 4.801623 5.133544 3.629867 17 C 8.539152 7.187061 6.104187 6.537615 4.850742 18 C 9.384157 8.126157 7.001792 7.394568 5.724843 19 O 10.532684 9.249029 8.172492 8.594906 6.875361 20 O 8.883736 7.769817 6.573076 6.874535 5.362290 21 H 3.323834 4.617714 5.825149 5.989575 6.980953 22 H 2.793481 4.091758 5.030791 4.926247 6.324191 23 H 2.156786 2.695499 4.067301 4.508234 5.109899 24 H 3.807898 3.921495 5.282357 6.210299 5.682289 25 H 1.094931 2.137532 2.632342 2.484741 3.963251 26 H 1.095887 2.177047 2.869592 3.174487 3.872264 27 H 2.167490 1.100630 2.122856 2.887642 2.936750 28 H 2.184564 1.093460 2.167989 3.275729 2.538818 29 H 3.991434 2.599688 2.082486 3.182364 1.014674 30 H 5.155340 4.069939 2.653596 2.633846 2.079959 31 H 4.879434 4.249723 3.041239 3.157523 2.508822 32 H 6.421179 5.550767 4.214950 4.306378 3.304450 33 H 7.440564 6.269036 4.918532 5.004472 3.914368 34 H 9.251130 7.880216 6.778927 7.125087 5.604368 35 H 8.427644 7.005189 6.114419 6.734010 4.809783 36 H 9.654800 8.592622 7.414454 7.702405 6.218384 37 H 4.958503 4.606266 3.184954 2.299450 3.425530 11 12 13 14 15 11 C 0.000000 12 C 1.536060 0.000000 13 O 2.422772 1.226155 0.000000 14 C 1.565653 2.552711 3.442303 0.000000 15 S 2.862648 4.001068 5.076746 1.839717 0.000000 16 N 2.439631 1.364909 2.282824 3.074937 4.113024 17 C 3.802051 2.452736 2.812770 4.330052 5.404809 18 C 4.626374 3.420158 3.727406 4.676655 5.717660 19 O 5.819281 4.550755 4.704552 5.866615 6.867214 20 O 4.227284 3.361090 3.834716 3.852836 4.860241 21 H 8.262264 9.360695 9.283607 8.699432 9.131452 22 H 7.462226 8.685336 8.799350 7.912975 8.096264 23 H 6.435879 7.359082 7.221107 7.242723 7.885801 24 H 7.102429 7.609769 7.020070 7.706467 8.933493 25 H 5.013812 6.312610 6.554327 5.423123 5.690945 26 H 5.059728 6.226193 6.271345 5.249169 5.890853 27 H 4.210355 5.035559 4.968032 5.269735 6.087518 28 H 3.984596 4.676055 4.378212 4.791826 5.983137 29 H 2.093872 2.405362 2.154467 3.194640 4.712142 30 H 1.096260 2.153970 3.162425 2.172090 2.741072 31 H 2.174875 3.188027 3.786985 1.091827 2.440084 32 H 2.210946 2.547556 3.408842 1.093841 2.372044 33 H 2.529791 2.046688 3.162066 2.850248 3.454406 34 H 4.513324 3.270756 3.692766 5.116340 5.944112 35 H 4.041347 2.523368 2.376490 4.775019 6.082185 36 H 5.122525 4.303189 4.687983 4.582405 5.500595 37 H 2.893800 4.327872 5.304504 2.366422 1.352021 16 17 18 19 20 16 N 0.000000 17 C 1.444826 0.000000 18 C 2.517487 1.525858 0.000000 19 O 3.641704 2.412258 1.208127 0.000000 20 O 2.693169 2.403686 1.352967 2.256918 0.000000 21 H 10.582377 11.797212 12.668790 13.797409 12.173166 22 H 9.798947 11.098258 12.028952 13.194205 11.539641 23 H 8.566446 9.717021 10.749287 11.847733 10.454528 24 H 8.972532 9.824585 10.559204 11.512025 10.220355 25 H 7.396485 8.727721 9.599950 10.779888 9.073173 26 H 7.440304 8.668877 9.353215 10.496489 8.721870 27 H 6.206529 7.351094 8.446368 9.543214 8.245810 28 H 6.004591 7.046047 7.915285 8.983037 7.587681 29 H 3.755993 4.758799 5.646290 6.722812 5.413375 30 H 2.633901 4.063834 5.044682 6.222353 4.762774 31 H 3.962333 5.132933 5.383664 6.539864 4.471156 32 H 2.744226 3.759430 3.808632 4.960932 2.838355 33 H 1.012040 2.120527 2.888078 4.005860 2.817442 34 H 2.102782 1.094735 2.125210 2.646822 3.175659 35 H 2.056812 1.093788 2.126946 2.769156 3.046276 36 H 3.664366 3.228891 1.876526 2.293345 0.976138 37 H 4.719429 6.125646 6.674190 7.862261 5.928815 21 22 23 24 25 21 H 0.000000 22 H 1.650319 0.000000 23 H 2.562624 2.367291 0.000000 24 H 4.247012 5.132960 3.547610 0.000000 25 H 3.531360 2.494837 2.584225 4.868721 0.000000 26 H 3.588286 3.313719 3.053231 3.790944 1.749195 27 H 4.741503 4.123117 2.401484 4.244621 2.552766 28 H 4.961874 4.772610 3.109297 3.215145 3.057550 29 H 7.138264 6.677315 5.161444 5.234931 4.482877 30 H 8.402932 7.420388 6.515510 7.689194 5.019582 31 H 8.071535 7.424788 6.826067 7.004263 4.989632 32 H 9.695512 8.970245 8.217382 8.401269 6.485759 33 H 10.742704 9.841326 8.824302 9.489073 7.405211 34 H 12.487398 11.704633 10.326341 10.661083 9.366056 35 H 11.602078 11.022388 9.453379 9.317037 8.735710 36 H 12.917216 12.326516 11.282200 10.877684 9.862744 37 H 7.958989 6.833269 6.767621 8.188498 4.483832 26 27 28 29 30 26 H 0.000000 27 H 3.078999 0.000000 28 H 2.501934 1.757256 0.000000 29 H 4.172099 3.011753 2.291814 0.000000 30 H 5.427992 4.274068 4.483563 2.837590 0.000000 31 H 4.521323 5.079547 4.327385 3.110755 2.943720 32 H 6.195973 6.190129 5.589574 3.768378 2.856427 33 H 7.569654 6.500563 6.417098 4.274868 2.455254 34 H 9.465339 7.930428 7.819866 5.565128 4.540247 35 H 8.585126 7.121280 6.729478 4.493488 4.432977 36 H 9.417624 9.121121 8.368679 6.249099 5.686465 37 H 4.927548 5.137529 5.258688 4.421497 2.598446 31 32 33 34 35 31 H 0.000000 32 H 1.763570 0.000000 33 H 3.881403 2.532187 0.000000 34 H 6.011336 4.599378 2.497613 0.000000 35 H 5.431416 4.294557 2.967732 1.765410 0.000000 36 H 5.097130 3.510413 3.740641 3.901154 3.800329 37 H 2.674347 3.278311 4.187976 6.651519 6.666497 36 37 36 H 0.000000 37 H 6.646123 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.049594 0.978425 -0.164728 2 6 0 -5.033289 -0.046126 -0.383468 3 6 0 -5.424149 -1.260036 0.454937 4 8 0 -6.528392 -1.456129 0.912882 5 8 0 -4.415480 -2.152261 0.605494 6 6 0 -3.643472 0.541407 -0.060779 7 6 0 -2.445782 -0.254677 -0.590431 8 6 0 -1.159043 0.565141 -0.543271 9 8 0 -1.140148 1.784206 -0.717697 10 7 0 -0.023882 -0.148617 -0.310788 11 6 0 1.289156 0.451968 -0.399101 12 6 0 2.299999 -0.693808 -0.556811 13 8 0 1.994259 -1.865684 -0.365276 14 6 0 1.644929 1.339490 0.840657 15 16 0 1.770161 3.136978 0.469293 16 7 0 3.548517 -0.294604 -0.937355 17 6 0 4.670235 -1.205178 -0.926130 18 6 0 5.586264 -1.117102 0.290988 19 8 0 6.637141 -1.706847 0.377172 20 8 0 5.099123 -0.313747 1.264557 21 1 0 -6.967098 0.544277 -0.097823 22 1 0 -6.058946 1.633084 -0.942400 23 1 0 -5.002995 -0.430081 -1.424462 24 1 0 -4.789521 -2.892434 1.120490 25 1 0 -3.603962 1.540006 -0.508120 26 1 0 -3.561086 0.692591 1.021499 27 1 0 -2.613378 -0.519547 -1.645485 28 1 0 -2.321228 -1.197527 -0.050825 29 1 0 -0.036304 -1.159521 -0.224296 30 1 0 1.332768 1.084139 -1.293664 31 1 0 0.895590 1.168786 1.616181 32 1 0 2.619108 1.066732 1.256669 33 1 0 3.737805 0.698437 -0.984948 34 1 0 5.296231 -1.068600 -1.813779 35 1 0 4.267456 -2.221543 -0.959954 36 1 0 5.749020 -0.342326 1.992336 37 1 0 0.527569 3.222667 -0.056621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5880151 0.0998955 0.0896083 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1682.2896741167 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13023598 A.U. after 13 cycles Convg = 0.3927D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000826178 RMS 0.000223779 Step number 28 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 4.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00213 0.00274 0.00428 0.00506 Eigenvalues --- 0.00756 0.00879 0.01086 0.01480 0.01521 Eigenvalues --- 0.01655 0.01868 0.02261 0.02540 0.02844 Eigenvalues --- 0.03081 0.03478 0.03567 0.03960 0.03979 Eigenvalues --- 0.04071 0.04188 0.04241 0.04278 0.04707 Eigenvalues --- 0.04727 0.04969 0.05144 0.05434 0.05493 Eigenvalues --- 0.05674 0.05735 0.06104 0.07008 0.07087 Eigenvalues --- 0.07525 0.08876 0.09667 0.10804 0.11886 Eigenvalues --- 0.12758 0.12935 0.13947 0.14187 0.15612 Eigenvalues --- 0.15997 0.16016 0.16039 0.16169 0.16453 Eigenvalues --- 0.17012 0.18251 0.18716 0.19360 0.19782 Eigenvalues --- 0.21677 0.21982 0.22256 0.22841 0.23945 Eigenvalues --- 0.24374 0.24441 0.25032 0.25221 0.25503 Eigenvalues --- 0.25575 0.26287 0.26400 0.26980 0.27215 Eigenvalues --- 0.27706 0.30844 0.33065 0.34169 0.34201 Eigenvalues --- 0.34266 0.34313 0.34320 0.34375 0.34498 Eigenvalues --- 0.34594 0.34633 0.35187 0.35785 0.36396 Eigenvalues --- 0.38223 0.38882 0.39422 0.43896 0.43907 Eigenvalues --- 0.46065 0.46893 0.58825 0.60751 0.62965 Eigenvalues --- 0.65407 0.68040 0.74764 0.76651 0.91466 Eigenvalues --- 0.92465 0.93088 0.94063 1.00353 2.01945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.14894 -0.88385 0.73491 Cosine: 0.956 > 0.500 Length: 0.869 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.04647385 RMS(Int)= 0.00108074 Iteration 2 RMS(Cart)= 0.00160478 RMS(Int)= 0.00001272 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75824 -0.00007 0.00009 -0.00033 -0.00025 2.75799 R2 1.92230 0.00008 0.00004 0.00009 0.00013 1.92244 R3 1.92106 -0.00002 0.00002 -0.00000 0.00002 1.92108 R4 2.88409 0.00003 -0.00010 -0.00004 -0.00014 2.88395 R5 2.91589 0.00050 0.00013 -0.00019 -0.00006 2.91583 R6 2.09752 0.00016 0.00009 0.00030 0.00038 2.09790 R7 2.28924 -0.00012 -0.00002 -0.00010 -0.00012 2.28912 R8 2.56066 0.00031 0.00008 0.00044 0.00052 2.56118 R9 1.84477 0.00012 0.00016 -0.00093 -0.00077 1.84400 R10 2.89612 0.00003 0.00067 0.00037 0.00104 2.89716 R11 2.06912 -0.00007 -0.00004 0.00005 0.00001 2.06913 R12 2.07093 0.00005 0.00009 -0.00029 -0.00020 2.07073 R13 2.88456 0.00006 0.00016 -0.00329 -0.00313 2.88143 R14 2.07989 0.00009 -0.00017 -0.00009 -0.00026 2.07963 R15 2.06634 -0.00029 -0.00026 0.00042 0.00016 2.06650 R16 2.32743 -0.00003 -0.00014 0.00155 0.00141 2.32884 R17 2.57176 -0.00001 0.00004 -0.00060 -0.00056 2.57119 R18 2.73362 0.00018 0.00118 -0.00370 -0.00252 2.73111 R19 1.91746 -0.00019 -0.00000 -0.00135 -0.00135 1.91610 R20 2.90273 0.00008 0.00085 -0.00593 -0.00507 2.89766 R21 2.95866 -0.00052 -0.00287 0.00409 0.00122 2.95988 R22 2.07163 0.00006 0.00001 -0.00060 -0.00059 2.07104 R23 2.31710 0.00000 -0.00004 0.00045 0.00041 2.31751 R24 2.57930 -0.00016 -0.00001 -0.00195 -0.00196 2.57734 R25 3.47656 -0.00072 0.00022 0.00073 0.00095 3.47751 R26 2.06325 0.00004 0.00038 -0.00136 -0.00099 2.06227 R27 2.06706 0.00004 0.00013 -0.00041 -0.00028 2.06678 R28 2.55495 0.00004 0.00056 -0.00181 -0.00125 2.55370 R29 2.73033 0.00020 0.00057 -0.00187 -0.00130 2.72903 R30 1.91248 0.00018 -0.00006 0.00001 -0.00005 1.91243 R31 2.88345 -0.00005 -0.00052 0.00000 -0.00052 2.88294 R32 2.06875 -0.00007 0.00015 0.00002 0.00018 2.06893 R33 2.06696 0.00008 0.00011 -0.00026 -0.00015 2.06681 R34 2.28303 -0.00019 -0.00013 0.00034 0.00021 2.28324 R35 2.55674 0.00070 0.00039 -0.00015 0.00024 2.55698 R36 1.84463 0.00011 0.00018 -0.00110 -0.00093 1.84370 A1 1.91590 0.00005 0.00025 -0.00156 -0.00132 1.91459 A2 1.92176 -0.00013 0.00002 -0.00035 -0.00032 1.92143 A3 1.89322 -0.00000 -0.00008 -0.00037 -0.00045 1.89276 A4 1.87304 -0.00049 0.00027 -0.00153 -0.00126 1.87178 A5 1.90555 -0.00020 -0.00023 0.00270 0.00247 1.90803 A6 1.98490 0.00009 -0.00008 -0.00088 -0.00097 1.98393 A7 2.00275 0.00083 0.00019 0.00111 0.00130 2.00405 A8 1.82044 -0.00007 0.00021 -0.00159 -0.00138 1.81906 A9 1.87891 -0.00012 -0.00034 -0.00001 -0.00035 1.87857 A10 2.17713 -0.00037 0.00002 -0.00101 -0.00099 2.17614 A11 1.97590 0.00067 -0.00004 0.00144 0.00141 1.97731 A12 2.12933 -0.00031 -0.00010 -0.00013 -0.00023 2.12910 A13 1.84693 -0.00012 0.00005 0.00007 0.00012 1.84705 A14 2.01955 0.00067 0.00028 -0.00334 -0.00306 2.01649 A15 1.86955 -0.00019 -0.00065 0.00154 0.00089 1.87044 A16 1.90368 -0.00016 -0.00010 0.00223 0.00213 1.90581 A17 1.88005 -0.00035 -0.00038 0.00084 0.00046 1.88052 A18 1.93287 -0.00014 0.00033 -0.00079 -0.00046 1.93242 A19 1.84934 0.00011 0.00050 -0.00018 0.00032 1.84965 A20 1.94885 -0.00025 -0.00097 0.00028 -0.00069 1.94817 A21 1.91484 -0.00013 -0.00090 -0.00020 -0.00110 1.91374 A22 1.94590 0.00014 0.00006 -0.00107 -0.00101 1.94489 A23 1.86213 0.00022 -0.00011 0.00037 0.00027 1.86240 A24 1.93033 0.00005 0.00120 -0.00055 0.00064 1.93097 A25 1.85760 -0.00002 0.00076 0.00129 0.00205 1.85965 A26 2.14142 -0.00005 -0.00117 0.00303 0.00186 2.14328 A27 2.01167 -0.00011 -0.00021 0.00603 0.00582 2.01749 A28 2.13001 0.00015 0.00138 -0.00901 -0.00764 2.12237 A29 2.12815 0.00051 0.00472 -0.02323 -0.01855 2.10960 A30 2.12571 0.00019 -0.00190 0.01111 0.00918 2.13489 A31 2.01524 -0.00067 -0.00311 0.01521 0.01207 2.02731 A32 1.86911 0.00029 -0.00130 0.00795 0.00667 1.87577 A33 1.97498 -0.00026 -0.00015 -0.00245 -0.00257 1.97241 A34 1.90217 0.00003 -0.00044 -0.00260 -0.00305 1.89912 A35 1.93328 -0.00023 -0.00253 0.00268 0.00016 1.93344 A36 1.89672 -0.00004 0.00235 -0.00129 0.00105 1.89777 A37 1.88623 0.00020 0.00214 -0.00431 -0.00219 1.88404 A38 2.13267 0.00060 -0.00076 -0.00022 -0.00097 2.13170 A39 1.99591 -0.00036 0.00104 -0.00178 -0.00073 1.99518 A40 2.15456 -0.00024 -0.00027 0.00198 0.00172 2.15628 A41 1.99269 -0.00041 -0.00028 -0.00440 -0.00468 1.98801 A42 1.89427 0.00020 0.00009 0.00490 0.00499 1.89926 A43 1.94140 0.00007 -0.00126 -0.00065 -0.00191 1.93949 A44 1.92075 0.00018 0.00123 -0.00582 -0.00458 1.91617 A45 1.83359 0.00006 0.00052 0.00288 0.00340 1.83699 A46 1.87770 -0.00009 -0.00030 0.00328 0.00298 1.88068 A47 1.64876 0.00035 0.00299 -0.00608 -0.00310 1.64566 A48 2.12195 0.00012 0.00036 0.00029 0.00058 2.12253 A49 2.06143 -0.00006 0.00009 0.00290 0.00291 2.06434 A50 2.06412 -0.00006 -0.00070 0.00336 0.00258 2.06670 A51 2.02184 -0.00010 -0.00118 0.00194 0.00075 2.02259 A52 1.93801 0.00004 0.00110 -0.00332 -0.00222 1.93579 A53 1.87495 -0.00001 -0.00051 0.00431 0.00380 1.87875 A54 1.87160 0.00005 0.00010 -0.00059 -0.00049 1.87110 A55 1.87483 0.00008 0.00113 -0.00234 -0.00121 1.87362 A56 1.87698 -0.00005 -0.00063 -0.00010 -0.00073 1.87626 A57 2.15427 -0.00030 -0.00029 0.00077 0.00048 2.15475 A58 1.97371 0.00011 -0.00016 0.00042 0.00026 1.97397 A59 2.15520 0.00019 0.00045 -0.00119 -0.00074 2.15447 A60 1.85396 -0.00016 -0.00010 -0.00076 -0.00085 1.85311 D1 -0.66440 0.00029 0.00200 -0.00820 -0.00620 -0.67060 D2 -2.84506 -0.00029 0.00174 -0.01027 -0.00853 -2.85359 D3 1.33954 -0.00006 0.00239 -0.01159 -0.00920 1.33034 D4 -2.74750 0.00033 0.00194 -0.00657 -0.00463 -2.75213 D5 1.35502 -0.00024 0.00167 -0.00863 -0.00696 1.34807 D6 -0.74356 -0.00001 0.00232 -0.00996 -0.00763 -0.75119 D7 0.30895 0.00010 -0.00067 0.02807 0.02741 0.33636 D8 -2.87554 -0.00011 -0.00321 0.03575 0.03255 -2.84300 D9 2.42975 0.00002 -0.00064 0.03112 0.03049 2.46023 D10 -0.75475 -0.00019 -0.00318 0.03880 0.03562 -0.71913 D11 -1.80222 0.00027 -0.00081 0.03066 0.02984 -1.77237 D12 1.29647 0.00005 -0.00335 0.03834 0.03498 1.33145 D13 -2.86241 0.00015 0.00192 0.01172 0.01364 -2.84877 D14 -0.76600 -0.00000 0.00113 0.01181 0.01294 -0.75306 D15 1.22822 -0.00005 0.00133 0.01349 0.01483 1.24305 D16 1.31782 0.00038 0.00161 0.01095 0.01256 1.33038 D17 -2.86895 0.00022 0.00082 0.01104 0.01186 -2.85709 D18 -0.87473 0.00018 0.00102 0.01272 0.01375 -0.86098 D19 -0.69991 0.00007 0.00146 0.01230 0.01376 -0.68615 D20 1.39650 -0.00008 0.00068 0.01239 0.01306 1.40956 D21 -2.89246 -0.00013 0.00088 0.01407 0.01495 -2.87751 D22 -3.10194 0.00013 0.00140 -0.00244 -0.00104 -3.10298 D23 -0.00192 -0.00008 -0.00106 0.00498 0.00392 0.00200 D24 2.88569 -0.00010 -0.00090 0.00903 0.00812 2.89381 D25 0.82493 -0.00014 0.00040 0.00852 0.00892 0.83385 D26 -1.22840 -0.00011 -0.00001 0.00771 0.00770 -1.22070 D27 0.79500 -0.00004 0.00003 0.00858 0.00861 0.80361 D28 -1.26576 -0.00007 0.00133 0.00807 0.00940 -1.25635 D29 2.96409 -0.00005 0.00092 0.00726 0.00818 2.97228 D30 -1.21994 0.00010 -0.00053 0.00874 0.00821 -1.21172 D31 3.00250 0.00007 0.00077 0.00823 0.00900 3.01150 D32 0.94916 0.00009 0.00036 0.00742 0.00779 0.95695 D33 -0.58380 -0.00010 -0.02490 0.00014 -0.02475 -0.60854 D34 2.57184 -0.00001 -0.02495 -0.00400 -0.02895 2.54289 D35 1.50827 -0.00027 -0.02661 0.00030 -0.02631 1.48196 D36 -1.61928 -0.00018 -0.02667 -0.00385 -0.03052 -1.64980 D37 -2.76160 -0.00014 -0.02516 0.00175 -0.02340 -2.78501 D38 0.39403 -0.00005 -0.02521 -0.00239 -0.02761 0.36642 D39 3.00667 -0.00009 -0.00327 0.02054 0.01728 3.02395 D40 0.05284 -0.00019 -0.00119 -0.00146 -0.00265 0.05019 D41 -0.12098 -0.00000 -0.00329 0.01633 0.01304 -0.10794 D42 -3.07481 -0.00010 -0.00121 -0.00567 -0.00688 -3.08169 D43 -2.81052 -0.00031 0.01923 -0.03706 -0.01782 -2.82834 D44 1.33734 -0.00007 0.02338 -0.04445 -0.02107 1.31627 D45 -0.76168 -0.00018 0.02107 -0.03560 -0.01455 -0.77622 D46 0.15444 -0.00014 0.01733 -0.01645 0.00089 0.15532 D47 -1.98089 0.00010 0.02149 -0.02385 -0.00236 -1.98325 D48 2.20328 -0.00001 0.01917 -0.01500 0.00416 2.20744 D49 -0.22077 -0.00006 -0.02102 0.01238 -0.00862 -0.22939 D50 2.91007 0.00021 -0.01627 0.01024 -0.00601 2.90406 D51 1.94037 -0.00033 -0.02355 0.01629 -0.00727 1.93310 D52 -1.21197 -0.00005 -0.01880 0.01415 -0.00466 -1.21663 D53 -2.27319 -0.00024 -0.02101 0.01181 -0.00920 -2.28239 D54 0.85766 0.00004 -0.01626 0.00967 -0.00660 0.85106 D55 -1.96056 -0.00032 0.03776 -0.12042 -0.08266 -2.04322 D56 0.18882 -0.00022 0.03923 -0.12732 -0.08809 0.10073 D57 2.25130 -0.00016 0.03818 -0.12065 -0.08247 2.16883 D58 2.22349 -0.00035 0.04129 -0.13089 -0.08959 2.13390 D59 -1.91031 -0.00025 0.04277 -0.13779 -0.09502 -2.00533 D60 0.15216 -0.00020 0.04172 -0.13112 -0.08939 0.06277 D61 0.14752 -0.00030 0.03862 -0.12823 -0.08962 0.05790 D62 2.29690 -0.00020 0.04009 -0.13513 -0.09504 2.20186 D63 -1.92381 -0.00014 0.03905 -0.12846 -0.08942 -2.01323 D64 2.96659 -0.00033 -0.00587 0.01900 0.01314 2.97973 D65 0.11381 -0.00031 -0.00489 -0.00749 -0.01239 0.10142 D66 -0.18591 -0.00004 -0.00105 0.01681 0.01577 -0.17014 D67 -3.03869 -0.00003 -0.00007 -0.00968 -0.00976 -3.04844 D68 0.97179 -0.00010 -0.03407 0.05800 0.02394 0.99572 D69 -1.16318 -0.00020 -0.03494 0.05916 0.02422 -1.13896 D70 3.10337 -0.00022 -0.03545 0.05656 0.02111 3.12448 D71 -1.72184 -0.00000 -0.02244 0.03143 0.00899 -1.71285 D72 2.42127 -0.00003 -0.02257 0.03347 0.01090 2.43216 D73 0.37334 0.00002 -0.02212 0.03286 0.01074 0.38408 D74 1.13052 -0.00002 -0.02328 0.05788 0.03460 1.16511 D75 -1.00956 -0.00004 -0.02342 0.05992 0.03650 -0.97306 D76 -3.05750 0.00001 -0.02296 0.05931 0.03635 -3.02115 D77 -2.99803 -0.00005 -0.00324 -0.00847 -0.01171 -3.00974 D78 0.14634 0.00000 -0.00343 -0.00947 -0.01290 0.13344 D79 -0.82327 -0.00004 -0.00255 -0.01195 -0.01449 -0.83776 D80 2.32110 0.00002 -0.00273 -0.01295 -0.01569 2.30541 D81 1.18992 -0.00003 -0.00267 -0.01350 -0.01617 1.17375 D82 -1.94890 0.00002 -0.00285 -0.01451 -0.01736 -1.96627 D83 3.12502 -0.00004 0.00067 0.00035 0.00102 3.12604 D84 -0.01379 0.00002 0.00048 -0.00066 -0.00018 -0.01397 Item Value Threshold Converged? Maximum Force 0.000826 0.002500 YES RMS Force 0.000224 0.001667 YES Maximum Displacement 0.234282 0.010000 NO RMS Displacement 0.046467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459466 0.000000 3 C 2.404104 1.526122 0.000000 4 O 2.706712 2.429066 1.211348 0.000000 5 O 3.610102 2.408662 1.355319 2.245817 0.000000 6 C 2.449709 1.542988 2.585934 3.649438 2.868910 7 C 3.831130 2.602066 3.318343 4.521187 2.990950 8 C 4.922292 3.923314 4.745948 5.925224 4.385833 9 O 5.014590 4.321017 5.392758 6.510750 5.285325 10 N 6.128390 5.007035 5.563134 6.748379 4.900598 11 C 7.341292 6.326641 6.968532 8.146150 6.332953 12 C 8.527724 7.375014 7.826039 9.000842 6.982739 13 O 8.561408 7.293995 7.526054 8.667894 6.525019 14 C 7.703426 6.875195 7.494945 8.599359 6.945323 15 S 8.171752 7.596069 8.473514 9.548843 8.165097 16 N 9.705876 8.606698 9.141306 10.324095 8.332946 17 C 10.970187 9.803046 10.213094 11.379313 9.289806 18 C 11.820626 10.697187 11.023667 12.151261 10.071103 19 O 12.969851 11.817132 12.083137 13.196948 11.077535 20 O 11.288414 10.258670 10.594427 11.692427 9.707799 21 H 1.017310 2.041039 2.436889 2.282895 3.778486 22 H 1.016592 2.045184 3.274614 3.633484 4.407640 23 H 2.159515 1.110162 2.096219 2.961546 2.742984 24 H 4.264636 3.229007 1.873640 2.264917 0.975803 25 H 2.531215 2.139412 3.475494 4.425721 3.932757 26 H 2.782795 2.166415 2.755536 3.680782 2.964296 27 H 4.023116 2.769360 3.599414 4.776534 3.348476 28 H 4.316059 2.958265 3.146318 4.330264 2.392420 29 H 6.386916 5.127234 5.436096 6.605427 4.563307 30 H 7.450202 6.514139 7.350411 8.542111 6.849232 31 H 7.041363 6.264744 6.785342 7.832094 6.268544 32 H 8.687588 7.817418 8.318265 9.406510 7.658730 33 H 9.799455 8.808436 9.472978 10.657820 8.778233 34 H 11.652437 10.496915 10.988805 12.172989 10.102258 35 H 10.858070 9.606030 9.888388 11.034296 8.873848 36 H 12.034924 11.029414 11.307952 12.373654 10.405254 37 H 7.029045 6.540524 7.563492 8.628771 7.414096 6 7 8 9 10 6 C 0.000000 7 C 1.533111 0.000000 8 C 2.529456 1.524785 0.000000 9 O 2.878266 2.424792 1.232371 0.000000 10 N 3.687195 2.443091 1.360617 2.264370 0.000000 11 C 4.923417 3.800062 2.440895 2.757346 1.445239 12 C 6.089162 4.783708 3.678713 4.218151 2.402250 13 O 6.156361 4.766662 3.996206 4.815517 2.655844 14 C 5.365149 4.590052 3.191883 3.167878 2.512326 15 S 6.064192 5.556425 4.070217 3.452255 3.861791 16 N 7.282366 6.013702 4.790760 5.094864 3.629207 17 C 8.536919 7.205436 6.097357 6.501648 4.851583 18 C 9.371294 8.140223 6.994295 7.358358 5.726959 19 O 10.520715 9.263718 8.164421 8.558739 6.875288 20 O 8.861843 7.780312 6.567197 6.839880 5.369928 21 H 3.325856 4.615491 5.824077 5.997605 6.977046 22 H 2.792169 4.083682 5.026032 4.929485 6.318547 23 H 2.156642 2.687165 4.063646 4.512096 5.108807 24 H 3.800201 3.929557 5.277045 6.209362 5.671918 25 H 1.094937 2.138363 2.634999 2.495061 3.962579 26 H 1.095781 2.177122 2.863942 3.182824 3.853086 27 H 2.167064 1.100491 2.121522 2.878227 2.953073 28 H 2.184390 1.093543 2.167056 3.279054 2.539302 29 H 3.992814 2.613900 2.086769 3.182203 1.013957 30 H 5.134562 4.057173 2.635333 2.596559 2.076367 31 H 4.762744 4.185830 2.970641 3.039803 2.503809 32 H 6.330784 5.496664 4.167787 4.251052 3.273564 33 H 7.414842 6.263808 4.898756 4.953731 3.912575 34 H 9.249594 7.897338 6.768664 7.082755 5.603043 35 H 8.445010 7.039565 6.119217 6.711870 4.817151 36 H 9.628908 8.601524 7.408426 7.668593 6.225650 37 H 5.045502 4.688828 3.266295 2.363765 3.496062 11 12 13 14 15 11 C 0.000000 12 C 1.533374 0.000000 13 O 2.419891 1.226372 0.000000 14 C 1.566299 2.551187 3.437466 0.000000 15 S 2.859306 3.951860 5.040539 1.840220 0.000000 16 N 2.435902 1.363871 2.283136 3.074504 4.019729 17 C 3.798945 2.451630 2.812690 4.334631 5.303161 18 C 4.626894 3.415444 3.714323 4.688125 5.618859 19 O 5.818725 4.544635 4.688160 5.878685 6.766891 20 O 4.233342 3.358275 3.821465 3.869377 4.772596 21 H 8.243584 9.367406 9.315091 8.637249 9.167826 22 H 7.439679 8.686974 8.826216 7.843662 8.122382 23 H 6.429030 7.384024 7.271235 7.199723 7.921545 24 H 7.087781 7.625565 7.057295 7.660074 8.963326 25 H 4.993222 6.310598 6.573349 5.357963 5.722530 26 H 5.021616 6.199716 6.260388 5.174116 5.927471 27 H 4.220768 5.081108 5.041670 5.254956 6.121969 28 H 3.983572 4.697037 4.416882 4.781471 6.036316 29 H 2.099710 2.423262 2.176263 3.198611 4.743830 30 H 1.095947 2.152162 3.162814 2.170786 2.726912 31 H 2.178772 3.229889 3.839566 1.091305 2.436624 32 H 2.210025 2.539461 3.370211 1.093693 2.375175 33 H 2.528445 2.047463 3.163622 2.858482 3.346973 34 H 4.506657 3.270959 3.700211 5.113701 5.821072 35 H 4.043119 2.528522 2.385338 4.787627 6.003103 36 H 5.129011 4.298655 4.670294 4.601354 5.419265 37 H 2.898802 4.300928 5.305360 2.363173 1.351362 16 17 18 19 20 16 N 0.000000 17 C 1.444141 0.000000 18 C 2.517269 1.525584 0.000000 19 O 3.642186 2.412410 1.208238 0.000000 20 O 2.692832 2.403758 1.353096 2.256684 0.000000 21 H 10.579639 11.806975 12.663422 13.794476 12.152589 22 H 9.789231 11.098788 12.014673 13.182285 11.510570 23 H 8.585806 9.749837 10.769940 11.871540 10.461742 24 H 8.987432 9.857308 10.576084 11.531639 10.221107 25 H 7.382653 8.720917 9.581133 10.762169 9.043758 26 H 7.404585 8.639652 9.312193 10.455071 8.672874 27 H 6.242880 7.399859 8.489957 9.589198 8.282225 28 H 6.020195 7.071987 7.940336 9.007970 7.612834 29 H 3.771558 4.777075 5.662068 6.735409 5.432569 30 H 2.628473 4.056439 5.043619 6.220956 4.767771 31 H 4.000864 5.193025 5.462209 6.622120 4.557181 32 H 2.775323 3.788729 3.838883 4.989928 2.868122 33 H 1.012016 2.121448 2.903242 4.021476 2.838109 34 H 2.100695 1.094828 2.124671 2.650888 3.170762 35 H 2.058944 1.093709 2.125743 2.762566 3.052346 36 H 3.663684 3.228047 1.875707 2.291884 0.975646 37 H 4.638271 6.041233 6.597518 7.783043 5.866625 21 22 23 24 25 21 H 0.000000 22 H 1.650116 0.000000 23 H 2.557565 2.368238 0.000000 24 H 4.246793 5.132748 3.558803 0.000000 25 H 3.529866 2.491246 2.590249 4.861967 0.000000 26 H 3.600575 3.322277 3.052838 3.763510 1.749324 27 H 4.733508 4.106247 2.395196 4.277767 2.548876 28 H 4.958437 4.763658 3.090400 3.219341 3.058289 29 H 7.142714 6.681139 5.171460 5.232653 4.490004 30 H 8.384697 7.398919 6.507582 7.676162 5.001233 31 H 7.948042 7.281185 6.729143 6.944313 4.849255 32 H 9.597840 8.878284 8.150008 8.297284 6.400468 33 H 10.720177 9.810103 8.822934 9.490055 7.374117 34 H 12.500322 11.707085 10.364088 10.702216 9.359209 35 H 11.635748 11.045690 9.505905 9.373374 8.748800 36 H 12.890343 12.291464 11.284806 10.871795 9.828785 37 H 8.039454 6.893321 6.838345 8.277192 4.556739 26 27 28 29 30 26 H 0.000000 27 H 3.078802 0.000000 28 H 2.503785 1.758557 0.000000 29 H 4.154847 3.049055 2.299619 0.000000 30 H 5.394903 4.272396 4.473294 2.840757 0.000000 31 H 4.391416 5.026205 4.306877 3.134028 2.917994 32 H 6.075297 6.162802 5.540147 3.733736 2.884485 33 H 7.524548 6.514611 6.422305 4.288219 2.445792 34 H 9.436618 7.978615 7.844148 5.583848 4.527775 35 H 8.575691 7.187515 6.770016 4.518730 4.427364 36 H 9.364156 9.155752 8.393316 6.266003 5.692904 37 H 5.028334 5.194163 5.356173 4.490086 2.562104 31 32 33 34 35 31 H 0.000000 32 H 1.764953 0.000000 33 H 3.911563 2.605917 0.000000 34 H 6.054992 4.635405 2.485896 0.000000 35 H 5.508940 4.313352 2.969095 1.764952 0.000000 36 H 5.189085 3.536312 3.762739 3.896281 3.803698 37 H 2.655498 3.277382 4.077129 6.537267 6.610933 36 37 36 H 0.000000 37 H 6.589629 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.041710 1.017581 -0.116851 2 6 0 -5.040856 -0.014826 -0.366788 3 6 0 -5.441675 -1.240548 0.449300 4 8 0 -6.552104 -1.442904 0.889032 5 8 0 -4.433316 -2.132221 0.607473 6 6 0 -3.638918 0.545409 -0.048171 7 6 0 -2.462391 -0.250311 -0.625269 8 6 0 -1.162656 0.544627 -0.564192 9 8 0 -1.119798 1.766800 -0.716492 10 7 0 -0.036815 -0.185918 -0.340443 11 6 0 1.270185 0.427582 -0.404346 12 6 0 2.299905 -0.697784 -0.560758 13 8 0 2.011751 -1.875733 -0.378025 14 6 0 1.595323 1.307888 0.849703 15 16 0 1.841185 3.090745 0.465799 16 7 0 3.543732 -0.274077 -0.926153 17 6 0 4.678008 -1.167922 -0.926935 18 6 0 5.580109 -1.100321 0.301500 19 8 0 6.633070 -1.686551 0.387781 20 8 0 5.079339 -0.318091 1.285479 21 1 0 -6.964416 0.593355 -0.057150 22 1 0 -6.046054 1.691308 -0.878121 23 1 0 -5.027472 -0.377981 -1.415787 24 1 0 -4.814184 -2.878837 1.107169 25 1 0 -3.593172 1.557402 -0.463701 26 1 0 -3.534637 0.659777 1.036624 27 1 0 -2.649484 -0.469655 -1.687327 28 1 0 -2.348021 -1.215126 -0.123385 29 1 0 -0.052794 -1.196883 -0.264274 30 1 0 1.315357 1.071609 -1.289947 31 1 0 0.790396 1.194326 1.577813 32 1 0 2.524954 0.985557 1.327251 33 1 0 3.715557 0.722011 -0.975749 34 1 0 5.310947 -0.995354 -1.803438 35 1 0 4.294600 -2.190015 -0.994193 36 1 0 5.722086 -0.358392 2.018375 37 1 0 0.627175 3.238703 -0.109063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5976876 0.0996496 0.0896704 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1683.5639538251 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13040597 A.U. after 12 cycles Convg = 0.5828D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002592871 RMS 0.000399640 Step number 29 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 3.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00178 0.00263 0.00419 0.00502 Eigenvalues --- 0.00755 0.00873 0.01191 0.01453 0.01515 Eigenvalues --- 0.01656 0.01815 0.02260 0.02531 0.02832 Eigenvalues --- 0.03095 0.03481 0.03496 0.03961 0.03980 Eigenvalues --- 0.04069 0.04200 0.04252 0.04272 0.04712 Eigenvalues --- 0.04743 0.04949 0.05133 0.05441 0.05501 Eigenvalues --- 0.05662 0.05740 0.06106 0.07011 0.07126 Eigenvalues --- 0.07497 0.08851 0.09649 0.10813 0.11869 Eigenvalues --- 0.12747 0.12938 0.13953 0.14208 0.15699 Eigenvalues --- 0.15998 0.16016 0.16041 0.16186 0.16459 Eigenvalues --- 0.16981 0.18287 0.18899 0.19566 0.19785 Eigenvalues --- 0.21682 0.21980 0.22241 0.22851 0.23931 Eigenvalues --- 0.24367 0.24513 0.25054 0.25239 0.25451 Eigenvalues --- 0.25563 0.26358 0.26402 0.26987 0.27398 Eigenvalues --- 0.27719 0.30809 0.33521 0.34180 0.34207 Eigenvalues --- 0.34275 0.34313 0.34320 0.34376 0.34501 Eigenvalues --- 0.34629 0.34669 0.35149 0.36179 0.36513 Eigenvalues --- 0.38281 0.38923 0.39626 0.43899 0.43906 Eigenvalues --- 0.46027 0.47036 0.58599 0.60781 0.62934 Eigenvalues --- 0.65425 0.68047 0.74681 0.76648 0.91522 Eigenvalues --- 0.92464 0.93047 0.94063 1.00349 2.08578 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09172 -0.09172 Cosine: 0.999 > 0.970 Length: 1.049 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.07202181 RMS(Int)= 0.00252548 Iteration 2 RMS(Cart)= 0.00362039 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00001752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75799 0.00011 -0.00002 0.00046 0.00044 2.75843 R2 1.92244 0.00008 0.00001 0.00008 0.00010 1.92253 R3 1.92108 0.00000 0.00000 0.00012 0.00012 1.92120 R4 2.88395 0.00017 -0.00001 0.00003 0.00001 2.88397 R5 2.91583 0.00030 -0.00001 -0.00132 -0.00132 2.91450 R6 2.09790 0.00017 0.00004 0.00032 0.00036 2.09826 R7 2.28912 -0.00001 -0.00001 -0.00013 -0.00014 2.28898 R8 2.56118 0.00002 0.00005 0.00069 0.00073 2.56192 R9 1.84400 0.00050 -0.00007 -0.00090 -0.00097 1.84303 R10 2.89716 -0.00006 0.00010 0.00062 0.00072 2.89788 R11 2.06913 -0.00006 0.00000 -0.00000 -0.00000 2.06913 R12 2.07073 0.00008 -0.00002 -0.00022 -0.00024 2.07048 R13 2.88143 0.00043 -0.00029 -0.00285 -0.00314 2.87828 R14 2.07963 0.00013 -0.00002 0.00009 0.00007 2.07969 R15 2.06650 -0.00032 0.00001 0.00034 0.00036 2.06686 R16 2.32884 -0.00057 0.00013 0.00134 0.00147 2.33032 R17 2.57119 0.00059 -0.00005 -0.00085 -0.00091 2.57029 R18 2.73111 0.00075 -0.00023 -0.00331 -0.00354 2.72757 R19 1.91610 0.00006 -0.00012 -0.00111 -0.00123 1.91487 R20 2.89766 0.00056 -0.00047 -0.00514 -0.00560 2.89206 R21 2.95988 -0.00024 0.00011 0.00550 0.00561 2.96549 R22 2.07104 0.00004 -0.00005 -0.00063 -0.00069 2.07035 R23 2.31751 0.00003 0.00004 0.00031 0.00035 2.31786 R24 2.57734 0.00028 -0.00018 -0.00166 -0.00184 2.57551 R25 3.47751 -0.00091 0.00009 0.00091 0.00099 3.47851 R26 2.06227 0.00006 -0.00009 -0.00119 -0.00128 2.06099 R27 2.06678 0.00011 -0.00003 -0.00051 -0.00053 2.06625 R28 2.55370 0.00019 -0.00011 -0.00167 -0.00178 2.55192 R29 2.72903 0.00036 -0.00012 -0.00181 -0.00193 2.72710 R30 1.91243 0.00040 -0.00000 0.00009 0.00008 1.91251 R31 2.88294 0.00017 -0.00005 -0.00003 -0.00008 2.88286 R32 2.06893 -0.00009 0.00002 -0.00005 -0.00003 2.06889 R33 2.06681 0.00008 -0.00001 -0.00025 -0.00026 2.06655 R34 2.28324 -0.00020 0.00002 0.00025 0.00027 2.28350 R35 2.55698 0.00054 0.00002 0.00018 0.00021 2.55719 R36 1.84370 0.00055 -0.00009 -0.00112 -0.00121 1.84250 A1 1.91459 0.00009 -0.00012 -0.00077 -0.00089 1.91370 A2 1.92143 -0.00014 -0.00003 0.00027 0.00024 1.92168 A3 1.89276 -0.00002 -0.00004 -0.00031 -0.00036 1.89241 A4 1.87178 -0.00043 -0.00012 0.00079 0.00067 1.87245 A5 1.90803 -0.00029 0.00023 0.00253 0.00275 1.91078 A6 1.98393 0.00010 -0.00009 -0.00093 -0.00101 1.98292 A7 2.00405 0.00080 0.00012 -0.00030 -0.00019 2.00386 A8 1.81906 -0.00005 -0.00013 -0.00093 -0.00105 1.81801 A9 1.87857 -0.00009 -0.00003 -0.00138 -0.00142 1.87715 A10 2.17614 -0.00045 -0.00009 -0.00030 -0.00039 2.17575 A11 1.97731 0.00066 0.00013 0.00087 0.00100 1.97831 A12 2.12910 -0.00022 -0.00002 -0.00049 -0.00051 2.12859 A13 1.84705 -0.00013 0.00001 0.00042 0.00043 1.84748 A14 2.01649 0.00093 -0.00028 -0.00299 -0.00327 2.01321 A15 1.87044 -0.00023 0.00008 0.00123 0.00131 1.87175 A16 1.90581 -0.00031 0.00020 0.00113 0.00132 1.90714 A17 1.88052 -0.00047 0.00004 0.00075 0.00080 1.88131 A18 1.93242 -0.00017 -0.00004 -0.00010 -0.00014 1.93228 A19 1.84965 0.00019 0.00003 0.00027 0.00030 1.84995 A20 1.94817 -0.00034 -0.00006 0.00023 0.00016 1.94833 A21 1.91374 -0.00014 -0.00010 -0.00037 -0.00047 1.91327 A22 1.94489 0.00022 -0.00009 -0.00040 -0.00049 1.94440 A23 1.86240 0.00026 0.00002 0.00006 0.00008 1.86248 A24 1.93097 0.00009 0.00006 -0.00026 -0.00020 1.93077 A25 1.85965 -0.00008 0.00019 0.00079 0.00097 1.86062 A26 2.14328 -0.00061 0.00017 0.00159 0.00176 2.14504 A27 2.01749 -0.00072 0.00053 0.00585 0.00638 2.02387 A28 2.12237 0.00133 -0.00070 -0.00741 -0.00811 2.11425 A29 2.10960 0.00259 -0.00170 -0.01969 -0.02149 2.08812 A30 2.13489 -0.00062 0.00084 0.00990 0.01065 2.14554 A31 2.02731 -0.00194 0.00111 0.01320 0.01421 2.04152 A32 1.87577 -0.00004 0.00061 0.00571 0.00632 1.88209 A33 1.97241 0.00028 -0.00024 -0.00268 -0.00295 1.96946 A34 1.89912 0.00003 -0.00028 -0.00197 -0.00226 1.89686 A35 1.93344 -0.00055 0.00001 0.00457 0.00458 1.93803 A36 1.89777 0.00013 0.00010 -0.00229 -0.00218 1.89558 A37 1.88404 0.00015 -0.00020 -0.00347 -0.00368 1.88036 A38 2.13170 0.00108 -0.00009 0.00020 0.00011 2.13180 A39 1.99518 -0.00072 -0.00007 -0.00165 -0.00172 1.99346 A40 2.15628 -0.00036 0.00016 0.00146 0.00162 2.15790 A41 1.98801 0.00007 -0.00043 -0.00267 -0.00310 1.98491 A42 1.89926 -0.00010 0.00046 0.00235 0.00279 1.90205 A43 1.93949 0.00025 -0.00018 0.00189 0.00171 1.94120 A44 1.91617 0.00024 -0.00042 -0.00488 -0.00530 1.91088 A45 1.83699 -0.00044 0.00031 0.00160 0.00192 1.83891 A46 1.88068 -0.00003 0.00027 0.00180 0.00207 1.88275 A47 1.64566 0.00068 -0.00028 -0.00282 -0.00311 1.64255 A48 2.12253 0.00025 0.00005 0.00048 0.00044 2.12297 A49 2.06434 -0.00030 0.00027 0.00158 0.00176 2.06609 A50 2.06670 0.00000 0.00024 0.00283 0.00297 2.06967 A51 2.02259 -0.00016 0.00007 0.00220 0.00227 2.02485 A52 1.93579 0.00015 -0.00020 -0.00320 -0.00341 1.93239 A53 1.87875 -0.00019 0.00035 0.00348 0.00383 1.88258 A54 1.87110 0.00005 -0.00004 -0.00061 -0.00065 1.87045 A55 1.87362 0.00018 -0.00011 -0.00220 -0.00232 1.87130 A56 1.87626 -0.00002 -0.00007 0.00024 0.00017 1.87643 A57 2.15475 -0.00047 0.00004 0.00058 0.00062 2.15537 A58 1.97397 0.00012 0.00002 0.00019 0.00022 1.97418 A59 2.15447 0.00035 -0.00007 -0.00077 -0.00084 2.15363 A60 1.85311 -0.00012 -0.00008 -0.00103 -0.00111 1.85200 D1 -0.67060 0.00025 -0.00057 -0.00851 -0.00908 -0.67968 D2 -2.85359 -0.00028 -0.00078 -0.01023 -0.01101 -2.86460 D3 1.33034 -0.00003 -0.00084 -0.00965 -0.01049 1.31985 D4 -2.75213 0.00030 -0.00042 -0.00781 -0.00824 -2.76037 D5 1.34807 -0.00023 -0.00064 -0.00953 -0.01017 1.33789 D6 -0.75119 0.00002 -0.00070 -0.00895 -0.00965 -0.76084 D7 0.33636 0.00024 0.00251 0.02853 0.03104 0.36740 D8 -2.84300 -0.00020 0.00299 0.03111 0.03410 -2.80890 D9 2.46023 0.00007 0.00280 0.03215 0.03494 2.49517 D10 -0.71913 -0.00037 0.00327 0.03473 0.03800 -0.68113 D11 -1.77237 0.00035 0.00274 0.02969 0.03243 -1.73995 D12 1.33145 -0.00009 0.00321 0.03228 0.03548 1.36694 D13 -2.84877 0.00017 0.00125 0.01420 0.01545 -2.83332 D14 -0.75306 -0.00000 0.00119 0.01416 0.01535 -0.73771 D15 1.24305 -0.00006 0.00136 0.01569 0.01705 1.26010 D16 1.33038 0.00040 0.00115 0.01150 0.01265 1.34304 D17 -2.85709 0.00022 0.00109 0.01147 0.01256 -2.84454 D18 -0.86098 0.00017 0.00126 0.01299 0.01425 -0.84673 D19 -0.68615 0.00006 0.00126 0.01375 0.01501 -0.67114 D20 1.40956 -0.00011 0.00120 0.01371 0.01491 1.42447 D21 -2.87751 -0.00017 0.00137 0.01523 0.01661 -2.86091 D22 -3.10298 0.00022 -0.00010 -0.00030 -0.00039 -3.10338 D23 0.00200 -0.00021 0.00036 0.00221 0.00257 0.00457 D24 2.89381 -0.00011 0.00075 0.00777 0.00851 2.90232 D25 0.83385 -0.00013 0.00082 0.00779 0.00861 0.84246 D26 -1.22070 -0.00008 0.00071 0.00730 0.00800 -1.21270 D27 0.80361 -0.00007 0.00079 0.00756 0.00835 0.81195 D28 -1.25635 -0.00009 0.00086 0.00758 0.00844 -1.24791 D29 2.97228 -0.00004 0.00075 0.00709 0.00784 2.98011 D30 -1.21172 0.00006 0.00075 0.00685 0.00761 -1.20412 D31 3.01150 0.00005 0.00083 0.00688 0.00770 3.01920 D32 0.95695 0.00009 0.00071 0.00638 0.00710 0.96404 D33 -0.60854 -0.00012 -0.00227 0.00782 0.00555 -0.60299 D34 2.54289 0.00013 -0.00266 0.00497 0.00231 2.54520 D35 1.48196 -0.00033 -0.00241 0.00753 0.00512 1.48708 D36 -1.64980 -0.00008 -0.00280 0.00469 0.00188 -1.64791 D37 -2.78501 -0.00023 -0.00215 0.00836 0.00622 -2.77879 D38 0.36642 0.00003 -0.00253 0.00552 0.00298 0.36940 D39 3.02395 -0.00023 0.00158 0.01993 0.02151 3.04545 D40 0.05019 -0.00026 -0.00024 -0.00616 -0.00641 0.04378 D41 -0.10794 0.00004 0.00120 0.01707 0.01827 -0.08967 D42 -3.08169 -0.00000 -0.00063 -0.00902 -0.00964 -3.09134 D43 -2.82834 -0.00033 -0.00163 -0.04716 -0.04880 -2.87714 D44 1.31627 0.00021 -0.00193 -0.05522 -0.05715 1.25912 D45 -0.77622 -0.00019 -0.00133 -0.04779 -0.04913 -0.82535 D46 0.15532 -0.00021 0.00008 -0.02268 -0.02259 0.13273 D47 -1.98325 0.00033 -0.00022 -0.03074 -0.03095 -2.01420 D48 2.20744 -0.00006 0.00038 -0.02330 -0.02292 2.18452 D49 -0.22939 -0.00007 -0.00079 0.01647 0.01567 -0.21372 D50 2.90406 0.00035 -0.00055 0.01803 0.01747 2.92153 D51 1.93310 -0.00010 -0.00067 0.01985 0.01920 1.95230 D52 -1.21663 0.00033 -0.00043 0.02141 0.02099 -1.19564 D53 -2.28239 -0.00015 -0.00084 0.01690 0.01606 -2.26633 D54 0.85106 0.00027 -0.00060 0.01846 0.01785 0.86891 D55 -2.04322 -0.00072 -0.00758 -0.12054 -0.12813 -2.17135 D56 0.10073 -0.00043 -0.00808 -0.12694 -0.13503 -0.03430 D57 2.16883 -0.00038 -0.00756 -0.12214 -0.12970 2.03913 D58 2.13390 -0.00046 -0.00822 -0.12932 -0.13753 1.99637 D59 -2.00533 -0.00017 -0.00871 -0.13572 -0.14444 -2.14977 D60 0.06277 -0.00013 -0.00820 -0.13092 -0.13911 -0.07634 D61 0.05790 -0.00040 -0.00822 -0.12706 -0.13527 -0.07737 D62 2.20186 -0.00011 -0.00872 -0.13346 -0.14217 2.05968 D63 -2.01323 -0.00006 -0.00820 -0.12865 -0.13685 -2.15007 D64 2.97973 -0.00055 0.00120 0.01476 0.01596 2.99569 D65 0.10142 -0.00033 -0.00114 -0.00699 -0.00813 0.09330 D66 -0.17014 -0.00011 0.00145 0.01633 0.01778 -0.15236 D67 -3.04844 0.00011 -0.00089 -0.00542 -0.00631 -3.05475 D68 0.99572 -0.00000 0.00220 0.06996 0.07217 1.06789 D69 -1.13896 -0.00011 0.00222 0.07246 0.07467 -1.06429 D70 3.12448 0.00004 0.00194 0.07183 0.07377 -3.08494 D71 -1.71285 0.00016 0.00082 0.03505 0.03586 -1.67698 D72 2.43216 0.00009 0.00100 0.03682 0.03781 2.46997 D73 0.38408 0.00015 0.00099 0.03624 0.03722 0.42130 D74 1.16511 -0.00010 0.00317 0.05665 0.05982 1.22493 D75 -0.97306 -0.00017 0.00335 0.05841 0.06177 -0.91129 D76 -3.02115 -0.00011 0.00333 0.05784 0.06118 -2.95997 D77 -3.00974 -0.00014 -0.00107 -0.00563 -0.00670 -3.01644 D78 0.13344 -0.00006 -0.00118 -0.00637 -0.00755 0.12588 D79 -0.83776 -0.00002 -0.00133 -0.00878 -0.01011 -0.84787 D80 2.30541 0.00007 -0.00144 -0.00952 -0.01096 2.29445 D81 1.17375 0.00008 -0.00148 -0.00988 -0.01136 1.16238 D82 -1.96627 0.00016 -0.00159 -0.01062 -0.01221 -1.97848 D83 3.12604 -0.00004 0.00009 -0.00013 -0.00004 3.12600 D84 -0.01397 0.00004 -0.00002 -0.00087 -0.00089 -0.01486 Item Value Threshold Converged? Maximum Force 0.002593 0.002500 NO RMS Force 0.000400 0.001667 YES Maximum Displacement 0.341640 0.010000 NO RMS Displacement 0.072387 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459697 0.000000 3 C 2.404887 1.526130 0.000000 4 O 2.712724 2.428765 1.211275 0.000000 5 O 3.606500 2.409772 1.355707 2.245784 0.000000 6 C 2.451702 1.542289 2.585197 3.656705 2.854717 7 C 3.828985 2.599105 3.321739 4.526319 2.994723 8 C 4.922314 3.920857 4.744312 5.929467 4.373851 9 O 5.017491 4.323118 5.391858 6.516863 5.270542 10 N 6.131649 5.006887 5.566062 6.757711 4.893492 11 C 7.322028 6.310356 6.958337 8.142520 6.316681 12 C 8.534752 7.389220 7.847839 9.027076 7.003028 13 O 8.593739 7.331750 7.573001 8.719042 6.571806 14 C 7.626152 6.806951 7.438068 8.553280 6.881961 15 S 8.259437 7.677972 8.557841 9.649187 8.223746 16 N 9.703663 8.616431 9.159176 10.345466 8.351988 17 C 10.978594 9.824621 10.245432 11.415473 9.325538 18 C 11.786442 10.673910 11.002043 12.133592 10.044321 19 O 12.939069 11.798045 12.065903 13.183303 11.055944 20 O 11.213774 10.192523 10.521567 11.623680 9.621885 21 H 1.017360 2.040669 2.440369 2.289171 3.781843 22 H 1.016657 2.045602 3.276712 3.638124 4.408566 23 H 2.159171 1.110351 2.095535 2.948996 2.760181 24 H 4.262174 3.229555 1.873896 2.265041 0.975289 25 H 2.529235 2.139791 3.474091 4.430516 3.921572 26 H 2.794361 2.166679 2.750293 3.695147 2.923824 27 H 4.015213 2.768499 3.611275 4.780808 3.382392 28 H 4.313871 2.950956 3.145996 4.333242 2.390699 29 H 6.402542 5.139613 5.453641 6.627682 4.574698 30 H 7.435107 6.501813 7.343240 8.539222 6.839076 31 H 6.874139 6.121727 6.683233 7.745444 6.181756 32 H 8.547006 7.684952 8.177873 9.271936 7.504303 33 H 9.775364 8.798020 9.470725 10.659198 8.777220 34 H 11.677924 10.540601 11.046684 12.233611 10.168653 35 H 10.897453 9.656131 9.955514 11.106539 8.947998 36 H 11.940994 10.943674 11.210514 12.279422 10.291389 37 H 7.181015 6.696001 7.730294 8.809308 7.563233 6 7 8 9 10 6 C 0.000000 7 C 1.533489 0.000000 8 C 2.528537 1.523122 0.000000 9 O 2.877632 2.425093 1.233150 0.000000 10 N 3.689834 2.446129 1.360138 2.259478 0.000000 11 C 4.904266 3.792169 2.423853 2.720864 1.443365 12 C 6.093208 4.804657 3.677734 4.193527 2.403876 13 O 6.181958 4.805894 4.005991 4.804905 2.658663 14 C 5.293556 4.545732 3.141205 3.074625 2.510862 15 S 6.147826 5.631690 4.141908 3.510365 3.921836 16 N 7.278110 6.031919 4.785885 5.061242 3.629718 17 C 8.540763 7.232164 6.095207 6.469656 4.851863 18 C 9.336139 8.132182 6.969176 7.309611 5.709526 19 O 10.488277 9.258990 8.140778 8.511243 6.857965 20 O 8.790760 7.739899 6.522544 6.777146 5.339988 21 H 3.328117 4.612767 5.823324 6.000133 6.979947 22 H 2.789854 4.073911 5.020109 4.929319 6.313942 23 H 2.155099 2.676376 4.058024 4.518386 5.101445 24 H 3.789809 3.934732 5.267267 6.195797 5.667576 25 H 1.094935 2.139288 2.638701 2.500403 3.967445 26 H 1.095653 2.177260 2.859555 3.174316 3.853638 27 H 2.167078 1.100527 2.120169 2.880583 2.955370 28 H 2.184517 1.093733 2.165589 3.278530 2.545086 29 H 4.007687 2.629854 2.091705 3.182157 1.013306 30 H 5.121402 4.049359 2.626041 2.576048 2.072837 31 H 4.609496 4.085330 2.850597 2.829133 2.502505 32 H 6.197136 5.401341 4.081842 4.148151 3.226417 33 H 7.392851 6.266519 4.884497 4.908090 3.911577 34 H 9.268640 7.942389 6.776958 7.055185 5.611719 35 H 8.476948 7.087250 6.132494 6.696003 4.828676 36 H 9.541423 8.547523 7.355653 7.600521 6.189746 37 H 5.207307 4.840213 3.414086 2.493018 3.623696 11 12 13 14 15 11 C 0.000000 12 C 1.530410 0.000000 13 O 2.417439 1.226557 0.000000 14 C 1.569268 2.555244 3.449513 0.000000 15 S 2.859296 3.878613 4.990822 1.840746 0.000000 16 N 2.431216 1.362900 2.283416 3.064927 3.870295 17 C 3.794794 2.450193 2.812176 4.334731 5.139798 18 C 4.621524 3.399396 3.678623 4.696462 5.473331 19 O 5.813345 4.530002 4.653986 5.888449 6.614973 20 O 4.228256 3.333788 3.766500 3.882814 4.664853 21 H 8.226113 9.378743 9.352776 8.564254 9.257149 22 H 7.412086 8.686347 8.850396 7.755800 8.198092 23 H 6.413510 7.404841 7.313101 7.136460 7.994876 24 H 7.075788 7.649611 7.107931 7.605602 9.025416 25 H 4.971528 6.309799 6.593732 5.275028 5.803289 26 H 4.995055 6.186406 6.268187 5.095138 6.017352 27 H 4.219237 5.120721 5.101378 5.216821 6.182101 28 H 3.985923 4.727787 4.465748 4.761130 6.118267 29 H 2.106354 2.440217 2.195194 3.215338 4.795463 30 H 1.095583 2.147684 3.154788 2.170350 2.722385 31 H 2.182962 3.291484 3.936055 1.090626 2.432511 32 H 2.213684 2.549266 3.351736 1.093411 2.377026 33 H 2.524952 2.047665 3.164619 2.842937 3.165866 34 H 4.500108 3.276276 3.718605 5.093256 5.610615 35 H 4.047600 2.538289 2.402866 4.813090 5.877944 36 H 5.123458 4.271696 4.607531 4.618586 5.325943 37 H 2.934728 4.284125 5.327203 2.359748 1.350419 16 17 18 19 20 16 N 0.000000 17 C 1.443120 0.000000 18 C 2.518160 1.525542 0.000000 19 O 3.643274 2.412888 1.208378 0.000000 20 O 2.694950 2.403981 1.353205 2.256396 0.000000 21 H 10.582921 11.822798 12.633866 13.768956 12.079291 22 H 9.780147 11.099743 11.978407 13.149784 11.438228 23 H 8.608942 9.786358 10.763671 11.870888 10.413179 24 H 9.010568 9.898627 10.551118 11.511814 10.133459 25 H 7.371727 8.716392 9.543904 10.727359 8.976294 26 H 7.377836 8.618591 9.248601 10.392418 8.572181 27 H 6.285354 7.454352 8.511543 9.616191 8.270464 28 H 6.049284 7.110988 7.939381 9.010078 7.575410 29 H 3.787719 4.794123 5.652507 6.725716 5.404063 30 H 2.627846 4.051383 5.052173 6.228002 4.789143 31 H 4.038487 5.262703 5.549791 6.717185 4.644387 32 H 2.823567 3.840586 3.889836 5.039538 2.913875 33 H 1.012059 2.122356 2.929987 4.045163 2.881808 34 H 2.097394 1.094810 2.124130 2.653855 3.167194 35 H 2.060754 1.093569 2.123867 2.757020 3.055723 36 H 3.665165 3.227135 1.874594 2.290049 0.975008 37 H 4.538680 5.932312 6.501125 7.679349 5.797778 21 22 23 24 25 21 H 0.000000 22 H 1.649999 0.000000 23 H 2.552600 2.370586 0.000000 24 H 4.251280 5.134389 3.570223 0.000000 25 H 3.527853 2.485945 2.595967 4.852537 0.000000 26 H 3.613753 3.330112 3.050676 3.731208 1.749418 27 H 4.724515 4.088067 2.387122 4.308959 2.546100 28 H 4.955494 4.753853 3.068952 3.221122 3.059383 29 H 7.158427 6.687864 5.173684 5.246287 4.505090 30 H 8.369685 7.375282 6.494837 7.668813 4.987475 31 H 7.793305 7.088748 6.590022 6.881981 4.656537 32 H 9.457144 8.742089 8.036596 8.143562 6.273104 33 H 10.700770 9.778569 8.826395 9.493422 7.344346 34 H 12.535756 11.724412 10.428957 10.775484 9.366182 35 H 11.683799 11.073284 9.563564 9.456104 8.769418 36 H 12.796106 12.202669 11.218172 10.753415 9.747766 37 H 8.193147 7.022055 6.979223 8.431753 4.704020 26 27 28 29 30 26 H 0.000000 27 H 3.079019 0.000000 28 H 2.506038 1.759376 0.000000 29 H 4.167002 3.065693 2.319281 0.000000 30 H 5.377798 4.265368 4.471934 2.837645 0.000000 31 H 4.241898 4.925905 4.270008 3.189207 2.874156 32 H 5.912591 6.095103 5.450675 3.692566 2.928634 33 H 7.482235 6.537844 6.437704 4.301717 2.449186 34 H 9.426085 8.057498 7.903413 5.614832 4.518637 35 H 8.589271 7.256704 6.833321 4.548785 4.415422 36 H 9.244816 9.131588 8.339726 6.228027 5.716980 37 H 5.204629 5.315426 5.519114 4.613810 2.561130 31 32 33 34 35 31 H 0.000000 32 H 1.765508 0.000000 33 H 3.916562 2.685720 0.000000 34 H 6.091531 4.680824 2.465908 0.000000 35 H 5.622019 4.371767 2.968663 1.764937 0.000000 36 H 5.283255 3.575473 3.807571 3.892323 3.804310 37 H 2.612267 3.274468 3.930257 6.379123 6.544398 36 37 36 H 0.000000 37 H 6.528070 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.035149 1.056832 -0.056401 2 6 0 -5.048319 0.020326 -0.343692 3 6 0 -5.456708 -1.224142 0.439628 4 8 0 -6.573552 -1.440642 0.855532 5 8 0 -4.446105 -2.113356 0.600630 6 6 0 -3.636236 0.551844 -0.024055 7 6 0 -2.480471 -0.234616 -0.654354 8 6 0 -1.167991 0.533904 -0.572638 9 8 0 -1.104404 1.762250 -0.660847 10 7 0 -0.047444 -0.217929 -0.402065 11 6 0 1.248992 0.415753 -0.433745 12 6 0 2.303060 -0.681333 -0.599565 13 8 0 2.034454 -1.870334 -0.463294 14 6 0 1.534457 1.283075 0.842525 15 16 0 1.967393 3.032451 0.467568 16 7 0 3.545772 -0.219460 -0.915536 17 6 0 4.695233 -1.091789 -0.934948 18 6 0 5.544202 -1.108264 0.332434 19 8 0 6.600219 -1.689047 0.420168 20 8 0 4.993462 -0.406345 1.349861 21 1 0 -6.963095 0.642319 -0.010398 22 1 0 -6.031920 1.756478 -0.794017 23 1 0 -5.048859 -0.312968 -1.402840 24 1 0 -4.831808 -2.871503 1.077740 25 1 0 -3.584187 1.579859 -0.397362 26 1 0 -3.512373 0.618593 1.062526 27 1 0 -2.684892 -0.399076 -1.723149 28 1 0 -2.376449 -1.224120 -0.200136 29 1 0 -0.063314 -1.230562 -0.368738 30 1 0 1.294369 1.078704 -1.304801 31 1 0 0.659208 1.256238 1.492666 32 1 0 2.383978 0.889033 1.406964 33 1 0 3.696882 0.781093 -0.933489 34 1 0 5.360563 -0.837317 -1.766326 35 1 0 4.338953 -2.112563 -1.099197 36 1 0 5.605761 -0.496346 2.103273 37 1 0 0.786740 3.298066 -0.131714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6054050 0.0996078 0.0899340 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1685.7034892563 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13064616 A.U. after 13 cycles Convg = 0.4486D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005463611 RMS 0.000746799 Step number 30 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00007 0.00008 0.00252 0.00397 0.00502 Eigenvalues --- 0.00758 0.00883 0.01108 0.01266 0.01511 Eigenvalues --- 0.01719 0.01774 0.02227 0.02539 0.02793 Eigenvalues --- 0.03077 0.03324 0.03504 0.03957 0.03978 Eigenvalues --- 0.04089 0.04204 0.04227 0.04318 0.04719 Eigenvalues --- 0.04898 0.04927 0.05112 0.05460 0.05556 Eigenvalues --- 0.05646 0.05740 0.06107 0.07010 0.07131 Eigenvalues --- 0.07480 0.08819 0.09644 0.10829 0.11898 Eigenvalues --- 0.12658 0.12960 0.13784 0.13967 0.15729 Eigenvalues --- 0.15995 0.16015 0.16041 0.16238 0.16499 Eigenvalues --- 0.16936 0.18296 0.18781 0.19540 0.19780 Eigenvalues --- 0.21506 0.21918 0.22325 0.22979 0.23709 Eigenvalues --- 0.24154 0.24466 0.24955 0.25141 0.25551 Eigenvalues --- 0.25748 0.26327 0.26943 0.27154 0.27685 Eigenvalues --- 0.28140 0.32323 0.33595 0.34185 0.34224 Eigenvalues --- 0.34300 0.34313 0.34326 0.34381 0.34556 Eigenvalues --- 0.34620 0.34652 0.35179 0.36094 0.36674 Eigenvalues --- 0.38281 0.39143 0.39553 0.43889 0.43907 Eigenvalues --- 0.45959 0.47084 0.57915 0.60822 0.62794 Eigenvalues --- 0.65881 0.68084 0.74548 0.76640 0.91680 Eigenvalues --- 0.92465 0.92945 0.94062 1.00341 1.76095 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90360 0.30248 -0.20608 Cosine: 0.993 > 0.840 Length: 1.007 GDIIS step was calculated using 3 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.13783764 RMS(Int)= 0.00582459 Iteration 2 RMS(Cart)= 0.01017745 RMS(Int)= 0.00017897 Iteration 3 RMS(Cart)= 0.00004482 RMS(Int)= 0.00017777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017777 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75843 -0.00007 -0.00009 0.00433 0.00424 2.76266 R2 1.92253 0.00011 0.00002 0.00050 0.00052 1.92305 R3 1.92120 -0.00005 -0.00001 0.00069 0.00068 1.92188 R4 2.88397 0.00015 -0.00003 -0.00141 -0.00144 2.88252 R5 2.91450 0.00055 0.00011 -0.00500 -0.00488 2.90962 R6 2.09826 0.00018 0.00004 0.00148 0.00152 2.09978 R7 2.28898 0.00011 -0.00001 -0.00083 -0.00084 2.28814 R8 2.56192 -0.00032 0.00004 0.00552 0.00556 2.56748 R9 1.84303 0.00096 -0.00006 -0.00268 -0.00274 1.84029 R10 2.89788 -0.00020 0.00015 0.00529 0.00543 2.90331 R11 2.06913 -0.00008 0.00000 -0.00042 -0.00042 2.06871 R12 2.07048 0.00011 -0.00002 -0.00002 -0.00004 2.07044 R13 2.87828 0.00096 -0.00034 -0.00790 -0.00825 2.87004 R14 2.07969 0.00013 -0.00006 0.00037 0.00031 2.08000 R15 2.06686 -0.00040 -0.00000 -0.00068 -0.00069 2.06617 R16 2.33032 -0.00117 0.00015 0.00391 0.00406 2.33437 R17 2.57029 0.00164 -0.00003 -0.00432 -0.00435 2.56594 R18 2.72757 0.00175 -0.00018 0.00017 -0.00001 2.72756 R19 1.91487 0.00024 -0.00016 -0.00267 -0.00283 1.91204 R20 2.89206 0.00119 -0.00051 -0.00735 -0.00785 2.88420 R21 2.96549 -0.00169 -0.00029 0.00601 0.00572 2.97121 R22 2.07035 0.00029 -0.00006 -0.00220 -0.00225 2.06810 R23 2.31786 0.00013 0.00005 0.00125 0.00130 2.31916 R24 2.57551 0.00065 -0.00023 -0.00586 -0.00609 2.56942 R25 3.47851 -0.00146 0.00010 0.00404 0.00414 3.48264 R26 2.06099 -0.00010 -0.00008 -0.00142 -0.00150 2.05948 R27 2.06625 0.00034 -0.00001 -0.00112 -0.00113 2.06512 R28 2.55192 0.00040 -0.00008 -0.00164 -0.00173 2.55019 R29 2.72710 0.00069 -0.00008 -0.00243 -0.00251 2.72459 R30 1.91251 0.00076 -0.00002 0.00054 0.00053 1.91304 R31 2.88286 0.00035 -0.00010 -0.00305 -0.00315 2.87971 R32 2.06889 -0.00013 0.00004 0.00073 0.00077 2.06966 R33 2.06655 0.00016 -0.00001 -0.00019 -0.00019 2.06635 R34 2.28350 -0.00019 0.00002 -0.00105 -0.00103 2.28247 R35 2.55719 0.00028 0.00003 0.00723 0.00726 2.56445 R36 1.84250 0.00111 -0.00008 -0.00321 -0.00328 1.83921 A1 1.91370 0.00009 -0.00019 -0.00001 -0.00019 1.91350 A2 1.92168 -0.00027 -0.00009 0.00116 0.00107 1.92275 A3 1.89241 0.00000 -0.00006 -0.00139 -0.00145 1.89096 A4 1.87245 -0.00081 -0.00032 0.00829 0.00794 1.88040 A5 1.91078 -0.00035 0.00024 0.00573 0.00595 1.91673 A6 1.98292 0.00019 -0.00010 -0.00418 -0.00427 1.97865 A7 2.00386 0.00119 0.00029 -0.00041 -0.00019 2.00368 A8 1.81801 -0.00008 -0.00018 -0.00123 -0.00142 1.81659 A9 1.87715 -0.00007 0.00006 -0.00878 -0.00871 1.86844 A10 2.17575 -0.00076 -0.00017 0.00046 0.00028 2.17603 A11 1.97831 0.00079 0.00019 0.00253 0.00271 1.98101 A12 2.12859 -0.00004 0.00000 -0.00328 -0.00329 2.12530 A13 1.84748 -0.00024 -0.00002 0.00044 0.00042 1.84789 A14 2.01321 0.00122 -0.00031 -0.00402 -0.00435 2.00887 A15 1.87175 -0.00027 0.00006 -0.00032 -0.00029 1.87146 A16 1.90714 -0.00036 0.00031 0.00075 0.00107 1.90820 A17 1.88131 -0.00061 0.00002 -0.00518 -0.00517 1.87614 A18 1.93228 -0.00028 -0.00008 0.00286 0.00279 1.93507 A19 1.84995 0.00023 0.00004 0.00664 0.00668 1.85663 A20 1.94833 -0.00042 -0.00016 -0.00934 -0.00956 1.93877 A21 1.91327 -0.00015 -0.00018 -0.00935 -0.00961 1.90366 A22 1.94440 0.00025 -0.00016 0.00357 0.00344 1.94784 A23 1.86248 0.00032 0.00005 -0.00359 -0.00368 1.85880 A24 1.93077 0.00013 0.00015 0.01238 0.01255 1.94332 A25 1.86062 -0.00012 0.00033 0.00647 0.00681 1.86743 A26 2.14504 -0.00094 0.00021 -0.01407 -0.01386 2.13118 A27 2.02387 -0.00156 0.00058 0.01628 0.01686 2.04073 A28 2.11425 0.00250 -0.00079 -0.00218 -0.00298 2.11127 A29 2.08812 0.00546 -0.00175 -0.00705 -0.01012 2.07800 A30 2.14554 -0.00175 0.00087 0.01059 0.01014 2.15568 A31 2.04152 -0.00369 0.00112 0.00747 0.00726 2.04878 A32 1.88209 0.00006 0.00076 0.00078 0.00154 1.88363 A33 1.96946 0.00044 -0.00025 -0.00547 -0.00572 1.96374 A34 1.89686 0.00013 -0.00041 -0.00209 -0.00250 1.89436 A35 1.93803 -0.00121 -0.00041 -0.00101 -0.00143 1.93660 A36 1.89558 0.00027 0.00043 0.00190 0.00233 1.89791 A37 1.88036 0.00033 -0.00010 0.00607 0.00596 1.88632 A38 2.13180 0.00133 -0.00021 0.00129 0.00089 2.13269 A39 1.99346 -0.00084 0.00002 -0.00517 -0.00536 1.98810 A40 2.15790 -0.00049 0.00020 0.00409 0.00409 2.16199 A41 1.98491 -0.00017 -0.00066 -0.00301 -0.00367 1.98124 A42 1.90205 0.00007 0.00076 -0.00138 -0.00064 1.90141 A43 1.94120 0.00007 -0.00056 0.00824 0.00767 1.94887 A44 1.91088 0.00026 -0.00043 0.00205 0.00162 1.91250 A45 1.83891 -0.00032 0.00051 -0.00904 -0.00851 1.83039 A46 1.88275 0.00010 0.00042 0.00336 0.00376 1.88651 A47 1.64255 0.00145 -0.00034 0.01714 0.01680 1.65935 A48 2.12297 0.00022 0.00008 0.00624 0.00604 2.12901 A49 2.06609 -0.00051 0.00043 -0.00396 -0.00382 2.06227 A50 2.06967 0.00022 0.00024 0.00522 0.00520 2.07487 A51 2.02485 -0.00038 -0.00006 0.00383 0.00376 2.02861 A52 1.93239 0.00031 -0.00013 -0.00316 -0.00329 1.92910 A53 1.88258 -0.00022 0.00041 0.00248 0.00288 1.88546 A54 1.87045 0.00007 -0.00004 -0.00266 -0.00269 1.86776 A55 1.87130 0.00029 -0.00003 0.00126 0.00122 1.87252 A56 1.87643 -0.00005 -0.00017 -0.00203 -0.00220 1.87423 A57 2.15537 -0.00075 0.00004 0.00116 0.00118 2.15656 A58 1.97418 0.00022 0.00003 -0.00066 -0.00064 1.97355 A59 2.15363 0.00053 -0.00007 -0.00049 -0.00058 2.15305 A60 1.85200 -0.00008 -0.00007 -0.00484 -0.00491 1.84710 D1 -0.67968 0.00037 -0.00040 -0.01602 -0.01640 -0.69607 D2 -2.86460 -0.00035 -0.00070 -0.02453 -0.02525 -2.88985 D3 1.31985 -0.00014 -0.00089 -0.01462 -0.01551 1.30433 D4 -2.76037 0.00048 -0.00016 -0.01501 -0.01515 -2.77552 D5 1.33789 -0.00024 -0.00045 -0.02353 -0.02400 1.31390 D6 -0.76084 -0.00003 -0.00064 -0.01362 -0.01426 -0.77511 D7 0.36740 0.00026 0.00266 0.08630 0.08896 0.45636 D8 -2.80890 -0.00030 0.00342 0.07664 0.08005 -2.72884 D9 2.49517 -0.00001 0.00291 0.09950 0.10242 2.59759 D10 -0.68113 -0.00057 0.00368 0.08983 0.09351 -0.58762 D11 -1.73995 0.00047 0.00302 0.08777 0.09080 -1.64915 D12 1.36694 -0.00008 0.00379 0.07811 0.08190 1.44883 D13 -2.83332 0.00006 0.00132 0.06331 0.06463 -2.76869 D14 -0.73771 -0.00014 0.00119 0.05393 0.05512 -0.68259 D15 1.26010 -0.00019 0.00141 0.06191 0.06333 1.32343 D16 1.34304 0.00056 0.00137 0.04854 0.04991 1.39295 D17 -2.84454 0.00036 0.00123 0.03916 0.04040 -2.80414 D18 -0.84673 0.00031 0.00146 0.04714 0.04861 -0.79812 D19 -0.67114 0.00003 0.00139 0.05611 0.05750 -0.61365 D20 1.42447 -0.00017 0.00126 0.04674 0.04798 1.47245 D21 -2.86091 -0.00022 0.00148 0.05472 0.05619 -2.80472 D22 -3.10338 0.00028 -0.00018 0.00713 0.00695 -3.09643 D23 0.00457 -0.00028 0.00056 -0.00215 -0.00159 0.00298 D24 2.90232 -0.00013 0.00085 0.00604 0.00694 2.90925 D25 0.84246 -0.00018 0.00101 0.02221 0.02319 0.86565 D26 -1.21270 -0.00009 0.00082 0.01795 0.01878 -1.19392 D27 0.81195 -0.00012 0.00097 0.01280 0.01380 0.82575 D28 -1.24791 -0.00017 0.00112 0.02898 0.03005 -1.21786 D29 2.98011 -0.00008 0.00093 0.02471 0.02564 3.00576 D30 -1.20412 0.00010 0.00096 0.00630 0.00729 -1.19683 D31 3.01920 0.00005 0.00111 0.02247 0.02355 3.04275 D32 0.96404 0.00014 0.00092 0.01821 0.01913 0.98318 D33 -0.60299 -0.00024 -0.00564 -0.10897 -0.11463 -0.71763 D34 2.54520 0.00021 -0.00619 -0.11294 -0.11915 2.42605 D35 1.48708 -0.00045 -0.00592 -0.12798 -0.13389 1.35319 D36 -1.64791 -0.00001 -0.00647 -0.13195 -0.13841 -1.78632 D37 -2.77879 -0.00035 -0.00542 -0.11597 -0.12139 -2.90017 D38 0.36940 0.00010 -0.00598 -0.11994 -0.12590 0.24350 D39 3.04545 -0.00035 0.00149 0.04566 0.04723 3.09268 D40 0.04378 -0.00028 0.00007 -0.05046 -0.05046 -0.00668 D41 -0.08967 0.00010 0.00093 0.04181 0.04281 -0.04686 D42 -3.09134 0.00017 -0.00049 -0.05431 -0.05488 3.13697 D43 -2.87714 -0.00035 0.00103 -0.08122 -0.08014 -2.95728 D44 1.25912 0.00086 0.00117 -0.07689 -0.07568 1.18344 D45 -0.82535 0.00007 0.00174 -0.07966 -0.07789 -0.90324 D46 0.13273 -0.00032 0.00236 0.00961 0.01193 0.14466 D47 -2.01420 0.00089 0.00250 0.01393 0.01639 -1.99780 D48 2.18452 0.00011 0.00307 0.01116 0.01418 2.19870 D49 -0.21372 0.00019 -0.00329 -0.01660 -0.01987 -0.23359 D50 2.92153 0.00062 -0.00292 0.01897 0.01603 2.93756 D51 1.95230 -0.00000 -0.00335 -0.02358 -0.02691 1.92539 D52 -1.19564 0.00043 -0.00298 0.01200 0.00899 -1.18665 D53 -2.26633 -0.00015 -0.00344 -0.01558 -0.01901 -2.28534 D54 0.86891 0.00028 -0.00308 0.02000 0.01689 0.88581 D55 -2.17135 -0.00115 -0.00468 -0.13133 -0.13602 -2.30737 D56 -0.03430 -0.00088 -0.00514 -0.13177 -0.13691 -0.17121 D57 2.03913 -0.00067 -0.00449 -0.12351 -0.12799 1.91114 D58 1.99637 -0.00066 -0.00520 -0.12775 -0.13296 1.86341 D59 -2.14977 -0.00038 -0.00566 -0.12819 -0.13386 -2.28362 D60 -0.07634 -0.00018 -0.00501 -0.11993 -0.12494 -0.20127 D61 -0.07737 -0.00049 -0.00543 -0.13321 -0.13865 -0.21602 D62 2.05968 -0.00022 -0.00588 -0.13365 -0.13955 1.92014 D63 -2.15007 -0.00002 -0.00524 -0.12540 -0.13063 -2.28070 D64 2.99569 -0.00067 0.00117 0.00505 0.00614 3.00183 D65 0.09330 -0.00033 -0.00177 -0.03171 -0.03345 0.05984 D66 -0.15236 -0.00022 0.00154 0.04122 0.04272 -0.10964 D67 -3.05475 0.00012 -0.00140 0.00446 0.00313 -3.05162 D68 1.06789 -0.00009 -0.00202 0.05014 0.04810 1.11600 D69 -1.06429 -0.00025 -0.00221 0.05249 0.05028 -1.01401 D70 -3.08494 -0.00032 -0.00276 0.05236 0.04962 -3.03532 D71 -1.67698 0.00020 -0.00161 -0.00700 -0.00866 -1.68565 D72 2.46997 0.00014 -0.00140 -0.00374 -0.00518 2.46479 D73 0.42130 0.00016 -0.00137 -0.00099 -0.00240 0.41890 D74 1.22493 -0.00024 0.00136 0.02861 0.03002 1.25495 D75 -0.91129 -0.00030 0.00157 0.03188 0.03349 -0.87780 D76 -2.95997 -0.00028 0.00159 0.03463 0.03628 -2.92369 D77 -3.01644 -0.00022 -0.00177 -0.03016 -0.03193 -3.04837 D78 0.12588 -0.00012 -0.00193 -0.03888 -0.04080 0.08508 D79 -0.84787 -0.00002 -0.00201 -0.03376 -0.03577 -0.88364 D80 2.29445 0.00008 -0.00218 -0.04247 -0.04465 2.24980 D81 1.16238 0.00010 -0.00224 -0.03679 -0.03903 1.12336 D82 -1.97848 0.00020 -0.00240 -0.04550 -0.04791 -2.02639 D83 3.12600 -0.00005 0.00021 0.00936 0.00957 3.13557 D84 -0.01486 0.00006 0.00005 0.00066 0.00071 -0.01415 Item Value Threshold Converged? Maximum Force 0.005464 0.002500 NO RMS Force 0.000747 0.001667 YES Maximum Displacement 0.509774 0.010000 NO RMS Displacement 0.139149 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461939 0.000000 3 C 2.413061 1.525366 0.000000 4 O 2.741366 2.427862 1.210829 0.000000 5 O 3.603174 2.413646 1.358650 2.245972 0.000000 6 C 2.456509 1.539705 2.582220 3.675216 2.822784 7 C 3.822542 2.595767 3.344782 4.548760 3.034675 8 C 4.905730 3.909299 4.749784 5.946311 4.374439 9 O 5.000921 4.313529 5.403496 6.545730 5.273581 10 N 6.102056 4.987058 5.556803 6.758402 4.877164 11 C 7.269015 6.276976 6.933012 8.128808 6.282073 12 C 8.496497 7.375126 7.827098 9.010182 6.970382 13 O 8.566028 7.328958 7.555826 8.700236 6.542114 14 C 7.440938 6.662863 7.324998 8.463371 6.768835 15 S 8.285795 7.725115 8.620617 9.741457 8.259475 16 N 9.664638 8.605404 9.137738 10.327173 8.317096 17 C 10.943563 9.822032 10.227510 11.397048 9.294281 18 C 11.675388 10.610191 10.929684 12.063486 9.962924 19 O 12.820007 11.727529 11.980160 13.096510 10.959399 20 O 11.050546 10.089573 10.426139 11.536902 9.525509 21 H 1.017637 2.042720 2.457448 2.321082 3.797639 22 H 1.017017 2.048582 3.286083 3.660083 4.413394 23 H 2.158837 1.111156 2.094337 2.914539 2.802045 24 H 4.263175 3.231087 1.875688 2.264486 0.973839 25 H 2.514139 2.137155 3.465807 4.439814 3.893104 26 H 2.831078 2.165178 2.729602 3.729738 2.813880 27 H 3.979571 2.764811 3.656108 4.798168 3.501754 28 H 4.318305 2.941592 3.170928 4.360238 2.437190 29 H 6.377058 5.125652 5.439335 6.616673 4.553100 30 H 7.448490 6.523517 7.363147 8.567359 6.844645 31 H 6.570501 5.880498 6.521704 7.617250 6.052137 32 H 8.250141 7.437816 7.940733 9.051603 7.262395 33 H 9.714093 8.765320 9.434843 10.630438 8.729897 34 H 11.677883 10.568337 11.055159 12.240118 10.161831 35 H 10.899154 9.686237 9.965764 11.112460 8.944335 36 H 11.743986 10.815117 11.091417 12.169226 10.173808 37 H 7.360767 6.893564 7.957439 9.066801 7.767927 6 7 8 9 10 6 C 0.000000 7 C 1.536365 0.000000 8 C 2.519089 1.518759 0.000000 9 O 2.886486 2.413906 1.235298 0.000000 10 N 3.654655 2.453165 1.357837 2.257390 0.000000 11 C 4.852578 3.792406 2.414734 2.702676 1.443362 12 C 6.043997 4.827628 3.677594 4.183242 2.401807 13 O 6.133928 4.846609 4.013971 4.803459 2.660184 14 C 5.139159 4.488788 3.087517 2.992887 2.508655 15 S 6.199377 5.711657 4.226761 3.605329 3.980222 16 N 7.229825 6.053074 4.783267 5.045967 3.623863 17 C 8.491723 7.265185 6.096922 6.455958 4.850048 18 C 9.232688 8.143561 6.957535 7.277300 5.712323 19 O 10.376014 9.265865 8.124728 8.477840 6.853255 20 O 8.657008 7.742491 6.508290 6.730702 5.360743 21 H 3.334075 4.609000 5.809730 5.983270 6.957814 22 H 2.785178 4.040285 4.978645 4.877907 6.268592 23 H 2.146821 2.642777 4.031291 4.483077 5.087532 24 H 3.767417 3.976409 5.276215 6.209624 5.659064 25 H 1.094713 2.137763 2.628446 2.498220 3.936789 26 H 1.095632 2.181794 2.848193 3.217068 3.776786 27 H 2.162645 1.100690 2.113718 2.814579 3.018300 28 H 2.189246 1.093370 2.170454 3.289853 2.553154 29 H 3.965214 2.653768 2.093920 3.183374 1.011806 30 H 5.132248 4.066655 2.639560 2.592077 2.070132 31 H 4.354757 3.967057 2.725533 2.618606 2.505188 32 H 5.939253 5.279440 3.981064 4.042151 3.179005 33 H 7.331997 6.264651 4.866196 4.875100 3.896842 34 H 9.245607 7.983662 6.782370 7.045635 5.605676 35 H 8.453409 7.144332 6.150633 6.700331 4.836573 36 H 9.385710 8.542736 7.337321 7.548551 6.211462 37 H 5.422442 5.038964 3.611123 2.696254 3.773213 11 12 13 14 15 11 C 0.000000 12 C 1.526255 0.000000 13 O 2.414850 1.227245 0.000000 14 C 1.572297 2.553103 3.437261 0.000000 15 S 2.860232 3.797310 4.916960 1.842934 0.000000 16 N 2.420817 1.359680 2.283617 3.049779 3.713136 17 C 3.786820 2.450346 2.817414 4.322296 4.954447 18 C 4.622023 3.405882 3.676558 4.692952 5.274465 19 O 5.809904 4.529111 4.639341 5.884583 6.415181 20 O 4.242383 3.358973 3.785831 3.885863 4.460164 21 H 8.181639 9.352251 9.339458 8.392033 9.288819 22 H 7.345567 8.649080 8.831858 7.544312 8.195693 23 H 6.399500 7.436100 7.369501 7.014523 8.041300 24 H 7.048965 7.616185 7.072045 7.516027 9.074891 25 H 4.919546 6.271228 6.561842 5.084119 5.833986 26 H 4.894501 6.047786 6.106206 4.907355 6.068391 27 H 4.274682 5.252103 5.286009 5.186903 6.245412 28 H 3.994054 4.738807 4.484646 4.766263 6.229036 29 H 2.109640 2.447682 2.206860 3.209657 4.828904 30 H 1.094391 2.144885 3.158005 2.176633 2.740724 31 H 2.184573 3.335639 3.994621 1.089831 2.435199 32 H 2.221454 2.566098 3.314756 1.092813 2.371622 33 H 2.507844 2.042727 3.162908 2.829908 2.986092 34 H 4.484967 3.272419 3.728699 5.072497 5.402761 35 H 4.047346 2.544064 2.419499 4.811333 5.724023 36 H 5.139213 4.294191 4.621105 4.627037 5.126014 37 H 2.981463 4.262418 5.341930 2.378546 1.349504 16 17 18 19 20 16 N 0.000000 17 C 1.441791 0.000000 18 C 2.518560 1.523875 0.000000 19 O 3.644197 2.411663 1.207831 0.000000 20 O 2.695564 2.405172 1.357046 2.259009 0.000000 21 H 10.555650 11.802523 12.538035 13.664928 11.932095 22 H 9.745277 11.075296 11.874516 13.043437 11.270888 23 H 8.650765 9.850991 10.772906 11.880928 10.377758 24 H 8.972765 9.861005 10.468923 11.410264 10.047150 25 H 7.334938 8.680404 9.439011 10.617732 8.820833 26 H 7.237427 8.458428 9.030459 10.155967 8.335829 27 H 6.413253 7.616921 8.647426 9.758374 8.375830 28 H 6.056693 7.126774 7.959230 9.019732 7.617448 29 H 3.793385 4.806002 5.663739 6.726383 5.435061 30 H 2.624693 4.045558 5.055257 6.229941 4.799396 31 H 4.056699 5.304539 5.619600 6.789715 4.730824 32 H 2.878862 3.892520 3.945665 5.090853 2.972545 33 H 1.012338 2.124505 2.946828 4.067512 2.891138 34 H 2.094226 1.095216 2.120949 2.661402 3.153451 35 H 2.061630 1.093466 2.123254 2.743497 3.076293 36 H 3.663954 3.224169 1.873349 2.287938 0.973270 37 H 4.418521 5.791213 6.351663 7.524468 5.650077 21 22 23 24 25 21 H 0.000000 22 H 1.649650 0.000000 23 H 2.546090 2.374406 0.000000 24 H 4.270995 5.141885 3.595897 0.000000 25 H 3.513911 2.467004 2.607442 4.828552 0.000000 26 H 3.651306 3.361689 3.039012 3.644817 1.753614 27 H 4.693023 4.013341 2.358013 4.420563 2.524381 28 H 4.962727 4.728163 3.006214 3.273098 3.061137 29 H 7.142873 6.657745 5.184430 5.226688 4.476687 30 H 8.385627 7.376978 6.524616 7.675072 5.014225 31 H 7.514175 6.732487 6.361273 6.800678 4.313120 32 H 9.170065 8.438568 7.839039 7.918294 5.994787 33 H 10.649194 9.714127 8.835597 9.447662 7.288711 34 H 12.550531 11.737834 10.524670 10.759306 9.362568 35 H 11.702086 11.089866 9.665223 9.441946 8.764509 36 H 12.614894 12.000874 11.161164 10.647658 9.564096 37 H 8.375648 7.151181 7.146545 8.652783 4.888894 26 27 28 29 30 26 H 0.000000 27 H 3.078499 0.000000 28 H 2.520510 1.763669 0.000000 29 H 4.048341 3.198646 2.324515 0.000000 30 H 5.355267 4.315339 4.471707 2.841102 0.000000 31 H 3.986452 4.804181 4.282253 3.218236 2.830618 32 H 5.579580 6.040107 5.379918 3.628340 2.975198 33 H 7.350174 6.613670 6.432870 4.298665 2.433262 34 H 9.293664 8.227322 7.916043 5.626651 4.503817 35 H 8.443967 7.461884 6.861981 4.571836 4.412769 36 H 8.984120 9.228827 8.384074 6.257540 5.728958 37 H 5.458542 5.446955 5.749379 4.749892 2.577694 31 32 33 34 35 31 H 0.000000 32 H 1.766792 0.000000 33 H 3.909669 2.784128 0.000000 34 H 6.108948 4.742470 2.456519 0.000000 35 H 5.688189 4.408351 2.969143 1.763759 0.000000 36 H 5.382785 3.629185 3.819296 3.875724 3.818129 37 H 2.611438 3.282700 3.751836 6.194423 6.450715 36 37 36 H 0.000000 37 H 6.380726 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.973317 1.122491 0.201091 2 6 0 -5.037829 0.087085 -0.234870 3 6 0 -5.445044 -1.220135 0.437509 4 8 0 -6.567380 -1.484168 0.807315 5 8 0 -4.427553 -2.114044 0.545053 6 6 0 -3.592648 0.536336 0.048535 7 6 0 -2.514606 -0.170931 -0.786938 8 6 0 -1.181827 0.549695 -0.681925 9 8 0 -1.098579 1.782059 -0.699524 10 7 0 -0.071714 -0.224014 -0.569032 11 6 0 1.223960 0.410660 -0.527661 12 6 0 2.284823 -0.677820 -0.666347 13 8 0 2.018157 -1.869775 -0.546920 14 6 0 1.443552 1.245881 0.786227 15 16 0 2.106330 2.937989 0.479790 16 7 0 3.537442 -0.200650 -0.894344 17 6 0 4.695351 -1.059672 -0.884842 18 6 0 5.484093 -1.112551 0.417956 19 8 0 6.524500 -1.712829 0.544744 20 8 0 4.902720 -0.406843 1.420730 21 1 0 -6.915180 0.738909 0.237767 22 1 0 -5.969044 1.898271 -0.456535 23 1 0 -5.102532 -0.136156 -1.321446 24 1 0 -4.815451 -2.912244 0.946018 25 1 0 -3.535344 1.605870 -0.177759 26 1 0 -3.384958 0.435629 1.119577 27 1 0 -2.804156 -0.139646 -1.848399 28 1 0 -2.419767 -1.225033 -0.512470 29 1 0 -0.095528 -1.235295 -0.546774 30 1 0 1.305251 1.091621 -1.380523 31 1 0 0.497771 1.315831 1.323197 32 1 0 2.174745 0.773620 1.446959 33 1 0 3.672920 0.802568 -0.899528 34 1 0 5.397350 -0.766777 -1.672819 35 1 0 4.363163 -2.077900 -1.105142 36 1 0 5.483783 -0.516127 2.193826 37 1 0 1.024953 3.367774 -0.203635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6067162 0.1003463 0.0909333 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.1031171342 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13067385 A.U. after 12 cycles Convg = 0.9739D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008005764 RMS 0.001282374 Step number 31 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.65D-02 RLast= 6.27D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00005 0.00108 0.00252 0.00406 0.00523 Eigenvalues --- 0.00758 0.00893 0.01052 0.01339 0.01512 Eigenvalues --- 0.01721 0.01787 0.02186 0.02528 0.02899 Eigenvalues --- 0.03120 0.03476 0.03553 0.03967 0.03980 Eigenvalues --- 0.04184 0.04218 0.04301 0.04321 0.04737 Eigenvalues --- 0.04872 0.04974 0.05109 0.05511 0.05572 Eigenvalues --- 0.05689 0.05788 0.06112 0.07001 0.07176 Eigenvalues --- 0.07483 0.08785 0.09544 0.10866 0.11924 Eigenvalues --- 0.12645 0.12902 0.13896 0.14024 0.15714 Eigenvalues --- 0.16005 0.16033 0.16052 0.16254 0.16556 Eigenvalues --- 0.17252 0.18443 0.18582 0.19626 0.19790 Eigenvalues --- 0.21403 0.21906 0.22362 0.23062 0.23439 Eigenvalues --- 0.24183 0.24453 0.25010 0.25135 0.25582 Eigenvalues --- 0.25839 0.26368 0.27018 0.27255 0.27713 Eigenvalues --- 0.27991 0.32351 0.33605 0.34186 0.34230 Eigenvalues --- 0.34299 0.34313 0.34331 0.34384 0.34550 Eigenvalues --- 0.34591 0.34653 0.35366 0.35979 0.36609 Eigenvalues --- 0.38285 0.39205 0.39972 0.43882 0.43910 Eigenvalues --- 0.45919 0.47111 0.56971 0.60924 0.62618 Eigenvalues --- 0.66593 0.68207 0.74050 0.76620 0.90573 Eigenvalues --- 0.92425 0.92565 0.94061 1.00294 1.14393 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.496 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07728156 RMS(Int)= 0.00217295 Iteration 2 RMS(Cart)= 0.00339539 RMS(Int)= 0.00003558 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00003545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003545 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76266 -0.00187 0.00000 -0.00265 -0.00265 2.76001 R2 1.92305 0.00007 0.00000 -0.00006 -0.00006 1.92300 R3 1.92188 -0.00041 0.00000 -0.00037 -0.00037 1.92152 R4 2.88252 -0.00058 0.00000 0.00105 0.00105 2.88357 R5 2.90962 0.00182 0.00000 0.00242 0.00242 2.91204 R6 2.09978 -0.00010 0.00000 -0.00050 -0.00050 2.09928 R7 2.28814 0.00080 0.00000 0.00063 0.00063 2.28877 R8 2.56748 -0.00243 0.00000 -0.00450 -0.00450 2.56298 R9 1.84029 0.00216 0.00000 0.00138 0.00138 1.84167 R10 2.90331 -0.00091 0.00000 -0.00247 -0.00247 2.90084 R11 2.06871 -0.00007 0.00000 0.00016 0.00016 2.06887 R12 2.07044 0.00006 0.00000 -0.00029 -0.00029 2.07016 R13 2.87004 0.00275 0.00000 0.00327 0.00327 2.87331 R14 2.08000 -0.00024 0.00000 -0.00032 -0.00032 2.07968 R15 2.06617 0.00007 0.00000 0.00083 0.00083 2.06700 R16 2.33437 -0.00287 0.00000 -0.00199 -0.00199 2.33238 R17 2.56594 0.00324 0.00000 0.00337 0.00337 2.56931 R18 2.72756 0.00239 0.00000 -0.00383 -0.00383 2.72373 R19 1.91204 0.00128 0.00000 0.00127 0.00127 1.91330 R20 2.88420 0.00316 0.00000 0.00026 0.00026 2.88446 R21 2.97121 -0.00379 0.00000 0.00020 0.00020 2.97141 R22 2.06810 0.00094 0.00000 0.00136 0.00136 2.06946 R23 2.31916 -0.00007 0.00000 -0.00067 -0.00067 2.31848 R24 2.56942 0.00271 0.00000 0.00303 0.00303 2.57245 R25 3.48264 -0.00289 0.00000 -0.00226 -0.00226 3.48038 R26 2.05948 -0.00042 0.00000 -0.00170 -0.00170 2.05778 R27 2.06512 0.00071 0.00000 0.00033 0.00033 2.06544 R28 2.55019 0.00071 0.00000 -0.00066 -0.00066 2.54953 R29 2.72459 0.00103 0.00000 -0.00056 -0.00056 2.72403 R30 1.91304 0.00102 0.00000 0.00082 0.00082 1.91387 R31 2.87971 0.00101 0.00000 0.00324 0.00324 2.88294 R32 2.06966 -0.00016 0.00000 -0.00074 -0.00074 2.06892 R33 2.06635 0.00017 0.00000 -0.00011 -0.00011 2.06624 R34 2.28247 0.00028 0.00000 0.00109 0.00109 2.28356 R35 2.56445 -0.00235 0.00000 -0.00687 -0.00687 2.55757 R36 1.83921 0.00276 0.00000 0.00154 0.00154 1.84075 A1 1.91350 -0.00036 0.00000 -0.00214 -0.00214 1.91136 A2 1.92275 -0.00075 0.00000 -0.00177 -0.00177 1.92098 A3 1.89096 0.00024 0.00000 -0.00068 -0.00069 1.89027 A4 1.88040 -0.00220 0.00000 -0.00871 -0.00871 1.87169 A5 1.91673 -0.00002 0.00000 -0.00023 -0.00024 1.91649 A6 1.97865 0.00043 0.00000 0.00151 0.00149 1.98014 A7 2.00368 0.00181 0.00000 0.00228 0.00227 2.00595 A8 1.81659 -0.00027 0.00000 -0.00129 -0.00131 1.81528 A9 1.86844 0.00033 0.00000 0.00666 0.00666 1.87510 A10 2.17603 -0.00142 0.00000 -0.00211 -0.00217 2.17386 A11 1.98101 -0.00012 0.00000 0.00008 0.00003 1.98104 A12 2.12530 0.00154 0.00000 0.00279 0.00273 2.12803 A13 1.84789 -0.00059 0.00000 -0.00097 -0.00097 1.84693 A14 2.00887 0.00026 0.00000 -0.00048 -0.00048 2.00839 A15 1.87146 0.00017 0.00000 0.00331 0.00330 1.87476 A16 1.90820 0.00034 0.00000 0.00154 0.00154 1.90974 A17 1.87614 -0.00006 0.00000 0.00335 0.00335 1.87949 A18 1.93507 -0.00061 0.00000 -0.00289 -0.00289 1.93218 A19 1.85663 -0.00011 0.00000 -0.00500 -0.00500 1.85163 A20 1.93877 0.00071 0.00000 0.00616 0.00613 1.94491 A21 1.90366 0.00000 0.00000 0.00659 0.00656 1.91021 A22 1.94784 -0.00043 0.00000 -0.00328 -0.00327 1.94457 A23 1.85880 0.00005 0.00000 0.00241 0.00236 1.86116 A24 1.94332 -0.00029 0.00000 -0.00866 -0.00865 1.93467 A25 1.86743 -0.00004 0.00000 -0.00293 -0.00292 1.86451 A26 2.13118 0.00100 0.00000 0.01130 0.01130 2.14248 A27 2.04073 -0.00406 0.00000 -0.00591 -0.00592 2.03482 A28 2.11127 0.00306 0.00000 -0.00538 -0.00539 2.10588 A29 2.07800 0.00801 0.00000 -0.01121 -0.01126 2.06674 A30 2.15568 -0.00306 0.00000 0.00363 0.00358 2.15925 A31 2.04878 -0.00496 0.00000 0.00691 0.00685 2.05563 A32 1.88363 -0.00001 0.00000 0.00576 0.00574 1.88937 A33 1.96374 0.00135 0.00000 -0.00198 -0.00203 1.96171 A34 1.89436 0.00009 0.00000 0.00092 0.00091 1.89527 A35 1.93660 -0.00205 0.00000 0.00709 0.00708 1.94368 A36 1.89791 0.00069 0.00000 -0.00425 -0.00423 1.89368 A37 1.88632 -0.00003 0.00000 -0.00777 -0.00777 1.87855 A38 2.13269 0.00067 0.00000 -0.00037 -0.00061 2.13207 A39 1.98810 0.00049 0.00000 0.00214 0.00190 1.99000 A40 2.16199 -0.00114 0.00000 -0.00068 -0.00092 2.16106 A41 1.98124 -0.00047 0.00000 -0.00608 -0.00610 1.97514 A42 1.90141 0.00095 0.00000 0.00272 0.00267 1.90408 A43 1.94887 -0.00112 0.00000 -0.00082 -0.00082 1.94805 A44 1.91250 -0.00037 0.00000 -0.01108 -0.01110 1.90140 A45 1.83039 0.00059 0.00000 0.01294 0.01296 1.84335 A46 1.88651 0.00042 0.00000 0.00261 0.00263 1.88913 A47 1.65935 -0.00092 0.00000 -0.01272 -0.01272 1.64663 A48 2.12901 -0.00058 0.00000 -0.00458 -0.00458 2.12443 A49 2.06227 0.00021 0.00000 0.00219 0.00219 2.06447 A50 2.07487 0.00025 0.00000 0.00191 0.00191 2.07678 A51 2.02861 -0.00124 0.00000 0.00062 0.00062 2.02923 A52 1.92910 0.00064 0.00000 -0.00156 -0.00156 1.92754 A53 1.88546 0.00005 0.00000 0.00258 0.00258 1.88805 A54 1.86776 0.00036 0.00000 0.00065 0.00065 1.86840 A55 1.87252 0.00035 0.00000 -0.00415 -0.00415 1.86837 A56 1.87423 -0.00010 0.00000 0.00191 0.00191 1.87615 A57 2.15656 -0.00085 0.00000 -0.00163 -0.00164 2.15492 A58 1.97355 0.00037 0.00000 0.00187 0.00186 1.97541 A59 2.15305 0.00049 0.00000 -0.00019 -0.00020 2.15285 A60 1.84710 0.00052 0.00000 0.00229 0.00229 1.84938 D1 -0.69607 0.00057 0.00000 -0.00059 -0.00058 -0.69666 D2 -2.88985 -0.00020 0.00000 0.00257 0.00257 -2.88728 D3 1.30433 -0.00089 0.00000 -0.00675 -0.00675 1.29758 D4 -2.77552 0.00096 0.00000 0.00266 0.00266 -2.77285 D5 1.31390 0.00019 0.00000 0.00582 0.00582 1.31971 D6 -0.77511 -0.00050 0.00000 -0.00350 -0.00351 -0.77862 D7 0.45636 -0.00025 0.00000 -0.01907 -0.01906 0.43730 D8 -2.72884 -0.00026 0.00000 0.00045 0.00045 -2.72840 D9 2.59759 -0.00071 0.00000 -0.02439 -0.02438 2.57321 D10 -0.58762 -0.00071 0.00000 -0.00487 -0.00487 -0.59249 D11 -1.64915 0.00045 0.00000 -0.01596 -0.01596 -1.66510 D12 1.44883 0.00045 0.00000 0.00357 0.00355 1.45238 D13 -2.76869 -0.00114 0.00000 -0.03783 -0.03784 -2.80653 D14 -0.68259 -0.00094 0.00000 -0.03152 -0.03152 -0.71411 D15 1.32343 -0.00080 0.00000 -0.03486 -0.03486 1.28857 D16 1.39295 0.00047 0.00000 -0.02788 -0.02787 1.36508 D17 -2.80414 0.00067 0.00000 -0.02156 -0.02155 -2.82569 D18 -0.79812 0.00081 0.00000 -0.02490 -0.02489 -0.82301 D19 -0.61365 -0.00042 0.00000 -0.03189 -0.03190 -0.64555 D20 1.47245 -0.00021 0.00000 -0.02558 -0.02558 1.44687 D21 -2.80472 -0.00007 0.00000 -0.02892 -0.02892 -2.83364 D22 -3.09643 0.00004 0.00000 -0.00975 -0.00977 -3.10620 D23 0.00298 -0.00005 0.00000 0.00900 0.00902 0.01200 D24 2.90925 0.00026 0.00000 -0.00070 -0.00069 2.90857 D25 0.86565 -0.00022 0.00000 -0.01127 -0.01129 0.85436 D26 -1.19392 0.00008 0.00000 -0.00986 -0.00986 -1.20378 D27 0.82575 -0.00008 0.00000 -0.00700 -0.00699 0.81876 D28 -1.21786 -0.00056 0.00000 -0.01757 -0.01759 -1.23545 D29 3.00576 -0.00025 0.00000 -0.01616 -0.01616 2.98960 D30 -1.19683 0.00041 0.00000 -0.00140 -0.00138 -1.19822 D31 3.04275 -0.00007 0.00000 -0.01197 -0.01199 3.03076 D32 0.98318 0.00024 0.00000 -0.01056 -0.01055 0.97262 D33 -0.71763 -0.00069 0.00000 0.09047 0.09048 -0.62715 D34 2.42605 0.00006 0.00000 0.08369 0.08366 2.50971 D35 1.35319 -0.00027 0.00000 0.10323 0.10325 1.45645 D36 -1.78632 0.00048 0.00000 0.09645 0.09644 -1.68988 D37 -2.90017 -0.00044 0.00000 0.09661 0.09663 -2.80354 D38 0.24350 0.00031 0.00000 0.08983 0.08982 0.33332 D39 3.09268 -0.00036 0.00000 0.00673 0.00672 3.09940 D40 -0.00668 0.00009 0.00000 0.02598 0.02595 0.01927 D41 -0.04686 0.00039 0.00000 0.00001 0.00004 -0.04682 D42 3.13697 0.00084 0.00000 0.01925 0.01927 -3.12695 D43 -2.95728 0.00007 0.00000 -0.01505 -0.01505 -2.97233 D44 1.18344 0.00179 0.00000 -0.02674 -0.02674 1.15671 D45 -0.90324 0.00094 0.00000 -0.01643 -0.01641 -0.91965 D46 0.14466 -0.00033 0.00000 -0.03316 -0.03317 0.11149 D47 -1.99780 0.00139 0.00000 -0.04486 -0.04486 -2.04267 D48 2.19870 0.00054 0.00000 -0.03454 -0.03454 2.16416 D49 -0.23359 0.00077 0.00000 0.05389 0.05387 -0.17972 D50 2.93756 0.00007 0.00000 0.01410 0.01408 2.95164 D51 1.92539 0.00113 0.00000 0.05987 0.05989 1.98528 D52 -1.18665 0.00043 0.00000 0.02008 0.02010 -1.16655 D53 -2.28534 0.00029 0.00000 0.05193 0.05193 -2.23341 D54 0.88581 -0.00041 0.00000 0.01214 0.01214 0.89795 D55 -2.30737 -0.00114 0.00000 -0.10226 -0.10227 -2.40964 D56 -0.17121 -0.00124 0.00000 -0.11867 -0.11868 -0.28989 D57 1.91114 -0.00079 0.00000 -0.11418 -0.11419 1.79695 D58 1.86341 -0.00060 0.00000 -0.11335 -0.11335 1.75005 D59 -2.28362 -0.00070 0.00000 -0.12976 -0.12976 -2.41338 D60 -0.20127 -0.00025 0.00000 -0.12527 -0.12527 -0.32655 D61 -0.21602 -0.00022 0.00000 -0.10750 -0.10749 -0.32351 D62 1.92014 -0.00032 0.00000 -0.12391 -0.12390 1.79624 D63 -2.28070 0.00013 0.00000 -0.11942 -0.11941 -2.40011 D64 3.00183 -0.00026 0.00000 0.02166 0.02166 3.02349 D65 0.05984 0.00040 0.00000 0.02412 0.02412 0.08396 D66 -0.10964 -0.00100 0.00000 -0.01890 -0.01890 -0.12853 D67 -3.05162 -0.00035 0.00000 -0.01644 -0.01644 -3.06806 D68 1.11600 0.00053 0.00000 0.07888 0.07892 1.19492 D69 -1.01401 -0.00011 0.00000 0.08773 0.08767 -0.92634 D70 -3.03532 -0.00073 0.00000 0.08311 0.08312 -2.95220 D71 -1.68565 0.00044 0.00000 0.06096 0.06096 -1.62468 D72 2.46479 0.00036 0.00000 0.06090 0.06090 2.52569 D73 0.41890 0.00010 0.00000 0.05795 0.05795 0.47685 D74 1.25495 -0.00022 0.00000 0.05851 0.05851 1.31346 D75 -0.87780 -0.00030 0.00000 0.05845 0.05845 -0.81935 D76 -2.92369 -0.00056 0.00000 0.05549 0.05549 -2.86820 D77 -3.04837 -0.00037 0.00000 0.01026 0.01026 -3.03811 D78 0.08508 -0.00004 0.00000 0.01612 0.01612 0.10120 D79 -0.88364 -0.00010 0.00000 0.00916 0.00916 -0.87448 D80 2.24980 0.00022 0.00000 0.01502 0.01502 2.26482 D81 1.12336 0.00012 0.00000 0.00967 0.00967 1.13303 D82 -2.02639 0.00045 0.00000 0.01554 0.01554 -2.01085 D83 3.13557 -0.00020 0.00000 -0.00676 -0.00676 3.12881 D84 -0.01415 0.00012 0.00000 -0.00092 -0.00092 -0.01507 Item Value Threshold Converged? Maximum Force 0.008006 0.002500 NO RMS Force 0.001282 0.001667 YES Maximum Displacement 0.374462 0.010000 NO RMS Displacement 0.077662 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460536 0.000000 3 C 2.404708 1.525921 0.000000 4 O 2.723894 2.427295 1.211164 0.000000 5 O 3.594300 2.412203 1.356271 2.245841 0.000000 6 C 2.456232 1.540983 2.585639 3.672982 2.827565 7 C 3.827123 2.595348 3.331302 4.536571 3.011690 8 C 4.919208 3.914527 4.745905 5.940873 4.363127 9 O 5.015092 4.318776 5.393749 6.532596 5.252926 10 N 6.128127 5.001961 5.568796 6.769963 4.884775 11 C 7.287462 6.283677 6.939154 8.134008 6.285662 12 C 8.527845 7.397040 7.856253 9.040642 7.002743 13 O 8.610353 7.361511 7.603371 8.752378 6.596941 14 C 7.463589 6.668290 7.323496 8.458750 6.757140 15 S 8.429537 7.836352 8.710317 9.830280 8.320246 16 N 9.689247 8.622612 9.163330 10.353566 8.347611 17 C 10.972208 9.841853 10.259980 11.432465 9.333663 18 C 11.689856 10.602883 10.916359 12.050209 9.940660 19 O 12.839942 11.725654 11.975140 13.092577 10.947050 20 O 11.045585 10.051206 10.360230 11.466740 9.433987 21 H 1.017606 2.039987 2.444207 2.298585 3.782901 22 H 1.016823 2.045992 3.278387 3.644180 4.406576 23 H 2.158420 1.110891 2.093598 2.918631 2.801359 24 H 4.251572 3.230343 1.873495 2.264316 0.974569 25 H 2.529121 2.140819 3.473240 4.443286 3.898444 26 H 2.815223 2.167319 2.744534 3.730046 2.842270 27 H 4.000675 2.765503 3.631068 4.781535 3.453756 28 H 4.314005 2.942781 3.153840 4.343680 2.407922 29 H 6.412465 5.149797 5.468481 6.647355 4.583667 30 H 7.446544 6.514299 7.357269 8.560317 6.841821 31 H 6.573199 5.876123 6.531536 7.624466 6.066627 32 H 8.205470 7.372475 7.855838 8.960639 7.161900 33 H 9.732508 8.777443 9.450505 10.644628 8.748080 34 H 11.709029 10.599680 11.105126 12.293129 10.225270 35 H 10.941985 9.720648 10.024948 11.178511 9.018015 36 H 11.731311 10.763243 11.002546 12.073872 10.052263 37 H 7.534150 7.048028 8.094287 9.200547 7.882827 6 7 8 9 10 6 C 0.000000 7 C 1.535058 0.000000 8 C 2.524722 1.520490 0.000000 9 O 2.876743 2.421973 1.234243 0.000000 10 N 3.682343 2.451708 1.359621 2.254620 0.000000 11 C 4.867503 3.785651 2.406465 2.683322 1.441337 12 C 6.077064 4.833447 3.679004 4.169777 2.405304 13 O 6.184082 4.851574 4.015738 4.793077 2.660130 14 C 5.147519 4.464930 3.060552 2.940577 2.505404 15 S 6.306677 5.780360 4.288822 3.677355 4.012540 16 N 7.254940 6.060471 4.784568 5.029621 3.629481 17 C 8.522304 7.269965 6.096183 6.438856 4.851567 18 C 9.241823 8.109550 6.933409 7.253313 5.684594 19 O 10.391417 9.235847 8.103879 8.455334 6.829625 20 O 8.638780 7.670897 6.461533 6.702083 5.304563 21 H 3.332895 4.608957 5.818950 5.996373 6.977025 22 H 2.786074 4.057886 5.003456 4.912237 6.298674 23 H 2.152799 2.659808 4.045791 4.510940 5.095019 24 H 3.770802 3.953291 5.262480 6.184460 5.665009 25 H 1.094799 2.139194 2.635653 2.497698 3.960481 26 H 1.095480 2.178443 2.852715 3.176836 3.831081 27 H 2.166208 1.100520 2.116882 2.864663 2.977959 28 H 2.186085 1.093809 2.166127 3.281468 2.552639 29 H 4.010081 2.653163 2.098072 3.183109 1.012477 30 H 5.128136 4.063258 2.635135 2.580979 2.069577 31 H 4.346825 3.928741 2.666398 2.479876 2.519190 32 H 5.881444 5.188067 3.904083 3.958633 3.128474 33 H 7.347803 6.273144 4.868964 4.859663 3.905984 34 H 9.280872 8.010997 6.794746 7.032285 5.622761 35 H 8.502796 7.158613 6.157119 6.687720 4.846469 36 H 9.357348 8.454768 7.281831 7.517629 6.146128 37 H 5.566773 5.169988 3.729559 2.823452 3.857963 11 12 13 14 15 11 C 0.000000 12 C 1.526390 0.000000 13 O 2.414270 1.226889 0.000000 14 C 1.572405 2.559503 3.467431 0.000000 15 S 2.853611 3.726368 4.869313 1.841740 0.000000 16 N 2.423728 1.361281 2.284181 3.049279 3.588200 17 C 3.788519 2.448359 2.813351 4.334578 4.823267 18 C 4.617015 3.377184 3.629116 4.716686 5.182149 19 O 5.806990 4.506726 4.600882 5.911125 6.315312 20 O 4.230719 3.305804 3.698936 3.918429 4.433526 21 H 8.194778 9.378270 9.377175 8.410066 9.428447 22 H 7.367992 8.678345 8.867058 7.575301 8.357501 23 H 6.400238 7.445028 7.375162 7.016228 8.149875 24 H 7.051776 7.651376 7.133945 7.499669 9.124513 25 H 4.930882 6.292729 6.596044 5.103080 5.967091 26 H 4.931181 6.115946 6.211800 4.927716 6.169444 27 H 4.242097 5.212287 5.218023 5.156120 6.322323 28 H 3.987855 4.756287 4.508890 4.722341 6.261229 29 H 2.112542 2.457874 2.213135 3.226730 4.853386 30 H 1.095110 2.142409 3.141612 2.171394 2.741418 31 H 2.185984 3.381832 4.093137 1.088929 2.424834 32 H 2.221093 2.592961 3.347186 1.092985 2.381257 33 H 2.514951 2.045822 3.165187 2.814136 2.835155 34 H 4.489033 3.283594 3.745342 5.060224 5.223845 35 H 4.053854 2.554250 2.434153 4.848215 5.617034 36 H 5.126277 4.239542 4.527572 4.663568 5.119884 37 H 3.006408 4.238834 5.343890 2.364051 1.349156 16 17 18 19 20 16 N 0.000000 17 C 1.441495 0.000000 18 C 2.520264 1.525587 0.000000 19 O 3.645229 2.412670 1.208410 0.000000 20 O 2.699779 2.405151 1.353408 2.256137 0.000000 21 H 10.576235 11.826549 12.542668 13.675061 11.912481 22 H 9.768155 11.098514 11.894091 13.066120 11.284185 23 H 8.658839 9.854809 10.748085 11.858328 10.325652 24 H 9.006913 9.906795 10.442567 11.395291 9.939533 25 H 7.346952 8.696028 9.454411 10.637244 8.831561 26 H 7.291169 8.527494 9.075506 10.211695 8.343138 27 H 6.385100 7.574315 8.571974 9.681546 8.277082 28 H 6.076920 7.147398 7.912624 8.979895 7.504634 29 H 3.804971 4.812456 5.628188 6.696179 5.358566 30 H 2.628698 4.044243 5.067643 6.240185 4.827170 31 H 4.078632 5.354877 5.689768 6.868960 4.804799 32 H 2.945389 3.976387 4.031871 5.179455 3.050815 33 H 1.012774 2.125737 2.972958 4.086422 2.944534 34 H 2.092568 1.094825 2.122640 2.659613 3.157677 35 H 2.063204 1.093406 2.121585 2.743819 3.067264 36 H 3.669036 3.225984 1.872331 2.286802 0.974083 37 H 4.336984 5.701530 6.291475 7.455255 5.640414 21 22 23 24 25 21 H 0.000000 22 H 1.649058 0.000000 23 H 2.541695 2.373673 0.000000 24 H 4.253083 5.132791 3.597949 0.000000 25 H 3.527232 2.479052 2.605274 4.833903 0.000000 26 H 3.638521 3.343498 3.047395 3.668633 1.750274 27 H 4.705974 4.055313 2.372817 4.373221 2.538407 28 H 4.954154 4.739712 3.037846 3.242308 3.060091 29 H 7.169912 6.689885 5.187647 5.258189 4.510111 30 H 8.380220 7.378157 6.514256 7.673749 4.998527 31 H 7.518160 6.729568 6.348620 6.818589 4.297903 32 H 9.116528 8.411660 7.775163 7.807833 5.962231 33 H 10.664499 9.735389 8.846692 9.466810 7.294733 34 H 12.580555 11.761678 10.548647 10.832524 9.373505 35 H 11.740562 11.117833 9.671033 9.529113 8.790038 36 H 12.584705 12.011429 11.094741 10.503837 9.574317 37 H 8.547842 7.341000 7.309154 8.758571 5.049449 26 27 28 29 30 26 H 0.000000 27 H 3.078837 0.000000 28 H 2.510445 1.761977 0.000000 29 H 4.141582 3.125219 2.337921 0.000000 30 H 5.365443 4.295970 4.480632 2.835106 0.000000 31 H 4.002137 4.755293 4.242238 3.285169 2.781635 32 H 5.528347 5.947974 5.253042 3.594148 3.001171 33 H 7.381273 6.604340 6.448273 4.312750 2.453162 34 H 9.358465 8.217608 7.970476 5.654818 4.505921 35 H 8.549566 7.405489 6.905904 4.589949 4.395529 36 H 8.979806 9.115543 8.243158 6.167411 5.759708 37 H 5.578687 5.601582 5.851406 4.829243 2.595265 31 32 33 34 35 31 H 0.000000 32 H 1.767883 0.000000 33 H 3.891288 2.850370 0.000000 34 H 6.121445 4.807749 2.440114 0.000000 35 H 5.780012 4.510975 2.967275 1.764635 0.000000 36 H 5.465021 3.699891 3.873551 3.881872 3.810279 37 H 2.546369 3.272431 3.640601 6.060335 6.382814 36 37 36 H 0.000000 37 H 6.383935 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.011281 1.109709 0.135103 2 6 0 -5.054152 0.083785 -0.270544 3 6 0 -5.460707 -1.213398 0.422610 4 8 0 -6.584051 -1.470068 0.795624 5 8 0 -4.438774 -2.093542 0.565685 6 6 0 -3.619749 0.559442 0.030899 7 6 0 -2.514731 -0.178172 -0.738038 8 6 0 -1.185210 0.552731 -0.637825 9 8 0 -1.099594 1.783889 -0.621173 10 7 0 -0.069875 -0.220916 -0.559931 11 6 0 1.215109 0.430560 -0.516931 12 6 0 2.296724 -0.634583 -0.676452 13 8 0 2.044126 -1.834201 -0.627787 14 6 0 1.420960 1.263104 0.801004 15 16 0 2.218028 2.897471 0.508543 16 7 0 3.543726 -0.130808 -0.886888 17 6 0 4.708759 -0.979162 -0.916897 18 6 0 5.455436 -1.147609 0.402768 19 8 0 6.502468 -1.742219 0.504838 20 8 0 4.827928 -0.560972 1.448619 21 1 0 -6.946618 0.709863 0.163216 22 1 0 -6.010299 1.872912 -0.536796 23 1 0 -5.102520 -0.162945 -1.352608 24 1 0 -4.825328 -2.883568 0.985471 25 1 0 -3.562350 1.618917 -0.238922 26 1 0 -3.439161 0.510814 1.110297 27 1 0 -2.774182 -0.215137 -1.806899 28 1 0 -2.416070 -1.213787 -0.400124 29 1 0 -0.085301 -1.233038 -0.581834 30 1 0 1.283291 1.124248 -1.361569 31 1 0 0.454461 1.421310 1.277046 32 1 0 2.069927 0.741802 1.509314 33 1 0 3.668685 0.873427 -0.846797 34 1 0 5.432487 -0.608999 -1.650271 35 1 0 4.396248 -1.976543 -1.237998 36 1 0 5.382264 -0.741316 2.229020 37 1 0 1.156575 3.413328 -0.145239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6129979 0.0999900 0.0907929 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1690.2583847653 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13098769 A.U. after 12 cycles Convg = 0.9214D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012053163 RMS 0.001528325 Step number 32 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.11D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00023 0.00135 0.00252 0.00420 0.00452 Eigenvalues --- 0.00758 0.00855 0.01013 0.01215 0.01508 Eigenvalues --- 0.01703 0.01756 0.02004 0.02485 0.02832 Eigenvalues --- 0.03070 0.03223 0.03522 0.03952 0.03978 Eigenvalues --- 0.04041 0.04219 0.04235 0.04318 0.04727 Eigenvalues --- 0.04892 0.04909 0.05098 0.05464 0.05475 Eigenvalues --- 0.05677 0.05708 0.06120 0.07005 0.07176 Eigenvalues --- 0.07507 0.08754 0.09606 0.10852 0.11769 Eigenvalues --- 0.12591 0.12929 0.13406 0.13975 0.15713 Eigenvalues --- 0.15956 0.16007 0.16046 0.16272 0.16453 Eigenvalues --- 0.16813 0.18207 0.18745 0.19627 0.19821 Eigenvalues --- 0.21421 0.21881 0.22178 0.22744 0.23481 Eigenvalues --- 0.24133 0.24436 0.24800 0.25116 0.25472 Eigenvalues --- 0.25642 0.26245 0.26810 0.27132 0.27662 Eigenvalues --- 0.29467 0.31891 0.33595 0.34184 0.34208 Eigenvalues --- 0.34299 0.34306 0.34313 0.34375 0.34519 Eigenvalues --- 0.34595 0.34659 0.34939 0.36252 0.36666 Eigenvalues --- 0.38231 0.38568 0.39804 0.43894 0.43902 Eigenvalues --- 0.45631 0.47628 0.56082 0.59929 0.61968 Eigenvalues --- 0.63498 0.67779 0.73756 0.75086 0.76694 Eigenvalues --- 0.92377 0.92575 0.94052 0.94574 1.00386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.14494 -0.14494 Cosine: 0.999 > 0.970 Length: 0.990 GDIIS step was calculated using 2 of the last 32 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.10881624 RMS(Int)= 0.00311804 Iteration 2 RMS(Cart)= 0.00732961 RMS(Int)= 0.00010281 Iteration 3 RMS(Cart)= 0.00002194 RMS(Int)= 0.00010241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76001 -0.00040 -0.00016 -0.00431 -0.00447 2.75555 R2 1.92300 0.00006 -0.00000 0.00001 0.00000 1.92300 R3 1.92152 -0.00009 -0.00002 -0.00059 -0.00061 1.92090 R4 2.88357 0.00027 0.00006 0.00100 0.00106 2.88463 R5 2.91204 0.00061 0.00015 0.00569 0.00584 2.91787 R6 2.09928 0.00007 -0.00003 -0.00109 -0.00112 2.09816 R7 2.28877 0.00039 0.00004 0.00128 0.00132 2.29009 R8 2.56298 -0.00086 -0.00027 -0.00747 -0.00774 2.55524 R9 1.84167 0.00165 0.00008 0.00423 0.00431 1.84598 R10 2.90084 -0.00069 -0.00015 -0.00324 -0.00338 2.89746 R11 2.06887 -0.00004 0.00001 0.00020 0.00021 2.06908 R12 2.07016 0.00013 -0.00002 0.00014 0.00013 2.07028 R13 2.87331 0.00202 0.00020 0.01086 0.01106 2.88437 R14 2.07968 0.00010 -0.00002 -0.00126 -0.00128 2.07840 R15 2.06700 -0.00036 0.00005 0.00029 0.00034 2.06734 R16 2.33238 -0.00190 -0.00012 -0.00586 -0.00598 2.32641 R17 2.56931 0.00364 0.00020 0.00684 0.00704 2.57635 R18 2.72373 0.00430 -0.00023 0.00353 0.00330 2.72703 R19 1.91330 0.00055 0.00008 0.00456 0.00464 1.91794 R20 2.88446 0.00286 0.00002 0.01475 0.01477 2.89923 R21 2.97141 -0.00432 0.00001 -0.01227 -0.01226 2.95916 R22 2.06946 0.00078 0.00008 0.00283 0.00291 2.07237 R23 2.31848 0.00047 -0.00004 -0.00149 -0.00153 2.31696 R24 2.57245 0.00115 0.00018 0.00750 0.00768 2.58013 R25 3.48038 -0.00162 -0.00014 -0.00509 -0.00522 3.47516 R26 2.05778 -0.00056 -0.00010 0.00011 0.00001 2.05778 R27 2.06544 0.00059 0.00002 0.00108 0.00110 2.06655 R28 2.54953 0.00083 -0.00004 0.00361 0.00357 2.55310 R29 2.72403 0.00118 -0.00003 0.00338 0.00335 2.72738 R30 1.91387 0.00101 0.00005 0.00116 0.00121 1.91508 R31 2.88294 0.00051 0.00020 0.00411 0.00431 2.88725 R32 2.06892 -0.00019 -0.00004 -0.00044 -0.00048 2.06844 R33 2.06624 0.00030 -0.00001 0.00026 0.00026 2.06650 R34 2.28356 0.00020 0.00007 0.00062 0.00069 2.28425 R35 2.55757 -0.00018 -0.00042 -0.00856 -0.00898 2.54859 R36 1.84075 0.00195 0.00009 0.00496 0.00505 1.84580 A1 1.91136 -0.00001 -0.00013 -0.00340 -0.00354 1.90782 A2 1.92098 -0.00035 -0.00011 -0.00427 -0.00439 1.91659 A3 1.89027 0.00006 -0.00004 -0.00204 -0.00211 1.88816 A4 1.87169 -0.00104 -0.00053 -0.01590 -0.01643 1.85526 A5 1.91649 -0.00053 -0.00001 -0.00497 -0.00499 1.91150 A6 1.98014 0.00030 0.00009 0.00273 0.00279 1.98293 A7 2.00595 0.00140 0.00014 0.00591 0.00594 2.01188 A8 1.81528 -0.00011 -0.00008 -0.00098 -0.00114 1.81414 A9 1.87510 0.00006 0.00040 0.01378 0.01416 1.88925 A10 2.17386 -0.00109 -0.00013 -0.00460 -0.00476 2.16910 A11 1.98104 0.00077 0.00000 -0.00088 -0.00091 1.98013 A12 2.12803 0.00029 0.00016 0.00576 0.00589 2.13392 A13 1.84693 -0.00014 -0.00006 -0.00219 -0.00225 1.84468 A14 2.00839 0.00113 -0.00003 0.00377 0.00373 2.01211 A15 1.87476 -0.00028 0.00020 0.00348 0.00366 1.87842 A16 1.90974 -0.00028 0.00009 0.00015 0.00025 1.90999 A17 1.87949 -0.00042 0.00020 0.00273 0.00291 1.88239 A18 1.93218 -0.00041 -0.00017 -0.00547 -0.00564 1.92653 A19 1.85163 0.00021 -0.00030 -0.00505 -0.00535 1.84628 A20 1.94491 -0.00009 0.00037 0.00539 0.00572 1.95062 A21 1.91021 -0.00018 0.00040 0.00723 0.00757 1.91779 A22 1.94457 0.00009 -0.00020 -0.00542 -0.00561 1.93896 A23 1.86116 0.00039 0.00014 0.00398 0.00405 1.86521 A24 1.93467 -0.00004 -0.00052 -0.00820 -0.00872 1.92595 A25 1.86451 -0.00017 -0.00018 -0.00261 -0.00276 1.86175 A26 2.14248 -0.00127 0.00068 0.00935 0.01003 2.15251 A27 2.03482 -0.00398 -0.00036 -0.02271 -0.02307 2.01175 A28 2.10588 0.00525 -0.00033 0.01337 0.01304 2.11893 A29 2.06674 0.01205 -0.00068 0.03992 0.03869 2.10543 A30 2.15925 -0.00488 0.00022 -0.01727 -0.01761 2.14164 A31 2.05563 -0.00720 0.00041 -0.02587 -0.02600 2.02963 A32 1.88937 -0.00090 0.00035 -0.00955 -0.00919 1.88018 A33 1.96171 0.00203 -0.00012 0.00741 0.00727 1.96899 A34 1.89527 0.00014 0.00005 0.00341 0.00347 1.89873 A35 1.94368 -0.00245 0.00043 -0.00205 -0.00161 1.94208 A36 1.89368 0.00085 -0.00026 0.00310 0.00285 1.89653 A37 1.87855 0.00039 -0.00047 -0.00211 -0.00259 1.87596 A38 2.13207 0.00056 -0.00004 -0.00186 -0.00234 2.12974 A39 1.99000 0.00063 0.00011 0.00866 0.00834 1.99834 A40 2.16106 -0.00118 -0.00006 -0.00727 -0.00776 2.15331 A41 1.97514 0.00058 -0.00037 -0.00279 -0.00317 1.97197 A42 1.90408 0.00037 0.00016 -0.00046 -0.00032 1.90375 A43 1.94805 -0.00114 -0.00005 -0.00671 -0.00676 1.94129 A44 1.90140 -0.00032 -0.00067 -0.00494 -0.00563 1.89578 A45 1.84335 -0.00015 0.00078 0.01336 0.01415 1.85750 A46 1.88913 0.00066 0.00016 0.00198 0.00214 1.89127 A47 1.64663 0.00202 -0.00077 -0.01297 -0.01374 1.63289 A48 2.12443 -0.00017 -0.00028 -0.00541 -0.00600 2.11844 A49 2.06447 -0.00024 0.00013 0.00157 0.00137 2.06584 A50 2.07678 0.00030 0.00012 -0.00418 -0.00437 2.07241 A51 2.02923 -0.00110 0.00004 -0.00629 -0.00626 2.02297 A52 1.92754 0.00053 -0.00009 0.00580 0.00572 1.93326 A53 1.88805 0.00004 0.00016 -0.00443 -0.00429 1.88375 A54 1.86840 0.00030 0.00004 0.00307 0.00312 1.87152 A55 1.86837 0.00041 -0.00025 0.00074 0.00046 1.86883 A56 1.87615 -0.00014 0.00012 0.00152 0.00164 1.87779 A57 2.15492 -0.00091 -0.00010 -0.00389 -0.00400 2.15092 A58 1.97541 0.00013 0.00011 0.00194 0.00203 1.97744 A59 2.15285 0.00078 -0.00001 0.00197 0.00194 2.15479 A60 1.84938 0.00011 0.00014 0.00588 0.00602 1.85540 D1 -0.69666 0.00039 -0.00004 0.00620 0.00622 -0.69044 D2 -2.88728 -0.00032 0.00016 0.01260 0.01272 -2.87456 D3 1.29758 -0.00023 -0.00041 -0.00332 -0.00373 1.29385 D4 -2.77285 0.00054 0.00016 0.01338 0.01358 -2.75927 D5 1.31971 -0.00018 0.00035 0.01978 0.02008 1.33979 D6 -0.77862 -0.00008 -0.00021 0.00386 0.00363 -0.77499 D7 0.43730 0.00049 -0.00115 -0.04387 -0.04499 0.39231 D8 -2.72840 -0.00050 0.00003 -0.03062 -0.03058 -2.75898 D9 2.57321 -0.00004 -0.00147 -0.05823 -0.05969 2.51352 D10 -0.59249 -0.00102 -0.00029 -0.04498 -0.04528 -0.63777 D11 -1.66510 0.00070 -0.00096 -0.03901 -0.03999 -1.70509 D12 1.45238 -0.00029 0.00021 -0.02575 -0.02558 1.42681 D13 -2.80653 -0.00028 -0.00228 -0.07190 -0.07420 -2.88073 D14 -0.71411 -0.00031 -0.00190 -0.06354 -0.06545 -0.77956 D15 1.28857 -0.00035 -0.00210 -0.06755 -0.06967 1.21890 D16 1.36508 0.00050 -0.00168 -0.05150 -0.05315 1.31193 D17 -2.82569 0.00047 -0.00130 -0.04315 -0.04441 -2.87010 D18 -0.82301 0.00042 -0.00150 -0.04715 -0.04862 -0.87163 D19 -0.64555 -0.00020 -0.00193 -0.06274 -0.06470 -0.71024 D20 1.44687 -0.00023 -0.00154 -0.05439 -0.05596 1.39092 D21 -2.83364 -0.00028 -0.00175 -0.05840 -0.06017 -2.89381 D22 -3.10620 0.00047 -0.00059 -0.00806 -0.00869 -3.11489 D23 0.01200 -0.00051 0.00054 0.00464 0.00522 0.01722 D24 2.90857 0.00004 -0.00004 0.00853 0.00851 2.91708 D25 0.85436 -0.00028 -0.00068 -0.00417 -0.00487 0.84949 D26 -1.20378 -0.00001 -0.00060 -0.00221 -0.00280 -1.20658 D27 0.81876 -0.00001 -0.00042 -0.00026 -0.00067 0.81810 D28 -1.23545 -0.00033 -0.00106 -0.01296 -0.01405 -1.24950 D29 2.98960 -0.00007 -0.00098 -0.01100 -0.01198 2.97762 D30 -1.19822 0.00020 -0.00008 0.00714 0.00707 -1.19114 D31 3.03076 -0.00012 -0.00072 -0.00556 -0.00631 3.02445 D32 0.97262 0.00014 -0.00064 -0.00360 -0.00424 0.96838 D33 -0.62715 -0.00076 0.00546 0.00420 0.00966 -0.61749 D34 2.50971 0.00048 0.00505 0.00760 0.01264 2.52235 D35 1.45645 -0.00079 0.00623 0.01847 0.02472 1.48116 D36 -1.68988 0.00046 0.00582 0.02186 0.02770 -1.66218 D37 -2.80354 -0.00078 0.00583 0.01338 0.01922 -2.78433 D38 0.33332 0.00047 0.00542 0.01678 0.02220 0.35551 D39 3.09940 -0.00080 0.00041 -0.02689 -0.02651 3.07289 D40 0.01927 -0.00002 0.00157 0.03713 0.03872 0.05799 D41 -0.04682 0.00041 0.00000 -0.02358 -0.02360 -0.07041 D42 -3.12695 0.00118 0.00116 0.04044 0.04163 -3.08532 D43 -2.97233 0.00053 -0.00091 0.09276 0.09181 -2.88051 D44 1.15671 0.00294 -0.00161 0.09721 0.09558 1.25228 D45 -0.91965 0.00112 -0.00099 0.09305 0.09201 -0.82764 D46 0.11149 -0.00016 -0.00200 0.03270 0.03073 0.14222 D47 -2.04267 0.00224 -0.00271 0.03715 0.03449 -2.00817 D48 2.16416 0.00042 -0.00209 0.03299 0.03093 2.19509 D49 -0.17972 -0.00012 0.00325 0.01499 0.01827 -0.16145 D50 2.95164 0.00053 0.00085 -0.03473 -0.03393 2.91771 D51 1.98528 0.00019 0.00362 0.01635 0.02001 2.00529 D52 -1.16655 0.00084 0.00121 -0.03337 -0.03218 -1.19873 D53 -2.23341 -0.00025 0.00314 0.01449 0.01766 -2.21575 D54 0.89795 0.00040 0.00073 -0.03523 -0.03453 0.86342 D55 -2.40964 -0.00195 -0.00618 0.12977 0.12359 -2.28605 D56 -0.28989 -0.00170 -0.00717 0.12127 0.11410 -0.17579 D57 1.79695 -0.00135 -0.00689 0.11925 0.11236 1.90931 D58 1.75005 -0.00045 -0.00684 0.13833 0.13149 1.88154 D59 -2.41338 -0.00021 -0.00784 0.12983 0.12200 -2.29138 D60 -0.32655 0.00015 -0.00756 0.12782 0.12026 -0.20629 D61 -0.32351 -0.00031 -0.00649 0.13705 0.13055 -0.19296 D62 1.79624 -0.00006 -0.00748 0.12855 0.12106 1.91730 D63 -2.40011 0.00029 -0.00721 0.12653 0.11932 -2.28079 D64 3.02349 -0.00098 0.00131 -0.00938 -0.00816 3.01533 D65 0.08396 -0.00034 0.00146 0.03678 0.03820 0.12216 D66 -0.12853 -0.00031 -0.00114 -0.06000 -0.06111 -0.18964 D67 -3.06806 0.00033 -0.00099 -0.01385 -0.01475 -3.08281 D68 1.19492 -0.00004 0.00477 -0.04146 -0.03669 1.15823 D69 -0.92634 -0.00067 0.00529 -0.03549 -0.03022 -0.95656 D70 -2.95220 -0.00121 0.00502 -0.04236 -0.03733 -2.98953 D71 -1.62468 0.00029 0.00368 -0.02046 -0.01684 -1.64152 D72 2.52569 0.00028 0.00368 -0.02462 -0.02098 2.50471 D73 0.47685 0.00012 0.00350 -0.02710 -0.02363 0.45322 D74 1.31346 -0.00041 0.00353 -0.06629 -0.06272 1.25073 D75 -0.81935 -0.00043 0.00353 -0.07044 -0.06687 -0.88622 D76 -2.86820 -0.00058 0.00335 -0.07293 -0.06952 -2.93772 D77 -3.03811 -0.00026 0.00062 -0.00035 0.00028 -3.03783 D78 0.10120 -0.00009 0.00097 0.01031 0.01128 0.11248 D79 -0.87448 -0.00010 0.00055 0.00534 0.00590 -0.86859 D80 2.26482 0.00008 0.00091 0.01601 0.01691 2.28173 D81 1.13303 0.00009 0.00058 0.00893 0.00952 1.14255 D82 -2.01085 0.00026 0.00094 0.01960 0.02053 -1.99032 D83 3.12881 -0.00011 -0.00041 -0.00731 -0.00774 3.12107 D84 -0.01507 0.00007 -0.00006 0.00333 0.00329 -0.01178 Item Value Threshold Converged? Maximum Force 0.012053 0.002500 NO RMS Force 0.001528 0.001667 YES Maximum Displacement 0.371559 0.010000 NO RMS Displacement 0.107896 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458172 0.000000 3 C 2.388673 1.526481 0.000000 4 O 2.688287 2.425409 1.211861 0.000000 5 O 3.583119 2.408631 1.352173 2.246439 0.000000 6 C 2.452577 1.544073 2.593610 3.666315 2.850359 7 C 3.835164 2.599522 3.312701 4.518287 2.977438 8 C 4.939606 3.927841 4.741931 5.929877 4.354361 9 O 5.060095 4.344971 5.408032 6.538633 5.263653 10 N 6.131396 5.000102 5.539048 6.731673 4.846048 11 C 7.343254 6.318331 6.936549 8.121432 6.264050 12 C 8.536066 7.378432 7.796378 8.972182 6.920646 13 O 8.553908 7.283690 7.486622 8.627684 6.462407 14 C 7.627983 6.801670 7.408156 8.525226 6.817506 15 S 8.473911 7.850924 8.693452 9.796850 8.293723 16 N 9.729820 8.623721 9.120588 10.303493 8.276870 17 C 10.982209 9.809794 10.178188 11.341394 9.222258 18 C 11.756201 10.627435 10.893113 12.014134 9.891923 19 O 12.891867 11.733803 11.932272 13.035651 10.877910 20 O 11.179583 10.144703 10.411680 11.504044 9.463925 21 H 1.017606 2.035469 2.416887 2.251828 3.754887 22 H 1.016498 2.040665 3.261745 3.609759 4.394441 23 H 2.157794 1.110297 2.092763 2.930235 2.784842 24 H 4.235267 3.228665 1.870058 2.264939 0.976849 25 H 2.553598 2.146346 3.486678 4.446035 3.918763 26 H 2.778030 2.170268 2.773482 3.723244 2.924980 27 H 4.040721 2.774947 3.598296 4.766701 3.366903 28 H 4.300499 2.943773 3.125116 4.312934 2.362844 29 H 6.380974 5.116155 5.404327 6.577007 4.508040 30 H 7.501667 6.544678 7.355438 8.553970 6.817894 31 H 6.803373 6.069570 6.648175 7.715085 6.142235 32 H 8.448053 7.580970 8.026487 9.114977 7.311673 33 H 9.831353 8.830886 9.457798 10.644969 8.722604 34 H 11.712107 10.552478 11.005889 12.186809 10.091600 35 H 10.878516 9.621988 9.872145 11.014948 8.836361 36 H 11.885984 10.876610 11.075048 12.131031 10.104983 37 H 7.473368 6.953718 7.961369 9.052246 7.736238 6 7 8 9 10 6 C 0.000000 7 C 1.533267 0.000000 8 C 2.532983 1.526344 0.000000 9 O 2.894318 2.431090 1.231081 0.000000 10 N 3.684014 2.442280 1.363348 2.263510 0.000000 11 C 4.911679 3.798684 2.438465 2.747968 1.443083 12 C 6.087704 4.800061 3.689112 4.218999 2.405093 13 O 6.149818 4.772279 3.998622 4.809997 2.652086 14 C 5.290870 4.543894 3.151778 3.107439 2.507394 15 S 6.314426 5.753635 4.255912 3.683880 3.959197 16 N 7.288314 6.039036 4.806303 5.100447 3.635058 17 C 8.535547 7.223587 6.107449 6.503823 4.851635 18 C 9.309230 8.102003 6.974285 7.351563 5.696453 19 O 10.448880 9.216063 8.138955 8.550094 6.838305 20 O 8.764960 7.710750 6.533421 6.832708 5.327718 21 H 3.327976 4.610994 5.833844 6.037793 6.970009 22 H 2.787726 4.092119 5.050679 4.980883 6.335915 23 H 2.165750 2.702288 4.086731 4.549729 5.127108 24 H 3.789511 3.918796 5.248458 6.190907 5.615958 25 H 1.094910 2.139883 2.646552 2.523211 3.972413 26 H 1.095547 2.172831 2.852916 3.180950 3.831203 27 H 2.169683 1.099842 2.124533 2.886530 2.959208 28 H 2.180616 1.093988 2.165139 3.280214 2.528718 29 H 3.990445 2.617444 2.093839 3.185021 1.014931 30 H 5.155308 4.076724 2.647796 2.607118 2.074749 31 H 4.554032 4.053350 2.810719 2.753806 2.508002 32 H 6.105632 5.321523 4.041152 4.155131 3.172804 33 H 7.423008 6.291596 4.917259 4.962812 3.922820 34 H 9.282446 7.953062 6.798897 7.093746 5.620411 35 H 8.457709 7.065070 6.134499 6.714698 4.826506 36 H 9.502375 8.505999 7.361528 7.657601 6.171292 37 H 5.450705 5.044257 3.591964 2.720018 3.722130 11 12 13 14 15 11 C 0.000000 12 C 1.534206 0.000000 13 O 2.419105 1.226081 0.000000 14 C 1.565918 2.559128 3.473215 0.000000 15 S 2.843056 3.802579 4.939712 1.838977 0.000000 16 N 2.440301 1.365346 2.282384 3.078225 3.749796 17 C 3.802549 2.449332 2.807142 4.357534 5.013843 18 C 4.626068 3.381725 3.658188 4.727169 5.364695 19 O 5.815574 4.509465 4.624027 5.920774 6.509026 20 O 4.236170 3.311108 3.747709 3.923358 4.586843 21 H 8.236711 9.364720 9.294028 8.557789 9.464888 22 H 7.462621 8.724235 8.843399 7.782638 8.442511 23 H 6.455916 7.434248 7.299262 7.162511 8.181739 24 H 7.013460 7.550404 6.982246 7.532640 9.081738 25 H 4.999132 6.328506 6.581844 5.295093 6.011778 26 H 4.976266 6.154950 6.224963 5.064700 6.158258 27 H 4.240880 5.131372 5.067432 5.229104 6.311997 28 H 3.968582 4.694836 4.409993 4.734412 6.194262 29 H 2.099988 2.428825 2.173956 3.205154 4.808020 30 H 1.096649 2.152493 3.144259 2.164864 2.704594 31 H 2.180026 3.344754 4.038383 1.088932 2.417928 32 H 2.210897 2.563782 3.363154 1.093569 2.390636 33 H 2.537295 2.050817 3.165969 2.849608 3.022554 34 H 4.510417 3.284462 3.721424 5.106003 5.458536 35 H 4.054308 2.542603 2.402391 4.843011 5.769753 36 H 5.129958 4.246332 4.583024 4.661099 5.263677 37 H 2.959782 4.270167 5.339738 2.348510 1.351043 16 17 18 19 20 16 N 0.000000 17 C 1.443267 0.000000 18 C 2.518793 1.527867 0.000000 19 O 3.643704 2.412491 1.208773 0.000000 20 O 2.696322 2.404847 1.348658 2.253375 0.000000 21 H 10.593523 11.806817 12.579485 13.693901 12.021517 22 H 9.847343 11.147949 11.997436 13.155635 11.451996 23 H 8.656322 9.811944 10.758559 11.848233 10.405806 24 H 8.915319 9.770018 10.365911 11.295652 9.942716 25 H 7.410642 8.742713 9.558737 10.733461 8.996015 26 H 7.358440 8.586871 9.193057 10.325239 8.515817 27 H 6.310375 7.459737 8.495739 9.586180 8.256689 28 H 6.024127 7.068121 7.863577 8.918225 7.495925 29 H 3.779539 4.776802 5.609310 6.672462 5.355961 30 H 2.637065 4.057577 5.065886 6.241009 4.811623 31 H 4.085270 5.338912 5.650254 6.823511 4.759921 32 H 2.903829 3.930137 3.979952 5.128412 3.004767 33 H 1.013416 2.125235 2.942802 4.061008 2.898208 34 H 2.097954 1.094571 2.126783 2.659544 3.163553 35 H 2.061714 1.093542 2.124016 2.746803 3.059048 36 H 3.668865 3.230950 1.874212 2.290510 0.976757 37 H 4.474748 5.862667 6.440020 7.617744 5.756824 21 22 23 24 25 21 H 0.000000 22 H 1.647539 0.000000 23 H 2.537320 2.368638 0.000000 24 H 4.218642 5.116138 3.589295 0.000000 25 H 3.548956 2.502052 2.598054 4.854048 0.000000 26 H 3.605449 3.305978 3.063017 3.739655 1.746887 27 H 4.737798 4.131970 2.419011 4.291229 2.550686 28 H 4.933726 4.755997 3.097237 3.194127 3.057212 29 H 7.124244 6.691801 5.187809 5.172715 4.499571 30 H 8.427288 7.472976 6.569674 7.638276 5.041409 31 H 7.725237 7.017164 6.562490 6.852329 4.586906 32 H 9.342096 8.684997 7.978323 7.931158 6.224764 33 H 10.743747 9.876637 8.899398 9.419349 7.405769 34 H 12.552616 11.805519 10.484204 10.673388 9.410106 35 H 11.643277 11.095456 9.566113 9.320237 8.776665 36 H 12.714402 12.198623 11.192221 10.529046 9.759451 37 H 8.482797 7.334816 7.249083 8.596358 4.977931 26 27 28 29 30 26 H 0.000000 27 H 3.077826 0.000000 28 H 2.497589 1.759766 0.000000 29 H 4.135775 3.059719 2.292142 0.000000 30 H 5.382646 4.311891 4.475918 2.837962 0.000000 31 H 4.176383 4.894823 4.256865 3.226902 2.820058 32 H 5.777996 6.045292 5.326109 3.614724 2.962017 33 H 7.477016 6.586345 6.427696 4.299888 2.469041 34 H 9.408635 8.087909 7.881638 5.612703 4.528097 35 H 8.552543 7.239200 6.783492 4.532587 4.410939 36 H 9.174330 9.105485 8.242697 6.168781 5.742109 37 H 5.415596 5.528570 5.685510 4.701494 2.568703 31 32 33 34 35 31 H 0.000000 32 H 1.769727 0.000000 33 H 3.929730 2.783936 0.000000 34 H 6.141810 4.773007 2.462346 0.000000 35 H 5.720423 4.450137 2.970365 1.765600 0.000000 36 H 5.406798 3.655382 3.828811 3.893675 3.807639 37 H 2.536610 3.270605 3.837267 6.282549 6.495396 36 37 36 H 0.000000 37 H 6.494042 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.070138 1.005897 0.061152 2 6 0 -5.062643 0.022658 -0.318929 3 6 0 -5.419723 -1.264293 0.420258 4 8 0 -6.526643 -1.526946 0.837808 5 8 0 -4.374922 -2.110758 0.562589 6 6 0 -3.655444 0.584627 -0.022042 7 6 0 -2.496268 -0.167607 -0.686393 8 6 0 -1.191169 0.619877 -0.606944 9 8 0 -1.136188 1.847427 -0.682162 10 7 0 -0.066480 -0.132874 -0.442144 11 6 0 1.237640 0.484972 -0.437244 12 6 0 2.281343 -0.625579 -0.613733 13 8 0 1.981567 -1.813410 -0.564056 14 6 0 1.509448 1.319146 0.859820 15 16 0 2.152326 3.005669 0.507426 16 7 0 3.538842 -0.179775 -0.903776 17 6 0 4.664424 -1.082063 -0.948059 18 6 0 5.472949 -1.204583 0.342543 19 8 0 6.498707 -1.838858 0.424084 20 8 0 4.922438 -0.544176 1.381618 21 1 0 -6.980773 0.554063 0.107126 22 1 0 -6.115750 1.740950 -0.639480 23 1 0 -5.103360 -0.264330 -1.390721 24 1 0 -4.731497 -2.895712 1.021868 25 1 0 -3.630489 1.620290 -0.376451 26 1 0 -3.505018 0.636876 1.061870 27 1 0 -2.712426 -0.320257 -1.753926 28 1 0 -2.368387 -1.161230 -0.246883 29 1 0 -0.083249 -1.147530 -0.425419 30 1 0 1.306933 1.170486 -1.290418 31 1 0 0.582907 1.411196 1.424462 32 1 0 2.253385 0.831236 1.495741 33 1 0 3.714859 0.817785 -0.873692 34 1 0 5.361571 -0.794271 -1.741310 35 1 0 4.286594 -2.080230 -1.186263 36 1 0 5.505319 -0.705124 2.148689 37 1 0 1.003579 3.413204 -0.075335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5904393 0.1003049 0.0903336 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1685.6059401156 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13067996 A.U. after 13 cycles Convg = 0.4206D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003749210 RMS 0.000941293 Step number 33 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.81D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00010 0.00131 0.00252 0.00422 0.00500 Eigenvalues --- 0.00759 0.00886 0.01042 0.01342 0.01528 Eigenvalues --- 0.01698 0.01796 0.02046 0.02490 0.02991 Eigenvalues --- 0.03165 0.03491 0.03542 0.03970 0.03981 Eigenvalues --- 0.04218 0.04284 0.04314 0.04475 0.04713 Eigenvalues --- 0.04937 0.05029 0.05133 0.05439 0.05529 Eigenvalues --- 0.05670 0.05774 0.06324 0.07017 0.07269 Eigenvalues --- 0.07512 0.08850 0.09663 0.10822 0.11830 Eigenvalues --- 0.12702 0.12952 0.13918 0.14065 0.15571 Eigenvalues --- 0.16002 0.16015 0.16059 0.16248 0.16518 Eigenvalues --- 0.17351 0.18482 0.18722 0.19682 0.20041 Eigenvalues --- 0.21427 0.21919 0.22386 0.22992 0.23445 Eigenvalues --- 0.24288 0.24559 0.24993 0.25173 0.25562 Eigenvalues --- 0.25669 0.26685 0.26830 0.27289 0.27742 Eigenvalues --- 0.29367 0.31778 0.33644 0.34173 0.34219 Eigenvalues --- 0.34300 0.34301 0.34313 0.34375 0.34573 Eigenvalues --- 0.34582 0.34672 0.35026 0.36222 0.36613 Eigenvalues --- 0.38206 0.38646 0.39813 0.43869 0.43908 Eigenvalues --- 0.44944 0.47164 0.52282 0.60038 0.61511 Eigenvalues --- 0.63512 0.67421 0.70363 0.75010 0.76674 Eigenvalues --- 0.92324 0.92527 0.93947 0.94102 1.00374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.943 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.05213797 RMS(Int)= 0.00092566 Iteration 2 RMS(Cart)= 0.00142431 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00002174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75555 0.00259 0.00000 0.00264 0.00264 2.75819 R2 1.92300 -0.00000 0.00000 0.00010 0.00010 1.92310 R3 1.92090 0.00053 0.00000 0.00048 0.00048 1.92138 R4 2.88463 0.00209 0.00000 0.00072 0.00072 2.88535 R5 2.91787 -0.00159 0.00000 -0.00322 -0.00322 2.91466 R6 2.09816 0.00024 0.00000 0.00041 0.00041 2.09856 R7 2.29009 -0.00049 0.00000 -0.00028 -0.00028 2.28981 R8 2.55524 0.00186 0.00000 0.00165 0.00165 2.55689 R9 1.84598 -0.00014 0.00000 -0.00092 -0.00092 1.84506 R10 2.89746 0.00014 0.00000 0.00175 0.00175 2.89921 R11 2.06908 0.00014 0.00000 0.00001 0.00001 2.06909 R12 2.07028 0.00020 0.00000 0.00009 0.00009 2.07037 R13 2.88437 -0.00040 0.00000 -0.00234 -0.00234 2.88204 R14 2.07840 0.00045 0.00000 0.00028 0.00028 2.07868 R15 2.06734 -0.00087 0.00000 -0.00049 -0.00049 2.06685 R16 2.32641 0.00030 0.00000 0.00119 0.00119 2.32760 R17 2.57635 -0.00118 0.00000 -0.00205 -0.00205 2.57430 R18 2.72703 0.00072 0.00000 -0.00036 -0.00036 2.72667 R19 1.91794 -0.00098 0.00000 -0.00082 -0.00082 1.91712 R20 2.89923 -0.00083 0.00000 -0.00285 -0.00285 2.89638 R21 2.95916 -0.00037 0.00000 0.00106 0.00106 2.96021 R22 2.07237 -0.00041 0.00000 -0.00069 -0.00069 2.07167 R23 2.31696 0.00083 0.00000 0.00063 0.00063 2.31759 R24 2.58013 -0.00171 0.00000 -0.00215 -0.00215 2.57798 R25 3.47516 0.00039 0.00000 0.00256 0.00256 3.47773 R26 2.05778 0.00061 0.00000 -0.00067 -0.00067 2.05711 R27 2.06655 0.00009 0.00000 -0.00038 -0.00038 2.06617 R28 2.55310 -0.00001 0.00000 -0.00063 -0.00063 2.55247 R29 2.72738 0.00067 0.00000 -0.00098 -0.00098 2.72640 R30 1.91508 -0.00007 0.00000 0.00034 0.00034 1.91542 R31 2.88725 -0.00047 0.00000 -0.00089 -0.00089 2.88636 R32 2.06844 -0.00012 0.00000 0.00006 0.00006 2.06850 R33 2.06650 0.00006 0.00000 -0.00004 -0.00004 2.06645 R34 2.28425 0.00007 0.00000 -0.00012 -0.00012 2.28413 R35 2.54859 0.00313 0.00000 0.00195 0.00195 2.55054 R36 1.84580 -0.00054 0.00000 -0.00120 -0.00120 1.84461 A1 1.90782 0.00063 0.00000 0.00066 0.00066 1.90847 A2 1.91659 0.00062 0.00000 0.00187 0.00187 1.91846 A3 1.88816 -0.00030 0.00000 -0.00012 -0.00012 1.88804 A4 1.85526 0.00159 0.00000 0.00610 0.00610 1.86136 A5 1.91150 -0.00132 0.00000 0.00103 0.00102 1.91252 A6 1.98293 -0.00001 0.00000 -0.00169 -0.00170 1.98124 A7 2.01188 0.00018 0.00000 -0.00041 -0.00042 2.01146 A8 1.81414 0.00011 0.00000 0.00025 0.00024 1.81439 A9 1.88925 -0.00042 0.00000 -0.00525 -0.00525 1.88400 A10 2.16910 0.00014 0.00000 0.00079 0.00078 2.16988 A11 1.98013 0.00221 0.00000 0.00171 0.00170 1.98183 A12 2.13392 -0.00237 0.00000 -0.00254 -0.00255 2.13137 A13 1.84468 0.00076 0.00000 0.00129 0.00129 1.84597 A14 2.01211 0.00230 0.00000 -0.00047 -0.00047 2.01164 A15 1.87842 -0.00104 0.00000 -0.00127 -0.00127 1.87714 A16 1.90999 -0.00129 0.00000 -0.00095 -0.00095 1.90904 A17 1.88239 -0.00089 0.00000 -0.00202 -0.00203 1.88037 A18 1.92653 0.00012 0.00000 0.00216 0.00216 1.92870 A19 1.84628 0.00065 0.00000 0.00275 0.00275 1.84903 A20 1.95062 -0.00163 0.00000 -0.00387 -0.00388 1.94675 A21 1.91779 -0.00016 0.00000 -0.00287 -0.00289 1.91490 A22 1.93896 0.00089 0.00000 0.00174 0.00175 1.94070 A23 1.86521 0.00065 0.00000 -0.00161 -0.00163 1.86358 A24 1.92595 0.00057 0.00000 0.00474 0.00474 1.93069 A25 1.86175 -0.00029 0.00000 0.00196 0.00196 1.86371 A26 2.15251 -0.00164 0.00000 -0.00453 -0.00453 2.14798 A27 2.01175 0.00134 0.00000 0.00672 0.00672 2.01847 A28 2.11893 0.00029 0.00000 -0.00219 -0.00219 2.11673 A29 2.10543 0.00027 0.00000 -0.00477 -0.00491 2.10052 A30 2.14164 0.00025 0.00000 0.00397 0.00384 2.14548 A31 2.02963 -0.00054 0.00000 0.00408 0.00394 2.03357 A32 1.88018 0.00085 0.00000 0.00192 0.00191 1.88209 A33 1.96899 -0.00065 0.00000 -0.00414 -0.00414 1.96484 A34 1.89873 0.00016 0.00000 0.00078 0.00079 1.89952 A35 1.94208 -0.00086 0.00000 -0.00020 -0.00020 1.94188 A36 1.89653 -0.00029 0.00000 -0.00065 -0.00065 1.89588 A37 1.87596 0.00080 0.00000 0.00237 0.00237 1.87833 A38 2.12974 0.00178 0.00000 0.00038 0.00029 2.13003 A39 1.99834 -0.00254 0.00000 -0.00250 -0.00259 1.99575 A40 2.15331 0.00092 0.00000 0.00352 0.00343 2.15674 A41 1.97197 0.00169 0.00000 -0.00128 -0.00128 1.97069 A42 1.90375 -0.00077 0.00000 -0.00042 -0.00042 1.90333 A43 1.94129 0.00073 0.00000 0.00359 0.00358 1.94488 A44 1.89578 0.00041 0.00000 0.00104 0.00104 1.89681 A45 1.85750 -0.00202 0.00000 -0.00462 -0.00462 1.85288 A46 1.89127 -0.00011 0.00000 0.00174 0.00173 1.89301 A47 1.63289 0.00375 0.00000 0.00792 0.00792 1.64081 A48 2.11844 0.00084 0.00000 0.00176 0.00176 2.12020 A49 2.06584 -0.00097 0.00000 -0.00315 -0.00316 2.06268 A50 2.07241 0.00004 0.00000 0.00249 0.00248 2.07490 A51 2.02297 0.00041 0.00000 0.00246 0.00246 2.02542 A52 1.93326 -0.00019 0.00000 -0.00186 -0.00186 1.93140 A53 1.88375 -0.00028 0.00000 0.00143 0.00142 1.88517 A54 1.87152 -0.00005 0.00000 -0.00136 -0.00136 1.87016 A55 1.86883 0.00008 0.00000 -0.00026 -0.00027 1.86857 A56 1.87779 0.00003 0.00000 -0.00054 -0.00054 1.87725 A57 2.15092 -0.00025 0.00000 0.00016 0.00015 2.15107 A58 1.97744 -0.00038 0.00000 -0.00016 -0.00016 1.97728 A59 2.15479 0.00063 0.00000 0.00003 0.00003 2.15483 A60 1.85540 -0.00067 0.00000 -0.00211 -0.00211 1.85329 D1 -0.69044 -0.00004 0.00000 -0.00465 -0.00464 -0.69508 D2 -2.87456 -0.00047 0.00000 -0.00867 -0.00867 -2.88323 D3 1.29385 0.00104 0.00000 -0.00152 -0.00152 1.29233 D4 -2.75927 -0.00043 0.00000 -0.00601 -0.00600 -2.76528 D5 1.33979 -0.00085 0.00000 -0.01003 -0.01004 1.32976 D6 -0.77499 0.00066 0.00000 -0.00288 -0.00288 -0.77787 D7 0.39231 0.00131 0.00000 0.02656 0.02656 0.41887 D8 -2.75898 -0.00054 0.00000 0.02125 0.02125 -2.73773 D9 2.51352 0.00090 0.00000 0.03208 0.03209 2.54560 D10 -0.63777 -0.00095 0.00000 0.02677 0.02677 -0.61100 D11 -1.70509 0.00055 0.00000 0.02558 0.02557 -1.67952 D12 1.42681 -0.00130 0.00000 0.02026 0.02026 1.44707 D13 -2.88073 0.00146 0.00000 0.01758 0.01758 -2.86315 D14 -0.77956 0.00104 0.00000 0.01375 0.01375 -0.76582 D15 1.21890 0.00060 0.00000 0.01582 0.01582 1.23472 D16 1.31193 0.00027 0.00000 0.00917 0.00918 1.32110 D17 -2.87010 -0.00015 0.00000 0.00534 0.00535 -2.86475 D18 -0.87163 -0.00059 0.00000 0.00742 0.00742 -0.86422 D19 -0.71024 0.00032 0.00000 0.01270 0.01270 -0.69755 D20 1.39092 -0.00010 0.00000 0.00887 0.00887 1.39978 D21 -2.89381 -0.00054 0.00000 0.01094 0.01094 -2.88286 D22 -3.11489 0.00090 0.00000 0.00369 0.00368 -3.11121 D23 0.01722 -0.00089 0.00000 -0.00148 -0.00148 0.01574 D24 2.91708 -0.00047 0.00000 -0.00506 -0.00505 2.91203 D25 0.84949 -0.00017 0.00000 0.00125 0.00124 0.85073 D26 -1.20658 -0.00026 0.00000 -0.00044 -0.00043 -1.20701 D27 0.81810 0.00002 0.00000 -0.00163 -0.00163 0.81647 D28 -1.24950 0.00033 0.00000 0.00467 0.00467 -1.24483 D29 2.97762 0.00023 0.00000 0.00299 0.00299 2.98061 D30 -1.19114 -0.00032 0.00000 -0.00492 -0.00491 -1.19606 D31 3.02445 -0.00002 0.00000 0.00139 0.00138 3.02583 D32 0.96838 -0.00011 0.00000 -0.00030 -0.00030 0.96809 D33 -0.61749 0.00002 0.00000 -0.01809 -0.01809 -0.63558 D34 2.52235 0.00057 0.00000 -0.01744 -0.01744 2.50491 D35 1.48116 -0.00071 0.00000 -0.02489 -0.02489 1.45627 D36 -1.66218 -0.00016 0.00000 -0.02425 -0.02425 -1.68643 D37 -2.78433 -0.00039 0.00000 -0.02104 -0.02103 -2.80536 D38 0.35551 0.00016 0.00000 -0.02039 -0.02039 0.33512 D39 3.07289 -0.00087 0.00000 0.01391 0.01391 3.08681 D40 0.05799 -0.00063 0.00000 -0.01832 -0.01833 0.03966 D41 -0.07041 -0.00033 0.00000 0.01454 0.01454 -0.05587 D42 -3.08532 -0.00009 0.00000 -0.01769 -0.01770 -3.10302 D43 -2.88051 -0.00036 0.00000 -0.03269 -0.03269 -2.91321 D44 1.25228 0.00055 0.00000 -0.03108 -0.03108 1.22120 D45 -0.82764 -0.00015 0.00000 -0.03198 -0.03198 -0.85963 D46 0.14222 -0.00054 0.00000 -0.00241 -0.00241 0.13981 D47 -2.00817 0.00038 0.00000 -0.00080 -0.00080 -2.00897 D48 2.19509 -0.00033 0.00000 -0.00170 -0.00170 2.19339 D49 -0.16145 -0.00076 0.00000 -0.00469 -0.00468 -0.16613 D50 2.91771 0.00201 0.00000 0.01977 0.01976 2.93748 D51 2.00529 -0.00155 0.00000 -0.00870 -0.00869 1.99660 D52 -1.19873 0.00122 0.00000 0.01576 0.01575 -1.18298 D53 -2.21575 -0.00126 0.00000 -0.00632 -0.00631 -2.22206 D54 0.86342 0.00151 0.00000 0.01814 0.01813 0.88155 D55 -2.28605 -0.00144 0.00000 -0.07215 -0.07215 -2.35820 D56 -0.17579 -0.00034 0.00000 -0.07197 -0.07197 -0.24775 D57 1.90931 -0.00052 0.00000 -0.06788 -0.06787 1.84144 D58 1.88154 -0.00145 0.00000 -0.07155 -0.07155 1.80999 D59 -2.29138 -0.00036 0.00000 -0.07137 -0.07137 -2.36275 D60 -0.20629 -0.00054 0.00000 -0.06727 -0.06727 -0.27356 D61 -0.19296 -0.00110 0.00000 -0.07211 -0.07211 -0.26507 D62 1.91730 -0.00001 0.00000 -0.07193 -0.07193 1.84537 D63 -2.28079 -0.00019 0.00000 -0.06783 -0.06783 -2.34862 D64 3.01533 -0.00168 0.00000 -0.00498 -0.00500 3.01033 D65 0.12216 -0.00129 0.00000 -0.01036 -0.01037 0.11179 D66 -0.18964 0.00117 0.00000 0.01973 0.01974 -0.16991 D67 -3.08281 0.00156 0.00000 0.01434 0.01436 -3.06845 D68 1.15823 -0.00089 0.00000 0.02186 0.02185 1.18008 D69 -0.95656 -0.00131 0.00000 0.02249 0.02249 -0.93406 D70 -2.98953 -0.00033 0.00000 0.02237 0.02237 -2.96716 D71 -1.64152 0.00019 0.00000 0.01118 0.01118 -1.63034 D72 2.50471 0.00010 0.00000 0.01267 0.01266 2.51738 D73 0.45322 0.00034 0.00000 0.01352 0.01352 0.46673 D74 1.25073 -0.00034 0.00000 0.01581 0.01581 1.26654 D75 -0.88622 -0.00043 0.00000 0.01729 0.01729 -0.86892 D76 -2.93772 -0.00019 0.00000 0.01814 0.01815 -2.91957 D77 -3.03783 0.00016 0.00000 -0.00103 -0.00103 -3.03886 D78 0.11248 -0.00012 0.00000 -0.00520 -0.00520 0.10729 D79 -0.86859 0.00015 0.00000 -0.00283 -0.00283 -0.87142 D80 2.28173 -0.00012 0.00000 -0.00700 -0.00700 2.27473 D81 1.14255 0.00020 0.00000 -0.00424 -0.00424 1.13831 D82 -1.99032 -0.00007 0.00000 -0.00841 -0.00841 -1.99873 D83 3.12107 0.00016 0.00000 0.00363 0.00363 3.12470 D84 -0.01178 -0.00011 0.00000 -0.00056 -0.00056 -0.01233 Item Value Threshold Converged? Maximum Force 0.003749 0.002500 NO RMS Force 0.000941 0.001667 YES Maximum Displacement 0.212216 0.010000 NO RMS Displacement 0.052308 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459569 0.000000 3 C 2.395533 1.526861 0.000000 4 O 2.703331 2.426121 1.211713 0.000000 5 O 3.586399 2.411007 1.353048 2.245517 0.000000 6 C 2.453173 1.542370 2.592141 3.672003 2.842122 7 C 3.834158 2.598473 3.316331 4.522573 2.984879 8 C 4.932343 3.922627 4.742580 5.934679 4.355529 9 O 5.045046 4.334325 5.404902 6.541183 5.261130 10 N 6.126700 4.998649 5.544587 6.741259 4.852894 11 C 7.326648 6.309347 6.936164 8.125847 6.266288 12 C 8.530690 7.382334 7.805673 8.984073 6.932225 13 O 8.561224 7.299384 7.504991 8.647010 6.481972 14 C 7.568254 6.755596 7.378641 8.504835 6.793711 15 S 8.508405 7.890309 8.739217 9.853702 8.331783 16 N 9.720945 8.627264 9.128378 10.313281 8.287117 17 C 10.978973 9.820469 10.192040 11.356365 9.238440 18 C 11.714533 10.602628 10.871240 11.994015 9.872362 19 O 12.852423 11.712232 11.912721 13.017096 10.860599 20 O 11.103349 10.087176 10.358482 11.454015 9.413691 21 H 1.017660 2.037191 2.428135 2.270314 3.765406 22 H 1.016751 2.043365 3.269203 3.623480 4.399793 23 H 2.158025 1.110512 2.093432 2.921862 2.797099 24 H 4.241070 3.230631 1.871340 2.264280 0.976362 25 H 2.547331 2.143905 3.484290 4.450056 3.911855 26 H 2.785325 2.168105 2.767888 3.734133 2.898307 27 H 4.031516 2.772025 3.603813 4.764816 3.390919 28 H 4.305588 2.944453 3.131740 4.320751 2.372799 29 H 6.383771 5.122146 5.414575 6.589228 4.519476 30 H 7.498860 6.547447 7.363488 8.565198 6.827588 31 H 6.707857 5.995437 6.611641 7.691862 6.124772 32 H 8.335597 7.484849 7.938946 9.034201 7.228333 33 H 9.806428 8.819889 9.452741 10.642721 8.721114 34 H 11.724334 10.579537 11.035378 12.216701 10.123441 35 H 10.898817 9.653876 9.907522 11.050955 8.874021 36 H 11.793544 10.805018 11.007166 12.065998 10.040345 37 H 7.575903 7.062128 8.082104 9.184590 7.851146 6 7 8 9 10 6 C 0.000000 7 C 1.534193 0.000000 8 C 2.529398 1.525108 0.000000 9 O 2.889903 2.427577 1.231712 0.000000 10 N 3.678962 2.445479 1.362262 2.261699 0.000000 11 C 4.898102 3.798671 2.433950 2.738401 1.442890 12 C 6.080384 4.810903 3.689932 4.214154 2.405379 13 O 6.149664 4.791847 4.004077 4.810585 2.653877 14 C 5.241105 4.520623 3.126767 3.068605 2.504264 15 S 6.356107 5.798987 4.301627 3.737729 3.987105 16 N 7.279240 6.050974 4.807468 5.094507 3.634765 17 C 8.529042 7.241194 6.110688 6.498951 4.852564 18 C 9.269655 8.095130 6.959079 7.329621 5.685840 19 O 10.410711 9.212080 8.125350 8.529330 6.828749 20 O 8.697082 7.681310 6.502103 6.795372 5.308237 21 H 3.329329 4.611383 5.828431 6.023361 6.969392 22 H 2.785308 4.083866 5.033999 4.953669 6.321825 23 H 2.160467 2.691055 4.073263 4.529253 5.120784 24 H 3.784374 3.926629 5.252621 6.192187 5.626652 25 H 1.094914 2.139180 2.639616 2.512090 3.963046 26 H 1.095592 2.175247 2.853059 3.187719 3.822813 27 H 2.168496 1.099991 2.122336 2.872245 2.971797 28 H 2.182494 1.093731 2.167277 3.282819 2.536037 29 H 3.987869 2.626891 2.094612 3.184917 1.014497 30 H 5.157736 4.083161 2.653719 2.613283 2.074873 31 H 4.473097 4.010493 2.756892 2.654603 2.511043 32 H 6.005253 5.260413 3.987724 4.098767 3.144235 33 H 7.402503 6.292375 4.910065 4.947611 3.917055 34 H 9.289841 7.982862 6.810663 7.095697 5.626418 35 H 8.469740 7.097551 6.148880 6.720741 4.836103 36 H 9.421769 8.468421 7.324760 7.614949 6.149316 37 H 5.566263 5.151735 3.695270 2.829004 3.797304 11 12 13 14 15 11 C 0.000000 12 C 1.532698 0.000000 13 O 2.418217 1.226414 0.000000 14 C 1.566478 2.558181 3.469269 0.000000 15 S 2.843482 3.757603 4.899287 1.840333 0.000000 16 N 2.436045 1.364206 2.283750 3.065307 3.661178 17 C 3.798707 2.449098 2.809979 4.343913 4.908580 18 C 4.619492 3.378164 3.645063 4.712795 5.255960 19 O 5.809337 4.506384 4.612577 5.906529 6.395029 20 O 4.227876 3.306630 3.726395 3.908631 4.488980 21 H 8.224873 9.366084 9.309495 8.504633 9.501878 22 H 7.435567 8.712135 8.847051 7.708233 8.464255 23 H 6.445604 7.444892 7.326297 7.116474 8.214110 24 H 7.020848 7.565265 7.003218 7.519839 9.124990 25 H 4.978577 6.316722 6.579551 5.228967 6.046842 26 H 4.957426 6.130527 6.200485 5.012826 6.204079 27 H 4.251990 5.168027 5.122353 5.212390 6.353153 28 H 3.975327 4.707393 4.427483 4.731663 6.244183 29 H 2.101932 2.433953 2.180859 3.204140 4.823587 30 H 1.096281 2.150421 3.144507 2.166878 2.717321 31 H 2.179946 3.365959 4.069983 1.088575 2.419722 32 H 2.213829 2.576086 3.351450 1.093371 2.387991 33 H 2.528487 2.048060 3.165330 2.829343 2.915970 34 H 4.506296 3.285532 3.732464 5.085272 5.335667 35 H 4.056698 2.547617 2.415386 4.841608 5.683839 36 H 5.121706 4.241521 4.559155 4.648080 5.168713 37 H 2.981951 4.253659 5.342605 2.357765 1.350712 16 17 18 19 20 16 N 0.000000 17 C 1.442750 0.000000 18 C 2.519886 1.527396 0.000000 19 O 3.644389 2.412108 1.208710 0.000000 20 O 2.698605 2.405153 1.349688 2.254261 0.000000 21 H 10.591598 11.812329 12.546224 13.663585 11.952545 22 H 9.832825 11.141134 11.952851 13.114452 11.371717 23 H 8.670946 9.839254 10.752995 11.848818 10.366231 24 H 8.928253 9.788302 10.349511 11.280862 9.897494 25 H 7.397118 8.732243 9.514361 10.690828 8.921579 26 H 7.328630 8.552990 9.123495 10.253870 8.420031 27 H 6.351589 7.514380 8.526647 9.623395 8.260727 28 H 6.036739 7.085087 7.859342 8.915954 7.473709 29 H 3.785056 4.784649 5.601274 6.665862 5.336105 30 H 2.638383 4.058143 5.068639 6.243356 4.816147 31 H 4.086037 5.348394 5.665120 6.840913 4.774730 32 H 2.927870 3.950036 3.995516 5.142551 3.015671 33 H 1.013597 2.126407 2.952446 4.069502 2.911486 34 H 2.096216 1.094602 2.125375 2.658789 3.161011 35 H 2.062287 1.093520 2.123390 2.744721 3.062463 36 H 3.670282 3.229652 1.873223 2.289386 0.976123 37 H 4.404109 5.779987 6.355581 7.526894 5.683071 21 22 23 24 25 21 H 0.000000 22 H 1.647715 0.000000 23 H 2.537348 2.371106 0.000000 24 H 4.231930 5.123461 3.597202 0.000000 25 H 3.542972 2.492751 2.595307 4.849034 0.000000 26 H 3.613767 3.311019 3.057659 3.720355 1.748744 27 H 4.729380 4.113991 2.405761 4.312023 2.545714 28 H 4.941324 4.753371 3.084485 3.205276 3.057589 29 H 7.132461 6.688283 5.194146 5.186238 4.495224 30 H 8.426579 7.460057 6.567442 7.650527 5.040821 31 H 7.641454 6.894988 6.483457 6.855988 4.468217 32 H 9.235218 8.565669 7.893070 7.856754 6.115971 33 H 10.724756 9.844249 8.897479 9.421671 7.379054 34 H 12.574083 11.814943 10.530250 10.706440 9.413925 35 H 11.673487 11.112314 9.614022 9.359593 8.785180 36 H 12.628905 12.102761 11.140532 10.469386 9.671874 37 H 8.586986 7.415824 7.340186 8.717613 5.080728 26 27 28 29 30 26 H 0.000000 27 H 3.078337 0.000000 28 H 2.501669 1.760964 0.000000 29 H 4.120715 3.091275 2.300909 0.000000 30 H 5.384120 4.322842 4.482623 2.839083 0.000000 31 H 4.107353 4.847018 4.261190 3.248445 2.795087 32 H 5.659953 6.005910 5.279337 3.583194 2.983315 33 H 7.439974 6.610739 6.431926 4.300032 2.468121 34 H 9.386851 8.157091 7.908818 5.628373 4.528625 35 H 8.536795 7.310284 6.813916 4.550518 4.410900 36 H 9.063864 9.102181 8.213513 6.145050 5.747022 37 H 5.547712 5.614772 5.800187 4.769322 2.576954 31 32 33 34 35 31 H 0.000000 32 H 1.770384 0.000000 33 H 3.908907 2.816570 0.000000 34 H 6.136393 4.791808 2.457356 0.000000 35 H 5.750571 4.472867 2.970657 1.765258 0.000000 36 H 5.425715 3.663059 3.841771 3.889095 3.809357 37 H 2.537887 3.274030 3.733977 6.174101 6.438477 36 37 36 H 0.000000 37 H 6.420973 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.050719 1.042346 0.138677 2 6 0 -5.063202 0.054213 -0.284107 3 6 0 -5.427430 -1.254319 0.413306 4 8 0 -6.538040 -1.530111 0.811719 5 8 0 -4.385977 -2.109227 0.536777 6 6 0 -3.644377 0.583222 0.009134 7 6 0 -2.508777 -0.153664 -0.712781 8 6 0 -1.196671 0.619034 -0.627507 9 8 0 -1.136704 1.848528 -0.670659 10 7 0 -0.072864 -0.139793 -0.497132 11 6 0 1.228679 0.482652 -0.475235 12 6 0 2.279138 -0.619419 -0.651697 13 8 0 1.986640 -1.809726 -0.610403 14 6 0 1.480912 1.303275 0.835036 15 16 0 2.232006 2.952434 0.514161 16 7 0 3.539238 -0.160482 -0.901863 17 6 0 4.673037 -1.052077 -0.934777 18 6 0 5.443634 -1.205834 0.374986 19 8 0 6.470967 -1.835635 0.469413 20 8 0 4.860022 -0.573637 1.414881 21 1 0 -6.969444 0.606244 0.175948 22 1 0 -6.088280 1.804151 -0.533651 23 1 0 -5.119261 -0.193801 -1.365118 24 1 0 -4.747823 -2.907852 0.966368 25 1 0 -3.612231 1.632402 -0.302355 26 1 0 -3.473598 0.585252 1.091332 27 1 0 -2.750498 -0.251892 -1.781379 28 1 0 -2.384600 -1.167841 -0.322561 29 1 0 -0.089952 -1.154131 -0.491634 30 1 0 1.303516 1.176334 -1.320834 31 1 0 0.534000 1.446193 1.352653 32 1 0 2.167639 0.781660 1.507185 33 1 0 3.703286 0.838570 -0.853243 34 1 0 5.391846 -0.734838 -1.696898 35 1 0 4.313389 -2.046289 -1.214029 36 1 0 5.423398 -0.750990 2.192036 37 1 0 1.132017 3.439339 -0.100143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5951170 0.1003829 0.0906203 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1687.2529180416 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13137515 A.U. after 12 cycles Convg = 0.5234D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002783635 RMS 0.000706425 Step number 34 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00133 0.00252 0.00420 0.00499 Eigenvalues --- 0.00759 0.00891 0.01050 0.01369 0.01493 Eigenvalues --- 0.01640 0.01748 0.02075 0.02461 0.02947 Eigenvalues --- 0.03215 0.03495 0.03548 0.03971 0.03979 Eigenvalues --- 0.04191 0.04267 0.04304 0.04399 0.04716 Eigenvalues --- 0.04923 0.04955 0.05148 0.05452 0.05569 Eigenvalues --- 0.05621 0.05722 0.06015 0.07008 0.07360 Eigenvalues --- 0.07511 0.08849 0.09624 0.10832 0.11851 Eigenvalues --- 0.12704 0.12931 0.13815 0.13996 0.15565 Eigenvalues --- 0.16006 0.16021 0.16102 0.16274 0.16513 Eigenvalues --- 0.17076 0.18446 0.18797 0.19583 0.20127 Eigenvalues --- 0.21539 0.21897 0.22255 0.22810 0.23432 Eigenvalues --- 0.24326 0.24690 0.25103 0.25403 0.25571 Eigenvalues --- 0.25777 0.26299 0.26948 0.27475 0.27814 Eigenvalues --- 0.29373 0.31596 0.33659 0.34172 0.34228 Eigenvalues --- 0.34300 0.34307 0.34315 0.34376 0.34548 Eigenvalues --- 0.34558 0.34689 0.35136 0.35655 0.37107 Eigenvalues --- 0.38272 0.39239 0.39852 0.43706 0.43911 Eigenvalues --- 0.44990 0.47297 0.50539 0.60158 0.61567 Eigenvalues --- 0.63757 0.66801 0.69186 0.75052 0.76700 Eigenvalues --- 0.92251 0.92548 0.93855 0.94073 1.00357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.50534 -1.50534 Cosine: 0.982 > 0.970 Length: 1.193 GDIIS step was calculated using 2 of the last 34 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.198 Iteration 1 RMS(Cart)= 0.06345205 RMS(Int)= 0.00193761 Iteration 2 RMS(Cart)= 0.00257683 RMS(Int)= 0.00002518 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00002503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002503 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75819 0.00122 0.00079 0.00097 0.00176 2.75995 R2 1.92310 0.00003 0.00003 0.00017 0.00020 1.92329 R3 1.92138 0.00022 0.00014 0.00021 0.00036 1.92174 R4 2.88535 0.00112 0.00021 0.00038 0.00059 2.88594 R5 2.91466 -0.00065 -0.00096 -0.00167 -0.00263 2.91203 R6 2.09856 0.00018 0.00012 0.00021 0.00033 2.09890 R7 2.28981 -0.00018 -0.00008 0.00011 0.00002 2.28983 R8 2.55689 0.00117 0.00049 -0.00038 0.00011 2.55700 R9 1.84506 0.00021 -0.00027 -0.00008 -0.00036 1.84470 R10 2.89921 -0.00016 0.00052 0.00105 0.00157 2.90077 R11 2.06909 0.00008 0.00000 0.00005 0.00005 2.06914 R12 2.07037 0.00015 0.00003 -0.00000 0.00002 2.07039 R13 2.88204 0.00015 -0.00070 -0.00047 -0.00117 2.88087 R14 2.07868 0.00032 0.00008 -0.00014 -0.00006 2.07862 R15 2.06685 -0.00066 -0.00014 -0.00015 -0.00030 2.06655 R16 2.32760 -0.00007 0.00036 0.00007 0.00043 2.32803 R17 2.57430 -0.00024 -0.00061 -0.00022 -0.00083 2.57347 R18 2.72667 0.00111 -0.00011 -0.00063 -0.00074 2.72593 R19 1.91712 -0.00070 -0.00024 -0.00001 -0.00025 1.91687 R20 2.89638 -0.00008 -0.00085 -0.00070 -0.00155 2.89483 R21 2.96021 -0.00124 0.00032 -0.00134 -0.00102 2.95919 R22 2.07167 -0.00013 -0.00021 -0.00020 -0.00040 2.07127 R23 2.31759 0.00047 0.00019 0.00028 0.00046 2.31805 R24 2.57798 -0.00108 -0.00064 -0.00086 -0.00150 2.57647 R25 3.47773 -0.00024 0.00077 0.00167 0.00244 3.48017 R26 2.05711 0.00049 -0.00020 -0.00103 -0.00123 2.05588 R27 2.06617 0.00019 -0.00011 -0.00024 -0.00035 2.06582 R28 2.55247 0.00009 -0.00019 -0.00033 -0.00051 2.55196 R29 2.72640 0.00077 -0.00029 -0.00067 -0.00096 2.72544 R30 1.91542 0.00013 0.00010 0.00076 0.00086 1.91628 R31 2.88636 -0.00026 -0.00027 0.00018 -0.00009 2.88627 R32 2.06850 -0.00013 0.00002 -0.00002 -0.00000 2.06850 R33 2.06645 0.00010 -0.00001 -0.00004 -0.00006 2.06640 R34 2.28413 0.00007 -0.00004 0.00015 0.00011 2.28424 R35 2.55054 0.00238 0.00058 -0.00053 0.00005 2.55059 R36 1.84461 0.00007 -0.00036 -0.00017 -0.00053 1.84408 A1 1.90847 0.00039 0.00020 -0.00097 -0.00078 1.90769 A2 1.91846 0.00013 0.00056 -0.00008 0.00048 1.91894 A3 1.88804 -0.00010 -0.00004 -0.00084 -0.00088 1.88716 A4 1.86136 0.00034 0.00182 -0.00031 0.00151 1.86287 A5 1.91252 -0.00089 0.00030 0.00109 0.00138 1.91390 A6 1.98124 0.00013 -0.00051 -0.00075 -0.00126 1.97998 A7 2.01146 0.00075 -0.00013 0.00123 0.00110 2.01256 A8 1.81439 0.00008 0.00007 -0.00051 -0.00044 1.81395 A9 1.88400 -0.00032 -0.00157 -0.00083 -0.00240 1.88160 A10 2.16988 -0.00042 0.00023 -0.00124 -0.00101 2.16887 A11 1.98183 0.00164 0.00051 0.00141 0.00192 1.98375 A12 2.13137 -0.00124 -0.00076 -0.00017 -0.00093 2.13044 A13 1.84597 0.00031 0.00038 0.00014 0.00052 1.84649 A14 2.01164 0.00192 -0.00014 -0.00080 -0.00094 2.01070 A15 1.87714 -0.00079 -0.00038 0.00053 0.00015 1.87729 A16 1.90904 -0.00091 -0.00028 -0.00004 -0.00032 1.90871 A17 1.88037 -0.00074 -0.00060 -0.00087 -0.00147 1.87889 A18 1.92870 -0.00007 0.00065 0.00012 0.00076 1.92946 A19 1.84903 0.00048 0.00082 0.00124 0.00206 1.85109 A20 1.94675 -0.00101 -0.00116 -0.00208 -0.00324 1.94350 A21 1.91490 -0.00017 -0.00086 -0.00109 -0.00196 1.91294 A22 1.94070 0.00064 0.00052 -0.00000 0.00052 1.94123 A23 1.86358 0.00052 -0.00049 -0.00071 -0.00121 1.86237 A24 1.93069 0.00029 0.00141 0.00240 0.00381 1.93450 A25 1.86371 -0.00025 0.00059 0.00159 0.00217 1.86588 A26 2.14798 -0.00093 -0.00135 -0.00107 -0.00242 2.14556 A27 2.01847 0.00002 0.00201 0.00227 0.00427 2.02274 A28 2.11673 0.00092 -0.00065 -0.00120 -0.00185 2.11488 A29 2.10052 0.00180 -0.00146 -0.00195 -0.00360 2.09692 A30 2.14548 -0.00044 0.00114 0.00235 0.00331 2.14879 A31 2.03357 -0.00138 0.00118 0.00137 0.00236 2.03593 A32 1.88209 0.00054 0.00057 0.00140 0.00196 1.88406 A33 1.96484 -0.00004 -0.00124 -0.00328 -0.00451 1.96033 A34 1.89952 0.00007 0.00023 0.00030 0.00054 1.90006 A35 1.94188 -0.00126 -0.00006 -0.00036 -0.00042 1.94146 A36 1.89588 0.00005 -0.00019 0.00112 0.00093 1.89681 A37 1.87833 0.00066 0.00071 0.00095 0.00165 1.87998 A38 2.13003 0.00150 0.00009 -0.00066 -0.00062 2.12940 A39 1.99575 -0.00165 -0.00077 -0.00051 -0.00133 1.99442 A40 2.15674 0.00022 0.00102 0.00134 0.00232 2.15905 A41 1.97069 0.00179 -0.00038 -0.00274 -0.00312 1.96757 A42 1.90333 -0.00049 -0.00013 0.00082 0.00069 1.90402 A43 1.94488 0.00002 0.00107 0.00102 0.00209 1.94696 A44 1.89681 0.00008 0.00031 -0.00278 -0.00247 1.89434 A45 1.85288 -0.00159 -0.00138 0.00007 -0.00130 1.85158 A46 1.89301 0.00013 0.00052 0.00374 0.00425 1.89726 A47 1.64081 0.00278 0.00236 0.00337 0.00574 1.64655 A48 2.12020 0.00043 0.00053 -0.00015 0.00037 2.12057 A49 2.06268 -0.00054 -0.00094 -0.00189 -0.00284 2.05984 A50 2.07490 0.00002 0.00074 0.00228 0.00302 2.07792 A51 2.02542 -0.00017 0.00073 0.00074 0.00147 2.02690 A52 1.93140 0.00005 -0.00056 -0.00103 -0.00158 1.92982 A53 1.88517 -0.00013 0.00043 0.00162 0.00205 1.88722 A54 1.87016 0.00011 -0.00041 -0.00063 -0.00103 1.86913 A55 1.86857 0.00020 -0.00008 -0.00061 -0.00069 1.86787 A56 1.87725 -0.00003 -0.00016 -0.00016 -0.00032 1.87693 A57 2.15107 -0.00025 0.00005 -0.00056 -0.00052 2.15055 A58 1.97728 -0.00027 -0.00005 0.00053 0.00048 1.97776 A59 2.15483 0.00052 0.00001 0.00004 0.00005 2.15487 A60 1.85329 -0.00034 -0.00063 -0.00050 -0.00113 1.85216 D1 -0.69508 0.00017 -0.00139 -0.00555 -0.00693 -0.70201 D2 -2.88323 -0.00042 -0.00259 -0.00753 -0.01012 -2.89335 D3 1.29233 0.00054 -0.00045 -0.00674 -0.00719 1.28514 D4 -2.76528 -0.00002 -0.00179 -0.00388 -0.00567 -2.77095 D5 1.32976 -0.00061 -0.00300 -0.00587 -0.00886 1.32089 D6 -0.77787 0.00035 -0.00086 -0.00507 -0.00593 -0.78380 D7 0.41887 0.00097 0.00793 0.02624 0.03417 0.45304 D8 -2.73773 -0.00054 0.00634 0.02660 0.03294 -2.70479 D9 2.54560 0.00056 0.00958 0.02820 0.03777 2.58338 D10 -0.61100 -0.00095 0.00799 0.02855 0.03655 -0.57446 D11 -1.67952 0.00062 0.00763 0.02749 0.03512 -1.64440 D12 1.44707 -0.00089 0.00605 0.02785 0.03389 1.48096 D13 -2.86315 0.00080 0.00525 0.00431 0.00955 -2.85360 D14 -0.76582 0.00050 0.00410 0.00307 0.00717 -0.75864 D15 1.23472 0.00017 0.00472 0.00479 0.00951 1.24423 D16 1.32110 0.00051 0.00274 0.00304 0.00578 1.32688 D17 -2.86475 0.00021 0.00160 0.00181 0.00340 -2.86135 D18 -0.86422 -0.00011 0.00221 0.00353 0.00574 -0.85847 D19 -0.69755 0.00019 0.00379 0.00353 0.00732 -0.69023 D20 1.39978 -0.00011 0.00265 0.00229 0.00494 1.40472 D21 -2.88286 -0.00043 0.00327 0.00401 0.00728 -2.87559 D22 -3.11121 0.00072 0.00110 0.00065 0.00174 -3.10947 D23 0.01574 -0.00074 -0.00044 0.00098 0.00054 0.01629 D24 2.91203 -0.00031 -0.00151 0.00073 -0.00078 2.91125 D25 0.85073 -0.00022 0.00037 0.00359 0.00396 0.85469 D26 -1.20701 -0.00020 -0.00013 0.00232 0.00219 -1.20482 D27 0.81647 0.00001 -0.00049 0.00120 0.00071 0.81718 D28 -1.24483 0.00010 0.00139 0.00406 0.00545 -1.23938 D29 2.98061 0.00012 0.00089 0.00279 0.00368 2.98429 D30 -1.19606 -0.00011 -0.00147 0.00015 -0.00132 -1.19737 D31 3.02583 -0.00002 0.00041 0.00301 0.00342 3.02925 D32 0.96809 0.00000 -0.00009 0.00174 0.00165 0.96974 D33 -0.63558 -0.00015 -0.00540 -0.02032 -0.02572 -0.66130 D34 2.50491 0.00047 -0.00521 -0.02168 -0.02690 2.47801 D35 1.45627 -0.00061 -0.00743 -0.02329 -0.03072 1.42555 D36 -1.68643 0.00001 -0.00724 -0.02466 -0.03189 -1.71832 D37 -2.80536 -0.00046 -0.00628 -0.02057 -0.02685 -2.83221 D38 0.33512 0.00016 -0.00609 -0.02194 -0.02802 0.30710 D39 3.08681 -0.00082 0.00415 0.01462 0.01879 3.10560 D40 0.03966 -0.00046 -0.00547 -0.00849 -0.01397 0.02569 D41 -0.05587 -0.00021 0.00434 0.01329 0.01764 -0.03823 D42 -3.10302 0.00015 -0.00528 -0.00983 -0.01512 -3.11814 D43 -2.91321 -0.00023 -0.00976 -0.01885 -0.02860 -2.94181 D44 1.22120 0.00101 -0.00928 -0.01723 -0.02651 1.19469 D45 -0.85963 0.00017 -0.00955 -0.01658 -0.02612 -0.88575 D46 0.13981 -0.00053 -0.00072 0.00289 0.00217 0.14197 D47 -2.00897 0.00071 -0.00024 0.00451 0.00427 -2.00471 D48 2.19339 -0.00013 -0.00051 0.00516 0.00465 2.19804 D49 -0.16613 -0.00044 -0.00140 0.00431 0.00292 -0.16321 D50 2.93748 0.00137 0.00590 0.00920 0.01510 2.95257 D51 1.99660 -0.00094 -0.00259 0.00092 -0.00166 1.99493 D52 -1.18298 0.00087 0.00470 0.00582 0.01051 -1.17246 D53 -2.22206 -0.00084 -0.00188 0.00257 0.00069 -2.22137 D54 0.88155 0.00097 0.00541 0.00747 0.01287 0.89442 D55 -2.35820 -0.00156 -0.02153 -0.08337 -0.10490 -2.46310 D56 -0.24775 -0.00062 -0.02148 -0.08811 -0.10959 -0.35735 D57 1.84144 -0.00076 -0.02026 -0.08230 -0.10256 1.73888 D58 1.80999 -0.00132 -0.02136 -0.08260 -0.10396 1.70603 D59 -2.36275 -0.00038 -0.02130 -0.08735 -0.10865 -2.47140 D60 -0.27356 -0.00052 -0.02008 -0.08154 -0.10161 -0.37517 D61 -0.26507 -0.00107 -0.02152 -0.08435 -0.10588 -0.37095 D62 1.84537 -0.00013 -0.02147 -0.08909 -0.11057 1.73481 D63 -2.34862 -0.00027 -0.02025 -0.08328 -0.10353 -2.45215 D64 3.01033 -0.00134 -0.00149 -0.00004 -0.00155 3.00878 D65 0.11179 -0.00091 -0.00310 -0.00147 -0.00457 0.10722 D66 -0.16991 0.00053 0.00589 0.00489 0.01079 -0.15912 D67 -3.06845 0.00096 0.00429 0.00347 0.00777 -3.06068 D68 1.18008 -0.00060 0.00652 0.02984 0.03636 1.21645 D69 -0.93406 -0.00121 0.00671 0.03252 0.03923 -0.89483 D70 -2.96716 -0.00057 0.00668 0.02950 0.03618 -2.93099 D71 -1.63034 0.00017 0.00334 0.01386 0.01719 -1.61315 D72 2.51738 0.00012 0.00378 0.01498 0.01876 2.53614 D73 0.46673 0.00022 0.00403 0.01479 0.01882 0.48555 D74 1.26654 -0.00033 0.00472 0.01473 0.01945 1.28599 D75 -0.86892 -0.00039 0.00516 0.01585 0.02101 -0.84791 D76 -2.91957 -0.00029 0.00542 0.01565 0.02107 -2.89849 D77 -3.03886 0.00002 -0.00031 -0.00539 -0.00570 -3.04456 D78 0.10729 -0.00009 -0.00155 -0.00671 -0.00826 0.09902 D79 -0.87142 0.00005 -0.00084 -0.00673 -0.00757 -0.87899 D80 2.27473 -0.00007 -0.00209 -0.00805 -0.01014 2.26459 D81 1.13831 0.00016 -0.00127 -0.00751 -0.00877 1.12954 D82 -1.99873 0.00004 -0.00251 -0.00883 -0.01134 -2.01007 D83 3.12470 0.00006 0.00108 0.00168 0.00276 3.12746 D84 -0.01233 -0.00006 -0.00017 0.00036 0.00019 -0.01214 Item Value Threshold Converged? Maximum Force 0.002784 0.002500 NO RMS Force 0.000706 0.001667 YES Maximum Displacement 0.282029 0.010000 NO RMS Displacement 0.063601 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460502 0.000000 3 C 2.397870 1.527173 0.000000 4 O 2.712408 2.425782 1.211726 0.000000 5 O 3.582924 2.412829 1.353106 2.245005 0.000000 6 C 2.453967 1.540978 2.592128 3.679229 2.832913 7 C 3.833845 2.597219 3.319269 4.525479 2.992438 8 C 4.928506 3.918816 4.743120 5.939291 4.354608 9 O 5.041123 4.330208 5.407075 6.549505 5.260161 10 N 6.120167 4.994337 5.543241 6.743714 4.849913 11 C 7.310695 6.299004 6.928822 8.123192 6.256550 12 C 8.521419 7.380964 7.802890 8.983404 6.926931 13 O 8.557566 7.303527 7.505623 8.647994 6.480535 14 C 7.505849 6.705668 7.339624 8.475289 6.753524 15 S 8.587710 7.965476 8.807509 9.934314 8.376620 16 N 9.710316 8.626596 9.124785 10.311401 8.280398 17 C 10.968898 9.822179 10.188879 11.353657 9.232160 18 C 11.660909 10.564517 10.826573 11.950220 9.823021 19 O 12.797070 11.673412 11.865259 12.969216 10.808225 20 O 11.016547 10.018308 10.284673 11.382877 9.334804 21 H 1.017763 2.037555 2.432891 2.279456 3.767929 22 H 1.016940 2.044655 3.272409 3.629996 4.400509 23 H 2.158120 1.110689 2.093482 2.908348 2.814754 24 H 4.239353 3.232019 1.871610 2.263873 0.976172 25 H 2.545501 2.142821 3.483897 4.456206 3.904106 26 H 2.790438 2.166651 2.765468 3.750000 2.868599 27 H 4.026460 2.770557 3.609452 4.761298 3.418045 28 H 4.307145 2.942649 3.134865 4.324456 2.381374 29 H 6.379579 5.121264 5.413086 6.589234 4.516853 30 H 7.503411 6.553881 7.369773 8.574513 6.830743 31 H 6.612464 5.924807 6.582734 7.677376 6.113926 32 H 8.184320 7.350111 7.803710 8.905184 7.089857 33 H 9.785181 8.809282 9.440911 10.633725 8.706317 34 H 11.732518 10.599776 11.050049 12.231164 10.135140 35 H 10.909549 9.674584 9.924045 11.067088 8.888810 36 H 11.686882 10.718937 10.914578 11.975455 9.942330 37 H 7.756373 7.238865 8.259467 9.375367 8.007023 6 7 8 9 10 6 C 0.000000 7 C 1.535024 0.000000 8 C 2.526781 1.524489 0.000000 9 O 2.891325 2.425639 1.231938 0.000000 10 N 3.671090 2.447847 1.361822 2.260327 0.000000 11 C 4.882885 3.798632 2.430715 2.731125 1.442498 12 C 6.068777 4.820025 3.691449 4.210643 2.406110 13 O 6.140922 4.805348 4.007466 4.809675 2.654608 14 C 5.188535 4.496401 3.104251 3.037489 2.499722 15 S 6.431729 5.871135 4.374721 3.836323 4.022192 16 N 7.266832 6.061328 4.809308 5.090155 3.635119 17 C 8.515939 7.254275 6.113065 6.494687 4.852901 18 C 9.221068 8.081734 6.943162 7.311045 5.672977 19 O 10.360741 9.198907 8.109521 8.511178 6.815457 20 O 8.622514 7.647680 6.472860 6.765573 5.287752 21 H 3.330421 4.610660 5.824810 6.018703 6.964688 22 H 2.782636 4.078257 5.023600 4.939640 6.310979 23 H 2.157569 2.684228 4.065869 4.517236 5.119085 24 H 3.778992 3.934435 5.254588 6.195112 5.626503 25 H 1.094943 2.138823 2.635170 2.509028 3.954274 26 H 1.095604 2.176540 2.851297 3.198732 3.806182 27 H 2.167762 1.099960 2.120859 2.857603 2.986880 28 H 2.183485 1.093573 2.169355 3.286342 2.539626 29 H 3.979571 2.634142 2.095927 3.185085 1.014362 30 H 5.161279 4.091214 2.659195 2.617268 2.074760 31 H 4.396572 3.974754 2.707580 2.549121 2.523103 32 H 5.869841 5.171109 3.916297 4.034813 3.097634 33 H 7.382332 6.294583 4.905772 4.936571 3.913391 34 H 9.291739 8.009287 6.821684 7.097349 5.632734 35 H 8.473637 7.124050 6.161198 6.725392 4.844858 36 H 9.332512 8.425017 7.289580 7.580573 6.125265 37 H 5.745105 5.312594 3.846434 3.002889 3.896022 11 12 13 14 15 11 C 0.000000 12 C 1.531879 0.000000 13 O 2.417273 1.226659 0.000000 14 C 1.565937 2.556695 3.467052 0.000000 15 S 2.841242 3.687952 4.835863 1.841624 0.000000 16 N 2.433645 1.363411 2.284665 3.056331 3.538068 17 C 3.796158 2.448216 2.811114 4.335053 4.763041 18 C 4.612999 3.370528 3.628119 4.703502 5.102814 19 O 5.802711 4.498611 4.595119 5.897470 6.236900 20 O 4.220101 3.297347 3.702751 3.900192 4.348198 21 H 8.211400 9.360497 9.310246 8.446607 9.581293 22 H 7.415521 8.703312 8.846096 7.637121 8.541993 23 H 6.441981 7.458993 7.349234 7.073817 8.289920 24 H 7.014422 7.560566 7.000740 7.488700 9.169666 25 H 4.961036 6.305470 6.572734 5.165290 6.129319 26 H 4.930044 6.095074 6.163097 4.951418 6.272305 27 H 4.267084 5.206743 5.172549 5.197484 6.427607 28 H 3.978039 4.714243 4.436137 4.723629 6.307456 29 H 2.102941 2.438167 2.185123 3.199313 4.837046 30 H 1.096068 2.150231 3.144005 2.167497 2.736347 31 H 2.179499 3.395663 4.120885 1.087926 2.418502 32 H 2.214711 2.594918 3.341767 1.093184 2.387972 33 H 2.522710 2.046023 3.164901 2.814340 2.774337 34 H 4.504229 3.287612 3.742520 5.068930 5.171790 35 H 4.060150 2.553206 2.427643 4.844570 5.560769 36 H 5.113435 4.231308 4.531961 4.640987 5.031818 37 H 3.007800 4.221390 5.335112 2.364681 1.350440 16 17 18 19 20 16 N 0.000000 17 C 1.442240 0.000000 18 C 2.520576 1.527350 0.000000 19 O 3.644849 2.411783 1.208768 0.000000 20 O 2.700309 2.405511 1.349714 2.254363 0.000000 21 H 10.584884 11.807186 12.496430 13.612043 11.868641 22 H 9.824107 11.135436 11.904786 13.066438 11.288960 23 H 8.689670 9.865713 10.742133 11.840101 10.323020 24 H 8.921295 9.780498 10.298642 11.225432 9.819049 25 H 7.385375 8.720587 9.467520 10.643571 8.847170 26 H 7.288921 8.506575 9.038960 10.164932 8.311588 27 H 6.394440 7.566875 8.552965 9.653083 8.262205 28 H 6.043834 7.093547 7.843487 8.898861 7.441958 29 H 3.789653 4.789629 5.586508 6.650276 5.309915 30 H 2.641450 4.060181 5.072425 6.246947 4.821723 31 H 4.092184 5.368283 5.696407 6.875588 4.810792 32 H 2.979100 3.999510 4.040997 5.185738 3.056803 33 H 1.014054 2.128129 2.963402 4.080279 2.925774 34 H 2.094655 1.094602 2.124560 2.659674 3.157486 35 H 2.063313 1.093490 2.122807 2.740617 3.066648 36 H 3.671615 3.229142 1.872281 2.288354 0.975844 37 H 4.300261 5.658465 6.230094 7.393661 5.572238 21 22 23 24 25 21 H 0.000000 22 H 1.647427 0.000000 23 H 2.534118 2.373155 0.000000 24 H 4.235844 5.125180 3.609016 0.000000 25 H 3.540762 2.486921 2.594538 4.843850 0.000000 26 H 3.620910 3.312840 3.054641 3.699798 1.750136 27 H 4.722797 4.102702 2.398873 4.335151 2.541447 28 H 4.943188 4.749713 3.074626 3.214728 3.057738 29 H 7.130879 6.683362 5.202040 5.184354 4.488676 30 H 8.431561 7.461235 6.577182 7.654515 5.045778 31 H 7.557764 6.771221 6.410469 6.867757 4.348464 32 H 9.085861 8.416546 7.779436 7.724167 5.980894 33 H 10.706889 9.823215 8.904193 9.407848 7.358075 34 H 12.588034 11.828592 10.578009 10.715825 9.417459 35 H 11.689941 11.127143 9.658421 9.372520 8.790401 36 H 12.524279 12.001142 11.082032 10.371014 9.582972 37 H 8.767845 7.584702 7.506604 8.875515 5.259654 26 27 28 29 30 26 H 0.000000 27 H 3.078430 0.000000 28 H 2.504062 1.762233 0.000000 29 H 4.094537 3.124402 2.304278 0.000000 30 H 5.379115 4.340832 4.487167 2.841207 0.000000 31 H 4.044775 4.801300 4.277829 3.284301 2.753903 32 H 5.496940 5.944434 5.198175 3.528330 3.009474 33 H 7.396135 6.640219 6.433278 4.300642 2.470130 34 H 9.353053 8.225961 7.928935 5.642921 4.531854 35 H 8.508005 7.376936 6.835013 4.566027 4.411462 36 H 8.938843 9.094461 8.172618 6.113029 5.753027 37 H 5.730100 5.761065 5.955053 4.854724 2.590343 31 32 33 34 35 31 H 0.000000 32 H 1.772411 0.000000 33 H 3.886487 2.882884 0.000000 34 H 6.135497 4.842844 2.452210 0.000000 35 H 5.794616 4.519096 2.971444 1.765027 0.000000 36 H 5.467834 3.697094 3.856660 3.884754 3.811981 37 H 2.526260 3.275783 3.589911 6.020569 6.348725 36 37 36 H 0.000000 37 H 6.310913 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.034874 1.066483 0.232577 2 6 0 -5.064978 0.085082 -0.246192 3 6 0 -5.428132 -1.246799 0.406856 4 8 0 -6.541479 -1.540439 0.784364 5 8 0 -4.384383 -2.101096 0.514833 6 6 0 -3.636000 0.588695 0.034894 7 6 0 -2.525424 -0.125283 -0.748148 8 6 0 -1.207094 0.635180 -0.660001 9 8 0 -1.141100 1.865243 -0.676203 10 7 0 -0.084998 -0.129675 -0.557751 11 6 0 1.215072 0.493747 -0.513423 12 6 0 2.270545 -0.602556 -0.688778 13 8 0 1.980096 -1.794132 -0.666910 14 6 0 1.445086 1.295853 0.811673 15 16 0 2.354892 2.873773 0.539641 16 7 0 3.534001 -0.135549 -0.899667 17 6 0 4.671013 -1.022502 -0.923641 18 6 0 5.398408 -1.219825 0.404801 19 8 0 6.421047 -1.855343 0.511787 20 8 0 4.784630 -0.616799 1.444687 21 1 0 -6.958144 0.639368 0.264025 22 1 0 -6.073368 1.856534 -0.406566 23 1 0 -5.144754 -0.120310 -1.334806 24 1 0 -4.747044 -2.914561 0.914414 25 1 0 -3.601168 1.649931 -0.232438 26 1 0 -3.439215 0.540753 1.111613 27 1 0 -2.794680 -0.168853 -1.813753 28 1 0 -2.402530 -1.157552 -0.408706 29 1 0 -0.103366 -1.143864 -0.561529 30 1 0 1.298838 1.198498 -1.348692 31 1 0 0.481050 1.525403 1.260587 32 1 0 2.038761 0.723744 1.529512 33 1 0 3.690423 0.863884 -0.829174 34 1 0 5.413988 -0.675839 -1.648877 35 1 0 4.327031 -2.007940 -1.249688 36 1 0 5.324228 -0.819125 2.232196 37 1 0 1.331311 3.471724 -0.107215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5995815 0.1005697 0.0910671 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.5356511667 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13200787 A.U. after 12 cycles Convg = 0.5006D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003889394 RMS 0.000762558 Step number 35 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00004 0.00131 0.00251 0.00400 0.00491 Eigenvalues --- 0.00757 0.00886 0.00939 0.01356 0.01425 Eigenvalues --- 0.01563 0.01742 0.02004 0.02435 0.02865 Eigenvalues --- 0.03113 0.03474 0.03518 0.03944 0.03974 Eigenvalues --- 0.04009 0.04253 0.04274 0.04340 0.04718 Eigenvalues --- 0.04883 0.04946 0.05092 0.05413 0.05487 Eigenvalues --- 0.05627 0.05713 0.05966 0.07001 0.07355 Eigenvalues --- 0.07494 0.08818 0.09594 0.10834 0.11814 Eigenvalues --- 0.12703 0.12911 0.13812 0.13976 0.15471 Eigenvalues --- 0.15990 0.16005 0.16117 0.16287 0.16319 Eigenvalues --- 0.16732 0.18511 0.18885 0.19409 0.20083 Eigenvalues --- 0.21621 0.21863 0.22172 0.22602 0.23330 Eigenvalues --- 0.24307 0.24712 0.25070 0.25346 0.25564 Eigenvalues --- 0.25666 0.26150 0.27015 0.27577 0.28401 Eigenvalues --- 0.29672 0.31056 0.33763 0.34148 0.34220 Eigenvalues --- 0.34264 0.34309 0.34316 0.34395 0.34484 Eigenvalues --- 0.34582 0.34820 0.35331 0.35524 0.37891 Eigenvalues --- 0.38267 0.39152 0.40129 0.41647 0.43917 Eigenvalues --- 0.44043 0.46596 0.50280 0.59350 0.61231 Eigenvalues --- 0.63302 0.66173 0.68740 0.75057 0.76679 Eigenvalues --- 0.92194 0.92561 0.93778 0.94064 1.00353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.36416 -3.50444 1.14028 Cosine: 0.988 > 0.840 Length: 1.199 GDIIS step was calculated using 3 of the last 35 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.08358250 RMS(Int)= 0.00423422 Iteration 2 RMS(Cart)= 0.00542374 RMS(Int)= 0.00002032 Iteration 3 RMS(Cart)= 0.00002102 RMS(Int)= 0.00001564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75995 0.00059 0.00031 0.00201 0.00233 2.76227 R2 1.92329 0.00002 0.00010 0.00011 0.00020 1.92349 R3 1.92174 0.00007 0.00008 0.00037 0.00045 1.92218 R4 2.88594 0.00071 0.00016 0.00120 0.00135 2.88729 R5 2.91203 -0.00012 -0.00069 -0.00298 -0.00368 2.90835 R6 2.09890 0.00014 0.00009 -0.00000 0.00008 2.09898 R7 2.28983 -0.00008 0.00010 0.00024 0.00035 2.29017 R8 2.55700 0.00099 -0.00044 -0.00078 -0.00122 2.55577 R9 1.84470 0.00036 0.00006 0.00009 0.00015 1.84485 R10 2.90077 -0.00038 0.00047 0.00093 0.00140 2.90217 R11 2.06914 0.00004 0.00003 0.00024 0.00027 2.06941 R12 2.07039 0.00012 -0.00001 0.00017 0.00016 2.07055 R13 2.88087 0.00038 -0.00003 0.00086 0.00083 2.88170 R14 2.07862 0.00030 -0.00013 -0.00003 -0.00015 2.07847 R15 2.06655 -0.00053 -0.00004 -0.00048 -0.00052 2.06604 R16 2.32803 -0.00029 -0.00009 -0.00063 -0.00072 2.32731 R17 2.57347 0.00053 0.00010 -0.00076 -0.00066 2.57281 R18 2.72593 0.00187 -0.00036 0.00037 0.00001 2.72594 R19 1.91687 -0.00066 0.00009 0.00050 0.00059 1.91746 R20 2.89483 0.00063 -0.00011 0.00158 0.00147 2.89630 R21 2.95919 -0.00178 -0.00098 -0.00580 -0.00678 2.95241 R22 2.07127 0.00007 -0.00004 -0.00011 -0.00015 2.07112 R23 2.31805 0.00043 0.00010 0.00061 0.00072 2.31877 R24 2.57647 -0.00086 -0.00030 -0.00131 -0.00161 2.57487 R25 3.48017 -0.00023 0.00077 0.00455 0.00533 3.48549 R26 2.05588 0.00048 -0.00058 -0.00059 -0.00117 2.05471 R27 2.06582 0.00022 -0.00011 -0.00021 -0.00032 2.06549 R28 2.55196 0.00019 -0.00014 -0.00010 -0.00024 2.55172 R29 2.72544 0.00092 -0.00032 -0.00034 -0.00066 2.72478 R30 1.91628 0.00020 0.00045 0.00126 0.00170 1.91799 R31 2.88627 -0.00018 0.00022 0.00017 0.00039 2.88666 R32 2.06850 -0.00013 -0.00002 -0.00020 -0.00022 2.06828 R33 2.06640 0.00013 -0.00002 0.00010 0.00007 2.06647 R34 2.28424 0.00011 0.00011 0.00035 0.00046 2.28470 R35 2.55059 0.00230 -0.00057 -0.00073 -0.00130 2.54929 R36 1.84408 0.00034 0.00003 0.00002 0.00005 1.84413 A1 1.90769 0.00028 -0.00070 -0.00044 -0.00114 1.90656 A2 1.91894 -0.00012 -0.00027 0.00044 0.00017 1.91911 A3 1.88716 -0.00001 -0.00053 -0.00054 -0.00107 1.88609 A4 1.86287 -0.00011 -0.00092 0.00183 0.00091 1.86378 A5 1.91390 -0.00073 0.00057 -0.00020 0.00037 1.91427 A6 1.97998 0.00016 -0.00028 -0.00098 -0.00126 1.97872 A7 2.01256 0.00093 0.00084 0.00128 0.00213 2.01468 A8 1.81395 0.00005 -0.00036 0.00052 0.00016 1.81411 A9 1.88160 -0.00021 0.00008 -0.00241 -0.00232 1.87928 A10 2.16887 -0.00061 -0.00089 -0.00114 -0.00203 2.16684 A11 1.98375 0.00133 0.00070 0.00194 0.00265 1.98640 A12 2.13044 -0.00073 0.00019 -0.00087 -0.00068 2.12976 A13 1.84649 0.00017 -0.00006 0.00092 0.00086 1.84735 A14 2.01070 0.00165 -0.00046 0.00089 0.00043 2.01112 A15 1.87729 -0.00068 0.00049 -0.00118 -0.00069 1.87660 A16 1.90871 -0.00067 0.00009 -0.00145 -0.00136 1.90735 A17 1.87889 -0.00061 -0.00032 -0.00169 -0.00200 1.87689 A18 1.92946 -0.00016 -0.00018 0.00121 0.00103 1.93048 A19 1.85109 0.00038 0.00047 0.00230 0.00277 1.85387 A20 1.94350 -0.00059 -0.00088 -0.00291 -0.00380 1.93970 A21 1.91294 -0.00022 -0.00037 -0.00141 -0.00179 1.91115 A22 1.94123 0.00052 -0.00020 0.00088 0.00068 1.94191 A23 1.86237 0.00044 -0.00027 -0.00202 -0.00230 1.86007 A24 1.93450 0.00008 0.00098 0.00412 0.00510 1.93960 A25 1.86588 -0.00022 0.00079 0.00133 0.00212 1.86800 A26 2.14556 -0.00090 -0.00015 -0.00209 -0.00224 2.14332 A27 2.02274 -0.00095 0.00066 0.00144 0.00210 2.02485 A28 2.11488 0.00185 -0.00051 0.00065 0.00014 2.11502 A29 2.09692 0.00389 -0.00079 0.00374 0.00287 2.09979 A30 2.14879 -0.00147 0.00094 -0.00065 0.00021 2.14900 A31 2.03593 -0.00245 0.00030 -0.00216 -0.00195 2.03398 A32 1.88406 -0.00034 0.00067 -0.00192 -0.00128 1.88278 A33 1.96033 0.00074 -0.00161 -0.00554 -0.00717 1.95317 A34 1.90006 0.00008 0.00010 0.00250 0.00260 1.90266 A35 1.94146 -0.00128 -0.00021 -0.00235 -0.00258 1.93888 A36 1.89681 0.00041 0.00080 0.00462 0.00541 1.90222 A37 1.87998 0.00042 0.00033 0.00315 0.00349 1.88347 A38 2.12940 0.00090 -0.00049 -0.00270 -0.00320 2.12621 A39 1.99442 -0.00042 -0.00005 0.00135 0.00129 1.99571 A40 2.15905 -0.00044 0.00043 0.00176 0.00218 2.16123 A41 1.96757 0.00251 -0.00161 0.00155 -0.00006 1.96751 A42 1.90402 -0.00049 0.00057 -0.00039 0.00018 1.90420 A43 1.94696 -0.00064 0.00023 -0.00104 -0.00081 1.94615 A44 1.89434 -0.00030 -0.00191 -0.00241 -0.00432 1.89002 A45 1.85158 -0.00150 0.00059 -0.00332 -0.00273 1.84886 A46 1.89726 0.00037 0.00219 0.00573 0.00792 1.90518 A47 1.64655 0.00263 0.00123 0.01004 0.01127 1.65782 A48 2.12057 0.00013 -0.00031 -0.00180 -0.00217 2.11839 A49 2.05984 -0.00020 -0.00084 -0.00480 -0.00570 2.05414 A50 2.07792 -0.00004 0.00117 0.00216 0.00326 2.08117 A51 2.02690 -0.00051 0.00019 0.00047 0.00065 2.02755 A52 1.92982 0.00015 -0.00044 -0.00084 -0.00128 1.92853 A53 1.88722 -0.00002 0.00087 0.00163 0.00250 1.88973 A54 1.86913 0.00022 -0.00024 -0.00062 -0.00087 1.86827 A55 1.86787 0.00025 -0.00036 -0.00059 -0.00095 1.86692 A56 1.87693 -0.00007 -0.00004 -0.00008 -0.00012 1.87681 A57 2.15055 -0.00019 -0.00038 -0.00065 -0.00103 2.14952 A58 1.97776 -0.00028 0.00036 0.00048 0.00084 1.97860 A59 2.15487 0.00047 0.00002 0.00017 0.00019 2.15506 A60 1.85216 -0.00020 -0.00007 -0.00063 -0.00070 1.85146 D1 -0.70201 0.00023 -0.00301 -0.00399 -0.00701 -0.70902 D2 -2.89335 -0.00039 -0.00382 -0.00665 -0.01046 -2.90381 D3 1.28514 0.00030 -0.00415 -0.00276 -0.00691 1.27823 D4 -2.77095 0.00014 -0.00178 -0.00334 -0.00512 -2.77607 D5 1.32089 -0.00048 -0.00258 -0.00599 -0.00858 1.31232 D6 -0.78380 0.00021 -0.00292 -0.00211 -0.00503 -0.78883 D7 0.45304 0.00081 0.01372 0.02318 0.03690 0.48994 D8 -2.70479 -0.00058 0.01458 0.01832 0.03290 -2.67189 D9 2.58338 0.00039 0.01433 0.02512 0.03945 2.62282 D10 -0.57446 -0.00100 0.01518 0.02026 0.03545 -0.53901 D11 -1.64440 0.00065 0.01464 0.02319 0.03783 -1.60657 D12 1.48096 -0.00073 0.01550 0.01833 0.03383 1.51479 D13 -2.85360 0.00049 0.00069 -0.00180 -0.00111 -2.85470 D14 -0.75864 0.00027 0.00035 -0.00424 -0.00389 -0.76253 D15 1.24423 0.00001 0.00121 -0.00290 -0.00169 1.24255 D16 1.32688 0.00055 0.00087 -0.00493 -0.00406 1.32282 D17 -2.86135 0.00033 0.00053 -0.00737 -0.00684 -2.86819 D18 -0.85847 0.00006 0.00139 -0.00603 -0.00464 -0.86311 D19 -0.69023 0.00009 0.00077 -0.00469 -0.00392 -0.69415 D20 1.40472 -0.00013 0.00042 -0.00713 -0.00671 1.39802 D21 -2.87559 -0.00039 0.00129 -0.00579 -0.00450 -2.88009 D22 -3.10947 0.00065 -0.00002 0.00303 0.00301 -3.10646 D23 0.01629 -0.00070 0.00081 -0.00172 -0.00091 0.01538 D24 2.91125 -0.00024 0.00107 -0.01277 -0.01170 2.89955 D25 0.85469 -0.00028 0.00216 -0.00761 -0.00545 0.84924 D26 -1.20482 -0.00019 0.00154 -0.00890 -0.00736 -1.21218 D27 0.81718 0.00002 0.00096 -0.01061 -0.00964 0.80754 D28 -1.23938 -0.00002 0.00205 -0.00545 -0.00340 -1.24278 D29 2.98429 0.00007 0.00144 -0.00674 -0.00530 2.97899 D30 -1.19737 0.00000 0.00068 -0.01304 -0.01236 -1.20973 D31 3.02925 -0.00004 0.00177 -0.00788 -0.00611 3.02314 D32 0.96974 0.00005 0.00115 -0.00917 -0.00802 0.96172 D33 -0.66130 -0.00028 -0.01092 -0.01705 -0.02797 -0.68928 D34 2.47801 0.00051 -0.01187 -0.01474 -0.02662 2.45139 D35 1.42555 -0.00061 -0.01202 -0.02167 -0.03369 1.39187 D36 -1.71832 0.00019 -0.01298 -0.01936 -0.03233 -1.75065 D37 -2.83221 -0.00058 -0.01073 -0.01909 -0.02982 -2.86203 D38 0.30710 0.00021 -0.01168 -0.01679 -0.02847 0.27863 D39 3.10560 -0.00100 0.00776 0.00525 0.01302 3.11862 D40 0.02569 -0.00038 -0.00330 -0.01320 -0.01650 0.00919 D41 -0.03823 -0.00023 0.00683 0.00751 0.01435 -0.02389 D42 -3.11814 0.00040 -0.00423 -0.01094 -0.01518 -3.13331 D43 -2.94181 0.00014 -0.00825 -0.01149 -0.01973 -2.96154 D44 1.19469 0.00152 -0.00740 -0.00357 -0.01097 1.18373 D45 -0.88575 0.00049 -0.00687 -0.00570 -0.01257 -0.89832 D46 0.14197 -0.00043 0.00214 0.00583 0.00797 0.14995 D47 -2.00471 0.00095 0.00299 0.01376 0.01673 -1.98797 D48 2.19804 -0.00009 0.00352 0.01162 0.01513 2.21317 D49 -0.16321 -0.00048 0.00333 -0.00499 -0.00166 -0.16487 D50 2.95257 0.00088 0.00358 0.01170 0.01527 2.96784 D51 1.99493 -0.00061 0.00162 -0.01476 -0.01313 1.98180 D52 -1.17246 0.00074 0.00187 0.00192 0.00379 -1.16867 D53 -2.22137 -0.00060 0.00240 -0.00941 -0.00701 -2.22838 D54 0.89442 0.00075 0.00265 0.00727 0.00992 0.90433 D55 -2.46310 -0.00183 -0.04504 -0.11522 -0.16026 -2.62336 D56 -0.35735 -0.00092 -0.04811 -0.11753 -0.16563 -0.52298 D57 1.73888 -0.00118 -0.04486 -0.11130 -0.15615 1.58273 D58 1.70603 -0.00099 -0.04462 -0.10719 -0.15182 1.55422 D59 -2.47140 -0.00008 -0.04770 -0.10949 -0.15719 -2.62859 D60 -0.37517 -0.00034 -0.04444 -0.10326 -0.14771 -0.52288 D61 -0.37095 -0.00102 -0.04568 -0.11341 -0.15909 -0.53004 D62 1.73481 -0.00011 -0.04875 -0.11571 -0.16447 1.57034 D63 -2.45215 -0.00036 -0.04550 -0.10948 -0.15498 -2.60713 D64 3.00878 -0.00119 0.00055 -0.01591 -0.01533 2.99345 D65 0.10722 -0.00068 0.00028 0.00490 0.00513 0.11235 D66 -0.15912 0.00021 0.00082 0.00103 0.00189 -0.15723 D67 -3.06068 0.00073 0.00054 0.02184 0.02235 -3.03832 D68 1.21645 -0.00041 0.01659 0.02477 0.04137 1.25782 D69 -0.89483 -0.00120 0.01824 0.02592 0.04415 -0.85068 D70 -2.93099 -0.00071 0.01631 0.02217 0.03848 -2.89251 D71 -1.61315 0.00020 0.00758 0.02152 0.02913 -1.58403 D72 2.53614 0.00016 0.00813 0.02270 0.03085 2.56698 D73 0.48555 0.00017 0.00790 0.02230 0.03023 0.51578 D74 1.28599 -0.00034 0.00760 -0.00043 0.00714 1.29313 D75 -0.84791 -0.00037 0.00814 0.00074 0.00886 -0.83905 D76 -2.89849 -0.00037 0.00792 0.00035 0.00825 -2.89025 D77 -3.04456 -0.00003 -0.00335 0.00878 0.00543 -3.03912 D78 0.09902 -0.00005 -0.00370 0.00712 0.00342 0.10245 D79 -0.87899 -0.00002 -0.00399 0.00750 0.00351 -0.87548 D80 2.26459 -0.00004 -0.00434 0.00584 0.00150 2.26609 D81 1.12954 0.00014 -0.00432 0.00682 0.00250 1.13204 D82 -2.01007 0.00012 -0.00468 0.00517 0.00049 -2.00958 D83 3.12746 -0.00001 0.00065 0.00242 0.00307 3.13053 D84 -0.01214 -0.00003 0.00030 0.00076 0.00105 -0.01109 Item Value Threshold Converged? Maximum Force 0.003889 0.002500 NO RMS Force 0.000763 0.001667 YES Maximum Displacement 0.429080 0.010000 NO RMS Displacement 0.083926 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461733 0.000000 3 C 2.400240 1.527890 0.000000 4 O 2.721464 2.425307 1.211908 0.000000 5 O 3.578829 2.414990 1.352458 2.244166 0.000000 6 C 2.453669 1.539033 2.592830 3.686578 2.826744 7 C 3.834888 2.596553 3.318779 4.524397 2.995921 8 C 4.923572 3.914448 4.745073 5.944514 4.359260 9 O 5.034717 4.322573 5.410132 6.557814 5.265662 10 N 6.111857 4.990494 5.544479 6.748345 4.853925 11 C 7.298307 6.292963 6.928635 8.127822 6.258014 12 C 8.508108 7.375634 7.797155 8.980181 6.921166 13 O 8.537764 7.292801 7.490720 8.633636 6.465260 14 C 7.457043 6.669798 7.319182 8.465469 6.735970 15 S 8.738084 8.102593 8.927831 10.068349 8.463840 16 N 9.700153 8.624798 9.120335 10.309244 8.274164 17 C 10.951006 9.815007 10.174709 11.340070 9.214911 18 C 11.587096 10.507072 10.762351 11.887576 9.755799 19 O 12.721018 11.615763 11.798350 12.902351 10.738081 20 O 10.900090 9.920948 10.184215 11.286570 9.232301 21 H 1.017869 2.037934 2.437142 2.287948 3.768804 22 H 1.017176 2.046035 3.275587 3.635919 4.400749 23 H 2.158372 1.110734 2.094256 2.893962 2.833117 24 H 4.237387 3.234047 1.871692 2.263480 0.976252 25 H 2.545686 2.140711 3.484859 4.463917 3.898864 26 H 2.788047 2.164004 2.767045 3.768356 2.849894 27 H 4.025430 2.766651 3.602586 4.745135 3.426570 28 H 4.310958 2.946126 3.138571 4.327603 2.389562 29 H 6.370026 5.118187 5.409710 6.587213 4.515189 30 H 7.510860 6.562654 7.380196 8.587590 6.841388 31 H 6.557703 5.899642 6.615165 7.725877 6.174955 32 H 7.994592 7.178730 7.635516 8.744534 6.924050 33 H 9.771145 8.803811 9.434716 10.631102 8.698304 34 H 11.739797 10.616837 11.057577 12.238275 10.138198 35 H 10.908401 9.682668 9.923991 11.066101 8.886245 36 H 11.544611 10.599885 10.791564 11.856042 9.817804 37 H 8.073212 7.541079 8.552900 9.684915 8.266548 6 7 8 9 10 6 C 0.000000 7 C 1.535763 0.000000 8 C 2.524472 1.524928 0.000000 9 O 2.893952 2.424256 1.231558 0.000000 10 N 3.662261 2.449540 1.361472 2.259779 0.000000 11 C 4.872924 3.801249 2.432422 2.733961 1.442503 12 C 6.054849 4.823131 3.693637 4.215077 2.405634 13 O 6.118088 4.802758 4.004379 4.808874 2.650483 14 C 5.150802 4.479829 3.090994 3.029092 2.490692 15 S 6.569561 5.990788 4.497064 4.019139 4.068805 16 N 7.256652 6.068792 4.815604 5.100188 3.635944 17 C 8.497474 7.258258 6.116210 6.502403 4.850639 18 C 9.155533 8.047832 6.916901 7.294882 5.645593 19 O 10.294129 9.166885 8.085239 8.496349 6.790730 20 O 8.521231 7.582393 6.421967 6.729334 5.239415 21 H 3.330407 4.610641 5.820099 6.010730 6.959049 22 H 2.778787 4.077141 5.011500 4.919622 6.298288 23 H 2.154152 2.682398 4.057503 4.495330 5.120533 24 H 3.776773 3.937478 5.262489 6.205577 5.634144 25 H 1.095085 2.138070 2.625890 2.501321 3.939544 26 H 1.095690 2.177999 2.855095 3.219945 3.792588 27 H 2.167041 1.099879 2.119437 2.841452 3.000504 28 H 2.184420 1.093300 2.173194 3.290844 2.543445 29 H 3.965694 2.636795 2.095983 3.184949 1.014675 30 H 5.169262 4.103182 2.668594 2.627462 2.076580 31 H 4.365846 3.973761 2.681745 2.456996 2.549152 32 H 5.698857 5.043744 3.817510 3.963201 3.018960 33 H 7.370432 6.299855 4.909696 4.944864 3.910895 34 H 9.294930 8.033667 6.840440 7.118471 5.642571 35 H 8.468565 7.138923 6.173440 6.739837 4.852660 36 H 9.211670 8.346173 7.229445 7.536266 6.071045 37 H 6.047057 5.577290 4.091880 3.305736 4.040288 11 12 13 14 15 11 C 0.000000 12 C 1.532658 0.000000 13 O 2.416185 1.227038 0.000000 14 C 1.562349 2.552100 3.456008 0.000000 15 S 2.840736 3.584335 4.731793 1.844443 0.000000 16 N 2.434628 1.362561 2.285559 3.050688 3.370047 17 C 3.794889 2.445684 2.809899 4.322094 4.553481 18 C 4.597383 3.354950 3.601207 4.677253 4.857531 19 O 5.788978 4.486184 4.573321 5.870455 5.980473 20 O 4.192905 3.271876 3.656679 3.866727 4.108976 21 H 8.201794 9.350719 9.294785 8.402867 9.730129 22 H 7.397624 8.690448 8.830698 7.576523 8.697196 23 H 6.441568 7.469098 7.360857 7.041993 8.426674 24 H 7.020480 7.556378 6.985029 7.482308 9.252476 25 H 4.944194 6.289058 6.549982 5.113342 6.285920 26 H 4.914755 6.064591 6.116810 4.912816 6.399942 27 H 4.282073 5.234528 5.202292 5.188002 6.557289 28 H 3.981959 4.712967 4.426544 4.717576 6.396440 29 H 2.101980 2.435690 2.178217 3.183692 4.842654 30 H 1.095988 2.154852 3.148740 2.166919 2.782727 31 H 2.176012 3.429285 4.181097 1.087307 2.417224 32 H 2.210810 2.623387 3.322746 1.093012 2.388177 33 H 2.518942 2.042581 3.163240 2.801337 2.588928 34 H 4.508516 3.290957 3.753184 5.053565 4.953041 35 H 4.066978 2.559444 2.440357 4.843435 5.379723 36 H 5.084212 4.206012 4.483637 4.604714 4.788366 37 H 3.045336 4.162639 5.306807 2.378705 1.350312 16 17 18 19 20 16 N 0.000000 17 C 1.441891 0.000000 18 C 2.520974 1.527557 0.000000 19 O 3.644746 2.411517 1.209010 0.000000 20 O 2.702183 2.405790 1.349026 2.254073 0.000000 21 H 10.577794 11.792970 12.425925 13.539311 11.755085 22 H 9.815725 11.123609 11.837473 12.999040 11.176392 23 H 8.704950 9.883397 10.713145 11.815035 10.251735 24 H 8.915396 9.761177 10.230725 11.152773 9.719329 25 H 7.374093 8.703400 9.403399 10.579183 8.745899 26 H 7.259968 8.461338 8.943376 10.064239 8.182928 27 H 6.428776 7.605902 8.555433 9.661006 8.229109 28 H 6.044413 7.087724 7.801256 8.857351 7.371798 29 H 3.788048 4.784005 5.548425 6.615468 5.245536 30 H 2.651740 4.071883 5.075513 6.251803 4.816400 31 H 4.096108 5.383090 5.715679 6.897978 4.830284 32 H 3.066443 4.076994 4.104058 5.244045 3.108160 33 H 1.014955 2.130492 2.969462 4.084472 2.936089 34 H 2.093354 1.094485 2.124004 2.657189 3.157429 35 H 2.064857 1.093529 2.122298 2.740207 3.066035 36 H 3.673273 3.229030 1.871231 2.287334 0.975871 37 H 4.138554 5.463500 6.009726 7.157350 5.366910 21 22 23 24 25 21 H 0.000000 22 H 1.647067 0.000000 23 H 2.530894 2.374919 0.000000 24 H 4.238320 5.126630 3.621587 0.000000 25 H 3.539869 2.481039 2.587809 4.841945 0.000000 26 H 3.621937 3.305970 3.051774 3.690717 1.752144 27 H 4.717587 4.102265 2.392910 4.338261 2.540394 28 H 4.947975 4.752100 3.080428 3.221965 3.057099 29 H 7.125196 6.674852 5.214569 5.183982 4.473031 30 H 8.439078 7.464314 6.587055 7.666705 5.050751 31 H 7.517707 6.674756 6.372591 6.956390 4.257689 32 H 8.898440 8.228466 7.629795 7.567826 5.810819 33 H 10.695469 9.808965 8.912961 9.401410 7.343935 34 H 12.599182 11.843930 10.622242 10.714874 9.423082 35 H 11.692913 11.133048 9.692087 9.366476 8.786973 36 H 12.384334 11.863541 10.991943 10.248988 9.462199 37 H 9.084146 7.895011 7.795128 9.133089 5.573529 26 27 28 29 30 26 H 0.000000 27 H 3.078324 0.000000 28 H 2.503398 1.763331 0.000000 29 H 4.064017 3.152976 2.303846 0.000000 30 H 5.384762 4.361782 4.494932 2.846137 0.000000 31 H 4.047766 4.778114 4.332686 3.337821 2.688600 32 H 5.303356 5.846012 5.072277 3.431415 3.039350 33 H 7.368367 6.669233 6.432993 4.296062 2.479827 34 H 9.326511 8.289195 7.941042 5.652846 4.551815 35 H 8.475855 7.427268 6.839521 4.573049 4.424179 36 H 8.787779 9.048980 8.089431 6.040775 5.746150 37 H 6.030684 6.019280 6.191789 4.971431 2.624602 31 32 33 34 35 31 H 0.000000 32 H 1.776788 0.000000 33 H 3.849520 2.988197 0.000000 34 H 6.127370 4.928961 2.451288 0.000000 35 H 5.838943 4.584319 2.974055 1.764889 0.000000 36 H 5.490915 3.733790 3.866056 3.883297 3.811501 37 H 2.519453 3.281845 3.372458 5.789924 6.199851 36 37 36 H 0.000000 37 H 6.098406 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.020461 1.093949 0.337966 2 6 0 -5.070177 0.124303 -0.203707 3 6 0 -5.434139 -1.232844 0.396404 4 8 0 -6.551413 -1.543467 0.748446 5 8 0 -4.390761 -2.088969 0.483314 6 6 0 -3.632119 0.601850 0.065662 7 6 0 -2.545305 -0.089583 -0.770595 8 6 0 -1.224254 0.667854 -0.689845 9 8 0 -1.158876 1.897664 -0.695191 10 7 0 -0.101113 -0.097407 -0.609015 11 6 0 1.200207 0.522822 -0.557054 12 6 0 2.252964 -0.577177 -0.732394 13 8 0 1.954556 -1.767231 -0.713774 14 6 0 1.420631 1.304308 0.777721 15 16 0 2.557000 2.743792 0.581448 16 7 0 3.521642 -0.116059 -0.917863 17 6 0 4.652817 -1.010203 -0.918307 18 6 0 5.328149 -1.242935 0.431949 19 8 0 6.345082 -1.883959 0.560952 20 8 0 4.678130 -0.663368 1.462216 21 1 0 -6.948445 0.676444 0.362354 22 1 0 -6.059367 1.914375 -0.262063 23 1 0 -5.174557 -0.030592 -1.298623 24 1 0 -4.755953 -2.918249 0.846628 25 1 0 -3.592206 1.672357 -0.161570 26 1 0 -3.413966 0.507703 1.135280 27 1 0 -2.842092 -0.090698 -1.829675 28 1 0 -2.419772 -1.133847 -0.472169 29 1 0 -0.120117 -1.111905 -0.609329 30 1 0 1.288924 1.236454 -1.384127 31 1 0 0.462637 1.672327 1.136952 32 1 0 1.871129 0.668789 1.544430 33 1 0 3.678882 0.882362 -0.825324 34 1 0 5.425118 -0.650842 -1.605553 35 1 0 4.318138 -1.986342 -1.280176 36 1 0 5.189013 -0.885509 2.263450 37 1 0 1.673775 3.497405 -0.107990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6081208 0.1006959 0.0915856 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1692.8843519892 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13296016 A.U. after 12 cycles Convg = 0.8128D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005526083 RMS 0.000938528 Step number 36 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.05D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00039 0.00142 0.00230 0.00263 0.00492 Eigenvalues --- 0.00590 0.00766 0.00902 0.01220 0.01435 Eigenvalues --- 0.01554 0.01742 0.02024 0.02291 0.02757 Eigenvalues --- 0.03063 0.03456 0.03518 0.03824 0.03973 Eigenvalues --- 0.03987 0.04255 0.04282 0.04340 0.04721 Eigenvalues --- 0.04869 0.04950 0.05130 0.05453 0.05507 Eigenvalues --- 0.05691 0.05773 0.05977 0.06996 0.07366 Eigenvalues --- 0.07475 0.08813 0.09559 0.10829 0.11816 Eigenvalues --- 0.12691 0.12893 0.13622 0.13970 0.15432 Eigenvalues --- 0.15933 0.16004 0.16101 0.16128 0.16291 Eigenvalues --- 0.16663 0.18566 0.19028 0.19237 0.20011 Eigenvalues --- 0.21657 0.21936 0.22099 0.22616 0.23324 Eigenvalues --- 0.24312 0.24733 0.24928 0.25326 0.25405 Eigenvalues --- 0.25569 0.26095 0.27117 0.27578 0.28053 Eigenvalues --- 0.29735 0.31551 0.33674 0.34174 0.34215 Eigenvalues --- 0.34267 0.34310 0.34315 0.34396 0.34487 Eigenvalues --- 0.34587 0.34806 0.35044 0.35986 0.38226 Eigenvalues --- 0.38355 0.39376 0.40739 0.42149 0.43920 Eigenvalues --- 0.44099 0.46538 0.50371 0.59354 0.61182 Eigenvalues --- 0.63410 0.65674 0.68540 0.75080 0.76679 Eigenvalues --- 0.92152 0.92560 0.93792 0.94059 1.00338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.752 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.70546 -1.70546 Cosine: 0.976 > 0.970 Length: 0.974 GDIIS step was calculated using 2 of the last 36 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.13631760 RMS(Int)= 0.00556610 Iteration 2 RMS(Cart)= 0.00886662 RMS(Int)= 0.00047058 Iteration 3 RMS(Cart)= 0.00004025 RMS(Int)= 0.00047024 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76227 -0.00009 0.00205 0.00352 0.00557 2.76784 R2 1.92349 0.00003 0.00018 -0.00082 -0.00064 1.92285 R3 1.92218 -0.00012 0.00039 -0.00022 0.00017 1.92236 R4 2.88729 0.00016 0.00119 -0.00140 -0.00021 2.88709 R5 2.90835 0.00067 -0.00323 -0.00465 -0.00788 2.90047 R6 2.09898 0.00012 0.00007 -0.00148 -0.00141 2.09758 R7 2.29017 -0.00011 0.00030 -0.00019 0.00011 2.29029 R8 2.55577 0.00122 -0.00108 0.00629 0.00522 2.56099 R9 1.84485 0.00029 0.00013 -0.00276 -0.00263 1.84222 R10 2.90217 -0.00052 0.00123 -0.00302 -0.00179 2.90038 R11 2.06941 -0.00003 0.00024 0.00098 0.00121 2.07062 R12 2.07055 0.00007 0.00014 0.00083 0.00097 2.07153 R13 2.88170 0.00025 0.00073 -0.00027 0.00046 2.88216 R14 2.07847 0.00030 -0.00013 0.00202 0.00189 2.08036 R15 2.06604 -0.00037 -0.00045 -0.00125 -0.00171 2.06433 R16 2.32731 -0.00005 -0.00063 0.00134 0.00071 2.32801 R17 2.57281 0.00132 -0.00058 -0.00975 -0.01033 2.56248 R18 2.72594 0.00249 0.00001 0.00459 0.00460 2.73053 R19 1.91746 -0.00087 0.00052 -0.00199 -0.00146 1.91599 R20 2.89630 0.00187 0.00129 0.00613 0.00743 2.90373 R21 2.95241 -0.00111 -0.00596 -0.01579 -0.02175 2.93066 R22 2.07112 0.00028 -0.00013 -0.00184 -0.00197 2.06914 R23 2.31877 0.00049 0.00063 0.00254 0.00317 2.32194 R24 2.57487 -0.00085 -0.00141 -0.00921 -0.01062 2.56425 R25 3.48549 -0.00007 0.00468 0.01540 0.02008 3.50557 R26 2.05471 0.00067 -0.00103 0.01013 0.00910 2.06381 R27 2.06549 0.00021 -0.00029 0.00045 0.00016 2.06566 R28 2.55172 0.00016 -0.00021 -0.00166 -0.00187 2.54985 R29 2.72478 0.00108 -0.00058 0.00299 0.00241 2.72719 R30 1.91799 0.00002 0.00150 -0.00137 0.00013 1.91812 R31 2.88666 -0.00018 0.00034 -0.00595 -0.00560 2.88106 R32 2.06828 -0.00013 -0.00020 -0.00040 -0.00060 2.06768 R33 2.06647 0.00014 0.00007 0.00071 0.00078 2.06725 R34 2.28470 -0.00001 0.00040 0.00005 0.00046 2.28516 R35 2.54929 0.00273 -0.00114 0.01122 0.01008 2.55937 R36 1.84413 0.00032 0.00004 -0.00259 -0.00254 1.84159 A1 1.90656 0.00020 -0.00100 0.00849 0.00746 1.91402 A2 1.91911 -0.00039 0.00015 0.00156 0.00169 1.92080 A3 1.88609 0.00009 -0.00094 0.00760 0.00662 1.89271 A4 1.86378 -0.00048 0.00080 0.01522 0.01599 1.87977 A5 1.91427 -0.00053 0.00033 -0.00679 -0.00647 1.90780 A6 1.97872 0.00014 -0.00111 0.00268 0.00136 1.98008 A7 2.01468 0.00103 0.00187 -0.00700 -0.00510 2.00958 A8 1.81411 -0.00001 0.00014 0.01011 0.01015 1.82427 A9 1.87928 -0.00008 -0.00204 -0.01322 -0.01527 1.86401 A10 2.16684 -0.00066 -0.00179 0.00468 0.00221 2.16905 A11 1.98640 0.00092 0.00233 -0.00225 -0.00059 1.98581 A12 2.12976 -0.00028 -0.00060 -0.00358 -0.00483 2.12493 A13 1.84735 -0.00001 0.00076 0.00254 0.00330 1.85065 A14 2.01112 0.00135 0.00038 0.01187 0.01225 2.02337 A15 1.87660 -0.00054 -0.00060 -0.01642 -0.01703 1.85958 A16 1.90735 -0.00041 -0.00120 -0.00770 -0.00903 1.89832 A17 1.87689 -0.00049 -0.00176 -0.00454 -0.00624 1.87064 A18 1.93048 -0.00024 0.00090 0.00929 0.01019 1.94068 A19 1.85387 0.00025 0.00244 0.00652 0.00888 1.86275 A20 1.93970 -0.00009 -0.00334 -0.00139 -0.00484 1.93486 A21 1.91115 -0.00029 -0.00157 -0.00548 -0.00713 1.90402 A22 1.94191 0.00045 0.00060 0.01115 0.01170 1.95361 A23 1.86007 0.00040 -0.00202 -0.00854 -0.01064 1.84942 A24 1.93960 -0.00028 0.00449 0.00937 0.01382 1.95342 A25 1.86800 -0.00019 0.00186 -0.00646 -0.00452 1.86348 A26 2.14332 -0.00096 -0.00197 -0.00753 -0.00960 2.13373 A27 2.02485 -0.00178 0.00185 0.00647 0.00821 2.03306 A28 2.11502 0.00274 0.00012 0.00108 0.00110 2.11611 A29 2.09979 0.00553 0.00252 -0.00443 -0.00238 2.09741 A30 2.14900 -0.00225 0.00018 -0.00276 -0.00304 2.14595 A31 2.03398 -0.00330 -0.00171 0.00516 0.00297 2.03695 A32 1.88278 -0.00204 -0.00113 -0.01899 -0.02079 1.86199 A33 1.95317 0.00083 -0.00630 -0.01725 -0.02410 1.92907 A34 1.90266 0.00030 0.00229 0.00299 0.00561 1.90827 A35 1.93888 0.00035 -0.00227 -0.01147 -0.01453 1.92435 A36 1.90222 0.00068 0.00476 0.02984 0.03470 1.93691 A37 1.88347 -0.00009 0.00306 0.01653 0.01967 1.90314 A38 2.12621 -0.00044 -0.00281 -0.00925 -0.01357 2.11264 A39 1.99571 0.00233 0.00113 0.01121 0.01081 2.00652 A40 2.16123 -0.00189 0.00192 -0.00126 -0.00091 2.16032 A41 1.96751 0.00427 -0.00005 0.06203 0.06179 2.02930 A42 1.90420 -0.00096 0.00016 -0.00967 -0.01048 1.89371 A43 1.94615 -0.00129 -0.00071 -0.02205 -0.02229 1.92387 A44 1.89002 -0.00115 -0.00380 0.01563 0.01108 1.90111 A45 1.84886 -0.00149 -0.00240 -0.04193 -0.04372 1.80514 A46 1.90518 0.00056 0.00696 -0.00481 0.00196 1.90714 A47 1.65782 0.00219 0.00991 0.04006 0.04996 1.70778 A48 2.11839 -0.00019 -0.00191 -0.00807 -0.01275 2.10564 A49 2.05414 0.00043 -0.00501 -0.00860 -0.01645 2.03770 A50 2.08117 -0.00037 0.00286 -0.01012 -0.01020 2.07097 A51 2.02755 -0.00075 0.00058 -0.00558 -0.00500 2.02255 A52 1.92853 0.00021 -0.00113 0.00234 0.00121 1.92975 A53 1.88973 0.00006 0.00220 -0.00237 -0.00016 1.88956 A54 1.86827 0.00028 -0.00076 0.00149 0.00073 1.86900 A55 1.86692 0.00031 -0.00084 0.00515 0.00431 1.87123 A56 1.87681 -0.00008 -0.00010 -0.00067 -0.00078 1.87603 A57 2.14952 -0.00001 -0.00090 0.00804 0.00713 2.15665 A58 1.97860 -0.00033 0.00074 -0.00502 -0.00429 1.97430 A59 2.15506 0.00034 0.00017 -0.00302 -0.00287 2.15220 A60 1.85146 -0.00008 -0.00062 -0.00190 -0.00252 1.84894 D1 -0.70902 0.00028 -0.00616 0.02314 0.01697 -0.69204 D2 -2.90381 -0.00034 -0.00920 0.02604 0.01686 -2.88695 D3 1.27823 0.00005 -0.00608 0.04597 0.03992 1.31814 D4 -2.77607 0.00029 -0.00450 0.00784 0.00330 -2.77277 D5 1.31232 -0.00033 -0.00754 0.01074 0.00319 1.31551 D6 -0.78883 0.00005 -0.00442 0.03067 0.02625 -0.76258 D7 0.48994 0.00054 0.03244 -0.05656 -0.02404 0.46590 D8 -2.67189 -0.00058 0.02892 -0.12007 -0.09111 -2.76301 D9 2.62282 0.00017 0.03468 -0.05844 -0.02373 2.59909 D10 -0.53901 -0.00095 0.03116 -0.12195 -0.09080 -0.62981 D11 -1.60657 0.00061 0.03326 -0.07163 -0.03842 -1.64498 D12 1.51479 -0.00051 0.02974 -0.13514 -0.10549 1.40930 D13 -2.85470 0.00026 -0.00097 0.03579 0.03478 -2.81992 D14 -0.76253 0.00010 -0.00342 0.02564 0.02215 -0.74038 D15 1.24255 -0.00010 -0.00148 0.02064 0.01917 1.26172 D16 1.32282 0.00058 -0.00357 0.02595 0.02238 1.34521 D17 -2.86819 0.00042 -0.00601 0.01579 0.00975 -2.85844 D18 -0.86311 0.00021 -0.00408 0.01079 0.00677 -0.85634 D19 -0.69415 0.00005 -0.00345 0.02636 0.02291 -0.67124 D20 1.39802 -0.00011 -0.00590 0.01620 0.01028 1.40830 D21 -2.88009 -0.00032 -0.00396 0.01120 0.00731 -2.87278 D22 -3.10646 0.00051 0.00264 0.02680 0.02932 -3.07714 D23 0.01538 -0.00059 -0.00080 -0.03509 -0.03577 -0.02039 D24 2.89955 -0.00009 -0.01029 -0.07207 -0.08239 2.81717 D25 0.84924 -0.00034 -0.00479 -0.05734 -0.06220 0.78703 D26 -1.21218 -0.00019 -0.00647 -0.05271 -0.05920 -1.27138 D27 0.80754 0.00010 -0.00848 -0.05538 -0.06385 0.74368 D28 -1.24278 -0.00016 -0.00299 -0.04066 -0.04367 -1.28645 D29 2.97899 -0.00001 -0.00466 -0.03602 -0.04067 2.93833 D30 -1.20973 0.00021 -0.01086 -0.06550 -0.07632 -1.28605 D31 3.02314 -0.00005 -0.00537 -0.05078 -0.05613 2.96701 D32 0.96172 0.00010 -0.00705 -0.04614 -0.05313 0.90860 D33 -0.68928 -0.00037 -0.02459 0.02790 0.00333 -0.68595 D34 2.45139 0.00053 -0.02340 0.05310 0.02965 2.48104 D35 1.39187 -0.00053 -0.02962 0.01530 -0.01423 1.37764 D36 -1.75065 0.00036 -0.02843 0.04050 0.01209 -1.73857 D37 -2.86203 -0.00067 -0.02622 0.00755 -0.01866 -2.88070 D38 0.27863 0.00022 -0.02503 0.03275 0.00765 0.28629 D39 3.11862 -0.00105 0.01145 -0.09986 -0.08840 3.03022 D40 0.00919 -0.00018 -0.01451 -0.02181 -0.03644 -0.02725 D41 -0.02389 -0.00017 0.01261 -0.07511 -0.06237 -0.08626 D42 -3.13331 0.00070 -0.01334 0.00294 -0.01041 3.13946 D43 -2.96154 0.00097 -0.01734 0.07031 0.05321 -2.90833 D44 1.18373 0.00139 -0.00964 0.10865 0.09884 1.28257 D45 -0.89832 0.00079 -0.01105 0.09683 0.08581 -0.81251 D46 0.14995 0.00016 0.00701 -0.00288 0.00431 0.15426 D47 -1.98797 0.00058 0.01471 0.03546 0.04994 -1.93803 D48 2.21317 -0.00002 0.01330 0.02365 0.03691 2.25008 D49 -0.16487 -0.00043 -0.00146 -0.09018 -0.09159 -0.25646 D50 2.96784 0.00016 0.01342 -0.00680 0.00628 2.97412 D51 1.98180 -0.00055 -0.01155 -0.13166 -0.14293 1.83887 D52 -1.16867 0.00005 0.00333 -0.04828 -0.04506 -1.21373 D53 -2.22838 -0.00001 -0.00616 -0.09947 -0.10537 -2.33374 D54 0.90433 0.00058 0.00872 -0.01609 -0.00749 0.89684 D55 -2.62336 -0.00151 -0.14089 -0.02209 -0.16301 -2.78637 D56 -0.52298 -0.00087 -0.14562 0.03110 -0.11432 -0.63730 D57 1.58273 -0.00162 -0.13728 0.00465 -0.13231 1.45043 D58 1.55422 0.00029 -0.13347 0.02200 -0.11178 1.44244 D59 -2.62859 0.00093 -0.13820 0.07519 -0.06309 -2.69168 D60 -0.52288 0.00018 -0.12986 0.04874 -0.08107 -0.60395 D61 -0.53004 -0.00069 -0.13986 -0.01807 -0.15818 -0.68821 D62 1.57034 -0.00005 -0.14459 0.03511 -0.10949 1.46085 D63 -2.60713 -0.00081 -0.13625 0.00867 -0.12747 -2.73460 D64 2.99345 -0.00076 -0.01348 -0.09800 -0.11133 2.88212 D65 0.11235 -0.00018 0.00451 0.01955 0.02348 0.13583 D66 -0.15723 -0.00015 0.00166 -0.01275 -0.01051 -0.16774 D67 -3.03832 0.00043 0.01965 0.10479 0.12430 -2.91403 D68 1.25782 -0.00027 0.03637 -0.16734 -0.13021 1.12761 D69 -0.85068 -0.00098 0.03882 -0.20526 -0.16693 -1.01761 D70 -2.89251 -0.00030 0.03383 -0.18567 -0.15211 -3.04462 D71 -1.58403 0.00013 0.02561 -0.01552 0.01000 -1.57403 D72 2.56698 0.00014 0.02712 -0.01525 0.01178 2.57876 D73 0.51578 0.00008 0.02657 -0.01436 0.01213 0.52791 D74 1.29313 -0.00034 0.00628 -0.13461 -0.12824 1.16489 D75 -0.83905 -0.00033 0.00779 -0.13434 -0.12646 -0.96551 D76 -2.89025 -0.00039 0.00725 -0.13345 -0.12611 -3.01636 D77 -3.03912 -0.00010 0.00478 0.09217 0.09695 -2.94218 D78 0.10245 -0.00000 0.00301 0.08606 0.08906 0.19151 D79 -0.87548 -0.00012 0.00309 0.09253 0.09562 -0.77986 D80 2.26609 -0.00002 0.00132 0.08643 0.08774 2.35383 D81 1.13204 0.00007 0.00220 0.09495 0.09716 1.22920 D82 -2.00958 0.00017 0.00043 0.08885 0.08928 -1.92030 D83 3.13053 -0.00009 0.00270 0.00627 0.00895 3.13948 D84 -0.01109 0.00001 0.00092 0.00015 0.00109 -0.01000 Item Value Threshold Converged? Maximum Force 0.005526 0.002500 NO RMS Force 0.000939 0.001667 YES Maximum Displacement 0.678268 0.010000 NO RMS Displacement 0.138030 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464680 0.000000 3 C 2.416665 1.527780 0.000000 4 O 2.739698 2.426656 1.211969 0.000000 5 O 3.612351 2.416686 1.355218 2.243670 0.000000 6 C 2.447000 1.534864 2.585029 3.675670 2.848882 7 C 3.830669 2.602250 3.333991 4.539794 3.018153 8 C 4.885378 3.901693 4.768693 5.964092 4.430303 9 O 4.945389 4.270051 5.397392 6.534949 5.315755 10 N 6.100338 5.004896 5.613785 6.819119 4.979530 11 C 7.279616 6.302155 7.010606 8.212702 6.412735 12 C 8.492372 7.377933 7.878621 9.072612 7.067028 13 O 8.522984 7.296020 7.565636 8.723586 6.591339 14 C 7.509352 6.740193 7.458680 8.610207 6.955982 15 S 8.905394 8.284940 9.147691 10.288487 8.742778 16 N 9.679321 8.620321 9.196522 10.396133 8.416183 17 C 10.923422 9.803414 10.241406 11.421343 9.340842 18 C 11.548947 10.491825 10.852196 12.001172 9.928763 19 O 12.707925 11.631334 11.928326 13.060778 10.953763 20 O 10.813335 9.856393 10.235189 11.363607 9.382741 21 H 1.017529 2.045415 2.459548 2.315691 3.799113 22 H 1.017267 2.049863 3.288703 3.655903 4.418745 23 H 2.161327 1.109989 2.101593 2.917319 2.792597 24 H 4.272928 3.235230 1.875317 2.264263 0.974861 25 H 2.510971 2.124693 3.469244 4.442671 3.915785 26 H 2.782227 2.154071 2.746500 3.737369 2.897309 27 H 4.000947 2.746790 3.580932 4.728208 3.375405 28 H 4.348158 2.990010 3.201300 4.392316 2.455539 29 H 6.386185 5.154951 5.502584 6.687179 4.653787 30 H 7.403801 6.494228 7.381532 8.585387 6.915805 31 H 6.635092 6.002492 6.791272 7.904390 6.441192 32 H 8.007437 7.193436 7.719840 8.841596 7.087822 33 H 9.747194 8.800680 9.510947 10.714507 8.846670 34 H 11.718956 10.608275 11.115888 12.307145 10.246094 35 H 10.871962 9.660276 9.966859 11.123653 8.971896 36 H 11.459738 10.542438 10.864104 11.960285 10.001191 37 H 8.450504 7.926678 8.971022 10.105849 8.724504 6 7 8 9 10 6 C 0.000000 7 C 1.534816 0.000000 8 C 2.519696 1.525173 0.000000 9 O 2.877155 2.418518 1.231932 0.000000 10 N 3.666386 2.451447 1.356006 2.255961 0.000000 11 C 4.889604 3.800565 2.428200 2.730069 1.444936 12 C 6.056336 4.796198 3.673001 4.205410 2.392444 13 O 6.094825 4.766372 3.971090 4.786190 2.624467 14 C 5.221696 4.510174 3.105819 3.069462 2.462615 15 S 6.763885 6.143695 4.649933 4.243237 4.135866 16 N 7.265446 6.042117 4.804056 5.107086 3.627395 17 C 8.485336 7.218241 6.090686 6.498131 4.824880 18 C 9.114822 7.982094 6.837522 7.216683 5.569983 19 O 10.272959 9.128611 8.024111 8.424934 6.738664 20 O 8.423830 7.454718 6.268564 6.573980 5.087803 21 H 3.325690 4.618122 5.794417 5.927230 6.967467 22 H 2.774787 4.061891 4.942802 4.791797 6.245734 23 H 2.138388 2.668743 4.009403 4.398934 5.096601 24 H 3.793670 3.959806 5.340075 6.262081 5.777530 25 H 1.095727 2.133017 2.588126 2.442759 3.901485 26 H 1.096205 2.184897 2.894651 3.267049 3.842337 27 H 2.161696 1.100877 2.112267 2.821262 2.990039 28 H 2.191242 1.092398 2.182561 3.295918 2.565251 29 H 3.970867 2.638506 2.088659 3.179639 1.013900 30 H 5.130821 4.064883 2.640289 2.589409 2.081934 31 H 4.467634 4.036261 2.705412 2.477103 2.535864 32 H 5.699078 4.989954 3.756413 3.950807 2.912278 33 H 7.388712 6.283658 4.905270 4.959857 3.901939 34 H 9.302559 8.009513 6.845818 7.157398 5.642922 35 H 8.437544 7.089602 6.145992 6.738026 4.826368 36 H 9.107519 8.217383 7.062482 7.353651 5.913193 37 H 6.459298 5.915469 4.407118 3.707433 4.213849 11 12 13 14 15 11 C 0.000000 12 C 1.536588 0.000000 13 O 2.412101 1.228717 0.000000 14 C 1.550838 2.533049 3.371249 0.000000 15 S 2.897080 3.558657 4.641147 1.855070 0.000000 16 N 2.441814 1.356940 2.281436 3.062939 3.346243 17 C 3.786692 2.433173 2.790773 4.269464 4.421951 18 C 4.529428 3.331174 3.571081 4.528854 4.519422 19 O 5.732931 4.483866 4.586531 5.708745 5.589197 20 O 4.058404 3.209449 3.561826 3.649829 3.675377 21 H 8.200471 9.356449 9.308986 8.470756 9.903615 22 H 7.319399 8.612904 8.767237 7.570803 8.823999 23 H 6.387576 7.403477 7.323796 7.047056 8.553897 24 H 7.203248 7.740056 7.150139 7.730810 9.546318 25 H 4.905746 6.241372 6.486630 5.130341 6.457251 26 H 5.011572 6.145918 6.137480 5.070695 6.655930 27 H 4.241265 5.160677 5.150219 5.185175 6.698312 28 H 4.009720 4.711930 4.406960 4.760686 6.525504 29 H 2.105409 2.415811 2.143110 3.138405 4.858666 30 H 1.094944 2.182804 3.194692 2.170718 2.937164 31 H 2.161657 3.426596 4.127745 1.092121 2.438892 32 H 2.184560 2.598408 3.168752 1.093098 2.361750 33 H 2.514621 2.027680 3.146910 2.816715 2.582988 34 H 4.529167 3.283538 3.738019 5.052294 4.906255 35 H 4.065640 2.546662 2.417385 4.770722 5.257430 36 H 4.939650 4.152361 4.405705 4.354035 4.264078 37 H 3.091287 4.082291 5.236594 2.438354 1.349321 16 17 18 19 20 16 N 0.000000 17 C 1.443166 0.000000 18 C 2.515572 1.524591 0.000000 19 O 3.638163 2.413585 1.209252 0.000000 20 O 2.697879 2.404201 1.354360 2.257319 0.000000 21 H 10.574004 11.787070 12.421128 13.565869 11.703822 22 H 9.726744 11.033305 11.725212 12.908174 11.011345 23 H 8.618997 9.803791 10.635026 11.774500 10.122179 24 H 9.096669 9.929605 10.465754 11.438247 9.938959 25 H 7.334929 8.648013 9.298379 10.486890 8.575379 26 H 7.363006 8.525362 8.978431 10.110723 8.168865 27 H 6.343697 7.525049 8.456228 9.596013 8.068150 28 H 6.039827 7.062465 7.769054 8.858703 7.285643 29 H 3.765308 4.741329 5.478105 6.579367 5.105239 30 H 2.691689 4.125822 5.051400 6.238072 4.714620 31 H 4.108862 5.342802 5.585418 6.753204 4.632450 32 H 3.121874 4.041085 3.992921 5.114808 2.947560 33 H 1.015024 2.125566 2.906300 4.007171 2.868446 34 H 2.095079 1.094168 2.121743 2.633270 3.183941 35 H 2.066151 1.093941 2.123258 2.781500 3.033108 36 H 3.664848 3.225347 1.873176 2.287258 0.974526 37 H 3.953687 5.205280 5.590235 6.682412 4.903770 21 22 23 24 25 21 H 0.000000 22 H 1.650810 0.000000 23 H 2.554304 2.372542 0.000000 24 H 4.272117 5.147047 3.588708 0.000000 25 H 3.508643 2.449889 2.563260 4.854658 0.000000 26 H 3.608675 3.308071 3.034768 3.728187 1.758897 27 H 4.702628 4.072568 2.350596 4.289674 2.547370 28 H 5.003912 4.774521 3.111957 3.286818 3.055760 29 H 7.167712 6.654064 5.224139 5.344403 4.442291 30 H 8.343019 7.295528 6.452546 7.765906 4.959484 31 H 7.610850 6.689921 6.411787 7.248860 4.289718 32 H 8.929857 8.188504 7.580515 7.767708 5.767567 33 H 10.684896 9.714840 8.825675 9.586471 7.312518 34 H 12.592808 11.762833 10.537802 10.857396 9.397712 35 H 11.679790 11.045778 9.618097 9.489314 8.723856 36 H 12.341846 11.694369 10.874136 10.513027 9.273713 37 H 9.462886 8.224250 8.105298 9.600514 5.969556 26 27 28 29 30 26 H 0.000000 27 H 3.077446 0.000000 28 H 2.503890 1.760457 0.000000 29 H 4.095289 3.152364 2.324189 0.000000 30 H 5.430540 4.280963 4.489098 2.861041 0.000000 31 H 4.243191 4.806886 4.417521 3.325479 2.644250 32 H 5.387157 5.765650 5.022823 3.289214 3.049432 33 H 7.486198 6.595711 6.438011 4.273593 2.510549 34 H 9.415505 8.217366 7.921350 5.624365 4.644450 35 H 8.499113 7.353377 6.794084 4.523270 4.503638 36 H 8.762622 8.891829 8.011821 5.905862 5.624512 37 H 6.517861 6.323624 6.499051 5.098979 2.687646 31 32 33 34 35 31 H 0.000000 32 H 1.782015 0.000000 33 H 3.850694 3.070545 0.000000 34 H 6.130076 4.949852 2.482038 0.000000 35 H 5.785032 4.482226 2.978943 1.764462 0.000000 36 H 5.252745 3.541881 3.779787 3.899351 3.789112 37 H 2.670571 3.317334 3.128765 5.560320 6.001976 36 37 36 H 0.000000 37 H 5.562928 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.991138 1.250004 0.215509 2 6 0 -5.082455 0.187983 -0.222316 3 6 0 -5.549928 -1.117274 0.419467 4 8 0 -6.693303 -1.343306 0.751841 5 8 0 -4.584686 -2.065569 0.494693 6 6 0 -3.637136 0.591922 0.099699 7 6 0 -2.542390 -0.167952 -0.661735 8 6 0 -1.222561 0.595269 -0.620498 9 8 0 -1.169035 1.821925 -0.721025 10 7 0 -0.096551 -0.150115 -0.496978 11 6 0 1.202490 0.476033 -0.587912 12 6 0 2.228028 -0.656922 -0.748500 13 8 0 1.924497 -1.824298 -0.514308 14 6 0 1.502770 1.294269 0.694826 15 16 0 2.803946 2.607950 0.544935 16 7 0 3.486412 -0.251323 -1.053860 17 6 0 4.603218 -1.155751 -0.921635 18 6 0 5.302188 -1.156556 0.433290 19 8 0 6.362076 -1.701352 0.638536 20 8 0 4.619458 -0.475527 1.384273 21 1 0 -6.946029 0.898850 0.230986 22 1 0 -5.947258 2.034827 -0.430215 23 1 0 -5.125210 -0.007714 -1.314081 24 1 0 -5.015200 -2.859480 0.861731 25 1 0 -3.542042 1.650323 -0.167436 26 1 0 -3.485395 0.525142 1.183296 27 1 0 -2.821695 -0.232585 -1.724629 28 1 0 -2.431908 -1.193472 -0.301964 29 1 0 -0.110504 -1.160245 -0.410746 30 1 0 1.221572 1.147499 -1.452591 31 1 0 0.573444 1.753746 1.038282 32 1 0 1.892463 0.639262 1.478388 33 1 0 3.663401 0.747808 -1.027654 34 1 0 5.365146 -0.938565 -1.676286 35 1 0 4.243521 -2.173183 -1.100959 36 1 0 5.152408 -0.544343 2.197249 37 1 0 2.161690 3.403856 -0.335240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6506239 0.0989931 0.0907510 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1695.6244812869 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13225597 A.U. after 13 cycles Convg = 0.9074D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007196089 RMS 0.001672281 Step number 37 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.54D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00044 0.00139 0.00252 0.00447 0.00494 Eigenvalues --- 0.00759 0.00837 0.00905 0.01196 0.01450 Eigenvalues --- 0.01554 0.01819 0.02087 0.02350 0.02995 Eigenvalues --- 0.03223 0.03490 0.03656 0.03973 0.03981 Eigenvalues --- 0.04188 0.04227 0.04320 0.04548 0.04740 Eigenvalues --- 0.04749 0.04953 0.05371 0.05526 0.05585 Eigenvalues --- 0.05721 0.05859 0.05972 0.07000 0.07292 Eigenvalues --- 0.07441 0.08951 0.09547 0.10793 0.12168 Eigenvalues --- 0.12754 0.12910 0.13866 0.14164 0.15140 Eigenvalues --- 0.15994 0.16013 0.16097 0.16243 0.16429 Eigenvalues --- 0.17121 0.18668 0.18800 0.18944 0.20186 Eigenvalues --- 0.21814 0.21978 0.22449 0.22795 0.23403 Eigenvalues --- 0.24305 0.24736 0.25053 0.25273 0.25346 Eigenvalues --- 0.25893 0.26263 0.27132 0.27573 0.27955 Eigenvalues --- 0.30088 0.31455 0.33630 0.34174 0.34225 Eigenvalues --- 0.34265 0.34311 0.34319 0.34395 0.34546 Eigenvalues --- 0.34589 0.34772 0.35039 0.35950 0.38228 Eigenvalues --- 0.38374 0.39484 0.40725 0.42112 0.43920 Eigenvalues --- 0.44110 0.46576 0.49840 0.59781 0.61216 Eigenvalues --- 0.63661 0.65471 0.68469 0.75049 0.76680 Eigenvalues --- 0.92136 0.92560 0.93801 0.94082 1.00339 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.625 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.10812170 RMS(Int)= 0.00226972 Iteration 2 RMS(Cart)= 0.00450178 RMS(Int)= 0.00010096 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00010089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76784 -0.00328 0.00000 -0.00215 -0.00215 2.76570 R2 1.92285 0.00013 0.00000 0.00064 0.00064 1.92349 R3 1.92236 -0.00063 0.00000 0.00010 0.00010 1.92246 R4 2.88709 -0.00220 0.00000 0.00198 0.00198 2.88907 R5 2.90047 0.00452 0.00000 0.00590 0.00590 2.90637 R6 2.09758 0.00025 0.00000 0.00086 0.00086 2.09844 R7 2.29029 -0.00000 0.00000 0.00022 0.00022 2.29051 R8 2.56099 -0.00064 0.00000 -0.00381 -0.00381 2.55718 R9 1.84222 0.00120 0.00000 0.00375 0.00375 1.84597 R10 2.90038 -0.00031 0.00000 0.00077 0.00077 2.90115 R11 2.07062 -0.00060 0.00000 -0.00081 -0.00081 2.06981 R12 2.07153 -0.00018 0.00000 -0.00036 -0.00036 2.07117 R13 2.88216 0.00073 0.00000 0.00540 0.00540 2.88756 R14 2.08036 -0.00017 0.00000 -0.00115 -0.00115 2.07921 R15 2.06433 0.00057 0.00000 0.00040 0.00040 2.06473 R16 2.32801 -0.00037 0.00000 -0.00304 -0.00304 2.32497 R17 2.56248 0.00643 0.00000 0.00938 0.00938 2.57186 R18 2.73053 0.00233 0.00000 0.00113 0.00113 2.73167 R19 1.91599 -0.00016 0.00000 0.00201 0.00201 1.91800 R20 2.90373 0.00263 0.00000 0.00772 0.00772 2.91145 R21 2.93066 0.00183 0.00000 0.00425 0.00425 2.93491 R22 2.06914 0.00081 0.00000 0.00262 0.00262 2.07176 R23 2.32194 -0.00032 0.00000 -0.00144 -0.00144 2.32050 R24 2.56425 0.00472 0.00000 0.00810 0.00810 2.57235 R25 3.50557 -0.00526 0.00000 -0.01267 -0.01267 3.49291 R26 2.06381 -0.00217 0.00000 -0.00647 -0.00647 2.05734 R27 2.06566 0.00038 0.00000 0.00046 0.00046 2.06612 R28 2.54985 0.00128 0.00000 0.00404 0.00404 2.55389 R29 2.72719 0.00190 0.00000 0.00221 0.00221 2.72940 R30 1.91812 0.00057 0.00000 0.00221 0.00221 1.92033 R31 2.88106 0.00122 0.00000 0.00569 0.00569 2.88675 R32 2.06768 -0.00009 0.00000 -0.00039 -0.00039 2.06729 R33 2.06725 -0.00014 0.00000 -0.00052 -0.00052 2.06673 R34 2.28516 -0.00138 0.00000 -0.00070 -0.00070 2.28446 R35 2.55937 -0.00069 0.00000 -0.00555 -0.00555 2.55382 R36 1.84159 0.00154 0.00000 0.00376 0.00376 1.84534 A1 1.91402 -0.00062 0.00000 -0.00493 -0.00495 1.90907 A2 1.92080 -0.00061 0.00000 -0.00184 -0.00186 1.91894 A3 1.89271 0.00017 0.00000 -0.00523 -0.00526 1.88745 A4 1.87977 -0.00206 0.00000 -0.01086 -0.01088 1.86889 A5 1.90780 0.00063 0.00000 0.00140 0.00142 1.90922 A6 1.98008 0.00014 0.00000 -0.00131 -0.00140 1.97868 A7 2.00958 0.00124 0.00000 0.00727 0.00727 2.01686 A8 1.82427 -0.00075 0.00000 -0.00832 -0.00840 1.81587 A9 1.86401 0.00080 0.00000 0.01177 0.01177 1.87578 A10 2.16905 0.00007 0.00000 -0.00284 -0.00300 2.16605 A11 1.98581 -0.00174 0.00000 0.00171 0.00155 1.98736 A12 2.12493 0.00183 0.00000 0.00369 0.00353 2.12846 A13 1.85065 -0.00107 0.00000 -0.00243 -0.00243 1.84822 A14 2.02337 -0.00152 0.00000 -0.00299 -0.00300 2.02037 A15 1.85958 0.00118 0.00000 0.01059 0.01058 1.87016 A16 1.89832 0.00143 0.00000 0.00366 0.00364 1.90196 A17 1.87064 0.00027 0.00000 0.00112 0.00111 1.87176 A18 1.94068 -0.00055 0.00000 -0.00682 -0.00682 1.93386 A19 1.86275 -0.00073 0.00000 -0.00513 -0.00516 1.85759 A20 1.93486 0.00225 0.00000 0.00197 0.00193 1.93680 A21 1.90402 -0.00025 0.00000 0.00463 0.00460 1.90862 A22 1.95361 -0.00065 0.00000 -0.00564 -0.00566 1.94795 A23 1.84942 -0.00013 0.00000 0.00772 0.00770 1.85712 A24 1.95342 -0.00146 0.00000 -0.00907 -0.00909 1.94433 A25 1.86348 0.00021 0.00000 0.00154 0.00157 1.86505 A26 2.13373 0.00073 0.00000 0.00460 0.00459 2.13832 A27 2.03306 -0.00400 0.00000 -0.01382 -0.01383 2.01923 A28 2.11611 0.00326 0.00000 0.00937 0.00936 2.12547 A29 2.09741 0.00720 0.00000 0.02993 0.02983 2.12724 A30 2.14595 -0.00212 0.00000 -0.00584 -0.00594 2.14002 A31 2.03695 -0.00508 0.00000 -0.02227 -0.02237 2.01458 A32 1.86199 -0.00074 0.00000 0.00368 0.00354 1.86553 A33 1.92907 0.00131 0.00000 0.00504 0.00493 1.93400 A34 1.90827 -0.00035 0.00000 -0.00150 -0.00149 1.90679 A35 1.92435 0.00093 0.00000 0.01488 0.01483 1.93918 A36 1.93691 -0.00008 0.00000 -0.01405 -0.01400 1.92291 A37 1.90314 -0.00104 0.00000 -0.00786 -0.00780 1.89534 A38 2.11264 0.00020 0.00000 0.00611 0.00562 2.11827 A39 2.00652 0.00270 0.00000 0.00224 0.00175 2.00827 A40 2.16032 -0.00262 0.00000 -0.00368 -0.00418 2.15614 A41 2.02930 -0.00643 0.00000 -0.03300 -0.03316 1.99615 A42 1.89371 0.00256 0.00000 0.00230 0.00180 1.89551 A43 1.92387 0.00089 0.00000 0.01577 0.01594 1.93981 A44 1.90111 0.00041 0.00000 -0.01325 -0.01367 1.88743 A45 1.80514 0.00358 0.00000 0.02773 0.02799 1.83313 A46 1.90714 -0.00090 0.00000 0.00249 0.00248 1.90961 A47 1.70778 -0.00501 0.00000 -0.02045 -0.02045 1.68732 A48 2.10564 0.00077 0.00000 0.00362 0.00358 2.10922 A49 2.03770 0.00072 0.00000 0.00178 0.00173 2.03943 A50 2.07097 -0.00145 0.00000 0.00051 0.00047 2.07144 A51 2.02255 0.00118 0.00000 0.00529 0.00529 2.02784 A52 1.92975 -0.00003 0.00000 -0.00048 -0.00049 1.92926 A53 1.88956 -0.00090 0.00000 -0.00363 -0.00363 1.88594 A54 1.86900 -0.00040 0.00000 -0.00059 -0.00059 1.86841 A55 1.87123 -0.00012 0.00000 -0.00259 -0.00258 1.86865 A56 1.87603 0.00023 0.00000 0.00185 0.00184 1.87788 A57 2.15665 -0.00107 0.00000 -0.00680 -0.00682 2.14984 A58 1.97430 0.00112 0.00000 0.00364 0.00362 1.97792 A59 2.15220 -0.00004 0.00000 0.00324 0.00322 2.15542 A60 1.84894 0.00035 0.00000 0.00173 0.00173 1.85068 D1 -0.69204 0.00062 0.00000 -0.01029 -0.01029 -0.70233 D2 -2.88695 0.00003 0.00000 -0.01303 -0.01303 -2.89998 D3 1.31814 -0.00151 0.00000 -0.02804 -0.02803 1.29012 D4 -2.77277 0.00116 0.00000 0.00032 0.00031 -2.77246 D5 1.31551 0.00058 0.00000 -0.00242 -0.00243 1.31308 D6 -0.76258 -0.00096 0.00000 -0.01743 -0.01743 -0.78001 D7 0.46590 -0.00166 0.00000 0.01731 0.01736 0.48326 D8 -2.76301 0.00045 0.00000 0.05042 0.05045 -2.71255 D9 2.59909 -0.00156 0.00000 0.01580 0.01582 2.61491 D10 -0.62981 0.00055 0.00000 0.04892 0.04891 -0.58090 D11 -1.64498 -0.00041 0.00000 0.02857 0.02854 -1.61644 D12 1.40930 0.00169 0.00000 0.06169 0.06163 1.47093 D13 -2.81992 -0.00126 0.00000 -0.02409 -0.02410 -2.84403 D14 -0.74038 -0.00100 0.00000 -0.01685 -0.01686 -0.75724 D15 1.26172 -0.00055 0.00000 -0.01563 -0.01563 1.24609 D16 1.34521 0.00007 0.00000 -0.01604 -0.01603 1.32918 D17 -2.85844 0.00034 0.00000 -0.00880 -0.00879 -2.86722 D18 -0.85634 0.00079 0.00000 -0.00758 -0.00755 -0.86389 D19 -0.67124 -0.00023 0.00000 -0.01762 -0.01764 -0.68887 D20 1.40830 0.00004 0.00000 -0.01038 -0.01039 1.39791 D21 -2.87278 0.00049 0.00000 -0.00916 -0.00916 -2.88194 D22 -3.07714 -0.00091 0.00000 -0.01446 -0.01451 -3.09165 D23 -0.02039 0.00104 0.00000 0.01736 0.01742 -0.00297 D24 2.81717 0.00081 0.00000 0.03238 0.03238 2.84954 D25 0.78703 -0.00018 0.00000 0.01911 0.01909 0.80613 D26 -1.27138 0.00012 0.00000 0.01766 0.01766 -1.25372 D27 0.74368 0.00006 0.00000 0.01995 0.01995 0.76364 D28 -1.28645 -0.00093 0.00000 0.00667 0.00667 -1.27978 D29 2.93833 -0.00063 0.00000 0.00522 0.00523 2.94356 D30 -1.28605 0.00107 0.00000 0.02910 0.02911 -1.25694 D31 2.96701 0.00008 0.00000 0.01583 0.01582 2.98283 D32 0.90860 0.00038 0.00000 0.01438 0.01439 0.92298 D33 -0.68595 -0.00051 0.00000 -0.02164 -0.02164 -0.70759 D34 2.48104 -0.00036 0.00000 -0.02779 -0.02779 2.45325 D35 1.37764 0.00030 0.00000 -0.01054 -0.01052 1.36711 D36 -1.73857 0.00045 0.00000 -0.01669 -0.01667 -1.75524 D37 -2.88070 -0.00027 0.00000 -0.00883 -0.00885 -2.88955 D38 0.28629 -0.00012 0.00000 -0.01499 -0.01500 0.27129 D39 3.03022 0.00063 0.00000 0.04155 0.04161 3.07183 D40 -0.02725 0.00088 0.00000 0.01606 0.01600 -0.01125 D41 -0.08626 0.00082 0.00000 0.03553 0.03558 -0.05067 D42 3.13946 0.00107 0.00000 0.01004 0.00998 -3.13375 D43 -2.90833 0.00144 0.00000 -0.00573 -0.00569 -2.91402 D44 1.28257 0.00003 0.00000 -0.02873 -0.02868 1.25389 D45 -0.81251 0.00072 0.00000 -0.02120 -0.02116 -0.83367 D46 0.15426 0.00129 0.00000 0.01879 0.01875 0.17301 D47 -1.93803 -0.00012 0.00000 -0.00421 -0.00425 -1.94228 D48 2.25008 0.00058 0.00000 0.00332 0.00328 2.25336 D49 -0.25646 0.00158 0.00000 0.07929 0.07934 -0.17712 D50 2.97412 -0.00162 0.00000 0.02360 0.02350 2.99762 D51 1.83887 0.00324 0.00000 0.09589 0.09600 1.93487 D52 -1.21373 0.00004 0.00000 0.04020 0.04016 -1.17357 D53 -2.33374 0.00250 0.00000 0.08668 0.08674 -2.24701 D54 0.89684 -0.00071 0.00000 0.03099 0.03090 0.92774 D55 -2.78637 0.00139 0.00000 -0.01588 -0.01596 -2.80233 D56 -0.63730 -0.00064 0.00000 -0.05544 -0.05536 -0.69266 D57 1.45043 0.00037 0.00000 -0.04162 -0.04152 1.40890 D58 1.44244 0.00092 0.00000 -0.03268 -0.03282 1.40961 D59 -2.69168 -0.00111 0.00000 -0.07224 -0.07222 -2.76390 D60 -0.60395 -0.00010 0.00000 -0.05841 -0.05838 -0.66234 D61 -0.68821 0.00111 0.00000 -0.01960 -0.01972 -0.70793 D62 1.46085 -0.00092 0.00000 -0.05917 -0.05911 1.40174 D63 -2.73460 0.00009 0.00000 -0.04534 -0.04528 -2.77988 D64 2.88212 0.00259 0.00000 0.05410 0.05401 2.93613 D65 0.13583 0.00279 0.00000 0.03781 0.03770 0.17354 D66 -0.16774 -0.00089 0.00000 -0.00388 -0.00377 -0.17151 D67 -2.91403 -0.00069 0.00000 -0.02017 -0.02007 -2.93410 D68 1.12761 0.00113 0.00000 0.08501 0.08534 1.21294 D69 -1.01761 0.00207 0.00000 0.11670 0.11641 -0.90119 D70 -3.04462 0.00113 0.00000 0.10576 0.10571 -2.93890 D71 -1.57403 0.00005 0.00000 0.01858 0.01858 -1.55545 D72 2.57876 -0.00027 0.00000 0.01581 0.01581 2.59457 D73 0.52791 0.00000 0.00000 0.01601 0.01601 0.54391 D74 1.16489 0.00033 0.00000 0.03547 0.03547 1.20036 D75 -0.96551 0.00001 0.00000 0.03270 0.03270 -0.93281 D76 -3.01636 0.00029 0.00000 0.03290 0.03290 -2.98346 D77 -2.94218 -0.00076 0.00000 -0.03814 -0.03813 -2.98031 D78 0.19151 0.00017 0.00000 -0.02729 -0.02730 0.16421 D79 -0.77986 -0.00029 0.00000 -0.03556 -0.03555 -0.81540 D80 2.35383 0.00064 0.00000 -0.02470 -0.02471 2.32912 D81 1.22920 -0.00028 0.00000 -0.03497 -0.03496 1.19424 D82 -1.92030 0.00065 0.00000 -0.02411 -0.02412 -1.94442 D83 3.13948 -0.00056 0.00000 -0.00759 -0.00762 3.13186 D84 -0.01000 0.00036 0.00000 0.00318 0.00321 -0.00679 Item Value Threshold Converged? Maximum Force 0.007196 0.002500 NO RMS Force 0.001672 0.001667 NO Maximum Displacement 0.517733 0.010000 NO RMS Displacement 0.107727 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463543 0.000000 3 C 2.406983 1.528829 0.000000 4 O 2.727374 2.425817 1.212086 0.000000 5 O 3.594195 2.417155 1.353200 2.244169 0.000000 6 C 2.449887 1.537983 2.594513 3.686226 2.844767 7 C 3.835271 2.602793 3.332886 4.538399 3.015571 8 C 4.905769 3.912147 4.768907 5.965985 4.413253 9 O 4.993660 4.299698 5.416957 6.558824 5.311223 10 N 6.102467 4.997270 5.584132 6.789388 4.926619 11 C 7.313050 6.318480 6.988124 8.189604 6.351108 12 C 8.498615 7.367868 7.820144 9.008705 6.970044 13 O 8.486514 7.242853 7.469025 8.619347 6.464736 14 C 7.521607 6.738431 7.418811 8.569639 6.870104 15 S 8.982816 8.327588 9.142179 10.287389 8.674106 16 N 9.712946 8.634489 9.153479 10.346958 8.327580 17 C 10.935188 9.793512 10.168391 11.337958 9.222251 18 C 11.539565 10.453783 10.727539 11.859413 9.740386 19 O 12.677805 11.568974 11.770680 12.881639 10.729778 20 O 10.815414 9.827947 10.110864 11.221294 9.183071 21 H 1.017865 2.041259 2.445289 2.296067 3.780917 22 H 1.017322 2.047630 3.280679 3.641340 4.409661 23 H 2.159713 1.110445 2.096238 2.899376 2.815803 24 H 4.253596 3.236613 1.873353 2.263931 0.976847 25 H 2.531618 2.135101 3.482794 4.458345 3.914124 26 H 2.780769 2.159351 2.764431 3.761509 2.882875 27 H 4.018232 2.757063 3.587990 4.732189 3.395824 28 H 4.335098 2.977292 3.183886 4.374994 2.437926 29 H 6.359794 5.122133 5.444580 6.626801 4.576373 30 H 7.498497 6.564571 7.413380 8.619835 6.906788 31 H 6.670733 6.031331 6.805319 7.921269 6.419090 32 H 7.927914 7.111514 7.593630 8.708193 6.919398 33 H 9.812054 8.843644 9.492149 10.691400 8.774526 34 H 11.751519 10.620869 11.069702 12.252514 10.158000 35 H 10.860804 9.629799 9.883429 11.029204 8.855123 36 H 11.446880 10.495197 10.707609 11.780832 9.760877 37 H 8.536580 7.979138 8.981892 10.123352 8.678780 6 7 8 9 10 6 C 0.000000 7 C 1.535223 0.000000 8 C 2.524061 1.528031 0.000000 9 O 2.893449 2.422746 1.230323 0.000000 10 N 3.659275 2.447520 1.360968 2.264878 0.000000 11 C 4.901191 3.813367 2.453561 2.778960 1.445536 12 C 6.051472 4.795579 3.694655 4.250408 2.399401 13 O 6.066476 4.734207 3.975589 4.811007 2.629865 14 C 5.219237 4.514654 3.126466 3.119800 2.469180 15 S 6.797714 6.158885 4.671172 4.312092 4.117829 16 N 7.277465 6.059448 4.838603 5.170273 3.639659 17 C 8.486359 7.220873 6.121934 6.561717 4.839500 18 C 9.105712 7.971608 6.882205 7.320415 5.589474 19 O 10.248421 9.099668 8.058883 8.525061 6.748240 20 O 8.428883 7.458881 6.338805 6.718053 5.124991 21 H 3.328171 4.617091 5.809426 5.971700 6.960962 22 H 2.774889 4.072353 4.975507 4.852288 6.268814 23 H 2.150378 2.686461 4.042162 4.446263 5.117974 24 H 3.793768 3.958935 5.323047 6.258004 5.719630 25 H 1.095298 2.133899 2.601229 2.471419 3.912042 26 H 1.096014 2.180203 2.879292 3.263097 3.809203 27 H 2.164996 1.100270 2.120172 2.828070 2.998685 28 H 2.187736 1.092611 2.178792 3.294445 2.543464 29 H 3.948268 2.622993 2.090788 3.185275 1.014963 30 H 5.183094 4.108060 2.679286 2.652439 2.082434 31 H 4.493841 4.067391 2.734243 2.504554 2.563574 32 H 5.627438 4.947251 3.746897 3.968668 2.911711 33 H 7.419561 6.321057 4.954302 5.044459 3.918682 34 H 9.314092 8.025577 6.876156 7.210839 5.656580 35 H 8.426788 7.076776 6.163067 6.777359 4.838409 36 H 9.104405 8.211401 7.135024 7.512559 5.949041 37 H 6.488028 5.930857 4.416054 3.752787 4.194055 11 12 13 14 15 11 C 0.000000 12 C 1.540671 0.000000 13 O 2.418902 1.227954 0.000000 14 C 1.553088 2.551291 3.432688 0.000000 15 S 2.863153 3.516281 4.639799 1.848367 0.000000 16 N 2.450218 1.361227 2.282062 3.066229 3.275999 17 C 3.802771 2.440367 2.795374 4.311449 4.399173 18 C 4.570765 3.335897 3.566682 4.623606 4.607503 19 O 5.769613 4.480589 4.565564 5.811304 5.700189 20 O 4.126565 3.222328 3.569969 3.783215 3.841741 21 H 8.224171 9.347884 9.252120 8.474241 9.973267 22 H 7.386566 8.657929 8.761354 7.616255 8.942784 23 H 6.442601 7.433412 7.292198 7.083111 8.630015 24 H 7.128204 7.622391 7.003732 7.630786 9.458904 25 H 4.949247 6.272049 6.489243 5.162034 6.537467 26 H 4.979501 6.099899 6.093583 5.021649 6.644521 27 H 4.279986 5.184915 5.116823 5.212399 6.735097 28 H 3.987870 4.672099 4.342467 4.733871 6.498714 29 H 2.092749 2.403090 2.128550 3.135903 4.824878 30 H 1.096329 2.177309 3.170483 2.167928 2.891458 31 H 2.162459 3.451902 4.210944 1.088698 2.419686 32 H 2.198282 2.656216 3.288528 1.093342 2.379080 33 H 2.528318 2.033506 3.151016 2.791908 2.476778 34 H 4.534597 3.292655 3.747094 5.061993 4.830795 35 H 4.075302 2.554281 2.426358 4.827776 5.240215 36 H 5.013450 4.162871 4.406228 4.507054 4.485794 37 H 3.078324 4.080583 5.247660 2.413247 1.351460 16 17 18 19 20 16 N 0.000000 17 C 1.444338 0.000000 18 C 2.523292 1.527603 0.000000 19 O 3.644390 2.411653 1.208884 0.000000 20 O 2.708672 2.407250 1.351425 2.256325 0.000000 21 H 10.593675 11.779238 12.382850 13.501759 11.675159 22 H 9.807563 11.093241 11.775535 12.941505 11.078026 23 H 8.682284 9.835701 10.637292 11.748914 10.136128 24 H 8.982164 9.779188 10.230086 11.159884 9.687152 25 H 7.388350 8.693506 9.353355 10.531947 8.654312 26 H 7.321563 8.482617 8.923112 10.044047 8.121350 27 H 6.397152 7.552276 8.468097 9.584633 8.097713 28 H 6.012029 7.018736 7.692018 8.758852 7.212500 29 H 3.758719 4.733396 5.448851 6.535547 5.078937 30 H 2.699059 4.127300 5.096235 6.277663 4.800615 31 H 4.107333 5.384024 5.688523 6.867630 4.780093 32 H 3.169469 4.145505 4.135946 5.267812 3.107282 33 H 1.016192 2.127851 2.929411 4.035630 2.896287 34 H 2.095598 1.093961 2.123770 2.639379 3.178070 35 H 2.064325 1.093667 2.123740 2.763950 3.043383 36 H 3.678890 3.230595 1.873241 2.289412 0.976514 37 H 3.957379 5.238512 5.720137 6.832144 5.093723 21 22 23 24 25 21 H 0.000000 22 H 1.647992 0.000000 23 H 2.538595 2.373809 0.000000 24 H 4.251367 5.136345 3.607069 0.000000 25 H 3.527169 2.466249 2.579031 4.856617 0.000000 26 H 3.613418 3.300858 3.046510 3.721425 1.755021 27 H 4.712502 4.096584 2.379375 4.309230 2.549017 28 H 4.983937 4.769702 3.116920 3.271834 3.054143 29 H 7.129556 6.649507 5.219428 5.260417 4.437752 30 H 8.431198 7.425694 6.563037 7.744500 5.043205 31 H 7.643627 6.740328 6.465315 7.222312 4.328668 32 H 8.837687 8.146890 7.544944 7.580770 5.732872 33 H 10.738804 9.832944 8.926396 9.487351 7.389837 34 H 12.610262 11.844081 10.599182 10.740430 9.448754 35 H 11.647143 11.073259 9.616482 9.344986 8.748515 36 H 12.292496 11.752487 10.867775 10.210734 9.354565 37 H 9.546359 8.351639 8.197743 9.541183 6.038666 26 27 28 29 30 26 H 0.000000 27 H 3.076993 0.000000 28 H 2.497939 1.761167 0.000000 29 H 4.052313 3.147185 2.288190 0.000000 30 H 5.435683 4.354814 4.496585 2.852807 0.000000 31 H 4.240124 4.843117 4.439069 3.361392 2.616511 32 H 5.261434 5.752298 4.948941 3.281506 3.062368 33 H 7.450209 6.681438 6.424559 4.269476 2.546938 34 H 9.376685 8.266505 7.896391 5.626866 4.633708 35 H 8.462502 7.347911 6.746346 4.521603 4.477937 36 H 8.707347 8.909101 7.919386 5.868429 5.722622 37 H 6.493838 6.370365 6.479079 5.072798 2.674613 31 32 33 34 35 31 H 0.000000 32 H 1.780989 0.000000 33 H 3.813179 3.071577 0.000000 34 H 6.130724 5.022553 2.473810 0.000000 35 H 5.848646 4.619463 2.977341 1.765267 0.000000 36 H 5.429743 3.710311 3.816624 3.898597 3.796507 37 H 2.577759 3.306532 3.136451 5.555168 6.017911 36 37 36 H 0.000000 37 H 5.798632 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.029661 1.132135 0.323186 2 6 0 -5.083892 0.144353 -0.198127 3 6 0 -5.474879 -1.208904 0.396132 4 8 0 -6.601107 -1.502818 0.734327 5 8 0 -4.454650 -2.095848 0.456235 6 6 0 -3.647288 0.608061 0.096043 7 6 0 -2.543747 -0.080781 -0.719187 8 6 0 -1.241321 0.716075 -0.659296 9 8 0 -1.214257 1.944596 -0.720094 10 7 0 -0.102308 -0.021795 -0.557171 11 6 0 1.207553 0.589335 -0.576145 12 6 0 2.228789 -0.547081 -0.774404 13 8 0 1.895172 -1.726482 -0.699673 14 6 0 1.476641 1.358747 0.745853 15 16 0 2.823721 2.619429 0.633965 16 7 0 3.509218 -0.140108 -0.993062 17 6 0 4.603982 -1.080966 -0.944159 18 6 0 5.252317 -1.290372 0.423095 19 8 0 6.272924 -1.918462 0.582047 20 8 0 4.570106 -0.707656 1.433728 21 1 0 -6.964387 0.729521 0.338583 22 1 0 -6.046747 1.949520 -0.282235 23 1 0 -5.166828 -0.008896 -1.294815 24 1 0 -4.839413 -2.922932 0.805693 25 1 0 -3.600035 1.678155 -0.132741 26 1 0 -3.454832 0.511988 1.170742 27 1 0 -2.839483 -0.113677 -1.778457 28 1 0 -2.393536 -1.114835 -0.399862 29 1 0 -0.109506 -1.035765 -0.512853 30 1 0 1.263722 1.298020 -1.410739 31 1 0 0.561148 1.866492 1.044736 32 1 0 1.790903 0.677848 1.541474 33 1 0 3.707475 0.846647 -0.852861 34 1 0 5.398752 -0.781198 -1.633529 35 1 0 4.229631 -2.054097 -1.274289 36 1 0 5.067120 -0.913587 2.248681 37 1 0 2.161310 3.486877 -0.163021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6157536 0.1001089 0.0912937 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1693.0874391745 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13399491 A.U. after 13 cycles Convg = 0.5689D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002834405 RMS 0.000646428 Step number 38 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00052 0.00141 0.00252 0.00463 0.00494 Eigenvalues --- 0.00761 0.00850 0.00907 0.01197 0.01424 Eigenvalues --- 0.01554 0.01815 0.02068 0.02341 0.02988 Eigenvalues --- 0.03270 0.03482 0.03569 0.03971 0.03977 Eigenvalues --- 0.04204 0.04258 0.04325 0.04399 0.04727 Eigenvalues --- 0.04872 0.04956 0.05252 0.05495 0.05600 Eigenvalues --- 0.05731 0.05808 0.05939 0.07003 0.07318 Eigenvalues --- 0.07481 0.08912 0.09551 0.10830 0.11970 Eigenvalues --- 0.12738 0.12896 0.13777 0.14005 0.15232 Eigenvalues --- 0.15994 0.16011 0.16094 0.16256 0.16488 Eigenvalues --- 0.16818 0.18494 0.18745 0.19071 0.20077 Eigenvalues --- 0.21782 0.22100 0.22543 0.22967 0.23823 Eigenvalues --- 0.24313 0.24829 0.25052 0.25314 0.25413 Eigenvalues --- 0.25810 0.26500 0.27131 0.27584 0.28215 Eigenvalues --- 0.30150 0.31209 0.33567 0.34174 0.34226 Eigenvalues --- 0.34263 0.34310 0.34318 0.34388 0.34513 Eigenvalues --- 0.34637 0.34762 0.35118 0.35984 0.38239 Eigenvalues --- 0.38498 0.39141 0.39507 0.42837 0.43928 Eigenvalues --- 0.44025 0.46292 0.49859 0.59844 0.61094 Eigenvalues --- 0.63492 0.65152 0.68481 0.74948 0.76679 Eigenvalues --- 0.92123 0.92565 0.93788 0.94076 1.00339 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.498 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14286 -0.14286 Cosine: 0.980 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.07664817 RMS(Int)= 0.00275452 Iteration 2 RMS(Cart)= 0.00377208 RMS(Int)= 0.00006355 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00006339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76570 -0.00156 -0.00031 -0.00347 -0.00378 2.76192 R2 1.92349 0.00001 0.00009 -0.00021 -0.00012 1.92336 R3 1.92246 -0.00035 0.00001 -0.00058 -0.00056 1.92190 R4 2.88907 -0.00148 0.00028 -0.00322 -0.00294 2.88613 R5 2.90637 0.00139 0.00084 0.00426 0.00510 2.91147 R6 2.09844 0.00014 0.00012 0.00039 0.00051 2.09894 R7 2.29051 -0.00021 0.00003 -0.00042 -0.00038 2.29013 R8 2.55718 0.00054 -0.00054 0.00078 0.00024 2.55742 R9 1.84597 -0.00039 0.00054 -0.00076 -0.00022 1.84576 R10 2.90115 -0.00041 0.00011 -0.00215 -0.00204 2.89911 R11 2.06981 -0.00016 -0.00012 -0.00033 -0.00044 2.06937 R12 2.07117 -0.00005 -0.00005 -0.00024 -0.00029 2.07087 R13 2.88756 -0.00059 0.00077 -0.00282 -0.00205 2.88551 R14 2.07921 0.00001 -0.00016 0.00009 -0.00008 2.07913 R15 2.06473 0.00031 0.00006 0.00116 0.00121 2.06595 R16 2.32497 0.00036 -0.00043 0.00092 0.00049 2.32546 R17 2.57186 0.00083 0.00134 0.00149 0.00283 2.57469 R18 2.73167 0.00072 0.00016 0.00007 0.00023 2.73190 R19 1.91800 -0.00058 0.00029 -0.00112 -0.00084 1.91717 R20 2.91145 0.00066 0.00110 -0.00414 -0.00304 2.90841 R21 2.93491 0.00135 0.00061 0.00943 0.01004 2.94495 R22 2.07176 0.00013 0.00037 -0.00031 0.00006 2.07182 R23 2.32050 0.00002 -0.00021 -0.00033 -0.00053 2.31997 R24 2.57235 0.00020 0.00116 0.00130 0.00246 2.57480 R25 3.49291 -0.00088 -0.00181 -0.00902 -0.01083 3.48208 R26 2.05734 0.00043 -0.00092 0.00159 0.00067 2.05801 R27 2.06612 -0.00005 0.00007 0.00034 0.00040 2.06652 R28 2.55389 -0.00019 0.00058 -0.00087 -0.00029 2.55360 R29 2.72940 0.00037 0.00032 0.00076 0.00108 2.73048 R30 1.92033 -0.00002 0.00032 -0.00142 -0.00110 1.91923 R31 2.88675 -0.00046 0.00081 -0.00187 -0.00106 2.88570 R32 2.06729 -0.00002 -0.00006 0.00024 0.00018 2.06747 R33 2.06673 0.00005 -0.00007 0.00004 -0.00003 2.06670 R34 2.28446 -0.00029 -0.00010 -0.00032 -0.00042 2.28404 R35 2.55382 0.00112 -0.00079 0.00107 0.00027 2.55410 R36 1.84534 -0.00029 0.00054 -0.00069 -0.00015 1.84519 A1 1.90907 -0.00021 -0.00071 0.00011 -0.00060 1.90847 A2 1.91894 -0.00046 -0.00027 -0.00057 -0.00084 1.91810 A3 1.88745 0.00018 -0.00075 0.00088 0.00012 1.88757 A4 1.86889 -0.00072 -0.00155 -0.00108 -0.00264 1.86625 A5 1.90922 0.00040 0.00020 0.00055 0.00075 1.90997 A6 1.97868 -0.00002 -0.00020 0.00104 0.00082 1.97950 A7 2.01686 0.00017 0.00104 -0.00336 -0.00232 2.01453 A8 1.81587 -0.00007 -0.00120 -0.00044 -0.00164 1.81423 A9 1.87578 0.00023 0.00168 0.00321 0.00489 1.88067 A10 2.16605 0.00011 -0.00043 0.00290 0.00243 2.16849 A11 1.98736 -0.00082 0.00022 -0.00345 -0.00326 1.98410 A12 2.12846 0.00073 0.00050 0.00078 0.00125 2.12971 A13 1.84822 -0.00037 -0.00035 -0.00096 -0.00131 1.84692 A14 2.02037 -0.00066 -0.00043 -0.00296 -0.00339 2.01698 A15 1.87016 0.00020 0.00151 0.00033 0.00184 1.87200 A16 1.90196 0.00062 0.00052 0.00393 0.00444 1.90640 A17 1.87176 0.00029 0.00016 0.00359 0.00375 1.87551 A18 1.93386 -0.00015 -0.00097 -0.00148 -0.00245 1.93140 A19 1.85759 -0.00027 -0.00074 -0.00352 -0.00426 1.85333 A20 1.93680 0.00089 0.00028 0.00567 0.00593 1.94272 A21 1.90862 -0.00018 0.00066 0.00181 0.00243 1.91105 A22 1.94795 -0.00014 -0.00081 -0.00153 -0.00233 1.94562 A23 1.85712 -0.00007 0.00110 0.00254 0.00361 1.86073 A24 1.94433 -0.00058 -0.00130 -0.00614 -0.00744 1.93689 A25 1.86505 0.00006 0.00022 -0.00231 -0.00208 1.86297 A26 2.13832 0.00056 0.00066 0.00469 0.00534 2.14366 A27 2.01923 -0.00091 -0.00198 -0.00139 -0.00337 2.01586 A28 2.12547 0.00034 0.00134 -0.00324 -0.00191 2.12357 A29 2.12724 0.00061 0.00426 -0.01122 -0.00730 2.11993 A30 2.14002 -0.00022 -0.00085 0.00360 0.00241 2.14243 A31 2.01458 -0.00041 -0.00320 0.00514 0.00161 2.01618 A32 1.86553 -0.00191 0.00051 0.00256 0.00294 1.86847 A33 1.93400 -0.00000 0.00070 0.00570 0.00631 1.94031 A34 1.90679 0.00026 -0.00021 -0.00576 -0.00596 1.90083 A35 1.93918 0.00233 0.00212 0.00919 0.01125 1.95043 A36 1.92291 0.00012 -0.00200 -0.00502 -0.00698 1.91593 A37 1.89534 -0.00080 -0.00111 -0.00677 -0.00784 1.88749 A38 2.11827 -0.00151 0.00080 0.00230 0.00282 2.12109 A39 2.00827 0.00283 0.00025 -0.00059 -0.00062 2.00764 A40 2.15614 -0.00128 -0.00060 -0.00082 -0.00170 2.15445 A41 1.99615 0.00251 -0.00474 0.00424 -0.00052 1.99562 A42 1.89551 -0.00037 0.00026 0.00140 0.00157 1.89708 A43 1.93981 -0.00139 0.00228 -0.00554 -0.00325 1.93656 A44 1.88743 -0.00117 -0.00195 0.00076 -0.00125 1.88619 A45 1.83313 0.00023 0.00400 0.00908 0.01311 1.84624 A46 1.90961 0.00015 0.00035 -0.01046 -0.01012 1.89949 A47 1.68732 -0.00161 -0.00292 -0.01682 -0.01974 1.66758 A48 2.10922 -0.00043 0.00051 0.00214 0.00255 2.11178 A49 2.03943 0.00109 0.00025 0.00970 0.00987 2.04930 A50 2.07144 -0.00070 0.00007 -0.00423 -0.00429 2.06715 A51 2.02784 -0.00096 0.00076 -0.00445 -0.00369 2.02414 A52 1.92926 0.00022 -0.00007 0.00143 0.00136 1.93062 A53 1.88594 0.00030 -0.00052 -0.00044 -0.00096 1.88498 A54 1.86841 0.00036 -0.00008 0.00245 0.00237 1.87077 A55 1.86865 0.00021 -0.00037 0.00118 0.00080 1.86945 A56 1.87788 -0.00009 0.00026 0.00008 0.00035 1.87822 A57 2.14984 0.00029 -0.00097 0.00140 0.00042 2.15025 A58 1.97792 -0.00019 0.00052 -0.00129 -0.00078 1.97715 A59 2.15542 -0.00010 0.00046 -0.00011 0.00034 2.15576 A60 1.85068 0.00004 0.00025 -0.00025 -0.00000 1.85067 D1 -0.70233 0.00008 -0.00147 0.00336 0.00189 -0.70044 D2 -2.89998 0.00009 -0.00186 0.00787 0.00601 -2.89397 D3 1.29012 -0.00046 -0.00400 0.00272 -0.00128 1.28884 D4 -2.77246 0.00026 0.00004 0.00256 0.00260 -2.76986 D5 1.31308 0.00027 -0.00035 0.00707 0.00673 1.31980 D6 -0.78001 -0.00028 -0.00249 0.00192 -0.00057 -0.78058 D7 0.48326 -0.00051 0.00248 -0.03451 -0.03202 0.45124 D8 -2.71255 -0.00007 0.00721 -0.02980 -0.02259 -2.73515 D9 2.61491 -0.00044 0.00226 -0.03684 -0.03458 2.58034 D10 -0.58090 0.00001 0.00699 -0.03214 -0.02515 -0.60605 D11 -1.61644 -0.00011 0.00408 -0.03497 -0.03090 -1.64735 D12 1.47093 0.00033 0.00880 -0.03027 -0.02148 1.44945 D13 -2.84403 -0.00042 -0.00344 0.00634 0.00289 -2.84113 D14 -0.75724 -0.00032 -0.00241 0.00931 0.00689 -0.75035 D15 1.24609 -0.00023 -0.00223 0.00732 0.00509 1.25118 D16 1.32918 0.00010 -0.00229 0.00967 0.00738 1.33656 D17 -2.86722 0.00020 -0.00126 0.01264 0.01138 -2.85584 D18 -0.86389 0.00029 -0.00108 0.01065 0.00958 -0.85431 D19 -0.68887 -0.00007 -0.00252 0.00998 0.00746 -0.68142 D20 1.39791 0.00003 -0.00148 0.01294 0.01146 1.40937 D21 -2.88194 0.00013 -0.00131 0.01096 0.00966 -2.87229 D22 -3.09165 -0.00017 -0.00207 -0.00177 -0.00385 -3.09550 D23 -0.00297 0.00025 0.00249 0.00289 0.00539 0.00242 D24 2.84954 0.00018 0.00463 0.02088 0.02551 2.87506 D25 0.80613 -0.00015 0.00273 0.01333 0.01605 0.82218 D26 -1.25372 -0.00002 0.00252 0.01597 0.01849 -1.23523 D27 0.76364 0.00013 0.00285 0.01970 0.02256 0.78619 D28 -1.27978 -0.00020 0.00095 0.01215 0.01309 -1.26669 D29 2.94356 -0.00007 0.00075 0.01479 0.01554 2.95909 D30 -1.25694 0.00037 0.00416 0.02263 0.02680 -1.23014 D31 2.98283 0.00004 0.00226 0.01508 0.01733 3.00017 D32 0.92298 0.00017 0.00206 0.01772 0.01978 0.94276 D33 -0.70759 -0.00014 -0.00309 0.01748 0.01438 -0.69321 D34 2.45325 -0.00003 -0.00397 0.01413 0.01015 2.46339 D35 1.36711 0.00009 -0.00150 0.02428 0.02279 1.38990 D36 -1.75524 0.00020 -0.00238 0.02093 0.01856 -1.73668 D37 -2.88955 -0.00018 -0.00126 0.01979 0.01853 -2.87102 D38 0.27129 -0.00007 -0.00214 0.01645 0.01430 0.28559 D39 3.07183 -0.00016 0.00594 -0.01723 -0.01129 3.06054 D40 -0.01125 0.00040 0.00229 0.03596 0.03824 0.02699 D41 -0.05067 -0.00005 0.00508 -0.02065 -0.01556 -0.06623 D42 -3.13375 0.00051 0.00143 0.03255 0.03398 -3.09978 D43 -2.91402 0.00129 -0.00081 0.03418 0.03336 -2.88066 D44 1.25389 -0.00035 -0.00410 0.01803 0.01391 1.26780 D45 -0.83367 0.00048 -0.00302 0.02654 0.02350 -0.81016 D46 0.17301 0.00077 0.00268 -0.01543 -0.01274 0.16026 D47 -1.94228 -0.00087 -0.00061 -0.03158 -0.03218 -1.97446 D48 2.25336 -0.00004 0.00047 -0.02307 -0.02259 2.23076 D49 -0.17712 0.00028 0.01133 0.00651 0.01786 -0.15927 D50 2.99762 -0.00112 0.00336 -0.02245 -0.01915 2.97848 D51 1.93487 0.00044 0.01372 0.02048 0.03425 1.96912 D52 -1.17357 -0.00096 0.00574 -0.00848 -0.00275 -1.17632 D53 -2.24701 0.00103 0.01239 0.01465 0.02706 -2.21994 D54 0.92774 -0.00037 0.00441 -0.01431 -0.00994 0.91780 D55 -2.80233 0.00030 -0.00228 0.13203 0.12976 -2.67257 D56 -0.69266 0.00020 -0.00791 0.13684 0.12896 -0.56370 D57 1.40890 -0.00072 -0.00593 0.12137 0.11549 1.52439 D58 1.40961 0.00120 -0.00469 0.11921 0.11447 1.52409 D59 -2.76390 0.00109 -0.01032 0.12402 0.11367 -2.65022 D60 -0.66234 0.00018 -0.00834 0.10856 0.10020 -0.56214 D61 -0.70793 0.00011 -0.00282 0.12412 0.12129 -0.58664 D62 1.40174 0.00001 -0.00844 0.12893 0.12049 1.52223 D63 -2.77988 -0.00091 -0.00647 0.11346 0.10701 -2.67287 D64 2.93613 0.00048 0.00772 0.01390 0.02163 2.95776 D65 0.17354 0.00073 0.00539 -0.00712 -0.00184 0.17169 D66 -0.17151 -0.00095 -0.00054 -0.01583 -0.01626 -0.18777 D67 -2.93410 -0.00070 -0.00287 -0.03685 -0.03974 -2.97383 D68 1.21294 0.00063 0.01219 -0.01877 -0.00654 1.20640 D69 -0.90119 0.00031 0.01663 -0.02389 -0.00731 -0.90850 D70 -2.93890 0.00056 0.01510 -0.01677 -0.00165 -2.94056 D71 -1.55545 -0.00012 0.00265 -0.03098 -0.02829 -1.58374 D72 2.59457 -0.00007 0.00226 -0.03210 -0.02981 2.56476 D73 0.54391 -0.00026 0.00229 -0.03274 -0.03042 0.51349 D74 1.20036 -0.00001 0.00507 -0.00661 -0.00157 1.19879 D75 -0.93281 0.00005 0.00467 -0.00773 -0.00309 -0.93589 D76 -2.98346 -0.00014 0.00470 -0.00837 -0.00370 -2.98716 D77 -2.98031 -0.00014 -0.00545 -0.01295 -0.01839 -2.99870 D78 0.16421 0.00003 -0.00390 -0.01109 -0.01499 0.14922 D79 -0.81540 -0.00023 -0.00508 -0.01222 -0.01730 -0.83270 D80 2.32912 -0.00006 -0.00353 -0.01036 -0.01390 2.31522 D81 1.19424 -0.00007 -0.00499 -0.01037 -0.01536 1.17888 D82 -1.94442 0.00011 -0.00345 -0.00851 -0.01196 -1.95638 D83 3.13186 -0.00017 -0.00109 -0.00403 -0.00512 3.12674 D84 -0.00679 -0.00000 0.00046 -0.00217 -0.00171 -0.00850 Item Value Threshold Converged? Maximum Force 0.002834 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.384349 0.010000 NO RMS Displacement 0.076973 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461543 0.000000 3 C 2.401784 1.527274 0.000000 4 O 2.716567 2.425763 1.211883 0.000000 5 O 3.592552 2.413367 1.353326 2.244881 0.000000 6 C 2.451157 1.540683 2.593585 3.679787 2.846516 7 C 3.832697 2.601391 3.332002 4.537840 3.011982 8 C 4.915909 3.918405 4.763449 5.958239 4.398910 9 O 5.018996 4.320864 5.421637 6.561032 5.304131 10 N 6.109299 4.995962 5.567964 6.769558 4.899356 11 C 7.324796 6.319694 6.972845 8.169682 6.324075 12 C 8.508813 7.366645 7.809366 8.994529 6.950903 13 O 8.500791 7.244122 7.466061 8.614135 6.455994 14 C 7.565078 6.765069 7.418997 8.559742 6.855339 15 S 8.893259 8.240589 9.056904 10.190966 8.602130 16 N 9.720613 8.630012 9.141924 10.332491 8.309167 17 C 10.951972 9.795389 10.167463 11.335005 9.216348 18 C 11.615404 10.507745 10.775514 11.903847 9.779992 19 O 12.752311 11.618685 11.815389 12.923493 10.765913 20 O 10.941889 9.929802 10.202488 11.307331 9.263254 21 H 1.017800 2.039036 2.438132 2.285525 3.775353 22 H 1.017024 2.045068 3.275098 3.633823 4.405001 23 H 2.158725 1.110714 2.093803 2.909655 2.800602 24 H 4.249984 3.232914 1.872493 2.263927 0.976732 25 H 2.532941 2.138675 3.481512 4.451289 3.915311 26 H 2.788544 2.164881 2.763748 3.747309 2.891169 27 H 4.017687 2.762310 3.601373 4.753131 3.401828 28 H 4.324685 2.965040 3.170993 4.362083 2.422955 29 H 6.366074 5.118136 5.431481 6.610920 4.554665 30 H 7.489799 6.550401 7.388685 8.593316 6.873399 31 H 6.695581 6.028034 6.745846 7.848039 6.328164 32 H 8.083585 7.243776 7.702685 8.807508 7.009551 33 H 9.831098 8.849497 9.488109 10.683665 8.761991 34 H 11.741682 10.597440 11.047210 12.229250 10.133060 35 H 10.859245 9.615491 9.868844 11.013532 8.837436 36 H 11.599897 10.618449 10.819719 11.887460 9.859298 37 H 8.283132 7.736686 8.739899 9.867673 8.457227 6 7 8 9 10 6 C 0.000000 7 C 1.534141 0.000000 8 C 2.527403 1.526946 0.000000 9 O 2.899843 2.425471 1.230582 0.000000 10 N 3.664252 2.445239 1.362468 2.265230 0.000000 11 C 4.906021 3.808555 2.449975 2.770405 1.445658 12 C 6.061392 4.792050 3.690857 4.238542 2.400790 13 O 6.086676 4.735771 3.976870 4.805347 2.633558 14 C 5.247959 4.528130 3.138628 3.123576 2.479087 15 S 6.708133 6.079699 4.584852 4.169679 4.091330 16 N 7.283166 6.050333 4.829220 5.149478 3.640166 17 C 8.503700 7.217792 6.118053 6.545562 4.844538 18 C 9.174019 8.010140 6.912421 7.335768 5.619835 19 O 10.315021 9.132774 8.084857 8.538322 6.772980 20 O 8.540586 7.537027 6.401165 6.761626 5.181090 21 H 3.328787 4.613872 5.817447 5.997687 6.962043 22 H 2.778321 4.070570 4.995087 4.893870 6.285283 23 H 2.156625 2.686810 4.056799 4.486384 5.117741 24 H 3.792366 3.955480 5.304456 6.245441 5.685490 25 H 1.095064 2.135606 2.619111 2.496476 3.933540 26 H 1.095860 2.177361 2.868713 3.243250 3.807359 27 H 2.165804 1.100230 2.121943 2.842761 2.991227 28 H 2.185603 1.093253 2.172999 3.290869 2.533713 29 H 3.960896 2.621965 2.093128 3.186068 1.014521 30 H 5.166066 4.087791 2.659906 2.624902 2.078276 31 H 4.491502 4.048410 2.737581 2.554745 2.536411 32 H 5.765027 5.050800 3.831828 4.034081 2.973461 33 H 7.432011 6.318391 4.951901 5.029592 3.927243 34 H 9.307437 7.999548 6.853509 7.175913 5.648989 35 H 8.430988 7.063024 6.149659 6.753937 4.833055 36 H 9.236708 8.303434 7.207704 7.567440 6.009711 37 H 6.241317 5.717684 4.214375 3.490114 4.084451 11 12 13 14 15 11 C 0.000000 12 C 1.539064 0.000000 13 O 2.419099 1.227673 0.000000 14 C 1.558399 2.564177 3.460468 0.000000 15 S 2.861996 3.602725 4.741155 1.842638 0.000000 16 N 2.449414 1.362527 2.281943 3.081916 3.409349 17 C 3.805311 2.443753 2.799361 4.339929 4.577648 18 C 4.586999 3.349121 3.599606 4.667637 4.823386 19 O 5.783110 4.488639 4.587425 5.857115 5.931276 20 O 4.155433 3.246651 3.631764 3.834021 4.047487 21 H 8.230534 9.351050 9.257311 8.510676 9.883227 22 H 7.410121 8.672859 8.774328 7.677992 8.856488 23 H 6.445929 7.422154 7.271389 7.113805 8.548595 24 H 7.092707 7.596897 6.990561 7.601139 9.385275 25 H 4.971822 6.293855 6.517408 5.214991 6.443271 26 H 4.976678 6.115931 6.132430 5.037788 6.553078 27 H 4.268584 5.161253 5.086417 5.222303 6.645934 28 H 3.978439 4.670768 4.349856 4.736954 6.444789 29 H 2.093529 2.406573 2.135156 3.158480 4.840225 30 H 1.096362 2.170823 3.158691 2.166753 2.839465 31 H 2.168554 3.442028 4.189131 1.089051 2.413766 32 H 2.200798 2.639264 3.320550 1.093554 2.384792 33 H 2.537115 2.040167 3.157061 2.816595 2.620676 34 H 4.531098 3.290543 3.737317 5.090222 5.011948 35 H 4.069483 2.550039 2.415409 4.844699 5.396346 36 H 5.043778 4.185164 4.467557 4.561048 4.699672 37 H 3.050383 4.147680 5.297228 2.388005 1.351305 16 17 18 19 20 16 N 0.000000 17 C 1.444907 0.000000 18 C 2.520389 1.527044 0.000000 19 O 3.643186 2.411226 1.208663 0.000000 20 O 2.701358 2.406277 1.351570 2.256471 0.000000 21 H 10.595009 11.788171 12.450511 13.567125 11.794453 22 H 9.818671 11.108564 11.850639 13.013738 11.206497 23 H 8.666264 9.815821 10.665246 11.767509 10.214888 24 H 8.958641 9.769736 10.262798 11.189654 9.756858 25 H 7.404292 8.718444 9.430709 10.607888 8.776242 26 H 7.335764 8.518790 9.013774 10.137874 8.252178 27 H 6.364556 7.515796 8.471359 9.578471 8.144545 28 H 6.008659 7.024705 7.737278 8.798698 7.294642 29 H 3.761999 4.742464 5.491242 6.569914 5.155248 30 H 2.687615 4.114342 5.092972 6.273015 4.806250 31 H 4.124996 5.401899 5.712731 6.892003 4.807177 32 H 3.118157 4.109781 4.115062 5.249879 3.097864 33 H 1.015610 2.125299 2.921849 4.033272 2.878735 34 H 2.097131 1.094057 2.125133 2.646451 3.174638 35 H 2.064106 1.093651 2.123845 2.758852 3.047779 36 H 3.672251 3.229661 1.873307 2.289752 0.976434 37 H 4.114764 5.433572 5.940544 7.074473 5.288667 21 22 23 24 25 21 H 0.000000 22 H 1.647772 0.000000 23 H 2.536665 2.372096 0.000000 24 H 4.244269 5.130635 3.595891 0.000000 25 H 3.529154 2.472762 2.591471 4.854896 0.000000 26 H 3.618781 3.311286 3.052655 3.722112 1.751909 27 H 4.714796 4.091788 2.387599 4.319957 2.547617 28 H 4.969488 4.759831 3.099151 3.257611 3.055695 29 H 7.127630 6.658672 5.202214 5.233279 4.461249 30 H 8.420751 7.427524 6.556824 7.706680 5.039023 31 H 7.655820 6.807098 6.482160 7.106366 4.384438 32 H 8.985974 8.312820 7.666106 7.653250 5.887133 33 H 10.752508 9.858279 8.924756 9.468335 7.414300 34 H 12.592773 11.830411 10.552135 10.714595 9.447795 35 H 11.636846 11.068160 9.578048 9.325449 8.758881 36 H 12.438366 11.907433 10.964371 10.297643 9.498076 37 H 9.293222 8.107956 7.975736 9.318684 5.786780 26 27 28 29 30 26 H 0.000000 27 H 3.076959 0.000000 28 H 2.499571 1.760291 0.000000 29 H 4.074599 3.124061 2.284975 0.000000 30 H 5.408203 4.331558 4.478051 2.843788 0.000000 31 H 4.196017 4.845523 4.379054 3.324415 2.665119 32 H 5.403401 5.835749 5.043966 3.363521 3.045521 33 H 7.466999 6.658325 6.425972 4.280620 2.541724 34 H 9.391723 8.203129 7.882669 5.620020 4.611683 35 H 8.487561 7.299970 6.742544 4.517458 4.462429 36 H 8.862286 8.968280 8.014022 5.950578 5.730569 37 H 6.235940 6.161611 6.293986 4.996374 2.629848 31 32 33 34 35 31 H 0.000000 32 H 1.775046 0.000000 33 H 3.865285 3.013458 0.000000 34 H 6.163090 4.981937 2.472849 0.000000 35 H 5.840137 4.587418 2.975274 1.765555 0.000000 36 H 5.457520 3.710408 3.802055 3.897712 3.798557 37 H 2.551308 3.293310 3.342602 5.778901 6.173529 36 37 36 H 0.000000 37 H 6.003264 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.054511 1.097552 0.213267 2 6 0 -5.083566 0.104804 -0.242609 3 6 0 -5.462603 -1.221583 0.412826 4 8 0 -6.582792 -1.506897 0.776738 5 8 0 -4.432938 -2.094630 0.508065 6 6 0 -3.658072 0.606931 0.056620 7 6 0 -2.532656 -0.100094 -0.709633 8 6 0 -1.230077 0.693621 -0.639866 9 8 0 -1.191938 1.921122 -0.718093 10 7 0 -0.096752 -0.049970 -0.502153 11 6 0 1.213459 0.560662 -0.522251 12 6 0 2.236118 -0.571593 -0.724455 13 8 0 1.905265 -1.752633 -0.670956 14 6 0 1.484094 1.355679 0.790499 15 16 0 2.675419 2.748812 0.602779 16 7 0 3.511887 -0.159493 -0.967489 17 6 0 4.611923 -1.096226 -0.953014 18 6 0 5.312707 -1.284148 0.390657 19 8 0 6.331564 -1.920896 0.522374 20 8 0 4.675787 -0.674731 1.415199 21 1 0 -6.981319 0.677474 0.235144 22 1 0 -6.077382 1.881910 -0.433724 23 1 0 -5.146583 -0.106827 -1.331153 24 1 0 -4.808166 -2.907303 0.898924 25 1 0 -3.623765 1.667521 -0.213818 26 1 0 -3.478574 0.561092 1.136707 27 1 0 -2.801324 -0.170712 -1.774216 28 1 0 -2.387064 -1.123258 -0.353066 29 1 0 -0.105937 -1.063990 -0.471642 30 1 0 1.265652 1.262170 -1.363186 31 1 0 0.541363 1.763765 1.152101 32 1 0 1.906158 0.705291 1.561679 33 1 0 3.715760 0.827854 -0.844823 34 1 0 5.376806 -0.803422 -1.678397 35 1 0 4.226883 -2.074387 -1.254709 36 1 0 5.200308 -0.872450 2.214704 37 1 0 1.858565 3.518671 -0.149612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6046179 0.1000748 0.0908496 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.2789901669 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13389002 A.U. after 12 cycles Convg = 0.8707D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001865931 RMS 0.000394156 Step number 39 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.13D-01 RLast= 3.90D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00071 0.00190 0.00250 0.00407 0.00491 Eigenvalues --- 0.00651 0.00765 0.00895 0.01089 0.01353 Eigenvalues --- 0.01566 0.01813 0.02031 0.02391 0.02990 Eigenvalues --- 0.03246 0.03347 0.03515 0.03953 0.03975 Eigenvalues --- 0.04121 0.04253 0.04290 0.04343 0.04722 Eigenvalues --- 0.04934 0.04955 0.05197 0.05472 0.05581 Eigenvalues --- 0.05662 0.05835 0.06060 0.06999 0.07267 Eigenvalues --- 0.07513 0.08857 0.09603 0.10800 0.11909 Eigenvalues --- 0.12734 0.12901 0.13868 0.14086 0.15261 Eigenvalues --- 0.16002 0.16017 0.16088 0.16297 0.16454 Eigenvalues --- 0.16747 0.18411 0.18862 0.19757 0.20354 Eigenvalues --- 0.21790 0.22093 0.22492 0.22846 0.23751 Eigenvalues --- 0.24205 0.24923 0.25071 0.25184 0.25526 Eigenvalues --- 0.25678 0.26255 0.27263 0.27584 0.28168 Eigenvalues --- 0.29901 0.31237 0.33533 0.34174 0.34213 Eigenvalues --- 0.34270 0.34312 0.34319 0.34359 0.34617 Eigenvalues --- 0.34639 0.34784 0.35205 0.36361 0.37709 Eigenvalues --- 0.38625 0.39167 0.39530 0.42951 0.43926 Eigenvalues --- 0.43945 0.45986 0.48787 0.59834 0.60949 Eigenvalues --- 0.63473 0.64697 0.68482 0.74729 0.76678 Eigenvalues --- 0.92113 0.92594 0.93814 0.94074 1.00368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.009 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.69143 0.84337 -0.23625 -0.29854 Cosine: 0.751 > 0.500 Length: 1.070 GDIIS step was calculated using 4 of the last 39 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03753404 RMS(Int)= 0.00099716 Iteration 2 RMS(Cart)= 0.00122681 RMS(Int)= 0.00003913 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003912 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76192 -0.00014 0.00081 -0.00090 -0.00008 2.76183 R2 1.92336 0.00002 0.00009 -0.00000 0.00009 1.92345 R3 1.92190 -0.00004 0.00014 -0.00016 -0.00002 1.92188 R4 2.88613 -0.00023 0.00092 -0.00139 -0.00046 2.88567 R5 2.91147 0.00008 -0.00038 0.00089 0.00052 2.91198 R6 2.09894 -0.00000 -0.00006 0.00019 0.00013 2.09907 R7 2.29013 -0.00013 0.00013 -0.00006 0.00007 2.29020 R8 2.55742 0.00075 -0.00027 -0.00006 -0.00033 2.55708 R9 1.84576 -0.00024 0.00063 -0.00041 0.00022 1.84597 R10 2.89911 -0.00010 0.00025 -0.00049 -0.00024 2.89886 R11 2.06937 0.00004 0.00003 -0.00001 0.00002 2.06939 R12 2.07087 0.00002 0.00009 -0.00005 0.00004 2.07092 R13 2.88551 -0.00036 0.00177 -0.00119 0.00058 2.88609 R14 2.07913 0.00006 -0.00001 -0.00002 -0.00003 2.07910 R15 2.06595 -0.00009 -0.00032 0.00038 0.00005 2.06600 R16 2.32546 -0.00017 -0.00076 -0.00003 -0.00079 2.32467 R17 2.57469 -0.00030 0.00051 0.00057 0.00108 2.57577 R18 2.73190 0.00046 0.00093 0.00068 0.00160 2.73350 R19 1.91717 -0.00033 0.00043 -0.00033 0.00011 1.91727 R20 2.90841 -0.00132 0.00353 -0.00085 0.00268 2.91109 R21 2.94495 -0.00129 -0.00355 0.00041 -0.00314 2.94181 R22 2.07182 0.00015 0.00038 -0.00004 0.00034 2.07217 R23 2.31997 -0.00025 0.00017 0.00029 0.00045 2.32042 R24 2.57480 -0.00046 0.00020 -0.00050 -0.00030 2.57450 R25 3.48208 -0.00023 0.00124 -0.00186 -0.00062 3.48146 R26 2.05801 0.00010 -0.00046 0.00056 0.00010 2.05811 R27 2.06652 0.00004 0.00008 0.00015 0.00024 2.06676 R28 2.55360 -0.00019 0.00082 -0.00110 -0.00028 2.55332 R29 2.73048 0.00014 0.00076 0.00029 0.00105 2.73153 R30 1.91923 0.00003 0.00076 0.00019 0.00094 1.92017 R31 2.88570 -0.00017 0.00082 -0.00100 -0.00017 2.88552 R32 2.06747 -0.00000 -0.00022 -0.00002 -0.00023 2.06724 R33 2.06670 -0.00001 -0.00002 0.00009 0.00007 2.06678 R34 2.28404 -0.00001 -0.00005 0.00008 0.00003 2.28407 R35 2.55410 0.00112 -0.00002 0.00025 0.00023 2.55432 R36 1.84519 -0.00020 0.00063 -0.00040 0.00023 1.84542 A1 1.90847 0.00014 -0.00011 -0.00036 -0.00047 1.90800 A2 1.91810 -0.00012 -0.00011 -0.00065 -0.00077 1.91734 A3 1.88757 0.00002 -0.00042 -0.00008 -0.00051 1.88707 A4 1.86625 -0.00016 -0.00011 -0.00059 -0.00071 1.86554 A5 1.90997 0.00003 -0.00068 0.00052 -0.00016 1.90981 A6 1.97950 0.00006 -0.00029 -0.00012 -0.00042 1.97907 A7 2.01453 0.00012 0.00150 -0.00059 0.00091 2.01544 A8 1.81423 0.00007 -0.00046 0.00000 -0.00047 1.81376 A9 1.88067 -0.00011 0.00011 0.00072 0.00083 1.88150 A10 2.16849 -0.00005 -0.00082 0.00051 -0.00035 2.16813 A11 1.98410 0.00002 0.00081 -0.00070 0.00007 1.98417 A12 2.12971 0.00002 0.00003 0.00023 0.00022 2.12993 A13 1.84692 -0.00001 0.00004 -0.00019 -0.00015 1.84677 A14 2.01698 0.00017 0.00150 -0.00108 0.00043 2.01741 A15 1.87200 -0.00008 0.00000 -0.00034 -0.00034 1.87167 A16 1.90640 -0.00007 -0.00103 0.00142 0.00039 1.90679 A17 1.87551 -0.00007 -0.00118 0.00072 -0.00045 1.87506 A18 1.93140 0.00000 0.00007 -0.00017 -0.00010 1.93131 A19 1.85333 0.00003 0.00059 -0.00056 0.00002 1.85335 A20 1.94272 -0.00019 -0.00109 0.00126 0.00017 1.94289 A21 1.91105 -0.00006 -0.00020 0.00003 -0.00018 1.91088 A22 1.94562 0.00010 0.00057 -0.00040 0.00017 1.94579 A23 1.86073 0.00006 -0.00008 0.00002 -0.00006 1.86066 A24 1.93689 0.00010 0.00076 -0.00077 -0.00002 1.93688 A25 1.86297 -0.00001 0.00006 -0.00018 -0.00011 1.86286 A26 2.14366 -0.00021 -0.00100 0.00130 0.00030 2.14396 A27 2.01586 0.00019 -0.00189 -0.00018 -0.00208 2.01378 A28 2.12357 0.00003 0.00287 -0.00110 0.00176 2.12533 A29 2.11993 0.00025 0.00848 -0.00318 0.00531 2.12524 A30 2.14243 -0.00034 -0.00234 0.00088 -0.00146 2.14097 A31 2.01618 0.00005 -0.00561 0.00072 -0.00489 2.01129 A32 1.86847 0.00059 -0.00253 -0.00153 -0.00406 1.86441 A33 1.94031 0.00101 -0.00316 -0.00175 -0.00490 1.93541 A34 1.90083 -0.00023 0.00132 -0.00160 -0.00027 1.90056 A35 1.95043 -0.00187 0.00006 0.00404 0.00405 1.95449 A36 1.91593 0.00020 0.00244 0.00250 0.00492 1.92084 A37 1.88749 0.00030 0.00200 -0.00171 0.00025 1.88775 A38 2.12109 0.00069 -0.00093 -0.00189 -0.00288 2.11820 A39 2.00764 -0.00137 0.00211 0.00241 0.00445 2.01210 A40 2.15445 0.00068 -0.00096 -0.00055 -0.00158 2.15286 A41 1.99562 -0.00107 0.00043 0.00388 0.00428 1.99990 A42 1.89708 -0.00009 -0.00129 -0.00139 -0.00274 1.89434 A43 1.93656 0.00042 0.00140 -0.00315 -0.00174 1.93481 A44 1.88619 0.00111 -0.00176 -0.00231 -0.00411 1.88208 A45 1.84624 -0.00033 -0.00103 0.00411 0.00311 1.84935 A46 1.89949 0.00001 0.00244 -0.00124 0.00119 1.90069 A47 1.66758 0.00108 0.00488 -0.00045 0.00443 1.67201 A48 2.11178 0.00006 -0.00130 -0.00136 -0.00293 2.10885 A49 2.04930 -0.00018 -0.00341 0.00181 -0.00189 2.04740 A50 2.06715 0.00009 -0.00071 -0.00178 -0.00275 2.06440 A51 2.02414 -0.00020 0.00120 -0.00280 -0.00160 2.02254 A52 1.93062 0.00001 -0.00016 0.00016 0.00001 1.93063 A53 1.88498 0.00001 -0.00082 0.00112 0.00030 1.88528 A54 1.87077 0.00011 -0.00040 0.00111 0.00071 1.87148 A55 1.86945 0.00009 -0.00017 0.00050 0.00033 1.86979 A56 1.87822 -0.00001 0.00031 0.00007 0.00038 1.87860 A57 2.15025 0.00027 -0.00080 0.00076 -0.00004 2.15021 A58 1.97715 -0.00018 0.00043 -0.00048 -0.00005 1.97709 A59 2.15576 -0.00010 0.00037 -0.00028 0.00009 2.15585 A60 1.85067 0.00001 0.00009 -0.00035 -0.00026 1.85041 D1 -0.70044 0.00004 -0.00049 -0.00186 -0.00235 -0.70280 D2 -2.89397 -0.00003 -0.00184 -0.00107 -0.00291 -2.89688 D3 1.28884 0.00005 -0.00130 -0.00228 -0.00358 1.28526 D4 -2.76986 0.00000 0.00017 -0.00116 -0.00099 -2.77085 D5 1.31980 -0.00006 -0.00118 -0.00037 -0.00155 1.31825 D6 -0.78058 0.00001 -0.00064 -0.00158 -0.00222 -0.78279 D7 0.45124 -0.00004 0.00582 -0.00240 0.00343 0.45467 D8 -2.73515 -0.00011 0.00327 -0.00126 0.00202 -2.73313 D9 2.58034 -0.00004 0.00584 -0.00256 0.00329 2.58363 D10 -0.60605 -0.00011 0.00330 -0.00142 0.00188 -0.60417 D11 -1.64735 -0.00006 0.00646 -0.00198 0.00448 -1.64287 D12 1.44945 -0.00013 0.00392 -0.00085 0.00306 1.45252 D13 -2.84113 -0.00000 -0.00165 0.00049 -0.00116 -2.84229 D14 -0.75035 -0.00004 -0.00220 0.00049 -0.00172 -0.75207 D15 1.25118 -0.00008 -0.00204 0.00036 -0.00167 1.24951 D16 1.33656 0.00010 -0.00202 0.00128 -0.00074 1.33582 D17 -2.85584 0.00006 -0.00257 0.00127 -0.00130 -2.85714 D18 -0.85431 0.00002 -0.00241 0.00115 -0.00126 -0.85557 D19 -0.68142 0.00002 -0.00237 0.00113 -0.00125 -0.68266 D20 1.40937 -0.00002 -0.00292 0.00112 -0.00181 1.40756 D21 -2.87229 -0.00006 -0.00276 0.00100 -0.00176 -2.87405 D22 -3.09550 0.00004 0.00106 0.00028 0.00133 -3.09418 D23 0.00242 -0.00003 -0.00147 0.00139 -0.00007 0.00235 D24 2.87506 -0.00008 -0.00735 0.00757 0.00022 2.87528 D25 0.82218 -0.00001 -0.00646 0.00676 0.00031 0.82248 D26 -1.23523 -0.00002 -0.00676 0.00721 0.00045 -1.23478 D27 0.78619 -0.00004 -0.00745 0.00816 0.00072 0.78691 D28 -1.26669 0.00003 -0.00655 0.00735 0.00080 -1.26589 D29 2.95909 0.00003 -0.00686 0.00780 0.00095 2.96004 D30 -1.23014 -0.00004 -0.00751 0.00851 0.00100 -1.22914 D31 3.00017 0.00003 -0.00662 0.00770 0.00108 3.00125 D32 0.94276 0.00002 -0.00692 0.00815 0.00123 0.94399 D33 -0.69321 0.00000 -0.00728 -0.00685 -0.01413 -0.70734 D34 2.46339 0.00009 -0.00443 -0.00860 -0.01304 2.45035 D35 1.38990 -0.00014 -0.00820 -0.00609 -0.01428 1.37562 D36 -1.73668 -0.00005 -0.00535 -0.00785 -0.01320 -1.74987 D37 -2.87102 -0.00006 -0.00777 -0.00669 -0.01446 -2.88548 D38 0.28559 0.00003 -0.00492 -0.00845 -0.01337 0.27222 D39 3.06054 -0.00028 -0.00032 -0.00431 -0.00464 3.05590 D40 0.02699 0.00012 -0.00685 0.01396 0.00713 0.03412 D41 -0.06623 -0.00019 0.00253 -0.00606 -0.00355 -0.06978 D42 -3.09978 0.00021 -0.00401 0.01220 0.00822 -3.09156 D43 -2.88066 -0.00027 0.00124 0.01379 0.01503 -2.86563 D44 1.26780 0.00103 0.00479 0.01087 0.01563 1.28343 D45 -0.81016 0.00018 0.00342 0.01504 0.01845 -0.79171 D46 0.16026 -0.00067 0.00739 -0.00320 0.00423 0.16449 D47 -1.97446 0.00063 0.01095 -0.00612 0.00483 -1.96963 D48 2.23076 -0.00022 0.00958 -0.00194 0.00765 2.23841 D49 -0.15927 -0.00023 0.00465 -0.00020 0.00445 -0.15481 D50 2.97848 0.00012 0.00987 -0.00848 0.00138 2.97986 D51 1.96912 0.00028 -0.00092 -0.00090 -0.00183 1.96729 D52 -1.17632 0.00063 0.00430 -0.00918 -0.00490 -1.18123 D53 -2.21994 -0.00041 0.00319 0.00123 0.00445 -2.21550 D54 0.91780 -0.00006 0.00842 -0.00705 0.00138 0.91917 D55 -2.67257 -0.00123 -0.04717 -0.02874 -0.07592 -2.74849 D56 -0.56370 -0.00058 -0.05021 -0.03014 -0.08035 -0.64405 D57 1.52439 -0.00037 -0.04721 -0.03446 -0.08167 1.44272 D58 1.52409 -0.00142 -0.04183 -0.02833 -0.07016 1.45392 D59 -2.65022 -0.00077 -0.04488 -0.02973 -0.07460 -2.72482 D60 -0.56214 -0.00056 -0.04188 -0.03405 -0.07591 -0.63805 D61 -0.58664 -0.00072 -0.04617 -0.03282 -0.07900 -0.66564 D62 1.52223 -0.00006 -0.04922 -0.03421 -0.08343 1.43880 D63 -2.67287 0.00015 -0.04622 -0.03854 -0.08475 -2.75761 D64 2.95776 -0.00047 -0.00535 -0.00387 -0.00925 2.94850 D65 0.17169 -0.00042 0.01346 0.00062 0.01408 0.18577 D66 -0.18777 -0.00011 -0.00007 -0.01233 -0.01240 -0.20017 D67 -2.97383 -0.00006 0.01874 -0.00783 0.01094 -2.96290 D68 1.20640 0.00005 0.00426 0.02346 0.02776 1.23416 D69 -0.90850 0.00006 0.00712 0.02438 0.03146 -0.87705 D70 -2.94056 -0.00031 0.00564 0.02483 0.03048 -2.91008 D71 -1.58374 -0.00002 0.01050 -0.00162 0.00884 -1.57490 D72 2.56476 -0.00002 0.01027 -0.00114 0.00909 2.57385 D73 0.51349 -0.00002 0.01046 -0.00198 0.00844 0.52193 D74 1.19879 -0.00012 -0.00913 -0.00545 -0.01455 1.18424 D75 -0.93589 -0.00012 -0.00937 -0.00497 -0.01430 -0.95019 D76 -2.98716 -0.00012 -0.00917 -0.00581 -0.01494 -3.00210 D77 -2.99870 -0.00000 0.00690 -0.00235 0.00455 -2.99415 D78 0.14922 -0.00006 0.00806 -0.00223 0.00583 0.15505 D79 -0.83270 -0.00004 0.00721 -0.00322 0.00400 -0.82871 D80 2.31522 -0.00010 0.00837 -0.00309 0.00528 2.32050 D81 1.17888 0.00004 0.00730 -0.00236 0.00494 1.18382 D82 -1.95638 -0.00001 0.00846 -0.00223 0.00623 -1.95016 D83 3.12674 -0.00001 0.00009 -0.00083 -0.00074 3.12600 D84 -0.00850 -0.00006 0.00124 -0.00070 0.00055 -0.00795 Item Value Threshold Converged? Maximum Force 0.001866 0.002500 YES RMS Force 0.000394 0.001667 YES Maximum Displacement 0.262002 0.010000 NO RMS Displacement 0.037602 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461499 0.000000 3 C 2.400920 1.527028 0.000000 4 O 2.715833 2.425352 1.211922 0.000000 5 O 3.591354 2.413068 1.353151 2.244896 0.000000 6 C 2.451210 1.540956 2.594352 3.681021 2.846922 7 C 3.833014 2.601862 3.332879 4.538686 3.013161 8 C 4.916518 3.919199 4.764754 5.959805 4.400445 9 O 5.024026 4.324310 5.426468 6.566590 5.308825 10 N 6.105712 4.993406 5.563929 6.765529 4.894820 11 C 7.328272 6.322387 6.972476 8.169492 6.321277 12 C 8.502947 7.358679 7.796358 8.981170 6.934481 13 O 8.479575 7.221231 7.438175 8.585491 6.425582 14 C 7.570888 6.769719 7.420052 8.561381 6.853179 15 S 8.981733 8.314507 9.110003 10.245993 8.634021 16 N 9.722384 8.627597 9.132155 10.322255 8.293818 17 C 10.943593 9.782438 10.144231 11.310173 9.186457 18 C 11.595547 10.483919 10.740521 11.866874 9.738333 19 O 12.728996 11.591622 11.775584 12.880775 10.719183 20 O 10.916368 9.900738 10.163573 11.267145 9.218285 21 H 1.017847 2.038708 2.437557 2.284807 3.774566 22 H 1.017013 2.044497 3.274192 3.632860 4.403876 23 H 2.158447 1.110782 2.093270 2.907267 2.801438 24 H 4.248837 3.232605 1.872321 2.263879 0.976846 25 H 2.533330 2.138665 3.481959 4.452143 3.915568 26 H 2.788102 2.165421 2.765714 3.750631 2.892352 27 H 4.018407 2.762784 3.601861 4.752915 3.402971 28 H 4.324813 2.965484 3.172104 4.363322 2.424494 29 H 6.358767 5.112108 5.423193 6.602427 4.545638 30 H 7.494077 6.553514 7.389006 8.593908 6.871311 31 H 6.718444 6.056874 6.787930 7.892338 6.377276 32 H 8.013822 7.174503 7.624840 8.728009 6.930204 33 H 9.845221 8.858899 9.488965 10.684391 8.755754 34 H 11.742259 10.592337 11.030463 12.210779 10.108408 35 H 10.840951 9.593320 9.836245 10.978635 8.798974 36 H 11.568101 10.583689 10.774250 11.840149 9.807898 37 H 8.449444 7.889651 8.875148 10.006695 8.570193 6 7 8 9 10 6 C 0.000000 7 C 1.534012 0.000000 8 C 2.527695 1.527254 0.000000 9 O 2.904994 2.425588 1.230163 0.000000 10 N 3.659938 2.444379 1.363038 2.266486 0.000000 11 C 4.908290 3.810761 2.454850 2.779549 1.446506 12 C 6.055124 4.784674 3.690165 4.243802 2.399018 13 O 6.067015 4.716124 3.967074 4.801141 2.626493 14 C 5.252896 4.532126 3.145945 3.143273 2.474218 15 S 6.781241 6.135669 4.645857 4.270515 4.108011 16 N 7.283368 6.046985 4.833644 5.162682 3.641157 17 C 8.494990 7.206536 6.117687 6.555943 4.841069 18 C 9.155160 7.990056 6.904276 7.341338 5.605876 19 O 10.293768 9.111300 8.076434 8.543782 6.759502 20 O 8.516046 7.511375 6.386681 6.762849 5.157905 21 H 3.329041 4.614027 5.817971 6.002024 6.958547 22 H 2.777005 4.069971 4.994482 4.895923 6.282580 23 H 2.157540 2.688769 4.058943 4.487194 5.120122 24 H 3.793293 3.956801 5.306444 6.250952 5.680896 25 H 1.095073 2.135160 2.619220 2.501388 3.931052 26 H 1.095882 2.177192 2.868428 3.251745 3.798345 27 H 2.165548 1.100211 2.122149 2.837495 2.995996 28 H 2.185632 1.093281 2.173280 3.292059 2.530068 29 H 3.953324 2.618912 2.092885 3.186362 1.014578 30 H 5.167592 4.088514 2.660096 2.625267 2.078955 31 H 4.518836 4.075566 2.751831 2.551309 2.551735 32 H 5.698512 4.993088 3.789719 4.013736 2.929009 33 H 7.442554 6.324884 4.964345 5.052932 3.931825 34 H 9.306216 7.994726 6.859085 7.192260 5.651079 35 H 8.414165 7.045033 6.144341 6.757771 4.828152 36 H 9.207147 8.274021 7.190335 7.566682 5.983537 37 H 6.388717 5.843804 4.333976 3.646976 4.150158 11 12 13 14 15 11 C 0.000000 12 C 1.540482 0.000000 13 O 2.418656 1.227913 0.000000 14 C 1.556739 2.567486 3.461602 0.000000 15 S 2.864272 3.563502 4.698689 1.842310 0.000000 16 N 2.453956 1.362366 2.281038 3.093265 3.357438 17 C 3.807614 2.442076 2.795612 4.347046 4.506364 18 C 4.580285 3.341598 3.591808 4.665158 4.722578 19 O 5.777176 4.482722 4.581573 5.853449 5.825340 20 O 4.140423 3.233240 3.618463 3.824359 3.936375 21 H 8.233459 9.343572 9.234038 8.515985 9.968575 22 H 7.414945 8.669511 8.755663 7.685256 8.957461 23 H 6.452019 7.416986 7.251131 7.121300 8.626536 24 H 7.089064 7.578608 6.958469 7.598119 9.408469 25 H 4.977530 6.292973 6.503172 5.224468 6.538586 26 H 4.975124 6.107092 6.111419 5.038836 6.614150 27 H 4.274015 5.156289 5.068737 5.228691 6.709376 28 H 3.975890 4.656525 4.323274 4.735874 6.475499 29 H 2.091238 2.398330 2.120873 3.149544 4.833583 30 H 1.096544 2.175798 3.160638 2.165619 2.872052 31 H 2.165100 3.457327 4.218278 1.089106 2.410258 32 H 2.198161 2.665363 3.327453 1.093680 2.387108 33 H 2.542839 2.039284 3.155599 2.825990 2.567241 34 H 4.537644 3.291145 3.735032 5.100994 4.949270 35 H 4.071734 2.549673 2.411835 4.850114 5.330945 36 H 5.026919 4.171852 4.454385 4.547481 4.581021 37 H 3.074486 4.128440 5.287340 2.392234 1.351158 16 17 18 19 20 16 N 0.000000 17 C 1.445463 0.000000 18 C 2.519516 1.526952 0.000000 19 O 3.642408 2.411129 1.208678 0.000000 20 O 2.699980 2.406253 1.351690 2.256643 0.000000 21 H 10.594399 11.776345 12.427011 13.539552 11.765874 22 H 9.824107 11.105649 11.836806 12.997366 11.186287 23 H 8.665737 9.805645 10.644972 11.744658 10.189219 24 H 8.940054 9.734751 10.215569 11.136097 9.707482 25 H 7.412003 8.719260 9.422087 10.597600 8.761454 26 H 7.333535 8.506699 8.990756 10.111715 8.223702 27 H 6.362702 7.507097 8.454606 9.560906 8.122120 28 H 5.996190 7.002083 7.705611 8.764919 7.258517 29 H 3.754400 4.728534 5.466023 6.545172 5.120893 30 H 2.698422 4.126408 5.096474 6.278040 4.800656 31 H 4.133059 5.414702 5.726604 6.906232 4.820720 32 H 3.182162 4.170988 4.170444 5.301899 3.146454 33 H 1.016110 2.124532 2.913278 4.024655 2.867614 34 H 2.097528 1.093935 2.125496 2.645778 3.176544 35 H 2.064835 1.093690 2.124045 2.760809 3.045553 36 H 3.670895 3.229613 1.873319 2.289744 0.976556 37 H 4.059698 5.362403 5.843396 6.969307 5.187361 21 22 23 24 25 21 H 0.000000 22 H 1.647497 0.000000 23 H 2.534685 2.371674 0.000000 24 H 4.243440 5.129547 3.595842 0.000000 25 H 3.529275 2.471184 2.591375 4.855644 0.000000 26 H 3.619628 3.309171 3.053756 3.724507 1.751949 27 H 4.714743 4.091943 2.389643 4.320719 2.546661 28 H 4.969762 4.759239 3.101123 3.259345 3.055523 29 H 7.120328 6.653001 5.202204 5.223959 4.456128 30 H 8.424580 7.433215 6.563511 7.703878 5.043643 31 H 7.682182 6.818477 6.506480 7.160775 4.397241 32 H 8.913868 8.249935 7.605898 7.572162 5.831459 33 H 10.764593 9.877081 8.937260 9.458395 7.433443 34 H 12.589662 11.837400 10.549973 10.683979 9.457114 35 H 11.614636 11.055319 9.558717 9.281589 8.751274 36 H 12.403218 11.881464 10.933618 10.241206 9.478666 37 H 9.458391 8.284019 8.132034 9.424574 5.953468 26 27 28 29 30 26 H 0.000000 27 H 3.076777 0.000000 28 H 2.499953 1.760225 0.000000 29 H 4.061783 3.128118 2.277845 0.000000 30 H 5.405713 4.336163 4.474644 2.844134 0.000000 31 H 4.232860 4.862730 4.419148 3.352273 2.628230 32 H 5.326372 5.788787 4.978124 3.312037 3.056006 33 H 7.472861 6.668244 6.422047 4.276108 2.558309 34 H 9.386418 8.201317 7.865286 5.611498 4.629880 35 H 8.467832 7.284347 6.713328 4.502607 4.473722 36 H 8.828083 8.942559 7.974006 5.913202 5.723149 37 H 6.369111 6.294256 6.395922 5.044278 2.668490 31 32 33 34 35 31 H 0.000000 32 H 1.775951 0.000000 33 H 3.857879 3.081958 0.000000 34 H 6.169648 5.050914 2.475726 0.000000 35 H 5.859012 4.633449 2.976037 1.765734 0.000000 36 H 5.471333 3.748802 3.790046 3.899385 3.796832 37 H 2.539059 3.295551 3.268911 5.703154 6.119390 36 37 36 H 0.000000 37 H 5.892812 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.062262 1.095035 0.224394 2 6 0 -5.088131 0.108243 -0.237439 3 6 0 -5.458276 -1.220639 0.417452 4 8 0 -6.576483 -1.512665 0.782265 5 8 0 -4.423788 -2.088037 0.509488 6 6 0 -3.663836 0.617872 0.056169 7 6 0 -2.537531 -0.082409 -0.714699 8 6 0 -1.238703 0.718395 -0.649428 9 8 0 -1.205717 1.944665 -0.741491 10 7 0 -0.103332 -0.020946 -0.500493 11 6 0 1.209525 0.585733 -0.527470 12 6 0 2.223690 -0.555129 -0.734801 13 8 0 1.880245 -1.732878 -0.682625 14 6 0 1.482568 1.376787 0.785206 15 16 0 2.767336 2.688779 0.636351 16 7 0 3.502983 -0.158356 -0.983847 17 6 0 4.591153 -1.109544 -0.961696 18 6 0 5.281901 -1.300873 0.386579 19 8 0 6.294442 -1.946076 0.525773 20 8 0 4.642903 -0.685311 1.406299 21 1 0 -6.986985 0.670316 0.247080 22 1 0 -6.090713 1.880565 -0.420935 23 1 0 -5.155816 -0.102283 -1.325987 24 1 0 -4.794124 -2.903579 0.899323 25 1 0 -3.636458 1.678596 -0.214570 26 1 0 -3.479423 0.573164 1.135498 27 1 0 -2.809927 -0.153660 -1.778273 28 1 0 -2.384996 -1.105111 -0.359624 29 1 0 -0.110707 -1.034901 -0.465739 30 1 0 1.258316 1.289450 -1.367000 31 1 0 0.555413 1.852261 1.102163 32 1 0 1.826775 0.707480 1.578732 33 1 0 3.720440 0.825144 -0.849981 34 1 0 5.363021 -0.828698 -1.684219 35 1 0 4.195044 -2.083791 -1.261859 36 1 0 5.160646 -0.886566 2.209481 37 1 0 2.023424 3.522812 -0.122999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6067772 0.1001285 0.0910394 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1690.3193624281 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13421259 A.U. after 11 cycles Convg = 0.7638D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001252637 RMS 0.000319585 Step number 40 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00086 0.00221 0.00252 0.00397 0.00491 Eigenvalues --- 0.00626 0.00767 0.00902 0.01091 0.01345 Eigenvalues --- 0.01568 0.01822 0.02074 0.02416 0.02996 Eigenvalues --- 0.03253 0.03460 0.03549 0.03966 0.03976 Eigenvalues --- 0.04195 0.04264 0.04325 0.04400 0.04724 Eigenvalues --- 0.04929 0.04957 0.05228 0.05479 0.05612 Eigenvalues --- 0.05655 0.05842 0.05995 0.07011 0.07324 Eigenvalues --- 0.07528 0.08887 0.09610 0.10782 0.11910 Eigenvalues --- 0.12741 0.12914 0.13836 0.14075 0.15176 Eigenvalues --- 0.16005 0.16019 0.16102 0.16301 0.16483 Eigenvalues --- 0.16943 0.18451 0.18901 0.19751 0.20368 Eigenvalues --- 0.21793 0.22096 0.22562 0.22862 0.23760 Eigenvalues --- 0.24272 0.24877 0.25106 0.25291 0.25431 Eigenvalues --- 0.25829 0.26620 0.27243 0.27595 0.28076 Eigenvalues --- 0.29971 0.31189 0.33751 0.34178 0.34212 Eigenvalues --- 0.34273 0.34312 0.34319 0.34366 0.34620 Eigenvalues --- 0.34657 0.34988 0.35240 0.36312 0.38020 Eigenvalues --- 0.38721 0.39384 0.39605 0.42665 0.43920 Eigenvalues --- 0.43973 0.45984 0.48708 0.60064 0.61229 Eigenvalues --- 0.63790 0.64510 0.68556 0.74696 0.76679 Eigenvalues --- 0.92135 0.92589 0.93811 0.94080 1.00369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.025 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.00398 -1.11130 0.14050 0.03518 -0.06836 Cosine: 0.866 > 0.500 Length: 1.058 GDIIS step was calculated using 5 of the last 40 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.05245987 RMS(Int)= 0.00160978 Iteration 2 RMS(Cart)= 0.00200708 RMS(Int)= 0.00007368 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00007365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76183 0.00003 0.00059 -0.00111 -0.00052 2.76131 R2 1.92345 -0.00000 0.00007 -0.00017 -0.00009 1.92336 R3 1.92188 0.00001 0.00005 -0.00015 -0.00010 1.92178 R4 2.88567 -0.00006 -0.00009 -0.00058 -0.00067 2.88499 R5 2.91198 -0.00016 -0.00035 0.00093 0.00059 2.91257 R6 2.09907 -0.00005 0.00001 -0.00016 -0.00016 2.09892 R7 2.29020 -0.00015 0.00012 -0.00036 -0.00024 2.28996 R8 2.55708 0.00085 -0.00012 0.00183 0.00172 2.55880 R9 1.84597 -0.00033 0.00017 -0.00040 -0.00023 1.84575 R10 2.89886 -0.00001 -0.00011 -0.00086 -0.00097 2.89789 R11 2.06939 0.00008 0.00011 0.00008 0.00019 2.06958 R12 2.07092 0.00000 0.00012 -0.00006 0.00005 2.07097 R13 2.88609 -0.00047 0.00094 -0.00077 0.00017 2.88626 R14 2.07910 0.00005 0.00006 0.00031 0.00037 2.07947 R15 2.06600 -0.00012 -0.00017 -0.00011 -0.00028 2.06572 R16 2.32467 0.00008 -0.00083 0.00022 -0.00061 2.32406 R17 2.57577 -0.00072 0.00036 -0.00028 0.00007 2.57584 R18 2.73350 0.00018 0.00179 0.00104 0.00283 2.73634 R19 1.91727 -0.00027 0.00015 -0.00039 -0.00024 1.91703 R20 2.91109 -0.00117 0.00350 -0.00077 0.00273 2.91382 R21 2.94181 -0.00121 -0.00516 -0.00286 -0.00802 2.93379 R22 2.07217 0.00011 0.00027 0.00056 0.00083 2.07300 R23 2.32042 -0.00015 0.00063 0.00008 0.00071 2.32113 R24 2.57450 -0.00052 -0.00095 -0.00017 -0.00112 2.57338 R25 3.48146 0.00042 0.00138 0.00095 0.00233 3.48379 R26 2.05811 0.00024 0.00041 0.00088 0.00129 2.05940 R27 2.06676 -0.00014 0.00021 -0.00041 -0.00020 2.06655 R28 2.55332 -0.00012 -0.00022 -0.00029 -0.00052 2.55280 R29 2.73153 0.00007 0.00109 0.00089 0.00198 2.73351 R30 1.92017 -0.00019 0.00106 -0.00049 0.00057 1.92074 R31 2.88552 -0.00009 -0.00024 -0.00015 -0.00039 2.88513 R32 2.06724 0.00004 -0.00028 -0.00006 -0.00034 2.06690 R33 2.06678 -0.00006 0.00010 -0.00011 -0.00000 2.06677 R34 2.28407 0.00002 0.00008 -0.00019 -0.00012 2.28395 R35 2.55432 0.00106 0.00065 0.00209 0.00274 2.55706 R36 1.84542 -0.00031 0.00018 -0.00037 -0.00018 1.84524 A1 1.90800 0.00016 -0.00006 0.00194 0.00188 1.90988 A2 1.91734 -0.00003 -0.00058 0.00061 0.00004 1.91737 A3 1.88707 -0.00000 -0.00023 0.00138 0.00115 1.88822 A4 1.86554 -0.00001 0.00028 0.00034 0.00062 1.86616 A5 1.90981 0.00003 -0.00059 -0.00051 -0.00109 1.90872 A6 1.97907 0.00006 -0.00043 0.00172 0.00129 1.98036 A7 2.01544 -0.00003 0.00098 -0.00169 -0.00072 2.01472 A8 1.81376 0.00009 0.00011 0.00110 0.00121 1.81497 A9 1.88150 -0.00014 -0.00032 -0.00081 -0.00113 1.88037 A10 2.16813 0.00001 -0.00052 0.00156 0.00104 2.16918 A11 1.98417 0.00003 0.00040 -0.00146 -0.00105 1.98312 A12 2.12993 -0.00004 -0.00012 0.00006 -0.00005 2.12988 A13 1.84677 0.00005 0.00012 -0.00001 0.00011 1.84688 A14 2.01741 0.00008 0.00141 0.00019 0.00160 2.01901 A15 1.87167 -0.00005 -0.00125 -0.00012 -0.00137 1.87030 A16 1.90679 -0.00011 -0.00054 -0.00065 -0.00119 1.90559 A17 1.87506 -0.00002 -0.00116 0.00099 -0.00016 1.87489 A18 1.93131 0.00006 0.00059 0.00062 0.00121 1.93251 A19 1.85335 0.00003 0.00085 -0.00116 -0.00031 1.85304 A20 1.94289 -0.00026 -0.00068 0.00131 0.00064 1.94353 A21 1.91088 -0.00003 -0.00071 0.00053 -0.00018 1.91070 A22 1.94579 0.00008 0.00096 0.00030 0.00125 1.94704 A23 1.86066 0.00006 -0.00085 0.00024 -0.00060 1.86006 A24 1.93688 0.00016 0.00132 -0.00147 -0.00015 1.93673 A25 1.86286 0.00001 -0.00014 -0.00099 -0.00113 1.86173 A26 2.14396 -0.00034 -0.00072 0.00017 -0.00055 2.14341 A27 2.01378 0.00044 -0.00150 -0.00075 -0.00225 2.01153 A28 2.12533 -0.00010 0.00218 0.00060 0.00278 2.12811 A29 2.12524 -0.00030 0.00642 -0.00079 0.00541 2.13066 A30 2.14097 -0.00020 -0.00197 -0.00302 -0.00522 2.13575 A31 2.01129 0.00047 -0.00520 0.00074 -0.00469 2.00660 A32 1.86441 0.00052 -0.00527 0.00079 -0.00444 1.85997 A33 1.93541 0.00053 -0.00656 -0.00091 -0.00745 1.92796 A34 1.90056 -0.00008 0.00065 0.00288 0.00355 1.90411 A35 1.95449 -0.00125 0.00218 0.00111 0.00322 1.95771 A36 1.92084 0.00007 0.00703 -0.00145 0.00555 1.92639 A37 1.88775 0.00022 0.00202 -0.00230 -0.00034 1.88741 A38 2.11820 0.00043 -0.00364 -0.00063 -0.00420 2.11400 A39 2.01210 -0.00101 0.00494 0.00120 0.00621 2.01831 A40 2.15286 0.00058 -0.00149 -0.00058 -0.00199 2.15087 A41 1.99990 -0.00048 0.00692 0.00323 0.01017 2.01007 A42 1.89434 -0.00038 -0.00331 -0.00390 -0.00721 1.88713 A43 1.93481 0.00023 -0.00222 -0.00302 -0.00528 1.92953 A44 1.88208 0.00100 -0.00341 0.00563 0.00226 1.88434 A45 1.84935 -0.00038 -0.00032 0.00014 -0.00018 1.84917 A46 1.90069 0.00005 0.00231 -0.00198 0.00028 1.90097 A47 1.67201 0.00088 0.00861 0.00228 0.01089 1.68291 A48 2.10885 0.00015 -0.00367 -0.00022 -0.00438 2.10447 A49 2.04740 -0.00027 -0.00373 -0.00129 -0.00554 2.04187 A50 2.06440 0.00012 -0.00276 -0.00204 -0.00530 2.05910 A51 2.02254 0.00011 -0.00127 0.00170 0.00043 2.02297 A52 1.93063 -0.00009 -0.00007 -0.00081 -0.00088 1.92975 A53 1.88528 -0.00004 0.00025 -0.00073 -0.00048 1.88480 A54 1.87148 0.00001 0.00045 -0.00019 0.00026 1.87175 A55 1.86979 -0.00000 0.00042 -0.00033 0.00009 1.86988 A56 1.87860 0.00002 0.00033 0.00032 0.00065 1.87925 A57 2.15021 0.00034 0.00016 0.00156 0.00173 2.15194 A58 1.97709 -0.00011 -0.00013 -0.00041 -0.00054 1.97655 A59 2.15585 -0.00022 -0.00003 -0.00117 -0.00120 2.15465 A60 1.85041 0.00006 -0.00035 0.00052 0.00017 1.85058 D1 -0.70280 -0.00001 -0.00162 0.00619 0.00458 -0.69822 D2 -2.89688 0.00002 -0.00263 0.00838 0.00574 -2.89113 D3 1.28526 0.00013 -0.00153 0.00863 0.00710 1.29236 D4 -2.77085 -0.00009 -0.00096 0.00298 0.00202 -2.76883 D5 1.31825 -0.00006 -0.00198 0.00516 0.00318 1.32144 D6 -0.78279 0.00005 -0.00088 0.00542 0.00454 -0.77825 D7 0.45467 -0.00004 0.00538 -0.03116 -0.02578 0.42889 D8 -2.73313 -0.00005 -0.00010 -0.02715 -0.02725 -2.76038 D9 2.58363 -0.00003 0.00547 -0.03267 -0.02719 2.55643 D10 -0.60417 -0.00004 -0.00000 -0.02866 -0.02866 -0.63283 D11 -1.64287 -0.00015 0.00567 -0.03382 -0.02815 -1.67102 D12 1.45252 -0.00016 0.00020 -0.02981 -0.02961 1.42290 D13 -2.84229 0.00002 0.00010 -0.00368 -0.00358 -2.84587 D14 -0.75207 0.00000 -0.00139 -0.00239 -0.00378 -0.75584 D15 1.24951 -0.00004 -0.00133 -0.00413 -0.00545 1.24405 D16 1.33582 0.00003 -0.00050 -0.00257 -0.00306 1.33276 D17 -2.85714 0.00002 -0.00199 -0.00127 -0.00326 -2.86040 D18 -0.85557 -0.00003 -0.00192 -0.00301 -0.00494 -0.86050 D19 -0.68266 0.00002 -0.00099 -0.00240 -0.00340 -0.68606 D20 1.40756 0.00001 -0.00248 -0.00111 -0.00359 1.40397 D21 -2.87405 -0.00004 -0.00242 -0.00285 -0.00527 -2.87932 D22 -3.09418 0.00000 0.00302 -0.00235 0.00067 -3.09350 D23 0.00235 -0.00001 -0.00232 0.00160 -0.00072 0.00163 D24 2.87528 -0.00006 -0.00654 -0.00118 -0.00773 2.86755 D25 0.82248 0.00005 -0.00466 -0.00260 -0.00726 0.81522 D26 -1.23478 0.00001 -0.00462 -0.00190 -0.00652 -1.24129 D27 0.78691 -0.00004 -0.00500 -0.00187 -0.00688 0.78003 D28 -1.26589 0.00008 -0.00311 -0.00330 -0.00641 -1.27230 D29 2.96004 0.00004 -0.00307 -0.00259 -0.00566 2.95438 D30 -1.22914 -0.00009 -0.00567 -0.00139 -0.00706 -1.23620 D31 3.00125 0.00002 -0.00378 -0.00281 -0.00659 2.99466 D32 0.94399 -0.00002 -0.00374 -0.00210 -0.00584 0.93815 D33 -0.70734 0.00007 -0.01501 0.03168 0.01668 -0.69067 D34 2.45035 0.00005 -0.01210 0.03046 0.01837 2.46872 D35 1.37562 -0.00009 -0.01676 0.03320 0.01645 1.39206 D36 -1.74987 -0.00011 -0.01385 0.03199 0.01814 -1.73174 D37 -2.88548 0.00004 -0.01673 0.03141 0.01469 -2.87079 D38 0.27222 0.00002 -0.01382 0.03020 0.01638 0.28859 D39 3.05590 -0.00022 -0.00750 -0.01603 -0.02353 3.03237 D40 0.03412 0.00013 0.00101 0.01620 0.01720 0.05131 D41 -0.06978 -0.00024 -0.00461 -0.01722 -0.02182 -0.09160 D42 -3.09156 0.00012 0.00391 0.01501 0.01890 -3.07266 D43 -2.86563 -0.00019 0.01384 0.01180 0.02567 -2.83996 D44 1.28343 0.00069 0.01851 0.01048 0.02896 1.31238 D45 -0.79171 0.00015 0.01958 0.01206 0.03165 -0.76007 D46 0.16449 -0.00056 0.00604 -0.01842 -0.01235 0.15214 D47 -1.96963 0.00032 0.01071 -0.01974 -0.00906 -1.97869 D48 2.23841 -0.00023 0.01178 -0.01816 -0.00637 2.23204 D49 -0.15481 -0.00017 -0.00099 0.00125 0.00026 -0.15456 D50 2.97986 0.00020 0.00430 0.00067 0.00498 2.98484 D51 1.96729 0.00007 -0.01119 0.00131 -0.00992 1.95737 D52 -1.18123 0.00045 -0.00590 0.00073 -0.00520 -1.18642 D53 -2.21550 -0.00042 -0.00256 -0.00186 -0.00439 -2.21989 D54 0.91917 -0.00004 0.00274 -0.00244 0.00033 0.91951 D55 -2.74849 -0.00088 -0.09421 -0.01201 -0.10623 -2.85473 D56 -0.64405 -0.00019 -0.09638 -0.00550 -0.10192 -0.74597 D57 1.44272 -0.00022 -0.09698 -0.01220 -0.10917 1.33355 D58 1.45392 -0.00107 -0.08462 -0.01313 -0.09773 1.35619 D59 -2.72482 -0.00038 -0.08679 -0.00662 -0.09342 -2.81824 D60 -0.63805 -0.00041 -0.08739 -0.01332 -0.10067 -0.73872 D61 -0.66564 -0.00052 -0.09604 -0.01046 -0.10649 -0.77214 D62 1.43880 0.00017 -0.09821 -0.00395 -0.10218 1.33662 D63 -2.75761 0.00014 -0.09880 -0.01065 -0.10944 -2.86705 D64 2.94850 -0.00030 -0.01613 0.00152 -0.01458 2.93393 D65 0.18577 -0.00031 0.01591 0.01226 0.02815 0.21392 D66 -0.20017 0.00009 -0.01068 0.00092 -0.00975 -0.20992 D67 -2.96290 0.00007 0.02135 0.01166 0.03298 -2.92992 D68 1.23416 0.00010 0.02082 0.02493 0.04574 1.27990 D69 -0.87705 0.00017 0.02296 0.02372 0.04668 -0.83037 D70 -2.91008 -0.00018 0.02210 0.02324 0.04535 -2.86473 D71 -1.57490 -0.00003 0.01222 0.00357 0.01575 -1.55915 D72 2.57385 -0.00004 0.01263 0.00321 0.01579 2.58964 D73 0.52193 0.00001 0.01212 0.00371 0.01579 0.53773 D74 1.18424 -0.00009 -0.02038 -0.00710 -0.02743 1.15681 D75 -0.95019 -0.00011 -0.01997 -0.00747 -0.02739 -0.97758 D76 -3.00210 -0.00006 -0.02048 -0.00696 -0.02739 -3.02950 D77 -2.99415 0.00003 0.01101 0.01748 0.02849 -2.96566 D78 0.15505 -0.00004 0.01170 0.01918 0.03088 0.18593 D79 -0.82871 -0.00000 0.01039 0.01746 0.02784 -0.80086 D80 2.32050 -0.00008 0.01107 0.01916 0.03023 2.35073 D81 1.18382 0.00002 0.01119 0.01758 0.02876 1.21259 D82 -1.95016 -0.00005 0.01188 0.01928 0.03115 -1.91900 D83 3.12600 0.00002 0.00015 -0.00208 -0.00192 3.12407 D84 -0.00795 -0.00005 0.00085 -0.00039 0.00046 -0.00750 Item Value Threshold Converged? Maximum Force 0.001253 0.002500 YES RMS Force 0.000320 0.001667 YES Maximum Displacement 0.386730 0.010000 NO RMS Displacement 0.052577 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461224 0.000000 3 C 2.400964 1.526673 0.000000 4 O 2.711493 2.425580 1.211796 0.000000 5 O 3.596671 2.412678 1.354058 2.245562 0.000000 6 C 2.450297 1.541267 2.593728 3.675234 2.855061 7 C 3.833148 2.603005 3.331738 4.537534 3.010521 8 C 4.914842 3.919374 4.765743 5.957800 4.407231 9 O 5.015269 4.318725 5.421495 6.556998 5.312173 10 N 6.108482 4.996848 5.570324 6.769344 4.907750 11 C 7.339419 6.331265 6.985366 8.179746 6.341131 12 C 8.503724 7.354515 7.798159 8.982431 6.941734 13 O 8.465662 7.202301 7.425869 8.573942 6.417725 14 C 7.610146 6.800805 7.450192 8.586208 6.889623 15 S 9.116542 8.424801 9.196096 10.327621 8.703756 16 N 9.728715 8.626818 9.135782 10.325235 8.301325 17 C 10.940804 9.770770 10.135161 11.300620 9.179304 18 C 11.594585 10.470359 10.727308 11.851869 9.727023 19 O 12.732899 11.583577 11.769610 12.873496 10.715837 20 O 10.907721 9.875534 10.133913 11.233800 9.189346 21 H 1.017799 2.039720 2.437848 2.282870 3.777104 22 H 1.016960 2.044238 3.273766 3.631277 4.405502 23 H 2.159029 1.110699 2.093860 2.918813 2.787812 24 H 4.253102 3.232282 1.873097 2.264740 0.976727 25 H 2.532382 2.137980 3.481191 4.446650 3.922331 26 H 2.783501 2.164837 2.765799 3.737293 2.915648 27 H 4.019226 2.761438 3.595303 4.752893 3.381656 28 H 4.327531 2.970702 3.175466 4.366200 2.426007 29 H 6.362142 5.114355 5.431299 6.609990 4.559353 30 H 7.488169 6.549057 7.390193 8.593039 6.880217 31 H 6.792282 6.129532 6.874722 7.973957 6.480628 32 H 7.966633 7.117682 7.562990 8.658490 6.877811 33 H 9.865543 8.871891 9.502615 10.696027 8.772020 34 H 11.742885 10.584808 11.024744 12.204726 10.103492 35 H 10.823980 9.568588 9.815293 10.958169 8.779603 36 H 11.560742 10.558257 10.743345 11.804766 9.777854 37 H 8.682603 8.105064 9.068732 10.197358 8.746229 6 7 8 9 10 6 C 0.000000 7 C 1.533500 0.000000 8 C 2.527896 1.527342 0.000000 9 O 2.899417 2.425036 1.229839 0.000000 10 N 3.664405 2.442752 1.363078 2.267987 0.000000 11 C 4.921433 3.812060 2.459896 2.790484 1.448006 12 C 6.058985 4.772252 3.687596 4.249784 2.397424 13 O 6.056728 4.689478 3.953801 4.795939 2.618141 14 C 5.286047 4.542580 3.156016 3.166471 2.465534 15 S 6.893258 6.209696 4.726451 4.403636 4.128906 16 N 7.292922 6.038535 4.837371 5.178948 3.643064 17 C 8.495552 7.187829 6.115032 6.568406 4.836612 18 C 9.151839 7.961734 6.890957 7.345960 5.585765 19 O 10.295309 9.088719 8.067478 8.550005 6.745744 20 O 8.499909 7.465233 6.356479 6.756946 5.114107 21 H 3.328595 4.615716 5.817638 5.994533 6.962507 22 H 2.777452 4.072040 4.993013 4.888150 6.283596 23 H 2.156901 2.690648 4.056932 4.481133 5.117863 24 H 3.798550 3.953891 5.312226 6.252953 5.693712 25 H 1.095176 2.134665 2.616661 2.492951 3.931746 26 H 1.095910 2.177634 2.873070 3.247378 3.812727 27 H 2.165112 1.100407 2.121911 2.842748 2.986393 28 H 2.185958 1.093134 2.173140 3.290166 2.529616 29 H 3.958107 2.611598 2.089905 3.185025 1.014450 30 H 5.167613 4.085748 2.660442 2.628348 2.083145 31 H 4.590004 4.122610 2.775904 2.550679 2.568757 32 H 5.644593 4.921087 3.729994 3.977287 2.864032 33 H 7.463286 6.328839 4.977778 5.082007 3.936462 34 H 9.312056 7.983882 6.864933 7.213843 5.655105 35 H 8.403549 7.017060 6.135360 6.762094 4.822362 36 H 9.189830 8.225218 7.157138 7.557659 5.936727 37 H 6.599600 6.021828 4.505188 3.868212 4.249074 11 12 13 14 15 11 C 0.000000 12 C 1.541926 0.000000 13 O 2.417461 1.228288 0.000000 14 C 1.552497 2.567944 3.456105 0.000000 15 S 2.871117 3.510691 4.635776 1.843544 0.000000 16 N 2.459511 1.361776 2.279615 3.103654 3.289594 17 C 3.809929 2.439450 2.789472 4.350643 4.407734 18 C 4.571091 3.331427 3.575536 4.657335 4.582376 19 O 5.770881 4.479216 4.578557 5.843288 5.669873 20 O 4.116798 3.207776 3.575853 3.808423 3.795378 21 H 8.244827 9.343658 9.219337 8.554333 10.098745 22 H 7.422410 8.664538 8.735872 7.723722 9.106917 23 H 6.449376 7.395557 7.214746 7.140311 8.727797 24 H 7.109283 7.588204 6.954324 7.631800 9.465202 25 H 4.987333 6.293572 6.489791 5.260829 6.677795 26 H 5.004077 6.134105 6.125510 5.086552 6.727277 27 H 4.261747 5.120808 5.016456 5.230049 6.783912 28 H 3.977197 4.646059 4.299467 4.736388 6.513067 29 H 2.089503 2.388868 2.103766 3.142333 4.825659 30 H 1.096983 2.181436 3.165026 2.161968 2.924124 31 H 2.156506 3.468960 4.244448 1.089787 2.413630 32 H 2.190502 2.695763 3.328162 1.093573 2.387998 33 H 2.548247 2.035650 3.150654 2.828811 2.495839 34 H 4.545771 3.291773 3.733188 5.108781 4.862989 35 H 4.074062 2.549015 2.407808 4.852449 5.239933 36 H 5.001432 4.148456 4.414912 4.526685 4.426410 37 H 3.121383 4.110917 5.279314 2.404325 1.350886 16 17 18 19 20 16 N 0.000000 17 C 1.446509 0.000000 18 C 2.520550 1.526746 0.000000 19 O 3.642369 2.411992 1.208615 0.000000 20 O 2.703806 2.406824 1.353139 2.257161 0.000000 21 H 10.598952 11.770670 12.422934 13.540845 11.753226 22 H 9.824824 11.097983 11.832580 12.996838 11.177842 23 H 8.645155 9.772925 10.610361 11.715172 10.144403 24 H 8.949086 9.728528 10.203786 11.133217 9.675423 25 H 7.420201 8.720544 9.422677 10.601484 8.754615 26 H 7.367647 8.532990 9.013081 10.139298 8.231229 27 H 6.330052 7.462597 8.402633 9.513963 8.056606 28 H 5.987289 6.980802 7.669543 8.736479 7.197411 29 H 3.745080 4.710873 5.434732 6.523314 5.063789 30 H 2.711042 4.141113 5.100624 6.283380 4.794691 31 H 4.134708 5.420658 5.733921 6.913251 4.827734 32 H 3.260210 4.244828 4.239673 5.368725 3.204143 33 H 1.016412 2.122490 2.900028 4.005711 2.861341 34 H 2.097681 1.093756 2.125384 2.639157 3.186226 35 H 2.065387 1.093688 2.123933 2.772211 3.033793 36 H 3.673851 3.230106 1.874617 2.290105 0.976460 37 H 3.992009 5.267551 5.708289 6.813369 5.058355 21 22 23 24 25 21 H 0.000000 22 H 1.648103 0.000000 23 H 2.539408 2.371231 0.000000 24 H 4.245416 5.130769 3.586550 0.000000 25 H 3.528825 2.471285 2.588186 4.860480 0.000000 26 H 3.614182 3.305906 3.053199 3.741348 1.751851 27 H 4.717286 4.096195 2.388533 4.302017 2.548702 28 H 4.974549 4.763672 3.109595 3.259935 3.055254 29 H 7.124876 6.652345 5.194291 5.239464 4.455873 30 H 8.419552 7.423004 6.549854 7.714304 5.037683 31 H 7.758924 6.879433 6.561201 7.265920 4.453415 32 H 8.863816 8.207095 7.541685 7.516892 5.788229 33 H 10.783292 9.894867 8.934590 9.473983 7.455655 34 H 12.587028 11.833386 10.521606 10.679533 9.463781 35 H 11.594449 11.032491 9.512024 9.264235 8.740205 36 H 12.391766 11.874955 10.888712 10.207255 9.471824 37 H 9.689934 8.530271 8.343494 9.588900 6.187365 26 27 28 29 30 26 H 0.000000 27 H 3.076782 0.000000 28 H 2.499618 1.759527 0.000000 29 H 4.082899 3.103140 2.275511 0.000000 30 H 5.418742 4.323604 4.476075 2.843770 0.000000 31 H 4.329123 4.892032 4.471856 3.390811 2.577766 32 H 5.283374 5.715225 4.891732 3.250136 3.062571 33 H 7.512083 6.655783 6.420907 4.269042 2.579849 34 H 9.416850 8.165514 7.852177 5.600672 4.652897 35 H 8.484539 7.227294 6.685329 4.483393 4.487138 36 H 8.833846 8.875321 7.908483 5.854960 5.714301 37 H 6.570711 6.478860 6.539130 5.118504 2.745289 31 32 33 34 35 31 H 0.000000 32 H 1.776597 0.000000 33 H 3.836413 3.158013 0.000000 34 H 6.167628 5.133265 2.480230 0.000000 35 H 5.873561 4.689449 2.975948 1.766006 0.000000 36 H 5.478740 3.795920 3.779227 3.907065 3.788031 37 H 2.536092 3.300150 3.173886 5.602194 6.049207 36 37 36 H 0.000000 37 H 5.746169 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.084035 1.100393 0.174618 2 6 0 -5.099706 0.109152 -0.254000 3 6 0 -5.471324 -1.207742 0.423068 4 8 0 -6.587127 -1.488837 0.803091 5 8 0 -4.440093 -2.080402 0.515270 6 6 0 -3.682094 0.632478 0.049338 7 6 0 -2.539719 -0.078417 -0.686343 8 6 0 -1.248947 0.736031 -0.628400 9 8 0 -1.228265 1.960735 -0.738747 10 7 0 -0.108408 0.007411 -0.466338 11 6 0 1.205679 0.612774 -0.524930 12 6 0 2.210141 -0.536867 -0.741539 13 8 0 1.856395 -1.710938 -0.670026 14 6 0 1.496029 1.406830 0.777152 15 16 0 2.894010 2.603857 0.670242 16 7 0 3.489362 -0.158087 -1.014587 17 6 0 4.565392 -1.124311 -0.983651 18 6 0 5.255328 -1.311422 0.365397 19 8 0 6.274884 -1.944826 0.507021 20 8 0 4.604288 -0.707754 1.386532 21 1 0 -7.007080 0.672255 0.199095 22 1 0 -6.109170 1.871265 -0.488203 23 1 0 -5.149636 -0.123289 -1.338956 24 1 0 -4.810581 -2.888601 0.919680 25 1 0 -3.656686 1.686680 -0.246336 26 1 0 -3.515962 0.615165 1.132444 27 1 0 -2.797660 -0.182517 -1.751015 28 1 0 -2.381926 -1.089379 -0.301635 29 1 0 -0.111740 -1.006496 -0.433301 30 1 0 1.240469 1.314180 -1.367658 31 1 0 0.597113 1.962716 1.042813 32 1 0 1.745984 0.725148 1.594914 33 1 0 3.722432 0.820069 -0.866323 34 1 0 5.339543 -0.860653 -1.709927 35 1 0 4.155360 -2.095942 -1.273411 36 1 0 5.121303 -0.906165 2.190772 37 1 0 2.250308 3.520982 -0.084358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6163556 0.0997509 0.0909439 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1691.5184632868 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13437540 A.U. after 11 cycles Convg = 0.7983D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000972208 RMS 0.000182867 Step number 41 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.06D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00088 0.00249 0.00289 0.00400 0.00489 Eigenvalues --- 0.00583 0.00764 0.00897 0.01085 0.01333 Eigenvalues --- 0.01568 0.01837 0.02126 0.02426 0.03002 Eigenvalues --- 0.03251 0.03464 0.03551 0.03968 0.03977 Eigenvalues --- 0.04196 0.04257 0.04322 0.04455 0.04724 Eigenvalues --- 0.04894 0.04968 0.05267 0.05480 0.05616 Eigenvalues --- 0.05688 0.05869 0.06088 0.07012 0.07337 Eigenvalues --- 0.07538 0.08901 0.09626 0.10785 0.11967 Eigenvalues --- 0.12753 0.12927 0.13886 0.14197 0.15067 Eigenvalues --- 0.16002 0.16017 0.16111 0.16268 0.16479 Eigenvalues --- 0.16992 0.18489 0.18914 0.19777 0.20286 Eigenvalues --- 0.21832 0.22180 0.22603 0.22837 0.23703 Eigenvalues --- 0.24262 0.24971 0.25142 0.25390 0.25616 Eigenvalues --- 0.25822 0.26575 0.27353 0.27588 0.28204 Eigenvalues --- 0.30452 0.31261 0.33808 0.34178 0.34210 Eigenvalues --- 0.34273 0.34313 0.34319 0.34373 0.34615 Eigenvalues --- 0.34624 0.34950 0.35256 0.36338 0.38146 Eigenvalues --- 0.38780 0.39472 0.40638 0.42891 0.43924 Eigenvalues --- 0.44004 0.46145 0.48872 0.59975 0.61244 Eigenvalues --- 0.63849 0.64505 0.68676 0.74639 0.76679 Eigenvalues --- 0.92167 0.92586 0.93823 0.94080 1.00369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.60486 0.20713 -0.15874 -0.12842 0.00835 DIIS coeff's: 0.05852 0.15803 -0.47271 0.25995 -0.03946 DIIS coeff's: 0.19573 -0.25657 0.21175 0.35158 Cosine: 0.587 > 0.500 Length: 12.608 GDIIS step was calculated using 14 of the last 41 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.05148546 RMS(Int)= 0.00195235 Iteration 2 RMS(Cart)= 0.00244731 RMS(Int)= 0.00005417 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00005410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76131 0.00001 -0.00042 0.00002 -0.00039 2.76092 R2 1.92336 -0.00005 -0.00011 -0.00001 -0.00012 1.92324 R3 1.92178 0.00001 -0.00010 0.00001 -0.00008 1.92169 R4 2.88499 -0.00001 -0.00036 0.00011 -0.00025 2.88474 R5 2.91257 -0.00006 0.00048 0.00011 0.00059 2.91316 R6 2.09892 -0.00002 -0.00010 -0.00001 -0.00011 2.09881 R7 2.28996 -0.00009 -0.00013 -0.00001 -0.00014 2.28983 R8 2.55880 0.00029 0.00044 0.00004 0.00048 2.55928 R9 1.84575 -0.00027 -0.00023 0.00002 -0.00021 1.84554 R10 2.89789 0.00008 -0.00007 0.00008 0.00001 2.89790 R11 2.06958 -0.00000 -0.00009 0.00000 -0.00008 2.06950 R12 2.07097 0.00001 -0.00001 0.00001 -0.00000 2.07097 R13 2.88626 -0.00027 -0.00058 0.00004 -0.00055 2.88571 R14 2.07947 -0.00001 0.00004 -0.00003 0.00001 2.07948 R15 2.06572 -0.00002 0.00009 -0.00008 0.00001 2.06574 R16 2.32406 0.00023 0.00055 -0.00003 0.00053 2.32458 R17 2.57584 -0.00053 -0.00053 -0.00009 -0.00062 2.57522 R18 2.73634 -0.00059 -0.00014 -0.00011 -0.00025 2.73609 R19 1.91703 0.00004 -0.00007 0.00007 -0.00000 1.91703 R20 2.91382 -0.00040 -0.00161 0.00003 -0.00158 2.91224 R21 2.93379 0.00049 0.00323 -0.00016 0.00307 2.93687 R22 2.07300 -0.00003 -0.00024 0.00007 -0.00018 2.07282 R23 2.32113 -0.00003 -0.00046 0.00001 -0.00044 2.32068 R24 2.57338 0.00003 0.00055 0.00006 0.00061 2.57399 R25 3.48379 0.00036 -0.00108 0.00002 -0.00106 3.48273 R26 2.05940 0.00008 0.00051 0.00003 0.00054 2.05994 R27 2.06655 -0.00014 0.00005 -0.00004 0.00001 2.06656 R28 2.55280 -0.00005 0.00019 0.00006 0.00025 2.55305 R29 2.73351 -0.00016 -0.00038 0.00001 -0.00037 2.73314 R30 1.92074 -0.00012 -0.00102 -0.00001 -0.00103 1.91971 R31 2.88513 -0.00013 -0.00043 0.00002 -0.00041 2.88472 R32 2.06690 0.00004 0.00028 0.00002 0.00030 2.06720 R33 2.06677 -0.00001 0.00003 -0.00001 0.00002 2.06679 R34 2.28395 -0.00002 -0.00018 -0.00001 -0.00019 2.28377 R35 2.55706 0.00005 0.00030 0.00003 0.00033 2.55739 R36 1.84524 -0.00028 -0.00019 0.00002 -0.00017 1.84507 A1 1.90988 0.00005 0.00070 0.00004 0.00074 1.91062 A2 1.91737 0.00007 0.00046 0.00002 0.00048 1.91785 A3 1.88822 -0.00001 0.00056 -0.00001 0.00056 1.88877 A4 1.86616 0.00013 0.00088 -0.00012 0.00076 1.86692 A5 1.90872 0.00002 -0.00015 -0.00010 -0.00025 1.90846 A6 1.98036 0.00000 0.00046 -0.00005 0.00041 1.98077 A7 2.01472 -0.00015 -0.00153 0.00036 -0.00117 2.01356 A8 1.81497 0.00004 0.00059 -0.00002 0.00058 1.81555 A9 1.88037 -0.00005 -0.00025 -0.00005 -0.00030 1.88007 A10 2.16918 0.00022 0.00104 -0.00006 0.00098 2.17016 A11 1.98312 -0.00012 -0.00095 0.00016 -0.00078 1.98233 A12 2.12988 -0.00010 -0.00007 -0.00010 -0.00017 2.12970 A13 1.84688 -0.00002 -0.00007 -0.00004 -0.00012 1.84676 A14 2.01901 -0.00008 -0.00019 0.00006 -0.00014 2.01888 A15 1.87030 0.00002 -0.00008 0.00003 -0.00004 1.87025 A16 1.90559 0.00003 -0.00001 0.00005 0.00004 1.90563 A17 1.87489 0.00002 0.00054 -0.00011 0.00043 1.87533 A18 1.93251 0.00002 0.00004 -0.00007 -0.00002 1.93249 A19 1.85304 -0.00001 -0.00032 0.00004 -0.00028 1.85276 A20 1.94353 -0.00009 0.00045 -0.00019 0.00026 1.94379 A21 1.91070 -0.00002 0.00015 -0.00017 -0.00002 1.91068 A22 1.94704 -0.00003 -0.00010 -0.00018 -0.00028 1.94676 A23 1.86006 -0.00001 0.00019 0.00010 0.00030 1.86036 A24 1.93673 0.00012 -0.00045 0.00025 -0.00021 1.93652 A25 1.86173 0.00004 -0.00026 0.00022 -0.00004 1.86169 A26 2.14341 -0.00004 -0.00069 0.00005 -0.00064 2.14277 A27 2.01153 0.00053 0.00037 0.00012 0.00048 2.01201 A28 2.12811 -0.00049 0.00033 -0.00016 0.00017 2.12827 A29 2.13066 -0.00097 -0.00027 -0.00008 -0.00028 2.13037 A30 2.13575 0.00032 -0.00116 -0.00004 -0.00113 2.13462 A31 2.00660 0.00062 0.00087 -0.00009 0.00085 2.00745 A32 1.85997 -0.00006 0.00094 0.00001 0.00091 1.86088 A33 1.92796 -0.00042 0.00581 -0.00027 0.00554 1.93349 A34 1.90411 0.00003 -0.00057 0.00011 -0.00043 1.90368 A35 1.95771 0.00059 -0.00294 0.00014 -0.00274 1.95497 A36 1.92639 -0.00021 -0.00334 -0.00015 -0.00345 1.92294 A37 1.88741 0.00006 -0.00003 0.00014 0.00020 1.88761 A38 2.11400 -0.00015 0.00223 0.00009 0.00235 2.11635 A39 2.01831 0.00003 -0.00273 -0.00004 -0.00274 2.01556 A40 2.15087 0.00013 0.00042 -0.00005 0.00039 2.15127 A41 2.01007 0.00039 -0.00206 0.00018 -0.00187 2.00820 A42 1.88713 -0.00023 0.00077 -0.00007 0.00071 1.88783 A43 1.92953 0.00008 0.00133 -0.00003 0.00132 1.93085 A44 1.88434 -0.00006 0.00461 0.00008 0.00468 1.88902 A45 1.84917 -0.00018 -0.00175 -0.00011 -0.00186 1.84731 A46 1.90097 -0.00002 -0.00301 -0.00006 -0.00308 1.89789 A47 1.68291 -0.00054 -0.00392 -0.00046 -0.00438 1.67853 A48 2.10447 -0.00001 0.00235 0.00009 0.00283 2.10730 A49 2.04187 -0.00006 0.00258 -0.00005 0.00292 2.04479 A50 2.05910 0.00013 0.00049 0.00026 0.00115 2.06026 A51 2.02297 0.00005 -0.00038 0.00008 -0.00030 2.02267 A52 1.92975 -0.00003 0.00108 0.00001 0.00109 1.93084 A53 1.88480 -0.00002 -0.00118 -0.00009 -0.00127 1.88353 A54 1.87175 0.00000 0.00002 0.00006 0.00008 1.87183 A55 1.86988 -0.00002 0.00084 -0.00003 0.00081 1.87069 A56 1.87925 0.00001 -0.00039 -0.00004 -0.00044 1.87882 A57 2.15194 0.00011 0.00039 -0.00004 0.00035 2.15229 A58 1.97655 -0.00007 -0.00043 0.00001 -0.00042 1.97613 A59 2.15465 -0.00004 0.00004 0.00003 0.00007 2.15472 A60 1.85058 -0.00001 0.00027 -0.00001 0.00026 1.85084 D1 -0.69822 -0.00003 0.00374 -0.00005 0.00369 -0.69453 D2 -2.89113 0.00006 0.00514 -0.00036 0.00479 -2.88635 D3 1.29236 0.00010 0.00526 -0.00018 0.00507 1.29744 D4 -2.76883 -0.00010 0.00235 -0.00008 0.00228 -2.76656 D5 1.32144 -0.00001 0.00375 -0.00038 0.00337 1.32481 D6 -0.77825 0.00004 0.00387 -0.00021 0.00366 -0.77459 D7 0.42889 -0.00004 -0.01280 0.00049 -0.01231 0.41657 D8 -2.76038 -0.00002 -0.01231 0.00049 -0.01182 -2.77219 D9 2.55643 -0.00001 -0.01334 0.00051 -0.01283 2.54360 D10 -0.63283 0.00000 -0.01284 0.00051 -0.01233 -0.64517 D11 -1.67102 -0.00012 -0.01406 0.00062 -0.01343 -1.68445 D12 1.42290 -0.00011 -0.01356 0.00062 -0.01293 1.40997 D13 -2.84587 0.00003 0.00037 -0.00064 -0.00028 -2.84615 D14 -0.75584 0.00002 0.00089 -0.00072 0.00016 -0.75568 D15 1.24405 0.00004 0.00047 -0.00064 -0.00017 1.24388 D16 1.33276 -0.00006 0.00038 -0.00066 -0.00028 1.33248 D17 -2.86040 -0.00006 0.00090 -0.00074 0.00016 -2.86024 D18 -0.86050 -0.00005 0.00048 -0.00065 -0.00017 -0.86067 D19 -0.68606 0.00001 0.00069 -0.00081 -0.00012 -0.68618 D20 1.40397 0.00001 0.00120 -0.00089 0.00032 1.40429 D21 -2.87932 0.00002 0.00079 -0.00080 -0.00001 -2.87933 D22 -3.09350 -0.00002 -0.00086 0.00002 -0.00084 -3.09434 D23 0.00163 0.00001 -0.00034 0.00002 -0.00032 0.00131 D24 2.86755 -0.00005 0.00370 -0.00108 0.00262 2.87017 D25 0.81522 0.00002 0.00308 -0.00097 0.00210 0.81733 D26 -1.24129 0.00001 0.00337 -0.00103 0.00234 -1.23896 D27 0.78003 -0.00004 0.00352 -0.00108 0.00244 0.78248 D28 -1.27230 0.00003 0.00290 -0.00097 0.00193 -1.27037 D29 2.95438 0.00002 0.00319 -0.00103 0.00216 2.95654 D30 -1.23620 -0.00006 0.00357 -0.00102 0.00254 -1.23365 D31 2.99466 0.00002 0.00294 -0.00092 0.00203 2.99669 D32 0.93815 0.00000 0.00324 -0.00098 0.00226 0.94041 D33 -0.69067 0.00005 0.00639 -0.00328 0.00311 -0.68756 D34 2.46872 -0.00005 0.00557 -0.00321 0.00236 2.47108 D35 1.39206 -0.00003 0.00696 -0.00354 0.00342 1.39548 D36 -1.73174 -0.00012 0.00614 -0.00347 0.00267 -1.72907 D37 -2.87079 0.00007 0.00653 -0.00309 0.00343 -2.86736 D38 0.28859 -0.00003 0.00571 -0.00302 0.00269 0.29128 D39 3.03237 -0.00006 -0.00245 -0.00095 -0.00341 3.02896 D40 0.05131 0.00015 0.00016 0.00070 0.00086 0.05218 D41 -0.09160 -0.00015 -0.00326 -0.00088 -0.00415 -0.09575 D42 -3.07266 0.00005 -0.00064 0.00077 0.00013 -3.07253 D43 -2.83996 0.00034 0.00461 0.00085 0.00543 -2.83453 D44 1.31238 -0.00010 0.00411 0.00082 0.00495 1.31733 D45 -0.76007 0.00006 0.00089 0.00074 0.00163 -0.75844 D46 0.15214 0.00013 0.00199 -0.00068 0.00128 0.15343 D47 -1.97869 -0.00030 0.00149 -0.00071 0.00080 -1.97790 D48 2.23204 -0.00014 -0.00173 -0.00079 -0.00252 2.22952 D49 -0.15456 0.00009 -0.01007 -0.00019 -0.01027 -0.16482 D50 2.98484 -0.00006 -0.01126 0.00026 -0.01101 2.97383 D51 1.95737 -0.00012 -0.00409 -0.00042 -0.00448 1.95289 D52 -1.18642 -0.00027 -0.00528 0.00002 -0.00522 -1.19164 D53 -2.21989 0.00020 -0.00815 -0.00025 -0.00843 -2.22832 D54 0.91951 0.00005 -0.00935 0.00020 -0.00917 0.91034 D55 -2.85473 0.00024 0.11139 -0.00043 0.11099 -2.74373 D56 -0.74597 0.00026 0.11653 -0.00026 0.11630 -0.62967 D57 1.33355 0.00014 0.11412 -0.00039 0.11375 1.44730 D58 1.35619 0.00021 0.10830 -0.00036 0.10792 1.46412 D59 -2.81824 0.00023 0.11343 -0.00019 0.11323 -2.70501 D60 -0.73872 0.00011 0.11102 -0.00032 0.11068 -0.62804 D61 -0.77214 0.00007 0.11423 -0.00036 0.11385 -0.65828 D62 1.33662 0.00009 0.11937 -0.00019 0.11916 1.45578 D63 -2.86705 -0.00003 0.11695 -0.00033 0.11661 -2.75044 D64 2.93393 0.00020 0.00414 0.00023 0.00431 2.93824 D65 0.21392 0.00001 -0.01365 -0.00059 -0.01418 0.19974 D66 -0.20992 0.00005 0.00293 0.00068 0.00356 -0.20636 D67 -2.92992 -0.00014 -0.01486 -0.00013 -0.01494 -2.94486 D68 1.27990 0.00009 -0.03825 0.00192 -0.03631 1.24359 D69 -0.83037 0.00016 -0.04130 0.00183 -0.03946 -0.86983 D70 -2.86473 0.00031 -0.03909 0.00192 -0.03720 -2.90193 D71 -1.55915 -0.00009 -0.02352 -0.00079 -0.02431 -1.58346 D72 2.58964 -0.00011 -0.02415 -0.00094 -0.02508 2.56456 D73 0.53773 -0.00010 -0.02357 -0.00085 -0.02441 0.51331 D74 1.15681 0.00005 -0.00519 -0.00004 -0.00524 1.15157 D75 -0.97758 0.00004 -0.00581 -0.00019 -0.00601 -0.98359 D76 -3.02950 0.00005 -0.00524 -0.00009 -0.00534 -3.03484 D77 -2.96566 -0.00001 -0.00608 -0.00084 -0.00692 -2.97259 D78 0.18593 -0.00005 -0.00720 -0.00077 -0.00797 0.17797 D79 -0.80086 -0.00001 -0.00491 -0.00072 -0.00563 -0.80650 D80 2.35073 -0.00005 -0.00603 -0.00065 -0.00668 2.34405 D81 1.21259 -0.00001 -0.00494 -0.00076 -0.00570 1.20689 D82 -1.91900 -0.00005 -0.00606 -0.00068 -0.00675 -1.92575 D83 3.12407 0.00003 0.00037 0.00006 0.00043 3.12451 D84 -0.00750 -0.00002 -0.00075 0.00013 -0.00062 -0.00811 Item Value Threshold Converged? Maximum Force 0.000972 0.002500 YES RMS Force 0.000183 0.001667 YES Maximum Displacement 0.336505 0.010000 NO RMS Displacement 0.051604 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461016 0.000000 3 C 2.401369 1.526540 0.000000 4 O 2.710625 2.426011 1.211723 0.000000 5 O 3.598855 2.412156 1.354313 2.245619 0.000000 6 C 2.450168 1.541579 2.592924 3.672192 2.857303 7 C 3.832998 2.603163 3.330495 4.536189 3.008195 8 C 4.915343 3.919852 4.763758 5.954430 4.405323 9 O 5.015224 4.318996 5.419222 6.552991 5.310617 10 N 6.109024 4.997113 5.568079 6.765296 4.905721 11 C 7.340268 6.331554 6.983292 8.175541 6.339725 12 C 8.504216 7.354367 7.796808 8.979610 6.940768 13 O 8.471048 7.207372 7.429248 8.576007 6.420524 14 C 7.624368 6.813479 7.459262 8.591126 6.900823 15 S 9.027581 8.351619 9.143903 10.270399 8.677795 16 N 9.725964 8.623419 9.133018 10.321365 8.300031 17 C 10.943856 9.773197 10.139983 11.304892 9.186173 18 C 11.627019 10.502951 10.766760 11.890987 9.771927 19 O 12.766053 11.616165 11.809944 12.914189 10.761492 20 O 10.964584 9.933944 10.202174 11.301293 9.266007 21 H 1.017737 2.040000 2.437803 2.282631 3.777689 22 H 1.016915 2.044349 3.273831 3.631329 4.406062 23 H 2.159085 1.110641 2.094160 2.924579 2.781531 24 H 4.254863 3.231787 1.873158 2.264644 0.976616 25 H 2.532147 2.138186 3.480571 4.444130 3.924080 26 H 2.783329 2.165138 2.764813 3.730336 2.923088 27 H 4.019442 2.762270 3.595792 4.756280 3.376696 28 H 4.326327 2.969516 3.172483 4.362652 2.422100 29 H 6.361834 5.113575 5.428411 6.605704 4.556130 30 H 7.486616 6.547234 7.386504 8.588251 6.876244 31 H 6.777783 6.104379 6.822878 7.915044 6.418484 32 H 8.088405 7.234123 7.680552 8.774054 6.994171 33 H 9.861331 8.866705 9.499580 10.691805 8.771888 34 H 11.731832 10.571979 11.014565 12.194484 10.094944 35 H 10.821510 9.565835 9.812502 10.954808 8.776776 36 H 11.631688 10.630440 10.828228 11.889724 9.872447 37 H 8.481436 7.920700 8.902431 10.023698 8.608704 6 7 8 9 10 6 C 0.000000 7 C 1.533504 0.000000 8 C 2.527886 1.527054 0.000000 9 O 2.897962 2.424595 1.230117 0.000000 10 N 3.665039 2.442603 1.362748 2.268037 0.000000 11 C 4.922089 3.811425 2.459303 2.790238 1.447877 12 C 6.059911 4.771236 3.686286 4.248386 2.397453 13 O 6.062624 4.694197 3.957294 4.799069 2.621894 14 C 5.299022 4.552344 3.164861 3.174720 2.471511 15 S 6.819575 6.153468 4.662413 4.298576 4.111002 16 N 7.291012 6.033987 4.832428 5.172669 3.641247 17 C 8.499499 7.188373 6.113889 6.564488 4.838894 18 C 9.183074 7.988322 6.909090 7.355111 5.607313 19 O 10.326585 9.114056 8.084322 8.558491 6.765337 20 O 8.554338 7.515052 6.392052 6.777539 5.153445 21 H 3.328326 4.616022 5.818297 5.995058 6.962756 22 H 2.779205 4.073497 4.996426 4.891986 6.286670 23 H 2.156905 2.690513 4.057701 4.482964 5.117586 24 H 3.799249 3.951213 5.308923 6.249891 5.689949 25 H 1.095131 2.134962 2.618185 2.493169 3.933601 26 H 1.095910 2.177621 2.871908 3.243244 3.813359 27 H 2.165108 1.100414 2.121893 2.843785 2.985330 28 H 2.185767 1.093141 2.172743 3.289537 2.529894 29 H 3.958498 2.610641 2.088972 3.184678 1.014449 30 H 5.165836 4.083286 2.658879 2.627798 2.082654 31 H 4.566607 4.095628 2.768741 2.589609 2.536866 32 H 5.760324 5.018302 3.811571 4.048021 2.925130 33 H 7.460182 6.321911 4.970521 5.071939 3.934170 34 H 9.303428 7.970267 6.853393 7.201686 5.648593 35 H 8.401772 7.013625 6.130923 6.757128 4.819224 36 H 9.256191 8.285083 7.199254 7.582865 5.981204 37 H 6.419208 5.868129 4.357231 3.678291 4.165198 11 12 13 14 15 11 C 0.000000 12 C 1.541091 0.000000 13 O 2.418085 1.228053 0.000000 14 C 1.554124 2.566235 3.453700 0.000000 15 S 2.870257 3.578056 4.707494 1.842982 0.000000 16 N 2.456940 1.362098 2.279941 3.101352 3.387242 17 C 3.809206 2.441520 2.792964 4.349437 4.532994 18 C 4.579767 3.344886 3.598748 4.661317 4.729428 19 O 5.778402 4.489719 4.596889 5.848107 5.825379 20 O 4.133846 3.231652 3.617135 3.814570 3.932948 21 H 8.245372 9.343844 9.224376 8.567440 10.013126 22 H 7.425911 8.666431 8.742669 7.741318 9.006286 23 H 6.448727 7.392998 7.218058 7.151663 8.651573 24 H 7.106043 7.586045 6.955571 7.639666 9.447469 25 H 4.989199 6.294725 6.495879 5.275814 6.581580 26 H 5.005198 6.137396 6.132788 5.099741 6.664626 27 H 4.259415 5.116273 5.018899 5.237752 6.719073 28 H 3.977393 4.647144 4.305769 4.745517 6.485373 29 H 2.089926 2.390477 2.109475 3.148122 4.837439 30 H 1.096890 2.178120 3.165387 2.163479 2.878243 31 H 2.158669 3.450325 4.199593 1.090075 2.417018 32 H 2.192897 2.656627 3.310103 1.093577 2.385984 33 H 2.545924 2.037267 3.152524 2.833945 2.599129 34 H 4.541780 3.289092 3.727883 5.112527 4.992610 35 H 4.069180 2.544890 2.402156 4.842341 5.350420 36 H 5.020055 4.172323 4.457948 4.534381 4.565687 37 H 3.094321 4.156497 5.310780 2.399432 1.351018 16 17 18 19 20 16 N 0.000000 17 C 1.446314 0.000000 18 C 2.519964 1.526527 0.000000 19 O 3.642305 2.411936 1.208517 0.000000 20 O 2.701800 2.406449 1.353312 2.257275 0.000000 21 H 10.596116 11.773859 12.456920 13.575675 11.812803 22 H 9.822207 11.099684 11.860928 13.025232 11.228943 23 H 8.637704 9.769801 10.636157 11.739803 10.196145 24 H 8.947585 9.736113 10.251287 11.182281 9.755527 25 H 7.417275 8.722118 9.447580 10.626301 8.799372 26 H 7.370238 8.543100 9.052201 10.179716 8.293810 27 H 6.319654 7.455663 8.420386 9.529507 8.097409 28 H 5.986713 6.986793 7.705617 8.771478 7.259800 29 H 3.746105 4.717353 5.466323 6.552222 5.118246 30 H 2.701103 4.131426 5.094383 6.276473 4.791941 31 H 4.140135 5.415129 5.721152 6.899311 4.809233 32 H 3.182127 4.162282 4.159559 5.290263 3.131700 33 H 1.015866 2.122583 2.897942 4.006215 2.852784 34 H 2.098403 1.093915 2.125371 2.640967 3.184195 35 H 2.064301 1.093697 2.124355 2.770887 3.036722 36 H 3.672024 3.229844 1.874883 2.290524 0.976371 37 H 4.100601 5.401639 5.858602 6.978068 5.189025 21 22 23 24 25 21 H 0.000000 22 H 1.648349 0.000000 23 H 2.541908 2.370721 0.000000 24 H 4.245791 5.131145 3.582483 0.000000 25 H 3.528953 2.473613 2.588258 4.861100 0.000000 26 H 3.612479 3.307861 3.053235 3.745335 1.751631 27 H 4.719297 4.097068 2.389240 4.298503 2.548244 28 H 4.973045 4.763806 3.107697 3.255490 3.055469 29 H 7.124049 6.653817 5.192021 5.234774 4.457078 30 H 8.418332 7.424029 6.547400 7.709159 5.036844 31 H 7.737974 6.886596 6.546014 7.192122 4.458833 32 H 8.985852 8.325377 7.646851 7.629524 5.898841 33 H 10.779002 9.889659 8.923514 9.474246 7.450497 34 H 12.575370 11.820239 10.500409 10.672114 9.453328 35 H 11.591966 11.030488 9.506439 9.261107 8.737823 36 H 12.466411 11.938497 10.953081 10.307006 9.526675 37 H 9.490266 8.320949 8.159400 9.458316 5.986636 26 27 28 29 30 26 H 0.000000 27 H 3.076871 0.000000 28 H 2.500117 1.759510 0.000000 29 H 4.084621 3.100266 2.275415 0.000000 30 H 5.417247 4.319452 4.474777 2.843077 0.000000 31 H 4.285522 4.881622 4.419683 3.338732 2.628624 32 H 5.410365 5.797254 4.990598 3.309824 3.051200 33 H 7.515859 6.640400 6.419487 4.270375 2.562879 34 H 9.417459 8.140791 7.844040 5.595949 4.637855 35 H 8.485700 7.220205 6.684852 4.482410 4.480568 36 H 8.909932 8.925317 7.982682 5.916162 5.712252 37 H 6.401252 6.320363 6.413940 5.059615 2.693498 31 32 33 34 35 31 H 0.000000 32 H 1.774877 0.000000 33 H 3.870746 3.079468 0.000000 34 H 6.181591 5.051437 2.483519 0.000000 35 H 5.845573 4.610414 2.975187 1.765861 0.000000 36 H 5.456250 3.733270 3.771685 3.905677 3.790578 37 H 2.551062 3.299352 3.313351 5.759083 6.156113 36 37 36 H 0.000000 37 H 5.881388 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.080556 1.095517 0.149450 2 6 0 -5.095529 0.098982 -0.264326 3 6 0 -5.471344 -1.211095 0.423267 4 8 0 -6.586199 -1.483836 0.811833 5 8 0 -4.444028 -2.088775 0.515262 6 6 0 -3.678707 0.623251 0.042633 7 6 0 -2.533127 -0.096269 -0.679566 8 6 0 -1.240574 0.714592 -0.618706 9 8 0 -1.216530 1.938960 -0.735040 10 7 0 -0.103040 -0.015689 -0.446114 11 6 0 1.212707 0.585740 -0.504753 12 6 0 2.214802 -0.565908 -0.715640 13 8 0 1.863737 -1.739646 -0.630744 14 6 0 1.511006 1.387113 0.792984 15 16 0 2.790269 2.702653 0.621458 16 7 0 3.491616 -0.186874 -1.000932 17 6 0 4.571760 -1.148315 -0.973651 18 6 0 5.294868 -1.300745 0.362075 19 8 0 6.316313 -1.932670 0.495620 20 8 0 4.671079 -0.666649 1.382008 21 1 0 -7.004007 0.668594 0.177098 22 1 0 -6.103216 1.858975 -0.521918 23 1 0 -5.139030 -0.143362 -1.347332 24 1 0 -4.816366 -2.891994 0.927552 25 1 0 -3.650173 1.674667 -0.262364 26 1 0 -3.519004 0.615809 1.126818 27 1 0 -2.784030 -0.208072 -1.745145 28 1 0 -2.380956 -1.104619 -0.285826 29 1 0 -0.110087 -1.029410 -0.408328 30 1 0 1.251557 1.281003 -1.352260 31 1 0 0.583647 1.854336 1.124603 32 1 0 1.871093 0.721661 1.582554 33 1 0 3.722583 0.794603 -0.877078 34 1 0 5.327221 -0.900669 -1.725050 35 1 0 4.157333 -2.127380 -1.230273 36 1 0 5.207391 -0.844039 2.178377 37 1 0 2.035443 3.543629 -0.118979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6089667 0.0997518 0.0906296 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1688.9639913785 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13417636 A.U. after 12 cycles Convg = 0.4689D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002607471 RMS 0.000506359 Step number 42 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.11D+00 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00103 0.00246 0.00281 0.00359 0.00485 Eigenvalues --- 0.00549 0.00765 0.00893 0.01075 0.01320 Eigenvalues --- 0.01566 0.01846 0.02114 0.02537 0.03007 Eigenvalues --- 0.03255 0.03469 0.03566 0.03970 0.03977 Eigenvalues --- 0.04219 0.04252 0.04320 0.04444 0.04724 Eigenvalues --- 0.04847 0.04967 0.05219 0.05482 0.05611 Eigenvalues --- 0.05723 0.05904 0.06098 0.07010 0.07329 Eigenvalues --- 0.07539 0.08904 0.09617 0.10794 0.12207 Eigenvalues --- 0.12754 0.12935 0.13884 0.14201 0.15140 Eigenvalues --- 0.15993 0.16020 0.16110 0.16264 0.16503 Eigenvalues --- 0.17135 0.18558 0.18931 0.19835 0.20138 Eigenvalues --- 0.21822 0.22192 0.22535 0.22855 0.23648 Eigenvalues --- 0.24241 0.24962 0.25124 0.25431 0.25516 Eigenvalues --- 0.25851 0.26144 0.27382 0.27578 0.28156 Eigenvalues --- 0.30049 0.31622 0.33697 0.34187 0.34218 Eigenvalues --- 0.34272 0.34316 0.34316 0.34370 0.34582 Eigenvalues --- 0.34622 0.34867 0.35178 0.36374 0.37764 Eigenvalues --- 0.38466 0.38960 0.40489 0.41472 0.43913 Eigenvalues --- 0.44007 0.46359 0.47672 0.59804 0.61145 Eigenvalues --- 0.63639 0.64569 0.68506 0.74578 0.76680 Eigenvalues --- 0.92173 0.92579 0.93785 0.94075 1.00352 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.448 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.10507 0.97879 -0.05904 0.07839 -0.23853 DIIS coeff's: 0.05347 0.08184 Cosine: 0.851 > 0.560 Length: 1.130 GDIIS step was calculated using 7 of the last 42 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.02173266 RMS(Int)= 0.00037758 Iteration 2 RMS(Cart)= 0.00046690 RMS(Int)= 0.00003049 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76092 0.00002 -0.00017 0.00008 -0.00008 2.76084 R2 1.92324 -0.00004 0.00003 -0.00008 -0.00004 1.92320 R3 1.92169 0.00000 -0.00001 0.00001 -0.00001 1.92168 R4 2.88474 0.00003 -0.00026 0.00019 -0.00008 2.88467 R5 2.91316 -0.00007 -0.00006 0.00014 0.00008 2.91324 R6 2.09881 -0.00001 0.00009 -0.00009 0.00000 2.09881 R7 2.28983 -0.00004 0.00002 -0.00007 -0.00005 2.28978 R8 2.55928 0.00020 -0.00012 0.00026 0.00014 2.55942 R9 1.84554 -0.00018 -0.00009 -0.00011 -0.00021 1.84533 R10 2.89790 0.00007 -0.00017 0.00005 -0.00013 2.89778 R11 2.06950 0.00001 0.00004 0.00001 0.00005 2.06955 R12 2.07097 0.00002 -0.00004 0.00000 -0.00003 2.07093 R13 2.88571 -0.00012 -0.00031 -0.00025 -0.00056 2.88515 R14 2.07948 -0.00001 0.00001 -0.00001 -0.00000 2.07948 R15 2.06574 -0.00003 0.00012 -0.00008 0.00003 2.06577 R16 2.32458 -0.00012 -0.00009 0.00005 -0.00004 2.32454 R17 2.57522 -0.00051 0.00030 -0.00007 0.00023 2.57545 R18 2.73609 -0.00078 -0.00001 -0.00059 -0.00059 2.73550 R19 1.91703 -0.00001 -0.00017 -0.00003 -0.00020 1.91683 R20 2.91224 -0.00162 -0.00017 -0.00056 -0.00073 2.91151 R21 2.93687 -0.00012 -0.00083 0.00018 -0.00065 2.93622 R22 2.07282 -0.00009 0.00003 0.00007 0.00011 2.07293 R23 2.32068 -0.00022 0.00023 -0.00002 0.00021 2.32090 R24 2.57399 0.00015 -0.00041 0.00013 -0.00027 2.57372 R25 3.48273 -0.00056 0.00006 0.00032 0.00038 3.48311 R26 2.05994 -0.00021 -0.00012 0.00004 -0.00008 2.05987 R27 2.06656 0.00001 -0.00003 -0.00011 -0.00015 2.06641 R28 2.55305 -0.00008 -0.00046 0.00004 -0.00042 2.55264 R29 2.73314 -0.00021 0.00009 0.00011 0.00020 2.73334 R30 1.91971 0.00013 0.00038 -0.00014 0.00024 1.91995 R31 2.88472 -0.00013 -0.00006 -0.00011 -0.00017 2.88455 R32 2.06720 0.00002 -0.00012 0.00009 -0.00003 2.06717 R33 2.06679 -0.00004 -0.00001 -0.00007 -0.00008 2.06671 R34 2.28377 -0.00004 0.00011 -0.00004 0.00007 2.28384 R35 2.55739 0.00003 -0.00007 0.00022 0.00015 2.55754 R36 1.84507 -0.00019 -0.00012 -0.00012 -0.00024 1.84484 A1 1.91062 0.00004 -0.00034 0.00061 0.00027 1.91089 A2 1.91785 0.00004 -0.00028 0.00042 0.00015 1.91800 A3 1.88877 -0.00000 -0.00015 0.00040 0.00025 1.88903 A4 1.86692 0.00006 -0.00050 0.00052 0.00002 1.86694 A5 1.90846 -0.00000 0.00036 -0.00020 0.00016 1.90862 A6 1.98077 0.00002 -0.00007 0.00032 0.00025 1.98103 A7 2.01356 -0.00003 0.00013 -0.00021 -0.00008 2.01348 A8 1.81555 0.00002 -0.00019 0.00026 0.00007 1.81562 A9 1.88007 -0.00006 0.00023 -0.00065 -0.00041 1.87966 A10 2.17016 0.00013 -0.00021 0.00039 0.00019 2.17035 A11 1.98233 -0.00002 0.00008 -0.00014 -0.00005 1.98228 A12 2.12970 -0.00011 0.00013 -0.00030 -0.00015 2.12955 A13 1.84676 -0.00003 0.00002 -0.00018 -0.00016 1.84661 A14 2.01888 0.00007 -0.00045 0.00006 -0.00038 2.01849 A15 1.87025 -0.00002 0.00005 -0.00004 0.00001 1.87026 A16 1.90563 -0.00003 0.00038 -0.00003 0.00035 1.90599 A17 1.87533 -0.00005 0.00022 0.00002 0.00024 1.87557 A18 1.93249 0.00001 -0.00003 0.00007 0.00004 1.93253 A19 1.85276 0.00002 -0.00016 -0.00010 -0.00026 1.85250 A20 1.94379 -0.00017 0.00038 -0.00007 0.00030 1.94409 A21 1.91068 -0.00000 0.00014 -0.00033 -0.00020 1.91049 A22 1.94676 0.00001 -0.00005 -0.00008 -0.00012 1.94664 A23 1.86036 -0.00000 -0.00008 0.00002 -0.00006 1.86030 A24 1.93652 0.00016 -0.00033 0.00031 -0.00002 1.93651 A25 1.86169 0.00001 -0.00008 0.00015 0.00008 1.86177 A26 2.14277 0.00032 0.00082 0.00013 0.00096 2.14373 A27 2.01201 0.00071 0.00012 0.00063 0.00075 2.01276 A28 2.12827 -0.00103 -0.00094 -0.00076 -0.00169 2.12658 A29 2.13037 -0.00177 -0.00248 -0.00192 -0.00451 2.12587 A30 2.13462 0.00068 0.00121 -0.00044 0.00066 2.13528 A31 2.00745 0.00105 0.00111 0.00054 0.00154 2.00899 A32 1.86088 0.00155 0.00016 0.00060 0.00076 1.86164 A33 1.93349 0.00049 -0.00247 -0.00035 -0.00282 1.93068 A34 1.90368 -0.00045 -0.00013 -0.00084 -0.00098 1.90270 A35 1.95497 -0.00203 0.00209 0.00051 0.00263 1.95761 A36 1.92294 -0.00012 0.00133 -0.00079 0.00055 1.92349 A37 1.88761 0.00057 -0.00104 0.00079 -0.00023 1.88738 A38 2.11635 0.00129 -0.00124 0.00036 -0.00087 2.11548 A39 2.01556 -0.00261 0.00125 -0.00040 0.00087 2.01643 A40 2.15127 0.00132 -0.00006 0.00004 -0.00001 2.15126 A41 2.00820 -0.00242 0.00133 -0.00008 0.00125 2.00945 A42 1.88783 0.00071 -0.00035 -0.00003 -0.00037 1.88747 A43 1.93085 0.00105 -0.00154 0.00089 -0.00066 1.93019 A44 1.88902 0.00110 -0.00217 0.00043 -0.00173 1.88729 A45 1.84731 -0.00007 0.00189 -0.00095 0.00093 1.84824 A46 1.89789 -0.00031 0.00084 -0.00027 0.00056 1.89845 A47 1.67853 -0.00018 0.00104 -0.00086 0.00018 1.67871 A48 2.10730 0.00019 -0.00142 0.00026 -0.00096 2.10634 A49 2.04479 -0.00030 -0.00066 0.00016 -0.00029 2.04449 A50 2.06026 0.00017 -0.00080 0.00065 0.00005 2.06031 A51 2.02267 -0.00011 -0.00028 0.00022 -0.00006 2.02261 A52 1.93084 0.00004 -0.00062 -0.00000 -0.00063 1.93021 A53 1.88353 -0.00005 0.00099 -0.00050 0.00050 1.88403 A54 1.87183 0.00003 0.00015 0.00014 0.00029 1.87212 A55 1.87069 0.00008 -0.00041 0.00005 -0.00037 1.87032 A56 1.87882 0.00001 0.00020 0.00010 0.00030 1.87911 A57 2.15229 0.00010 0.00014 0.00034 0.00048 2.15277 A58 1.97613 -0.00017 0.00007 -0.00027 -0.00020 1.97593 A59 2.15472 0.00007 -0.00022 -0.00007 -0.00028 2.15444 A60 1.85084 -0.00005 -0.00017 -0.00007 -0.00024 1.85060 D1 -0.69453 0.00001 -0.00183 0.00091 -0.00093 -0.69546 D2 -2.88635 0.00001 -0.00189 0.00095 -0.00094 -2.88729 D3 1.29744 0.00008 -0.00240 0.00171 -0.00069 1.29674 D4 -2.76656 -0.00004 -0.00128 -0.00021 -0.00149 -2.76805 D5 1.32481 -0.00004 -0.00134 -0.00016 -0.00150 1.32331 D6 -0.77459 0.00003 -0.00185 0.00059 -0.00126 -0.77585 D7 0.41657 -0.00002 0.00347 -0.00265 0.00081 0.41739 D8 -2.77219 -0.00003 0.00438 -0.00386 0.00053 -2.77167 D9 2.54360 -0.00001 0.00364 -0.00266 0.00098 2.54458 D10 -0.64517 -0.00002 0.00455 -0.00386 0.00069 -0.64447 D11 -1.68445 -0.00008 0.00387 -0.00339 0.00048 -1.68397 D12 1.40997 -0.00010 0.00478 -0.00460 0.00019 1.41016 D13 -2.84615 0.00006 0.00042 0.00074 0.00116 -2.84499 D14 -0.75568 0.00002 0.00045 0.00078 0.00123 -0.75446 D15 1.24388 0.00002 0.00048 0.00062 0.00110 1.24498 D16 1.33248 0.00001 0.00071 0.00036 0.00107 1.33355 D17 -2.86024 -0.00003 0.00074 0.00040 0.00113 -2.85910 D18 -0.86067 -0.00003 0.00077 0.00024 0.00101 -0.85966 D19 -0.68618 0.00004 0.00071 0.00060 0.00131 -0.68487 D20 1.40429 0.00001 0.00074 0.00064 0.00137 1.40566 D21 -2.87933 0.00000 0.00077 0.00048 0.00125 -2.87808 D22 -3.09434 0.00000 0.00001 0.00023 0.00024 -3.09411 D23 0.00131 -0.00000 0.00089 -0.00092 -0.00003 0.00127 D24 2.87017 -0.00009 0.00133 -0.00379 -0.00246 2.86771 D25 0.81733 0.00002 0.00111 -0.00356 -0.00245 0.81488 D26 -1.23896 -0.00000 0.00115 -0.00349 -0.00234 -1.24130 D27 0.78248 -0.00007 0.00139 -0.00379 -0.00240 0.78008 D28 -1.27037 0.00003 0.00118 -0.00356 -0.00239 -1.27275 D29 2.95654 0.00002 0.00121 -0.00350 -0.00228 2.95425 D30 -1.23365 -0.00007 0.00147 -0.00372 -0.00225 -1.23590 D31 2.99669 0.00003 0.00126 -0.00349 -0.00223 2.99446 D32 0.94041 0.00001 0.00129 -0.00342 -0.00213 0.93828 D33 -0.68756 0.00006 0.00159 -0.00154 0.00005 -0.68751 D34 2.47108 -0.00003 0.00098 -0.00187 -0.00089 2.47019 D35 1.39548 -0.00003 0.00192 -0.00197 -0.00006 1.39542 D36 -1.72907 -0.00013 0.00131 -0.00230 -0.00099 -1.73006 D37 -2.86736 0.00006 0.00161 -0.00162 -0.00001 -2.86737 D38 0.29128 -0.00004 0.00100 -0.00195 -0.00094 0.29033 D39 3.02896 0.00000 0.00093 -0.00688 -0.00594 3.02302 D40 0.05218 0.00014 0.00370 0.00694 0.01063 0.06280 D41 -0.09575 -0.00011 0.00031 -0.00721 -0.00689 -0.10263 D42 -3.07253 0.00003 0.00309 0.00660 0.00968 -3.06285 D43 -2.83453 -0.00054 -0.00164 0.01136 0.00972 -2.82481 D44 1.31733 0.00066 -0.00289 0.01056 0.00769 1.32502 D45 -0.75844 -0.00006 -0.00005 0.01032 0.01027 -0.74816 D46 0.15343 -0.00068 -0.00415 -0.00158 -0.00575 0.14768 D47 -1.97790 0.00052 -0.00540 -0.00239 -0.00778 -1.98568 D48 2.22952 -0.00020 -0.00256 -0.00263 -0.00519 2.22432 D49 -0.16482 -0.00006 0.00523 0.00324 0.00847 -0.15636 D50 2.97383 0.00018 0.00306 0.00292 0.00598 2.97981 D51 1.95289 0.00036 0.00355 0.00351 0.00706 1.95995 D52 -1.19164 0.00060 0.00138 0.00319 0.00458 -1.18707 D53 -2.22832 -0.00034 0.00460 0.00431 0.00890 -2.21942 D54 0.91034 -0.00011 0.00243 0.00399 0.00641 0.91675 D55 -2.74373 -0.00071 -0.05361 0.00034 -0.05327 -2.79701 D56 -0.62967 -0.00038 -0.05575 0.00081 -0.05494 -0.68461 D57 1.44730 0.00029 -0.05585 0.00097 -0.05487 1.39242 D58 1.46412 -0.00166 -0.05354 -0.00052 -0.05406 1.41005 D59 -2.70501 -0.00133 -0.05568 -0.00005 -0.05573 -2.76074 D60 -0.62804 -0.00066 -0.05577 0.00011 -0.05566 -0.68370 D61 -0.65828 -0.00062 -0.05587 -0.00040 -0.05627 -0.71455 D62 1.45578 -0.00028 -0.05801 0.00007 -0.05794 1.39784 D63 -2.75044 0.00038 -0.05811 0.00024 -0.05787 -2.80831 D64 2.93824 -0.00024 -0.00084 0.00293 0.00208 2.94032 D65 0.19974 -0.00044 0.00541 -0.00011 0.00532 0.20505 D66 -0.20636 0.00000 -0.00305 0.00260 -0.00046 -0.20682 D67 -2.94486 -0.00020 0.00320 -0.00043 0.00277 -2.94208 D68 1.24359 0.00003 0.02340 0.00219 0.02557 1.26916 D69 -0.86983 -0.00008 0.02453 0.00197 0.02650 -0.84332 D70 -2.90193 -0.00022 0.02365 0.00256 0.02621 -2.87572 D71 -1.58346 -0.00009 0.01125 -0.00411 0.00715 -1.57631 D72 2.56456 -0.00009 0.01176 -0.00446 0.00732 2.57188 D73 0.51331 -0.00010 0.01128 -0.00428 0.00701 0.52032 D74 1.15157 0.00001 0.00499 -0.00116 0.00381 1.15539 D75 -0.98359 0.00001 0.00550 -0.00151 0.00397 -0.97962 D76 -3.03484 -0.00000 0.00502 -0.00133 0.00367 -3.03117 D77 -2.97259 -0.00003 0.00266 -0.00239 0.00027 -2.97232 D78 0.17797 -0.00011 0.00312 -0.00258 0.00054 0.17850 D79 -0.80650 -0.00003 0.00176 -0.00213 -0.00036 -0.80686 D80 2.34405 -0.00010 0.00222 -0.00232 -0.00010 2.34396 D81 1.20689 0.00004 0.00187 -0.00193 -0.00006 1.20683 D82 -1.92575 -0.00003 0.00233 -0.00212 0.00021 -1.92554 D83 3.12451 0.00003 -0.00053 0.00006 -0.00046 3.12405 D84 -0.00811 -0.00004 -0.00006 -0.00013 -0.00019 -0.00831 Item Value Threshold Converged? Maximum Force 0.002607 0.002500 NO RMS Force 0.000506 0.001667 YES Maximum Displacement 0.154311 0.010000 NO RMS Displacement 0.021751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460971 0.000000 3 C 2.401318 1.526499 0.000000 4 O 2.710950 2.426074 1.211698 0.000000 5 O 3.598756 2.412143 1.354389 2.245568 0.000000 6 C 2.450308 1.541622 2.592859 3.672402 2.856907 7 C 3.832665 2.602827 3.330599 4.536284 3.008527 8 C 4.914742 3.919231 4.764134 5.954963 4.406129 9 O 5.015259 4.319013 5.420108 6.554093 5.311784 10 N 6.109112 4.997377 5.569665 6.767112 4.907880 11 C 7.337574 6.329350 6.984435 8.177226 6.342798 12 C 8.504487 7.355124 7.802607 8.986396 6.949322 13 O 8.474178 7.210241 7.437950 8.586132 6.432035 14 C 7.623202 6.812417 7.461517 8.594432 6.904254 15 S 9.072324 8.388756 9.173973 10.302079 8.698586 16 N 9.724396 8.622908 9.137980 10.327291 8.308253 17 C 10.943523 9.773368 10.146335 11.312703 9.195753 18 C 11.625420 10.500000 10.768051 11.894089 9.774183 19 O 12.765044 11.613642 11.811937 12.918209 10.764411 20 O 10.960747 9.927427 10.197658 11.298538 9.260487 21 H 1.017713 2.040127 2.438343 2.283609 3.778257 22 H 1.016912 2.044407 3.274068 3.632058 4.406143 23 H 2.159221 1.110642 2.094181 2.924519 2.781655 24 H 4.254653 3.231601 1.873038 2.264376 0.976506 25 H 2.531887 2.138248 3.480415 4.444164 3.923785 26 H 2.784312 2.165424 2.764668 3.730871 2.921832 27 H 4.017925 2.760683 3.594217 4.754354 3.375768 28 H 4.326809 2.970075 3.173638 4.363813 2.423372 29 H 6.365209 5.116680 5.433828 6.611573 4.562395 30 H 7.474207 6.536219 7.379330 8.581114 6.872384 31 H 6.789452 6.120372 6.851480 7.945538 6.453718 32 H 8.043996 7.190558 7.638206 8.731934 6.954099 33 H 9.858560 8.865418 9.502787 10.695647 8.778002 34 H 11.731060 10.573018 11.022485 12.203624 10.107120 35 H 10.823619 9.568205 9.822449 10.966588 8.790673 36 H 11.627199 10.622350 10.821096 11.884476 9.863182 37 H 8.567022 8.000775 8.976374 10.099401 8.673469 6 7 8 9 10 6 C 0.000000 7 C 1.533437 0.000000 8 C 2.527848 1.526757 0.000000 9 O 2.898950 2.424933 1.230095 0.000000 10 N 3.665206 2.443025 1.362870 2.267063 0.000000 11 C 4.920229 3.809366 2.456062 2.783358 1.447564 12 C 6.060724 4.770942 3.683589 4.241178 2.397568 13 O 6.065469 4.694161 3.954469 4.792701 2.620707 14 C 5.297717 4.550390 3.161804 3.168500 2.468571 15 S 6.857209 6.181173 4.692625 4.343604 4.120408 16 N 7.290611 6.033319 4.829541 5.164321 3.641916 17 C 8.499760 7.187223 6.110479 6.556158 4.838267 18 C 9.180529 7.982601 6.902980 7.347455 5.600782 19 O 10.324398 9.108470 8.078310 8.550873 6.758980 20 O 8.548553 7.505181 6.383513 6.770465 5.141871 21 H 3.328630 4.615813 5.817796 5.994991 6.963243 22 H 2.778732 4.072444 4.994298 4.890168 6.285159 23 H 2.156629 2.689199 4.055482 4.481282 5.116455 24 H 3.798842 3.951531 5.309992 6.251268 5.692602 25 H 1.095157 2.135102 2.617584 2.493533 3.932928 26 H 1.095892 2.177577 2.873062 3.245835 3.814095 27 H 2.164905 1.100413 2.121589 2.844118 2.986109 28 H 2.185635 1.093159 2.172484 3.289678 2.530386 29 H 3.961678 2.612362 2.089364 3.183934 1.014343 30 H 5.155993 4.074855 2.650094 2.613544 2.081721 31 H 4.581422 4.110652 2.773906 2.571387 2.551202 32 H 5.716408 4.978916 3.776612 4.015435 2.895633 33 H 7.458910 6.321538 4.968510 5.064616 3.935324 34 H 9.304105 7.971202 6.851142 7.192718 5.650461 35 H 8.404373 7.013756 6.128223 6.749008 4.820074 36 H 9.249043 8.273169 7.189631 7.576141 5.967584 37 H 6.498020 5.937218 4.424412 3.759477 4.206827 11 12 13 14 15 11 C 0.000000 12 C 1.540707 0.000000 13 O 2.417252 1.228165 0.000000 14 C 1.553781 2.567909 3.457815 0.000000 15 S 2.871281 3.545700 4.674965 1.843181 0.000000 16 N 2.457157 1.361953 2.279902 3.101944 3.338001 17 C 3.809136 2.440822 2.791842 4.352118 4.472838 18 C 4.578142 3.340597 3.591393 4.665365 4.662037 19 O 5.776959 4.486142 4.590371 5.852162 5.755316 20 O 4.130634 3.224356 3.605191 3.819312 3.869453 21 H 8.243252 9.345099 9.228684 8.567140 10.056719 22 H 7.420007 8.662478 8.741245 7.736723 9.053743 23 H 6.443668 7.389650 7.215567 7.147867 8.686163 24 H 7.110589 7.597054 6.970123 7.644733 9.465129 25 H 4.984779 6.291982 6.495090 5.271655 6.627020 26 H 5.006304 6.142287 6.140785 5.101545 6.701311 27 H 4.255741 5.112525 5.013501 5.234615 6.747910 28 H 3.977741 4.650849 4.310385 4.745244 6.502201 29 H 2.090541 2.391994 2.109555 3.149062 4.835677 30 H 1.096947 2.178223 3.162705 2.163047 2.900949 31 H 2.158064 3.460629 4.224657 1.090035 2.415806 32 H 2.192055 2.677209 3.323356 1.093499 2.386869 33 H 2.546898 2.037060 3.152335 2.831252 2.546830 34 H 4.541944 3.289674 3.729415 5.111803 4.929489 35 H 4.069839 2.546033 2.403761 4.848311 5.296835 36 H 5.016375 4.164599 4.444760 4.539383 4.502895 37 H 3.110439 4.138743 5.300339 2.399643 1.350797 16 17 18 19 20 16 N 0.000000 17 C 1.446421 0.000000 18 C 2.519927 1.526437 0.000000 19 O 3.642488 2.412192 1.208554 0.000000 20 O 2.701517 2.406278 1.353391 2.257205 0.000000 21 H 10.595557 11.774708 12.456197 13.575657 11.809406 22 H 9.816017 11.094274 11.855313 13.020019 11.222394 23 H 8.633257 9.765052 10.628082 11.731860 10.184974 24 H 8.958553 9.749077 10.256160 11.188051 9.751510 25 H 7.412891 8.718300 9.442834 10.621826 8.793245 26 H 7.373842 8.548233 9.054439 10.182502 8.292157 27 H 6.315981 7.450380 8.410824 9.519790 8.084657 28 H 5.990252 6.990065 7.701593 8.767673 7.249082 29 H 3.747740 4.717328 5.458631 6.544670 5.104330 30 H 2.704440 4.134070 5.098331 6.280506 4.796484 31 H 4.137858 5.420846 5.734858 6.914188 4.827824 32 H 3.220757 4.206703 4.206861 5.337085 3.177276 33 H 1.015991 2.122811 2.899494 4.007505 2.855497 34 H 2.098041 1.093897 2.125499 2.641709 3.184206 35 H 2.064727 1.093656 2.123970 2.770837 3.036218 36 H 3.671617 3.229485 1.874698 2.290086 0.976246 37 H 4.052565 5.342709 5.793510 6.907427 5.131334 21 22 23 24 25 21 H 0.000000 22 H 1.648478 0.000000 23 H 2.541997 2.371396 0.000000 24 H 4.246301 5.131183 3.582363 0.000000 25 H 3.528721 2.472649 2.588570 4.860698 0.000000 26 H 3.613770 3.308069 3.053089 3.744236 1.751466 27 H 4.717398 4.095405 2.386455 4.297332 2.549207 28 H 4.974009 4.763689 3.107595 3.256772 3.055384 29 H 7.127982 6.654947 5.192226 5.241869 4.458771 30 H 8.406171 7.408143 6.533711 7.706891 5.024037 31 H 7.752727 6.887457 6.555365 7.232130 4.459360 32 H 8.941806 8.280513 7.604421 7.591252 5.855376 33 H 10.777090 9.882849 8.919502 9.482542 7.445659 34 H 12.575990 11.814041 10.497399 10.687956 9.449074 35 H 11.595448 11.026682 9.502467 9.279225 8.735632 36 H 12.462191 11.931838 10.940246 10.298741 9.520116 37 H 9.575420 8.408239 8.237912 9.520210 6.071837 26 27 28 29 30 26 H 0.000000 27 H 3.076609 0.000000 28 H 2.499268 1.759573 0.000000 29 H 4.089791 3.099587 2.278625 0.000000 30 H 5.410815 4.309568 4.469974 2.841559 0.000000 31 H 4.311254 4.888463 4.446341 3.366530 2.604221 32 H 5.365102 5.762176 4.951373 3.286029 3.057618 33 H 7.517342 6.638746 6.422307 4.272155 2.570641 34 H 9.422225 8.138631 7.850307 5.599138 4.641218 35 H 8.494609 7.214127 6.690803 4.484410 4.480371 36 H 8.906782 8.910623 7.968669 5.899531 5.716951 37 H 6.476737 6.391294 6.472414 5.091528 2.723132 31 32 33 34 35 31 H 0.000000 32 H 1.775137 0.000000 33 H 3.854748 3.118866 0.000000 34 H 6.176631 5.095168 2.481951 0.000000 35 H 5.861083 4.651898 2.975530 1.766004 0.000000 36 H 5.478334 3.774885 3.774312 3.905641 3.789756 37 H 2.538824 3.297075 3.250909 5.688813 6.109442 36 37 36 H 0.000000 37 H 5.822172 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.085134 1.103483 0.137474 2 6 0 -5.099953 0.103667 -0.267772 3 6 0 -5.480121 -1.202556 0.424653 4 8 0 -6.596869 -1.472472 0.809661 5 8 0 -4.454087 -2.080906 0.525279 6 6 0 -3.683442 0.627300 0.041912 7 6 0 -2.536846 -0.096699 -0.674030 8 6 0 -1.244103 0.713473 -0.615518 9 8 0 -1.217856 1.937114 -0.738592 10 7 0 -0.106825 -0.015688 -0.435695 11 6 0 1.206292 0.589732 -0.503743 12 6 0 2.211529 -0.558173 -0.717264 13 8 0 1.862745 -1.732936 -0.635594 14 6 0 1.504416 1.396859 0.790052 15 16 0 2.839008 2.658716 0.635467 16 7 0 3.486930 -0.175902 -1.003859 17 6 0 4.568142 -1.136421 -0.981108 18 6 0 5.287277 -1.298831 0.355483 19 8 0 6.309205 -1.930350 0.487582 20 8 0 4.659059 -0.674128 1.378593 21 1 0 -7.009480 0.678420 0.162910 22 1 0 -6.103320 1.864483 -0.536809 23 1 0 -5.139335 -0.143837 -1.349769 24 1 0 -4.829160 -2.881618 0.939701 25 1 0 -3.652567 1.677573 -0.266864 26 1 0 -3.526992 0.623913 1.126573 27 1 0 -2.785957 -0.214266 -1.739408 28 1 0 -2.386020 -1.102927 -0.274337 29 1 0 -0.112066 -1.029399 -0.400263 30 1 0 1.236686 1.282954 -1.353338 31 1 0 0.588935 1.906401 1.090778 32 1 0 1.816415 0.728262 1.597130 33 1 0 3.716793 0.805281 -0.874703 34 1 0 5.325292 -0.881219 -1.728240 35 1 0 4.156072 -2.114036 -1.246724 36 1 0 5.192889 -0.857658 2.175085 37 1 0 2.126179 3.534302 -0.106069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6153560 0.0995408 0.0906105 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.9227425093 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13437462 A.U. after 11 cycles Convg = 0.6142D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001404332 RMS 0.000255612 Step number 43 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.77D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00097 0.00247 0.00273 0.00354 0.00484 Eigenvalues --- 0.00534 0.00762 0.00896 0.01009 0.01313 Eigenvalues --- 0.01555 0.01840 0.02104 0.02532 0.03002 Eigenvalues --- 0.03251 0.03473 0.03589 0.03959 0.03975 Eigenvalues --- 0.04167 0.04250 0.04275 0.04320 0.04717 Eigenvalues --- 0.04782 0.04971 0.05217 0.05478 0.05618 Eigenvalues --- 0.05680 0.05872 0.06073 0.07013 0.07293 Eigenvalues --- 0.07533 0.08885 0.09604 0.10792 0.12127 Eigenvalues --- 0.12755 0.12941 0.13865 0.14099 0.15183 Eigenvalues --- 0.15991 0.16017 0.16098 0.16245 0.16496 Eigenvalues --- 0.17193 0.18480 0.18891 0.19797 0.20345 Eigenvalues --- 0.21800 0.22217 0.22597 0.22824 0.23682 Eigenvalues --- 0.24269 0.24928 0.25105 0.25373 0.25500 Eigenvalues --- 0.25843 0.26357 0.27303 0.27575 0.28285 Eigenvalues --- 0.29965 0.31502 0.33626 0.34190 0.34217 Eigenvalues --- 0.34274 0.34316 0.34317 0.34377 0.34587 Eigenvalues --- 0.34633 0.34818 0.35155 0.36291 0.37916 Eigenvalues --- 0.38306 0.38945 0.39444 0.41490 0.43915 Eigenvalues --- 0.43979 0.46193 0.48002 0.59764 0.61033 Eigenvalues --- 0.63410 0.64386 0.68500 0.74558 0.76676 Eigenvalues --- 0.92127 0.92593 0.93789 0.94074 1.00358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.87905 -0.41783 -0.28730 0.46066 -0.81777 DIIS coeff's: 0.07828 0.01008 0.09483 Cosine: 0.954 > 0.500 Length: 1.267 GDIIS step was calculated using 8 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.02900569 RMS(Int)= 0.00069926 Iteration 2 RMS(Cart)= 0.00084323 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76084 0.00000 -0.00001 -0.00034 -0.00035 2.76049 R2 1.92320 -0.00003 -0.00004 -0.00008 -0.00012 1.92308 R3 1.92168 -0.00001 0.00000 -0.00008 -0.00008 1.92160 R4 2.88467 0.00002 -0.00025 0.00003 -0.00022 2.88445 R5 2.91324 -0.00008 -0.00003 0.00005 0.00001 2.91326 R6 2.09881 -0.00001 -0.00004 0.00001 -0.00004 2.09877 R7 2.28978 -0.00002 -0.00006 0.00001 -0.00005 2.28973 R8 2.55942 0.00017 0.00030 0.00006 0.00036 2.55978 R9 1.84533 -0.00008 -0.00029 0.00005 -0.00023 1.84509 R10 2.89778 0.00012 0.00003 0.00055 0.00059 2.89836 R11 2.06955 -0.00000 0.00010 -0.00005 0.00005 2.06959 R12 2.07093 0.00003 0.00000 0.00007 0.00007 2.07101 R13 2.88515 -0.00007 -0.00058 0.00002 -0.00056 2.88459 R14 2.07948 -0.00000 0.00000 -0.00003 -0.00003 2.07945 R15 2.06577 -0.00004 -0.00008 -0.00004 -0.00012 2.06565 R16 2.32454 -0.00002 -0.00024 0.00009 -0.00015 2.32439 R17 2.57545 -0.00019 0.00009 0.00039 0.00048 2.57593 R18 2.73550 -0.00032 0.00028 -0.00003 0.00025 2.73575 R19 1.91683 0.00009 -0.00007 0.00026 0.00019 1.91702 R20 2.91151 -0.00080 -0.00015 0.00007 -0.00008 2.91144 R21 2.93622 -0.00020 -0.00276 0.00047 -0.00229 2.93393 R22 2.07293 -0.00004 0.00028 -0.00015 0.00012 2.07305 R23 2.32090 -0.00007 0.00034 0.00013 0.00047 2.32136 R24 2.57372 0.00006 -0.00064 0.00024 -0.00040 2.57332 R25 3.48311 -0.00009 0.00126 0.00097 0.00223 3.48534 R26 2.05987 -0.00015 0.00017 -0.00014 0.00003 2.05989 R27 2.06641 0.00001 -0.00015 -0.00010 -0.00025 2.06616 R28 2.55264 -0.00001 -0.00071 0.00053 -0.00018 2.55246 R29 2.73334 -0.00025 0.00036 -0.00046 -0.00010 2.73324 R30 1.91995 0.00011 0.00039 0.00008 0.00047 1.92041 R31 2.88455 -0.00005 -0.00039 0.00006 -0.00033 2.88421 R32 2.06717 0.00002 -0.00003 0.00006 0.00003 2.06719 R33 2.06671 -0.00000 -0.00003 0.00000 -0.00003 2.06668 R34 2.28384 -0.00003 0.00008 -0.00007 0.00001 2.28385 R35 2.55754 -0.00003 0.00048 -0.00015 0.00033 2.55787 R36 1.84484 -0.00009 -0.00030 0.00005 -0.00025 1.84459 A1 1.91089 0.00001 0.00053 -0.00028 0.00025 1.91113 A2 1.91800 0.00003 0.00006 0.00002 0.00008 1.91807 A3 1.88903 0.00000 0.00026 0.00020 0.00046 1.88949 A4 1.86694 0.00006 0.00014 0.00032 0.00046 1.86740 A5 1.90862 -0.00000 0.00006 0.00003 0.00009 1.90871 A6 1.98103 0.00000 0.00024 0.00011 0.00035 1.98137 A7 2.01348 -0.00005 -0.00001 -0.00042 -0.00043 2.01305 A8 1.81562 0.00002 0.00046 -0.00028 0.00018 1.81580 A9 1.87966 -0.00003 -0.00085 0.00022 -0.00064 1.87902 A10 2.17035 0.00009 0.00024 0.00025 0.00050 2.17085 A11 1.98228 -0.00003 -0.00005 -0.00041 -0.00045 1.98183 A12 2.12955 -0.00006 -0.00022 0.00020 -0.00001 2.12953 A13 1.84661 0.00000 -0.00009 -0.00001 -0.00010 1.84651 A14 2.01849 0.00012 -0.00008 0.00033 0.00025 2.01874 A15 1.87026 -0.00002 -0.00030 0.00006 -0.00024 1.87002 A16 1.90599 -0.00007 0.00003 -0.00027 -0.00024 1.90575 A17 1.87557 -0.00008 -0.00012 -0.00036 -0.00048 1.87509 A18 1.93253 -0.00000 0.00037 -0.00017 0.00020 1.93273 A19 1.85250 0.00004 0.00008 0.00044 0.00052 1.85303 A20 1.94409 -0.00016 -0.00022 -0.00034 -0.00056 1.94353 A21 1.91049 0.00000 -0.00057 -0.00022 -0.00079 1.90969 A22 1.94664 0.00003 0.00000 0.00025 0.00025 1.94689 A23 1.86030 0.00000 -0.00052 -0.00006 -0.00057 1.85973 A24 1.93651 0.00013 0.00086 0.00012 0.00098 1.93749 A25 1.86177 0.00001 0.00042 0.00025 0.00067 1.86244 A26 2.14373 -0.00005 0.00009 -0.00064 -0.00055 2.14318 A27 2.01276 0.00041 0.00046 0.00022 0.00068 2.01344 A28 2.12658 -0.00036 -0.00055 0.00046 -0.00008 2.12649 A29 2.12587 -0.00065 -0.00135 -0.00010 -0.00150 2.12437 A30 2.13528 0.00025 -0.00131 -0.00050 -0.00185 2.13343 A31 2.00899 0.00038 -0.00040 -0.00079 -0.00125 2.00774 A32 1.86164 0.00080 -0.00120 0.00092 -0.00027 1.86137 A33 1.93068 0.00012 -0.00372 -0.00146 -0.00517 1.92551 A34 1.90270 -0.00017 0.00011 0.00066 0.00076 1.90346 A35 1.95761 -0.00099 0.00194 -0.00008 0.00186 1.95946 A36 1.92349 -0.00008 0.00243 -0.00018 0.00225 1.92574 A37 1.88738 0.00032 0.00038 0.00016 0.00053 1.88792 A38 2.11548 0.00067 -0.00206 0.00059 -0.00144 2.11404 A39 2.01643 -0.00140 0.00231 -0.00127 0.00107 2.01750 A40 2.15126 0.00074 -0.00034 0.00069 0.00038 2.15163 A41 2.00945 -0.00130 0.00243 -0.00060 0.00185 2.01129 A42 1.88747 0.00029 -0.00248 0.00021 -0.00225 1.88521 A43 1.93019 0.00059 -0.00096 0.00057 -0.00039 1.92980 A44 1.88729 0.00061 -0.00096 -0.00017 -0.00112 1.88617 A45 1.84824 -0.00003 0.00071 -0.00021 0.00050 1.84874 A46 1.89845 -0.00013 0.00129 0.00022 0.00151 1.89996 A47 1.67871 0.00013 0.00387 -0.00014 0.00373 1.68244 A48 2.10634 0.00015 -0.00180 0.00100 -0.00077 2.10556 A49 2.04449 -0.00026 -0.00151 -0.00042 -0.00189 2.04260 A50 2.06031 0.00016 -0.00038 0.00066 0.00029 2.06060 A51 2.02261 -0.00006 -0.00054 -0.00021 -0.00075 2.02185 A52 1.93021 0.00004 -0.00051 0.00059 0.00008 1.93030 A53 1.88403 -0.00003 0.00053 -0.00039 0.00014 1.88418 A54 1.87212 -0.00000 0.00035 -0.00036 -0.00001 1.87211 A55 1.87032 0.00005 -0.00001 0.00036 0.00036 1.87068 A56 1.87911 -0.00000 0.00023 0.00001 0.00024 1.87936 A57 2.15277 -0.00001 0.00082 -0.00042 0.00040 2.15317 A58 1.97593 -0.00006 -0.00033 0.00003 -0.00030 1.97564 A59 2.15444 0.00007 -0.00050 0.00040 -0.00010 2.15434 A60 1.85060 -0.00003 -0.00017 0.00015 -0.00002 1.85058 D1 -0.69546 0.00000 -0.00069 0.00242 0.00173 -0.69373 D2 -2.88729 0.00002 -0.00080 0.00271 0.00190 -2.88539 D3 1.29674 0.00006 0.00008 0.00234 0.00242 1.29916 D4 -2.76805 -0.00003 -0.00136 0.00233 0.00098 -2.76707 D5 1.32331 -0.00001 -0.00147 0.00262 0.00115 1.32446 D6 -0.77585 0.00003 -0.00059 0.00225 0.00167 -0.77418 D7 0.41739 -0.00004 -0.00095 -0.00512 -0.00607 0.41131 D8 -2.77167 -0.00003 -0.00096 -0.00427 -0.00523 -2.77690 D9 2.54458 -0.00002 -0.00077 -0.00512 -0.00589 2.53869 D10 -0.64447 -0.00002 -0.00078 -0.00427 -0.00505 -0.64952 D11 -1.68397 -0.00008 -0.00152 -0.00526 -0.00678 -1.69075 D12 1.41016 -0.00007 -0.00153 -0.00441 -0.00594 1.40422 D13 -2.84499 0.00006 -0.00177 0.00266 0.00089 -2.84410 D14 -0.75446 0.00002 -0.00219 0.00244 0.00026 -0.75420 D15 1.24498 0.00002 -0.00223 0.00286 0.00062 1.24561 D16 1.33355 0.00001 -0.00199 0.00250 0.00051 1.33406 D17 -2.85910 -0.00003 -0.00241 0.00229 -0.00012 -2.85922 D18 -0.85966 -0.00003 -0.00245 0.00270 0.00025 -0.85941 D19 -0.68487 0.00004 -0.00198 0.00294 0.00097 -0.68390 D20 1.40566 -0.00000 -0.00240 0.00273 0.00033 1.40600 D21 -2.87808 0.00000 -0.00244 0.00314 0.00070 -2.87738 D22 -3.09411 -0.00001 0.00023 -0.00067 -0.00044 -3.09455 D23 0.00127 0.00000 0.00023 0.00016 0.00039 0.00166 D24 2.86771 -0.00006 -0.00241 0.00210 -0.00031 2.86740 D25 0.81488 0.00003 -0.00129 0.00252 0.00123 0.81611 D26 -1.24130 0.00000 -0.00145 0.00220 0.00074 -1.24055 D27 0.78008 -0.00005 -0.00189 0.00208 0.00019 0.78027 D28 -1.27275 0.00004 -0.00077 0.00250 0.00173 -1.27102 D29 2.95425 0.00001 -0.00093 0.00218 0.00125 2.95550 D30 -1.23590 -0.00006 -0.00212 0.00185 -0.00027 -1.23617 D31 2.99446 0.00003 -0.00100 0.00227 0.00127 2.99573 D32 0.93828 0.00000 -0.00116 0.00195 0.00079 0.93907 D33 -0.68751 0.00006 -0.00527 -0.00188 -0.00715 -0.69466 D34 2.47019 -0.00002 -0.00653 -0.00459 -0.01112 2.45908 D35 1.39542 -0.00003 -0.00640 -0.00237 -0.00877 1.38665 D36 -1.73006 -0.00011 -0.00766 -0.00509 -0.01274 -1.74280 D37 -2.86737 0.00005 -0.00575 -0.00204 -0.00779 -2.87516 D38 0.29033 -0.00003 -0.00700 -0.00476 -0.01176 0.27857 D39 3.02302 0.00002 -0.00774 -0.00062 -0.00834 3.01468 D40 0.06280 0.00013 0.01202 0.00906 0.02107 0.08387 D41 -0.10263 -0.00006 -0.00898 -0.00329 -0.01226 -0.11489 D42 -3.06285 0.00005 0.01079 0.00638 0.01714 -3.04571 D43 -2.82481 -0.00026 0.01449 0.00623 0.02074 -2.80407 D44 1.32502 0.00036 0.01508 0.00661 0.02169 1.34671 D45 -0.74816 -0.00000 0.01677 0.00688 0.02366 -0.72450 D46 0.14768 -0.00037 -0.00397 -0.00277 -0.00674 0.14094 D47 -1.98568 0.00026 -0.00338 -0.00239 -0.00579 -1.99147 D48 2.22432 -0.00011 -0.00169 -0.00212 -0.00382 2.22051 D49 -0.15636 0.00000 0.00267 -0.00073 0.00194 -0.15442 D50 2.97981 0.00017 0.00237 -0.00052 0.00185 2.98167 D51 1.95995 0.00009 -0.00154 -0.00197 -0.00351 1.95644 D52 -1.18707 0.00026 -0.00184 -0.00176 -0.00360 -1.19066 D53 -2.21942 -0.00021 0.00193 -0.00195 -0.00002 -2.21944 D54 0.91675 -0.00004 0.00163 -0.00174 -0.00011 0.91664 D55 -2.79701 -0.00035 -0.06893 0.00101 -0.06792 -2.86492 D56 -0.68461 -0.00021 -0.07035 0.00055 -0.06981 -0.75442 D57 1.39242 0.00015 -0.07084 0.00127 -0.06958 1.32285 D58 1.41005 -0.00080 -0.06620 0.00088 -0.06531 1.34474 D59 -2.76074 -0.00066 -0.06762 0.00042 -0.06720 -2.82794 D60 -0.68370 -0.00029 -0.06811 0.00114 -0.06697 -0.75067 D61 -0.71455 -0.00029 -0.07075 0.00105 -0.06969 -0.78424 D62 1.39784 -0.00015 -0.07217 0.00059 -0.07158 1.32626 D63 -2.80831 0.00022 -0.07266 0.00131 -0.07135 -2.87966 D64 2.94032 -0.00013 -0.00366 0.00072 -0.00292 2.93740 D65 0.20505 -0.00030 0.00612 -0.00276 0.00334 0.20839 D66 -0.20682 0.00004 -0.00396 0.00093 -0.00301 -0.20983 D67 -2.94208 -0.00013 0.00582 -0.00255 0.00325 -2.93884 D68 1.26916 -0.00001 0.03590 -0.00065 0.03525 1.30441 D69 -0.84332 0.00002 0.03814 -0.00039 0.03776 -0.80557 D70 -2.87572 -0.00011 0.03675 -0.00045 0.03630 -2.83942 D71 -1.57631 -0.00008 0.00571 -0.00630 -0.00057 -1.57688 D72 2.57188 -0.00007 0.00606 -0.00614 -0.00006 2.57181 D73 0.52032 -0.00007 0.00575 -0.00626 -0.00049 0.51983 D74 1.15539 -0.00001 -0.00434 -0.00303 -0.00738 1.14800 D75 -0.97962 0.00000 -0.00399 -0.00287 -0.00688 -0.98650 D76 -3.03117 -0.00000 -0.00430 -0.00299 -0.00730 -3.03848 D77 -2.97232 -0.00002 0.00306 -0.00126 0.00180 -2.97052 D78 0.17850 -0.00008 0.00303 -0.00203 0.00100 0.17950 D79 -0.80686 -0.00001 0.00229 -0.00091 0.00138 -0.80548 D80 2.34396 -0.00007 0.00226 -0.00168 0.00058 2.34454 D81 1.20683 0.00002 0.00273 -0.00089 0.00183 1.20866 D82 -1.92554 -0.00004 0.00270 -0.00167 0.00103 -1.92450 D83 3.12405 0.00004 -0.00012 0.00113 0.00101 3.12506 D84 -0.00831 -0.00002 -0.00016 0.00037 0.00021 -0.00810 Item Value Threshold Converged? Maximum Force 0.001404 0.002500 YES RMS Force 0.000256 0.001667 YES Maximum Displacement 0.242489 0.010000 NO RMS Displacement 0.029103 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460787 0.000000 3 C 2.401488 1.526384 0.000000 4 O 2.710595 2.426261 1.211671 0.000000 5 O 3.599688 2.411847 1.354580 2.245705 0.000000 6 C 2.450244 1.541629 2.592417 3.670925 2.857673 7 C 3.832851 2.603302 3.330847 4.536447 3.008381 8 C 4.913943 3.918927 4.763748 5.953843 4.406493 9 O 5.014978 4.318736 5.420377 6.553600 5.313181 10 N 6.106372 4.996237 5.567409 6.763617 4.906411 11 C 7.335361 6.328267 6.983285 8.174881 6.343001 12 C 8.501055 7.352173 7.800622 8.983892 6.948521 13 O 8.468905 7.205132 7.434002 8.582047 6.428952 14 C 7.624916 6.814346 7.461690 8.592204 6.905833 15 S 9.133279 8.439480 9.208712 10.335075 8.720451 16 N 9.720697 8.619460 9.135683 10.324542 8.307140 17 C 10.939113 9.768788 10.142949 11.309053 9.193270 18 C 11.625170 10.499185 10.768546 11.893946 9.776050 19 O 12.765165 11.613079 11.812886 12.918665 10.766686 20 O 10.963668 9.929673 10.201168 11.300929 9.265906 21 H 1.017650 2.040088 2.438241 2.283562 3.778463 22 H 1.016868 2.044264 3.273995 3.632160 4.406203 23 H 2.159280 1.110622 2.094213 2.927309 2.778636 24 H 4.255379 3.231243 1.873047 2.264414 0.976382 25 H 2.531574 2.138090 3.479983 4.442840 3.924342 26 H 2.784420 2.165282 2.763819 3.727294 2.924346 27 H 4.017321 2.760967 3.595164 4.756537 3.374995 28 H 4.327196 2.970436 3.173909 4.363858 2.423357 29 H 6.364431 5.116752 5.433816 6.610902 4.562915 30 H 7.464600 6.528728 7.372709 8.573653 6.867672 31 H 6.811910 6.148206 6.889157 7.981557 6.499948 32 H 7.987045 7.135011 7.578235 8.667580 6.898199 33 H 9.855638 8.862933 9.500889 10.692896 8.777349 34 H 11.725063 10.566882 11.017575 12.198626 10.102928 35 H 10.816614 9.561057 9.816434 10.960601 8.785176 36 H 11.632324 10.626568 10.826830 11.889018 9.871063 37 H 8.688512 8.114993 9.076284 10.198554 8.760026 6 7 8 9 10 6 C 0.000000 7 C 1.533748 0.000000 8 C 2.527374 1.526458 0.000000 9 O 2.899880 2.424239 1.230015 0.000000 10 N 3.662119 2.443501 1.363124 2.267167 0.000000 11 C 4.918319 3.808761 2.455374 2.782415 1.447694 12 C 6.057536 4.767268 3.680112 4.237060 2.397396 13 O 6.060211 4.687924 3.948931 4.786969 2.618687 14 C 5.299629 4.552819 3.165946 3.178273 2.463247 15 S 6.908091 6.220184 4.737124 4.417063 4.130305 16 N 7.287458 6.029144 4.826076 5.160038 3.642230 17 C 8.495788 7.181641 6.106106 6.551456 4.837281 18 C 9.179966 7.979903 6.900749 7.346142 5.597589 19 O 10.324080 9.105845 8.076135 8.549501 6.756065 20 O 8.550660 7.505032 6.383050 6.771954 5.136611 21 H 3.328414 4.616181 5.817165 5.994705 6.960891 22 H 2.779264 4.072767 4.993853 4.889569 6.283921 23 H 2.156139 2.688709 4.054513 4.478751 5.117560 24 H 3.798874 3.951153 5.309887 6.252355 5.690240 25 H 1.095182 2.135030 2.616663 2.493617 3.930092 26 H 1.095929 2.178025 2.872869 3.249338 3.807464 27 H 2.164584 1.100398 2.120884 2.839608 2.991596 28 H 2.186041 1.093094 2.172877 3.290314 2.530370 29 H 3.960493 2.612242 2.088644 3.183023 1.014443 30 H 5.147169 4.068636 2.642422 2.601375 2.082431 31 H 4.608436 4.138529 2.792056 2.572036 2.567237 32 H 5.661932 4.932083 3.739314 3.989973 2.856579 33 H 7.456492 6.318625 4.966139 5.061913 3.935019 34 H 9.298998 7.964469 6.846133 7.186809 5.650698 35 H 8.397865 7.005793 6.121845 6.742107 4.818448 36 H 9.252854 8.274387 7.190048 7.578879 5.961728 37 H 6.608414 6.036205 4.521319 3.882959 4.263504 11 12 13 14 15 11 C 0.000000 12 C 1.540667 0.000000 13 O 2.416458 1.228413 0.000000 14 C 1.552569 2.568471 3.456368 0.000000 15 S 2.872989 3.506093 4.630035 1.844361 0.000000 16 N 2.457771 1.361744 2.280161 3.105930 3.284070 17 C 3.808914 2.440061 2.791506 4.354427 4.399213 18 C 4.575806 3.339314 3.592028 4.664817 4.562168 19 O 5.774858 4.485300 4.591632 5.851185 5.651845 20 O 4.126178 3.222286 3.605909 3.816112 3.758263 21 H 8.241314 9.341921 9.223626 8.568334 10.114781 22 H 7.418374 8.658646 8.735383 7.740102 9.125476 23 H 6.442876 7.385265 7.208650 7.150066 8.738201 24 H 7.110270 7.596435 6.967545 7.644671 9.478859 25 H 4.982298 6.287811 6.489007 5.274634 6.693463 26 H 5.003515 6.140275 6.137065 5.102085 6.744708 27 H 4.256485 5.108372 5.006853 5.237968 6.791479 28 H 3.977961 4.648741 4.305540 4.746837 6.523582 29 H 2.089939 2.389973 2.105385 3.145718 4.828438 30 H 1.097012 2.179876 3.163628 2.162434 2.931851 31 H 2.155331 3.469490 4.246862 1.090048 2.415998 32 H 2.190601 2.701740 3.331505 1.093367 2.388245 33 H 2.546559 2.035928 3.151762 2.834476 2.494986 34 H 4.542837 3.289125 3.728630 5.116294 4.864990 35 H 4.069238 2.545061 2.402498 4.848514 5.227416 36 H 5.011350 4.162628 4.446063 4.534617 4.385611 37 H 3.136932 4.122621 5.290498 2.404407 1.350704 16 17 18 19 20 16 N 0.000000 17 C 1.446370 0.000000 18 C 2.519140 1.526260 0.000000 19 O 3.641887 2.412293 1.208559 0.000000 20 O 2.700161 2.406035 1.353565 2.257305 0.000000 21 H 10.592009 11.770311 12.455935 13.575793 11.812314 22 H 9.811635 11.088998 11.854157 13.019051 11.224560 23 H 8.627648 9.757697 10.624295 11.728080 10.184467 24 H 8.957723 9.746989 10.258325 11.190785 9.757011 25 H 7.408687 8.713452 9.441353 10.620510 8.794403 26 H 7.372684 8.546780 9.056558 10.185073 8.296768 27 H 6.310174 7.442768 8.406077 9.514982 8.082662 28 H 5.987696 6.985882 7.700398 8.766608 7.250551 29 H 3.745567 4.713670 5.454935 6.541290 5.100609 30 H 2.707399 4.137239 5.098565 6.281255 4.793384 31 H 4.134819 5.423790 5.743978 6.924091 4.840734 32 H 3.273473 4.261727 4.265204 5.394019 3.235058 33 H 1.016239 2.123138 2.896053 4.004390 2.849251 34 H 2.098068 1.093911 2.125350 2.641503 3.184223 35 H 2.064778 1.093642 2.124076 2.771943 3.035827 36 H 3.670074 3.229165 1.874742 2.290114 0.976115 37 H 4.001025 5.272434 5.696755 6.802663 5.028585 21 22 23 24 25 21 H 0.000000 22 H 1.648664 0.000000 23 H 2.543135 2.371094 0.000000 24 H 4.246423 5.131170 3.580296 0.000000 25 H 3.528497 2.473177 2.588031 4.860704 0.000000 26 H 3.613066 3.309027 3.052573 3.745197 1.751861 27 H 4.717653 4.094301 2.385938 4.297180 2.547751 28 H 4.974323 4.763988 3.106544 3.256434 3.055514 29 H 7.127533 6.654577 5.192567 5.241973 4.457205 30 H 8.397342 7.398813 6.527255 7.702285 5.013623 31 H 7.777268 6.902374 6.578100 7.280588 4.473625 32 H 8.882974 8.228703 7.553561 7.533509 5.805994 33 H 10.774300 9.879768 8.915610 9.481784 7.442485 34 H 12.569950 11.807039 10.488185 10.684228 9.443086 35 H 11.588454 11.018829 9.492650 9.274256 8.728382 36 H 12.467361 11.936071 10.941535 10.306812 9.522859 37 H 9.695922 8.539401 8.355621 9.599521 6.195490 26 27 28 29 30 26 H 0.000000 27 H 3.076609 0.000000 28 H 2.500208 1.759951 0.000000 29 H 4.087453 3.102095 2.279081 0.000000 30 H 5.401089 4.305242 4.465837 2.840634 0.000000 31 H 4.346476 4.907515 4.485599 3.396555 2.572656 32 H 5.304612 5.722782 4.902592 3.251312 3.064043 33 H 7.516075 6.634890 6.420574 4.269758 2.573481 34 H 9.419959 8.129337 7.844955 5.595675 4.645933 35 H 8.490449 7.204532 6.684009 4.479540 4.483844 36 H 8.913277 8.909922 7.971655 5.896127 5.712943 37 H 6.575287 6.496504 6.554062 5.133734 2.770814 31 32 33 34 35 31 H 0.000000 32 H 1.775999 0.000000 33 H 3.837426 3.177536 0.000000 34 H 6.172178 5.155773 2.484459 0.000000 35 H 5.870109 4.692901 2.976143 1.766162 0.000000 36 H 5.493743 3.827165 3.767392 3.905386 3.789717 37 H 2.528085 3.296698 3.181006 5.614652 6.055305 36 37 36 H 0.000000 37 H 5.709264 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.091986 1.112414 0.125206 2 6 0 -5.107151 0.108731 -0.270540 3 6 0 -5.487476 -1.191244 0.433212 4 8 0 -6.602826 -1.455745 0.825868 5 8 0 -4.462614 -2.071023 0.535841 6 6 0 -3.690510 0.634415 0.035084 7 6 0 -2.543556 -0.095665 -0.674750 8 6 0 -1.251493 0.715449 -0.622373 9 8 0 -1.225653 1.937143 -0.762841 10 7 0 -0.114629 -0.009615 -0.422544 11 6 0 1.198068 0.595430 -0.503575 12 6 0 2.201439 -0.553974 -0.717520 13 8 0 1.850798 -1.727872 -0.627996 14 6 0 1.498568 1.406383 0.785814 15 16 0 2.904662 2.593142 0.658642 16 7 0 3.475548 -0.175190 -1.013347 17 6 0 4.555220 -1.137306 -0.988321 18 6 0 5.280273 -1.289149 0.346113 19 8 0 6.302856 -1.919438 0.479058 20 8 0 4.656744 -0.655440 1.366781 21 1 0 -7.016305 0.687786 0.155819 22 1 0 -6.110355 1.866825 -0.556372 23 1 0 -5.145474 -0.148298 -1.350332 24 1 0 -4.837393 -2.867595 0.958137 25 1 0 -3.659305 1.681950 -0.282907 26 1 0 -3.534551 0.639962 1.119846 27 1 0 -2.792562 -0.220317 -1.739331 28 1 0 -2.393275 -1.098894 -0.267564 29 1 0 -0.118594 -1.023439 -0.387338 30 1 0 1.222216 1.286120 -1.355514 31 1 0 0.602681 1.970260 1.045879 32 1 0 1.746254 0.735304 1.612709 33 1 0 3.706764 0.806286 -0.886911 34 1 0 5.309200 -0.889329 -1.741092 35 1 0 4.140302 -2.116401 -1.243799 36 1 0 5.194365 -0.831797 2.162182 37 1 0 2.254181 3.518625 -0.079434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6244116 0.0992582 0.0906220 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1691.1420679995 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13440430 A.U. after 11 cycles Convg = 0.6071D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000821914 RMS 0.000149487 Step number 44 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.03D-01 RLast= 2.24D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00094 0.00242 0.00302 0.00358 0.00468 Eigenvalues --- 0.00498 0.00749 0.00875 0.00942 0.01329 Eigenvalues --- 0.01547 0.01844 0.02091 0.02538 0.03009 Eigenvalues --- 0.03337 0.03469 0.03602 0.03956 0.03976 Eigenvalues --- 0.04167 0.04238 0.04260 0.04327 0.04720 Eigenvalues --- 0.04868 0.04969 0.05221 0.05472 0.05628 Eigenvalues --- 0.05695 0.05900 0.06126 0.07031 0.07278 Eigenvalues --- 0.07577 0.08886 0.09586 0.10786 0.12115 Eigenvalues --- 0.12753 0.12931 0.13826 0.14088 0.15086 Eigenvalues --- 0.15989 0.16019 0.16095 0.16223 0.16464 Eigenvalues --- 0.17206 0.18480 0.18899 0.19807 0.20396 Eigenvalues --- 0.21802 0.22236 0.22733 0.22830 0.23814 Eigenvalues --- 0.24259 0.24776 0.24965 0.25177 0.25467 Eigenvalues --- 0.25842 0.26428 0.27219 0.27584 0.28127 Eigenvalues --- 0.29818 0.31533 0.33455 0.34191 0.34221 Eigenvalues --- 0.34275 0.34316 0.34317 0.34370 0.34596 Eigenvalues --- 0.34662 0.34775 0.35145 0.36522 0.37690 Eigenvalues --- 0.38526 0.38859 0.39561 0.42235 0.43919 Eigenvalues --- 0.43963 0.45964 0.47831 0.59879 0.61018 Eigenvalues --- 0.63345 0.64406 0.68494 0.74592 0.76675 Eigenvalues --- 0.92051 0.92578 0.93783 0.94073 1.00358 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.46872 0.11759 0.23358 -0.19534 0.25898 DIIS coeff's: -0.28147 0.03425 -0.03712 0.12518 -0.12814 DIIS coeff's: -0.10852 0.01787 0.14716 -0.00868 -0.19973 DIIS coeff's: 0.31588 -0.09474 0.19070 0.08040 0.02740 DIIS coeff's: 0.02120 -0.07144 0.00532 0.03698 0.00875 DIIS coeff's: -0.01857 -0.04207 0.09586 Cosine: 0.684 > 0.500 Length: 14.688 GDIIS step was calculated using 28 of the last 44 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.182 Iteration 1 RMS(Cart)= 0.03423248 RMS(Int)= 0.00088999 Iteration 2 RMS(Cart)= 0.00111612 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76049 0.00005 -0.00008 -0.00002 -0.00010 2.76039 R2 1.92308 0.00001 -0.00003 -0.00000 -0.00003 1.92305 R3 1.92160 0.00001 -0.00002 -0.00000 -0.00003 1.92158 R4 2.88445 0.00004 -0.00002 -0.00002 -0.00004 2.88441 R5 2.91326 -0.00001 0.00022 -0.00001 0.00020 2.91346 R6 2.09877 0.00001 -0.00006 -0.00001 -0.00007 2.09871 R7 2.28973 -0.00002 -0.00004 0.00000 -0.00004 2.28969 R8 2.55978 0.00006 0.00007 0.00002 0.00010 2.55988 R9 1.84509 0.00002 -0.00000 -0.00000 -0.00001 1.84509 R10 2.89836 0.00003 0.00005 0.00003 0.00009 2.89845 R11 2.06959 -0.00003 -0.00003 -0.00001 -0.00003 2.06956 R12 2.07101 0.00001 -0.00001 0.00000 -0.00000 2.07100 R13 2.88459 0.00003 -0.00011 0.00003 -0.00008 2.88451 R14 2.07945 0.00001 -0.00006 0.00000 -0.00006 2.07939 R15 2.06565 -0.00003 0.00001 -0.00000 0.00000 2.06565 R16 2.32439 0.00003 0.00020 -0.00000 0.00020 2.32459 R17 2.57593 -0.00006 -0.00016 -0.00004 -0.00020 2.57573 R18 2.73575 -0.00016 0.00013 0.00000 0.00014 2.73588 R19 1.91702 0.00011 0.00001 0.00003 0.00004 1.91706 R20 2.91144 0.00029 -0.00043 0.00006 -0.00037 2.91107 R21 2.93393 0.00031 0.00106 -0.00004 0.00101 2.93494 R22 2.07305 -0.00006 -0.00011 -0.00000 -0.00012 2.07294 R23 2.32136 -0.00003 -0.00027 -0.00001 -0.00028 2.32108 R24 2.57332 -0.00006 0.00033 -0.00001 0.00031 2.57363 R25 3.48534 0.00016 -0.00052 0.00007 -0.00044 3.48489 R26 2.05989 -0.00004 0.00031 -0.00002 0.00029 2.06018 R27 2.06616 -0.00003 0.00011 -0.00002 0.00009 2.06625 R28 2.55246 0.00003 0.00025 -0.00000 0.00025 2.55271 R29 2.73324 -0.00010 -0.00008 -0.00005 -0.00012 2.73312 R30 1.92041 -0.00007 -0.00058 0.00000 -0.00058 1.91983 R31 2.88421 0.00009 -0.00022 0.00001 -0.00020 2.88401 R32 2.06719 0.00001 0.00020 0.00001 0.00020 2.06740 R33 2.06668 0.00002 0.00002 0.00001 0.00003 2.06671 R34 2.28385 0.00001 -0.00011 0.00000 -0.00011 2.28374 R35 2.55787 -0.00020 0.00006 0.00001 0.00007 2.55794 R36 1.84459 0.00002 0.00002 0.00000 0.00002 1.84461 A1 1.91113 0.00003 0.00026 0.00000 0.00026 1.91139 A2 1.91807 0.00005 0.00021 -0.00002 0.00019 1.91826 A3 1.88949 -0.00002 0.00013 0.00002 0.00015 1.88964 A4 1.86740 0.00006 0.00030 -0.00002 0.00028 1.86768 A5 1.90871 -0.00003 -0.00017 -0.00000 -0.00017 1.90854 A6 1.98137 -0.00001 0.00012 0.00002 0.00014 1.98151 A7 2.01305 -0.00004 -0.00053 0.00001 -0.00053 2.01252 A8 1.81580 0.00001 0.00028 0.00001 0.00030 1.81610 A9 1.87902 0.00000 0.00002 -0.00001 0.00001 1.87903 A10 2.17085 0.00006 0.00029 0.00001 0.00029 2.17114 A11 1.98183 0.00000 -0.00025 -0.00003 -0.00028 1.98155 A12 2.12953 -0.00006 -0.00003 0.00002 -0.00001 2.12952 A13 1.84651 0.00002 0.00003 -0.00002 0.00001 1.84652 A14 2.01874 0.00007 -0.00004 0.00001 -0.00003 2.01871 A15 1.87002 -0.00002 -0.00009 -0.00003 -0.00011 1.86991 A16 1.90575 -0.00002 -0.00003 -0.00001 -0.00004 1.90571 A17 1.87509 -0.00003 0.00022 -0.00001 0.00021 1.87529 A18 1.93273 -0.00002 0.00004 -0.00001 0.00003 1.93276 A19 1.85303 0.00002 -0.00011 0.00005 -0.00006 1.85297 A20 1.94353 -0.00012 -0.00006 -0.00003 -0.00009 1.94344 A21 1.90969 0.00000 0.00011 -0.00004 0.00007 1.90976 A22 1.94689 0.00002 -0.00014 -0.00001 -0.00015 1.94673 A23 1.85973 0.00003 0.00015 -0.00001 0.00014 1.85987 A24 1.93749 0.00007 -0.00009 0.00006 -0.00003 1.93746 A25 1.86244 -0.00000 0.00006 0.00003 0.00009 1.86253 A26 2.14318 -0.00006 -0.00057 0.00001 -0.00055 2.14263 A27 2.01344 0.00023 -0.00012 0.00001 -0.00010 2.01335 A28 2.12649 -0.00018 0.00066 -0.00002 0.00065 2.12714 A29 2.12437 -0.00036 0.00133 0.00005 0.00148 2.12585 A30 2.13343 0.00021 -0.00114 -0.00006 -0.00111 2.13232 A31 2.00774 0.00014 -0.00036 -0.00003 -0.00029 2.00744 A32 1.86137 -0.00025 0.00028 -0.00002 0.00021 1.86158 A33 1.92551 -0.00043 0.00366 -0.00004 0.00362 1.92913 A34 1.90346 0.00012 -0.00033 0.00001 -0.00029 1.90318 A35 1.95946 0.00082 -0.00262 0.00009 -0.00252 1.95695 A36 1.92574 -0.00011 -0.00134 -0.00003 -0.00135 1.92439 A37 1.88792 -0.00016 0.00033 -0.00002 0.00037 1.88829 A38 2.11404 -0.00023 0.00114 -0.00003 0.00110 2.11514 A39 2.01750 0.00049 -0.00133 0.00009 -0.00125 2.01625 A40 2.15163 -0.00026 0.00022 -0.00006 0.00015 2.15178 A41 2.01129 0.00041 -0.00144 0.00002 -0.00142 2.00988 A42 1.88521 -0.00007 0.00074 0.00003 0.00078 1.88599 A43 1.92980 -0.00005 0.00047 -0.00007 0.00041 1.93020 A44 1.88617 -0.00033 0.00229 -0.00010 0.00218 1.88835 A45 1.84874 0.00003 -0.00057 0.00003 -0.00054 1.84820 A46 1.89996 -0.00001 -0.00153 0.00009 -0.00145 1.89851 A47 1.68244 -0.00040 -0.00165 -0.00012 -0.00177 1.68067 A48 2.10556 -0.00002 0.00134 0.00001 0.00156 2.10712 A49 2.04260 -0.00004 0.00143 0.00003 0.00168 2.04428 A50 2.06060 0.00009 0.00012 0.00011 0.00046 2.06106 A51 2.02185 0.00031 -0.00029 0.00000 -0.00029 2.02157 A52 1.93030 -0.00008 0.00079 -0.00000 0.00078 1.93108 A53 1.88418 -0.00007 -0.00070 0.00002 -0.00068 1.88349 A54 1.87211 -0.00008 -0.00010 0.00002 -0.00008 1.87204 A55 1.87068 -0.00011 0.00067 -0.00004 0.00064 1.87132 A56 1.87936 0.00002 -0.00038 -0.00001 -0.00040 1.87896 A57 2.15317 -0.00011 0.00006 0.00001 0.00007 2.15325 A58 1.97564 0.00013 -0.00019 0.00001 -0.00018 1.97546 A59 2.15434 -0.00002 0.00013 -0.00002 0.00012 2.15446 A60 1.85058 0.00001 0.00021 0.00002 0.00024 1.85082 D1 -0.69373 0.00000 0.00177 0.00012 0.00189 -0.69184 D2 -2.88539 0.00003 0.00234 0.00012 0.00247 -2.88292 D3 1.29916 0.00005 0.00236 0.00013 0.00249 1.30166 D4 -2.76707 -0.00002 0.00132 0.00011 0.00143 -2.76565 D5 1.32446 0.00000 0.00189 0.00011 0.00200 1.32646 D6 -0.77418 0.00002 0.00191 0.00012 0.00203 -0.77215 D7 0.41131 -0.00001 -0.00492 -0.00009 -0.00501 0.40630 D8 -2.77690 -0.00005 -0.00487 -0.00010 -0.00497 -2.78187 D9 2.53869 -0.00002 -0.00527 -0.00010 -0.00537 2.53332 D10 -0.64952 -0.00006 -0.00522 -0.00011 -0.00533 -0.65485 D11 -1.69075 -0.00003 -0.00534 -0.00011 -0.00545 -1.69620 D12 1.40422 -0.00007 -0.00529 -0.00012 -0.00540 1.39882 D13 -2.84410 0.00004 -0.00029 0.00004 -0.00025 -2.84435 D14 -0.75420 0.00002 -0.00010 0.00002 -0.00008 -0.75428 D15 1.24561 0.00002 -0.00028 0.00006 -0.00023 1.24538 D16 1.33406 0.00000 -0.00018 0.00007 -0.00012 1.33395 D17 -2.85922 -0.00002 0.00001 0.00004 0.00005 -2.85917 D18 -0.85941 -0.00001 -0.00018 0.00008 -0.00010 -0.85951 D19 -0.68390 0.00001 -0.00024 0.00006 -0.00018 -0.68409 D20 1.40600 -0.00000 -0.00005 0.00003 -0.00002 1.40598 D21 -2.87738 -0.00000 -0.00024 0.00007 -0.00016 -2.87754 D22 -3.09455 0.00002 -0.00035 -0.00002 -0.00037 -3.09493 D23 0.00166 -0.00002 -0.00029 -0.00003 -0.00032 0.00134 D24 2.86740 -0.00003 0.00218 0.00003 0.00221 2.86960 D25 0.81611 -0.00000 0.00197 0.00008 0.00205 0.81816 D26 -1.24055 -0.00001 0.00191 0.00008 0.00199 -1.23857 D27 0.78027 -0.00002 0.00215 0.00006 0.00221 0.78248 D28 -1.27102 0.00001 0.00194 0.00012 0.00206 -1.26897 D29 2.95550 -0.00000 0.00188 0.00011 0.00199 2.95749 D30 -1.23617 -0.00002 0.00214 0.00001 0.00215 -1.23401 D31 2.99573 0.00001 0.00193 0.00007 0.00200 2.99772 D32 0.93907 0.00000 0.00187 0.00006 0.00193 0.94100 D33 -0.69466 0.00001 -0.00289 -0.00019 -0.00308 -0.69774 D34 2.45908 -0.00000 -0.00318 -0.00027 -0.00344 2.45563 D35 1.38665 -0.00004 -0.00271 -0.00026 -0.00296 1.38368 D36 -1.74280 -0.00005 -0.00299 -0.00034 -0.00333 -1.74613 D37 -2.87516 0.00001 -0.00259 -0.00019 -0.00279 -2.87795 D38 0.27857 0.00000 -0.00288 -0.00028 -0.00315 0.27542 D39 3.01468 0.00001 -0.00073 0.00013 -0.00060 3.01408 D40 0.08387 0.00002 -0.00139 0.00035 -0.00103 0.08284 D41 -0.11489 -0.00000 -0.00100 0.00005 -0.00096 -0.11585 D42 -3.04571 0.00001 -0.00166 0.00027 -0.00139 -3.04709 D43 -2.80407 0.00022 0.00561 -0.00002 0.00558 -2.79849 D44 1.34671 -0.00037 0.00647 -0.00010 0.00639 1.35310 D45 -0.72450 0.00001 0.00400 -0.00006 0.00394 -0.72056 D46 0.14094 0.00022 0.00612 -0.00024 0.00587 0.14681 D47 -1.99147 -0.00037 0.00699 -0.00032 0.00668 -1.98479 D48 2.22051 0.00001 0.00451 -0.00028 0.00423 2.22474 D49 -0.15442 0.00014 -0.00954 0.00007 -0.00946 -0.16388 D50 2.98167 0.00009 -0.00897 0.00028 -0.00869 2.97297 D51 1.95644 -0.00007 -0.00644 0.00007 -0.00635 1.95008 D52 -1.19066 -0.00012 -0.00587 0.00027 -0.00558 -1.19625 D53 -2.21944 0.00019 -0.00858 0.00009 -0.00851 -2.22795 D54 0.91664 0.00015 -0.00801 0.00029 -0.00774 0.90890 D55 -2.86492 0.00042 0.07714 -0.00012 0.07705 -2.78788 D56 -0.75442 0.00021 0.07968 -0.00021 0.07950 -0.67492 D57 1.32285 0.00013 0.07854 -0.00012 0.07844 1.40129 D58 1.34474 0.00049 0.07613 -0.00012 0.07599 1.42073 D59 -2.82794 0.00028 0.07866 -0.00021 0.07844 -2.74950 D60 -0.75067 0.00020 0.07753 -0.00012 0.07739 -0.67328 D61 -0.78424 0.00022 0.07919 -0.00013 0.07905 -0.70520 D62 1.32626 0.00001 0.08173 -0.00022 0.08150 1.40775 D63 -2.87966 -0.00007 0.08059 -0.00013 0.08044 -2.79921 D64 2.93740 0.00026 0.00170 0.00006 0.00172 2.93912 D65 0.20839 0.00016 -0.00792 -0.00039 -0.00826 0.20013 D66 -0.20983 0.00021 0.00227 0.00027 0.00251 -0.20732 D67 -2.93884 0.00011 -0.00734 -0.00018 -0.00747 -2.94631 D68 1.30441 0.00001 -0.03808 0.00015 -0.03793 1.26649 D69 -0.80557 0.00008 -0.03979 0.00016 -0.03961 -0.84518 D70 -2.83942 0.00023 -0.03878 0.00009 -0.03871 -2.87813 D71 -1.57688 0.00001 -0.01785 0.00000 -0.01784 -1.59472 D72 2.57181 -0.00005 -0.01813 -0.00003 -0.01816 2.55365 D73 0.51983 0.00001 -0.01769 -0.00003 -0.01772 0.50211 D74 1.14800 0.00008 -0.00793 0.00044 -0.00749 1.14051 D75 -0.98650 0.00001 -0.00821 0.00041 -0.00781 -0.99430 D76 -3.03848 0.00008 -0.00777 0.00041 -0.00736 -3.04584 D77 -2.97052 -0.00002 -0.00482 -0.00008 -0.00489 -2.97541 D78 0.17950 0.00002 -0.00542 -0.00026 -0.00567 0.17383 D79 -0.80548 0.00003 -0.00406 -0.00006 -0.00413 -0.80961 D80 2.34454 0.00007 -0.00466 -0.00024 -0.00491 2.33963 D81 1.20866 -0.00004 -0.00423 -0.00008 -0.00431 1.20435 D82 -1.92450 -0.00000 -0.00483 -0.00026 -0.00509 -1.92959 D83 3.12506 0.00000 0.00044 0.00014 0.00058 3.12564 D84 -0.00810 0.00004 -0.00016 -0.00004 -0.00020 -0.00830 Item Value Threshold Converged? Maximum Force 0.000822 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.227436 0.010000 NO RMS Displacement 0.034276 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460735 0.000000 3 C 2.401679 1.526363 0.000000 4 O 2.710182 2.426408 1.211649 0.000000 5 O 3.600574 2.411648 1.354631 2.245727 0.000000 6 C 2.450141 1.541738 2.592056 3.669570 2.858708 7 C 3.832836 2.603409 3.330347 4.535861 3.007546 8 C 4.914272 3.919251 4.762683 5.952131 4.405401 9 O 5.016101 4.319591 5.420121 6.552681 5.313079 10 N 6.105299 4.995347 5.564415 6.759601 4.903317 11 C 7.335977 6.328640 6.980874 8.171245 6.340040 12 C 8.499835 7.350481 7.796274 8.978512 6.943264 13 O 8.468455 7.204652 7.430275 8.577143 6.423874 14 C 7.633740 6.822359 7.465787 8.594011 6.909731 15 S 9.073978 8.391167 9.173234 10.296774 8.701087 16 N 9.718496 8.616423 9.130799 10.318865 8.301650 17 C 10.938924 9.767828 10.140749 11.306162 9.190733 18 C 11.643713 10.518118 10.789578 11.914543 9.799232 19 O 12.783246 11.631073 11.833204 12.938820 10.788991 20 O 10.999252 9.967122 10.243586 11.342966 9.312779 21 H 1.017635 2.040209 2.438061 2.283160 3.778475 22 H 1.016854 2.044337 3.273975 3.631956 4.406406 23 H 2.159302 1.110587 2.094403 2.929651 2.776076 24 H 4.256143 3.231118 1.873095 2.264451 0.976378 25 H 2.531362 2.138087 3.479669 4.441648 3.925134 26 H 2.784161 2.165347 2.763319 3.724235 2.927578 27 H 4.017792 2.761877 3.596287 4.758829 3.374022 28 H 4.326384 2.969506 3.172140 4.361843 2.421382 29 H 6.361251 5.113866 5.428416 6.604531 4.556960 30 H 7.466099 6.529940 7.371479 8.571836 6.865244 31 H 6.800455 6.129983 6.851754 7.939970 6.454154 32 H 8.067909 7.212402 7.654453 8.743050 6.971435 33 H 9.854093 8.860237 9.497374 10.688720 8.773917 34 H 11.716246 10.556025 11.005307 12.185955 10.089744 35 H 10.811342 9.555324 9.807471 10.950627 8.774599 36 H 11.676783 10.673017 10.880298 11.942701 9.929979 37 H 8.558171 7.994296 8.966788 10.085384 8.667415 6 7 8 9 10 6 C 0.000000 7 C 1.533794 0.000000 8 C 2.527297 1.526415 0.000000 9 O 2.900264 2.423933 1.230120 0.000000 10 N 3.660874 2.443300 1.363019 2.267572 0.000000 11 C 4.918407 3.809182 2.456357 2.784893 1.447766 12 C 6.056246 4.765853 3.679659 4.237879 2.397481 13 O 6.060074 4.688794 3.950617 4.789537 2.620803 14 C 5.307946 4.560485 3.174541 3.190389 2.466848 15 S 6.859167 6.184339 4.696473 4.351646 4.118663 16 N 7.285192 6.025759 4.823655 5.158477 3.641240 17 C 8.495882 7.180453 6.105572 6.551024 4.838628 18 C 9.198278 7.996950 6.913947 7.355321 5.612647 19 O 10.341692 9.121441 8.088139 8.558056 6.769551 20 O 8.585709 7.539334 6.409213 6.789838 5.164776 21 H 3.328197 4.616343 5.817541 5.996002 6.959619 22 H 2.780226 4.073653 4.996001 4.892595 6.285119 23 H 2.156212 2.688864 4.055492 4.479854 5.118080 24 H 3.799274 3.950170 5.308112 6.251640 5.686038 25 H 1.095164 2.135213 2.617652 2.495036 3.930315 26 H 1.095927 2.178084 2.871778 3.249127 3.804368 27 H 2.164649 1.100365 2.120928 2.838234 2.992911 28 H 2.185972 1.093096 2.172820 3.290378 2.529701 29 H 3.957500 2.610911 2.087945 3.182981 1.014464 30 H 5.147334 4.068831 2.642423 2.602095 2.082240 31 H 4.591556 4.121023 2.789447 2.605610 2.544110 32 H 5.739568 4.998742 3.797805 4.045564 2.897897 33 H 7.454855 6.314864 4.963111 5.059126 3.934041 34 H 9.291035 7.953479 6.838422 7.180831 5.645931 35 H 8.392804 7.000934 6.118324 6.740016 4.815646 36 H 9.295824 8.315720 7.220897 7.600148 5.993645 37 H 6.490185 5.933581 4.421743 3.758821 4.203084 11 12 13 14 15 11 C 0.000000 12 C 1.540472 0.000000 13 O 2.416894 1.228264 0.000000 14 C 1.553105 2.566583 3.452429 0.000000 15 S 2.871944 3.552564 4.679125 1.844126 0.000000 16 N 2.456775 1.361908 2.280272 3.105270 3.352331 17 C 3.808875 2.441227 2.793311 4.353560 4.486496 18 C 4.581894 3.348777 3.608212 4.666649 4.662891 19 O 5.780097 4.492566 4.604163 5.853482 5.758515 20 O 4.137980 3.239558 3.635551 3.819102 3.850742 21 H 8.241606 9.340193 9.222562 8.576152 10.057629 22 H 7.421830 8.659856 8.737549 7.752387 9.059479 23 H 6.444674 7.384303 7.209734 7.159119 8.689932 24 H 7.105773 7.589677 6.960550 7.646008 9.464766 25 H 4.984458 6.288421 6.490837 5.285888 6.630685 26 H 5.001507 6.137962 6.134958 5.108084 6.700716 27 H 4.258039 5.107350 5.009603 5.245949 6.751573 28 H 3.977340 4.646461 4.304931 4.752540 6.505719 29 H 2.089835 2.390417 2.108109 3.146395 4.835499 30 H 1.096950 2.178672 3.165313 2.163138 2.898759 31 H 2.156492 3.457104 4.214728 1.090200 2.417615 32 H 2.191407 2.672063 3.313438 1.093414 2.387627 33 H 2.545774 2.036843 3.152705 2.839464 2.566425 34 H 4.540921 3.286862 3.723967 5.120147 4.956627 35 H 4.066170 2.541924 2.397815 4.840297 5.304131 36 H 5.024204 4.180037 4.477194 4.538383 4.478459 37 H 3.111843 4.146267 5.305418 2.402469 1.350835 16 17 18 19 20 16 N 0.000000 17 C 1.446305 0.000000 18 C 2.518767 1.526152 0.000000 19 O 3.641838 2.412193 1.208502 0.000000 20 O 2.698846 2.405829 1.353601 2.257359 0.000000 21 H 10.589351 11.769631 12.474968 13.594300 11.849389 22 H 9.811281 11.090019 11.871826 13.036023 11.257586 23 H 8.624155 9.755590 10.641311 11.743506 10.219873 24 H 8.951134 9.743565 10.282050 11.213894 9.805539 25 H 7.407858 8.714391 9.457413 10.635989 8.824231 26 H 7.370838 8.548105 9.077248 10.205786 8.334659 27 H 6.305375 7.439412 8.419834 9.526750 8.113071 28 H 5.984364 6.985375 7.721595 8.786274 7.292088 29 H 3.745650 4.716710 5.475215 6.559404 5.137285 30 H 2.701927 4.132191 5.094672 6.277089 4.790724 31 H 4.140840 5.421536 5.736100 6.915266 4.828754 32 H 3.219311 4.202582 4.206989 5.336546 3.182636 33 H 1.015933 2.123115 2.892916 4.003350 2.840427 34 H 2.098647 1.094019 2.125276 2.642588 3.182667 35 H 2.064236 1.093657 2.124473 2.770891 3.038120 36 H 3.668944 3.229111 1.874940 2.290457 0.976125 37 H 4.066877 5.356797 5.793971 6.910178 5.113625 21 22 23 24 25 21 H 0.000000 22 H 1.648733 0.000000 23 H 2.544282 2.370729 0.000000 24 H 4.246368 5.131313 3.578732 0.000000 25 H 3.528452 2.474392 2.588002 4.861046 0.000000 26 H 3.611998 3.310005 3.052618 3.746968 1.751807 27 H 4.719127 4.094961 2.387079 4.296893 2.547150 28 H 4.973209 4.763912 3.105255 3.254259 3.055702 29 H 7.123989 6.653733 5.191516 5.234834 4.455913 30 H 8.399060 7.403153 6.530152 7.698721 5.015639 31 H 7.761258 6.906534 6.568401 7.226814 4.477538 32 H 8.963561 8.308550 7.625106 7.603707 5.882087 33 H 10.772362 9.879332 8.911174 9.477719 7.441644 34 H 12.560052 11.799152 10.474095 10.670237 9.436706 35 H 11.582507 11.016227 9.487967 9.261832 8.725512 36 H 12.513968 11.976775 10.985214 10.368593 9.559168 37 H 9.566464 8.404207 8.235088 9.511598 6.065315 26 27 28 29 30 26 H 0.000000 27 H 3.076761 0.000000 28 H 2.500790 1.759988 0.000000 29 H 4.082358 3.103472 2.276571 0.000000 30 H 5.398962 4.306739 4.465091 2.841468 0.000000 31 H 4.313590 4.902594 4.450018 3.357457 2.607355 32 H 5.387564 5.780621 4.968543 3.286671 3.056503 33 H 7.516406 6.627807 6.417949 4.270150 2.563169 34 H 9.415437 8.113521 7.834260 5.591018 4.637806 35 H 8.484119 7.200663 6.677788 4.477260 4.481535 36 H 8.960166 8.946690 8.021756 5.937542 5.710537 37 H 6.464147 6.390206 6.469243 5.089230 2.723453 31 32 33 34 35 31 H 0.000000 32 H 1.775239 0.000000 33 H 3.863964 3.124253 0.000000 34 H 6.184689 5.098807 2.487730 0.000000 35 H 5.850983 4.633877 2.975831 1.766006 0.000000 36 H 5.478686 3.781189 3.759251 3.904289 3.791848 37 H 2.543844 3.299554 3.267549 5.714582 6.120830 36 37 36 H 0.000000 37 H 5.798453 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.088772 1.107236 0.115275 2 6 0 -5.103670 0.101798 -0.275128 3 6 0 -5.484634 -1.195336 0.433457 4 8 0 -6.599170 -1.456547 0.830536 5 8 0 -4.461133 -2.076888 0.535130 6 6 0 -3.687345 0.628492 0.030769 7 6 0 -2.539334 -0.104709 -0.674220 8 6 0 -1.246525 0.705026 -0.620207 9 8 0 -1.219191 1.926083 -0.766729 10 7 0 -0.111677 -0.020453 -0.411350 11 6 0 1.203198 0.580359 -0.489805 12 6 0 2.203478 -0.572036 -0.700705 13 8 0 1.852606 -1.744958 -0.601832 14 6 0 1.508990 1.391915 0.798606 15 16 0 2.836435 2.660785 0.629314 16 7 0 3.476694 -0.195745 -1.004219 17 6 0 4.556963 -1.157130 -0.980640 18 6 0 5.304198 -1.285255 0.343884 19 8 0 6.326487 -1.916910 0.472011 20 8 0 4.701000 -0.627839 1.361820 21 1 0 -7.013020 0.682680 0.148441 22 1 0 -6.107360 1.858193 -0.570078 23 1 0 -5.140291 -0.159402 -1.353941 24 1 0 -4.835998 -2.871434 0.961142 25 1 0 -3.655578 1.674753 -0.291276 26 1 0 -3.533241 0.638364 1.115763 27 1 0 -2.785605 -0.231781 -1.739118 28 1 0 -2.391371 -1.107036 -0.263969 29 1 0 -0.118448 -1.034057 -0.370116 30 1 0 1.231707 1.269029 -1.343164 31 1 0 0.592723 1.896687 1.105518 32 1 0 1.831375 0.726978 1.604511 33 1 0 3.708445 0.787047 -0.892279 34 1 0 5.298402 -0.923109 -1.750301 35 1 0 4.137509 -2.140267 -1.212129 36 1 0 5.251522 -0.789882 2.151432 37 1 0 2.115848 3.531139 -0.110952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6181127 0.0993177 0.0904508 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.3371538653 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13434707 A.U. after 11 cycles Convg = 0.9218D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001827574 RMS 0.000338690 Step number 45 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.13D+00 RLast= 2.50D-01 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00096 0.00237 0.00304 0.00335 0.00470 Eigenvalues --- 0.00501 0.00744 0.00874 0.00949 0.01362 Eigenvalues --- 0.01532 0.01851 0.02052 0.02575 0.03013 Eigenvalues --- 0.03417 0.03491 0.03589 0.03955 0.03978 Eigenvalues --- 0.04186 0.04244 0.04312 0.04333 0.04721 Eigenvalues --- 0.04900 0.04977 0.05170 0.05475 0.05607 Eigenvalues --- 0.05690 0.05898 0.06130 0.07037 0.07271 Eigenvalues --- 0.07615 0.08894 0.09580 0.10787 0.12115 Eigenvalues --- 0.12750 0.12939 0.13827 0.14101 0.15081 Eigenvalues --- 0.15990 0.16023 0.16099 0.16223 0.16460 Eigenvalues --- 0.17311 0.18491 0.18906 0.19851 0.20275 Eigenvalues --- 0.21806 0.22200 0.22657 0.22788 0.23857 Eigenvalues --- 0.24149 0.24452 0.24877 0.25176 0.25409 Eigenvalues --- 0.25906 0.26153 0.27062 0.27581 0.27917 Eigenvalues --- 0.29437 0.31445 0.33263 0.34194 0.34221 Eigenvalues --- 0.34272 0.34314 0.34317 0.34362 0.34591 Eigenvalues --- 0.34648 0.34748 0.35165 0.36337 0.37446 Eigenvalues --- 0.38584 0.38855 0.39707 0.42108 0.43917 Eigenvalues --- 0.43971 0.45930 0.47406 0.59930 0.61028 Eigenvalues --- 0.63306 0.64492 0.68478 0.74493 0.76675 Eigenvalues --- 0.92007 0.92561 0.93760 0.94077 1.00351 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.05141 0.58056 0.36804 Cosine: 0.991 > 0.500 Length: 1.011 GDIIS step was calculated using 3 of the last 45 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.01754779 RMS(Int)= 0.00013270 Iteration 2 RMS(Cart)= 0.00019873 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76039 0.00004 0.00016 -0.00030 -0.00013 2.76026 R2 1.92305 0.00001 0.00005 -0.00010 -0.00005 1.92300 R3 1.92158 0.00000 0.00004 -0.00009 -0.00005 1.92153 R4 2.88441 0.00005 0.00009 -0.00013 -0.00004 2.88436 R5 2.91346 0.00001 -0.00015 0.00008 -0.00007 2.91339 R6 2.09871 0.00001 0.00006 -0.00006 -0.00001 2.09870 R7 2.28969 -0.00000 0.00004 -0.00009 -0.00005 2.28963 R8 2.55988 0.00005 -0.00017 0.00045 0.00029 2.56017 R9 1.84509 0.00002 0.00007 -0.00023 -0.00016 1.84492 R10 2.89845 0.00001 -0.00022 0.00017 -0.00005 2.89840 R11 2.06956 -0.00002 0.00001 -0.00005 -0.00004 2.06952 R12 2.07100 0.00002 -0.00002 0.00003 0.00002 2.07102 R13 2.88451 0.00008 0.00021 -0.00046 -0.00025 2.88426 R14 2.07939 0.00001 0.00005 0.00008 0.00013 2.07952 R15 2.06565 -0.00004 0.00003 -0.00004 -0.00001 2.06564 R16 2.32459 -0.00020 -0.00010 0.00017 0.00007 2.32467 R17 2.57573 -0.00020 0.00001 -0.00002 -0.00001 2.57572 R18 2.73588 -0.00042 -0.00016 -0.00049 -0.00065 2.73523 R19 1.91706 0.00006 -0.00008 0.00009 0.00001 1.91707 R20 2.91107 -0.00080 0.00028 -0.00108 -0.00080 2.91027 R21 2.93494 0.00003 -0.00009 0.00048 0.00039 2.93533 R22 2.07294 -0.00012 0.00005 -0.00005 -0.00000 2.07293 R23 2.32108 -0.00016 0.00007 -0.00004 0.00003 2.32111 R24 2.57363 0.00006 -0.00011 -0.00012 -0.00023 2.57340 R25 3.48489 -0.00055 -0.00030 0.00090 0.00061 3.48550 R26 2.06018 -0.00018 -0.00021 -0.00008 -0.00029 2.05989 R27 2.06625 0.00004 0.00001 -0.00010 -0.00010 2.06616 R28 2.55271 -0.00002 -0.00013 -0.00005 -0.00018 2.55253 R29 2.73312 -0.00016 0.00011 -0.00055 -0.00043 2.73269 R30 1.91983 0.00010 0.00028 -0.00016 0.00012 1.91996 R31 2.88401 0.00006 0.00023 -0.00012 0.00011 2.88412 R32 2.06740 0.00001 -0.00015 0.00010 -0.00005 2.06734 R33 2.06671 -0.00002 -0.00001 0.00003 0.00002 2.06673 R34 2.28374 -0.00001 0.00007 -0.00002 0.00005 2.28379 R35 2.55794 -0.00015 -0.00014 0.00013 -0.00001 2.55792 R36 1.84461 0.00002 0.00005 -0.00024 -0.00018 1.84443 A1 1.91139 0.00002 -0.00025 0.00063 0.00038 1.91177 A2 1.91826 0.00003 -0.00015 0.00039 0.00024 1.91850 A3 1.88964 -0.00001 -0.00023 0.00061 0.00038 1.89002 A4 1.86768 0.00003 -0.00032 0.00076 0.00044 1.86813 A5 1.90854 -0.00003 0.00010 0.00001 0.00011 1.90865 A6 1.98151 0.00000 -0.00019 0.00039 0.00020 1.98172 A7 2.01252 0.00001 0.00049 -0.00101 -0.00052 2.01200 A8 1.81610 0.00000 -0.00026 0.00045 0.00019 1.81629 A9 1.87903 -0.00001 0.00017 -0.00059 -0.00042 1.87861 A10 2.17114 0.00004 -0.00034 0.00076 0.00041 2.17156 A11 1.98155 0.00004 0.00032 -0.00063 -0.00031 1.98125 A12 2.12952 -0.00008 0.00001 -0.00013 -0.00012 2.12941 A13 1.84652 0.00001 0.00002 -0.00004 -0.00002 1.84650 A14 2.01871 0.00012 -0.00005 0.00024 0.00019 2.01890 A15 1.86991 -0.00003 0.00014 -0.00038 -0.00023 1.86967 A16 1.90571 -0.00004 0.00009 -0.00000 0.00009 1.90580 A17 1.87529 -0.00007 -0.00001 -0.00018 -0.00020 1.87510 A18 1.93276 -0.00002 -0.00007 0.00023 0.00016 1.93291 A19 1.85297 0.00003 -0.00010 0.00005 -0.00005 1.85292 A20 1.94344 -0.00014 0.00022 -0.00016 0.00006 1.94350 A21 1.90976 -0.00001 0.00017 -0.00035 -0.00018 1.90958 A22 1.94673 0.00003 0.00004 0.00033 0.00037 1.94710 A23 1.85987 0.00003 0.00006 -0.00022 -0.00016 1.85971 A24 1.93746 0.00010 -0.00025 0.00033 0.00008 1.93755 A25 1.86253 -0.00001 -0.00025 0.00003 -0.00022 1.86232 A26 2.14263 0.00023 0.00053 -0.00015 0.00038 2.14302 A27 2.01335 0.00043 -0.00012 0.00131 0.00119 2.01454 A28 2.12714 -0.00066 -0.00043 -0.00114 -0.00157 2.12557 A29 2.12585 -0.00116 -0.00063 -0.00369 -0.00431 2.12154 A30 2.13232 0.00055 0.00128 -0.00068 0.00061 2.13293 A31 2.00744 0.00060 0.00055 0.00104 0.00160 2.00904 A32 1.86158 0.00100 -0.00007 0.00088 0.00081 1.86239 A33 1.92913 0.00036 -0.00113 -0.00069 -0.00182 1.92731 A34 1.90318 -0.00029 -0.00001 -0.00002 -0.00003 1.90315 A35 1.95695 -0.00127 0.00126 0.00114 0.00240 1.95934 A36 1.92439 -0.00003 0.00034 -0.00113 -0.00079 1.92359 A37 1.88829 0.00025 -0.00041 -0.00021 -0.00061 1.88768 A38 2.11514 0.00097 -0.00038 0.00040 0.00002 2.11516 A39 2.01625 -0.00171 0.00059 -0.00094 -0.00035 2.01590 A40 2.15178 0.00075 -0.00021 0.00054 0.00033 2.15211 A41 2.00988 -0.00183 0.00049 -0.00032 0.00017 2.01005 A42 1.88599 0.00063 0.00007 -0.00009 -0.00002 1.88597 A43 1.93020 0.00080 -0.00018 0.00103 0.00085 1.93105 A44 1.88835 0.00070 -0.00123 -0.00004 -0.00127 1.88708 A45 1.84820 0.00001 0.00024 -0.00035 -0.00011 1.84809 A46 1.89851 -0.00028 0.00061 -0.00025 0.00036 1.89886 A47 1.68067 -0.00041 0.00023 -0.00075 -0.00052 1.68015 A48 2.10712 0.00019 -0.00088 0.00070 -0.00017 2.10695 A49 2.04428 -0.00027 -0.00066 0.00033 -0.00032 2.04396 A50 2.06106 0.00011 -0.00040 0.00161 0.00122 2.06227 A51 2.02157 0.00016 0.00041 0.00044 0.00085 2.02241 A52 1.93108 -0.00002 -0.00057 0.00004 -0.00054 1.93054 A53 1.88349 -0.00011 0.00044 -0.00019 0.00024 1.88374 A54 1.87204 -0.00004 0.00006 -0.00009 -0.00003 1.87200 A55 1.87132 -0.00002 -0.00055 -0.00017 -0.00071 1.87060 A56 1.87896 0.00003 0.00021 -0.00005 0.00016 1.87912 A57 2.15325 -0.00008 -0.00016 0.00017 0.00001 2.15325 A58 1.97546 0.00003 0.00021 -0.00012 0.00009 1.97554 A59 2.15446 0.00005 -0.00005 -0.00004 -0.00010 2.15436 A60 1.85082 -0.00004 -0.00016 -0.00002 -0.00018 1.85064 D1 -0.69184 0.00002 -0.00179 0.00332 0.00153 -0.69031 D2 -2.88292 0.00000 -0.00225 0.00406 0.00182 -2.88110 D3 1.30166 0.00004 -0.00241 0.00455 0.00214 1.30380 D4 -2.76565 0.00000 -0.00127 0.00195 0.00069 -2.76496 D5 1.32646 -0.00001 -0.00172 0.00269 0.00098 1.32744 D6 -0.77215 0.00002 -0.00188 0.00318 0.00130 -0.77085 D7 0.40630 -0.00001 0.00517 -0.00964 -0.00447 0.40183 D8 -2.78187 -0.00005 0.00491 -0.00957 -0.00466 -2.78653 D9 2.53332 -0.00002 0.00537 -0.00972 -0.00435 2.52897 D10 -0.65485 -0.00006 0.00511 -0.00965 -0.00454 -0.65939 D11 -1.69620 -0.00002 0.00566 -0.01068 -0.00501 -1.70121 D12 1.39882 -0.00006 0.00541 -0.01061 -0.00520 1.39361 D13 -2.84435 0.00005 -0.00007 0.00162 0.00155 -2.84280 D14 -0.75428 0.00002 -0.00001 0.00126 0.00125 -0.75303 D15 1.24538 0.00002 -0.00001 0.00113 0.00112 1.24650 D16 1.33395 0.00003 -0.00006 0.00131 0.00125 1.33520 D17 -2.85917 -0.00000 -0.00000 0.00095 0.00095 -2.85822 D18 -0.85951 -0.00000 0.00000 0.00082 0.00082 -0.85869 D19 -0.68409 0.00003 -0.00013 0.00173 0.00160 -0.68249 D20 1.40598 -0.00001 -0.00008 0.00138 0.00130 1.40728 D21 -2.87754 -0.00001 -0.00008 0.00124 0.00117 -2.87638 D22 -3.09493 0.00002 0.00038 -0.00048 -0.00009 -3.09502 D23 0.00134 -0.00002 0.00012 -0.00038 -0.00026 0.00108 D24 2.86960 -0.00005 -0.00146 -0.00375 -0.00521 2.86439 D25 0.81816 -0.00000 -0.00177 -0.00317 -0.00494 0.81321 D26 -1.23857 -0.00001 -0.00159 -0.00319 -0.00478 -1.24335 D27 0.78248 -0.00004 -0.00160 -0.00329 -0.00489 0.77759 D28 -1.26897 0.00001 -0.00191 -0.00271 -0.00462 -1.27359 D29 2.95749 0.00000 -0.00174 -0.00272 -0.00446 2.95303 D30 -1.23401 -0.00003 -0.00144 -0.00337 -0.00481 -1.23882 D31 2.99772 0.00002 -0.00175 -0.00279 -0.00454 2.99319 D32 0.94100 0.00002 -0.00157 -0.00281 -0.00438 0.93662 D33 -0.69774 0.00004 0.00410 0.00751 0.01161 -0.68613 D34 2.45563 0.00001 0.00544 0.00583 0.01127 2.46690 D35 1.38368 -0.00003 0.00447 0.00686 0.01133 1.39501 D36 -1.74613 -0.00006 0.00580 0.00519 0.01099 -1.73514 D37 -2.87795 0.00003 0.00407 0.00695 0.01102 -2.86693 D38 0.27542 0.00000 0.00541 0.00527 0.01068 0.28610 D39 3.01408 0.00003 0.00269 -0.00664 -0.00395 3.01013 D40 0.08284 0.00002 -0.00501 0.01294 0.00793 0.09077 D41 -0.11585 0.00000 0.00401 -0.00831 -0.00431 -0.12015 D42 -3.04709 -0.00001 -0.00369 0.01127 0.00758 -3.03952 D43 -2.79849 -0.00047 -0.00956 0.00930 -0.00026 -2.79874 D44 1.35310 0.00024 -0.01038 0.00777 -0.00261 1.35048 D45 -0.72056 -0.00010 -0.00920 0.00845 -0.00076 -0.72132 D46 0.14681 -0.00045 -0.00228 -0.00911 -0.01140 0.13541 D47 -1.98479 0.00026 -0.00311 -0.01065 -0.01375 -1.99854 D48 2.22474 -0.00008 -0.00193 -0.00997 -0.01190 2.21284 D49 -0.16388 0.00002 0.00611 0.00600 0.01210 -0.15178 D50 2.97297 0.00027 0.00559 0.00600 0.01159 2.98457 D51 1.95008 0.00036 0.00541 0.00640 0.01182 1.96190 D52 -1.19625 0.00060 0.00490 0.00641 0.01131 -1.18494 D53 -2.22795 -0.00021 0.00597 0.00612 0.01209 -2.21586 D54 0.90890 0.00004 0.00546 0.00613 0.01158 0.92049 D55 -2.78788 -0.00038 -0.03555 0.00235 -0.03320 -2.82108 D56 -0.67492 -0.00022 -0.03676 0.00202 -0.03474 -0.70967 D57 1.40129 0.00029 -0.03608 0.00226 -0.03383 1.36747 D58 1.42073 -0.00105 -0.03552 0.00096 -0.03456 1.38617 D59 -2.74950 -0.00089 -0.03673 0.00063 -0.03610 -2.78560 D60 -0.67328 -0.00038 -0.03605 0.00087 -0.03518 -0.70847 D61 -0.70520 -0.00037 -0.03647 0.00180 -0.03468 -0.73987 D62 1.40775 -0.00021 -0.03768 0.00146 -0.03622 1.37154 D63 -2.79921 0.00030 -0.03700 0.00170 -0.03530 -2.83452 D64 2.93912 -0.00009 -0.00041 0.00495 0.00454 2.94366 D65 0.20013 -0.00019 0.00489 -0.00259 0.00229 0.20242 D66 -0.20732 0.00017 -0.00094 0.00496 0.00402 -0.20331 D67 -2.94631 0.00006 0.00436 -0.00259 0.00177 -2.94454 D68 1.26649 0.00008 0.01701 0.00481 0.02181 1.28830 D69 -0.84518 -0.00005 0.01751 0.00516 0.02267 -0.82251 D70 -2.87813 -0.00006 0.01727 0.00565 0.02292 -2.85520 D71 -1.59472 0.00002 0.01267 -0.00452 0.00815 -1.58657 D72 2.55365 -0.00003 0.01275 -0.00476 0.00800 2.56165 D73 0.50211 0.00001 0.01256 -0.00460 0.00796 0.51008 D74 1.14051 0.00004 0.00726 0.00281 0.01007 1.15058 D75 -0.99430 -0.00001 0.00734 0.00257 0.00992 -0.98438 D76 -3.04584 0.00003 0.00715 0.00273 0.00989 -3.03595 D77 -2.97541 -0.00004 0.00294 -0.00133 0.00161 -2.97380 D78 0.17383 -0.00003 0.00371 -0.00174 0.00197 0.17580 D79 -0.80961 0.00001 0.00252 -0.00105 0.00147 -0.80814 D80 2.33963 0.00002 0.00328 -0.00146 0.00183 2.34146 D81 1.20435 0.00001 0.00252 -0.00124 0.00128 1.20564 D82 -1.92959 0.00002 0.00329 -0.00165 0.00164 -1.92795 D83 3.12564 0.00001 -0.00068 0.00043 -0.00026 3.12538 D84 -0.00830 0.00002 0.00008 0.00002 0.00010 -0.00820 Item Value Threshold Converged? Maximum Force 0.001828 0.002500 YES RMS Force 0.000339 0.001667 YES Maximum Displacement 0.073684 0.010000 NO RMS Displacement 0.017554 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460665 0.000000 3 C 2.401996 1.526340 0.000000 4 O 2.710209 2.426623 1.211622 0.000000 5 O 3.601570 2.411511 1.354783 2.245766 0.000000 6 C 2.450147 1.541702 2.591577 3.668344 2.859412 7 C 3.832655 2.603508 3.330651 4.536054 3.008007 8 C 4.912781 3.918497 4.763707 5.952602 4.408538 9 O 5.010201 4.315856 5.417431 6.548782 5.313188 10 N 6.108376 4.998525 5.571584 6.766777 4.913329 11 C 7.334310 6.328026 6.986641 8.177150 6.350747 12 C 8.502955 7.354787 7.809267 8.992618 6.961890 13 O 8.477099 7.213224 7.448947 8.597971 6.447913 14 C 7.632896 6.821873 7.471700 8.600018 6.920713 15 S 9.097402 8.411096 9.193599 10.317294 8.720877 16 N 9.718901 8.619412 9.142785 10.331747 8.320033 17 C 10.941903 9.772728 10.156050 11.323318 9.212425 18 C 11.643601 10.516964 10.795622 11.922317 9.808979 19 O 12.784802 11.631423 11.841517 12.949359 10.801032 20 O 10.994020 9.958512 10.238059 11.338334 9.308420 21 H 1.017608 2.040387 2.438297 2.283527 3.778953 22 H 1.016828 2.044420 3.274177 3.632355 4.406740 23 H 2.159378 1.110584 2.094533 2.931830 2.773591 24 H 4.257023 3.230958 1.873152 2.264432 0.976292 25 H 2.530697 2.137865 3.479080 4.440324 3.925640 26 H 2.784813 2.165389 2.762460 3.721467 2.929501 27 H 4.016221 2.760008 3.593558 4.756920 3.369380 28 H 4.328421 2.972089 3.175342 4.364845 2.424709 29 H 6.369890 5.121709 5.442287 6.619221 4.573945 30 H 7.454855 6.521200 7.369234 8.569178 6.868960 31 H 6.807588 6.139695 6.872714 7.961204 6.483209 32 H 8.044026 7.188921 7.636726 8.725208 6.959643 33 H 9.850162 8.859608 9.504456 10.695910 8.787443 34 H 11.719269 10.563191 11.023992 12.206344 10.116114 35 H 10.819595 9.564974 9.829911 10.975995 8.804034 36 H 11.670454 10.661898 10.870641 11.933810 9.920166 37 H 8.601003 8.036466 9.009262 10.127302 8.709932 6 7 8 9 10 6 C 0.000000 7 C 1.533765 0.000000 8 C 2.527218 1.526284 0.000000 9 O 2.896822 2.424096 1.230160 0.000000 10 N 3.664817 2.444097 1.363012 2.266613 0.000000 11 C 4.918828 3.807523 2.453097 2.778173 1.447421 12 C 6.060707 4.767516 3.678272 4.232622 2.397585 13 O 6.068410 4.691433 3.949554 4.785338 2.620276 14 C 5.307127 4.556451 3.167683 3.176525 2.465185 15 S 6.879997 6.197741 4.710349 4.370080 4.123877 16 N 7.287939 6.028056 4.822663 5.152801 3.641793 17 C 8.500133 7.182664 6.104113 6.545149 4.838257 18 C 9.197090 7.990783 6.907431 7.348074 5.605790 19 O 10.341713 9.116121 8.082158 8.551011 6.763378 20 O 8.577967 7.524939 6.397849 6.781427 5.151811 21 H 3.328125 4.616498 5.816441 5.990596 6.963309 22 H 2.780882 4.073508 4.993489 4.886600 6.285323 23 H 2.155861 2.688060 4.052676 4.476484 5.116431 24 H 3.799390 3.950496 5.311342 6.251527 5.697055 25 H 1.095143 2.135025 2.615475 2.489439 3.930541 26 H 1.095936 2.178177 2.874160 3.245894 3.813812 27 H 2.164540 1.100433 2.120744 2.842604 2.988888 28 H 2.186205 1.093089 2.172757 3.289565 2.532501 29 H 3.966100 2.613171 2.088285 3.182323 1.014470 30 H 5.141338 4.063751 2.637959 2.595110 2.081920 31 H 4.600357 4.126863 2.786994 2.581535 2.554160 32 H 5.714417 4.972632 3.771367 4.014707 2.880773 33 H 7.454102 6.315371 4.961105 5.052430 3.933866 34 H 9.296713 7.960029 6.839538 7.175633 5.648462 35 H 8.401879 7.006114 6.118862 6.735417 4.817842 36 H 9.285914 8.298078 7.207843 7.591443 5.978820 37 H 6.533105 5.972113 4.459437 3.800879 4.229580 11 12 13 14 15 11 C 0.000000 12 C 1.540051 0.000000 13 O 2.416539 1.228279 0.000000 14 C 1.553311 2.568473 3.459076 0.000000 15 S 2.872544 3.532351 4.661063 1.844448 0.000000 16 N 2.456040 1.361786 2.280378 3.101219 3.316265 17 C 3.808321 2.440800 2.792838 4.353514 4.446410 18 C 4.581740 3.345236 3.599607 4.671428 4.629367 19 O 5.780146 4.489854 4.597182 5.858743 5.722932 20 O 4.137933 3.233100 3.620006 3.827685 3.831566 21 H 8.240874 9.344919 9.233123 8.576443 10.080874 22 H 7.415647 8.656994 8.739343 7.747198 9.081917 23 H 6.438292 7.381589 7.209265 7.153284 8.704616 24 H 7.118769 7.612127 6.989479 7.659350 9.484242 25 H 4.979224 6.285964 6.492014 5.279249 6.651826 26 H 5.009359 6.150715 6.153312 5.114781 6.726550 27 H 4.251105 5.101600 5.001457 5.238409 6.763049 28 H 3.979870 4.654463 4.315274 4.751294 6.514547 29 H 2.090546 2.391613 2.108591 3.150968 4.836302 30 H 1.096949 2.177723 3.161203 2.162859 2.912509 31 H 2.156545 3.463836 4.234006 1.090045 2.416794 32 H 2.192166 2.687914 3.330490 1.093364 2.387797 33 H 2.544905 2.036590 3.152571 2.829547 2.524683 34 H 4.539739 3.287777 3.727208 5.113791 4.907128 35 H 4.066858 2.543544 2.401167 4.846518 5.270539 36 H 5.024372 4.173440 4.460526 4.548952 4.464000 37 H 3.124449 4.138366 5.302428 2.402138 1.350740 16 17 18 19 20 16 N 0.000000 17 C 1.446075 0.000000 18 C 2.519291 1.526211 0.000000 19 O 3.642122 2.412273 1.208529 0.000000 20 O 2.700190 2.405942 1.353595 2.257318 0.000000 21 H 10.591590 11.774818 12.476167 13.597436 11.844295 22 H 9.805585 11.085971 11.866652 13.031989 11.249886 23 H 8.621457 9.753485 10.632834 11.736030 10.204644 24 H 8.973643 9.770586 10.295680 11.230416 9.802818 25 H 7.403174 8.710823 9.451639 10.631052 8.815434 26 H 7.380532 8.560514 9.084057 10.214205 8.333793 27 H 6.302567 7.434860 8.407404 9.514589 8.094063 28 H 5.992936 6.994530 7.717804 8.783756 7.275400 29 H 3.747129 4.717154 5.466824 6.551948 5.120666 30 H 2.704679 4.133419 5.100681 6.282458 4.801190 31 H 4.134814 5.422598 5.745332 6.925822 4.843553 32 H 3.238418 4.229149 4.236909 5.367557 3.211027 33 H 1.015997 2.123702 2.898438 4.007558 2.850599 34 H 2.098045 1.093991 2.125280 2.642197 3.183251 35 H 2.064223 1.093666 2.123994 2.770808 3.037096 36 H 3.670107 3.229040 1.874744 2.290179 0.976029 37 H 4.038376 5.322597 5.765326 6.877428 5.099134 21 22 23 24 25 21 H 0.000000 22 H 1.648917 0.000000 23 H 2.545437 2.370672 0.000000 24 H 4.246819 5.131617 3.577031 0.000000 25 H 3.527966 2.474766 2.587993 4.861060 0.000000 26 H 3.611908 3.311480 3.052304 3.747667 1.751765 27 H 4.717661 4.093987 2.383995 4.292541 2.548724 28 H 4.975935 4.765801 3.107621 3.257182 3.055439 29 H 7.133505 6.657982 5.191770 5.253704 4.459672 30 H 8.388398 7.387115 6.515979 7.704687 5.003685 31 H 7.770660 6.905439 6.570765 7.259615 4.474067 32 H 8.940816 8.281916 7.598595 7.594806 5.852900 33 H 10.769989 9.870230 8.906467 9.494571 7.434019 34 H 12.565850 11.794589 10.475861 10.702472 9.433127 35 H 11.593378 11.015764 9.488204 9.298111 8.725500 36 H 12.507325 11.968889 10.967336 10.359565 9.549712 37 H 9.609319 8.445898 8.273962 9.553425 6.107668 26 27 28 29 30 26 H 0.000000 27 H 3.076560 0.000000 28 H 2.499754 1.759894 0.000000 29 H 4.099065 3.095683 2.283762 0.000000 30 H 5.400371 4.296822 4.465148 2.838783 0.000000 31 H 4.334432 4.901546 4.463932 3.379597 2.592147 32 H 5.367079 5.754371 4.944259 3.279400 3.060632 33 H 7.521019 6.625751 6.423336 4.270898 2.570275 34 H 9.427804 8.115287 7.849229 5.595426 4.638684 35 H 8.503804 7.195412 6.692395 4.480937 4.478562 36 H 8.956907 8.924594 7.999856 5.918314 5.721964 37 H 6.509281 6.428762 6.503352 5.111069 2.746252 31 32 33 34 35 31 H 0.000000 32 H 1.775298 0.000000 33 H 3.845776 3.138144 0.000000 34 H 6.175124 5.120187 2.484950 0.000000 35 H 5.862470 4.666366 2.976004 1.766091 0.000000 36 H 5.497509 3.808822 3.769267 3.904568 3.790653 37 H 2.533049 3.296510 3.229307 5.667706 6.094132 36 37 36 H 0.000000 37 H 5.786428 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.090806 1.113917 0.099014 2 6 0 -5.105965 0.104063 -0.280229 3 6 0 -5.494652 -1.189054 0.431448 4 8 0 -6.611232 -1.444436 0.826487 5 8 0 -4.475090 -2.074777 0.538332 6 6 0 -3.690240 0.627972 0.032963 7 6 0 -2.539598 -0.110105 -0.662521 8 6 0 -1.247000 0.699757 -0.609104 9 8 0 -1.219870 1.921286 -0.752016 10 7 0 -0.110645 -0.024609 -0.404666 11 6 0 1.200432 0.582610 -0.490619 12 6 0 2.206086 -0.563818 -0.705376 13 8 0 1.859778 -1.738863 -0.615874 14 6 0 1.504926 1.399382 0.795049 15 16 0 2.862011 2.638123 0.634340 16 7 0 3.478494 -0.179736 -1.001884 17 6 0 4.561841 -1.137467 -0.986174 18 6 0 5.300156 -1.286236 0.341259 19 8 0 6.324520 -1.915383 0.465331 20 8 0 4.686374 -0.650681 1.366715 21 1 0 -7.016348 0.692054 0.129505 22 1 0 -6.103420 1.861543 -0.590070 23 1 0 -5.135579 -0.161680 -1.358144 24 1 0 -4.854365 -2.866278 0.965908 25 1 0 -3.653872 1.673059 -0.292318 26 1 0 -3.542960 0.641117 1.118878 27 1 0 -2.781825 -0.244125 -1.727565 28 1 0 -2.393297 -1.109827 -0.245394 29 1 0 -0.114195 -1.038566 -0.372622 30 1 0 1.221151 1.270030 -1.345208 31 1 0 0.595967 1.927697 1.082928 32 1 0 1.800557 0.735854 1.612226 33 1 0 3.705592 0.803102 -0.880617 34 1 0 5.307895 -0.887531 -1.746274 35 1 0 4.147932 -2.118158 -1.237233 36 1 0 5.231972 -0.824814 2.157052 37 1 0 2.161558 3.529749 -0.099734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6222235 0.0991345 0.0903799 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.8641665782 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13442836 A.U. after 11 cycles Convg = 0.5616D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000682403 RMS 0.000112361 Step number 46 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00106 0.00247 0.00281 0.00326 0.00479 Eigenvalues --- 0.00503 0.00730 0.00863 0.00931 0.01378 Eigenvalues --- 0.01503 0.01866 0.01962 0.02602 0.03036 Eigenvalues --- 0.03365 0.03502 0.03539 0.03934 0.03977 Eigenvalues --- 0.04203 0.04231 0.04288 0.04333 0.04719 Eigenvalues --- 0.04877 0.04948 0.05152 0.05478 0.05611 Eigenvalues --- 0.05667 0.05855 0.06114 0.07031 0.07267 Eigenvalues --- 0.07611 0.08891 0.09582 0.10791 0.12030 Eigenvalues --- 0.12750 0.12945 0.13834 0.14111 0.14955 Eigenvalues --- 0.16002 0.16020 0.16103 0.16231 0.16445 Eigenvalues --- 0.17241 0.18511 0.18906 0.19800 0.20688 Eigenvalues --- 0.21804 0.22188 0.22779 0.22881 0.23706 Eigenvalues --- 0.24217 0.24621 0.24883 0.25207 0.25340 Eigenvalues --- 0.25863 0.26251 0.26935 0.27574 0.27768 Eigenvalues --- 0.30235 0.31367 0.33236 0.34196 0.34216 Eigenvalues --- 0.34273 0.34314 0.34318 0.34362 0.34584 Eigenvalues --- 0.34647 0.34772 0.35126 0.36332 0.37057 Eigenvalues --- 0.38454 0.38856 0.40288 0.42318 0.43919 Eigenvalues --- 0.43997 0.45910 0.47629 0.60122 0.61173 Eigenvalues --- 0.63398 0.64483 0.68689 0.74612 0.76676 Eigenvalues --- 0.91944 0.92574 0.93764 0.94076 1.00373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.572 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.21538 -0.24103 0.29916 -0.51496 0.24605 DIIS coeff's: -0.09419 0.14093 -0.03248 0.02886 -0.02883 DIIS coeff's: 0.04016 -0.00052 -0.14936 0.04115 0.02603 DIIS coeff's: -0.01670 0.04033 Cosine: 0.583 > 0.500 Length: 1.698 GDIIS step was calculated using 17 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.00759971 RMS(Int)= 0.00005265 Iteration 2 RMS(Cart)= 0.00006288 RMS(Int)= 0.00001788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76026 0.00001 -0.00001 0.00003 0.00001 2.76027 R2 1.92300 0.00001 -0.00001 0.00003 0.00002 1.92302 R3 1.92153 -0.00000 -0.00001 -0.00000 -0.00001 1.92151 R4 2.88436 0.00000 0.00005 -0.00012 -0.00006 2.88430 R5 2.91339 0.00006 -0.00006 0.00015 0.00009 2.91349 R6 2.09870 0.00002 0.00003 0.00000 0.00003 2.09873 R7 2.28963 0.00002 0.00002 -0.00001 0.00001 2.28964 R8 2.56017 -0.00003 -0.00007 0.00009 0.00002 2.56019 R9 1.84492 0.00009 0.00004 0.00001 0.00005 1.84498 R10 2.89840 -0.00000 0.00024 -0.00007 0.00017 2.89857 R11 2.06952 -0.00002 -0.00003 -0.00004 -0.00007 2.06945 R12 2.07102 0.00000 0.00003 -0.00002 0.00001 2.07103 R13 2.88426 0.00011 0.00007 0.00008 0.00015 2.88441 R14 2.07952 0.00001 -0.00001 0.00004 0.00002 2.07954 R15 2.06564 -0.00001 -0.00002 -0.00002 -0.00004 2.06560 R16 2.32467 -0.00009 -0.00007 -0.00002 -0.00009 2.32457 R17 2.57572 0.00011 0.00027 -0.00001 0.00027 2.57598 R18 2.73523 0.00001 -0.00004 0.00034 0.00030 2.73553 R19 1.91707 0.00008 0.00013 0.00009 0.00022 1.91729 R20 2.91027 -0.00008 0.00016 0.00026 0.00042 2.91070 R21 2.93533 -0.00009 -0.00004 -0.00038 -0.00042 2.93491 R22 2.07293 -0.00003 -0.00001 -0.00001 -0.00002 2.07291 R23 2.32111 -0.00002 0.00008 -0.00001 0.00007 2.32118 R24 2.57340 0.00002 0.00002 -0.00024 -0.00022 2.57318 R25 3.48550 -0.00023 0.00036 0.00015 0.00050 3.48601 R26 2.05989 -0.00011 -0.00026 -0.00001 -0.00027 2.05962 R27 2.06616 0.00004 -0.00002 -0.00003 -0.00004 2.06611 R28 2.55253 -0.00001 0.00011 -0.00018 -0.00007 2.55246 R29 2.73269 -0.00010 -0.00018 -0.00021 -0.00038 2.73230 R30 1.91996 0.00010 0.00021 0.00003 0.00025 1.92020 R31 2.88412 0.00005 0.00008 0.00007 0.00015 2.88427 R32 2.06734 -0.00000 -0.00002 0.00003 0.00002 2.06736 R33 2.06673 0.00001 0.00001 0.00002 0.00004 2.06677 R34 2.28379 0.00001 0.00000 0.00003 0.00003 2.28382 R35 2.55792 -0.00018 -0.00019 -0.00006 -0.00024 2.55768 R36 1.84443 0.00010 0.00003 0.00003 0.00006 1.84449 A1 1.91177 0.00000 -0.00016 0.00020 0.00004 1.91182 A2 1.91850 0.00002 0.00000 0.00012 0.00012 1.91862 A3 1.89002 -0.00001 -0.00003 0.00003 -0.00000 1.89002 A4 1.86813 0.00002 0.00014 0.00026 0.00041 1.86853 A5 1.90865 -0.00003 0.00009 -0.00004 0.00004 1.90869 A6 1.98172 -0.00001 -0.00008 -0.00004 -0.00013 1.98159 A7 2.01200 0.00000 0.00000 -0.00029 -0.00029 2.01171 A8 1.81629 -0.00001 -0.00020 0.00017 -0.00003 1.81627 A9 1.87861 0.00002 0.00003 -0.00006 -0.00002 1.87858 A10 2.17156 0.00004 0.00004 0.00029 0.00032 2.17187 A11 1.98125 -0.00002 -0.00002 -0.00023 -0.00027 1.98098 A12 2.12941 -0.00003 0.00004 -0.00007 -0.00005 2.12936 A13 1.84650 0.00001 -0.00001 0.00007 0.00007 1.84656 A14 2.01890 0.00007 0.00012 0.00003 0.00015 2.01905 A15 1.86967 -0.00000 0.00004 0.00006 0.00011 1.86978 A16 1.90580 -0.00002 -0.00002 0.00004 0.00002 1.90582 A17 1.87510 -0.00004 -0.00027 -0.00007 -0.00034 1.87475 A18 1.93291 -0.00002 -0.00007 -0.00005 -0.00012 1.93280 A19 1.85292 0.00001 0.00022 -0.00001 0.00020 1.85313 A20 1.94350 -0.00004 -0.00025 -0.00009 -0.00034 1.94316 A21 1.90958 -0.00001 -0.00017 -0.00013 -0.00031 1.90927 A22 1.94710 0.00001 0.00011 0.00006 0.00018 1.94728 A23 1.85971 0.00002 -0.00006 -0.00001 -0.00007 1.85964 A24 1.93755 0.00002 0.00022 0.00015 0.00036 1.93791 A25 1.86232 -0.00001 0.00017 0.00001 0.00018 1.86250 A26 2.14302 0.00008 -0.00015 -0.00003 -0.00018 2.14283 A27 2.01454 0.00002 0.00016 -0.00002 0.00014 2.01468 A28 2.12557 -0.00011 0.00000 0.00004 0.00005 2.12562 A29 2.12154 -0.00016 -0.00010 0.00018 0.00016 2.12170 A30 2.13293 0.00016 -0.00018 -0.00010 -0.00019 2.13275 A31 2.00904 0.00001 -0.00067 -0.00015 -0.00072 2.00832 A32 1.86239 0.00039 0.00006 0.00015 0.00020 1.86259 A33 1.92731 0.00001 -0.00127 -0.00004 -0.00132 1.92599 A34 1.90315 -0.00008 0.00006 -0.00010 -0.00005 1.90310 A35 1.95934 -0.00040 0.00082 0.00030 0.00110 1.96044 A36 1.92359 -0.00003 0.00024 0.00008 0.00032 1.92391 A37 1.88768 0.00010 0.00012 -0.00038 -0.00027 1.88740 A38 2.11516 0.00037 -0.00006 0.00001 -0.00009 2.11507 A39 2.01590 -0.00055 -0.00004 0.00019 0.00012 2.01602 A40 2.15211 0.00018 0.00022 -0.00020 -0.00002 2.15209 A41 2.01005 -0.00068 -0.00047 0.00016 -0.00031 2.00973 A42 1.88597 0.00023 -0.00006 -0.00003 -0.00010 1.88588 A43 1.93105 0.00029 0.00069 0.00002 0.00072 1.93177 A44 1.88708 0.00022 -0.00109 0.00012 -0.00099 1.88610 A45 1.84809 0.00003 0.00034 -0.00045 -0.00010 1.84800 A46 1.89886 -0.00008 0.00062 0.00019 0.00081 1.89967 A47 1.68015 -0.00006 0.00032 -0.00022 0.00011 1.68026 A48 2.10695 0.00009 0.00007 0.00019 0.00017 2.10712 A49 2.04396 -0.00009 -0.00037 0.00030 -0.00016 2.04379 A50 2.06227 0.00002 0.00051 0.00042 0.00084 2.06312 A51 2.02241 -0.00001 0.00001 0.00008 0.00009 2.02251 A52 1.93054 0.00004 0.00003 0.00015 0.00019 1.93073 A53 1.88374 -0.00002 0.00002 0.00005 0.00007 1.88381 A54 1.87200 -0.00002 -0.00008 -0.00009 -0.00017 1.87183 A55 1.87060 0.00002 -0.00004 -0.00005 -0.00009 1.87051 A56 1.87912 -0.00001 0.00006 -0.00017 -0.00011 1.87901 A57 2.15325 -0.00010 -0.00026 -0.00003 -0.00029 2.15296 A58 1.97554 0.00003 0.00008 0.00010 0.00018 1.97573 A59 2.15436 0.00006 0.00018 -0.00007 0.00011 2.15447 A60 1.85064 -0.00002 -0.00005 -0.00001 -0.00006 1.85058 D1 -0.69031 0.00001 0.00030 0.00164 0.00194 -0.68837 D2 -2.88110 0.00001 0.00015 0.00186 0.00200 -2.87910 D3 1.30380 0.00001 0.00010 0.00199 0.00209 1.30589 D4 -2.76496 0.00001 0.00043 0.00142 0.00185 -2.76311 D5 1.32744 0.00001 0.00028 0.00163 0.00191 1.32934 D6 -0.77085 0.00001 0.00023 0.00176 0.00199 -0.76885 D7 0.40183 -0.00002 0.00037 -0.00299 -0.00262 0.39921 D8 -2.78653 -0.00005 0.00054 -0.00316 -0.00263 -2.78916 D9 2.52897 -0.00003 0.00059 -0.00304 -0.00245 2.52653 D10 -0.65939 -0.00006 0.00075 -0.00321 -0.00246 -0.66185 D11 -1.70121 -0.00001 0.00050 -0.00315 -0.00264 -1.70386 D12 1.39361 -0.00004 0.00067 -0.00332 -0.00266 1.39096 D13 -2.84280 0.00002 0.00099 -0.00002 0.00097 -2.84183 D14 -0.75303 0.00001 0.00075 -0.00005 0.00070 -0.75233 D15 1.24650 0.00001 0.00102 -0.00001 0.00101 1.24750 D16 1.33520 0.00001 0.00074 -0.00013 0.00061 1.33581 D17 -2.85822 -0.00001 0.00050 -0.00016 0.00034 -2.85788 D18 -0.85869 0.00000 0.00076 -0.00012 0.00064 -0.85805 D19 -0.68249 0.00000 0.00096 -0.00013 0.00083 -0.68166 D20 1.40728 -0.00001 0.00072 -0.00016 0.00056 1.40783 D21 -2.87638 -0.00000 0.00098 -0.00012 0.00086 -2.87552 D22 -3.09502 0.00002 -0.00007 0.00010 0.00003 -3.09499 D23 0.00108 -0.00001 0.00009 -0.00006 0.00003 0.00111 D24 2.86439 -0.00001 -0.00045 -0.00094 -0.00139 2.86300 D25 0.81321 -0.00001 -0.00011 -0.00080 -0.00091 0.81231 D26 -1.24335 -0.00000 -0.00027 -0.00077 -0.00104 -1.24439 D27 0.77759 -0.00002 -0.00038 -0.00098 -0.00137 0.77622 D28 -1.27359 -0.00002 -0.00004 -0.00084 -0.00088 -1.27447 D29 2.95303 -0.00001 -0.00021 -0.00081 -0.00102 2.95202 D30 -1.23882 0.00000 -0.00045 -0.00091 -0.00135 -1.24017 D31 2.99319 0.00000 -0.00010 -0.00076 -0.00087 2.99232 D32 0.93662 0.00001 -0.00027 -0.00073 -0.00100 0.93562 D33 -0.68613 -0.00001 -0.00180 -0.00107 -0.00287 -0.68900 D34 2.46690 -0.00000 -0.00255 -0.00034 -0.00289 2.46401 D35 1.39501 -0.00003 -0.00220 -0.00129 -0.00348 1.39153 D36 -1.73514 -0.00002 -0.00295 -0.00055 -0.00350 -1.73864 D37 -2.86693 -0.00002 -0.00192 -0.00120 -0.00312 -2.87005 D38 0.28610 -0.00001 -0.00267 -0.00047 -0.00314 0.28297 D39 3.01013 0.00002 0.00013 -0.00018 -0.00007 3.01006 D40 0.09077 -0.00000 0.00393 0.00021 0.00416 0.09492 D41 -0.12015 0.00003 -0.00061 0.00055 -0.00008 -0.12024 D42 -3.03952 0.00001 0.00319 0.00093 0.00414 -3.03538 D43 -2.79874 -0.00019 0.00215 -0.00076 0.00138 -2.79736 D44 1.35048 0.00004 0.00190 -0.00119 0.00070 1.35118 D45 -0.72132 -0.00004 0.00250 -0.00064 0.00185 -0.71947 D46 0.13541 -0.00014 -0.00140 -0.00112 -0.00250 0.13291 D47 -1.99854 0.00008 -0.00164 -0.00155 -0.00319 -2.00173 D48 2.21284 0.00001 -0.00105 -0.00100 -0.00204 2.21080 D49 -0.15178 0.00005 0.00301 0.00101 0.00402 -0.14775 D50 2.98457 0.00011 0.00293 0.00091 0.00384 2.98841 D51 1.96190 0.00009 0.00194 0.00124 0.00318 1.96508 D52 -1.18494 0.00015 0.00186 0.00114 0.00300 -1.18194 D53 -2.21586 -0.00007 0.00277 0.00101 0.00379 -2.21207 D54 0.92049 -0.00000 0.00270 0.00091 0.00360 0.92409 D55 -2.82108 -0.00010 -0.01739 -0.00010 -0.01750 -2.83857 D56 -0.70967 -0.00009 -0.01918 0.00013 -0.01904 -0.72871 D57 1.36747 0.00012 -0.01805 0.00035 -0.01770 1.34977 D58 1.38617 -0.00034 -0.01711 -0.00046 -0.01758 1.36860 D59 -2.78560 -0.00034 -0.01890 -0.00023 -0.01913 -2.80473 D60 -0.70847 -0.00013 -0.01777 -0.00000 -0.01778 -0.72625 D61 -0.73987 -0.00013 -0.01800 -0.00048 -0.01849 -0.75836 D62 1.37154 -0.00012 -0.01979 -0.00025 -0.02004 1.35150 D63 -2.83452 0.00009 -0.01866 -0.00003 -0.01869 -2.85320 D64 2.94366 -0.00005 0.00047 0.00096 0.00143 2.94509 D65 0.20242 -0.00012 0.00054 -0.00162 -0.00109 0.20133 D66 -0.20331 0.00002 0.00037 0.00086 0.00124 -0.20206 D67 -2.94454 -0.00005 0.00044 -0.00172 -0.00128 -2.94582 D68 1.28830 -0.00003 0.00839 -0.00023 0.00817 1.29647 D69 -0.82251 -0.00004 0.00960 -0.00037 0.00923 -0.81328 D70 -2.85520 -0.00007 0.00925 -0.00042 0.00882 -2.84639 D71 -1.58657 -0.00004 0.00126 -0.00218 -0.00093 -1.58750 D72 2.56165 -0.00004 0.00134 -0.00225 -0.00092 2.56073 D73 0.51008 -0.00004 0.00123 -0.00215 -0.00093 0.50915 D74 1.15058 0.00001 0.00099 0.00039 0.00140 1.15198 D75 -0.98438 0.00001 0.00107 0.00033 0.00140 -0.98298 D76 -3.03595 0.00002 0.00096 0.00042 0.00139 -3.03456 D77 -2.97380 -0.00003 -0.00067 -0.00086 -0.00154 -2.97533 D78 0.17580 -0.00003 -0.00080 -0.00065 -0.00145 0.17435 D79 -0.80814 -0.00000 -0.00069 -0.00067 -0.00136 -0.80950 D80 2.34146 0.00000 -0.00081 -0.00046 -0.00128 2.34018 D81 1.20564 -0.00001 -0.00068 -0.00094 -0.00162 1.20402 D82 -1.92795 -0.00000 -0.00080 -0.00073 -0.00153 -1.92948 D83 3.12538 0.00001 0.00033 0.00015 0.00048 3.12586 D84 -0.00820 0.00001 0.00021 0.00036 0.00057 -0.00763 Item Value Threshold Converged? Maximum Force 0.000682 0.002500 YES RMS Force 0.000112 0.001667 YES Maximum Displacement 0.051025 0.010000 NO RMS Displacement 0.007599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460672 0.000000 3 C 2.402334 1.526306 0.000000 4 O 2.710507 2.426794 1.211625 0.000000 5 O 3.602141 2.411279 1.354794 2.245749 0.000000 6 C 2.450230 1.541752 2.591356 3.667752 2.859660 7 C 3.832739 2.603747 3.330935 4.536302 3.008171 8 C 4.912187 3.918355 4.764069 5.952653 4.409646 9 O 5.009309 4.315347 5.417696 6.548698 5.314418 10 N 6.107683 4.998558 5.572034 6.766807 4.914679 11 C 7.333630 6.328163 6.987283 8.177294 6.352450 12 C 8.502792 7.355374 7.810225 8.993231 6.963533 13 O 8.476683 7.213294 7.449641 8.598548 6.449159 14 C 7.629556 6.819744 7.470565 8.597884 6.921905 15 S 9.110074 8.422189 9.201894 10.324780 8.727594 16 N 9.719069 8.620506 9.143917 10.332436 8.321698 17 C 10.941643 9.773284 10.156644 11.323526 9.213447 18 C 11.642205 10.516259 10.794534 11.920373 9.808628 19 O 12.782810 11.629979 11.839469 12.946411 10.799549 20 O 10.992704 9.957953 10.237034 11.336086 9.308620 21 H 1.017618 2.040432 2.438112 2.283433 3.778818 22 H 1.016822 2.044504 3.274183 3.632399 4.406801 23 H 2.159309 1.110601 2.094495 2.932938 2.772067 24 H 4.257721 3.230846 1.873226 2.264467 0.976320 25 H 2.530613 2.137961 3.478911 4.439864 3.925794 26 H 2.785405 2.165448 2.761933 3.719925 2.930269 27 H 4.015596 2.759654 3.593292 4.757156 3.368191 28 H 4.329237 2.972948 3.176422 4.365815 2.425742 29 H 6.370179 5.122512 5.443641 6.620346 4.575943 30 H 7.454077 6.521166 7.369578 8.569226 6.869931 31 H 6.809030 6.143882 6.881726 7.969464 6.496961 32 H 8.024100 7.171031 7.619285 8.706045 6.945821 33 H 9.849778 8.860282 9.505111 10.695950 8.788860 34 H 11.719821 10.564664 11.025518 12.207629 10.117862 35 H 10.819536 9.565598 9.830836 10.976803 8.805203 36 H 11.668761 10.660891 10.868960 11.930668 9.919844 37 H 8.629942 8.063900 9.034271 10.151999 8.732738 6 7 8 9 10 6 C 0.000000 7 C 1.533856 0.000000 8 C 2.527064 1.526363 0.000000 9 O 2.897248 2.424006 1.230110 0.000000 10 N 3.664053 2.444389 1.363152 2.266723 0.000000 11 C 4.918421 3.807987 2.453468 2.778624 1.447579 12 C 6.060416 4.768071 3.678699 4.232995 2.398073 13 O 6.067573 4.691013 3.949198 4.784907 2.620405 14 C 5.304570 4.555465 3.166893 3.176466 2.464000 15 S 6.891050 6.206681 4.720511 4.387284 4.126125 16 N 7.288015 6.029267 4.823620 5.153795 3.642446 17 C 8.499637 7.183185 6.104580 6.545765 4.838566 18 C 9.195699 7.990600 6.908136 7.349998 5.605876 19 O 10.339712 9.115221 8.082426 8.552730 6.763027 20 O 8.576928 7.525377 6.399592 6.784949 5.152581 21 H 3.328014 4.616708 5.816021 5.989821 6.962848 22 H 2.781974 4.074033 4.993383 4.885992 6.285287 23 H 2.155898 2.688031 4.052172 4.474855 5.116875 24 H 3.799425 3.950597 5.312392 6.252798 5.698302 25 H 1.095105 2.134820 2.614320 2.488611 3.928904 26 H 1.095940 2.178175 2.874500 3.248139 3.812327 27 H 2.164401 1.100446 2.120769 2.841139 2.990617 28 H 2.186396 1.093068 2.173072 3.289962 2.532745 29 H 3.965906 2.613565 2.088407 3.182329 1.014587 30 H 5.141056 4.063920 2.637756 2.594479 2.082016 31 H 4.604106 4.132270 2.789318 2.577334 2.559276 32 H 5.695948 4.958652 3.759747 4.005128 2.871628 33 H 7.453898 6.316457 4.961971 5.053553 3.934173 34 H 9.296955 7.961276 6.840290 7.176130 5.649116 35 H 8.401364 7.006337 6.118915 6.735274 4.818148 36 H 9.284618 8.298307 7.209753 7.595556 5.979591 37 H 6.560025 5.995733 4.482243 3.830521 4.242297 11 12 13 14 15 11 C 0.000000 12 C 1.540275 0.000000 13 O 2.416708 1.228316 0.000000 14 C 1.553089 2.569418 3.461254 0.000000 15 S 2.872313 3.521611 4.650464 1.844715 0.000000 16 N 2.456230 1.361670 2.280291 3.100917 3.299398 17 C 3.808513 2.440643 2.792687 4.354437 4.426422 18 C 4.582992 3.345695 3.599901 4.674427 4.607921 19 O 5.781199 4.489886 4.596667 5.862076 5.701648 20 O 4.140489 3.234702 3.621807 3.832299 3.810944 21 H 8.240421 9.345055 9.232995 8.573122 10.092903 22 H 7.415633 8.657493 8.739254 7.744533 9.097601 23 H 6.438700 7.382713 7.209503 7.151428 8.715976 24 H 7.120418 7.613711 6.990851 7.660625 9.489338 25 H 4.977806 6.284901 6.490413 5.275061 6.665155 26 H 5.008537 6.149508 6.151862 5.112131 6.736279 27 H 4.252696 5.103779 5.002189 5.238208 6.773462 28 H 3.980270 4.654695 4.314736 4.750961 6.519493 29 H 2.090319 2.391268 2.107904 3.150813 4.834384 30 H 1.096939 2.178143 3.160523 2.162452 2.919323 31 H 2.156175 3.467147 4.242780 1.089902 2.416157 32 H 2.192475 2.696162 3.337550 1.093341 2.387943 33 H 2.544842 2.036492 3.152622 2.828143 2.507085 34 H 4.539678 3.287523 3.726972 5.113784 4.886929 35 H 4.066853 2.543323 2.400920 4.847901 5.252183 36 H 5.027247 4.175099 4.462371 4.554450 4.444317 37 H 3.129069 4.132040 5.298442 2.402448 1.350705 16 17 18 19 20 16 N 0.000000 17 C 1.445873 0.000000 18 C 2.519262 1.526290 0.000000 19 O 3.642059 2.412172 1.208547 0.000000 20 O 2.700325 2.406051 1.353466 2.257285 0.000000 21 H 10.592110 11.774882 12.474673 13.595237 11.842635 22 H 9.806748 11.086646 11.866537 13.031359 11.250013 23 H 8.623587 9.755035 10.633118 11.735537 10.205060 24 H 8.975094 9.771412 10.294830 11.228307 9.802401 25 H 7.402665 8.709822 9.450022 10.629029 8.814131 26 H 7.379166 8.558568 9.081135 10.210669 8.331236 27 H 6.306033 7.437556 8.409273 9.515689 8.096402 28 H 5.993467 6.994347 7.716598 8.781635 7.274845 29 H 3.746857 4.716463 5.465632 6.550075 5.120320 30 H 2.706564 4.134723 5.103481 6.285079 4.805389 31 H 4.132850 5.423637 5.750702 6.931909 4.852113 32 H 3.250646 4.244322 4.254923 5.385863 3.230230 33 H 1.016126 2.124135 2.899642 4.009065 2.851652 34 H 2.098006 1.094000 2.125228 2.642256 3.182842 35 H 2.064112 1.093685 2.124009 2.770023 3.037751 36 H 3.670278 3.229128 1.874614 2.290115 0.976063 37 H 4.021845 5.302427 5.743913 6.854940 5.080053 21 22 23 24 25 21 H 0.000000 22 H 1.648918 0.000000 23 H 2.546169 2.370103 0.000000 24 H 4.246777 5.131748 3.575987 0.000000 25 H 3.528026 2.476227 2.588322 4.861080 0.000000 26 H 3.611627 3.313398 3.052273 3.747876 1.751874 27 H 4.717524 4.093465 2.383362 4.291602 2.548619 28 H 4.976761 4.766808 3.108164 3.258006 3.055284 29 H 7.134045 6.658653 5.192794 5.255667 4.458671 30 H 8.387962 7.386990 6.516054 7.705632 5.002605 31 H 7.772877 6.904626 6.573257 7.274747 4.471616 32 H 8.920554 8.263677 7.582785 7.581115 5.833662 33 H 10.769907 9.871005 8.908250 9.495729 7.433205 34 H 12.566918 11.796082 10.478515 10.704064 9.432839 35 H 11.593740 11.016316 9.489576 9.299264 8.724392 36 H 12.505069 11.968781 10.967284 10.358476 9.548289 37 H 9.638054 8.477385 8.301311 9.574831 6.136582 26 27 28 29 30 26 H 0.000000 27 H 3.076375 0.000000 28 H 2.499544 1.760008 0.000000 29 H 4.098145 3.097306 2.284210 0.000000 30 H 5.399973 4.297928 4.465091 2.838065 0.000000 31 H 4.341767 4.904300 4.474111 3.389095 2.583395 32 H 5.346379 5.743482 4.930909 3.272382 3.062562 33 H 7.519401 6.629093 6.423734 4.270429 2.572656 34 H 9.426456 8.118948 7.849764 5.595163 4.639821 35 H 8.502057 7.197525 6.692127 4.480343 4.478780 36 H 8.954091 8.926623 7.998971 5.917893 5.726530 37 H 6.534892 6.453321 6.522949 5.120138 2.755377 31 32 33 34 35 31 H 0.000000 32 H 1.775678 0.000000 33 H 3.838987 3.150444 0.000000 34 H 6.172630 5.135233 2.485215 0.000000 35 H 5.866245 4.680142 2.976290 1.766042 0.000000 36 H 5.508216 3.827827 3.770495 3.904098 3.791208 37 H 2.528737 3.295604 3.207867 5.644222 6.077624 36 37 36 H 0.000000 37 H 5.767348 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.091478 1.115849 0.102637 2 6 0 -5.107582 0.105692 -0.278274 3 6 0 -5.496042 -1.188057 0.432304 4 8 0 -6.611660 -1.442759 0.830498 5 8 0 -4.477298 -2.075318 0.534257 6 6 0 -3.691207 0.628344 0.034324 7 6 0 -2.541482 -0.108951 -0.663704 8 6 0 -1.249173 0.701606 -0.611553 9 8 0 -1.222809 1.922874 -0.756401 10 7 0 -0.112283 -0.021848 -0.405941 11 6 0 1.198688 0.585833 -0.492912 12 6 0 2.204972 -0.560311 -0.707841 13 8 0 1.858296 -1.735543 -0.621798 14 6 0 1.501390 1.403391 0.792410 15 16 0 2.876977 2.623020 0.639959 16 7 0 3.477995 -0.175797 -1.000600 17 6 0 4.560910 -1.133729 -0.986208 18 6 0 5.297664 -1.286491 0.341730 19 8 0 6.320879 -1.917660 0.465182 20 8 0 4.684055 -0.652307 1.367968 21 1 0 -7.017037 0.694162 0.135300 22 1 0 -6.105486 1.863276 -0.586625 23 1 0 -5.138229 -0.158888 -1.356464 24 1 0 -4.856190 -2.867174 0.961580 25 1 0 -3.654478 1.673890 -0.289311 26 1 0 -3.542700 0.639419 1.120099 27 1 0 -2.785539 -0.241599 -1.728514 28 1 0 -2.394324 -1.109106 -0.247971 29 1 0 -0.114868 -1.035985 -0.375824 30 1 0 1.218486 1.273261 -1.347503 31 1 0 0.597406 1.946232 1.068133 32 1 0 1.779725 0.739799 1.615555 33 1 0 3.704537 0.807090 -0.877610 34 1 0 5.308094 -0.882044 -1.744632 35 1 0 4.147109 -2.113655 -1.240496 36 1 0 5.228981 -0.828744 2.158300 37 1 0 2.192697 3.526064 -0.095348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235862 0.0990789 0.0903812 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1690.0639583548 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13443775 A.U. after 10 cycles Convg = 0.3325D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000149613 RMS 0.000034259 Step number 47 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 6.01D-02 DXMaxT set to 1.80D-01 Eigenvalues --- 0.00104 0.00245 0.00274 0.00330 0.00463 Eigenvalues --- 0.00502 0.00701 0.00862 0.00933 0.01348 Eigenvalues --- 0.01415 0.01877 0.01908 0.02615 0.03021 Eigenvalues --- 0.03372 0.03498 0.03594 0.03944 0.03976 Eigenvalues --- 0.04210 0.04244 0.04288 0.04328 0.04722 Eigenvalues --- 0.04895 0.04925 0.05146 0.05489 0.05604 Eigenvalues --- 0.05669 0.05890 0.06131 0.07033 0.07281 Eigenvalues --- 0.07599 0.08903 0.09586 0.10783 0.12030 Eigenvalues --- 0.12751 0.12937 0.13840 0.14126 0.14914 Eigenvalues --- 0.16006 0.16023 0.16110 0.16217 0.16457 Eigenvalues --- 0.17189 0.18520 0.18979 0.19782 0.20681 Eigenvalues --- 0.21802 0.22196 0.22755 0.23006 0.23565 Eigenvalues --- 0.24078 0.24729 0.25006 0.25240 0.25343 Eigenvalues --- 0.25827 0.26076 0.27072 0.27566 0.27796 Eigenvalues --- 0.30371 0.32154 0.33280 0.34199 0.34237 Eigenvalues --- 0.34278 0.34316 0.34319 0.34365 0.34569 Eigenvalues --- 0.34629 0.34785 0.35135 0.36274 0.37500 Eigenvalues --- 0.38505 0.38864 0.41853 0.42212 0.43918 Eigenvalues --- 0.44020 0.45928 0.47798 0.60040 0.61169 Eigenvalues --- 0.63574 0.64586 0.68737 0.74646 0.76679 Eigenvalues --- 0.91864 0.92581 0.93746 0.94077 1.00396 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.152 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41483 -0.11793 0.01327 -0.36353 -0.01902 DIIS coeff's: -0.08217 0.13180 0.01352 0.02477 -0.02836 DIIS coeff's: 0.00911 0.00370 Cosine: 0.878 > 0.500 Length: 1.307 GDIIS step was calculated using 12 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00394464 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76027 -0.00002 -0.00002 -0.00010 -0.00012 2.76015 R2 1.92302 0.00000 0.00001 -0.00001 -0.00001 1.92301 R3 1.92151 -0.00000 -0.00002 -0.00001 -0.00003 1.92149 R4 2.88430 -0.00002 -0.00005 -0.00009 -0.00013 2.88417 R5 2.91349 0.00005 -0.00000 0.00023 0.00022 2.91371 R6 2.09873 -0.00000 0.00001 -0.00005 -0.00003 2.09870 R7 2.28964 0.00001 -0.00000 -0.00001 -0.00001 2.28963 R8 2.56019 -0.00003 0.00002 0.00008 0.00010 2.56029 R9 1.84498 0.00006 -0.00001 0.00001 0.00000 1.84498 R10 2.89857 -0.00001 0.00005 0.00005 0.00009 2.89866 R11 2.06945 -0.00000 -0.00005 0.00001 -0.00004 2.06941 R12 2.07103 0.00000 0.00000 0.00001 0.00002 2.07104 R13 2.88441 0.00006 0.00001 0.00002 0.00003 2.88443 R14 2.07954 -0.00001 0.00003 -0.00002 0.00001 2.07955 R15 2.06560 -0.00001 0.00001 -0.00005 -0.00004 2.06556 R16 2.32457 -0.00004 0.00004 0.00002 0.00006 2.32463 R17 2.57598 0.00002 0.00005 -0.00006 -0.00001 2.57597 R18 2.73553 -0.00004 -0.00007 0.00003 -0.00003 2.73549 R19 1.91729 0.00002 0.00008 -0.00003 0.00005 1.91734 R20 2.91070 0.00009 -0.00014 0.00004 -0.00009 2.91060 R21 2.93491 0.00000 0.00034 -0.00020 0.00014 2.93505 R22 2.07291 0.00000 -0.00008 0.00010 0.00002 2.07294 R23 2.32118 0.00002 -0.00004 0.00005 0.00000 2.32118 R24 2.57318 -0.00002 -0.00011 -0.00008 -0.00019 2.57299 R25 3.48601 -0.00005 0.00014 0.00003 0.00017 3.48618 R26 2.05962 0.00000 -0.00016 0.00006 -0.00010 2.05952 R27 2.06611 0.00001 0.00001 -0.00001 -0.00000 2.06611 R28 2.55246 0.00001 -0.00004 0.00001 -0.00003 2.55243 R29 2.73230 -0.00001 -0.00035 0.00001 -0.00034 2.73196 R30 1.92020 -0.00001 0.00001 -0.00005 -0.00004 1.92016 R31 2.88427 0.00003 0.00007 -0.00001 0.00005 2.88432 R32 2.06736 0.00000 0.00003 0.00002 0.00005 2.06741 R33 2.06677 -0.00000 0.00004 -0.00004 -0.00000 2.06676 R34 2.28382 0.00003 0.00002 0.00002 0.00004 2.28387 R35 2.55768 -0.00012 -0.00019 -0.00001 -0.00020 2.55748 R36 1.84449 0.00007 -0.00000 0.00003 0.00003 1.84452 A1 1.91182 -0.00000 0.00005 0.00006 0.00012 1.91193 A2 1.91862 0.00000 0.00010 0.00005 0.00016 1.91878 A3 1.89002 -0.00000 0.00005 0.00006 0.00011 1.89013 A4 1.86853 -0.00001 0.00027 -0.00011 0.00017 1.86870 A5 1.90869 -0.00002 0.00006 -0.00016 -0.00010 1.90859 A6 1.98159 0.00001 -0.00005 0.00016 0.00011 1.98169 A7 2.01171 0.00002 -0.00033 0.00008 -0.00025 2.01146 A8 1.81627 -0.00000 0.00006 0.00009 0.00014 1.81641 A9 1.87858 0.00001 -0.00002 -0.00004 -0.00006 1.87852 A10 2.17187 0.00000 0.00020 0.00009 0.00030 2.17217 A11 1.98098 -0.00001 -0.00019 -0.00008 -0.00026 1.98071 A12 2.12936 0.00001 -0.00003 -0.00002 -0.00005 2.12931 A13 1.84656 -0.00000 0.00006 -0.00005 0.00000 1.84657 A14 2.01905 0.00003 0.00004 0.00016 0.00020 2.01925 A15 1.86978 -0.00002 -0.00005 -0.00008 -0.00013 1.86965 A16 1.90582 -0.00001 0.00008 -0.00012 -0.00003 1.90578 A17 1.87475 -0.00000 -0.00012 0.00005 -0.00007 1.87468 A18 1.93280 -0.00001 -0.00002 0.00003 0.00001 1.93281 A19 1.85313 0.00000 0.00006 -0.00006 -0.00000 1.85312 A20 1.94316 0.00001 -0.00011 0.00010 -0.00001 1.94315 A21 1.90927 0.00000 -0.00009 0.00006 -0.00003 1.90923 A22 1.94728 -0.00000 0.00014 -0.00003 0.00011 1.94738 A23 1.85964 0.00000 -0.00003 0.00002 -0.00001 1.85963 A24 1.93791 -0.00001 0.00010 -0.00013 -0.00003 1.93788 A25 1.86250 -0.00000 -0.00000 -0.00002 -0.00003 1.86247 A26 2.14283 0.00009 -0.00001 0.00009 0.00008 2.14291 A27 2.01468 -0.00003 0.00038 -0.00022 0.00016 2.01484 A28 2.12562 -0.00006 -0.00038 0.00014 -0.00024 2.12538 A29 2.12170 -0.00015 -0.00096 -0.00002 -0.00096 2.12073 A30 2.13275 0.00013 0.00024 0.00020 0.00046 2.13321 A31 2.00832 0.00002 0.00036 -0.00010 0.00028 2.00860 A32 1.86259 0.00000 0.00042 -0.00027 0.00016 1.86275 A33 1.92599 -0.00011 -0.00000 -0.00021 -0.00021 1.92577 A34 1.90310 0.00002 -0.00019 -0.00001 -0.00021 1.90290 A35 1.96044 0.00013 0.00045 0.00037 0.00082 1.96126 A36 1.92391 -0.00003 -0.00038 -0.00019 -0.00056 1.92334 A37 1.88740 -0.00002 -0.00031 0.00029 -0.00002 1.88738 A38 2.11507 -0.00001 0.00023 -0.00012 0.00012 2.11518 A39 2.01602 0.00004 -0.00039 0.00003 -0.00036 2.01566 A40 2.15209 -0.00003 0.00015 0.00009 0.00024 2.15233 A41 2.00973 -0.00002 -0.00050 0.00015 -0.00035 2.00938 A42 1.88588 0.00004 0.00046 -0.00020 0.00026 1.88614 A43 1.93177 0.00000 0.00051 0.00000 0.00051 1.93228 A44 1.88610 -0.00004 -0.00055 0.00030 -0.00024 1.88585 A45 1.84800 0.00004 -0.00006 -0.00008 -0.00014 1.84786 A46 1.89967 -0.00002 0.00013 -0.00019 -0.00006 1.89962 A47 1.68026 -0.00001 -0.00071 0.00051 -0.00020 1.68005 A48 2.10712 0.00004 0.00035 0.00046 0.00081 2.10794 A49 2.04379 -0.00000 0.00036 0.00024 0.00061 2.04441 A50 2.06312 -0.00002 0.00077 0.00002 0.00080 2.06392 A51 2.02251 0.00001 0.00019 -0.00011 0.00008 2.02259 A52 1.93073 0.00001 0.00008 0.00010 0.00017 1.93090 A53 1.88381 -0.00000 0.00008 0.00000 0.00009 1.88389 A54 1.87183 -0.00001 -0.00011 -0.00003 -0.00014 1.87169 A55 1.87051 -0.00001 -0.00014 0.00006 -0.00008 1.87043 A56 1.87901 -0.00000 -0.00012 -0.00002 -0.00014 1.87887 A57 2.15296 -0.00006 -0.00018 -0.00005 -0.00023 2.15273 A58 1.97573 0.00002 0.00011 -0.00003 0.00008 1.97580 A59 2.15447 0.00003 0.00007 0.00008 0.00015 2.15462 A60 1.85058 -0.00000 -0.00004 -0.00002 -0.00006 1.85051 D1 -0.68837 0.00001 0.00127 0.00122 0.00249 -0.68588 D2 -2.87910 0.00001 0.00146 0.00129 0.00275 -2.87635 D3 1.30589 0.00001 0.00148 0.00134 0.00282 1.30871 D4 -2.76311 0.00001 0.00110 0.00108 0.00219 -2.76092 D5 1.32934 0.00001 0.00130 0.00115 0.00245 1.33179 D6 -0.76885 0.00001 0.00131 0.00121 0.00252 -0.76633 D7 0.39921 -0.00001 -0.00188 -0.00269 -0.00456 0.39465 D8 -2.78916 -0.00004 -0.00201 -0.00279 -0.00480 -2.79396 D9 2.52653 -0.00003 -0.00181 -0.00292 -0.00473 2.52180 D10 -0.66185 -0.00006 -0.00194 -0.00302 -0.00496 -0.66681 D11 -1.70386 -0.00002 -0.00198 -0.00286 -0.00484 -1.70869 D12 1.39096 -0.00004 -0.00211 -0.00297 -0.00507 1.38588 D13 -2.84183 -0.00001 0.00102 -0.00051 0.00051 -2.84132 D14 -0.75233 -0.00000 0.00085 -0.00040 0.00045 -0.75188 D15 1.24750 -0.00001 0.00094 -0.00057 0.00036 1.24787 D16 1.33581 0.00001 0.00084 -0.00030 0.00054 1.33635 D17 -2.85788 0.00001 0.00068 -0.00020 0.00048 -2.85740 D18 -0.85805 0.00000 0.00076 -0.00037 0.00039 -0.85766 D19 -0.68166 -0.00000 0.00098 -0.00044 0.00054 -0.68112 D20 1.40783 0.00000 0.00082 -0.00033 0.00049 1.40832 D21 -2.87552 -0.00001 0.00090 -0.00050 0.00040 -2.87512 D22 -3.09499 0.00002 -0.00000 0.00010 0.00009 -3.09490 D23 0.00111 -0.00001 -0.00012 -0.00000 -0.00013 0.00098 D24 2.86300 0.00000 -0.00119 0.00033 -0.00086 2.86214 D25 0.81231 -0.00001 -0.00102 0.00021 -0.00081 0.81149 D26 -1.24439 -0.00000 -0.00104 0.00022 -0.00083 -1.24522 D27 0.77622 0.00000 -0.00107 0.00030 -0.00077 0.77546 D28 -1.27447 -0.00001 -0.00090 0.00017 -0.00072 -1.27519 D29 2.95202 -0.00000 -0.00092 0.00018 -0.00073 2.95128 D30 -1.24017 0.00001 -0.00106 0.00033 -0.00073 -1.24090 D31 2.99232 -0.00000 -0.00089 0.00020 -0.00069 2.99163 D32 0.93562 0.00000 -0.00091 0.00021 -0.00070 0.93492 D33 -0.68900 -0.00001 0.00144 -0.00128 0.00016 -0.68884 D34 2.46401 -0.00002 0.00148 -0.00174 -0.00026 2.46375 D35 1.39153 -0.00000 0.00124 -0.00114 0.00010 1.39163 D36 -1.73864 -0.00001 0.00128 -0.00160 -0.00032 -1.73896 D37 -2.87005 -0.00001 0.00127 -0.00122 0.00005 -2.87000 D38 0.28297 -0.00002 0.00131 -0.00168 -0.00037 0.28259 D39 3.01006 0.00001 0.00021 0.00006 0.00027 3.01033 D40 0.09492 -0.00002 0.00180 -0.00036 0.00144 0.09637 D41 -0.12024 -0.00000 0.00025 -0.00040 -0.00015 -0.12039 D42 -3.03538 -0.00003 0.00183 -0.00081 0.00103 -3.03435 D43 -2.79736 -0.00002 -0.00075 -0.00090 -0.00165 -2.79901 D44 1.35118 -0.00012 -0.00157 -0.00105 -0.00262 1.34856 D45 -0.71947 -0.00004 -0.00107 -0.00127 -0.00234 -0.72181 D46 0.13291 0.00002 -0.00224 -0.00047 -0.00271 0.13020 D47 -2.00173 -0.00008 -0.00306 -0.00063 -0.00368 -2.00541 D48 2.21080 0.00001 -0.00255 -0.00085 -0.00340 2.20740 D49 -0.14775 0.00005 0.00275 0.00198 0.00473 -0.14302 D50 2.98841 0.00005 0.00276 0.00194 0.00470 2.99311 D51 1.96508 -0.00001 0.00330 0.00176 0.00506 1.97014 D52 -1.18194 -0.00000 0.00331 0.00172 0.00503 -1.17691 D53 -2.21207 0.00003 0.00294 0.00225 0.00519 -2.20688 D54 0.92409 0.00004 0.00295 0.00221 0.00516 0.92925 D55 -2.83857 0.00007 0.00305 -0.00032 0.00273 -2.83584 D56 -0.72871 0.00003 0.00237 0.00002 0.00239 -0.72632 D57 1.34977 0.00003 0.00310 -0.00033 0.00278 1.35255 D58 1.36860 0.00005 0.00222 -0.00007 0.00215 1.37074 D59 -2.80473 0.00001 0.00154 0.00027 0.00180 -2.80292 D60 -0.72625 0.00001 0.00227 -0.00008 0.00219 -0.72405 D61 -0.75836 0.00002 0.00262 -0.00028 0.00235 -0.75602 D62 1.35150 -0.00002 0.00194 0.00006 0.00200 1.35350 D63 -2.85320 -0.00002 0.00268 -0.00029 0.00239 -2.85081 D64 2.94509 0.00003 0.00229 0.00071 0.00299 2.94808 D65 0.20133 -0.00001 -0.00207 -0.00128 -0.00335 0.19798 D66 -0.20206 0.00003 0.00230 0.00067 0.00296 -0.19910 D67 -2.94582 -0.00000 -0.00206 -0.00133 -0.00339 -2.94921 D68 1.29647 -0.00002 -0.00203 -0.00050 -0.00253 1.29393 D69 -0.81328 -0.00002 -0.00190 -0.00057 -0.00247 -0.81574 D70 -2.84639 -0.00000 -0.00176 -0.00046 -0.00221 -2.84860 D71 -1.58750 -0.00002 -0.00138 -0.00178 -0.00316 -1.59066 D72 2.56073 -0.00002 -0.00144 -0.00173 -0.00318 2.55755 D73 0.50915 -0.00002 -0.00138 -0.00177 -0.00316 0.50599 D74 1.15198 0.00002 0.00293 0.00028 0.00321 1.15519 D75 -0.98298 0.00002 0.00287 0.00033 0.00320 -0.97978 D76 -3.03456 0.00002 0.00293 0.00029 0.00322 -3.03134 D77 -2.97533 -0.00001 -0.00157 -0.00099 -0.00256 -2.97789 D78 0.17435 -0.00000 -0.00161 -0.00122 -0.00283 0.17152 D79 -0.80950 0.00000 -0.00142 -0.00096 -0.00239 -0.81189 D80 2.34018 0.00001 -0.00146 -0.00120 -0.00266 2.33753 D81 1.20402 -0.00001 -0.00169 -0.00097 -0.00266 1.20136 D82 -1.92948 -0.00000 -0.00173 -0.00120 -0.00293 -1.93241 D83 3.12586 -0.00000 0.00025 0.00013 0.00038 3.12624 D84 -0.00763 0.00001 0.00021 -0.00010 0.00011 -0.00752 Item Value Threshold Converged? Maximum Force 0.000150 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.021745 0.010000 NO RMS Displacement 0.003946 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460611 0.000000 3 C 2.402374 1.526235 0.000000 4 O 2.710023 2.426912 1.211620 0.000000 5 O 3.602864 2.411056 1.354846 2.245763 0.000000 6 C 2.450197 1.541871 2.591192 3.666697 2.860923 7 C 3.832781 2.604056 3.331278 4.536523 3.008672 8 C 4.911895 3.918490 4.764445 5.952405 4.411245 9 O 5.008660 4.315248 5.417796 6.547966 5.316001 10 N 6.107626 4.998979 5.572862 6.766969 4.916944 11 C 7.332609 6.327911 6.987777 8.176968 6.354910 12 C 8.502975 7.356436 7.812044 8.994529 6.966822 13 O 8.477725 7.214926 7.452356 8.601125 6.453003 14 C 7.625965 6.817484 7.469816 8.595503 6.925122 15 S 9.103326 8.417435 9.199399 10.320558 8.729746 16 N 9.719049 8.621739 9.145697 10.333570 8.324959 17 C 10.942295 9.775140 10.159369 11.325818 9.217600 18 C 11.643171 10.518311 10.797174 11.921978 9.813355 19 O 12.783340 11.631422 11.841396 12.947358 10.803355 20 O 10.994822 9.961275 10.240876 11.338309 9.315383 21 H 1.017615 2.040455 2.437416 2.282433 3.778311 22 H 1.016806 2.044544 3.273896 3.631814 4.406835 23 H 2.159314 1.110583 2.094534 2.934908 2.769522 24 H 4.258341 3.230679 1.873274 2.264474 0.976321 25 H 2.530269 2.137948 3.478648 4.438743 3.926782 26 H 2.785527 2.165534 2.761539 3.717359 2.933269 27 H 4.015417 2.759664 3.593301 4.758113 3.366420 28 H 4.329792 2.973720 3.177411 4.366619 2.427037 29 H 6.371201 5.123901 5.445612 6.621940 4.578958 30 H 7.452985 6.520573 7.369504 8.568651 6.871058 31 H 6.803734 6.139725 6.878862 7.964680 6.498355 32 H 8.022955 7.171494 7.621577 8.706462 6.952753 33 H 9.848438 8.860331 9.505775 10.695691 8.791510 34 H 11.720128 10.566343 11.028242 12.210156 10.121815 35 H 10.821276 9.568371 9.834739 10.980715 8.810067 36 H 11.671100 10.664321 10.872791 11.932621 9.926848 37 H 8.620593 8.055997 9.028434 10.144672 8.730959 6 7 8 9 10 6 C 0.000000 7 C 1.533905 0.000000 8 C 2.527106 1.526376 0.000000 9 O 2.897319 2.424099 1.230142 0.000000 10 N 3.664097 2.444519 1.363145 2.266593 0.000000 11 C 4.917790 3.807714 2.452784 2.777235 1.447561 12 C 6.060625 4.768880 3.678692 4.232232 2.398156 13 O 6.068323 4.691808 3.949089 4.784168 2.620301 14 C 5.301827 4.553785 3.164562 3.171990 2.463864 15 S 6.886160 6.203375 4.716637 4.380167 4.125467 16 N 7.288071 6.030547 4.823847 5.153106 3.642576 17 C 8.500200 7.184761 6.104959 6.545120 4.838952 18 C 9.196741 7.992646 6.909676 7.350882 5.607581 19 O 10.340245 9.116551 8.083466 8.553403 6.764105 20 O 8.579380 7.529050 6.403020 6.787584 5.156495 21 H 3.327763 4.616935 5.815885 5.989412 6.962872 22 H 2.783203 4.074849 4.994130 4.886615 6.286148 23 H 2.155944 2.688160 4.052032 4.474506 5.117092 24 H 3.800177 3.951009 5.313770 6.254128 5.700416 25 H 1.095082 2.134794 2.613980 2.488256 3.928491 26 H 1.095948 2.178233 2.874903 3.248711 3.812543 27 H 2.164424 1.100453 2.120776 2.841266 2.990871 28 H 2.186498 1.093046 2.173046 3.289996 2.532855 29 H 3.966749 2.614275 2.088682 3.182408 1.014614 30 H 5.140600 4.063307 2.637274 2.593990 2.081861 31 H 4.599718 4.128943 2.785978 2.572189 2.558456 32 H 5.695448 4.959508 3.759393 4.002194 2.873177 33 H 7.453023 6.316917 4.961625 5.052161 3.934148 34 H 9.297201 7.962630 6.840125 7.174688 5.648976 35 H 8.402692 7.008344 6.119434 6.734727 4.818531 36 H 9.287309 8.302101 7.213563 7.598808 5.983811 37 H 6.552748 5.989267 4.475918 3.821425 4.239259 11 12 13 14 15 11 C 0.000000 12 C 1.540225 0.000000 13 O 2.416742 1.228317 0.000000 14 C 1.553164 2.570145 3.464056 0.000000 15 S 2.872137 3.523574 4.654347 1.844805 0.000000 16 N 2.455826 1.361569 2.280352 3.098754 3.299067 17 C 3.808604 2.440960 2.793424 4.354590 4.429178 18 C 4.585543 3.347676 3.602370 4.678282 4.616980 19 O 5.783416 4.491151 4.597907 5.866463 5.712116 20 O 4.145531 3.238803 3.627171 3.838781 3.823049 21 H 8.239580 9.345564 9.234360 8.569527 10.086289 22 H 7.415482 8.658471 8.740673 7.741653 9.091040 23 H 6.438263 7.383996 7.210901 7.148970 8.710802 24 H 7.122902 7.617156 6.995100 7.664019 9.492067 25 H 4.976371 6.284352 6.490331 5.270589 6.657772 26 H 5.008238 6.149434 6.152754 5.110091 6.732653 27 H 4.252568 5.105285 5.003018 5.236497 6.769698 28 H 3.980372 4.655773 4.316076 4.750623 6.518257 29 H 2.090500 2.391510 2.107937 3.152265 4.835575 30 H 1.096951 2.177697 3.158768 2.162511 2.918024 31 H 2.156401 3.467492 4.244522 1.089851 2.416012 32 H 2.192907 2.696883 3.342439 1.093339 2.387909 33 H 2.544532 2.036755 3.153083 2.825219 2.505497 34 H 4.538717 3.287153 3.727002 5.112232 4.886877 35 H 4.066655 2.543307 2.401346 4.848774 5.255070 36 H 5.032823 4.179163 4.467698 4.562402 4.459000 37 H 3.127157 4.131727 5.298639 2.402305 1.350687 16 17 18 19 20 16 N 0.000000 17 C 1.445691 0.000000 18 C 2.519199 1.526318 0.000000 19 O 3.642057 2.412072 1.208569 0.000000 20 O 2.700140 2.406051 1.353362 2.257303 0.000000 21 H 10.592562 11.776054 12.475722 13.595771 11.844564 22 H 9.807848 11.088142 11.868596 13.032996 11.253366 23 H 8.625762 9.757650 10.635815 11.737513 10.209012 24 H 8.978435 9.775878 10.299614 11.232159 9.809025 25 H 7.402006 8.709507 9.450371 10.629030 8.815791 26 H 7.378181 8.558295 9.081382 10.210505 8.332884 27 H 6.308953 7.440463 8.412439 9.518007 8.101085 28 H 5.994798 6.996221 7.718687 8.782855 7.278601 29 H 3.747189 4.717133 5.467332 6.550837 5.124455 30 H 2.707515 4.134882 5.106571 6.287776 4.811164 31 H 4.131257 5.423756 5.754157 6.935926 4.857942 32 H 3.246136 4.242916 4.256454 5.388209 3.233746 33 H 1.016105 2.124441 2.901410 4.011289 2.853072 34 H 2.097989 1.094027 2.125165 2.642662 3.181978 35 H 2.064017 1.093684 2.123969 2.768873 3.038860 36 H 3.670161 3.229112 1.874494 2.290120 0.976078 37 H 4.021409 5.303906 5.751871 6.864263 5.091251 21 22 23 24 25 21 H 0.000000 22 H 1.648968 0.000000 23 H 2.547314 2.369542 0.000000 24 H 4.246114 5.131646 3.574225 0.000000 25 H 3.527859 2.477702 2.588455 4.861688 0.000000 26 H 3.610702 3.315083 3.052265 3.749753 1.751860 27 H 4.718043 4.093705 2.383217 4.290326 2.548864 28 H 4.977293 4.767875 3.108764 3.259102 3.055246 29 H 7.135154 6.660268 5.193821 5.258655 4.458989 30 H 8.387147 7.386773 6.514920 7.706794 5.001703 31 H 7.767382 6.900310 6.568835 7.276124 4.465655 32 H 8.919364 8.263096 7.583268 7.588319 5.831068 33 H 10.768965 9.870838 8.909129 9.498438 7.431495 34 H 12.567987 11.797136 10.481088 10.708489 9.432063 35 H 11.596136 11.018578 9.492891 9.304665 8.724759 36 H 12.507003 11.972442 10.971252 10.365254 9.550293 37 H 9.628797 8.468153 8.292270 9.573550 6.127129 26 27 28 29 30 26 H 0.000000 27 H 3.076377 0.000000 28 H 2.499452 1.759978 0.000000 29 H 4.099175 3.097818 2.285090 0.000000 30 H 5.400246 4.297005 4.464567 2.837173 0.000000 31 H 4.338336 4.900886 4.472001 3.389503 2.584447 32 H 5.346167 5.744456 4.933404 3.276289 3.062635 33 H 7.517714 6.630999 6.424375 4.270694 2.574267 34 H 9.425818 8.121793 7.851569 5.595452 4.638739 35 H 8.502749 7.200582 6.694626 4.481078 4.477644 36 H 8.956062 8.931291 8.002730 5.922168 5.732963 37 H 6.529865 6.445587 6.518388 5.118173 2.752218 31 32 33 34 35 31 H 0.000000 32 H 1.775599 0.000000 33 H 3.837153 3.144516 0.000000 34 H 6.171362 5.132131 2.484833 0.000000 35 H 5.866764 4.680930 2.976367 1.765974 0.000000 36 H 5.515637 3.833033 3.772313 3.903319 3.792050 37 H 2.529315 3.295688 3.207866 5.643297 6.077984 36 37 36 H 0.000000 37 H 5.781340 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.090097 1.116326 0.105487 2 6 0 -5.107368 0.105788 -0.277190 3 6 0 -5.496632 -1.188644 0.431552 4 8 0 -6.611176 -1.441418 0.833944 5 8 0 -4.479937 -2.079120 0.526363 6 6 0 -3.690340 0.626620 0.036069 7 6 0 -2.541220 -0.110058 -0.663712 8 6 0 -1.248626 0.700044 -0.611161 9 8 0 -1.221897 1.921559 -0.754108 10 7 0 -0.111754 -0.023820 -0.406939 11 6 0 1.198648 0.585063 -0.493772 12 6 0 2.206179 -0.559972 -0.708408 13 8 0 1.859825 -1.735645 -0.627193 14 6 0 1.499531 1.404154 0.791092 15 16 0 2.871081 2.628200 0.636597 16 7 0 3.479869 -0.173608 -0.995300 17 6 0 4.563502 -1.130493 -0.983759 18 6 0 5.299736 -1.287478 0.344007 19 8 0 6.322083 -1.920395 0.465909 20 8 0 4.687028 -0.654768 1.371556 21 1 0 -7.015769 0.695059 0.140208 22 1 0 -6.105197 1.863784 -0.583696 23 1 0 -5.138341 -0.157061 -1.355775 24 1 0 -4.859157 -2.871127 0.953119 25 1 0 -3.652933 1.672750 -0.285517 26 1 0 -3.541575 0.635462 1.121838 27 1 0 -2.785963 -0.241055 -1.728577 28 1 0 -2.394064 -1.110860 -0.249599 29 1 0 -0.113813 -1.038052 -0.379174 30 1 0 1.217947 1.271832 -1.348921 31 1 0 0.594214 1.944441 1.067258 32 1 0 1.780762 0.742251 1.614611 33 1 0 3.704953 0.809494 -0.871541 34 1 0 5.311000 -0.875547 -1.740822 35 1 0 4.150814 -2.109900 -1.241819 36 1 0 5.231787 -0.833666 2.161469 37 1 0 2.184025 3.526869 -0.101442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6228439 0.0990743 0.0903562 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.8923391184 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13444053 A.U. after 9 cycles Convg = 0.8657D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000118382 RMS 0.000025937 Step number 48 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 2.45D-02 DXMaxT set to 1.80D-01 Eigenvalues --- 0.00100 0.00217 0.00254 0.00315 0.00447 Eigenvalues --- 0.00525 0.00602 0.00837 0.00903 0.01072 Eigenvalues --- 0.01423 0.01884 0.01978 0.02620 0.03038 Eigenvalues --- 0.03399 0.03507 0.03583 0.03944 0.03978 Eigenvalues --- 0.04194 0.04235 0.04291 0.04318 0.04719 Eigenvalues --- 0.04855 0.04967 0.05139 0.05488 0.05605 Eigenvalues --- 0.05684 0.05904 0.06125 0.07049 0.07283 Eigenvalues --- 0.07588 0.08913 0.09585 0.10783 0.12103 Eigenvalues --- 0.12751 0.12927 0.13846 0.14099 0.14954 Eigenvalues --- 0.15984 0.16019 0.16091 0.16150 0.16439 Eigenvalues --- 0.17163 0.18583 0.18966 0.19802 0.20522 Eigenvalues --- 0.21820 0.22194 0.22780 0.23078 0.23535 Eigenvalues --- 0.24091 0.24589 0.25094 0.25211 0.25762 Eigenvalues --- 0.25828 0.26096 0.27064 0.27584 0.27773 Eigenvalues --- 0.31372 0.32805 0.33651 0.34199 0.34262 Eigenvalues --- 0.34309 0.34317 0.34341 0.34395 0.34562 Eigenvalues --- 0.34628 0.34976 0.35100 0.36339 0.37542 Eigenvalues --- 0.38384 0.38845 0.41374 0.43431 0.43930 Eigenvalues --- 0.44094 0.46213 0.49064 0.59858 0.61152 Eigenvalues --- 0.63723 0.64546 0.69125 0.74406 0.76675 Eigenvalues --- 0.91848 0.92593 0.93729 0.94077 1.00394 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.30939 -0.71186 -0.99757 0.24779 -0.06675 DIIS coeff's: 0.35309 -0.10564 0.06034 -0.11939 0.03702 DIIS coeff's: -0.04714 0.01508 0.04138 -0.11728 0.19012 DIIS coeff's: -0.07465 -0.01394 Cosine: 0.504 > 0.500 Length: 3.251 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00745978 RMS(Int)= 0.00002971 Iteration 2 RMS(Cart)= 0.00003603 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76015 -0.00001 -0.00012 -0.00008 -0.00019 2.75996 R2 1.92301 -0.00000 0.00002 -0.00005 -0.00004 1.92297 R3 1.92149 -0.00000 -0.00002 -0.00003 -0.00005 1.92144 R4 2.88417 -0.00000 -0.00026 0.00004 -0.00022 2.88395 R5 2.91371 0.00002 0.00041 0.00001 0.00041 2.91413 R6 2.09870 -0.00001 -0.00003 -0.00006 -0.00009 2.09861 R7 2.28963 0.00001 -0.00002 0.00001 -0.00001 2.28962 R8 2.56029 -0.00005 0.00016 -0.00001 0.00015 2.56043 R9 1.84498 0.00005 0.00002 0.00002 0.00004 1.84502 R10 2.89866 -0.00003 -0.00002 -0.00004 -0.00006 2.89861 R11 2.06941 0.00000 -0.00007 0.00004 -0.00002 2.06938 R12 2.07104 0.00000 -0.00000 0.00005 0.00005 2.07109 R13 2.88443 0.00004 0.00010 0.00003 0.00013 2.88456 R14 2.07955 -0.00001 0.00004 -0.00006 -0.00002 2.07953 R15 2.06556 0.00001 -0.00005 0.00002 -0.00003 2.06553 R16 2.32463 -0.00005 0.00005 -0.00001 0.00004 2.32467 R17 2.57597 0.00004 -0.00005 -0.00004 -0.00009 2.57588 R18 2.73549 0.00004 0.00036 -0.00011 0.00025 2.73575 R19 1.91734 -0.00001 0.00007 -0.00005 0.00002 1.91736 R20 2.91060 0.00012 0.00015 0.00005 0.00020 2.91080 R21 2.93505 -0.00004 -0.00012 0.00022 0.00010 2.93515 R22 2.07294 0.00001 0.00005 0.00006 0.00010 2.07304 R23 2.32118 0.00003 0.00001 0.00004 0.00005 2.32124 R24 2.57299 -0.00005 -0.00036 -0.00007 -0.00043 2.57257 R25 3.48618 -0.00007 0.00003 -0.00038 -0.00035 3.48582 R26 2.05952 0.00001 -0.00002 -0.00004 -0.00006 2.05946 R27 2.06611 0.00002 -0.00000 0.00010 0.00010 2.06621 R28 2.55243 0.00002 -0.00017 0.00022 0.00005 2.55248 R29 2.73196 0.00003 -0.00040 0.00009 -0.00031 2.73165 R30 1.92016 -0.00001 -0.00006 -0.00006 -0.00012 1.92004 R31 2.88432 0.00002 0.00006 0.00001 0.00007 2.88439 R32 2.06741 -0.00000 0.00007 0.00000 0.00007 2.06748 R33 2.06676 0.00000 0.00001 0.00000 0.00001 2.06678 R34 2.28387 0.00001 0.00007 -0.00004 0.00004 2.28390 R35 2.55748 -0.00007 -0.00022 -0.00003 -0.00026 2.55723 R36 1.84452 0.00007 0.00007 0.00004 0.00011 1.84463 A1 1.91193 0.00000 0.00025 0.00014 0.00039 1.91232 A2 1.91878 0.00000 0.00028 0.00012 0.00040 1.91918 A3 1.89013 -0.00000 0.00011 0.00017 0.00028 1.89041 A4 1.86870 0.00002 0.00043 0.00016 0.00059 1.86929 A5 1.90859 -0.00001 -0.00021 -0.00015 -0.00036 1.90823 A6 1.98169 0.00000 0.00008 0.00033 0.00041 1.98210 A7 2.01146 -0.00002 -0.00046 -0.00023 -0.00069 2.01077 A8 1.81641 -0.00000 0.00028 0.00000 0.00028 1.81669 A9 1.87852 0.00001 -0.00009 -0.00009 -0.00019 1.87834 A10 2.17217 0.00001 0.00057 0.00006 0.00064 2.17281 A11 1.98071 -0.00003 -0.00045 -0.00019 -0.00064 1.98008 A12 2.12931 0.00003 -0.00015 0.00014 -0.00000 2.12931 A13 1.84657 -0.00000 0.00011 -0.00015 -0.00004 1.84653 A14 2.01925 -0.00000 0.00020 0.00020 0.00040 2.01965 A15 1.86965 -0.00001 -0.00013 -0.00031 -0.00043 1.86921 A16 1.90578 0.00001 -0.00004 -0.00014 -0.00018 1.90560 A17 1.87468 0.00002 0.00002 0.00017 0.00018 1.87487 A18 1.93281 -0.00001 0.00000 0.00009 0.00010 1.93290 A19 1.85312 -0.00000 -0.00008 -0.00004 -0.00012 1.85300 A20 1.94315 0.00001 0.00008 -0.00008 -0.00000 1.94315 A21 1.90923 0.00000 0.00000 0.00005 0.00005 1.90929 A22 1.94738 -0.00000 0.00010 -0.00000 0.00009 1.94748 A23 1.85963 0.00001 0.00004 0.00002 0.00006 1.85969 A24 1.93788 -0.00001 -0.00013 0.00006 -0.00006 1.93781 A25 1.86247 -0.00000 -0.00010 -0.00005 -0.00015 1.86233 A26 2.14291 0.00005 0.00014 0.00003 0.00018 2.14309 A27 2.01484 -0.00006 -0.00013 0.00005 -0.00009 2.01475 A28 2.12538 0.00001 -0.00001 -0.00008 -0.00009 2.12529 A29 2.12073 0.00005 -0.00032 0.00016 -0.00025 2.12048 A30 2.13321 0.00002 0.00056 0.00007 0.00055 2.13376 A31 2.00860 -0.00007 0.00014 -0.00017 -0.00013 2.00846 A32 1.86275 -0.00002 0.00012 -0.00012 -0.00000 1.86274 A33 1.92577 -0.00003 0.00005 0.00010 0.00015 1.92592 A34 1.90290 0.00001 -0.00025 0.00008 -0.00016 1.90274 A35 1.96126 0.00006 0.00099 -0.00020 0.00079 1.96205 A36 1.92334 -0.00000 -0.00059 -0.00019 -0.00078 1.92256 A37 1.88738 -0.00002 -0.00036 0.00033 -0.00002 1.88736 A38 2.11518 -0.00000 0.00004 0.00023 0.00027 2.11545 A39 2.01566 0.00009 -0.00016 -0.00006 -0.00023 2.01543 A40 2.15233 -0.00009 0.00013 -0.00016 -0.00004 2.15229 A41 2.00938 0.00005 -0.00009 0.00003 -0.00006 2.00932 A42 1.88614 0.00000 0.00018 -0.00004 0.00014 1.88628 A43 1.93228 -0.00004 0.00021 0.00017 0.00038 1.93266 A44 1.88585 -0.00004 0.00020 -0.00022 -0.00002 1.88584 A45 1.84786 0.00002 -0.00032 0.00002 -0.00030 1.84755 A46 1.89962 0.00001 -0.00020 0.00004 -0.00017 1.89945 A47 1.68005 0.00002 -0.00027 -0.00004 -0.00032 1.67974 A48 2.10794 -0.00000 0.00102 -0.00005 0.00099 2.10892 A49 2.04441 0.00003 0.00096 -0.00002 0.00096 2.04537 A50 2.06392 -0.00002 0.00070 0.00005 0.00078 2.06470 A51 2.02259 -0.00003 -0.00002 -0.00001 -0.00002 2.02257 A52 1.93090 0.00001 0.00033 -0.00004 0.00029 1.93119 A53 1.88389 0.00001 0.00015 -0.00015 -0.00000 1.88389 A54 1.87169 0.00001 -0.00018 0.00007 -0.00011 1.87158 A55 1.87043 0.00001 -0.00004 0.00007 0.00003 1.87046 A56 1.87887 -0.00000 -0.00028 0.00006 -0.00022 1.87865 A57 2.15273 -0.00002 -0.00025 -0.00006 -0.00031 2.15242 A58 1.97580 0.00001 0.00012 0.00003 0.00015 1.97596 A59 2.15462 0.00001 0.00013 0.00002 0.00016 2.15478 A60 1.85051 0.00000 -0.00009 0.00008 -0.00001 1.85051 D1 -0.68588 -0.00000 0.00386 0.00106 0.00493 -0.68096 D2 -2.87635 0.00002 0.00429 0.00133 0.00562 -2.87073 D3 1.30871 0.00001 0.00451 0.00134 0.00585 1.31456 D4 -2.76092 -0.00001 0.00341 0.00069 0.00410 -2.75682 D5 1.33179 0.00001 0.00384 0.00096 0.00480 1.33659 D6 -0.76633 0.00000 0.00406 0.00097 0.00503 -0.76131 D7 0.39465 -0.00001 -0.00775 -0.00371 -0.01146 0.38319 D8 -2.79396 -0.00003 -0.00807 -0.00355 -0.01162 -2.80558 D9 2.52180 -0.00003 -0.00801 -0.00393 -0.01194 2.50985 D10 -0.66681 -0.00005 -0.00833 -0.00376 -0.01210 -0.67891 D11 -1.70869 -0.00002 -0.00819 -0.00417 -0.01235 -1.72104 D12 1.38588 -0.00004 -0.00850 -0.00400 -0.01250 1.37338 D13 -2.84132 -0.00002 -0.00002 -0.00064 -0.00066 -2.84198 D14 -0.75188 0.00000 0.00003 -0.00053 -0.00049 -0.75237 D15 1.24787 -0.00001 -0.00015 -0.00081 -0.00095 1.24692 D16 1.33635 -0.00002 -0.00009 -0.00058 -0.00068 1.33567 D17 -2.85740 -0.00000 -0.00004 -0.00047 -0.00051 -2.85791 D18 -0.85766 -0.00001 -0.00022 -0.00075 -0.00097 -0.85862 D19 -0.68112 -0.00001 -0.00011 -0.00039 -0.00050 -0.68162 D20 1.40832 0.00001 -0.00006 -0.00028 -0.00034 1.40798 D21 -2.87512 -0.00000 -0.00024 -0.00055 -0.00079 -2.87591 D22 -3.09490 0.00001 0.00025 -0.00015 0.00010 -3.09479 D23 0.00098 -0.00001 -0.00004 0.00001 -0.00003 0.00095 D24 2.86214 0.00001 -0.00056 -0.00027 -0.00083 2.86131 D25 0.81149 -0.00001 -0.00066 -0.00028 -0.00094 0.81056 D26 -1.24522 -0.00000 -0.00059 -0.00025 -0.00085 -1.24606 D27 0.77546 0.00001 -0.00054 -0.00013 -0.00066 0.77479 D28 -1.27519 -0.00001 -0.00063 -0.00014 -0.00077 -1.27596 D29 2.95128 0.00000 -0.00057 -0.00011 -0.00068 2.95060 D30 -1.24090 0.00001 -0.00045 -0.00022 -0.00067 -1.24158 D31 2.99163 -0.00001 -0.00055 -0.00023 -0.00078 2.99085 D32 0.93492 -0.00000 -0.00048 -0.00021 -0.00069 0.93423 D33 -0.68884 -0.00003 -0.00052 -0.00049 -0.00101 -0.68985 D34 2.46375 -0.00001 -0.00026 -0.00054 -0.00081 2.46294 D35 1.39163 -0.00001 -0.00045 -0.00046 -0.00091 1.39072 D36 -1.73896 -0.00000 -0.00019 -0.00051 -0.00071 -1.73967 D37 -2.87000 -0.00002 -0.00061 -0.00047 -0.00108 -2.87108 D38 0.28259 -0.00001 -0.00036 -0.00052 -0.00088 0.28171 D39 3.01033 -0.00001 0.00063 -0.00014 0.00050 3.01083 D40 0.09637 -0.00003 0.00011 -0.00043 -0.00034 0.09603 D41 -0.12039 0.00000 0.00088 -0.00019 0.00070 -0.11969 D42 -3.03435 -0.00002 0.00036 -0.00048 -0.00014 -3.03449 D43 -2.79901 -0.00002 -0.00328 -0.00083 -0.00411 -2.80312 D44 1.34856 -0.00006 -0.00460 -0.00057 -0.00516 1.34340 D45 -0.72181 -0.00003 -0.00405 -0.00108 -0.00513 -0.72693 D46 0.13020 0.00001 -0.00270 -0.00054 -0.00324 0.12696 D47 -2.00541 -0.00003 -0.00402 -0.00027 -0.00429 -2.00971 D48 2.20740 0.00000 -0.00347 -0.00078 -0.00426 2.20314 D49 -0.14302 0.00001 0.00425 -0.00030 0.00395 -0.13907 D50 2.99311 0.00001 0.00436 -0.00029 0.00407 2.99717 D51 1.97014 -0.00001 0.00498 -0.00037 0.00461 1.97475 D52 -1.17691 -0.00001 0.00509 -0.00037 0.00472 -1.17219 D53 -2.20688 0.00000 0.00480 -0.00023 0.00457 -2.20231 D54 0.92925 0.00000 0.00491 -0.00022 0.00468 0.93394 D55 -2.83584 0.00002 0.00758 0.00007 0.00764 -2.82820 D56 -0.72632 0.00001 0.00793 -0.00024 0.00769 -0.71863 D57 1.35255 -0.00001 0.00790 -0.00011 0.00779 1.36034 D58 1.37074 0.00003 0.00675 0.00028 0.00703 1.37778 D59 -2.80292 0.00002 0.00710 -0.00002 0.00708 -2.79584 D60 -0.72405 0.00000 0.00708 0.00010 0.00718 -0.71687 D61 -0.75602 0.00001 0.00709 0.00042 0.00752 -0.74850 D62 1.35350 -0.00001 0.00744 0.00012 0.00756 1.36107 D63 -2.85081 -0.00002 0.00742 0.00025 0.00767 -2.84315 D64 2.94808 -0.00001 0.00288 0.00003 0.00291 2.95100 D65 0.19798 -0.00002 -0.00505 0.00007 -0.00498 0.19300 D66 -0.19910 -0.00001 0.00299 0.00004 0.00303 -0.19607 D67 -2.94921 -0.00002 -0.00493 0.00007 -0.00486 -2.95407 D68 1.29393 -0.00002 -0.00529 -0.00034 -0.00563 1.28830 D69 -0.81574 -0.00002 -0.00563 -0.00014 -0.00577 -0.82151 D70 -2.84860 -0.00003 -0.00532 -0.00009 -0.00541 -2.85401 D71 -1.59066 -0.00001 -0.00545 -0.00078 -0.00622 -1.59689 D72 2.55755 -0.00001 -0.00546 -0.00084 -0.00630 2.55125 D73 0.50599 -0.00002 -0.00540 -0.00080 -0.00620 0.49979 D74 1.15519 0.00001 0.00263 -0.00083 0.00179 1.15698 D75 -0.97978 0.00001 0.00262 -0.00090 0.00172 -0.97806 D76 -3.03134 0.00000 0.00268 -0.00086 0.00182 -3.02952 D77 -2.97789 -0.00001 -0.00280 0.00082 -0.00198 -2.97987 D78 0.17152 0.00000 -0.00298 0.00100 -0.00198 0.16954 D79 -0.81189 -0.00001 -0.00252 0.00082 -0.00170 -0.81359 D80 2.33753 -0.00000 -0.00269 0.00100 -0.00170 2.33583 D81 1.20136 -0.00001 -0.00295 0.00096 -0.00199 1.19937 D82 -1.93241 0.00000 -0.00313 0.00114 -0.00199 -1.93440 D83 3.12624 -0.00001 0.00041 -0.00022 0.00019 3.12643 D84 -0.00752 0.00000 0.00024 -0.00004 0.00019 -0.00732 Item Value Threshold Converged? Maximum Force 0.000118 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.038772 0.010000 NO RMS Displacement 0.007460 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460508 0.000000 3 C 2.402719 1.526118 0.000000 4 O 2.709045 2.427199 1.211613 0.000000 5 O 3.604722 2.410516 1.354923 2.245824 0.000000 6 C 2.449980 1.542090 2.590710 3.663893 2.863940 7 C 3.832886 2.604544 3.330706 4.535632 3.007849 8 C 4.911639 3.918822 4.764089 5.950458 4.412955 9 O 5.008580 4.315610 5.417760 6.546047 5.318533 10 N 6.107163 4.999300 5.572381 6.764565 4.918925 11 C 7.331952 6.328163 6.987361 8.174252 6.357488 12 C 8.502942 7.357474 7.811634 8.992230 6.967969 13 O 8.477749 7.215985 7.451880 8.599217 6.453215 14 C 7.621474 6.815102 7.468532 8.589863 6.931546 15 S 9.092224 8.409514 9.194205 10.310968 8.733480 16 N 9.719357 8.623237 9.145386 10.331247 8.325998 17 C 10.942728 9.776886 10.159272 11.323797 9.218595 18 C 11.644527 10.521708 10.799389 11.920812 9.819440 19 O 12.784205 11.634240 11.842854 12.945443 10.808425 20 O 10.997909 9.967081 10.246360 11.339178 9.327422 21 H 1.017594 2.040613 2.436531 2.281015 3.777748 22 H 1.016780 2.044706 3.273613 3.631042 4.407026 23 H 2.159467 1.110535 2.094621 2.939842 2.763203 24 H 4.259988 3.230288 1.873333 2.264516 0.976343 25 H 2.529763 2.137801 3.478129 4.436176 3.929096 26 H 2.784690 2.165611 2.761117 3.711079 2.941922 27 H 4.015857 2.759917 3.592227 4.759583 3.359878 28 H 4.330184 2.974690 3.177294 4.365807 2.427075 29 H 6.371235 5.124761 5.445427 6.620282 4.580207 30 H 7.454569 6.522085 7.369837 8.567754 6.872151 31 H 6.795804 6.133436 6.873252 7.954088 6.501143 32 H 8.023663 7.175022 7.626793 8.706494 6.967411 33 H 9.848159 8.861226 9.505420 10.692931 8.793595 34 H 11.720241 10.567351 11.027260 12.207879 10.120809 35 H 10.821710 9.569998 9.834100 10.978789 8.809107 36 H 11.674696 10.670921 10.879419 11.933987 9.941251 37 H 8.604413 8.041601 9.016549 10.129245 8.726458 6 7 8 9 10 6 C 0.000000 7 C 1.533876 0.000000 8 C 2.527135 1.526443 0.000000 9 O 2.897880 2.424293 1.230162 0.000000 10 N 3.663786 2.444469 1.363095 2.266508 0.000000 11 C 4.917476 3.807752 2.452684 2.776832 1.447694 12 C 6.060518 4.769793 3.679384 4.232831 2.398345 13 O 6.068095 4.692602 3.949667 4.784645 2.620458 14 C 5.298747 4.552098 3.161931 3.166843 2.464141 15 S 6.877990 6.197618 4.709877 4.368404 4.124218 16 N 7.288192 6.031997 4.824902 5.154198 3.642730 17 C 8.500403 7.186433 6.106161 6.546213 4.839476 18 C 9.198591 7.996570 6.913068 7.353478 5.611300 19 O 10.341573 9.119838 8.086400 8.555807 6.767219 20 O 8.583636 7.535883 6.409040 6.791893 5.163809 21 H 3.327176 4.617385 5.815877 5.989736 6.962408 22 H 2.785516 4.077079 4.996602 4.889477 6.288409 23 H 2.155958 2.688790 4.052213 4.474137 5.117680 24 H 3.801924 3.949846 5.314635 6.255883 5.701389 25 H 1.095069 2.134895 2.613897 2.488649 3.928123 26 H 1.095972 2.178295 2.875333 3.250102 3.812301 27 H 2.164428 1.100440 2.120871 2.841167 2.991164 28 H 2.186528 1.093032 2.173049 3.290186 2.532603 29 H 3.966667 2.614668 2.088953 3.182560 1.014626 30 H 5.142254 4.063942 2.638529 2.596391 2.081901 31 H 4.593102 4.123535 2.780733 2.566104 2.556077 32 H 5.697614 4.963472 3.761330 4.000655 2.877445 33 H 7.452935 6.317826 4.962238 5.052594 3.934425 34 H 9.296838 7.963201 6.840326 7.175094 5.648200 35 H 8.402507 7.009699 6.120233 6.735625 4.818214 36 H 9.292338 8.309818 7.220376 7.603739 5.992071 37 H 6.539283 5.976584 4.463354 3.804678 4.232334 11 12 13 14 15 11 C 0.000000 12 C 1.540330 0.000000 13 O 2.417040 1.228346 0.000000 14 C 1.553216 2.570957 3.466856 0.000000 15 S 2.871963 3.528926 4.661711 1.844618 0.000000 16 N 2.455556 1.361344 2.280151 3.096904 3.304100 17 C 3.808895 2.441305 2.793961 4.355013 4.438479 18 C 4.589101 3.351084 3.607249 4.682723 4.632402 19 O 5.786604 4.493715 4.601474 5.871489 5.729196 20 O 4.152263 3.245232 3.636344 3.846143 3.840509 21 H 8.238982 9.345654 9.234436 8.564693 10.075197 22 H 7.417782 8.661719 8.743652 7.739567 9.081319 23 H 6.438735 7.386409 7.213537 7.146535 8.702284 24 H 7.124501 7.617118 6.994152 7.669688 9.495956 25 H 4.975898 6.284558 6.490440 5.265659 6.646201 26 H 5.008004 6.148110 6.151234 5.107851 6.726403 27 H 4.253037 5.107962 5.005529 5.234718 6.763072 28 H 3.980255 4.655804 4.316011 4.750676 6.515883 29 H 2.090544 2.391322 2.107749 3.154121 4.837329 30 H 1.097006 2.177263 3.157302 2.162582 2.914796 31 H 2.156529 3.467143 4.244315 1.089819 2.415810 32 H 2.193266 2.695760 3.346253 1.093390 2.387531 33 H 2.544533 2.037085 3.153548 2.823568 2.510196 34 H 4.537748 3.286206 3.725646 5.111764 4.894840 35 H 4.066105 2.542641 2.400358 4.848668 5.263260 36 H 5.040319 4.185761 4.477377 4.571382 4.478672 37 H 3.123369 4.132838 5.299712 2.401842 1.350715 16 17 18 19 20 16 N 0.000000 17 C 1.445526 0.000000 18 C 2.519075 1.526353 0.000000 19 O 3.641943 2.411921 1.208588 0.000000 20 O 2.700013 2.406092 1.353226 2.257292 0.000000 21 H 10.593135 11.776711 12.476802 13.596253 11.847076 22 H 9.811931 11.092261 11.873446 13.037411 11.259633 23 H 8.629175 9.761584 10.641405 11.742581 10.216805 24 H 8.978133 9.775513 10.304335 11.235809 9.819820 25 H 7.402670 8.710201 9.452060 10.630364 8.819075 26 H 7.376418 8.556456 9.081261 10.209856 8.335406 27 H 6.312953 7.444757 8.418679 9.523587 8.109818 28 H 5.995012 6.996748 7.722209 8.785582 7.285898 29 H 3.746927 4.717366 5.471386 6.554021 5.132865 30 H 2.708318 4.134950 5.109618 6.290340 4.817176 31 H 4.130385 5.424038 5.757616 6.939932 4.863763 32 H 3.238294 4.237831 4.254905 5.387643 3.234971 33 H 1.016041 2.124715 2.902507 4.012793 2.853820 34 H 2.098081 1.094064 2.125141 2.642835 3.181446 35 H 2.063879 1.093691 2.124026 2.768001 3.039702 36 H 3.670130 3.229182 1.874412 2.290155 0.976136 37 H 4.025512 5.311118 5.765442 6.879654 5.107103 21 22 23 24 25 21 H 0.000000 22 H 1.649099 0.000000 23 H 2.549948 2.368701 0.000000 24 H 4.245324 5.131651 3.569880 0.000000 25 H 3.527655 2.480529 2.587978 4.863166 0.000000 26 H 3.607974 3.317153 3.052283 3.755590 1.751790 27 H 4.719899 4.095753 2.383643 4.284895 2.549329 28 H 4.977545 4.769988 3.110236 3.258403 3.055302 29 H 7.135139 6.662787 5.195405 5.258900 4.458952 30 H 8.389071 7.391425 6.515772 7.707041 5.003973 31 H 7.758715 6.895361 6.562382 7.277815 4.457868 32 H 8.919553 8.265829 7.587095 7.602220 5.830607 33 H 10.768896 9.874137 8.911202 9.499367 7.431609 34 H 12.568561 11.800971 10.483974 10.706217 9.432424 35 H 11.596904 11.022715 9.497197 9.302249 8.725345 36 H 12.509772 11.979085 10.979810 10.378521 9.554075 37 H 9.612668 8.453219 8.275742 9.569262 6.110874 26 27 28 29 30 26 H 0.000000 27 H 3.076401 0.000000 28 H 2.499366 1.759861 0.000000 29 H 4.098721 3.098824 2.285107 0.000000 30 H 5.402608 4.297202 4.464306 2.836014 0.000000 31 H 4.332673 4.895596 4.467802 3.387703 2.587688 32 H 5.348719 5.748345 4.939687 3.282888 3.062172 33 H 7.516546 6.633607 6.424541 4.270742 2.575246 34 H 9.423726 8.124710 7.850805 5.594091 4.637220 35 H 8.500058 7.205076 6.694473 4.480282 4.476711 36 H 8.959471 8.940736 8.011225 5.931677 5.739680 37 H 6.520117 6.430571 6.508817 5.113176 2.745696 31 32 33 34 35 31 H 0.000000 32 H 1.775507 0.000000 33 H 3.837996 3.136113 0.000000 34 H 6.171719 5.126110 2.484994 0.000000 35 H 5.865540 4.676857 2.976412 1.765869 0.000000 36 H 5.523002 3.836640 3.773417 3.902874 3.792740 37 H 2.531064 3.295869 3.214042 5.650008 6.082651 36 37 36 H 0.000000 37 H 5.799924 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.088115 1.116441 0.113918 2 6 0 -5.107260 0.106356 -0.274326 3 6 0 -5.495652 -1.190511 0.430178 4 8 0 -6.606544 -1.440233 0.844380 5 8 0 -4.482641 -2.087083 0.506229 6 6 0 -3.689141 0.624790 0.039053 7 6 0 -2.541203 -0.110261 -0.664306 8 6 0 -1.248238 0.699338 -0.611210 9 8 0 -1.220991 1.921139 -0.751784 10 7 0 -0.111526 -0.025403 -0.409552 11 6 0 1.198994 0.583635 -0.495746 12 6 0 2.206988 -0.561581 -0.707981 13 8 0 1.860149 -1.737350 -0.629855 14 6 0 1.498001 1.405623 0.787768 15 16 0 2.861057 2.638253 0.628648 16 7 0 3.481697 -0.175093 -0.989055 17 6 0 4.565323 -1.131748 -0.978420 18 6 0 5.302986 -1.288288 0.348645 19 8 0 6.324474 -1.922794 0.469680 20 8 0 4.692798 -0.653462 1.376208 21 1 0 -7.013595 0.695248 0.153687 22 1 0 -6.106921 1.864617 -0.574356 23 1 0 -5.139734 -0.152235 -1.353846 24 1 0 -4.860929 -2.880087 0.932008 25 1 0 -3.651583 1.671979 -0.279006 26 1 0 -3.539362 0.630009 1.124730 27 1 0 -2.787402 -0.238326 -1.729178 28 1 0 -2.393717 -1.112259 -0.253250 29 1 0 -0.113483 -1.039694 -0.383566 30 1 0 1.219237 1.268599 -1.352389 31 1 0 0.590031 1.940248 1.066106 32 1 0 1.785911 0.746467 1.611250 33 1 0 3.706181 0.808349 -0.867447 34 1 0 5.312147 -0.877207 -1.736338 35 1 0 4.152468 -2.111269 -1.235809 36 1 0 5.238488 -0.832216 2.165582 37 1 0 2.168212 3.528244 -0.114530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6212431 0.0990995 0.0903289 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.5880663187 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13444203 A.U. after 10 cycles Convg = 0.4497D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000202133 RMS 0.000037788 Step number 49 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+01 RLast= 4.57D-02 DXMaxT set to 1.80D-01 Eigenvalues --- 0.00095 0.00169 0.00255 0.00313 0.00437 Eigenvalues --- 0.00517 0.00589 0.00806 0.00887 0.01037 Eigenvalues --- 0.01420 0.01877 0.02020 0.02624 0.03018 Eigenvalues --- 0.03397 0.03498 0.03615 0.03941 0.03980 Eigenvalues --- 0.04153 0.04229 0.04305 0.04325 0.04716 Eigenvalues --- 0.04834 0.04983 0.05166 0.05486 0.05602 Eigenvalues --- 0.05671 0.05891 0.06238 0.07077 0.07277 Eigenvalues --- 0.07598 0.08917 0.09584 0.10789 0.12115 Eigenvalues --- 0.12747 0.12929 0.13843 0.14072 0.14987 Eigenvalues --- 0.15959 0.16016 0.16070 0.16147 0.16431 Eigenvalues --- 0.17325 0.18578 0.18880 0.19809 0.20503 Eigenvalues --- 0.21875 0.22194 0.22780 0.23113 0.23543 Eigenvalues --- 0.24159 0.24534 0.25134 0.25186 0.25789 Eigenvalues --- 0.25848 0.26665 0.26959 0.27583 0.27883 Eigenvalues --- 0.31687 0.32350 0.33516 0.34196 0.34269 Eigenvalues --- 0.34299 0.34317 0.34328 0.34372 0.34567 Eigenvalues --- 0.34594 0.34800 0.35116 0.36722 0.37603 Eigenvalues --- 0.38361 0.38894 0.39908 0.42318 0.43925 Eigenvalues --- 0.43977 0.46360 0.47770 0.59712 0.61101 Eigenvalues --- 0.63565 0.64477 0.68321 0.74158 0.76667 Eigenvalues --- 0.91934 0.92532 0.93718 0.94080 1.00375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.443 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.59491 -0.77788 0.09944 -0.01097 0.01217 DIIS coeff's: 0.14689 -0.03938 -0.02040 0.00614 -0.01946 DIIS coeff's: -0.00924 0.03065 -0.00760 -0.02709 0.02182 Cosine: 0.765 > 0.500 Length: 1.422 GDIIS step was calculated using 15 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00513485 RMS(Int)= 0.00001645 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75996 -0.00002 -0.00009 -0.00012 -0.00021 2.75975 R2 1.92297 -0.00001 -0.00003 -0.00003 -0.00005 1.92292 R3 1.92144 -0.00001 -0.00002 -0.00003 -0.00005 1.92139 R4 2.88395 0.00002 -0.00007 0.00003 -0.00004 2.88391 R5 2.91413 0.00002 0.00022 0.00014 0.00036 2.91449 R6 2.09861 -0.00001 -0.00006 -0.00002 -0.00008 2.09853 R7 2.28962 0.00000 -0.00000 -0.00001 -0.00002 2.28960 R8 2.56043 -0.00006 0.00008 -0.00004 0.00004 2.56047 R9 1.84502 0.00002 0.00005 0.00001 0.00005 1.84508 R10 2.89861 -0.00003 -0.00003 -0.00005 -0.00008 2.89852 R11 2.06938 0.00001 0.00001 -0.00000 0.00001 2.06939 R12 2.07109 0.00000 0.00003 0.00002 0.00004 2.07113 R13 2.88456 0.00001 0.00012 -0.00001 0.00011 2.88467 R14 2.07953 -0.00001 -0.00002 -0.00002 -0.00004 2.07949 R15 2.06553 0.00002 -0.00003 0.00002 -0.00001 2.06553 R16 2.32467 -0.00004 -0.00004 -0.00001 -0.00005 2.32462 R17 2.57588 0.00006 -0.00000 0.00002 0.00002 2.57590 R18 2.73575 0.00000 0.00023 -0.00011 0.00012 2.73587 R19 1.91736 -0.00001 0.00001 0.00002 0.00002 1.91739 R20 2.91080 -0.00004 0.00034 -0.00006 0.00028 2.91108 R21 2.93515 -0.00010 -0.00035 -0.00003 -0.00038 2.93477 R22 2.07304 0.00001 0.00011 -0.00005 0.00006 2.07310 R23 2.32124 0.00001 0.00008 0.00001 0.00009 2.32133 R24 2.57257 0.00004 -0.00020 0.00005 -0.00015 2.57242 R25 3.48582 -0.00007 -0.00011 -0.00007 -0.00018 3.48565 R26 2.05946 -0.00000 0.00000 0.00001 0.00001 2.05947 R27 2.06621 0.00000 0.00005 -0.00003 0.00001 2.06622 R28 2.55248 0.00001 0.00007 -0.00003 0.00004 2.55252 R29 2.73165 0.00005 0.00001 0.00004 0.00004 2.73169 R30 1.92004 0.00001 -0.00001 0.00001 0.00000 1.92004 R31 2.88439 -0.00001 0.00005 -0.00006 -0.00002 2.88437 R32 2.06748 -0.00000 0.00001 -0.00001 0.00001 2.06749 R33 2.06678 -0.00000 -0.00001 0.00000 -0.00000 2.06677 R34 2.28390 0.00000 0.00001 0.00002 0.00002 2.28392 R35 2.55723 -0.00001 -0.00004 -0.00007 -0.00012 2.55711 R36 1.84463 0.00002 0.00008 -0.00001 0.00007 1.84470 A1 1.91232 0.00001 0.00021 0.00014 0.00035 1.91267 A2 1.91918 -0.00001 0.00017 0.00004 0.00021 1.91939 A3 1.89041 0.00000 0.00014 0.00011 0.00025 1.89066 A4 1.86929 0.00002 0.00024 0.00019 0.00043 1.86971 A5 1.90823 -0.00000 -0.00024 -0.00011 -0.00035 1.90788 A6 1.98210 -0.00000 0.00025 -0.00002 0.00023 1.98234 A7 2.01077 -0.00003 -0.00024 -0.00030 -0.00054 2.01023 A8 1.81669 0.00000 0.00011 0.00018 0.00029 1.81698 A9 1.87834 0.00001 -0.00010 0.00007 -0.00003 1.87831 A10 2.17281 0.00001 0.00026 0.00022 0.00048 2.17329 A11 1.98008 -0.00003 -0.00029 -0.00018 -0.00047 1.97961 A12 2.12931 0.00002 0.00003 -0.00005 -0.00003 2.12928 A13 1.84653 0.00001 -0.00004 0.00012 0.00007 1.84660 A14 2.01965 -0.00000 0.00027 0.00015 0.00042 2.02007 A15 1.86921 -0.00000 -0.00021 -0.00015 -0.00036 1.86885 A16 1.90560 0.00000 -0.00018 0.00002 -0.00016 1.90544 A17 1.87487 0.00001 0.00009 0.00000 0.00009 1.87496 A18 1.93290 -0.00001 0.00006 0.00001 0.00008 1.93298 A19 1.85300 -0.00000 -0.00006 -0.00006 -0.00013 1.85288 A20 1.94315 0.00000 -0.00001 -0.00006 -0.00007 1.94308 A21 1.90929 0.00000 0.00004 0.00003 0.00007 1.90935 A22 1.94748 -0.00000 0.00004 0.00003 0.00007 1.94754 A23 1.85969 0.00000 0.00003 0.00000 0.00004 1.85972 A24 1.93781 -0.00001 -0.00003 0.00001 -0.00003 1.93779 A25 1.86233 -0.00000 -0.00006 -0.00001 -0.00007 1.86225 A26 2.14309 0.00000 0.00005 -0.00001 0.00004 2.14313 A27 2.01475 -0.00005 -0.00026 0.00005 -0.00021 2.01454 A28 2.12529 0.00005 0.00020 -0.00003 0.00017 2.12546 A29 2.12048 0.00012 0.00054 -0.00000 0.00052 2.12099 A30 2.13376 -0.00006 -0.00000 -0.00004 -0.00006 2.13369 A31 2.00846 -0.00006 -0.00050 0.00009 -0.00043 2.00803 A32 1.86274 0.00005 -0.00024 -0.00010 -0.00034 1.86241 A33 1.92592 0.00013 -0.00033 0.00037 0.00004 1.92596 A34 1.90274 -0.00003 0.00009 0.00010 0.00019 1.90293 A35 1.96205 -0.00020 0.00035 -0.00029 0.00007 1.96212 A36 1.92256 0.00004 -0.00003 0.00010 0.00007 1.92263 A37 1.88736 0.00002 0.00013 -0.00016 -0.00003 1.88733 A38 2.11545 0.00005 -0.00005 -0.00016 -0.00022 2.11523 A39 2.01543 -0.00009 0.00023 -0.00006 0.00016 2.01559 A40 2.15229 0.00004 -0.00017 0.00023 0.00005 2.15235 A41 2.00932 -0.00016 0.00028 -0.00029 -0.00002 2.00931 A42 1.88628 0.00006 -0.00029 0.00038 0.00009 1.88637 A43 1.93266 -0.00001 0.00004 -0.00035 -0.00030 1.93236 A44 1.88584 0.00007 0.00002 0.00000 0.00002 1.88586 A45 1.84755 0.00004 -0.00012 0.00016 0.00004 1.84760 A46 1.89945 0.00001 0.00007 0.00011 0.00018 1.89963 A47 1.67974 0.00007 0.00045 -0.00025 0.00020 1.67994 A48 2.10892 -0.00001 0.00021 -0.00012 0.00011 2.10903 A49 2.04537 0.00001 0.00009 0.00006 0.00017 2.04554 A50 2.06470 -0.00001 0.00004 -0.00008 -0.00002 2.06468 A51 2.02257 -0.00007 -0.00003 -0.00022 -0.00025 2.02232 A52 1.93119 0.00001 0.00010 0.00008 0.00018 1.93138 A53 1.88389 0.00001 -0.00007 -0.00004 -0.00011 1.88378 A54 1.87158 0.00002 -0.00004 0.00008 0.00005 1.87162 A55 1.87046 0.00002 0.00007 0.00001 0.00007 1.87053 A56 1.87865 0.00000 -0.00004 0.00011 0.00007 1.87872 A57 2.15242 0.00002 -0.00010 0.00007 -0.00003 2.15239 A58 1.97596 -0.00004 0.00006 -0.00012 -0.00006 1.97590 A59 2.15478 0.00001 0.00004 0.00005 0.00009 2.15487 A60 1.85051 0.00000 0.00003 -0.00005 -0.00001 1.85049 D1 -0.68096 -0.00001 0.00227 0.00082 0.00309 -0.67787 D2 -2.87073 0.00001 0.00255 0.00115 0.00370 -2.86703 D3 1.31456 0.00000 0.00268 0.00115 0.00383 1.31839 D4 -2.75682 -0.00001 0.00186 0.00058 0.00244 -2.75438 D5 1.33659 0.00001 0.00214 0.00091 0.00305 1.33964 D6 -0.76131 -0.00000 0.00227 0.00091 0.00318 -0.75813 D7 0.38319 -0.00001 -0.00581 -0.00335 -0.00916 0.37403 D8 -2.80558 -0.00002 -0.00581 -0.00368 -0.00948 -2.81506 D9 2.50985 -0.00002 -0.00609 -0.00355 -0.00965 2.50021 D10 -0.67891 -0.00003 -0.00609 -0.00388 -0.00997 -0.68887 D11 -1.72104 -0.00001 -0.00627 -0.00351 -0.00978 -1.73082 D12 1.37338 -0.00003 -0.00626 -0.00383 -0.01010 1.36328 D13 -2.84198 -0.00001 -0.00079 -0.00050 -0.00129 -2.84327 D14 -0.75237 -0.00000 -0.00066 -0.00051 -0.00117 -0.75355 D15 1.24692 -0.00001 -0.00093 -0.00065 -0.00159 1.24533 D16 1.33567 -0.00001 -0.00076 -0.00045 -0.00121 1.33446 D17 -2.85791 -0.00000 -0.00063 -0.00046 -0.00109 -2.85900 D18 -0.85862 -0.00001 -0.00090 -0.00060 -0.00151 -0.86013 D19 -0.68162 -0.00001 -0.00069 -0.00055 -0.00124 -0.68286 D20 1.40798 0.00000 -0.00056 -0.00056 -0.00112 1.40686 D21 -2.87591 -0.00000 -0.00083 -0.00070 -0.00153 -2.87745 D22 -3.09479 0.00000 0.00002 0.00003 0.00005 -3.09474 D23 0.00095 -0.00001 0.00003 -0.00027 -0.00024 0.00071 D24 2.86131 0.00001 -0.00028 -0.00027 -0.00055 2.86077 D25 0.81056 -0.00000 -0.00034 -0.00025 -0.00059 0.80997 D26 -1.24606 0.00000 -0.00030 -0.00028 -0.00058 -1.24665 D27 0.77479 0.00001 -0.00025 -0.00017 -0.00042 0.77437 D28 -1.27596 -0.00000 -0.00030 -0.00016 -0.00047 -1.27643 D29 2.95060 -0.00000 -0.00027 -0.00019 -0.00046 2.95014 D30 -1.24158 0.00000 -0.00026 -0.00011 -0.00037 -1.24194 D31 2.99085 -0.00000 -0.00031 -0.00009 -0.00041 2.99044 D32 0.93423 -0.00000 -0.00028 -0.00012 -0.00040 0.93383 D33 -0.68985 -0.00002 -0.00128 -0.00063 -0.00191 -0.69176 D34 2.46294 -0.00001 -0.00119 -0.00051 -0.00170 2.46124 D35 1.39072 -0.00001 -0.00123 -0.00062 -0.00184 1.38888 D36 -1.73967 -0.00000 -0.00113 -0.00050 -0.00163 -1.74130 D37 -2.87108 -0.00002 -0.00130 -0.00063 -0.00193 -2.87300 D38 0.28171 -0.00001 -0.00121 -0.00051 -0.00171 0.28000 D39 3.01083 -0.00000 -0.00026 0.00007 -0.00019 3.01064 D40 0.09603 -0.00001 -0.00002 -0.00023 -0.00025 0.09577 D41 -0.11969 0.00001 -0.00016 0.00018 0.00002 -0.11967 D42 -3.03449 -0.00000 0.00007 -0.00012 -0.00004 -3.03453 D43 -2.80312 -0.00007 -0.00089 -0.00004 -0.00093 -2.80405 D44 1.34340 0.00007 -0.00099 0.00015 -0.00083 1.34257 D45 -0.72693 -0.00001 -0.00101 0.00007 -0.00094 -0.72787 D46 0.12696 -0.00006 -0.00106 0.00022 -0.00084 0.12612 D47 -2.00971 0.00008 -0.00115 0.00042 -0.00073 -2.01044 D48 2.20314 0.00000 -0.00118 0.00034 -0.00084 2.20230 D49 -0.13907 -0.00003 0.00130 -0.00015 0.00115 -0.13792 D50 2.99717 -0.00001 0.00146 -0.00001 0.00145 2.99862 D51 1.97475 0.00004 0.00095 0.00007 0.00102 1.97577 D52 -1.17219 0.00006 0.00112 0.00020 0.00132 -1.17088 D53 -2.20231 -0.00005 0.00134 -0.00026 0.00108 -2.20123 D54 0.93394 -0.00002 0.00150 -0.00013 0.00137 0.93531 D55 -2.82820 -0.00008 -0.00328 0.00039 -0.00288 -2.83108 D56 -0.71863 -0.00006 -0.00329 0.00049 -0.00280 -0.72143 D57 1.36034 -0.00002 -0.00336 0.00066 -0.00270 1.35764 D58 1.37778 -0.00010 -0.00299 0.00046 -0.00253 1.37524 D59 -2.79584 -0.00007 -0.00300 0.00055 -0.00245 -2.79829 D60 -0.71687 -0.00004 -0.00307 0.00072 -0.00235 -0.71922 D61 -0.74850 -0.00003 -0.00327 0.00063 -0.00264 -0.75114 D62 1.36107 -0.00000 -0.00328 0.00072 -0.00256 1.35851 D63 -2.84315 0.00003 -0.00335 0.00089 -0.00246 -2.84561 D64 2.95100 -0.00005 0.00036 -0.00023 0.00012 2.95112 D65 0.19300 -0.00003 -0.00080 0.00017 -0.00062 0.19238 D66 -0.19607 -0.00003 0.00053 -0.00010 0.00043 -0.19564 D67 -2.95407 -0.00001 -0.00063 0.00031 -0.00032 -2.95438 D68 1.28830 0.00001 0.00012 -0.00047 -0.00034 1.28796 D69 -0.82151 -0.00001 0.00031 -0.00076 -0.00046 -0.82196 D70 -2.85401 -0.00007 0.00028 -0.00098 -0.00070 -2.85471 D71 -1.59689 0.00000 -0.00206 -0.00054 -0.00261 -1.59950 D72 2.55125 0.00001 -0.00207 -0.00056 -0.00263 2.54862 D73 0.49979 -0.00000 -0.00205 -0.00071 -0.00276 0.49703 D74 1.15698 -0.00001 -0.00090 -0.00092 -0.00182 1.15517 D75 -0.97806 -0.00001 -0.00091 -0.00093 -0.00184 -0.97990 D76 -3.02952 -0.00002 -0.00088 -0.00108 -0.00197 -3.03149 D77 -2.97987 -0.00000 0.00026 0.00053 0.00079 -2.97909 D78 0.16954 -0.00000 0.00038 0.00054 0.00091 0.17046 D79 -0.81359 -0.00001 0.00034 0.00055 0.00089 -0.81270 D80 2.33583 -0.00001 0.00046 0.00055 0.00102 2.33685 D81 1.19937 0.00001 0.00031 0.00072 0.00103 1.20040 D82 -1.93440 0.00001 0.00044 0.00072 0.00116 -1.93324 D83 3.12643 -0.00001 -0.00001 -0.00008 -0.00009 3.12634 D84 -0.00732 -0.00001 0.00012 -0.00007 0.00004 -0.00728 Item Value Threshold Converged? Maximum Force 0.000202 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.029243 0.010000 NO RMS Displacement 0.005135 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460397 0.000000 3 C 2.402992 1.526097 0.000000 4 O 2.708284 2.427475 1.211604 0.000000 5 O 3.606171 2.410148 1.354944 2.245817 0.000000 6 C 2.449746 1.542280 2.590408 3.661661 2.866642 7 C 3.833060 2.605012 3.330028 4.534636 3.006971 8 C 4.911479 3.919117 4.763631 5.948640 4.414248 9 O 5.008801 4.315950 5.417788 6.544573 5.320676 10 N 6.106442 4.999355 5.571357 6.761804 4.919996 11 C 7.331790 6.328628 6.986673 8.171545 6.359078 12 C 8.502145 7.357290 7.809533 8.988389 6.966930 13 O 8.475492 7.214471 7.448176 8.594026 6.449899 14 C 7.620079 6.815038 7.468319 8.585953 6.937053 15 S 9.094345 8.412075 9.195915 10.309151 8.739716 16 N 9.719380 8.623683 9.143612 10.327683 8.324985 17 C 10.941934 9.776618 10.156392 11.319047 9.216149 18 C 11.643081 10.521537 10.797203 11.915538 9.820098 19 O 12.782657 11.634056 11.840536 12.939979 10.808847 20 O 10.995968 9.966916 10.244892 11.333667 9.330989 21 H 1.017567 2.040736 2.436133 2.280356 3.777512 22 H 1.016756 2.044736 3.273485 3.630706 4.407119 23 H 2.159498 1.110493 2.094799 2.943826 2.758223 24 H 4.261327 3.230095 1.873421 2.264577 0.976372 25 H 2.529589 2.137699 3.477885 4.434316 3.931178 26 H 2.783544 2.165678 2.761126 3.706200 2.949788 27 H 4.016638 2.760303 3.591117 4.760539 3.354020 28 H 4.330385 2.975510 3.176847 4.364660 2.426860 29 H 6.370189 5.124595 5.443779 6.617193 4.579795 30 H 7.456261 6.523684 7.370019 8.566834 6.872827 31 H 6.795212 6.134586 6.875452 7.952234 6.510475 32 H 8.018369 7.171695 7.623331 8.698415 6.971321 33 H 9.848948 8.862362 9.504618 10.690047 8.794247 34 H 11.720126 10.567258 11.024258 12.203513 10.117142 35 H 10.819815 9.568626 9.829639 10.972870 8.803968 36 H 11.672395 10.670775 10.878253 11.928182 9.946225 37 H 8.611205 8.047985 9.022221 10.132288 8.735291 6 7 8 9 10 6 C 0.000000 7 C 1.533831 0.000000 8 C 2.527085 1.526502 0.000000 9 O 2.898471 2.424349 1.230136 0.000000 10 N 3.663127 2.444363 1.363105 2.266602 0.000000 11 C 4.917432 3.807944 2.453105 2.777661 1.447760 12 C 6.059654 4.769446 3.679636 4.233755 2.398217 13 O 6.065821 4.691151 3.949089 4.784677 2.619876 14 C 5.298259 4.552173 3.161887 3.166940 2.464060 15 S 6.880355 6.199415 4.711776 4.371803 4.124552 16 N 7.287987 6.032160 4.825673 5.155948 3.642759 17 C 8.499461 7.186105 6.106660 6.547771 4.839358 18 C 9.197671 7.996840 6.913948 7.355009 5.611982 19 O 10.340607 9.120172 8.087345 8.557369 6.768001 20 O 8.582737 7.536453 6.410026 6.793254 5.164858 21 H 3.326752 4.617820 5.815908 5.990182 6.961736 22 H 2.786835 4.078818 4.998316 4.891451 6.289784 23 H 2.156073 2.689820 4.052735 4.473740 5.118728 24 H 3.803581 3.948609 5.315140 6.257379 5.701414 25 H 1.095072 2.134928 2.613729 2.489034 3.927538 26 H 1.095995 2.178328 2.875511 3.251566 3.811271 27 H 2.164423 1.100420 2.120934 2.840550 2.991775 28 H 2.186535 1.093030 2.173080 3.290371 2.532155 29 H 3.965540 2.614384 2.088935 3.182610 1.014637 30 H 5.143611 4.064739 2.639602 2.598233 2.082123 31 H 4.593940 4.124879 2.781144 2.565127 2.557073 32 H 5.693691 4.961064 3.759180 3.998826 2.875854 33 H 7.453528 6.318542 4.963424 5.054858 3.934701 34 H 9.296235 7.962711 6.840814 7.176958 5.647833 35 H 8.400346 7.008411 6.119938 6.736444 4.817303 36 H 9.291428 8.310642 7.221508 7.605062 5.993417 37 H 6.545634 5.981097 4.467453 3.810548 4.234011 11 12 13 14 15 11 C 0.000000 12 C 1.540478 0.000000 13 O 2.417067 1.228393 0.000000 14 C 1.553015 2.570973 3.467200 0.000000 15 S 2.871704 3.527161 4.660157 1.844526 0.000000 16 N 2.455744 1.361264 2.280153 3.096403 3.301169 17 C 3.809141 2.441331 2.794065 4.354838 4.435342 18 C 4.589927 3.352151 3.609299 4.683028 4.628383 19 O 5.787451 4.494775 4.603651 5.871867 5.725041 20 O 4.153387 3.246723 3.639059 3.846763 3.836320 21 H 8.238821 9.344805 9.232058 8.562940 10.076889 22 H 7.419917 8.663584 8.744016 7.740121 9.085859 23 H 6.439937 7.387732 7.214017 7.146872 8.704836 24 H 7.124973 7.614717 6.989400 7.674033 9.500859 25 H 4.976066 6.284382 6.488957 5.264623 6.648905 26 H 5.007673 6.146314 6.147801 5.107494 6.728901 27 H 4.253780 5.108861 5.005595 5.234922 6.764940 28 H 3.979864 4.654251 4.313225 4.751003 6.516917 29 H 2.090338 2.390530 2.106431 3.154117 4.836798 30 H 1.097039 2.177467 3.157121 2.162408 2.915583 31 H 2.156422 3.467578 4.245534 1.089823 2.415747 32 H 2.192876 2.696289 3.346917 1.093396 2.387487 33 H 2.544854 2.037120 3.153645 2.822979 2.507107 34 H 4.537866 3.285771 3.724834 5.111943 4.892652 35 H 4.065736 2.541991 2.399393 4.847654 5.259774 36 H 5.041599 4.187441 4.480563 4.572185 4.474332 37 H 3.123173 4.130800 5.298179 2.401984 1.350737 16 17 18 19 20 16 N 0.000000 17 C 1.445549 0.000000 18 C 2.518892 1.526344 0.000000 19 O 3.641760 2.411902 1.208600 0.000000 20 O 2.699690 2.405986 1.353165 2.257305 0.000000 21 H 10.593115 11.775758 12.474909 13.594210 11.844494 22 H 9.814918 11.094623 11.874943 13.038867 11.260337 23 H 8.631151 9.763275 10.643336 11.744694 10.218541 24 H 8.975607 9.771311 10.303254 11.234423 9.821804 25 H 7.403416 8.710391 9.451752 10.630038 8.818293 26 H 7.375099 8.554091 9.078875 10.207298 8.333237 27 H 6.314516 7.446104 8.420560 9.525634 8.111735 28 H 5.993660 6.994699 7.721380 8.784796 7.285949 29 H 3.746151 4.716362 5.471659 6.554452 5.133783 30 H 2.709162 4.135719 5.110583 6.291243 4.818275 31 H 4.129853 5.423970 5.758227 6.940662 4.864813 32 H 3.238780 4.238848 4.256884 5.389804 3.237469 33 H 1.016043 2.124725 2.901557 4.011810 2.852491 34 H 2.098233 1.094068 2.125170 2.642591 3.181678 35 H 2.063818 1.093688 2.124072 2.768406 3.039188 36 H 3.669831 3.229125 1.874377 2.290191 0.976173 37 H 4.021723 5.307009 5.760725 6.874549 5.102821 21 22 23 24 25 21 H 0.000000 22 H 1.649206 0.000000 23 H 2.551667 2.368065 0.000000 24 H 4.245052 5.131724 3.566556 0.000000 25 H 3.527644 2.482250 2.587344 4.864614 0.000000 26 H 3.605735 3.317694 3.052454 3.761150 1.751729 27 H 4.721623 4.097927 2.384627 4.279892 2.549600 28 H 4.977727 4.771543 3.112120 3.257422 3.055323 29 H 7.134108 6.663873 5.196885 5.257372 4.458111 30 H 8.391011 7.395504 6.517559 7.706797 5.005931 31 H 7.757852 6.895903 6.563191 7.286252 4.456959 32 H 8.913593 8.262650 7.584897 7.604861 5.826171 33 H 10.769630 9.877844 8.913465 9.498577 7.433059 34 H 12.568389 11.804157 10.485554 10.700768 9.433262 35 H 11.594878 11.024127 9.498317 9.295191 8.724560 36 H 12.506672 11.979321 10.981667 10.381970 9.553044 37 H 9.619304 8.462180 8.281156 9.577015 6.117721 26 27 28 29 30 26 H 0.000000 27 H 3.076424 0.000000 28 H 2.499327 1.759794 0.000000 29 H 4.096773 3.099766 2.284146 0.000000 30 H 5.403949 4.298190 4.464152 2.835780 0.000000 31 H 4.334671 4.896169 4.470465 3.389382 2.586538 32 H 5.344273 5.746679 4.937684 3.281535 3.062139 33 H 7.516282 6.635431 6.423891 4.270251 2.576445 34 H 9.421894 8.125679 7.848303 5.592574 4.637849 35 H 8.496062 7.205952 6.691132 4.478357 4.477172 36 H 8.957255 8.942893 8.011809 5.933088 5.740811 37 H 6.527281 6.434405 6.512476 5.113999 2.745699 31 32 33 34 35 31 H 0.000000 32 H 1.775631 0.000000 33 H 3.836925 3.136693 0.000000 34 H 6.171658 5.127724 2.485724 0.000000 35 H 5.864936 4.676391 2.976427 1.765917 0.000000 36 H 5.524355 3.839421 3.771976 3.903094 3.792389 37 H 2.531432 3.296100 3.209622 5.646020 6.078762 36 37 36 H 0.000000 37 H 5.795470 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.087579 1.116970 0.120945 2 6 0 -5.107905 0.107709 -0.271983 3 6 0 -5.494579 -1.191135 0.429774 4 8 0 -6.602080 -1.438929 0.854067 5 8 0 -4.484319 -2.092010 0.490376 6 6 0 -3.689054 0.625148 0.040662 7 6 0 -2.541823 -0.108675 -0.665033 8 6 0 -1.248969 0.701233 -0.612297 9 8 0 -1.221944 1.922980 -0.753149 10 7 0 -0.112202 -0.023505 -0.410869 11 6 0 1.198681 0.584851 -0.497447 12 6 0 2.205879 -0.561511 -0.708346 13 8 0 1.857564 -1.736889 -0.630164 14 6 0 1.497924 1.407786 0.785163 15 16 0 2.864719 2.636178 0.626413 16 7 0 3.481307 -0.176572 -0.987889 17 6 0 4.563897 -1.134419 -0.975976 18 6 0 5.301894 -1.288911 0.351133 19 8 0 6.323201 -1.923585 0.472933 20 8 0 4.692118 -0.652215 1.377703 21 1 0 -7.012750 0.695552 0.164602 22 1 0 -6.109496 1.865849 -0.566436 23 1 0 -5.142106 -0.147739 -1.352155 24 1 0 -4.861165 -2.885894 0.915862 25 1 0 -3.651904 1.672894 -0.275613 26 1 0 -3.538254 0.628634 1.126228 27 1 0 -2.789200 -0.235410 -1.729771 28 1 0 -2.393563 -1.111199 -0.255546 29 1 0 -0.114250 -1.037801 -0.384646 30 1 0 1.219609 1.269002 -1.354765 31 1 0 0.591062 1.945412 1.061343 32 1 0 1.782735 0.748785 1.609853 33 1 0 3.706808 0.806694 -0.866724 34 1 0 5.310682 -0.882363 -1.734769 35 1 0 4.149682 -2.113962 -1.231075 36 1 0 5.237935 -0.829825 2.167294 37 1 0 2.175997 3.527011 -0.119621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6209937 0.0991189 0.0903390 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.6228650244 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13444411 A.U. after 9 cycles Convg = 0.8803D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000111247 RMS 0.000019124 Step number 50 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.29D+00 RLast= 2.79D-02 DXMaxT set to 1.80D-01 Eigenvalues --- 0.00081 0.00139 0.00255 0.00312 0.00395 Eigenvalues --- 0.00480 0.00611 0.00763 0.00878 0.00956 Eigenvalues --- 0.01415 0.01867 0.02009 0.02627 0.03008 Eigenvalues --- 0.03395 0.03463 0.03606 0.03936 0.03977 Eigenvalues --- 0.04127 0.04228 0.04297 0.04324 0.04715 Eigenvalues --- 0.04818 0.04964 0.05125 0.05468 0.05600 Eigenvalues --- 0.05685 0.05905 0.06171 0.07033 0.07285 Eigenvalues --- 0.07619 0.08909 0.09587 0.10785 0.11967 Eigenvalues --- 0.12745 0.12938 0.13816 0.14036 0.14950 Eigenvalues --- 0.15983 0.16022 0.16073 0.16173 0.16428 Eigenvalues --- 0.17316 0.18557 0.19000 0.19699 0.20470 Eigenvalues --- 0.21805 0.22189 0.22797 0.22981 0.23520 Eigenvalues --- 0.24182 0.24480 0.25041 0.25208 0.25397 Eigenvalues --- 0.25797 0.26341 0.26765 0.27584 0.27790 Eigenvalues --- 0.29940 0.31730 0.33263 0.34188 0.34236 Eigenvalues --- 0.34271 0.34315 0.34318 0.34346 0.34545 Eigenvalues --- 0.34600 0.34778 0.35091 0.36350 0.37670 Eigenvalues --- 0.38661 0.38918 0.39621 0.43645 0.43940 Eigenvalues --- 0.44079 0.45972 0.47328 0.59705 0.61069 Eigenvalues --- 0.63282 0.64488 0.68269 0.74357 0.76668 Eigenvalues --- 0.91916 0.92598 0.93686 0.94083 1.00387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.20784 -1.08505 -0.83033 0.56052 0.24824 DIIS coeff's: 0.10223 -0.11433 0.03300 -0.15503 0.01966 DIIS coeff's: 0.02994 -0.03450 0.04310 -0.00310 -0.09186 DIIS coeff's: 0.20164 -0.14615 0.02614 0.01912 -0.02048 DIIS coeff's: -0.01061 Cosine: 0.714 > 0.500 Length: 3.266 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00922009 RMS(Int)= 0.00005093 Iteration 2 RMS(Cart)= 0.00006420 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75975 -0.00000 -0.00017 -0.00004 -0.00021 2.75954 R2 1.92292 -0.00000 -0.00007 0.00000 -0.00006 1.92286 R3 1.92139 -0.00000 -0.00004 -0.00000 -0.00005 1.92134 R4 2.88391 0.00000 0.00010 -0.00011 -0.00001 2.88389 R5 2.91449 -0.00000 0.00027 0.00005 0.00032 2.91481 R6 2.09853 -0.00001 -0.00010 -0.00002 -0.00012 2.09841 R7 2.28960 0.00000 -0.00001 -0.00001 -0.00002 2.28958 R8 2.56047 -0.00004 -0.00003 0.00001 -0.00002 2.56045 R9 1.84508 -0.00001 0.00007 -0.00006 0.00001 1.84509 R10 2.89852 -0.00001 -0.00010 0.00008 -0.00003 2.89850 R11 2.06939 0.00001 0.00005 -0.00002 0.00003 2.06942 R12 2.07113 -0.00000 0.00005 -0.00000 0.00005 2.07118 R13 2.88467 -0.00001 0.00012 -0.00007 0.00005 2.88472 R14 2.07949 -0.00001 -0.00008 0.00002 -0.00005 2.07944 R15 2.06553 0.00001 -0.00000 -0.00003 -0.00003 2.06550 R16 2.32462 -0.00002 -0.00015 0.00003 -0.00011 2.32451 R17 2.57590 0.00003 0.00011 0.00003 0.00015 2.57604 R18 2.73587 -0.00004 0.00002 -0.00006 -0.00003 2.73584 R19 1.91739 -0.00001 0.00000 -0.00001 -0.00001 1.91738 R20 2.91108 -0.00001 0.00042 0.00001 0.00044 2.91152 R21 2.93477 0.00001 -0.00088 0.00032 -0.00056 2.93421 R22 2.07310 0.00000 0.00012 -0.00007 0.00004 2.07314 R23 2.32133 -0.00002 0.00015 -0.00003 0.00011 2.32144 R24 2.57242 0.00004 -0.00012 0.00003 -0.00009 2.57233 R25 3.48565 -0.00001 -0.00010 0.00026 0.00016 3.48581 R26 2.05947 -0.00000 -0.00001 -0.00003 -0.00004 2.05943 R27 2.06622 0.00000 0.00001 -0.00003 -0.00002 2.06620 R28 2.55252 -0.00000 0.00008 -0.00006 0.00002 2.55254 R29 2.73169 0.00005 0.00028 0.00002 0.00030 2.73199 R30 1.92004 0.00001 0.00010 0.00006 0.00016 1.92020 R31 2.88437 -0.00000 -0.00001 -0.00002 -0.00003 2.88435 R32 2.06749 -0.00001 -0.00003 -0.00002 -0.00005 2.06744 R33 2.06677 -0.00000 -0.00002 0.00003 0.00000 2.06678 R34 2.28392 -0.00001 0.00001 0.00000 0.00001 2.28394 R35 2.55711 0.00003 -0.00008 0.00005 -0.00003 2.55708 R36 1.84470 -0.00001 0.00007 -0.00006 0.00001 1.84471 A1 1.91267 0.00001 0.00038 0.00010 0.00048 1.91315 A2 1.91939 -0.00001 0.00017 -0.00000 0.00017 1.91956 A3 1.89066 0.00000 0.00027 0.00004 0.00031 1.89097 A4 1.86971 0.00001 0.00030 0.00002 0.00032 1.87003 A5 1.90788 0.00000 -0.00036 -0.00004 -0.00040 1.90748 A6 1.98234 0.00000 0.00031 0.00005 0.00036 1.98270 A7 2.01023 -0.00002 -0.00041 -0.00012 -0.00054 2.00969 A8 1.81698 0.00000 0.00025 0.00014 0.00039 1.81736 A9 1.87831 0.00000 -0.00005 -0.00005 -0.00009 1.87822 A10 2.17329 0.00000 0.00033 0.00011 0.00044 2.17373 A11 1.97961 -0.00003 -0.00036 -0.00013 -0.00050 1.97911 A12 2.12928 0.00003 0.00002 0.00003 0.00005 2.12933 A13 1.84660 -0.00000 0.00002 -0.00000 0.00002 1.84662 A14 2.02007 -0.00001 0.00046 0.00004 0.00051 2.02058 A15 1.86885 0.00000 -0.00038 -0.00001 -0.00039 1.86847 A16 1.90544 0.00000 -0.00021 -0.00005 -0.00026 1.90518 A17 1.87496 0.00001 0.00010 -0.00010 0.00000 1.87496 A18 1.93298 -0.00000 0.00011 0.00004 0.00015 1.93313 A19 1.85288 -0.00000 -0.00015 0.00009 -0.00006 1.85282 A20 1.94308 -0.00000 -0.00018 0.00001 -0.00017 1.94290 A21 1.90935 0.00000 0.00007 -0.00009 -0.00001 1.90934 A22 1.94754 -0.00000 0.00002 0.00006 0.00008 1.94763 A23 1.85972 0.00000 0.00002 -0.00007 -0.00005 1.85968 A24 1.93779 0.00000 0.00008 0.00010 0.00018 1.93797 A25 1.86225 -0.00000 0.00000 -0.00003 -0.00003 1.86222 A26 2.14313 -0.00001 0.00010 -0.00016 -0.00006 2.14307 A27 2.01454 -0.00001 -0.00024 0.00007 -0.00017 2.01437 A28 2.12546 0.00002 0.00013 0.00010 0.00023 2.12569 A29 2.12099 0.00004 0.00069 0.00002 0.00072 2.12171 A30 2.13369 -0.00003 -0.00036 0.00004 -0.00032 2.13337 A31 2.00803 -0.00001 -0.00065 0.00010 -0.00055 2.00749 A32 1.86241 0.00004 -0.00041 0.00016 -0.00023 1.86217 A33 1.92596 0.00006 -0.00060 0.00006 -0.00053 1.92543 A34 1.90293 -0.00002 0.00033 -0.00021 0.00012 1.90305 A35 1.96212 -0.00011 -0.00006 -0.00012 -0.00018 1.96194 A36 1.92263 0.00002 0.00060 0.00006 0.00065 1.92328 A37 1.88733 0.00002 0.00016 0.00004 0.00019 1.88752 A38 2.11523 0.00003 -0.00049 0.00004 -0.00044 2.11479 A39 2.01559 -0.00002 0.00057 0.00004 0.00061 2.01620 A40 2.15235 -0.00001 -0.00009 -0.00008 -0.00017 2.15218 A41 2.00931 -0.00005 0.00020 0.00003 0.00022 2.00953 A42 1.88637 0.00002 -0.00017 0.00017 0.00000 1.88637 A43 1.93236 -0.00001 -0.00051 -0.00005 -0.00056 1.93180 A44 1.88586 0.00002 -0.00042 -0.00007 -0.00049 1.88538 A45 1.84760 0.00001 0.00035 0.00006 0.00040 1.84800 A46 1.89963 0.00000 0.00060 -0.00016 0.00044 1.90007 A47 1.67994 0.00004 0.00076 0.00012 0.00088 1.68082 A48 2.10903 -0.00002 -0.00053 0.00000 -0.00052 2.10852 A49 2.04554 0.00000 -0.00042 -0.00022 -0.00062 2.04492 A50 2.06468 0.00001 -0.00032 0.00004 -0.00027 2.06440 A51 2.02232 -0.00003 -0.00026 0.00003 -0.00022 2.02210 A52 1.93138 -0.00000 0.00000 -0.00002 -0.00002 1.93136 A53 1.88378 0.00000 -0.00013 0.00001 -0.00012 1.88366 A54 1.87162 0.00001 0.00012 0.00001 0.00013 1.87175 A55 1.87053 0.00001 0.00007 -0.00003 0.00004 1.87057 A56 1.87872 0.00000 0.00023 -0.00000 0.00023 1.87895 A57 2.15239 0.00003 0.00009 0.00006 0.00015 2.15253 A58 1.97590 -0.00001 -0.00010 0.00009 -0.00002 1.97588 A59 2.15487 -0.00002 0.00001 -0.00014 -0.00013 2.15474 A60 1.85049 0.00001 0.00003 0.00002 0.00005 1.85054 D1 -0.67787 -0.00001 0.00225 0.00042 0.00268 -0.67519 D2 -2.86703 0.00001 0.00280 0.00059 0.00338 -2.86365 D3 1.31839 0.00000 0.00291 0.00064 0.00354 1.32193 D4 -2.75438 -0.00001 0.00159 0.00031 0.00190 -2.75249 D5 1.33964 0.00001 0.00213 0.00047 0.00260 1.34224 D6 -0.75813 -0.00000 0.00224 0.00052 0.00276 -0.75537 D7 0.37403 -0.00001 -0.00812 -0.00168 -0.00980 0.36423 D8 -2.81506 -0.00001 -0.00829 -0.00166 -0.00995 -2.82501 D9 2.50021 -0.00001 -0.00863 -0.00180 -0.01042 2.48979 D10 -0.68887 -0.00001 -0.00880 -0.00178 -0.01058 -0.69945 D11 -1.73082 -0.00002 -0.00874 -0.00183 -0.01057 -1.74139 D12 1.36328 -0.00002 -0.00891 -0.00181 -0.01072 1.35256 D13 -2.84327 -0.00001 -0.00196 -0.00033 -0.00229 -2.84556 D14 -0.75355 -0.00001 -0.00182 -0.00043 -0.00225 -0.75580 D15 1.24533 -0.00001 -0.00229 -0.00037 -0.00266 1.24267 D16 1.33446 -0.00001 -0.00180 -0.00024 -0.00204 1.33242 D17 -2.85900 -0.00000 -0.00165 -0.00035 -0.00200 -2.86100 D18 -0.86013 -0.00001 -0.00213 -0.00028 -0.00241 -0.86253 D19 -0.68286 -0.00001 -0.00183 -0.00031 -0.00215 -0.68501 D20 1.40686 0.00000 -0.00169 -0.00042 -0.00211 1.40475 D21 -2.87745 -0.00000 -0.00216 -0.00035 -0.00252 -2.87996 D22 -3.09474 -0.00000 -0.00006 -0.00014 -0.00021 -3.09495 D23 0.00071 -0.00001 -0.00022 -0.00012 -0.00034 0.00037 D24 2.86077 0.00000 -0.00086 -0.00028 -0.00114 2.85962 D25 0.80997 0.00000 -0.00082 -0.00015 -0.00097 0.80900 D26 -1.24665 0.00000 -0.00088 -0.00009 -0.00098 -1.24762 D27 0.77437 0.00000 -0.00075 -0.00022 -0.00097 0.77340 D28 -1.27643 -0.00000 -0.00071 -0.00009 -0.00080 -1.27723 D29 2.95014 0.00000 -0.00077 -0.00004 -0.00080 2.94934 D30 -1.24194 -0.00000 -0.00069 -0.00029 -0.00097 -1.24292 D31 2.99044 -0.00000 -0.00065 -0.00015 -0.00080 2.98964 D32 0.93383 -0.00000 -0.00071 -0.00010 -0.00081 0.93302 D33 -0.69176 -0.00001 -0.00297 -0.00056 -0.00353 -0.69529 D34 2.46124 -0.00001 -0.00292 -0.00068 -0.00360 2.45765 D35 1.38888 -0.00001 -0.00297 -0.00070 -0.00367 1.38520 D36 -1.74130 -0.00001 -0.00292 -0.00082 -0.00374 -1.74504 D37 -2.87300 -0.00001 -0.00292 -0.00072 -0.00365 -2.87665 D38 0.28000 -0.00001 -0.00287 -0.00084 -0.00371 0.27629 D39 3.01064 0.00001 -0.00093 0.00045 -0.00048 3.01016 D40 0.09577 -0.00001 0.00086 -0.00045 0.00042 0.09620 D41 -0.11967 0.00001 -0.00087 0.00034 -0.00054 -0.12021 D42 -3.03453 -0.00000 0.00091 -0.00056 0.00036 -3.03417 D43 -2.80405 -0.00003 0.00149 -0.00010 0.00139 -2.80266 D44 1.34257 0.00004 0.00217 -0.00009 0.00207 1.34464 D45 -0.72787 -0.00000 0.00214 -0.00005 0.00209 -0.72578 D46 0.12612 -0.00003 -0.00017 0.00073 0.00056 0.12668 D47 -2.01044 0.00005 0.00051 0.00074 0.00125 -2.00920 D48 2.20230 0.00000 0.00048 0.00078 0.00126 2.20356 D49 -0.13792 -0.00002 0.00076 -0.00007 0.00069 -0.13723 D50 2.99862 -0.00001 0.00090 -0.00013 0.00078 2.99940 D51 1.97577 0.00001 -0.00027 0.00004 -0.00024 1.97553 D52 -1.17088 0.00002 -0.00012 -0.00002 -0.00015 -1.17102 D53 -2.20123 -0.00002 0.00028 0.00005 0.00033 -2.20090 D54 0.93531 -0.00002 0.00043 -0.00001 0.00042 0.93573 D55 -2.83108 -0.00003 -0.01679 0.00015 -0.01665 -2.84773 D56 -0.72143 -0.00002 -0.01733 0.00021 -0.01713 -0.73856 D57 1.35764 -0.00001 -0.01699 0.00009 -0.01691 1.34073 D58 1.37524 -0.00004 -0.01585 -0.00002 -0.01587 1.35937 D59 -2.79829 -0.00004 -0.01639 0.00004 -0.01635 -2.81464 D60 -0.71922 -0.00003 -0.01606 -0.00008 -0.01614 -0.73536 D61 -0.75114 -0.00001 -0.01666 -0.00004 -0.01670 -0.76784 D62 1.35851 -0.00000 -0.01720 0.00001 -0.01718 1.34133 D63 -2.84561 0.00001 -0.01686 -0.00010 -0.01696 -2.86257 D64 2.95112 -0.00003 -0.00104 -0.00039 -0.00143 2.94969 D65 0.19238 -0.00001 0.00254 0.00011 0.00265 0.19503 D66 -0.19564 -0.00003 -0.00089 -0.00045 -0.00134 -0.19698 D67 -2.95438 -0.00001 0.00270 0.00005 0.00274 -2.95164 D68 1.28796 0.00000 0.00482 0.00003 0.00485 1.29281 D69 -0.82196 -0.00001 0.00522 -0.00016 0.00506 -0.81690 D70 -2.85471 -0.00003 0.00454 0.00003 0.00458 -2.85013 D71 -1.59950 0.00001 0.00009 0.00028 0.00038 -1.59912 D72 2.54862 0.00001 0.00013 0.00026 0.00039 2.54901 D73 0.49703 0.00001 -0.00008 0.00027 0.00019 0.49722 D74 1.15517 -0.00001 -0.00354 -0.00028 -0.00382 1.15135 D75 -0.97990 -0.00001 -0.00351 -0.00030 -0.00381 -0.98371 D76 -3.03149 -0.00001 -0.00372 -0.00029 -0.00401 -3.03550 D77 -2.97909 0.00000 0.00241 0.00046 0.00287 -2.97621 D78 0.17046 0.00000 0.00273 0.00049 0.00322 0.17368 D79 -0.81270 -0.00001 0.00233 0.00047 0.00280 -0.80990 D80 2.33685 -0.00001 0.00264 0.00050 0.00314 2.33999 D81 1.20040 0.00001 0.00269 0.00046 0.00315 1.20355 D82 -1.93324 0.00001 0.00301 0.00049 0.00349 -1.92974 D83 3.12634 -0.00000 -0.00030 0.00001 -0.00030 3.12605 D84 -0.00728 -0.00001 0.00001 0.00004 0.00005 -0.00723 Item Value Threshold Converged? Maximum Force 0.000111 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.053004 0.010000 NO RMS Displacement 0.009218 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460284 0.000000 3 C 2.403183 1.526091 0.000000 4 O 2.707280 2.427736 1.211595 0.000000 5 O 3.607545 2.409742 1.354932 2.245831 0.000000 6 C 2.449447 1.542450 2.590103 3.659197 2.869590 7 C 3.833399 2.605558 3.328990 4.533191 3.005597 8 C 4.911239 3.919282 4.762983 5.946453 4.415560 9 O 5.009146 4.316058 5.417848 6.543041 5.323053 10 N 6.105221 4.999230 5.569879 6.758258 4.920969 11 C 7.331277 6.328944 6.985621 8.168147 6.360631 12 C 8.500897 7.356835 7.806831 8.983639 6.965523 13 O 8.472434 7.212419 7.443454 8.587491 6.445744 14 C 7.618436 6.815043 7.467982 8.581405 6.942989 15 S 9.108722 8.424885 9.204689 10.314049 8.750505 16 N 9.719178 8.623928 9.141323 10.323326 8.323616 17 C 10.940348 9.775618 10.152193 11.312616 9.212445 18 C 11.638669 10.518633 10.791634 11.906328 9.817673 19 O 12.778486 11.631643 11.835385 12.931086 10.806830 20 O 10.988629 9.961536 10.237394 11.321437 9.328892 21 H 1.017533 2.040940 2.435885 2.279813 3.777346 22 H 1.016732 2.044733 3.273364 3.630386 4.407110 23 H 2.159599 1.110430 2.095052 2.948133 2.752986 24 H 4.262493 3.229835 1.873424 2.264627 0.976377 25 H 2.529731 2.137567 3.477742 4.432452 3.933413 26 H 2.781726 2.165651 2.761388 3.700995 2.958779 27 H 4.017796 2.760578 3.589125 4.760778 3.346549 28 H 4.330647 2.976610 3.176171 4.363084 2.426427 29 H 6.368426 5.124149 5.441305 6.612909 4.578806 30 H 7.457174 6.524582 7.369320 8.564815 6.872816 31 H 6.798983 6.141556 6.885913 7.958379 6.530061 32 H 7.999899 7.156013 7.606824 8.676298 6.963522 33 H 9.849769 8.863576 9.503451 10.686457 8.794655 34 H 11.720337 10.567476 11.020854 12.198422 10.112951 35 H 10.817029 9.566425 9.823746 10.965193 8.797410 36 H 11.663663 10.664536 10.870109 11.914560 9.944731 37 H 8.643833 8.078177 9.048874 10.156358 8.762146 6 7 8 9 10 6 C 0.000000 7 C 1.533818 0.000000 8 C 2.526948 1.526528 0.000000 9 O 2.899338 2.424283 1.230077 0.000000 10 N 3.661909 2.444319 1.363182 2.266766 0.000000 11 C 4.917034 3.808159 2.453647 2.778823 1.447743 12 C 6.058296 4.768809 3.679749 4.234622 2.398186 13 O 6.062695 4.689086 3.948125 4.784394 2.619268 14 C 5.297802 4.552633 3.162831 3.169528 2.463341 15 S 6.892974 6.209182 4.722923 4.390857 4.126957 16 N 7.287516 6.032063 4.826438 5.157840 3.643025 17 C 8.497682 7.185024 6.106820 6.549329 4.839035 18 C 9.193984 7.994548 6.912994 7.355629 5.610419 19 O 10.337259 9.118491 8.086848 8.558175 6.767067 20 O 8.576805 7.532156 6.407384 6.792763 5.161242 21 H 3.326353 4.618424 5.815885 5.990662 6.960704 22 H 2.787837 4.080841 4.999757 4.892910 6.290755 23 H 2.156105 2.691190 4.053071 4.472261 5.120288 24 H 3.805326 3.946742 5.315540 6.259096 5.701110 25 H 1.095089 2.134931 2.613154 2.489252 3.926187 26 H 1.096021 2.178441 2.875941 3.254304 3.809300 27 H 2.164380 1.100391 2.120899 2.839042 2.993278 28 H 2.186572 1.093016 2.173221 3.290707 2.531698 29 H 3.963559 2.613979 2.088822 3.182589 1.014634 30 H 5.144017 4.065058 2.639841 2.598670 2.082209 31 H 4.600473 4.132330 2.785900 2.565110 2.562440 32 H 5.677562 4.948398 3.749166 3.991934 2.866664 33 H 7.454050 6.319375 4.964920 5.057832 3.935044 34 H 9.295752 7.962474 6.841797 7.179462 5.648179 35 H 8.397265 7.006235 6.119201 6.736967 4.816433 36 H 9.284665 8.305955 7.218534 7.604199 5.989582 37 H 6.575089 6.005773 4.491161 3.842190 4.246362 11 12 13 14 15 11 C 0.000000 12 C 1.540710 0.000000 13 O 2.417029 1.228452 0.000000 14 C 1.552718 2.570761 3.466709 0.000000 15 S 2.871737 3.516673 4.648601 1.844610 0.000000 16 N 2.456377 1.361217 2.280061 3.096858 3.286891 17 C 3.809488 2.441073 2.793478 4.354624 4.416439 18 C 4.589221 3.351485 3.608718 4.681467 4.603118 19 O 5.787034 4.494721 4.604266 5.870090 5.698138 20 O 4.151387 3.244811 3.636538 3.844383 3.810279 21 H 8.238398 9.343597 9.228998 8.561009 10.090340 22 H 7.421682 8.665106 8.743863 7.740281 9.104352 23 H 6.441419 7.389311 7.214761 7.147624 8.718080 24 H 7.125196 7.611710 6.983515 7.678511 9.508667 25 H 4.975666 6.283539 6.486522 5.263612 6.664933 26 H 5.006819 6.143929 6.143282 5.106916 6.740109 27 H 4.255118 5.109925 5.005614 5.236022 6.776139 28 H 3.979376 4.652295 4.309655 4.751295 6.521947 29 H 2.089972 2.389820 2.105085 3.152683 4.834124 30 H 1.097061 2.178159 3.157466 2.162306 2.922701 31 H 2.156148 3.469737 4.251109 1.089802 2.415424 32 H 2.192201 2.701179 3.348136 1.093384 2.387884 33 H 2.545371 2.036770 3.153251 2.822521 2.492451 34 H 4.538779 3.285656 3.724176 5.112455 4.876030 35 H 4.065678 2.541486 2.398281 4.846799 5.241792 36 H 5.039423 4.185754 4.478493 4.569288 4.446780 37 H 3.127044 4.123439 5.292732 2.402966 1.350745 16 17 18 19 20 16 N 0.000000 17 C 1.445708 0.000000 18 C 2.518835 1.526330 0.000000 19 O 3.641647 2.411989 1.208607 0.000000 20 O 2.699767 2.405950 1.353150 2.257217 0.000000 21 H 10.592903 11.774020 12.470037 13.589585 11.836402 22 H 9.817717 11.096463 11.873779 13.038019 11.256009 23 H 8.633196 9.764784 10.643232 11.745450 10.215727 24 H 8.972496 9.765483 10.298652 11.230172 9.817590 25 H 7.403748 8.709777 9.448867 10.627417 8.812995 26 H 7.373637 8.550781 9.073472 10.201975 8.325749 27 H 6.316022 7.447125 8.420443 9.526344 8.109403 28 H 5.991911 6.991545 7.717456 8.781568 7.280272 29 H 3.745510 4.714886 5.468948 6.552680 5.128601 30 H 2.710716 4.137515 5.111217 6.292027 4.817839 31 H 4.128860 5.423992 5.758639 6.941097 4.865551 32 H 3.250121 4.250129 4.268228 5.400876 3.248020 33 H 1.016128 2.124770 2.899827 4.009652 2.850946 34 H 2.098341 1.094044 2.125237 2.642016 3.182626 35 H 2.063867 1.093691 2.124091 2.769664 3.037784 36 H 3.669845 3.229119 1.874401 2.290094 0.976179 37 H 4.005189 5.286358 5.734461 6.845638 5.077621 21 22 23 24 25 21 H 0.000000 22 H 1.649345 0.000000 23 H 2.553457 2.367615 0.000000 24 H 4.244812 5.131677 3.563126 0.000000 25 H 3.527899 2.483751 2.586194 4.866149 0.000000 26 H 3.603108 3.317156 3.052594 3.767546 1.751721 27 H 4.723560 4.100925 2.385730 4.273267 2.549898 28 H 4.978087 4.773373 3.114937 3.255956 3.055305 29 H 7.132533 6.664612 5.199250 5.254938 4.456379 30 H 8.392233 7.398790 6.519008 7.705729 5.006625 31 H 7.762028 6.898488 6.568832 7.305540 4.458732 32 H 8.894321 8.246896 7.571807 7.595474 5.810359 33 H 10.770419 9.881701 8.916234 9.497233 7.434418 34 H 12.568545 11.808045 10.488077 10.694372 9.434279 35 H 11.591969 11.024962 9.499172 9.286357 8.722845 36 H 12.496998 11.973530 10.978216 10.378345 9.546737 37 H 9.651564 8.498330 8.310642 9.601364 6.150412 26 27 28 29 30 26 H 0.000000 27 H 3.076436 0.000000 28 H 2.499252 1.759741 0.000000 29 H 4.093242 3.101828 2.282792 0.000000 30 H 5.404173 4.299419 4.463554 2.835927 0.000000 31 H 4.344241 4.901228 4.481417 3.396784 2.579426 32 H 5.326309 5.736608 4.924773 3.271727 3.063423 33 H 7.515736 6.637962 6.422999 4.269595 2.578853 34 H 9.419912 8.127509 7.845635 5.591682 4.640468 35 H 8.491128 7.206227 6.686641 4.476364 4.478664 36 H 8.948763 8.940236 8.005958 5.927798 5.740068 37 H 6.555596 6.459728 6.532357 5.122152 2.753728 31 32 33 34 35 31 H 0.000000 32 H 1.775886 0.000000 33 H 3.831826 3.148356 0.000000 34 H 6.170178 5.140455 2.486851 0.000000 35 H 5.866379 4.684206 2.976593 1.766048 0.000000 36 H 5.525285 3.848681 3.769980 3.903901 3.791332 37 H 2.530070 3.296534 3.188550 5.624291 6.061780 36 37 36 H 0.000000 37 H 5.768227 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.087775 1.118923 0.130056 2 6 0 -5.109601 0.110743 -0.268916 3 6 0 -5.493969 -1.190356 0.429909 4 8 0 -6.597428 -1.436156 0.865710 5 8 0 -4.486781 -2.095638 0.473269 6 6 0 -3.689819 0.627131 0.042073 7 6 0 -2.543631 -0.105813 -0.666195 8 6 0 -1.251128 0.704829 -0.615358 9 8 0 -1.224735 1.926186 -0.759160 10 7 0 -0.114108 -0.019126 -0.412035 11 6 0 1.197052 0.588345 -0.500337 12 6 0 2.203361 -0.559326 -0.710054 13 8 0 1.853481 -1.734201 -0.630381 14 6 0 1.497118 1.411949 0.781291 15 16 0 2.882431 2.620461 0.629651 16 7 0 3.479313 -0.176651 -0.990088 17 6 0 4.560382 -1.136410 -0.975134 18 6 0 5.296942 -1.288798 0.353000 19 8 0 6.318660 -1.922421 0.476877 20 8 0 4.685175 -0.651847 1.378208 21 1 0 -7.012655 0.697401 0.177912 22 1 0 -6.113083 1.869051 -0.555809 23 1 0 -5.146312 -0.141058 -1.349797 24 1 0 -4.861759 -2.890425 0.898730 25 1 0 -3.653111 1.675292 -0.272937 26 1 0 -3.537587 0.629326 1.127468 27 1 0 -2.792913 -0.231918 -1.730534 28 1 0 -2.394201 -1.108554 -0.257704 29 1 0 -0.116131 -1.033363 -0.383735 30 1 0 1.217762 1.271723 -1.358304 31 1 0 0.595842 1.963788 1.047460 32 1 0 1.765351 0.751810 1.610601 33 1 0 3.706341 0.806194 -0.867654 34 1 0 5.308120 -0.887397 -1.733956 35 1 0 4.144529 -2.115828 -1.228053 36 1 0 5.230056 -0.828277 2.168717 37 1 0 2.211616 3.521699 -0.120207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6222399 0.0991174 0.0903801 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.9920181077 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13443929 A.U. after 10 cycles Convg = 0.4569D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000510112 RMS 0.000091219 Step number 51 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.03D+00 RLast= 5.95D-02 DXMaxT set to 9.01D-02 Eigenvalues --- 0.00083 0.00137 0.00255 0.00319 0.00373 Eigenvalues --- 0.00467 0.00585 0.00759 0.00885 0.00962 Eigenvalues --- 0.01408 0.01850 0.01980 0.02642 0.03014 Eigenvalues --- 0.03416 0.03466 0.03622 0.03934 0.03973 Eigenvalues --- 0.04134 0.04223 0.04304 0.04325 0.04714 Eigenvalues --- 0.04822 0.04978 0.05125 0.05470 0.05604 Eigenvalues --- 0.05677 0.05897 0.06181 0.07026 0.07289 Eigenvalues --- 0.07623 0.08913 0.09592 0.10780 0.11923 Eigenvalues --- 0.12749 0.12939 0.13808 0.14043 0.14916 Eigenvalues --- 0.15989 0.16024 0.16078 0.16174 0.16427 Eigenvalues --- 0.17354 0.18546 0.18995 0.19681 0.20430 Eigenvalues --- 0.21791 0.22210 0.22823 0.23013 0.23580 Eigenvalues --- 0.24113 0.24506 0.24960 0.25222 0.25356 Eigenvalues --- 0.25816 0.26423 0.26737 0.27585 0.27760 Eigenvalues --- 0.29699 0.31681 0.33238 0.34186 0.34223 Eigenvalues --- 0.34270 0.34314 0.34318 0.34344 0.34542 Eigenvalues --- 0.34601 0.34783 0.35094 0.36309 0.37687 Eigenvalues --- 0.38778 0.38890 0.39530 0.43845 0.43946 Eigenvalues --- 0.44559 0.46025 0.47273 0.59759 0.61095 Eigenvalues --- 0.63299 0.64502 0.68248 0.74421 0.76670 Eigenvalues --- 0.91852 0.92622 0.93687 0.94081 1.00399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.455 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.92882 0.22061 0.08527 -0.72234 0.34664 DIIS coeff's: 0.25269 -0.02639 -0.10646 0.00519 0.09427 DIIS coeff's: -0.07917 0.09558 -0.10232 0.00319 0.00209 DIIS coeff's: -0.03646 0.15741 -0.16264 0.04073 0.00330 Cosine: 0.617 > 0.500 Length: 0.819 GDIIS step was calculated using 20 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00348927 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75954 0.00001 -0.00002 -0.00001 -0.00003 2.75951 R2 1.92286 -0.00000 -0.00001 -0.00001 -0.00002 1.92284 R3 1.92134 0.00000 -0.00000 0.00000 -0.00000 1.92134 R4 2.88389 -0.00000 -0.00005 0.00004 -0.00001 2.88388 R5 2.91481 -0.00001 0.00001 0.00005 0.00007 2.91488 R6 2.09841 -0.00001 0.00000 -0.00003 -0.00002 2.09839 R7 2.28958 -0.00000 -0.00001 -0.00000 -0.00002 2.28957 R8 2.56045 0.00001 0.00004 0.00000 0.00004 2.56049 R9 1.84509 -0.00002 -0.00003 0.00001 -0.00002 1.84507 R10 2.89850 0.00001 -0.00004 0.00008 0.00004 2.89853 R11 2.06942 0.00000 0.00001 -0.00001 0.00000 2.06942 R12 2.07118 -0.00000 0.00000 -0.00000 0.00000 2.07118 R13 2.88472 -0.00002 -0.00011 0.00004 -0.00007 2.88465 R14 2.07944 -0.00000 -0.00002 0.00000 -0.00002 2.07942 R15 2.06550 0.00000 0.00003 -0.00003 0.00000 2.06550 R16 2.32451 0.00003 0.00004 -0.00002 0.00002 2.32453 R17 2.57604 -0.00001 -0.00008 0.00005 -0.00004 2.57601 R18 2.73584 -0.00005 0.00003 -0.00007 -0.00005 2.73579 R19 1.91738 0.00001 -0.00006 0.00004 -0.00002 1.91736 R20 2.91152 0.00019 -0.00013 0.00003 -0.00010 2.91142 R21 2.93421 0.00019 0.00023 0.00010 0.00033 2.93454 R22 2.07314 -0.00000 -0.00000 -0.00003 -0.00003 2.07311 R23 2.32144 -0.00000 -0.00001 -0.00002 -0.00003 2.32141 R24 2.57233 0.00002 -0.00004 0.00013 0.00010 2.57243 R25 3.48581 0.00012 -0.00036 0.00017 -0.00019 3.48561 R26 2.05943 0.00005 0.00005 -0.00002 0.00003 2.05946 R27 2.06620 -0.00002 0.00004 -0.00004 0.00000 2.06620 R28 2.55254 -0.00000 0.00000 0.00001 0.00001 2.55255 R29 2.73199 0.00001 0.00006 -0.00002 0.00004 2.73203 R30 1.92020 -0.00003 -0.00008 0.00004 -0.00004 1.92016 R31 2.88435 -0.00000 -0.00008 0.00002 -0.00006 2.88428 R32 2.06744 -0.00000 0.00002 -0.00001 0.00000 2.06745 R33 2.06678 0.00000 0.00000 -0.00001 -0.00000 2.06677 R34 2.28394 0.00001 -0.00003 0.00001 -0.00002 2.28392 R35 2.55708 0.00004 0.00009 0.00001 0.00010 2.55718 R36 1.84471 -0.00002 -0.00003 0.00000 -0.00002 1.84469 A1 1.91315 0.00000 0.00006 0.00003 0.00008 1.91323 A2 1.91956 0.00001 0.00002 0.00004 0.00005 1.91961 A3 1.89097 -0.00000 0.00002 0.00002 0.00005 1.89102 A4 1.87003 0.00002 0.00006 0.00006 0.00011 1.87015 A5 1.90748 -0.00001 0.00001 -0.00010 -0.00009 1.90739 A6 1.98270 0.00000 0.00005 -0.00000 0.00004 1.98274 A7 2.00969 -0.00002 -0.00010 0.00001 -0.00009 2.00960 A8 1.81736 0.00000 0.00002 0.00005 0.00007 1.81744 A9 1.87822 0.00000 -0.00004 0.00000 -0.00004 1.87817 A10 2.17373 0.00001 0.00003 0.00008 0.00011 2.17384 A11 1.97911 -0.00002 -0.00005 -0.00003 -0.00008 1.97904 A12 2.12933 0.00001 0.00001 -0.00005 -0.00003 2.12930 A13 1.84662 0.00001 -0.00004 0.00006 0.00003 1.84664 A14 2.02058 -0.00001 -0.00006 0.00009 0.00003 2.02060 A15 1.86847 0.00000 -0.00008 0.00007 -0.00001 1.86846 A16 1.90518 0.00000 0.00004 -0.00009 -0.00005 1.90513 A17 1.87496 0.00001 0.00010 -0.00009 0.00000 1.87497 A18 1.93313 0.00000 0.00004 -0.00003 0.00001 1.93313 A19 1.85282 0.00000 -0.00004 0.00006 0.00002 1.85283 A20 1.94290 -0.00000 -0.00003 -0.00003 -0.00006 1.94284 A21 1.90934 0.00000 -0.00001 0.00000 -0.00001 1.90933 A22 1.94763 -0.00000 -0.00004 -0.00001 -0.00005 1.94758 A23 1.85968 0.00000 0.00003 -0.00002 0.00001 1.85969 A24 1.93797 0.00000 0.00004 0.00005 0.00009 1.93806 A25 1.86222 -0.00000 0.00002 0.00001 0.00002 1.86224 A26 2.14307 -0.00002 -0.00006 -0.00002 -0.00008 2.14299 A27 2.01437 0.00002 0.00008 -0.00002 0.00006 2.01443 A28 2.12569 0.00001 -0.00002 0.00003 0.00002 2.12571 A29 2.12171 -0.00003 0.00012 0.00004 0.00020 2.12191 A30 2.13337 0.00001 0.00001 -0.00000 0.00005 2.13342 A31 2.00749 0.00002 0.00002 0.00010 0.00016 2.00765 A32 1.86217 -0.00025 -0.00011 0.00002 -0.00008 1.86209 A33 1.92543 -0.00019 0.00049 -0.00012 0.00037 1.92580 A34 1.90305 0.00009 -0.00004 0.00007 0.00002 1.90307 A35 1.96194 0.00047 -0.00026 0.00007 -0.00019 1.96175 A36 1.92328 -0.00003 -0.00010 0.00004 -0.00007 1.92321 A37 1.88752 -0.00010 0.00004 -0.00007 -0.00004 1.88748 A38 2.11479 -0.00024 0.00010 -0.00009 0.00003 2.11482 A39 2.01620 0.00044 -0.00004 0.00001 -0.00003 2.01618 A40 2.15218 -0.00020 -0.00008 0.00008 0.00000 2.15218 A41 2.00953 0.00051 -0.00002 0.00012 0.00010 2.00963 A42 1.88637 -0.00016 -0.00005 0.00000 -0.00004 1.88633 A43 1.93180 -0.00014 -0.00002 0.00008 0.00006 1.93186 A44 1.88538 -0.00022 0.00025 -0.00011 0.00015 1.88553 A45 1.84800 -0.00005 0.00004 -0.00010 -0.00006 1.84794 A46 1.90007 0.00004 -0.00021 -0.00002 -0.00022 1.89985 A47 1.68082 -0.00009 -0.00018 -0.00006 -0.00025 1.68057 A48 2.10852 -0.00006 0.00002 -0.00002 0.00003 2.10854 A49 2.04492 0.00006 0.00020 -0.00010 0.00013 2.04505 A50 2.06440 -0.00001 -0.00012 -0.00000 -0.00009 2.06431 A51 2.02210 0.00005 -0.00009 0.00005 -0.00004 2.02206 A52 1.93136 -0.00002 0.00000 0.00006 0.00007 1.93143 A53 1.88366 -0.00000 -0.00005 -0.00009 -0.00014 1.88352 A54 1.87175 -0.00001 0.00007 -0.00003 0.00004 1.87179 A55 1.87057 -0.00002 0.00010 -0.00003 0.00007 1.87064 A56 1.87895 0.00000 -0.00002 0.00004 0.00002 1.87897 A57 2.15253 0.00000 0.00007 -0.00001 0.00006 2.15260 A58 1.97588 0.00001 -0.00004 -0.00003 -0.00007 1.97581 A59 2.15474 -0.00001 -0.00003 0.00004 0.00001 2.15475 A60 1.85054 0.00001 -0.00000 -0.00002 -0.00002 1.85052 D1 -0.67519 -0.00001 -0.00006 0.00031 0.00025 -0.67494 D2 -2.86365 0.00001 0.00001 0.00033 0.00034 -2.86330 D3 1.32193 0.00001 0.00002 0.00041 0.00043 1.32236 D4 -2.75249 -0.00001 -0.00013 0.00024 0.00011 -2.75238 D5 1.34224 0.00000 -0.00006 0.00027 0.00020 1.34245 D6 -0.75537 0.00000 -0.00005 0.00034 0.00029 -0.75508 D7 0.36423 0.00000 -0.00037 -0.00109 -0.00146 0.36277 D8 -2.82501 0.00000 -0.00032 -0.00106 -0.00138 -2.82639 D9 2.48979 -0.00000 -0.00037 -0.00117 -0.00155 2.48824 D10 -0.69945 -0.00000 -0.00032 -0.00115 -0.00147 -0.70092 D11 -1.74139 -0.00001 -0.00047 -0.00113 -0.00160 -1.74298 D12 1.35256 -0.00001 -0.00041 -0.00111 -0.00152 1.35104 D13 -2.84556 -0.00000 0.00007 -0.00051 -0.00044 -2.84600 D14 -0.75580 0.00000 0.00009 -0.00052 -0.00042 -0.75622 D15 1.24267 0.00000 0.00003 -0.00046 -0.00043 1.24224 D16 1.33242 -0.00001 0.00005 -0.00051 -0.00046 1.33196 D17 -2.86100 -0.00001 0.00007 -0.00052 -0.00044 -2.86144 D18 -0.86253 -0.00001 0.00001 -0.00046 -0.00045 -0.86298 D19 -0.68501 -0.00000 0.00011 -0.00057 -0.00047 -0.68548 D20 1.40475 0.00000 0.00013 -0.00058 -0.00045 1.40430 D21 -2.87996 0.00000 0.00007 -0.00053 -0.00046 -2.88042 D22 -3.09495 -0.00000 0.00000 -0.00013 -0.00013 -3.09508 D23 0.00037 -0.00000 0.00006 -0.00011 -0.00005 0.00032 D24 2.85962 0.00000 0.00071 -0.00048 0.00024 2.85986 D25 0.80900 0.00000 0.00070 -0.00044 0.00026 0.80926 D26 -1.24762 0.00000 0.00071 -0.00044 0.00028 -1.24735 D27 0.77340 0.00000 0.00078 -0.00056 0.00023 0.77363 D28 -1.27723 0.00000 0.00077 -0.00051 0.00025 -1.27697 D29 2.94934 0.00000 0.00078 -0.00052 0.00026 2.94960 D30 -1.24292 -0.00000 0.00075 -0.00055 0.00020 -1.24272 D31 2.98964 -0.00000 0.00074 -0.00051 0.00023 2.98987 D32 0.93302 -0.00000 0.00075 -0.00051 0.00024 0.93326 D33 -0.69529 -0.00001 -0.00109 -0.00065 -0.00174 -0.69703 D34 2.45765 -0.00001 -0.00096 -0.00083 -0.00179 2.45586 D35 1.38520 -0.00001 -0.00110 -0.00067 -0.00178 1.38342 D36 -1.74504 -0.00001 -0.00097 -0.00086 -0.00183 -1.74687 D37 -2.87665 -0.00000 -0.00105 -0.00065 -0.00170 -2.87835 D38 0.27629 -0.00001 -0.00091 -0.00083 -0.00175 0.27454 D39 3.01016 0.00001 0.00040 0.00052 0.00092 3.01108 D40 0.09620 -0.00000 -0.00114 -0.00023 -0.00137 0.09483 D41 -0.12021 0.00001 0.00054 0.00034 0.00088 -0.11933 D42 -3.03417 -0.00001 -0.00101 -0.00041 -0.00141 -3.03559 D43 -2.80266 0.00013 -0.00076 -0.00023 -0.00098 -2.80365 D44 1.34464 -0.00017 -0.00067 -0.00025 -0.00092 1.34373 D45 -0.72578 0.00001 -0.00097 -0.00013 -0.00110 -0.72689 D46 0.12668 0.00015 0.00068 0.00046 0.00114 0.12782 D47 -2.00920 -0.00016 0.00077 0.00044 0.00120 -2.00799 D48 2.20356 0.00002 0.00047 0.00055 0.00102 2.20458 D49 -0.13723 0.00003 -0.00155 -0.00032 -0.00187 -0.13910 D50 2.99940 -0.00003 -0.00157 -0.00027 -0.00184 2.99756 D51 1.97553 -0.00009 -0.00117 -0.00041 -0.00158 1.97395 D52 -1.17102 -0.00015 -0.00118 -0.00037 -0.00155 -1.17257 D53 -2.20090 0.00009 -0.00138 -0.00044 -0.00181 -2.20271 D54 0.93573 0.00003 -0.00139 -0.00039 -0.00178 0.93395 D55 -2.84773 0.00017 0.00643 -0.00025 0.00618 -2.84155 D56 -0.73856 0.00011 0.00672 -0.00031 0.00641 -0.73215 D57 1.34073 -0.00002 0.00642 -0.00028 0.00614 1.34687 D58 1.35937 0.00031 0.00640 -0.00025 0.00616 1.36553 D59 -2.81464 0.00024 0.00668 -0.00030 0.00638 -2.80826 D60 -0.73536 0.00011 0.00639 -0.00027 0.00612 -0.72924 D61 -0.76784 0.00011 0.00668 -0.00029 0.00640 -0.76144 D62 1.34133 0.00004 0.00696 -0.00034 0.00662 1.34795 D63 -2.86257 -0.00009 0.00667 -0.00031 0.00636 -2.85621 D64 2.94969 0.00006 -0.00019 -0.00021 -0.00039 2.94930 D65 0.19503 0.00008 -0.00068 0.00014 -0.00055 0.19449 D66 -0.19698 -0.00000 -0.00020 -0.00016 -0.00036 -0.19734 D67 -2.95164 0.00002 -0.00070 0.00019 -0.00051 -2.95216 D68 1.29281 -0.00000 -0.00200 0.00048 -0.00152 1.29129 D69 -0.81690 0.00003 -0.00212 0.00047 -0.00165 -0.81855 D70 -2.85013 0.00012 -0.00202 0.00059 -0.00143 -2.85156 D71 -1.59912 0.00002 -0.00142 0.00051 -0.00090 -1.60002 D72 2.54901 0.00001 -0.00144 0.00046 -0.00098 2.54803 D73 0.49722 0.00002 -0.00139 0.00043 -0.00095 0.49627 D74 1.15135 0.00001 -0.00083 0.00014 -0.00070 1.15065 D75 -0.98371 0.00000 -0.00085 0.00009 -0.00077 -0.98449 D76 -3.03550 0.00001 -0.00080 0.00006 -0.00074 -3.03624 D77 -2.97621 0.00001 -0.00027 0.00048 0.00022 -2.97600 D78 0.17368 0.00001 -0.00026 0.00045 0.00019 0.17387 D79 -0.80990 0.00001 -0.00027 0.00058 0.00031 -0.80959 D80 2.33999 0.00002 -0.00027 0.00055 0.00028 2.34027 D81 1.20355 -0.00000 -0.00022 0.00059 0.00037 1.20392 D82 -1.92974 0.00001 -0.00021 0.00056 0.00035 -1.92939 D83 3.12605 -0.00000 -0.00010 0.00005 -0.00005 3.12600 D84 -0.00723 0.00000 -0.00010 0.00002 -0.00008 -0.00731 Item Value Threshold Converged? Maximum Force 0.000510 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.019663 0.010000 NO RMS Displacement 0.003489 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460269 0.000000 3 C 2.403267 1.526086 0.000000 4 O 2.707263 2.427796 1.211587 0.000000 5 O 3.607792 2.409695 1.354955 2.245824 0.000000 6 C 2.449390 1.542486 2.590054 3.658840 2.869987 7 C 3.833452 2.605627 3.328711 4.532849 3.005182 8 C 4.911255 3.919308 4.762662 5.945903 4.415333 9 O 5.009620 4.316319 5.417986 6.543021 5.323296 10 N 6.104708 4.998953 5.568998 6.756968 4.920252 11 C 7.330845 6.328765 6.984706 8.166732 6.359859 12 C 8.500351 7.356618 7.805463 8.981702 6.963993 13 O 8.471790 7.212285 7.441838 8.585211 6.443785 14 C 7.616709 6.814048 7.466768 8.579315 6.942928 15 S 9.101991 8.419758 9.200598 10.309057 8.748698 16 N 9.718760 8.623705 9.140015 10.321495 8.322102 17 C 10.939893 9.775514 10.150830 11.310621 9.210849 18 C 11.638267 10.519185 10.791574 11.905394 9.818327 19 O 12.778122 11.632316 11.835415 12.930202 10.807589 20 O 10.988134 9.962400 10.238279 11.321312 9.331289 21 H 1.017525 2.040976 2.435988 2.279996 3.777469 22 H 1.016730 2.044755 3.273430 3.630531 4.407166 23 H 2.159607 1.110419 2.095095 2.948809 2.752260 24 H 4.262729 3.229810 1.873454 2.264635 0.976367 25 H 2.529815 2.137594 3.477761 4.432268 3.933715 26 H 2.781414 2.165649 2.761450 3.700237 2.960096 27 H 4.018040 2.760735 3.588935 4.760927 3.345533 28 H 4.330475 2.976515 3.175638 4.362380 2.425839 29 H 6.367459 5.123580 5.439747 6.610867 4.577199 30 H 7.458304 6.525547 7.369395 8.564666 6.872447 31 H 6.794905 6.137803 6.881200 7.952650 6.526235 32 H 8.002646 7.159674 7.610497 8.678970 6.968569 33 H 9.849427 8.863365 9.502492 10.685016 8.793721 34 H 11.719888 10.567015 11.018938 12.196012 10.110401 35 H 10.816303 9.566050 9.821669 10.962455 8.794727 36 H 11.663161 10.665688 10.871603 11.914938 9.948179 37 H 8.631994 8.067672 9.039314 10.145981 8.754725 6 7 8 9 10 6 C 0.000000 7 C 1.533838 0.000000 8 C 2.526885 1.526492 0.000000 9 O 2.899739 2.424210 1.230089 0.000000 10 N 3.661333 2.444320 1.363163 2.266770 0.000000 11 C 4.916500 3.808254 2.453748 2.779005 1.447718 12 C 6.057566 4.768936 3.679826 4.234819 2.398050 13 O 6.061876 4.689540 3.948432 4.784801 2.619263 14 C 5.296612 4.552629 3.162983 3.169636 2.463785 15 S 6.887667 6.205968 4.719431 4.385100 4.126235 16 N 7.286868 6.031987 4.826347 5.157867 3.642826 17 C 8.497032 7.185203 6.106894 6.549457 4.838999 18 C 9.193849 7.995803 6.913696 7.355764 5.611377 19 O 10.337174 9.119871 8.087602 8.558335 6.768047 20 O 8.576963 7.534032 6.408427 6.792765 5.162855 21 H 3.326306 4.618512 5.815916 5.991117 6.960213 22 H 2.787901 4.081135 5.000077 4.893474 6.290782 23 H 2.156095 2.691381 4.053207 4.472098 5.120673 24 H 3.805526 3.946221 5.315095 6.259202 5.700017 25 H 1.095091 2.134953 2.613177 2.489681 3.925826 26 H 1.096022 2.178463 2.875783 3.255091 3.808059 27 H 2.164383 1.100382 2.120871 2.838298 2.994062 28 H 2.186555 1.093016 2.173255 3.290853 2.531583 29 H 3.962510 2.613997 2.088822 3.182643 1.014622 30 H 5.144635 4.065642 2.640359 2.599380 2.082192 31 H 4.596723 4.129769 2.784656 2.566217 2.560625 32 H 5.680993 4.952783 3.753089 3.995323 2.870096 33 H 7.453563 6.319230 4.964776 5.057688 3.934975 34 H 9.294907 7.962008 6.841490 7.179490 5.647685 35 H 8.396208 7.006182 6.119076 6.737091 4.815955 36 H 9.285034 8.308261 7.219793 7.604183 5.991489 37 H 6.564722 5.997508 4.483298 3.831962 4.242169 11 12 13 14 15 11 C 0.000000 12 C 1.540658 0.000000 13 O 2.416986 1.228436 0.000000 14 C 1.552892 2.570699 3.466016 0.000000 15 S 2.871876 3.520698 4.652435 1.844507 0.000000 16 N 2.456354 1.361270 2.280096 3.097531 3.293442 17 C 3.809460 2.441156 2.793599 4.354857 4.424034 18 C 4.589251 3.351938 3.609714 4.681216 4.610590 19 O 5.787068 4.495158 4.605270 5.869770 5.705784 20 O 4.151363 3.245414 3.637948 3.843642 3.816385 21 H 8.237978 9.343057 9.228364 8.559274 10.083815 22 H 7.421927 8.665544 8.744431 7.738920 9.097179 23 H 6.442037 7.390405 7.216484 7.147326 8.713477 24 H 7.123957 7.609495 6.980665 7.678082 9.507089 25 H 4.975432 6.283321 6.486340 5.262271 6.658199 26 H 5.005388 6.141809 6.140548 5.104986 6.734693 27 H 4.256136 5.111626 5.008350 5.236573 6.773069 28 H 3.979234 4.651824 4.309221 4.751701 6.520568 29 H 2.090044 2.389900 2.105285 3.152712 4.834835 30 H 1.097044 2.178050 3.157868 2.162414 2.920232 31 H 2.156282 3.468811 4.248178 1.089819 2.415462 32 H 2.192399 2.698933 3.346012 1.093386 2.387745 33 H 2.545424 2.036878 3.153344 2.824073 2.499815 34 H 4.538787 3.285573 3.723863 5.113425 4.884593 35 H 4.065390 2.541204 2.397863 4.846200 5.248378 36 H 5.039392 4.186376 4.480041 4.568310 4.452344 37 H 3.126014 4.126719 5.295018 2.402631 1.350752 16 17 18 19 20 16 N 0.000000 17 C 1.445731 0.000000 18 C 2.518798 1.526297 0.000000 19 O 3.641620 2.411991 1.208598 0.000000 20 O 2.699651 2.405908 1.353202 2.257261 0.000000 21 H 10.592482 11.773573 12.469753 13.589356 11.836102 22 H 9.818231 11.097092 11.874101 13.038430 11.255847 23 H 8.634049 9.766110 10.645303 11.747792 10.217955 24 H 8.970327 9.763099 10.298770 11.230376 9.819730 25 H 7.403591 8.709649 9.448657 10.627249 8.812561 26 H 7.371860 8.548680 9.071889 10.200325 8.324664 27 H 6.317154 7.448878 8.423187 9.529346 8.112467 28 H 5.991329 6.991138 7.718900 8.783128 7.283007 29 H 3.745562 4.715146 5.470552 6.554336 5.131055 30 H 2.709933 4.136922 5.110168 6.291021 4.816368 31 H 4.129989 5.424152 5.757733 6.940018 4.863781 32 H 3.246893 4.245944 4.263551 5.396102 3.243315 33 H 1.016105 2.124715 2.899436 4.009266 2.850340 34 H 2.098409 1.094046 2.125237 2.641980 3.182710 35 H 2.063781 1.093689 2.124110 2.769864 3.037654 36 H 3.669716 3.229065 1.874422 2.290125 0.976167 37 H 4.012554 5.294935 5.742536 6.854288 5.083640 21 22 23 24 25 21 H 0.000000 22 H 1.649364 0.000000 23 H 2.553685 2.367601 0.000000 24 H 4.244974 5.131763 3.562687 0.000000 25 H 3.527990 2.483914 2.585990 4.866341 0.000000 26 H 3.602747 3.316933 3.052606 3.768444 1.751734 27 H 4.723935 4.101406 2.386029 4.272369 2.549802 28 H 4.977899 4.773451 3.115062 3.255181 3.055317 29 H 7.131586 6.664463 5.199953 5.252794 4.455762 30 H 8.393381 7.400663 6.520491 7.704913 5.007757 31 H 7.757696 6.895399 6.566013 7.301086 4.455865 32 H 8.897115 8.249734 7.575991 7.600099 5.813246 33 H 10.770075 9.882029 8.916669 9.495808 7.434228 34 H 12.568040 11.808768 10.488785 10.690973 9.434190 35 H 11.591234 11.025635 9.500688 9.282653 8.722579 36 H 12.496747 11.973196 10.980792 10.381694 9.546241 37 H 9.639828 8.486113 8.300446 9.594168 6.138754 26 27 28 29 30 26 H 0.000000 27 H 3.076452 0.000000 28 H 2.499312 1.759748 0.000000 29 H 4.090921 3.103527 2.282247 0.000000 30 H 5.404073 4.300667 4.463594 2.836255 0.000000 31 H 4.339199 4.899712 4.478415 3.393490 2.582212 32 H 5.329198 5.741130 4.929811 3.274344 3.062930 33 H 7.514575 6.638455 6.422665 4.269782 2.577408 34 H 9.417856 8.128329 7.844338 5.591311 4.639830 35 H 8.488154 7.208362 6.685569 4.476057 4.478534 36 H 8.947894 8.943711 8.009449 5.930654 5.738494 37 H 6.545488 6.451441 6.525873 5.119336 2.751311 31 32 33 34 35 31 H 0.000000 32 H 1.775758 0.000000 33 H 3.834992 3.145802 0.000000 34 H 6.171878 5.136787 2.487082 0.000000 35 H 5.864943 4.679534 2.976496 1.766059 0.000000 36 H 5.522965 3.844130 3.769335 3.903970 3.791228 37 H 2.530489 3.296410 3.197782 5.634912 6.068876 36 37 36 H 0.000000 37 H 5.773861 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.086411 1.118942 0.134005 2 6 0 -5.109054 0.111063 -0.267664 3 6 0 -5.492782 -1.191007 0.429691 4 8 0 -6.595293 -1.436786 0.867875 5 8 0 -4.486172 -2.097158 0.468820 6 6 0 -3.688751 0.626653 0.042444 7 6 0 -2.543489 -0.105875 -0.667794 8 6 0 -1.250673 0.704205 -0.617033 9 8 0 -1.223846 1.925538 -0.761067 10 7 0 -0.113950 -0.020111 -0.413464 11 6 0 1.197501 0.586837 -0.500632 12 6 0 2.203471 -0.561322 -0.708919 13 8 0 1.853425 -1.735995 -0.627274 14 6 0 1.497150 1.410927 0.780992 15 16 0 2.876430 2.625852 0.626882 16 7 0 3.479439 -0.179287 -0.990010 17 6 0 4.560462 -1.139106 -0.973496 18 6 0 5.298093 -1.288078 0.354394 19 8 0 6.319980 -1.921246 0.479106 20 8 0 4.686998 -0.648558 1.378471 21 1 0 -7.011341 0.697644 0.182680 22 1 0 -6.112484 1.870042 -0.550764 23 1 0 -5.147055 -0.139061 -1.348878 24 1 0 -4.860636 -2.892417 0.893829 25 1 0 -3.652031 1.675153 -0.271439 26 1 0 -3.535448 0.627577 1.127691 27 1 0 -2.793771 -0.230484 -1.732065 28 1 0 -2.394180 -1.109206 -0.260710 29 1 0 -0.116485 -1.034295 -0.383769 30 1 0 1.219400 1.269820 -1.358863 31 1 0 0.593949 1.958248 1.050016 32 1 0 1.770512 0.751440 1.609149 33 1 0 3.706671 0.803748 -0.869686 34 1 0 5.307577 -0.892212 -1.733628 35 1 0 4.144170 -2.119083 -1.223496 36 1 0 5.232472 -0.822958 2.169005 37 1 0 2.199955 3.523479 -0.122236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6215341 0.0991498 0.0903895 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.9000330435 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) SCF Done: E(RB+HF-LYP) = -1405.13444390 A.U. after 8 cycles Convg = 0.6092D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000218851 RMS 0.000042600 Step number 52 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.09D-02 DXMaxT set to 9.01D-02 Eigenvalues --- 0.00080 0.00127 0.00255 0.00322 0.00360 Eigenvalues --- 0.00456 0.00547 0.00756 0.00884 0.00918 Eigenvalues --- 0.01413 0.01754 0.01859 0.02648 0.03011 Eigenvalues --- 0.03402 0.03468 0.03630 0.03933 0.03968 Eigenvalues --- 0.04143 0.04215 0.04308 0.04327 0.04714 Eigenvalues --- 0.04815 0.04936 0.05115 0.05470 0.05598 Eigenvalues --- 0.05675 0.05886 0.06184 0.07021 0.07283 Eigenvalues --- 0.07620 0.08915 0.09588 0.10772 0.11921 Eigenvalues --- 0.12752 0.12937 0.13782 0.14035 0.14919 Eigenvalues --- 0.15987 0.16014 0.16078 0.16168 0.16426 Eigenvalues --- 0.17397 0.18557 0.19126 0.19673 0.20474 Eigenvalues --- 0.21792 0.22225 0.22809 0.23030 0.23648 Eigenvalues --- 0.24085 0.24756 0.24916 0.25257 0.25416 Eigenvalues --- 0.25848 0.26413 0.26819 0.27607 0.27764 Eigenvalues --- 0.29786 0.31968 0.33265 0.34186 0.34226 Eigenvalues --- 0.34270 0.34312 0.34318 0.34353 0.34543 Eigenvalues --- 0.34601 0.34788 0.35101 0.36299 0.37779 Eigenvalues --- 0.38441 0.38865 0.40560 0.43341 0.43914 Eigenvalues --- 0.43986 0.45959 0.47741 0.59734 0.61067 Eigenvalues --- 0.63353 0.64576 0.68136 0.74205 0.76664 Eigenvalues --- 0.91776 0.92598 0.93686 0.94082 1.00401 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.256 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.65184 -0.39411 -0.52476 0.16983 0.39986 DIIS coeff's: -0.21039 -0.11579 0.01952 -0.09641 0.12499 DIIS coeff's: 0.01348 -0.01626 -0.03051 0.00351 -0.00887 DIIS coeff's: 0.00357 0.01050 Cosine: 0.892 > 0.500 Length: 1.262 GDIIS step was calculated using 17 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00487559 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75951 0.00001 -0.00003 -0.00001 -0.00004 2.75946 R2 1.92284 -0.00000 -0.00001 -0.00001 -0.00001 1.92283 R3 1.92134 0.00000 -0.00000 -0.00001 -0.00001 1.92133 R4 2.88388 -0.00000 -0.00003 -0.00001 -0.00004 2.88385 R5 2.91488 -0.00001 0.00007 -0.00004 0.00003 2.91491 R6 2.09839 -0.00000 -0.00003 -0.00001 -0.00004 2.09835 R7 2.28957 0.00000 -0.00002 0.00001 -0.00001 2.28956 R8 2.56049 0.00000 0.00005 -0.00000 0.00004 2.56054 R9 1.84507 -0.00001 -0.00004 0.00001 -0.00003 1.84503 R10 2.89853 0.00001 0.00003 0.00006 0.00009 2.89862 R11 2.06942 0.00000 -0.00001 0.00001 0.00000 2.06942 R12 2.07118 -0.00000 -0.00001 0.00001 0.00000 2.07119 R13 2.88465 -0.00001 -0.00009 -0.00001 -0.00010 2.88455 R14 2.07942 -0.00000 -0.00000 -0.00003 -0.00003 2.07939 R15 2.06550 -0.00000 -0.00001 0.00000 -0.00000 2.06550 R16 2.32453 0.00003 0.00006 0.00002 0.00008 2.32461 R17 2.57601 -0.00003 -0.00007 -0.00002 -0.00009 2.57591 R18 2.73579 -0.00005 -0.00013 -0.00006 -0.00019 2.73560 R19 1.91736 0.00000 -0.00003 -0.00001 -0.00004 1.91732 R20 2.91142 0.00008 -0.00022 -0.00001 -0.00023 2.91119 R21 2.93454 0.00008 0.00045 -0.00006 0.00039 2.93493 R22 2.07311 -0.00000 -0.00005 0.00002 -0.00003 2.07309 R23 2.32141 -0.00002 -0.00007 -0.00000 -0.00007 2.32134 R24 2.57243 0.00002 0.00007 0.00003 0.00010 2.57252 R25 3.48561 0.00008 -0.00009 0.00003 -0.00007 3.48555 R26 2.05946 0.00003 0.00000 0.00004 0.00004 2.05950 R27 2.06620 -0.00001 -0.00001 0.00002 0.00001 2.06621 R28 2.55255 -0.00001 -0.00004 0.00001 -0.00003 2.55252 R29 2.73203 -0.00000 -0.00003 -0.00002 -0.00005 2.73198 R30 1.92016 -0.00002 -0.00007 -0.00001 -0.00008 1.92008 R31 2.88428 0.00001 -0.00003 0.00000 -0.00003 2.88425 R32 2.06745 -0.00000 0.00001 -0.00001 0.00001 2.06746 R33 2.06677 0.00000 0.00000 0.00001 0.00001 2.06679 R34 2.28392 0.00000 -0.00000 -0.00001 -0.00001 2.28391 R35 2.55718 0.00001 0.00004 0.00002 0.00006 2.55724 R36 1.84469 -0.00001 -0.00004 0.00001 -0.00003 1.84466 A1 1.91323 0.00000 0.00012 -0.00003 0.00010 1.91332 A2 1.91961 0.00000 0.00007 -0.00001 0.00006 1.91968 A3 1.89102 -0.00000 0.00005 0.00001 0.00007 1.89109 A4 1.87015 0.00000 0.00006 -0.00003 0.00003 1.87018 A5 1.90739 -0.00000 -0.00005 -0.00004 -0.00009 1.90730 A6 1.98274 0.00000 0.00006 0.00008 0.00014 1.98288 A7 2.00960 -0.00001 -0.00014 -0.00001 -0.00015 2.00945 A8 1.81744 0.00000 0.00013 -0.00003 0.00010 1.81754 A9 1.87817 0.00000 -0.00006 0.00004 -0.00001 1.87816 A10 2.17384 -0.00000 0.00013 -0.00006 0.00007 2.17391 A11 1.97904 -0.00001 -0.00010 -0.00003 -0.00012 1.97891 A12 2.12930 0.00001 -0.00003 0.00008 0.00005 2.12935 A13 1.84664 -0.00000 0.00002 -0.00004 -0.00001 1.84663 A14 2.02060 0.00001 -0.00001 0.00007 0.00006 2.02066 A15 1.86846 -0.00000 0.00003 -0.00011 -0.00009 1.86837 A16 1.90513 -0.00000 -0.00002 -0.00004 -0.00006 1.90507 A17 1.87497 0.00000 0.00001 0.00001 0.00002 1.87499 A18 1.93313 -0.00000 0.00001 0.00001 0.00002 1.93315 A19 1.85283 0.00000 -0.00002 0.00006 0.00005 1.85288 A20 1.94284 -0.00001 -0.00002 -0.00010 -0.00012 1.94272 A21 1.90933 0.00000 0.00000 -0.00001 -0.00001 1.90932 A22 1.94758 0.00000 -0.00004 0.00001 -0.00003 1.94755 A23 1.85969 0.00000 0.00001 0.00005 0.00006 1.85975 A24 1.93806 0.00000 0.00005 0.00003 0.00008 1.93814 A25 1.86224 -0.00000 -0.00000 0.00004 0.00004 1.86229 A26 2.14299 -0.00001 -0.00005 -0.00003 -0.00007 2.14292 A27 2.01443 0.00002 0.00016 0.00002 0.00018 2.01461 A28 2.12571 -0.00001 -0.00011 0.00000 -0.00011 2.12560 A29 2.12191 -0.00008 -0.00023 -0.00006 -0.00028 2.12164 A30 2.13342 0.00003 0.00019 0.00010 0.00030 2.13372 A31 2.00765 0.00004 0.00049 0.00001 0.00051 2.00816 A32 1.86209 -0.00009 0.00019 0.00003 0.00022 1.86231 A33 1.92580 -0.00011 0.00061 -0.00009 0.00052 1.92632 A34 1.90307 0.00004 -0.00010 0.00006 -0.00004 1.90303 A35 1.96175 0.00022 -0.00027 -0.00005 -0.00032 1.96143 A36 1.92321 -0.00002 -0.00034 0.00006 -0.00028 1.92293 A37 1.88748 -0.00004 -0.00010 0.00001 -0.00009 1.88739 A38 2.11482 -0.00009 0.00015 0.00014 0.00029 2.11511 A39 2.01618 0.00018 -0.00020 -0.00011 -0.00031 2.01587 A40 2.15218 -0.00010 0.00004 -0.00003 0.00001 2.15220 A41 2.00963 0.00021 -0.00022 0.00003 -0.00019 2.00943 A42 1.88633 -0.00007 0.00019 -0.00016 0.00004 1.88637 A43 1.93186 -0.00006 0.00014 0.00002 0.00016 1.93202 A44 1.88553 -0.00009 0.00024 0.00001 0.00025 1.88578 A45 1.84794 -0.00001 -0.00009 0.00006 -0.00003 1.84791 A46 1.89985 0.00001 -0.00027 0.00004 -0.00023 1.89962 A47 1.68057 -0.00006 -0.00046 -0.00004 -0.00050 1.68007 A48 2.10854 -0.00002 0.00018 -0.00006 0.00013 2.10867 A49 2.04505 0.00002 0.00024 -0.00006 0.00020 2.04525 A50 2.06431 0.00000 0.00014 -0.00006 0.00009 2.06440 A51 2.02206 0.00004 0.00008 -0.00004 0.00004 2.02210 A52 1.93143 -0.00001 0.00003 -0.00000 0.00002 1.93145 A53 1.88352 -0.00000 -0.00007 0.00002 -0.00006 1.88346 A54 1.87179 -0.00001 -0.00000 -0.00001 -0.00001 1.87178 A55 1.87064 -0.00002 -0.00002 0.00004 0.00002 1.87066 A56 1.87897 0.00000 -0.00003 -0.00001 -0.00003 1.87894 A57 2.15260 0.00000 0.00006 -0.00003 0.00003 2.15263 A58 1.97581 0.00001 -0.00001 -0.00001 -0.00002 1.97579 A59 2.15475 -0.00001 -0.00005 0.00004 -0.00001 2.15474 A60 1.85052 0.00001 -0.00001 0.00005 0.00005 1.85057 D1 -0.67494 -0.00000 0.00046 0.00004 0.00050 -0.67444 D2 -2.86330 0.00000 0.00062 0.00010 0.00072 -2.86259 D3 1.32236 0.00000 0.00069 0.00003 0.00071 1.32307 D4 -2.75238 -0.00001 0.00027 0.00004 0.00032 -2.75206 D5 1.34245 0.00000 0.00043 0.00010 0.00054 1.34298 D6 -0.75508 0.00000 0.00050 0.00003 0.00053 -0.75454 D7 0.36277 0.00000 -0.00167 -0.00011 -0.00178 0.36100 D8 -2.82639 -0.00000 -0.00153 -0.00030 -0.00183 -2.82822 D9 2.48824 -0.00000 -0.00178 -0.00019 -0.00197 2.48627 D10 -0.70092 -0.00001 -0.00164 -0.00039 -0.00202 -0.70294 D11 -1.74298 -0.00000 -0.00183 -0.00017 -0.00200 -1.74498 D12 1.35104 -0.00001 -0.00169 -0.00036 -0.00205 1.34899 D13 -2.84600 -0.00000 -0.00044 0.00009 -0.00035 -2.84636 D14 -0.75622 -0.00000 -0.00041 0.00005 -0.00036 -0.75658 D15 1.24224 -0.00000 -0.00043 0.00005 -0.00038 1.24186 D16 1.33196 -0.00000 -0.00039 0.00016 -0.00023 1.33173 D17 -2.86144 -0.00000 -0.00036 0.00013 -0.00023 -2.86167 D18 -0.86298 -0.00000 -0.00038 0.00013 -0.00025 -0.86323 D19 -0.68548 0.00000 -0.00044 0.00018 -0.00026 -0.68573 D20 1.40430 0.00000 -0.00041 0.00015 -0.00026 1.40405 D21 -2.88042 0.00000 -0.00042 0.00015 -0.00028 -2.88070 D22 -3.09508 -0.00000 -0.00019 0.00007 -0.00012 -3.09520 D23 0.00032 -0.00000 -0.00005 -0.00013 -0.00018 0.00014 D24 2.85986 0.00000 -0.00001 0.00067 0.00066 2.86052 D25 0.80926 0.00000 -0.00001 0.00068 0.00066 0.80992 D26 -1.24735 -0.00000 0.00001 0.00063 0.00064 -1.24671 D27 0.77363 0.00000 -0.00005 0.00076 0.00072 0.77434 D28 -1.27697 0.00000 -0.00005 0.00078 0.00073 -1.27625 D29 2.94960 0.00000 -0.00002 0.00073 0.00070 2.95031 D30 -1.24272 -0.00000 -0.00004 0.00068 0.00064 -1.24208 D31 2.98987 -0.00000 -0.00004 0.00069 0.00065 2.99051 D32 0.93326 -0.00000 -0.00002 0.00064 0.00062 0.93388 D33 -0.69703 -0.00001 -0.00039 -0.00188 -0.00228 -0.69931 D34 2.45586 -0.00001 -0.00043 -0.00177 -0.00220 2.45366 D35 1.38342 -0.00001 -0.00040 -0.00193 -0.00233 1.38110 D36 -1.74687 -0.00001 -0.00043 -0.00181 -0.00225 -1.74911 D37 -2.87835 -0.00000 -0.00036 -0.00184 -0.00220 -2.88055 D38 0.27454 -0.00001 -0.00040 -0.00172 -0.00212 0.27242 D39 3.01108 0.00001 0.00114 0.00030 0.00145 3.01253 D40 0.09483 0.00000 -0.00159 0.00001 -0.00159 0.09324 D41 -0.11933 0.00001 0.00110 0.00042 0.00153 -0.11780 D42 -3.03559 -0.00000 -0.00163 0.00012 -0.00151 -3.03710 D43 -2.80365 0.00005 -0.00188 -0.00024 -0.00212 -2.80577 D44 1.34373 -0.00009 -0.00204 -0.00014 -0.00218 1.34155 D45 -0.72689 0.00000 -0.00222 -0.00013 -0.00235 -0.72924 D46 0.12782 0.00006 0.00065 0.00004 0.00069 0.12851 D47 -2.00799 -0.00008 0.00049 0.00015 0.00064 -2.00736 D48 2.20458 0.00001 0.00031 0.00016 0.00047 2.20505 D49 -0.13910 0.00003 -0.00084 -0.00003 -0.00086 -0.13997 D50 2.99756 -0.00000 -0.00090 -0.00003 -0.00093 2.99663 D51 1.97395 -0.00004 -0.00011 -0.00015 -0.00026 1.97369 D52 -1.17257 -0.00006 -0.00018 -0.00016 -0.00033 -1.17291 D53 -2.20271 0.00004 -0.00065 -0.00014 -0.00079 -2.20350 D54 0.93395 0.00001 -0.00071 -0.00015 -0.00086 0.93309 D55 -2.84155 0.00010 0.00879 0.00003 0.00882 -2.83273 D56 -0.73215 0.00007 0.00910 -0.00006 0.00904 -0.72311 D57 1.34687 0.00001 0.00897 -0.00009 0.00888 1.35575 D58 1.36553 0.00015 0.00831 0.00009 0.00840 1.37392 D59 -2.80826 0.00011 0.00862 0.00000 0.00862 -2.79964 D60 -0.72924 0.00005 0.00849 -0.00003 0.00846 -0.72078 D61 -0.76144 0.00006 0.00897 0.00005 0.00901 -0.75243 D62 1.34795 0.00002 0.00927 -0.00004 0.00924 1.35719 D63 -2.85621 -0.00004 0.00914 -0.00007 0.00908 -2.84713 D64 2.94930 0.00004 0.00055 -0.00024 0.00032 2.94962 D65 0.19449 0.00005 -0.00118 0.00029 -0.00089 0.19360 D66 -0.19734 0.00001 0.00049 -0.00024 0.00025 -0.19709 D67 -2.95216 0.00002 -0.00124 0.00029 -0.00096 -2.95311 D68 1.29129 0.00000 -0.00282 0.00030 -0.00252 1.28877 D69 -0.81855 0.00003 -0.00310 0.00048 -0.00262 -0.82117 D70 -2.85156 0.00006 -0.00285 0.00039 -0.00246 -2.85402 D71 -1.60002 0.00002 -0.00100 0.00027 -0.00073 -1.60075 D72 2.54803 0.00001 -0.00108 0.00031 -0.00077 2.54726 D73 0.49627 0.00002 -0.00102 0.00031 -0.00071 0.49556 D74 1.15065 0.00001 0.00078 -0.00027 0.00051 1.15116 D75 -0.98449 0.00000 0.00070 -0.00023 0.00047 -0.98401 D76 -3.03624 0.00001 0.00076 -0.00023 0.00053 -3.03571 D77 -2.97600 0.00001 -0.00031 0.00006 -0.00025 -2.97625 D78 0.17387 0.00001 -0.00035 0.00014 -0.00021 0.17366 D79 -0.80959 0.00001 -0.00022 0.00002 -0.00020 -0.80979 D80 2.34027 0.00001 -0.00026 0.00010 -0.00016 2.34012 D81 1.20392 -0.00000 -0.00026 0.00003 -0.00023 1.20370 D82 -1.92939 0.00000 -0.00030 0.00011 -0.00019 -1.92958 D83 3.12600 -0.00000 -0.00003 -0.00003 -0.00006 3.12594 D84 -0.00731 0.00000 -0.00007 0.00005 -0.00002 -0.00732 Item Value Threshold Converged? Maximum Force 0.000219 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.032449 0.010000 NO RMS Displacement 0.004876 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460246 0.000000 3 C 2.403261 1.526065 0.000000 4 O 2.707022 2.427816 1.211583 0.000000 5 O 3.608013 2.409597 1.354977 2.245873 0.000000 6 C 2.449304 1.542503 2.589931 3.658303 2.870457 7 C 3.833509 2.605730 3.328532 4.532582 3.004931 8 C 4.911259 3.919355 4.762258 5.945184 4.415096 9 O 5.010280 4.316776 5.418197 6.542970 5.323672 10 N 6.104074 4.998620 5.567930 6.755389 4.919448 11 C 7.329785 6.328177 6.983313 8.164682 6.358863 12 C 8.499937 7.356882 7.804525 8.980056 6.963127 13 O 8.472275 7.213568 7.441663 8.584301 6.443438 14 C 7.613059 6.811603 7.464218 8.575588 6.942229 15 S 9.090797 8.411128 9.193753 10.300960 8.745435 16 N 9.718153 8.623812 9.139025 10.319807 8.321240 17 C 10.939678 9.776222 10.150385 11.309413 9.210549 18 C 11.637144 10.519618 10.791297 11.903951 9.819233 19 O 12.777080 11.632926 11.835294 12.928881 10.808662 20 O 10.986055 9.962281 10.237874 11.319447 9.332935 21 H 1.017517 2.041016 2.435903 2.279829 3.777413 22 H 1.016725 2.044774 3.273389 3.630426 4.407152 23 H 2.159663 1.110397 2.095141 2.949610 2.751248 24 H 4.262887 3.229721 1.873451 2.264692 0.976349 25 H 2.529763 2.137543 3.477653 4.431811 3.934052 26 H 2.781091 2.165624 2.761336 3.699105 2.961544 27 H 4.018343 2.761090 3.589220 4.761600 3.344971 28 H 4.330240 2.976311 3.175079 4.361662 2.425307 29 H 6.366574 5.123177 5.438223 6.608780 4.575684 30 H 7.459179 6.526342 7.369193 8.564147 6.871878 31 H 6.787635 6.131126 6.873293 7.943349 6.519773 32 H 8.005688 7.164177 7.615229 8.682394 6.975426 33 H 9.847984 8.862637 9.501010 10.682812 8.792711 34 H 11.719897 10.567677 11.018351 12.194852 10.109571 35 H 10.816928 9.567512 9.821686 10.961805 8.794449 36 H 11.660602 10.665416 10.871255 11.912927 9.950370 37 H 8.613057 8.050846 9.024116 10.129620 8.742887 6 7 8 9 10 6 C 0.000000 7 C 1.533884 0.000000 8 C 2.526771 1.526439 0.000000 9 O 2.900257 2.424152 1.230131 0.000000 10 N 3.660630 2.444372 1.363115 2.266694 0.000000 11 C 4.915366 3.808148 2.453426 2.778388 1.447615 12 C 6.056909 4.769720 3.679999 4.234573 2.398067 13 O 6.062053 4.691434 3.949422 4.785386 2.619770 14 C 5.293868 4.551874 3.162182 3.167980 2.464322 15 S 6.878800 6.200434 4.713331 4.374840 4.124984 16 N 7.285973 6.032466 4.826128 5.157014 3.642651 17 C 8.496519 7.186327 6.107044 6.548829 4.839145 18 C 9.193146 7.997447 6.914236 7.355119 5.612410 19 O 10.336553 9.121662 8.088184 8.557713 6.769049 20 O 8.575935 7.535806 6.409170 6.792052 5.164572 21 H 3.326196 4.618622 5.815939 5.991787 6.959577 22 H 2.788105 4.081525 5.000653 4.894528 6.290979 23 H 2.156084 2.691563 4.053513 4.472289 5.121195 24 H 3.805727 3.945848 5.314571 6.259368 5.698750 25 H 1.095091 2.135007 2.613346 2.490431 3.925540 26 H 1.096024 2.178519 2.875370 3.255820 3.806400 27 H 2.164401 1.100365 2.120858 2.837393 2.995102 28 H 2.186571 1.093014 2.173262 3.291047 2.531510 29 H 3.961535 2.614350 2.088932 3.182731 1.014602 30 H 5.144922 4.065998 2.640618 2.599590 2.082061 31 H 4.590079 4.125151 2.781792 2.565814 2.558106 32 H 5.685114 4.958605 3.757846 3.998508 2.875017 33 H 7.452060 6.318968 4.963989 5.056078 3.934667 34 H 9.294320 7.962662 6.841246 7.178563 5.647353 35 H 8.396253 7.007827 6.119587 6.737003 4.816065 36 H 9.283892 8.310217 7.220644 7.603441 5.993429 37 H 6.548200 5.984197 4.470612 3.815097 4.235585 11 12 13 14 15 11 C 0.000000 12 C 1.540537 0.000000 13 O 2.417040 1.228398 0.000000 14 C 1.553100 2.570495 3.465840 0.000000 15 S 2.871839 3.525797 4.657973 1.844472 0.000000 16 N 2.456056 1.361321 2.280117 3.097122 3.300541 17 C 3.809267 2.441265 2.793759 4.354468 4.433214 18 C 4.589481 3.352421 3.610430 4.681044 4.622046 19 O 5.787255 4.495540 4.605835 5.869622 5.717662 20 O 4.151953 3.246215 3.639138 3.843597 3.828205 21 H 8.236958 9.342748 9.228967 8.555609 10.072934 22 H 7.421870 8.666450 8.746366 7.735883 9.085366 23 H 6.442622 7.392567 7.220071 7.145971 8.705692 24 H 7.122430 7.607881 6.979379 7.677004 9.504333 25 H 4.974700 6.283200 6.487119 5.259217 6.647071 26 H 5.002926 6.139051 6.138203 5.101131 6.725704 27 H 4.257274 5.114691 5.013179 5.236540 6.767538 28 H 3.979061 4.652148 4.310396 4.751974 6.518184 29 H 2.090262 2.390585 2.106511 3.153214 4.836057 30 H 1.097030 2.177731 3.157920 2.162516 2.916362 31 H 2.156509 3.467476 4.244974 1.089842 2.415642 32 H 2.192700 2.695800 3.344482 1.093390 2.387687 33 H 2.545122 2.037009 3.153454 2.824086 2.507045 34 H 4.538396 3.285520 3.723763 5.113114 4.893310 35 H 4.065141 2.541129 2.397799 4.845657 5.256823 36 H 5.040040 4.187152 4.481244 4.568325 4.464455 37 H 3.123915 4.130321 5.297595 2.402073 1.350737 16 17 18 19 20 16 N 0.000000 17 C 1.445703 0.000000 18 C 2.518795 1.526282 0.000000 19 O 3.641629 2.411990 1.208592 0.000000 20 O 2.699644 2.405906 1.353234 2.257277 0.000000 21 H 10.592043 11.773587 12.468809 13.588515 11.834124 22 H 9.818942 11.098289 11.874148 13.038608 11.254654 23 H 8.636072 9.769113 10.648128 11.750964 10.220053 24 H 8.968775 9.762043 10.299049 11.230813 9.820893 25 H 7.403134 8.709512 9.447872 10.626531 8.811075 26 H 7.368909 8.545771 9.068749 10.197138 8.321387 27 H 6.319778 7.452569 8.427278 9.533751 8.116303 28 H 5.991509 6.991974 7.720975 8.785337 7.285821 29 H 3.746223 4.716245 5.472613 6.556368 5.133764 30 H 2.708965 4.135965 5.109421 6.290223 4.815891 31 H 4.130383 5.423701 5.756520 6.938687 4.862008 32 H 3.240687 4.239243 4.256554 5.389197 3.236484 33 H 1.016062 2.124710 2.899686 4.009548 2.850655 34 H 2.098405 1.094050 2.125220 2.642038 3.182666 35 H 2.063721 1.093696 2.124119 2.769811 3.037748 36 H 3.669704 3.229069 1.874470 2.290184 0.976151 37 H 4.020940 5.305328 5.754764 6.867468 5.095191 21 22 23 24 25 21 H 0.000000 22 H 1.649395 0.000000 23 H 2.554085 2.367594 0.000000 24 H 4.244888 5.131723 3.562030 0.000000 25 H 3.527966 2.484177 2.585802 4.866501 0.000000 26 H 3.602225 3.316912 3.052590 3.769331 1.751768 27 H 4.724535 4.101884 2.386531 4.272002 2.549543 28 H 4.977587 4.773513 3.114864 3.254471 3.055391 29 H 7.130689 6.664656 5.201023 5.250643 4.455389 30 H 8.394327 7.402612 6.522094 7.703836 5.008736 31 H 7.750034 6.889680 6.560781 7.293841 4.450410 32 H 8.900206 8.252984 7.581320 7.606519 5.816472 33 H 10.768777 9.881656 8.917443 9.494270 7.432943 34 H 12.568325 11.810257 10.491627 10.689397 9.434110 35 H 11.592126 11.027857 9.504740 9.281471 8.723189 36 H 12.494257 11.971415 10.982809 10.383487 9.544430 37 H 9.621050 8.466645 8.284099 9.582803 6.120206 26 27 28 29 30 26 H 0.000000 27 H 3.076510 0.000000 28 H 2.499553 1.759760 0.000000 29 H 4.088327 3.105938 2.281971 0.000000 30 H 5.403333 4.301811 4.463426 2.836498 0.000000 31 H 4.330698 4.896466 4.473622 3.389354 2.586120 32 H 5.332439 5.747142 4.937048 3.278928 3.062201 33 H 7.511497 6.639670 6.422497 4.270300 2.575891 34 H 9.415009 8.131402 7.844508 5.591918 4.638540 35 H 8.485498 7.213080 6.686546 4.477067 4.477846 36 H 8.944486 8.947699 8.012739 5.933581 5.738052 37 H 6.529524 6.437725 6.515588 5.114914 2.747000 31 32 33 34 35 31 H 0.000000 32 H 1.775636 0.000000 33 H 3.837437 3.139469 0.000000 34 H 6.172656 5.129825 2.486979 0.000000 35 H 5.863296 4.673816 2.976423 1.766048 0.000000 36 H 5.520795 3.837868 3.769691 3.903963 3.791301 37 H 2.531143 3.296242 3.208470 5.646538 6.077301 36 37 36 H 0.000000 37 H 5.785942 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.084093 1.118911 0.140248 2 6 0 -5.108087 0.111495 -0.265760 3 6 0 -5.491132 -1.192063 0.429141 4 8 0 -6.592416 -1.437721 0.870456 5 8 0 -4.485511 -2.099591 0.462015 6 6 0 -3.686956 0.625554 0.043186 7 6 0 -2.543196 -0.106020 -0.670547 8 6 0 -1.249761 0.702928 -0.619132 9 8 0 -1.222019 1.924401 -0.762157 10 7 0 -0.113525 -0.022271 -0.416307 11 6 0 1.197980 0.584611 -0.501381 12 6 0 2.204410 -0.563226 -0.708318 13 8 0 1.854999 -1.738044 -0.626612 14 6 0 1.496439 1.408867 0.780666 15 16 0 2.866607 2.633588 0.623269 16 7 0 3.480425 -0.180492 -0.988486 17 6 0 4.562064 -1.139561 -0.971148 18 6 0 5.299503 -1.287307 0.356967 19 8 0 6.321639 -1.919934 0.482335 20 8 0 4.687880 -0.647373 1.380512 21 1 0 -7.009113 0.697978 0.190181 22 1 0 -6.111342 1.871567 -0.542758 23 1 0 -5.148066 -0.135914 -1.347505 24 1 0 -4.859428 -2.895575 0.886106 25 1 0 -3.650217 1.674729 -0.268434 26 1 0 -3.531947 0.623948 1.128192 27 1 0 -2.794954 -0.227484 -1.734816 28 1 0 -2.394239 -1.110576 -0.266372 29 1 0 -0.116618 -1.036419 -0.386116 30 1 0 1.221227 1.267536 -1.359605 31 1 0 0.590313 1.949244 1.053947 32 1 0 1.777464 0.750149 1.606872 33 1 0 3.706922 0.802788 -0.869151 34 1 0 5.309195 -0.892658 -1.731266 35 1 0 4.146430 -2.119941 -1.220698 36 1 0 5.233204 -0.821001 2.171299 37 1 0 2.181639 3.525606 -0.124802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6205003 0.0991995 0.0904089 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.8107359966 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -1405.13444570 A.U. after 9 cycles Convg = 0.7943D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000047128 RMS 0.000009099 Step number 53 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.79D-01 RLast= 2.86D-02 DXMaxT set to 9.01D-02 Eigenvalues --- 0.00078 0.00116 0.00254 0.00299 0.00332 Eigenvalues --- 0.00446 0.00529 0.00749 0.00890 0.00917 Eigenvalues --- 0.01412 0.01613 0.01869 0.02661 0.03012 Eigenvalues --- 0.03385 0.03475 0.03646 0.03938 0.03964 Eigenvalues --- 0.04161 0.04212 0.04307 0.04330 0.04714 Eigenvalues --- 0.04809 0.04938 0.05118 0.05477 0.05598 Eigenvalues --- 0.05676 0.05907 0.06133 0.07025 0.07265 Eigenvalues --- 0.07613 0.08911 0.09581 0.10772 0.11976 Eigenvalues --- 0.12753 0.12935 0.13774 0.14032 0.14929 Eigenvalues --- 0.15957 0.16019 0.16078 0.16156 0.16426 Eigenvalues --- 0.17400 0.18537 0.18990 0.19672 0.20405 Eigenvalues --- 0.21759 0.22197 0.22804 0.23071 0.23613 Eigenvalues --- 0.24084 0.24645 0.25000 0.25243 0.25506 Eigenvalues --- 0.25833 0.26436 0.26853 0.27601 0.27765 Eigenvalues --- 0.30221 0.31864 0.33306 0.34184 0.34230 Eigenvalues --- 0.34271 0.34311 0.34318 0.34343 0.34536 Eigenvalues --- 0.34598 0.34791 0.35093 0.36289 0.37690 Eigenvalues --- 0.38199 0.38874 0.39923 0.43114 0.43909 Eigenvalues --- 0.43990 0.45979 0.47470 0.59686 0.61047 Eigenvalues --- 0.63389 0.64548 0.68063 0.73999 0.76663 Eigenvalues --- 0.91696 0.92532 0.93687 0.94084 1.00399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.44712 -0.04836 -0.27876 -0.03399 -0.20454 DIIS coeff's: 0.14474 -0.01828 0.03439 -0.03164 0.01637 DIIS coeff's: -0.07745 0.00217 0.04576 -0.00425 0.00654 DIIS coeff's: 0.00019 Cosine: 0.713 > 0.500 Length: 1.997 GDIIS step was calculated using 16 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00367576 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75946 0.00001 -0.00004 0.00002 -0.00002 2.75944 R2 1.92283 0.00000 -0.00002 0.00001 -0.00001 1.92281 R3 1.92133 0.00000 -0.00001 0.00001 -0.00000 1.92133 R4 2.88385 0.00001 0.00001 0.00001 0.00002 2.88387 R5 2.91491 -0.00000 0.00003 0.00003 0.00006 2.91497 R6 2.09835 0.00000 -0.00004 0.00001 -0.00003 2.09832 R7 2.28956 -0.00000 -0.00001 -0.00000 -0.00001 2.28955 R8 2.56054 -0.00000 0.00001 -0.00002 -0.00001 2.56053 R9 1.84503 0.00000 -0.00001 0.00001 -0.00000 1.84503 R10 2.89862 0.00000 0.00008 -0.00003 0.00005 2.89867 R11 2.06942 0.00000 0.00001 -0.00000 0.00001 2.06943 R12 2.07119 0.00000 0.00001 -0.00000 0.00001 2.07120 R13 2.88455 -0.00000 -0.00005 -0.00000 -0.00005 2.88451 R14 2.07939 -0.00000 -0.00002 -0.00001 -0.00003 2.07936 R15 2.06550 -0.00000 -0.00001 -0.00001 -0.00002 2.06548 R16 2.32461 -0.00000 0.00001 0.00000 0.00001 2.32462 R17 2.57591 -0.00001 -0.00000 -0.00002 -0.00002 2.57589 R18 2.73560 -0.00001 -0.00012 0.00004 -0.00008 2.73551 R19 1.91732 -0.00000 -0.00001 -0.00001 -0.00001 1.91731 R20 2.91119 -0.00003 -0.00004 -0.00003 -0.00007 2.91112 R21 2.93493 -0.00001 0.00008 -0.00002 0.00006 2.93499 R22 2.07309 -0.00000 -0.00003 0.00001 -0.00002 2.07307 R23 2.32134 -0.00002 -0.00001 -0.00001 -0.00003 2.32131 R24 2.57252 0.00003 0.00007 0.00003 0.00010 2.57262 R25 3.48555 0.00000 0.00006 -0.00001 0.00005 3.48559 R26 2.05950 -0.00000 -0.00001 0.00001 0.00000 2.05950 R27 2.06621 0.00000 -0.00001 0.00000 -0.00001 2.06620 R28 2.55252 -0.00000 -0.00001 -0.00001 -0.00001 2.55251 R29 2.73198 -0.00001 0.00003 -0.00000 0.00003 2.73201 R30 1.92008 0.00000 0.00002 0.00000 0.00002 1.92010 R31 2.88425 0.00001 -0.00002 0.00003 0.00001 2.88427 R32 2.06746 -0.00000 -0.00002 -0.00000 -0.00002 2.06744 R33 2.06679 -0.00000 0.00001 -0.00000 0.00001 2.06679 R34 2.28391 -0.00000 -0.00000 0.00000 -0.00000 2.28391 R35 2.55724 0.00000 0.00005 -0.00002 0.00003 2.55727 R36 1.84466 0.00000 -0.00002 0.00001 -0.00001 1.84465 A1 1.91332 0.00000 0.00010 0.00002 0.00011 1.91344 A2 1.91968 0.00000 0.00004 0.00004 0.00008 1.91975 A3 1.89109 -0.00000 0.00007 -0.00000 0.00007 1.89115 A4 1.87018 0.00000 0.00007 0.00004 0.00011 1.87030 A5 1.90730 -0.00000 -0.00010 -0.00003 -0.00013 1.90717 A6 1.98288 -0.00000 0.00008 -0.00001 0.00008 1.98295 A7 2.00945 0.00000 -0.00012 0.00001 -0.00011 2.00933 A8 1.81754 -0.00000 0.00010 -0.00002 0.00008 1.81762 A9 1.87816 0.00000 -0.00002 0.00000 -0.00002 1.87814 A10 2.17391 0.00000 0.00008 0.00003 0.00011 2.17402 A11 1.97891 0.00001 -0.00010 0.00002 -0.00008 1.97883 A12 2.12935 -0.00001 0.00002 -0.00005 -0.00003 2.12933 A13 1.84663 0.00001 0.00003 0.00002 0.00005 1.84668 A14 2.02066 0.00001 0.00013 0.00000 0.00013 2.02079 A15 1.86837 -0.00000 -0.00008 0.00001 -0.00007 1.86830 A16 1.90507 -0.00000 -0.00009 0.00002 -0.00007 1.90500 A17 1.87499 -0.00001 -0.00006 0.00001 -0.00005 1.87494 A18 1.93315 -0.00000 0.00003 -0.00002 0.00001 1.93316 A19 1.85288 0.00000 0.00007 -0.00003 0.00004 1.85292 A20 1.94272 -0.00001 -0.00015 -0.00004 -0.00019 1.94253 A21 1.90932 0.00000 -0.00003 -0.00004 -0.00008 1.90924 A22 1.94755 0.00000 0.00001 -0.00002 -0.00001 1.94754 A23 1.85975 0.00000 -0.00001 -0.00000 -0.00001 1.85974 A24 1.93814 0.00001 0.00014 0.00005 0.00019 1.93833 A25 1.86229 0.00000 0.00005 0.00006 0.00010 1.86239 A26 2.14292 -0.00001 -0.00011 -0.00003 -0.00014 2.14278 A27 2.01461 0.00002 0.00011 0.00001 0.00012 2.01473 A28 2.12560 -0.00001 0.00000 0.00002 0.00002 2.12562 A29 2.12164 -0.00003 0.00008 -0.00001 0.00008 2.12172 A30 2.13372 0.00001 0.00006 0.00003 0.00011 2.13383 A31 2.00816 0.00001 0.00016 -0.00007 0.00010 2.00826 A32 1.86231 0.00003 -0.00000 0.00002 0.00002 1.86233 A33 1.92632 -0.00000 0.00003 -0.00005 -0.00002 1.92630 A34 1.90303 -0.00000 0.00011 -0.00002 0.00009 1.90312 A35 1.96143 -0.00003 -0.00021 -0.00000 -0.00021 1.96121 A36 1.92293 -0.00000 0.00012 0.00000 0.00012 1.92305 A37 1.88739 0.00001 -0.00004 0.00005 0.00001 1.88740 A38 2.11511 0.00002 -0.00003 0.00001 -0.00001 2.11509 A39 2.01587 -0.00004 0.00000 -0.00003 -0.00003 2.01584 A40 2.15220 0.00002 0.00003 0.00001 0.00004 2.15223 A41 2.00943 -0.00005 -0.00001 -0.00004 -0.00005 2.00939 A42 1.88637 0.00001 -0.00004 -0.00001 -0.00005 1.88632 A43 1.93202 0.00002 0.00000 -0.00001 -0.00001 1.93201 A44 1.88578 0.00002 -0.00007 0.00003 -0.00004 1.88573 A45 1.84791 0.00000 0.00007 0.00001 0.00008 1.84799 A46 1.89962 -0.00000 0.00006 0.00002 0.00008 1.89970 A47 1.68007 0.00001 0.00004 -0.00001 0.00003 1.68010 A48 2.10867 0.00000 -0.00015 -0.00001 -0.00015 2.10852 A49 2.04525 -0.00001 -0.00017 -0.00006 -0.00022 2.04503 A50 2.06440 -0.00000 -0.00006 -0.00010 -0.00015 2.06425 A51 2.02210 0.00000 0.00000 0.00003 0.00003 2.02213 A52 1.93145 -0.00000 -0.00001 0.00001 -0.00000 1.93145 A53 1.88346 -0.00000 -0.00006 0.00003 -0.00004 1.88343 A54 1.87178 -0.00000 0.00001 -0.00000 0.00001 1.87179 A55 1.87066 -0.00000 0.00000 -0.00003 -0.00002 1.87064 A56 1.87894 0.00000 0.00006 -0.00004 0.00002 1.87896 A57 2.15263 0.00000 0.00005 -0.00002 0.00003 2.15266 A58 1.97579 -0.00000 -0.00003 0.00003 -0.00000 1.97579 A59 2.15474 -0.00000 -0.00002 -0.00002 -0.00003 2.15470 A60 1.85057 -0.00000 0.00001 -0.00001 -0.00000 1.85056 D1 -0.67444 0.00000 0.00041 0.00017 0.00058 -0.67386 D2 -2.86259 -0.00000 0.00058 0.00015 0.00073 -2.86186 D3 1.32307 0.00000 0.00062 0.00017 0.00079 1.32387 D4 -2.75206 -0.00000 0.00025 0.00013 0.00038 -2.75168 D5 1.34298 -0.00000 0.00041 0.00011 0.00053 1.34351 D6 -0.75454 0.00000 0.00046 0.00014 0.00059 -0.75395 D7 0.36100 0.00000 -0.00193 -0.00019 -0.00212 0.35888 D8 -2.82822 -0.00000 -0.00194 -0.00019 -0.00213 -2.83035 D9 2.48627 -0.00000 -0.00208 -0.00019 -0.00227 2.48400 D10 -0.70294 -0.00000 -0.00210 -0.00019 -0.00228 -0.70523 D11 -1.74498 -0.00000 -0.00211 -0.00019 -0.00230 -1.74728 D12 1.34899 -0.00000 -0.00212 -0.00019 -0.00231 1.34668 D13 -2.84636 0.00000 -0.00056 0.00015 -0.00041 -2.84677 D14 -0.75658 0.00000 -0.00061 0.00017 -0.00045 -0.75702 D15 1.24186 0.00000 -0.00063 0.00015 -0.00047 1.24139 D16 1.33173 0.00000 -0.00050 0.00011 -0.00039 1.33134 D17 -2.86167 -0.00000 -0.00055 0.00013 -0.00042 -2.86209 D18 -0.86323 -0.00000 -0.00056 0.00012 -0.00045 -0.86368 D19 -0.68573 0.00000 -0.00054 0.00012 -0.00041 -0.68615 D20 1.40405 -0.00000 -0.00059 0.00014 -0.00045 1.40360 D21 -2.88070 -0.00000 -0.00060 0.00013 -0.00047 -2.88117 D22 -3.09520 0.00000 -0.00014 0.00004 -0.00009 -3.09530 D23 0.00014 -0.00000 -0.00015 0.00005 -0.00010 0.00004 D24 2.86052 -0.00000 0.00007 0.00007 0.00015 2.86066 D25 0.80992 0.00000 0.00020 0.00013 0.00032 0.81025 D26 -1.24671 0.00000 0.00015 0.00010 0.00025 -1.24646 D27 0.77434 -0.00000 0.00014 0.00005 0.00019 0.77454 D28 -1.27625 0.00000 0.00026 0.00010 0.00037 -1.27588 D29 2.95031 -0.00000 0.00022 0.00008 0.00029 2.95060 D30 -1.24208 -0.00000 0.00008 0.00009 0.00017 -1.24191 D31 2.99051 0.00000 0.00020 0.00014 0.00034 2.99086 D32 0.93388 0.00000 0.00016 0.00011 0.00027 0.93415 D33 -0.69931 0.00000 -0.00204 -0.00066 -0.00269 -0.70200 D34 2.45366 -0.00001 -0.00210 -0.00090 -0.00300 2.45067 D35 1.38110 -0.00000 -0.00217 -0.00073 -0.00290 1.37820 D36 -1.74911 -0.00001 -0.00223 -0.00098 -0.00320 -1.75232 D37 -2.88055 0.00000 -0.00204 -0.00064 -0.00268 -2.88323 D38 0.27242 -0.00001 -0.00210 -0.00089 -0.00299 0.26943 D39 3.01253 0.00001 0.00104 0.00009 0.00114 3.01367 D40 0.09324 0.00001 -0.00090 0.00035 -0.00054 0.09269 D41 -0.11780 -0.00000 0.00098 -0.00015 0.00084 -0.11697 D42 -3.03710 -0.00000 -0.00096 0.00011 -0.00084 -3.03794 D43 -2.80577 -0.00001 -0.00111 -0.00008 -0.00119 -2.80696 D44 1.34155 0.00001 -0.00088 -0.00005 -0.00093 1.34062 D45 -0.72924 -0.00000 -0.00091 -0.00008 -0.00099 -0.73022 D46 0.12851 -0.00001 0.00068 -0.00031 0.00038 0.12889 D47 -2.00736 0.00001 0.00092 -0.00028 0.00064 -2.00672 D48 2.20505 -0.00000 0.00088 -0.00031 0.00058 2.20563 D49 -0.13997 0.00000 -0.00077 0.00007 -0.00069 -0.14066 D50 2.99663 0.00001 -0.00060 -0.00008 -0.00068 2.99594 D51 1.97369 -0.00000 -0.00085 0.00002 -0.00083 1.97285 D52 -1.17291 0.00001 -0.00069 -0.00014 -0.00082 -1.17373 D53 -2.20350 -0.00001 -0.00097 0.00009 -0.00088 -2.20438 D54 0.93309 -0.00000 -0.00080 -0.00006 -0.00087 0.93223 D55 -2.83273 -0.00001 -0.00115 0.00003 -0.00112 -2.83385 D56 -0.72311 -0.00000 -0.00128 0.00004 -0.00124 -0.72436 D57 1.35575 0.00001 -0.00123 0.00005 -0.00118 1.35457 D58 1.37392 -0.00002 -0.00104 0.00004 -0.00099 1.37293 D59 -2.79964 -0.00002 -0.00117 0.00005 -0.00112 -2.80076 D60 -0.72078 -0.00001 -0.00112 0.00006 -0.00105 -0.72183 D61 -0.75243 -0.00001 -0.00102 0.00000 -0.00101 -0.75344 D62 1.35719 -0.00001 -0.00115 0.00001 -0.00114 1.35605 D63 -2.84713 0.00001 -0.00110 0.00002 -0.00108 -2.84821 D64 2.94962 -0.00001 -0.00052 -0.00032 -0.00083 2.94878 D65 0.19360 -0.00000 0.00049 0.00021 0.00070 0.19430 D66 -0.19709 -0.00001 -0.00035 -0.00047 -0.00082 -0.19792 D67 -2.95311 0.00001 0.00066 0.00005 0.00071 -2.95240 D68 1.28877 -0.00000 0.00112 -0.00008 0.00105 1.28982 D69 -0.82117 0.00000 0.00123 -0.00006 0.00117 -0.82000 D70 -2.85402 -0.00000 0.00117 -0.00010 0.00106 -2.85296 D71 -1.60075 0.00001 0.00064 0.00054 0.00118 -1.59956 D72 2.54726 0.00001 0.00063 0.00052 0.00115 2.54842 D73 0.49556 0.00001 0.00060 0.00055 0.00115 0.49671 D74 1.15116 -0.00000 -0.00041 0.00002 -0.00039 1.15077 D75 -0.98401 -0.00000 -0.00042 0.00000 -0.00042 -0.98443 D76 -3.03571 -0.00000 -0.00045 0.00002 -0.00042 -3.03614 D77 -2.97625 0.00000 0.00083 0.00026 0.00109 -2.97516 D78 0.17366 0.00000 0.00089 0.00029 0.00118 0.17483 D79 -0.80979 0.00000 0.00083 0.00029 0.00111 -0.80868 D80 2.34012 0.00000 0.00089 0.00031 0.00120 2.34131 D81 1.20370 0.00000 0.00090 0.00023 0.00113 1.20483 D82 -1.92958 0.00000 0.00096 0.00026 0.00122 -1.92836 D83 3.12594 0.00000 -0.00006 0.00001 -0.00006 3.12588 D84 -0.00732 -0.00000 -0.00000 0.00003 0.00003 -0.00730 Item Value Threshold Converged? Maximum Force 0.000047 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.013174 0.010000 NO RMS Displacement 0.003676 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460235 0.000000 3 C 2.403364 1.526077 0.000000 4 O 2.706906 2.427893 1.211579 0.000000 5 O 3.608359 2.409540 1.354974 2.245851 0.000000 6 C 2.449210 1.542536 2.589875 3.657771 2.871144 7 C 3.833591 2.605886 3.328383 4.532328 3.004785 8 C 4.911098 3.919350 4.762007 5.944566 4.415307 9 O 5.010599 4.316973 5.418446 6.542910 5.324413 10 N 6.103157 4.998224 5.566951 6.753808 4.919086 11 C 7.328775 6.327778 6.982225 8.162855 6.358449 12 C 8.499110 7.356785 7.803201 8.977944 6.962041 13 O 8.471404 7.213558 7.440123 8.581943 6.441886 14 C 7.609363 6.809240 7.461881 8.571938 6.942086 15 S 9.088699 8.410072 9.192389 10.298314 8.745776 16 N 9.717549 8.623870 9.137831 10.317828 8.320208 17 C 10.938839 9.776252 10.148877 11.306982 9.209129 18 C 11.633538 10.517548 10.788002 11.899213 9.817124 19 O 12.773679 11.631247 11.832351 12.924414 10.806956 20 O 10.979718 9.957811 10.232501 11.312287 9.329624 21 H 1.017510 2.041079 2.435933 2.279854 3.777449 22 H 1.016725 2.044818 3.273441 3.630476 4.407219 23 H 2.159694 1.110383 2.095208 2.950562 2.750152 24 H 4.263216 3.229708 1.873479 2.264705 0.976348 25 H 2.529746 2.137520 3.477638 4.431422 3.934579 26 H 2.780701 2.165605 2.761358 3.697941 2.963456 27 H 4.018607 2.761326 3.589212 4.762056 3.343976 28 H 4.330172 2.976360 3.174766 4.361145 2.425140 29 H 6.365431 5.122706 5.436754 6.606681 4.574534 30 H 7.460135 6.527352 7.369297 8.563877 6.871829 31 H 6.783560 6.128576 6.871572 7.940309 6.520877 32 H 7.999348 7.159717 7.610775 8.676200 6.973936 33 H 9.847038 8.862361 9.499721 10.680688 8.791877 34 H 11.720362 10.568725 11.017656 12.193422 10.108462 35 H 10.816765 9.568135 9.820511 10.959816 8.792924 36 H 11.652971 10.660050 10.865102 11.904680 9.946826 37 H 8.613282 8.051676 9.024733 10.129309 8.744696 6 7 8 9 10 6 C 0.000000 7 C 1.533911 0.000000 8 C 2.526606 1.526414 0.000000 9 O 2.900760 2.424045 1.230138 0.000000 10 N 3.659639 2.444432 1.363102 2.266703 0.000000 11 C 4.914339 3.808237 2.453434 2.778430 1.447571 12 C 6.055842 4.770109 3.680146 4.234754 2.398017 13 O 6.060871 4.692048 3.949690 4.785676 2.619771 14 C 5.291167 4.551187 3.161721 3.167485 2.464297 15 S 6.877519 6.200576 4.713720 4.375612 4.125138 16 N 7.285071 6.032831 4.826232 5.157144 3.642590 17 C 8.495366 7.186814 6.107172 6.548972 4.839048 18 C 9.190042 7.996812 6.913381 7.354177 5.611633 19 O 10.333695 9.121474 8.087612 8.556903 6.768584 20 O 8.570773 7.533535 6.407052 6.790003 5.162739 21 H 3.326092 4.618791 5.815850 5.992118 6.958761 22 H 2.788304 4.081959 5.000935 4.894984 6.290860 23 H 2.156088 2.691880 4.053701 4.471903 5.121884 24 H 3.806142 3.945578 5.314539 6.259971 5.697964 25 H 1.095094 2.134996 2.613160 2.490797 3.924724 26 H 1.096029 2.178555 2.875112 3.257014 3.804322 27 H 2.164356 1.100348 2.120816 2.836164 2.996506 28 H 2.186582 1.093006 2.173373 3.291300 2.531420 29 H 3.960203 2.614548 2.088976 3.182795 1.014595 30 H 5.145363 4.066614 2.641039 2.600109 2.082083 31 H 4.587427 4.124526 2.781319 2.564719 2.558497 32 H 5.680315 4.956762 3.756500 3.997239 2.874430 33 H 7.450979 6.319065 4.963890 5.055993 3.934475 34 H 9.294080 7.963688 6.841832 7.179223 5.647552 35 H 8.395540 7.008721 6.120033 6.737485 4.816180 36 H 9.277928 8.307595 7.218241 7.601012 5.991489 37 H 6.548881 5.985555 4.472061 3.816873 4.236619 11 12 13 14 15 11 C 0.000000 12 C 1.540499 0.000000 13 O 2.416986 1.228384 0.000000 14 C 1.553132 2.570306 3.465306 0.000000 15 S 2.871844 3.524899 4.656733 1.844497 0.000000 16 N 2.456047 1.361374 2.280176 3.097316 3.299627 17 C 3.809138 2.441218 2.793748 4.354080 4.431364 18 C 4.588653 3.351824 3.609717 4.679711 4.618924 19 O 5.786564 4.495231 4.605680 5.868153 5.713967 20 O 4.150387 3.244844 3.637143 3.841679 3.825187 21 H 8.236047 9.342052 9.228241 8.551933 10.070778 22 H 7.421803 8.666978 8.747034 7.732740 9.083980 23 H 6.443466 7.394485 7.222586 7.144734 8.705633 24 H 7.121515 7.606036 6.976890 7.676515 9.504201 25 H 4.973879 6.282632 6.486566 5.256063 6.645667 26 H 5.000576 6.135866 6.134428 5.097344 6.723376 27 H 4.258794 5.117551 5.016969 5.236744 6.768469 28 H 3.978924 4.651793 4.309988 4.752044 6.518575 29 H 2.090283 2.390675 2.106652 3.152992 4.835816 30 H 1.097022 2.177780 3.158183 2.162546 2.916769 31 H 2.156500 3.467469 4.244928 1.089842 2.415630 32 H 2.192718 2.695920 3.343765 1.093384 2.387768 33 H 2.544973 2.036930 3.153373 2.824204 2.506154 34 H 4.538574 3.285735 3.724062 5.112992 4.891776 35 H 4.065206 2.541238 2.398015 4.845394 5.255204 36 H 5.038364 4.185836 4.479324 4.566081 4.460904 37 H 3.124551 4.130235 5.297483 2.402122 1.350730 16 17 18 19 20 16 N 0.000000 17 C 1.445719 0.000000 18 C 2.518836 1.526287 0.000000 19 O 3.641612 2.412015 1.208591 0.000000 20 O 2.699821 2.405924 1.353251 2.257272 0.000000 21 H 10.591583 11.772912 12.465256 13.585200 11.827688 22 H 9.819745 11.099115 11.872079 13.036817 11.249648 23 H 8.638092 9.771670 10.648807 11.752317 10.218139 24 H 8.966969 9.759663 10.296043 11.228171 9.816807 25 H 7.402750 8.708977 9.445058 10.623911 8.806001 26 H 7.365956 8.542026 9.062880 10.191276 8.313652 27 H 6.322438 7.455971 8.429568 9.536742 8.116593 28 H 5.991137 6.991553 7.719996 8.784833 7.283642 29 H 3.746330 4.716334 5.472008 6.556229 5.131855 30 H 2.708718 4.135884 5.108670 6.289543 4.814582 31 H 4.130414 5.423354 5.755325 6.937361 4.860259 32 H 3.241833 4.239627 4.256051 5.388547 3.235273 33 H 1.016075 2.124643 2.899477 4.009057 2.850948 34 H 2.098410 1.094041 2.125224 2.641754 3.183033 35 H 2.063712 1.093699 2.124111 2.770227 3.037266 36 H 3.669842 3.229078 1.874478 2.290164 0.976145 37 H 4.020380 5.304120 5.752193 6.864303 5.092555 21 22 23 24 25 21 H 0.000000 22 H 1.649428 0.000000 23 H 2.554499 2.367546 0.000000 24 H 4.244948 5.131808 3.561348 0.000000 25 H 3.527980 2.484457 2.585565 4.866869 0.000000 26 H 3.601653 3.316814 3.052604 3.770665 1.751801 27 H 4.725085 4.102422 2.386976 4.271214 2.549308 28 H 4.977527 4.773765 3.115141 3.254085 3.055394 29 H 7.129660 6.664586 5.202306 5.248906 4.454476 30 H 8.395405 7.404586 6.523964 7.703301 5.009678 31 H 7.746048 6.885549 6.558748 7.294866 4.446539 32 H 8.893792 8.247343 7.578527 7.604646 5.811216 33 H 10.767952 9.881960 8.918829 9.492771 7.432242 34 H 12.569011 11.812539 10.495190 10.687265 9.434671 35 H 11.592161 11.029503 9.508142 9.278854 8.723243 36 H 12.486449 11.965073 10.980169 10.379182 9.538389 37 H 9.621279 8.467406 8.285398 9.584240 6.120790 26 27 28 29 30 26 H 0.000000 27 H 3.076503 0.000000 28 H 2.499669 1.759806 0.000000 29 H 4.085220 3.108525 2.281521 0.000000 30 H 5.402744 4.303464 4.463382 2.836715 0.000000 31 H 4.327875 4.895802 4.474532 3.389685 2.585648 32 H 5.325952 5.746697 4.936191 3.278049 3.062322 33 H 7.508661 6.641617 6.422110 4.270266 2.575452 34 H 9.412162 8.135360 7.844351 5.592306 4.638837 35 H 8.481970 7.217269 6.686241 4.477368 4.478042 36 H 8.935814 8.947682 8.010454 5.931597 5.736593 37 H 6.529648 6.439323 6.517093 5.115709 2.748075 31 32 33 34 35 31 H 0.000000 32 H 1.775682 0.000000 33 H 3.837121 3.140714 0.000000 34 H 6.172424 5.130453 2.487006 0.000000 35 H 5.863249 4.674036 2.976388 1.766057 0.000000 36 H 5.518693 3.836242 3.769811 3.904239 3.790928 37 H 2.530690 3.296187 3.207521 5.645587 6.076567 36 37 36 H 0.000000 37 H 5.782662 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.082266 1.119661 0.147814 2 6 0 -5.107701 0.112896 -0.263201 3 6 0 -5.489698 -1.192487 0.428873 4 8 0 -6.589456 -1.438244 0.873915 5 8 0 -4.485147 -2.101428 0.454490 6 6 0 -3.685669 0.625472 0.044222 7 6 0 -2.543546 -0.104798 -0.673511 8 6 0 -1.249786 0.703591 -0.622192 9 8 0 -1.221762 1.925115 -0.764789 10 7 0 -0.113745 -0.021960 -0.419622 11 6 0 1.197887 0.584715 -0.503445 12 6 0 2.204349 -0.563224 -0.709378 13 8 0 1.854853 -1.737975 -0.627268 14 6 0 1.495360 1.408664 0.779066 15 16 0 2.867103 2.631905 0.623596 16 7 0 3.480545 -0.180616 -0.989151 17 6 0 4.562196 -1.139657 -0.969815 18 6 0 5.297667 -1.286901 0.359454 19 8 0 6.320215 -1.918546 0.486386 20 8 0 4.683730 -0.647805 1.382159 21 1 0 -7.007333 0.699027 0.199241 22 1 0 -6.110997 1.874085 -0.533176 23 1 0 -5.150051 -0.131381 -1.345553 24 1 0 -4.858284 -2.898354 0.877493 25 1 0 -3.649071 1.675390 -0.264912 26 1 0 -3.528610 0.621115 1.128931 27 1 0 -2.797287 -0.223164 -1.737640 28 1 0 -2.394414 -1.110506 -0.272295 29 1 0 -0.117099 -1.036090 -0.389058 30 1 0 1.222089 1.267789 -1.361513 31 1 0 0.589427 1.950093 1.050908 32 1 0 1.774403 0.749635 1.605688 33 1 0 3.706949 0.802660 -0.869497 34 1 0 5.310442 -0.893043 -1.728916 35 1 0 4.146924 -2.120138 -1.219582 36 1 0 5.227939 -0.821067 2.173787 37 1 0 2.183775 3.525310 -0.124309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6203133 0.0992407 0.0904509 338 basis functions, 652 primitive gaussians, 338 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.9426979552 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) SCF Done: E(RB+HF-LYP) = -1405.13444587 A.U. after 8 cycles Convg = 0.9706D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000018483 RMS 0.000004234 Step number 54 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.02D+00 RLast= 1.13D-02 DXMaxT set to 9.01D-02 Eigenvalues --- 0.00077 0.00097 0.00252 0.00263 0.00322 Eigenvalues --- 0.00438 0.00517 0.00737 0.00828 0.00928 Eigenvalues --- 0.01234 0.01497 0.01885 0.02715 0.03016 Eigenvalues --- 0.03373 0.03469 0.03630 0.03930 0.03968 Eigenvalues --- 0.04152 0.04211 0.04287 0.04337 0.04713 Eigenvalues --- 0.04814 0.04942 0.05141 0.05464 0.05600 Eigenvalues --- 0.05641 0.05896 0.06181 0.07024 0.07257 Eigenvalues --- 0.07611 0.08919 0.09567 0.10772 0.11976 Eigenvalues --- 0.12753 0.12933 0.13766 0.14013 0.14929 Eigenvalues --- 0.15925 0.16020 0.16073 0.16153 0.16419 Eigenvalues --- 0.17538 0.18624 0.18950 0.19692 0.20411 Eigenvalues --- 0.21754 0.22211 0.22790 0.23061 0.23662 Eigenvalues --- 0.24096 0.24235 0.25038 0.25234 0.25407 Eigenvalues --- 0.25864 0.26344 0.26862 0.27616 0.27740 Eigenvalues --- 0.30047 0.31905 0.33115 0.34180 0.34226 Eigenvalues --- 0.34274 0.34307 0.34318 0.34333 0.34543 Eigenvalues --- 0.34594 0.34738 0.35064 0.36050 0.37395 Eigenvalues --- 0.38140 0.38885 0.39700 0.42499 0.43903 Eigenvalues --- 0.43963 0.46004 0.47229 0.59656 0.61056 Eigenvalues --- 0.63377 0.64537 0.67309 0.73926 0.76665 Eigenvalues --- 0.91753 0.92397 0.93705 0.94086 1.00388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.72254 -0.45627 -0.52091 0.06122 0.27653 DIIS coeff's: -0.06906 -0.10589 0.10327 -0.02445 0.03478 DIIS coeff's: -0.00583 0.00340 -0.03450 0.01649 0.02406 DIIS coeff's: -0.02847 0.00310 Cosine: 0.590 > 0.500 Length: 2.063 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00338932 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75944 -0.00000 0.00002 -0.00003 -0.00001 2.75943 R2 1.92281 0.00000 0.00000 0.00000 0.00000 1.92282 R3 1.92133 -0.00000 0.00001 -0.00000 0.00000 1.92133 R4 2.88387 -0.00000 0.00001 -0.00000 0.00001 2.88388 R5 2.91497 -0.00000 -0.00001 0.00001 -0.00001 2.91496 R6 2.09832 0.00000 -0.00000 -0.00000 -0.00001 2.09831 R7 2.28955 0.00000 0.00000 -0.00000 0.00000 2.28955 R8 2.56053 0.00000 -0.00001 0.00000 -0.00001 2.56052 R9 1.84503 0.00000 0.00000 0.00000 0.00000 1.84503 R10 2.89867 0.00001 0.00005 0.00004 0.00009 2.89876 R11 2.06943 -0.00000 0.00001 -0.00000 0.00001 2.06943 R12 2.07120 0.00000 0.00000 0.00001 0.00001 2.07120 R13 2.88451 0.00000 -0.00003 -0.00000 -0.00004 2.88447 R14 2.07936 -0.00000 -0.00003 -0.00000 -0.00003 2.07932 R15 2.06548 -0.00000 -0.00001 -0.00001 -0.00002 2.06546 R16 2.32462 0.00000 0.00001 0.00001 0.00001 2.32464 R17 2.57589 -0.00002 -0.00002 -0.00002 -0.00004 2.57585 R18 2.73551 0.00001 -0.00002 0.00003 0.00001 2.73553 R19 1.91731 -0.00000 -0.00001 -0.00001 -0.00002 1.91729 R20 2.91112 0.00000 -0.00004 0.00001 -0.00003 2.91109 R21 2.93499 -0.00000 -0.00008 0.00002 -0.00005 2.93494 R22 2.07307 -0.00000 0.00000 -0.00001 -0.00001 2.07306 R23 2.32131 -0.00001 -0.00002 -0.00001 -0.00002 2.32129 R24 2.57262 0.00001 0.00006 0.00002 0.00008 2.57270 R25 3.48559 0.00000 0.00007 0.00002 0.00008 3.48568 R26 2.05950 -0.00000 0.00002 -0.00002 -0.00000 2.05950 R27 2.06620 0.00000 -0.00000 -0.00002 -0.00002 2.06618 R28 2.55251 0.00000 -0.00003 0.00003 -0.00000 2.55251 R29 2.73201 -0.00000 0.00000 0.00000 0.00001 2.73202 R30 1.92010 -0.00000 0.00002 -0.00000 0.00002 1.92012 R31 2.88427 0.00001 0.00001 0.00002 0.00003 2.88429 R32 2.06744 -0.00000 -0.00001 -0.00000 -0.00002 2.06742 R33 2.06679 0.00000 0.00001 -0.00000 0.00001 2.06680 R34 2.28391 0.00000 -0.00000 -0.00000 -0.00000 2.28390 R35 2.55727 -0.00001 0.00003 -0.00001 0.00003 2.55730 R36 1.84465 0.00001 -0.00000 0.00001 0.00000 1.84465 A1 1.91344 -0.00000 0.00001 -0.00001 -0.00000 1.91343 A2 1.91975 0.00000 0.00002 -0.00002 0.00000 1.91975 A3 1.89115 -0.00000 -0.00000 -0.00001 -0.00001 1.89114 A4 1.87030 -0.00000 0.00002 -0.00006 -0.00004 1.87026 A5 1.90717 0.00000 -0.00005 0.00004 -0.00001 1.90716 A6 1.98295 -0.00000 0.00002 -0.00000 0.00001 1.98297 A7 2.00933 0.00000 0.00000 -0.00001 -0.00001 2.00933 A8 1.81762 0.00000 0.00000 0.00003 0.00003 1.81765 A9 1.87814 -0.00000 0.00001 0.00001 0.00002 1.87816 A10 2.17402 -0.00000 -0.00001 -0.00001 -0.00002 2.17400 A11 1.97883 0.00000 0.00001 -0.00001 -0.00000 1.97882 A12 2.12933 0.00000 -0.00000 0.00003 0.00002 2.12935 A13 1.84668 -0.00000 0.00003 -0.00002 0.00000 1.84668 A14 2.02079 0.00000 0.00005 -0.00004 0.00001 2.02080 A15 1.86830 -0.00000 -0.00004 0.00002 -0.00002 1.86828 A16 1.90500 -0.00000 -0.00002 -0.00002 -0.00004 1.90497 A17 1.87494 -0.00000 -0.00005 0.00004 -0.00001 1.87493 A18 1.93316 0.00000 -0.00000 0.00000 0.00000 1.93316 A19 1.85292 0.00000 0.00006 -0.00000 0.00006 1.85298 A20 1.94253 -0.00000 -0.00016 -0.00002 -0.00018 1.94235 A21 1.90924 -0.00000 -0.00007 -0.00001 -0.00008 1.90916 A22 1.94754 -0.00000 -0.00001 -0.00004 -0.00005 1.94749 A23 1.85974 0.00000 -0.00000 0.00001 0.00000 1.85974 A24 1.93833 0.00000 0.00015 0.00001 0.00016 1.93849 A25 1.86239 0.00000 0.00010 0.00006 0.00016 1.86255 A26 2.14278 -0.00000 -0.00010 -0.00004 -0.00013 2.14265 A27 2.01473 0.00001 0.00007 0.00003 0.00011 2.01484 A28 2.12562 -0.00001 0.00003 0.00000 0.00003 2.12565 A29 2.12172 -0.00001 0.00007 -0.00000 0.00006 2.12178 A30 2.13383 0.00001 0.00008 -0.00002 0.00005 2.13388 A31 2.00826 0.00000 0.00004 -0.00002 0.00001 2.00827 A32 1.86233 0.00000 -0.00003 0.00001 -0.00001 1.86232 A33 1.92630 -0.00002 -0.00013 -0.00004 -0.00017 1.92613 A34 1.90312 0.00000 0.00007 -0.00004 0.00003 1.90315 A35 1.96121 0.00002 -0.00009 0.00007 -0.00002 1.96119 A36 1.92305 -0.00001 0.00019 -0.00004 0.00014 1.92320 A37 1.88740 0.00000 -0.00000 0.00003 0.00003 1.88743 A38 2.11509 -0.00000 -0.00002 -0.00002 -0.00004 2.11506 A39 2.01584 0.00001 0.00001 0.00005 0.00006 2.01591 A40 2.15223 -0.00001 0.00001 -0.00003 -0.00003 2.15221 A41 2.00939 -0.00001 0.00005 -0.00007 -0.00002 2.00937 A42 1.88632 0.00000 -0.00015 0.00014 -0.00001 1.88631 A43 1.93201 0.00001 -0.00001 -0.00004 -0.00005 1.93196 A44 1.88573 0.00000 -0.00005 0.00001 -0.00005 1.88569 A45 1.84799 -0.00000 0.00008 -0.00004 0.00003 1.84802 A46 1.89970 -0.00000 0.00010 0.00000 0.00010 1.89981 A47 1.68010 0.00000 0.00010 -0.00001 0.00009 1.68019 A48 2.10852 -0.00000 -0.00016 -0.00000 -0.00016 2.10836 A49 2.04503 0.00000 -0.00018 -0.00002 -0.00020 2.04483 A50 2.06425 -0.00000 -0.00014 -0.00004 -0.00019 2.06406 A51 2.02213 -0.00000 0.00000 -0.00002 -0.00001 2.02212 A52 1.93145 0.00000 -0.00001 -0.00001 -0.00002 1.93143 A53 1.88343 0.00000 0.00003 0.00003 0.00006 1.88349 A54 1.87179 0.00000 -0.00000 -0.00001 -0.00001 1.87178 A55 1.87064 -0.00000 -0.00000 -0.00001 -0.00001 1.87063 A56 1.87896 -0.00000 -0.00001 0.00001 -0.00000 1.87896 A57 2.15266 0.00000 0.00001 0.00002 0.00003 2.15269 A58 1.97579 -0.00000 0.00000 -0.00002 -0.00002 1.97578 A59 2.15470 0.00000 -0.00001 -0.00000 -0.00001 2.15469 A60 1.85056 -0.00000 0.00000 0.00000 0.00001 1.85057 D1 -0.67386 0.00000 0.00001 0.00009 0.00009 -0.67377 D2 -2.86186 0.00000 0.00002 0.00011 0.00013 -2.86173 D3 1.32387 0.00000 0.00003 0.00008 0.00011 1.32398 D4 -2.75168 0.00000 -0.00001 0.00012 0.00011 -2.75157 D5 1.34351 0.00000 0.00000 0.00015 0.00015 1.34366 D6 -0.75395 0.00000 0.00001 0.00011 0.00013 -0.75382 D7 0.35888 0.00000 -0.00006 0.00008 0.00002 0.35890 D8 -2.83035 -0.00000 -0.00014 0.00014 -0.00000 -2.83035 D9 2.48400 0.00000 -0.00010 0.00008 -0.00003 2.48398 D10 -0.70523 0.00000 -0.00019 0.00014 -0.00005 -0.70527 D11 -1.74728 0.00000 -0.00009 0.00010 0.00001 -1.74727 D12 1.34668 0.00000 -0.00017 0.00016 -0.00001 1.34667 D13 -2.84677 0.00000 -0.00002 0.00002 -0.00000 -2.84677 D14 -0.75702 0.00000 -0.00008 0.00006 -0.00002 -0.75704 D15 1.24139 -0.00000 -0.00004 0.00006 0.00002 1.24141 D16 1.33134 0.00000 -0.00001 0.00007 0.00006 1.33141 D17 -2.86209 0.00000 -0.00007 0.00011 0.00004 -2.86205 D18 -0.86368 0.00000 -0.00003 0.00011 0.00008 -0.86359 D19 -0.68615 0.00000 -0.00002 0.00004 0.00001 -0.68614 D20 1.40360 0.00000 -0.00008 0.00008 -0.00000 1.40359 D21 -2.88117 -0.00000 -0.00004 0.00008 0.00004 -2.88113 D22 -3.09530 0.00000 0.00002 0.00001 0.00003 -3.09527 D23 0.00004 0.00000 -0.00006 0.00006 0.00000 0.00004 D24 2.86066 -0.00000 0.00039 0.00045 0.00083 2.86150 D25 0.81025 0.00000 0.00053 0.00046 0.00099 0.81124 D26 -1.24646 -0.00000 0.00046 0.00042 0.00087 -1.24558 D27 0.77454 0.00000 0.00044 0.00042 0.00086 0.77540 D28 -1.27588 0.00000 0.00058 0.00043 0.00102 -1.27486 D29 2.95060 0.00000 0.00051 0.00039 0.00090 2.95150 D30 -1.24191 -0.00000 0.00040 0.00040 0.00079 -1.24112 D31 2.99086 0.00000 0.00054 0.00041 0.00095 2.99181 D32 0.93415 -0.00000 0.00046 0.00037 0.00083 0.93498 D33 -0.70200 -0.00000 -0.00241 -0.00090 -0.00330 -0.70531 D34 2.45067 -0.00000 -0.00255 -0.00095 -0.00350 2.44716 D35 1.37820 -0.00001 -0.00258 -0.00092 -0.00350 1.37470 D36 -1.75232 -0.00001 -0.00273 -0.00097 -0.00370 -1.75602 D37 -2.88323 -0.00000 -0.00239 -0.00084 -0.00323 -2.88646 D38 0.26943 -0.00000 -0.00253 -0.00089 -0.00343 0.26601 D39 3.01367 -0.00000 0.00076 -0.00004 0.00072 3.01438 D40 0.09269 0.00000 -0.00017 0.00019 0.00002 0.09272 D41 -0.11697 -0.00000 0.00062 -0.00010 0.00052 -0.11645 D42 -3.03794 0.00000 -0.00032 0.00014 -0.00018 -3.03812 D43 -2.80696 0.00001 -0.00054 0.00009 -0.00045 -2.80741 D44 1.34062 -0.00001 -0.00033 0.00002 -0.00032 1.34030 D45 -0.73022 0.00000 -0.00029 0.00002 -0.00027 -0.73049 D46 0.12889 0.00000 0.00033 -0.00013 0.00020 0.12909 D47 -2.00672 -0.00001 0.00054 -0.00021 0.00034 -2.00638 D48 2.20563 -0.00000 0.00058 -0.00020 0.00038 2.20601 D49 -0.14066 0.00000 -0.00058 -0.00010 -0.00068 -0.14133 D50 2.99594 0.00001 -0.00056 0.00008 -0.00048 2.99547 D51 1.97285 -0.00001 -0.00081 -0.00009 -0.00090 1.97195 D52 -1.17373 -0.00000 -0.00079 0.00009 -0.00071 -1.17443 D53 -2.20438 0.00000 -0.00075 -0.00004 -0.00078 -2.20516 D54 0.93223 0.00000 -0.00073 0.00014 -0.00059 0.93164 D55 -2.83385 0.00001 -0.00155 -0.00002 -0.00157 -2.83542 D56 -0.72436 0.00000 -0.00170 0.00005 -0.00165 -0.72601 D57 1.35457 0.00001 -0.00168 0.00012 -0.00156 1.35301 D58 1.37293 0.00000 -0.00137 -0.00005 -0.00142 1.37151 D59 -2.80076 0.00000 -0.00152 0.00001 -0.00150 -2.80226 D60 -0.72183 0.00000 -0.00149 0.00008 -0.00141 -0.72325 D61 -0.75344 -0.00000 -0.00154 -0.00006 -0.00161 -0.75505 D62 1.35605 -0.00000 -0.00169 0.00000 -0.00169 1.35436 D63 -2.84821 -0.00000 -0.00167 0.00007 -0.00160 -2.84981 D64 2.94878 -0.00001 -0.00076 -0.00024 -0.00100 2.94778 D65 0.19430 0.00000 0.00063 -0.00005 0.00058 0.19488 D66 -0.19792 -0.00000 -0.00074 -0.00005 -0.00080 -0.19872 D67 -2.95240 0.00001 0.00065 0.00013 0.00078 -2.95161 D68 1.28982 -0.00000 0.00104 0.00003 0.00107 1.29089 D69 -0.82000 0.00000 0.00124 -0.00011 0.00113 -0.81887 D70 -2.85296 0.00000 0.00111 -0.00009 0.00102 -2.85194 D71 -1.59956 0.00001 0.00113 0.00032 0.00145 -1.59811 D72 2.54842 0.00001 0.00114 0.00035 0.00149 2.54991 D73 0.49671 0.00001 0.00115 0.00033 0.00147 0.49819 D74 1.15077 0.00000 -0.00029 0.00014 -0.00015 1.15063 D75 -0.98443 0.00000 -0.00028 0.00017 -0.00011 -0.98454 D76 -3.03614 0.00000 -0.00027 0.00015 -0.00013 -3.03626 D77 -2.97516 0.00000 0.00059 -0.00000 0.00059 -2.97457 D78 0.17483 0.00000 0.00065 -0.00003 0.00062 0.17545 D79 -0.80868 0.00000 0.00057 -0.00003 0.00054 -0.80814 D80 2.34131 0.00000 0.00063 -0.00006 0.00057 2.34189 D81 1.20483 0.00000 0.00055 -0.00003 0.00053 1.20536 D82 -1.92836 0.00000 0.00061 -0.00005 0.00056 -1.92780 D83 3.12588 0.00000 -0.00001 0.00001 0.00000 3.12589 D84 -0.00730 -0.00000 0.00005 -0.00002 0.00003 -0.00726 Item Value Threshold Converged? Maximum Force 0.000018 0.002500 YES RMS Force 0.000004 0.001667 YES Maximum Displacement 0.010123 0.010000 NO RMS Displacement 0.003390 0.006667 YES Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4602 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0175 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0167 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5261 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5425 -DE/DX = 0.0 ! ! R6 R(2,23) 1.1104 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2116 -DE/DX = 0.0 ! ! R8 R(3,5) 1.355 -DE/DX = 0.0 ! ! R9 R(5,24) 0.9763 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5339 -DE/DX = 0.0 ! ! R11 R(6,25) 1.0951 -DE/DX = 0.0 ! ! R12 R(6,26) 1.096 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5264 -DE/DX = 0.0 ! ! R14 R(7,27) 1.1003 -DE/DX = 0.0 ! ! R15 R(7,28) 1.093 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2301 -DE/DX = 0.0 ! ! R17 R(8,10) 1.3631 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4476 -DE/DX = 0.0 ! ! R19 R(10,29) 1.0146 -DE/DX = 0.0 ! ! R20 R(11,12) 1.5405 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5531 -DE/DX = 0.0 ! ! R22 R(11,30) 1.097 -DE/DX = 0.0 ! ! R23 R(12,13) 1.2284 -DE/DX = 0.0 ! ! R24 R(12,16) 1.3614 -DE/DX = 0.0 ! ! R25 R(14,15) 1.8445 -DE/DX = 0.0 ! ! R26 R(14,31) 1.0898 -DE/DX = 0.0 ! ! R27 R(14,32) 1.0934 -DE/DX = 0.0 ! ! R28 R(15,37) 1.3507 -DE/DX = 0.0 ! ! R29 R(16,17) 1.4457 -DE/DX = 0.0 ! ! R30 R(16,33) 1.0161 -DE/DX = 0.0 ! ! R31 R(17,18) 1.5263 -DE/DX = 0.0 ! ! R32 R(17,34) 1.094 -DE/DX = 0.0 ! ! R33 R(17,35) 1.0937 -DE/DX = 0.0 ! ! R34 R(18,19) 1.2086 -DE/DX = 0.0 ! ! R35 R(18,20) 1.3533 -DE/DX = 0.0 ! ! R36 R(20,36) 0.9761 -DE/DX = 0.0 ! ! A1 A(2,1,21) 109.6319 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.9938 -DE/DX = 0.0 ! ! A3 A(21,1,22) 108.3551 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.16 -DE/DX = 0.0 ! ! A5 A(1,2,6) 109.2728 -DE/DX = 0.0 ! ! A6 A(1,2,23) 113.6149 -DE/DX = 0.0 ! ! A7 A(3,2,6) 115.1264 -DE/DX = 0.0 ! ! A8 A(3,2,23) 104.1419 -DE/DX = 0.0 ! ! A9 A(6,2,23) 107.6095 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.562 -DE/DX = 0.0 ! ! A11 A(2,3,5) 113.3785 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.0016 -DE/DX = 0.0 ! ! A13 A(3,5,24) 105.8068 -DE/DX = 0.0 ! ! A14 A(2,6,7) 115.7829 -DE/DX = 0.0 ! ! A15 A(2,6,25) 107.0458 -DE/DX = 0.0 ! ! A16 A(2,6,26) 109.1487 -DE/DX = 0.0 ! ! A17 A(7,6,25) 107.426 -DE/DX = 0.0 ! ! A18 A(7,6,26) 110.7621 -DE/DX = 0.0 ! ! A19 A(25,6,26) 106.1645 -DE/DX = 0.0 ! ! A20 A(6,7,8) 111.2986 -DE/DX = 0.0 ! ! A21 A(6,7,27) 109.3914 -DE/DX = 0.0 ! ! A22 A(6,7,28) 111.5857 -DE/DX = 0.0 ! ! A23 A(8,7,27) 106.5551 -DE/DX = 0.0 ! ! A24 A(8,7,28) 111.0581 -DE/DX = 0.0 ! ! A25 A(27,7,28) 106.707 -DE/DX = 0.0 ! ! A26 A(7,8,9) 122.7724 -DE/DX = 0.0 ! ! A27 A(7,8,10) 115.4354 -DE/DX = 0.0 ! ! A28 A(9,8,10) 121.789 -DE/DX = 0.0 ! ! A29 A(8,10,11) 121.5656 -DE/DX = 0.0 ! ! A30 A(8,10,29) 122.2597 -DE/DX = 0.0 ! ! A31 A(11,10,29) 115.065 -DE/DX = 0.0 ! ! A32 A(10,11,12) 106.7036 -DE/DX = 0.0 ! ! A33 A(10,11,14) 110.3689 -DE/DX = 0.0 ! ! A34 A(10,11,30) 109.0407 -DE/DX = 0.0 ! ! A35 A(12,11,14) 112.3692 -DE/DX = 0.0 ! ! A36 A(12,11,30) 110.1828 -DE/DX = 0.0 ! ! A37 A(14,11,30) 108.1399 -DE/DX = 0.0 ! ! A38 A(11,12,13) 121.186 -DE/DX = 0.0 ! ! A39 A(11,12,16) 115.4994 -DE/DX = 0.0 ! ! A40 A(13,12,16) 123.314 -DE/DX = 0.0 ! ! A41 A(11,14,15) 115.1293 -DE/DX = 0.0 ! ! A42 A(11,14,31) 108.0782 -DE/DX = 0.0 ! ! A43 A(11,14,32) 110.6961 -DE/DX = 0.0 ! ! A44 A(15,14,31) 108.0445 -DE/DX = 0.0 ! ! A45 A(15,14,32) 105.8819 -DE/DX = 0.0 ! ! A46 A(31,14,32) 108.8449 -DE/DX = 0.0 ! ! A47 A(14,15,37) 96.2626 -DE/DX = 0.0 ! ! A48 A(12,16,17) 120.8091 -DE/DX = 0.0 ! ! A49 A(12,16,33) 117.1714 -DE/DX = 0.0 ! ! A50 A(17,16,33) 118.2727 -DE/DX = 0.0 ! ! A51 A(16,17,18) 115.8596 -DE/DX = 0.0 ! ! A52 A(16,17,34) 110.6639 -DE/DX = 0.0 ! ! A53 A(16,17,35) 107.9124 -DE/DX = 0.0 ! ! A54 A(18,17,34) 107.2456 -DE/DX = 0.0 ! ! A55 A(18,17,35) 107.1796 -DE/DX = 0.0 ! ! A56 A(34,17,35) 107.6566 -DE/DX = 0.0 ! ! A57 A(17,18,19) 123.3382 -DE/DX = 0.0 ! ! A58 A(17,18,20) 113.2044 -DE/DX = 0.0 ! ! A59 A(19,18,20) 123.4555 -DE/DX = 0.0 ! ! A60 A(18,20,36) 106.0295 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -38.6094 -DE/DX = 0.0 ! ! D2 D(21,1,2,6) -163.9724 -DE/DX = 0.0 ! ! D3 D(21,1,2,23) 75.8519 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -157.6595 -DE/DX = 0.0 ! ! D5 D(22,1,2,6) 76.9776 -DE/DX = 0.0 ! ! D6 D(22,1,2,23) -43.1981 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 20.5624 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -162.1669 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 142.3228 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -40.4065 -DE/DX = 0.0 ! ! D11 D(23,2,3,4) -100.1119 -DE/DX = 0.0 ! ! D12 D(23,2,3,5) 77.1589 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -163.108 -DE/DX = 0.0 ! ! D14 D(1,2,6,25) -43.3743 -DE/DX = 0.0 ! ! D15 D(1,2,6,26) 71.1266 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) 76.2804 -DE/DX = 0.0 ! ! D17 D(3,2,6,25) -163.9859 -DE/DX = 0.0 ! ! D18 D(3,2,6,26) -49.485 -DE/DX = 0.0 ! ! D19 D(23,2,6,7) -39.3134 -DE/DX = 0.0 ! ! D20 D(23,2,6,25) 80.4203 -DE/DX = 0.0 ! ! D21 D(23,2,6,26) -165.0789 -DE/DX = 0.0 ! ! D22 D(2,3,5,24) -177.3474 -DE/DX = 0.0 ! ! D23 D(4,3,5,24) 0.0023 -DE/DX = 0.0 ! ! D24 D(2,6,7,8) 163.904 -DE/DX = 0.0 ! ! D25 D(2,6,7,27) 46.4238 -DE/DX = 0.0 ! ! D26 D(2,6,7,28) -71.4167 -DE/DX = 0.0 ! ! D27 D(25,6,7,8) 44.3777 -DE/DX = 0.0 ! ! D28 D(25,6,7,27) -73.1025 -DE/DX = 0.0 ! ! D29 D(25,6,7,28) 169.057 -DE/DX = 0.0 ! ! D30 D(26,6,7,8) -71.1563 -DE/DX = 0.0 ! ! D31 D(26,6,7,27) 171.3635 -DE/DX = 0.0 ! ! D32 D(26,6,7,28) 53.523 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -40.2218 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) 140.4128 -DE/DX = 0.0 ! ! D35 D(27,7,8,9) 78.965 -DE/DX = 0.0 ! ! D36 D(27,7,8,10) -100.4004 -DE/DX = 0.0 ! ! D37 D(28,7,8,9) -165.1971 -DE/DX = 0.0 ! ! D38 D(28,7,8,10) 15.4375 -DE/DX = 0.0 ! ! D39 D(7,8,10,11) 172.6704 -DE/DX = 0.0 ! ! D40 D(7,8,10,29) 5.311 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -6.7019 -DE/DX = 0.0 ! ! D42 D(9,8,10,29) -174.0612 -DE/DX = 0.0 ! ! D43 D(8,10,11,12) -160.827 -DE/DX = 0.0 ! ! D44 D(8,10,11,14) 76.8117 -DE/DX = 0.0 ! ! D45 D(8,10,11,30) -41.8387 -DE/DX = 0.0 ! ! D46 D(29,10,11,12) 7.3848 -DE/DX = 0.0 ! ! D47 D(29,10,11,14) -114.9765 -DE/DX = 0.0 ! ! D48 D(29,10,11,30) 126.3731 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) -8.0592 -DE/DX = 0.0 ! ! D50 D(10,11,12,16) 171.655 -DE/DX = 0.0 ! ! D51 D(14,11,12,13) 113.0363 -DE/DX = 0.0 ! ! D52 D(14,11,12,16) -67.2496 -DE/DX = 0.0 ! ! D53 D(30,11,12,13) -126.3015 -DE/DX = 0.0 ! ! D54 D(30,11,12,16) 53.4126 -DE/DX = 0.0 ! ! D55 D(10,11,14,15) -162.3677 -DE/DX = 0.0 ! ! D56 D(10,11,14,31) -41.5026 -DE/DX = 0.0 ! ! D57 D(10,11,14,32) 77.611 -DE/DX = 0.0 ! ! D58 D(12,11,14,15) 78.6632 -DE/DX = 0.0 ! ! D59 D(12,11,14,31) -160.4716 -DE/DX = 0.0 ! ! D60 D(12,11,14,32) -41.358 -DE/DX = 0.0 ! ! D61 D(30,11,14,15) -43.1691 -DE/DX = 0.0 ! ! D62 D(30,11,14,31) 77.6961 -DE/DX = 0.0 ! ! D63 D(30,11,14,32) -163.1903 -DE/DX = 0.0 ! ! D64 D(11,12,16,17) 168.9528 -DE/DX = 0.0 ! ! D65 D(11,12,16,33) 11.1326 -DE/DX = 0.0 ! ! D66 D(13,12,16,17) -11.3398 -DE/DX = 0.0 ! ! D67 D(13,12,16,33) -169.16 -DE/DX = 0.0 ! ! D68 D(11,14,15,37) 73.901 -DE/DX = 0.0 ! ! D69 D(31,14,15,37) -46.9825 -DE/DX = 0.0 ! ! D70 D(32,14,15,37) -163.4627 -DE/DX = 0.0 ! ! D71 D(12,16,17,18) -91.6483 -DE/DX = 0.0 ! ! D72 D(12,16,17,34) 146.0136 -DE/DX = 0.0 ! ! D73 D(12,16,17,35) 28.4595 -DE/DX = 0.0 ! ! D74 D(33,16,17,18) 65.9345 -DE/DX = 0.0 ! ! D75 D(33,16,17,34) -56.4037 -DE/DX = 0.0 ! ! D76 D(33,16,17,35) -173.9577 -DE/DX = 0.0 ! ! D77 D(16,17,18,19) -170.4641 -DE/DX = 0.0 ! ! D78 D(16,17,18,20) 10.0172 -DE/DX = 0.0 ! ! D79 D(34,17,18,19) -46.3339 -DE/DX = 0.0 ! ! D80 D(34,17,18,20) 134.1475 -DE/DX = 0.0 ! ! D81 D(35,17,18,19) 69.0317 -DE/DX = 0.0 ! ! D82 D(35,17,18,20) -110.487 -DE/DX = 0.0 ! ! D83 D(17,18,20,36) 179.0999 -DE/DX = 0.0 ! ! D84 D(19,18,20,36) -0.4181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460235 0.000000 3 C 2.403364 1.526077 0.000000 4 O 2.706906 2.427893 1.211579 0.000000 5 O 3.608359 2.409540 1.354974 2.245851 0.000000 6 C 2.449210 1.542536 2.589875 3.657771 2.871144 7 C 3.833591 2.605886 3.328383 4.532328 3.004785 8 C 4.911098 3.919350 4.762007 5.944566 4.415307 9 O 5.010599 4.316973 5.418446 6.542910 5.324413 10 N 6.103157 4.998224 5.566951 6.753808 4.919086 11 C 7.328775 6.327778 6.982225 8.162855 6.358449 12 C 8.499110 7.356785 7.803201 8.977944 6.962041 13 O 8.471404 7.213558 7.440123 8.581943 6.441886 14 C 7.609363 6.809240 7.461881 8.571938 6.942086 15 S 9.088699 8.410072 9.192389 10.298314 8.745776 16 N 9.717549 8.623870 9.137831 10.317828 8.320208 17 C 10.938839 9.776252 10.148877 11.306982 9.209129 18 C 11.633538 10.517548 10.788002 11.899213 9.817124 19 O 12.773679 11.631247 11.832351 12.924414 10.806956 20 O 10.979718 9.957811 10.232501 11.312287 9.329624 21 H 1.017510 2.041079 2.435933 2.279854 3.777449 22 H 1.016725 2.044818 3.273441 3.630476 4.407219 23 H 2.159694 1.110383 2.095208 2.950562 2.750152 24 H 4.263216 3.229708 1.873479 2.264705 0.976348 25 H 2.529746 2.137520 3.477638 4.431422 3.934579 26 H 2.780701 2.165605 2.761358 3.697941 2.963456 27 H 4.018607 2.761326 3.589212 4.762056 3.343976 28 H 4.330172 2.976360 3.174766 4.361145 2.425140 29 H 6.365431 5.122706 5.436754 6.606681 4.574534 30 H 7.460135 6.527352 7.369297 8.563877 6.871829 31 H 6.783560 6.128576 6.871572 7.940309 6.520877 32 H 7.999348 7.159717 7.610775 8.676200 6.973936 33 H 9.847038 8.862361 9.499721 10.680688 8.791877 34 H 11.720362 10.568725 11.017656 12.193422 10.108462 35 H 10.816765 9.568135 9.820511 10.959816 8.792924 36 H 11.652971 10.660050 10.865102 11.904680 9.946826 37 H 8.613282 8.051676 9.024733 10.129309 8.744696 6 7 8 9 10 6 C 0.000000 7 C 1.533911 0.000000 8 C 2.526606 1.526414 0.000000 9 O 2.900760 2.424045 1.230138 0.000000 10 N 3.659639 2.444432 1.363102 2.266703 0.000000 11 C 4.914339 3.808237 2.453434 2.778430 1.447571 12 C 6.055842 4.770109 3.680146 4.234754 2.398017 13 O 6.060871 4.692048 3.949690 4.785676 2.619771 14 C 5.291167 4.551187 3.161721 3.167485 2.464297 15 S 6.877519 6.200576 4.713720 4.375612 4.125138 16 N 7.285071 6.032831 4.826232 5.157144 3.642590 17 C 8.495366 7.186814 6.107172 6.548972 4.839048 18 C 9.190042 7.996812 6.913381 7.354177 5.611633 19 O 10.333695 9.121474 8.087612 8.556903 6.768584 20 O 8.570773 7.533535 6.407052 6.790003 5.162739 21 H 3.326092 4.618791 5.815850 5.992118 6.958761 22 H 2.788304 4.081959 5.000935 4.894984 6.290860 23 H 2.156088 2.691880 4.053701 4.471903 5.121884 24 H 3.806142 3.945578 5.314539 6.259971 5.697964 25 H 1.095094 2.134996 2.613160 2.490797 3.924724 26 H 1.096029 2.178555 2.875112 3.257014 3.804322 27 H 2.164356 1.100348 2.120816 2.836164 2.996506 28 H 2.186582 1.093006 2.173373 3.291300 2.531420 29 H 3.960203 2.614548 2.088976 3.182795 1.014595 30 H 5.145363 4.066614 2.641039 2.600109 2.082083 31 H 4.587427 4.124526 2.781319 2.564719 2.558497 32 H 5.680315 4.956762 3.756500 3.997239 2.874430 33 H 7.450979 6.319065 4.963890 5.055993 3.934475 34 H 9.294080 7.963688 6.841832 7.179223 5.647552 35 H 8.395540 7.008721 6.120033 6.737485 4.816180 36 H 9.277928 8.307595 7.218241 7.601012 5.991489 37 H 6.548881 5.985555 4.472061 3.816873 4.236619 11 12 13 14 15 11 C 0.000000 12 C 1.540499 0.000000 13 O 2.416986 1.228384 0.000000 14 C 1.553132 2.570306 3.465306 0.000000 15 S 2.871844 3.524899 4.656733 1.844497 0.000000 16 N 2.456047 1.361374 2.280176 3.097316 3.299627 17 C 3.809138 2.441218 2.793748 4.354080 4.431364 18 C 4.588653 3.351824 3.609717 4.679711 4.618924 19 O 5.786564 4.495231 4.605680 5.868153 5.713967 20 O 4.150387 3.244844 3.637143 3.841679 3.825187 21 H 8.236047 9.342052 9.228241 8.551933 10.070778 22 H 7.421803 8.666978 8.747034 7.732740 9.083980 23 H 6.443466 7.394485 7.222586 7.144734 8.705633 24 H 7.121515 7.606036 6.976890 7.676515 9.504201 25 H 4.973879 6.282632 6.486566 5.256063 6.645667 26 H 5.000576 6.135866 6.134428 5.097344 6.723376 27 H 4.258794 5.117551 5.016969 5.236744 6.768469 28 H 3.978924 4.651793 4.309988 4.752044 6.518575 29 H 2.090283 2.390675 2.106652 3.152992 4.835816 30 H 1.097022 2.177780 3.158183 2.162546 2.916769 31 H 2.156500 3.467469 4.244928 1.089842 2.415630 32 H 2.192718 2.695920 3.343765 1.093384 2.387768 33 H 2.544973 2.036930 3.153373 2.824204 2.506154 34 H 4.538574 3.285735 3.724062 5.112992 4.891776 35 H 4.065206 2.541238 2.398015 4.845394 5.255204 36 H 5.038364 4.185836 4.479324 4.566081 4.460904 37 H 3.124551 4.130235 5.297483 2.402122 1.350730 16 17 18 19 20 16 N 0.000000 17 C 1.445719 0.000000 18 C 2.518836 1.526287 0.000000 19 O 3.641612 2.412015 1.208591 0.000000 20 O 2.699821 2.405924 1.353251 2.257272 0.000000 21 H 10.591583 11.772912 12.465256 13.585200 11.827688 22 H 9.819745 11.099115 11.872079 13.036817 11.249648 23 H 8.638092 9.771670 10.648807 11.752317 10.218139 24 H 8.966969 9.759663 10.296043 11.228171 9.816807 25 H 7.402750 8.708977 9.445058 10.623911 8.806001 26 H 7.365956 8.542026 9.062880 10.191276 8.313652 27 H 6.322438 7.455971 8.429568 9.536742 8.116593 28 H 5.991137 6.991553 7.719996 8.784833 7.283642 29 H 3.746330 4.716334 5.472008 6.556229 5.131855 30 H 2.708718 4.135884 5.108670 6.289543 4.814582 31 H 4.130414 5.423354 5.755325 6.937361 4.860259 32 H 3.241833 4.239627 4.256051 5.388547 3.235273 33 H 1.016075 2.124643 2.899477 4.009057 2.850948 34 H 2.098410 1.094041 2.125224 2.641754 3.183033 35 H 2.063712 1.093699 2.124111 2.770227 3.037266 36 H 3.669842 3.229078 1.874478 2.290164 0.976145 37 H 4.020380 5.304120 5.752193 6.864303 5.092555 21 22 23 24 25 21 H 0.000000 22 H 1.649428 0.000000 23 H 2.554499 2.367546 0.000000 24 H 4.244948 5.131808 3.561348 0.000000 25 H 3.527980 2.484457 2.585565 4.866869 0.000000 26 H 3.601653 3.316814 3.052604 3.770665 1.751801 27 H 4.725085 4.102422 2.386976 4.271214 2.549308 28 H 4.977527 4.773765 3.115141 3.254085 3.055394 29 H 7.129660 6.664586 5.202306 5.248906 4.454476 30 H 8.395405 7.404586 6.523964 7.703301 5.009678 31 H 7.746048 6.885549 6.558748 7.294866 4.446539 32 H 8.893792 8.247343 7.578527 7.604646 5.811216 33 H 10.767952 9.881960 8.918829 9.492771 7.432242 34 H 12.569011 11.812539 10.495190 10.687265 9.434671 35 H 11.592161 11.029503 9.508142 9.278854 8.723243 36 H 12.486449 11.965073 10.980169 10.379182 9.538389 37 H 9.621279 8.467406 8.285398 9.584240 6.120790 26 27 28 29 30 26 H 0.000000 27 H 3.076503 0.000000 28 H 2.499669 1.759806 0.000000 29 H 4.085220 3.108525 2.281521 0.000000 30 H 5.402744 4.303464 4.463382 2.836715 0.000000 31 H 4.327875 4.895802 4.474532 3.389685 2.585648 32 H 5.325952 5.746697 4.936191 3.278049 3.062322 33 H 7.508661 6.641617 6.422110 4.270266 2.575452 34 H 9.412162 8.135360 7.844351 5.592306 4.638837 35 H 8.481970 7.217269 6.686241 4.477368 4.478042 36 H 8.935814 8.947682 8.010454 5.931597 5.736593 37 H 6.529648 6.439323 6.517093 5.115709 2.748075 31 32 33 34 35 31 H 0.000000 32 H 1.775682 0.000000 33 H 3.837121 3.140714 0.000000 34 H 6.172424 5.130453 2.487006 0.000000 35 H 5.863249 4.674036 2.976388 1.766057 0.000000 36 H 5.518693 3.836242 3.769811 3.904239 3.790928 37 H 2.530690 3.296187 3.207521 5.645587 6.076567 36 37 36 H 0.000000 37 H 5.782662 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.082266 1.119661 0.147814 2 6 0 -5.107701 0.112896 -0.263201 3 6 0 -5.489698 -1.192487 0.428873 4 8 0 -6.589456 -1.438244 0.873915 5 8 0 -4.485147 -2.101428 0.454490 6 6 0 -3.685669 0.625472 0.044222 7 6 0 -2.543546 -0.104798 -0.673511 8 6 0 -1.249786 0.703591 -0.622192 9 8 0 -1.221762 1.925115 -0.764789 10 7 0 -0.113745 -0.021960 -0.419622 11 6 0 1.197887 0.584715 -0.503445 12 6 0 2.204349 -0.563224 -0.709378 13 8 0 1.854853 -1.737975 -0.627268 14 6 0 1.495360 1.408664 0.779066 15 16 0 2.867103 2.631905 0.623596 16 7 0 3.480545 -0.180616 -0.989151 17 6 0 4.562196 -1.139657 -0.969815 18 6 0 5.297667 -1.286901 0.359454 19 8 0 6.320215 -1.918546 0.486386 20 8 0 4.683730 -0.647805 1.382159 21 1 0 -7.007333 0.699027 0.199241 22 1 0 -6.110997 1.874085 -0.533176 23 1 0 -5.150051 -0.131381 -1.345553 24 1 0 -4.858284 -2.898354 0.877493 25 1 0 -3.649071 1.675390 -0.264912 26 1 0 -3.528610 0.621115 1.128931 27 1 0 -2.797287 -0.223164 -1.737640 28 1 0 -2.394414 -1.110506 -0.272295 29 1 0 -0.117099 -1.036090 -0.389058 30 1 0 1.222089 1.267789 -1.361513 31 1 0 0.589427 1.950093 1.050908 32 1 0 1.774403 0.749635 1.605688 33 1 0 3.706949 0.802660 -0.869497 34 1 0 5.310442 -0.893043 -1.728916 35 1 0 4.146924 -2.120138 -1.219582 36 1 0 5.227939 -0.821067 2.173787 37 1 0 2.183775 3.525310 -0.124309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6203133 0.0992407 0.0904509 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.89195 -19.21483 -19.20798 -19.15245 -19.14893 Alpha occ. eigenvalues -- -19.13836 -19.11520 -14.37834 -14.36263 -14.31490 Alpha occ. eigenvalues -- -10.33666 -10.32774 -10.30824 -10.28921 -10.25225 Alpha occ. eigenvalues -- -10.25116 -10.23685 -10.23516 -10.19595 -10.19004 Alpha occ. eigenvalues -- -7.95546 -5.92026 -5.91666 -5.91011 -1.12133 Alpha occ. eigenvalues -- -1.11599 -1.05833 -1.03368 -1.03054 -1.02458 Alpha occ. eigenvalues -- -0.94460 -0.92869 -0.89275 -0.81645 -0.78721 Alpha occ. eigenvalues -- -0.76611 -0.73376 -0.70739 -0.65268 -0.64579 Alpha occ. eigenvalues -- -0.62852 -0.60504 -0.58885 -0.58524 -0.55541 Alpha occ. eigenvalues -- -0.52406 -0.51156 -0.50051 -0.49509 -0.49311 Alpha occ. eigenvalues -- -0.48210 -0.47754 -0.47113 -0.46729 -0.46095 Alpha occ. eigenvalues -- -0.45336 -0.44513 -0.43485 -0.43217 -0.42073 Alpha occ. eigenvalues -- -0.41492 -0.41076 -0.40519 -0.40337 -0.39134 Alpha occ. eigenvalues -- -0.38879 -0.37322 -0.36429 -0.35618 -0.34631 Alpha occ. eigenvalues -- -0.33860 -0.33153 -0.32730 -0.30823 -0.28490 Alpha occ. eigenvalues -- -0.27958 -0.27388 -0.26210 -0.25317 -0.25272 Alpha occ. eigenvalues -- -0.23912 Alpha virt. eigenvalues -- -0.00473 -0.00146 0.00137 0.01476 0.02754 Alpha virt. eigenvalues -- 0.05287 0.06212 0.06551 0.09105 0.09550 Alpha virt. eigenvalues -- 0.09892 0.11640 0.11996 0.12603 0.13414 Alpha virt. eigenvalues -- 0.14200 0.14784 0.15304 0.15808 0.16518 Alpha virt. eigenvalues -- 0.17257 0.17851 0.19511 0.20591 0.21612 Alpha virt. eigenvalues -- 0.22154 0.22859 0.23932 0.24105 0.25680 Alpha virt. eigenvalues -- 0.28001 0.28756 0.29257 0.31662 0.31928 Alpha virt. eigenvalues -- 0.33459 0.35184 0.35839 0.36251 0.36989 Alpha virt. eigenvalues -- 0.37901 0.39983 0.42219 0.47537 0.48773 Alpha virt. eigenvalues -- 0.50541 0.51699 0.51920 0.52364 0.53082 Alpha virt. eigenvalues -- 0.53109 0.53731 0.54421 0.56892 0.57526 Alpha virt. eigenvalues -- 0.58723 0.58772 0.59706 0.62569 0.63108 Alpha virt. eigenvalues -- 0.63257 0.64390 0.65194 0.65784 0.66804 Alpha virt. eigenvalues -- 0.67272 0.67914 0.69046 0.70860 0.71188 Alpha virt. eigenvalues -- 0.71615 0.73052 0.74123 0.74744 0.75821 Alpha virt. eigenvalues -- 0.76400 0.76995 0.78003 0.78867 0.80263 Alpha virt. eigenvalues -- 0.81170 0.81400 0.82598 0.83499 0.83964 Alpha virt. eigenvalues -- 0.84435 0.85094 0.85507 0.86167 0.86757 Alpha virt. eigenvalues -- 0.87101 0.88083 0.89053 0.89519 0.89805 Alpha virt. eigenvalues -- 0.90189 0.90933 0.92079 0.92658 0.93299 Alpha virt. eigenvalues -- 0.93871 0.94298 0.95489 0.95833 0.97116 Alpha virt. eigenvalues -- 0.97800 0.99278 1.00195 1.02101 1.02456 Alpha virt. eigenvalues -- 1.04563 1.06014 1.06528 1.07108 1.08697 Alpha virt. eigenvalues -- 1.10189 1.11549 1.12291 1.12478 1.13155 Alpha virt. eigenvalues -- 1.15157 1.17313 1.17545 1.20817 1.23069 Alpha virt. eigenvalues -- 1.27374 1.28596 1.30028 1.30728 1.35020 Alpha virt. eigenvalues -- 1.36590 1.37901 1.38084 1.38928 1.39400 Alpha virt. eigenvalues -- 1.40307 1.42054 1.45934 1.47386 1.48162 Alpha virt. eigenvalues -- 1.48930 1.52014 1.54827 1.58191 1.59451 Alpha virt. eigenvalues -- 1.62643 1.64418 1.65249 1.66634 1.67802 Alpha virt. eigenvalues -- 1.69558 1.72043 1.72467 1.73811 1.74776 Alpha virt. eigenvalues -- 1.75541 1.75728 1.78106 1.78656 1.79445 Alpha virt. eigenvalues -- 1.79980 1.80386 1.81032 1.81228 1.82704 Alpha virt. eigenvalues -- 1.83602 1.83956 1.85681 1.86990 1.87956 Alpha virt. eigenvalues -- 1.88846 1.90972 1.91714 1.92737 1.94692 Alpha virt. eigenvalues -- 1.95038 1.96294 1.96659 1.98280 1.99830 Alpha virt. eigenvalues -- 2.00605 2.01306 2.03345 2.04201 2.04435 Alpha virt. eigenvalues -- 2.06280 2.08470 2.09403 2.10044 2.14005 Alpha virt. eigenvalues -- 2.14762 2.19873 2.20807 2.24535 2.26174 Alpha virt. eigenvalues -- 2.31140 2.31872 2.32691 2.33644 2.34693 Alpha virt. eigenvalues -- 2.35746 2.37077 2.38233 2.39312 2.39963 Alpha virt. eigenvalues -- 2.44127 2.44833 2.46355 2.48161 2.49747 Alpha virt. eigenvalues -- 2.50986 2.53753 2.56843 2.57308 2.61447 Alpha virt. eigenvalues -- 2.63214 2.63708 2.66402 2.67828 2.69320 Alpha virt. eigenvalues -- 2.70427 2.72533 2.73816 2.77578 2.80579 Alpha virt. eigenvalues -- 2.82102 2.88008 2.89407 2.93030 2.95976 Alpha virt. eigenvalues -- 2.98093 2.98589 3.00524 3.08533 3.10315 Alpha virt. eigenvalues -- 3.12339 3.18793 3.77035 3.78219 3.87787 Alpha virt. eigenvalues -- 3.88353 4.00848 4.03527 4.07345 4.10793 Alpha virt. eigenvalues -- 4.11934 4.14122 4.17145 4.23708 4.26287 Alpha virt. eigenvalues -- 4.28773 4.41605 4.46026 4.51620 4.54572 Alpha virt. eigenvalues -- 4.59795 4.62590 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.726077 2 C -0.061695 3 C 0.593764 4 O -0.465651 5 O -0.566147 6 C -0.247369 7 C -0.377539 8 C 0.618634 9 O -0.539896 10 N -0.620888 11 C -0.027586 12 C 0.601171 13 O -0.525851 14 C -0.427451 15 S -0.103485 16 N -0.589363 17 C -0.238689 18 C 0.582835 19 O -0.449977 20 O -0.558099 21 H 0.320893 22 H 0.301048 23 H 0.143958 24 H 0.412732 25 H 0.176098 26 H 0.155613 27 H 0.163556 28 H 0.168736 29 H 0.354389 30 H 0.182473 31 H 0.225639 32 H 0.196729 33 H 0.363201 34 H 0.195846 35 H 0.229636 36 H 0.417119 37 H 0.121692 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104136 2 C 0.082263 3 C 0.593764 4 O -0.465651 5 O -0.153416 6 C 0.084342 7 C -0.045246 8 C 0.618634 9 O -0.539896 10 N -0.266499 11 C 0.154887 12 C 0.601171 13 O -0.525851 14 C -0.005082 15 S 0.018206 16 N -0.226163 17 C 0.186793 18 C 0.582835 19 O -0.449977 20 O -0.140980 21 H 0.000000 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 37 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11149.6531 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7649 Y= -0.2086 Z= -1.2875 Tot= 1.5120 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H17N3O6S1\MILO\27-Sep-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_glutathione_reduced_3353\\0,1\ N,5.0461009003,-2.5894695818,-2.4700125985\C,4.2396528738,-2.574210495 7,-1.2527633407\C,3.8316194288,-4.0162728563,-0.9648790634\O,4.4003047 624,-4.9920949067,-1.4033914767\O,2.7864807079,-4.1185950917,-0.108625 934\C,3.0691911501,-1.5852303371,-1.4298386118\C,2.3680969634,-1.14323 68402,-0.139106098\C,1.5156402255,0.1018069309,-0.3695931443\O,1.88247 89712,1.0381912238,-1.078009463\N,0.3153416187,0.1172943215,0.27623329 09\C,-0.5284853157,1.2934788519,0.2791033701\C,-1.5088456075,1.1322032 308,1.4563972009\O,-1.5746385663,0.0819241645,2.0900481813\C,-1.259729 34,1.4375105314,-1.0835247919\S,-1.9551685869,3.1111580889,-1.42621359 32\N,-2.2739057778,2.2230963549,1.7356359284\C,-3.3897277492,2.1305052 186,2.6502240945\C,-4.7425055409,1.8110097337,2.0197732384\O,-5.787025 0216,1.8656202292,2.6253209889\O,-4.6525527938,1.450842459,0.718436688 8\H,5.6472998962,-3.4103737651,-2.4715181911\H,5.634832397,-1.76138253 7,-2.5073804612\H,4.805416706,-2.2666118262,-0.3481942496\H,2.64851101 69,-5.0752237011,0.0295066755\H,3.4769614177,-0.6871326502,-1.90562742 3\H,2.3475346162,-2.0056400283,-2.1395904578\H,3.1241955342,-0.8708031 517,0.6124653153\H,1.7731583797,-1.9521473288,0.292604682\H,0.04314746 75,-0.6085877427,0.9307627415\H,0.0971622673,2.1824459709,0.4266144471 \H,-0.5499383926,1.1983019933,-1.8751889364\H,-2.1034181198,0.74471364 41,-1.1444330303\H,-2.2696121935,2.9789561348,1.0566182868\H,-3.505924 2837,3.0614848773,3.2129852619\H,-3.1715134838,1.3342818858,3.36757222 63\H,-5.5645158046,1.2583777878,0.4283693834\H,-0.7731842271,3.7118749 199,-1.6841341295\\Version=IA64L-G03RevC.02\State=1-A\HF=-1405.1344459 \RMSD=9.706e-09\RMSF=7.727e-06\Dipole=0.017602,0.3408156,0.4872596\PG= C01 [X(C10H17N3O6S1)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 1 hours 19 minutes 18.8 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:08:50 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26835.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2964. 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 27-Sep-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 ------------------------------------------------- -------------------------- L_glutathione_reduced_3353 -------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,5.0461009003,-2.5894695818,-2.4700125985 C,0,4.2396528738,-2.5742104957,-1.2527633407 C,0,3.8316194288,-4.0162728563,-0.9648790634 O,0,4.4003047624,-4.9920949067,-1.4033914767 O,0,2.7864807079,-4.1185950917,-0.108625934 C,0,3.0691911501,-1.5852303371,-1.4298386118 C,0,2.3680969634,-1.1432368402,-0.139106098 C,0,1.5156402255,0.1018069309,-0.3695931443 O,0,1.8824789712,1.0381912238,-1.078009463 N,0,0.3153416187,0.1172943215,0.2762332909 C,0,-0.5284853157,1.2934788519,0.2791033701 C,0,-1.5088456075,1.1322032308,1.4563972009 O,0,-1.5746385663,0.0819241645,2.0900481813 C,0,-1.25972934,1.4375105314,-1.0835247919 S,0,-1.9551685869,3.1111580889,-1.4262135932 N,0,-2.2739057778,2.2230963549,1.7356359284 C,0,-3.3897277492,2.1305052186,2.6502240945 C,0,-4.7425055409,1.8110097337,2.0197732384 O,0,-5.7870250216,1.8656202292,2.6253209889 O,0,-4.6525527938,1.450842459,0.7184366888 H,0,5.6472998962,-3.4103737651,-2.4715181911 H,0,5.634832397,-1.761382537,-2.5073804612 H,0,4.805416706,-2.2666118262,-0.3481942496 H,0,2.6485110169,-5.0752237011,0.0295066755 H,0,3.4769614177,-0.6871326502,-1.905627423 H,0,2.3475346162,-2.0056400283,-2.1395904578 H,0,3.1241955342,-0.8708031517,0.6124653153 H,0,1.7731583797,-1.9521473288,0.292604682 H,0,0.0431474675,-0.6085877427,0.9307627415 H,0,0.0971622673,2.1824459709,0.4266144471 H,0,-0.5499383926,1.1983019933,-1.8751889364 H,0,-2.1034181198,0.7447136441,-1.1444330303 H,0,-2.2696121935,2.9789561348,1.0566182868 H,0,-3.5059242837,3.0614848773,3.2129852619 H,0,-3.1715134838,1.3342818858,3.3675722263 H,0,-5.5645158046,1.2583777878,0.4283693834 H,0,-0.7731842271,3.7118749199,-1.6841341295 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460235 0.000000 3 C 2.403364 1.526077 0.000000 4 O 2.706906 2.427893 1.211579 0.000000 5 O 3.608359 2.409540 1.354974 2.245851 0.000000 6 C 2.449210 1.542536 2.589875 3.657771 2.871144 7 C 3.833591 2.605886 3.328383 4.532328 3.004785 8 C 4.911098 3.919350 4.762007 5.944566 4.415307 9 O 5.010599 4.316973 5.418446 6.542910 5.324413 10 N 6.103157 4.998224 5.566951 6.753808 4.919086 11 C 7.328775 6.327778 6.982225 8.162855 6.358449 12 C 8.499110 7.356785 7.803201 8.977944 6.962041 13 O 8.471404 7.213558 7.440123 8.581943 6.441886 14 C 7.609363 6.809240 7.461881 8.571938 6.942086 15 S 9.088699 8.410072 9.192389 10.298314 8.745776 16 N 9.717549 8.623870 9.137831 10.317828 8.320208 17 C 10.938839 9.776252 10.148877 11.306982 9.209129 18 C 11.633538 10.517548 10.788002 11.899213 9.817124 19 O 12.773679 11.631247 11.832351 12.924414 10.806956 20 O 10.979718 9.957811 10.232501 11.312287 9.329624 21 H 1.017510 2.041079 2.435933 2.279854 3.777449 22 H 1.016725 2.044818 3.273441 3.630476 4.407219 23 H 2.159694 1.110383 2.095208 2.950562 2.750152 24 H 4.263216 3.229708 1.873479 2.264705 0.976348 25 H 2.529746 2.137520 3.477638 4.431422 3.934579 26 H 2.780701 2.165605 2.761358 3.697941 2.963456 27 H 4.018607 2.761326 3.589212 4.762056 3.343976 28 H 4.330172 2.976360 3.174766 4.361145 2.425140 29 H 6.365431 5.122706 5.436754 6.606681 4.574534 30 H 7.460135 6.527352 7.369297 8.563877 6.871829 31 H 6.783560 6.128576 6.871572 7.940309 6.520877 32 H 7.999348 7.159717 7.610775 8.676200 6.973936 33 H 9.847038 8.862361 9.499721 10.680688 8.791877 34 H 11.720362 10.568725 11.017656 12.193422 10.108462 35 H 10.816765 9.568135 9.820511 10.959816 8.792924 36 H 11.652971 10.660050 10.865102 11.904680 9.946826 37 H 8.613282 8.051676 9.024733 10.129309 8.744696 6 7 8 9 10 6 C 0.000000 7 C 1.533911 0.000000 8 C 2.526606 1.526414 0.000000 9 O 2.900760 2.424045 1.230138 0.000000 10 N 3.659639 2.444432 1.363102 2.266703 0.000000 11 C 4.914339 3.808237 2.453434 2.778430 1.447571 12 C 6.055842 4.770109 3.680146 4.234754 2.398017 13 O 6.060871 4.692048 3.949690 4.785676 2.619771 14 C 5.291167 4.551187 3.161721 3.167485 2.464297 15 S 6.877519 6.200576 4.713720 4.375612 4.125138 16 N 7.285071 6.032831 4.826232 5.157144 3.642590 17 C 8.495366 7.186814 6.107172 6.548972 4.839048 18 C 9.190042 7.996812 6.913381 7.354177 5.611633 19 O 10.333695 9.121474 8.087612 8.556903 6.768584 20 O 8.570773 7.533535 6.407052 6.790003 5.162739 21 H 3.326092 4.618791 5.815850 5.992118 6.958761 22 H 2.788304 4.081959 5.000935 4.894984 6.290860 23 H 2.156088 2.691880 4.053701 4.471903 5.121884 24 H 3.806142 3.945578 5.314539 6.259971 5.697964 25 H 1.095094 2.134996 2.613160 2.490797 3.924724 26 H 1.096029 2.178555 2.875112 3.257014 3.804322 27 H 2.164356 1.100348 2.120816 2.836164 2.996506 28 H 2.186582 1.093006 2.173373 3.291300 2.531420 29 H 3.960203 2.614548 2.088976 3.182795 1.014595 30 H 5.145363 4.066614 2.641039 2.600109 2.082083 31 H 4.587427 4.124526 2.781319 2.564719 2.558497 32 H 5.680315 4.956762 3.756500 3.997239 2.874430 33 H 7.450979 6.319065 4.963890 5.055993 3.934475 34 H 9.294080 7.963688 6.841832 7.179223 5.647552 35 H 8.395540 7.008721 6.120033 6.737485 4.816180 36 H 9.277928 8.307595 7.218241 7.601012 5.991489 37 H 6.548881 5.985555 4.472061 3.816873 4.236619 11 12 13 14 15 11 C 0.000000 12 C 1.540499 0.000000 13 O 2.416986 1.228384 0.000000 14 C 1.553132 2.570306 3.465306 0.000000 15 S 2.871844 3.524899 4.656733 1.844497 0.000000 16 N 2.456047 1.361374 2.280176 3.097316 3.299627 17 C 3.809138 2.441218 2.793748 4.354080 4.431364 18 C 4.588653 3.351824 3.609717 4.679711 4.618924 19 O 5.786564 4.495231 4.605680 5.868153 5.713967 20 O 4.150387 3.244844 3.637143 3.841679 3.825187 21 H 8.236047 9.342052 9.228241 8.551933 10.070778 22 H 7.421803 8.666978 8.747034 7.732740 9.083980 23 H 6.443466 7.394485 7.222586 7.144734 8.705633 24 H 7.121515 7.606036 6.976890 7.676515 9.504201 25 H 4.973879 6.282632 6.486566 5.256063 6.645667 26 H 5.000576 6.135866 6.134428 5.097344 6.723376 27 H 4.258794 5.117551 5.016969 5.236744 6.768469 28 H 3.978924 4.651793 4.309988 4.752044 6.518575 29 H 2.090283 2.390675 2.106652 3.152992 4.835816 30 H 1.097022 2.177780 3.158183 2.162546 2.916769 31 H 2.156500 3.467469 4.244928 1.089842 2.415630 32 H 2.192718 2.695920 3.343765 1.093384 2.387768 33 H 2.544973 2.036930 3.153373 2.824204 2.506154 34 H 4.538574 3.285735 3.724062 5.112992 4.891776 35 H 4.065206 2.541238 2.398015 4.845394 5.255204 36 H 5.038364 4.185836 4.479324 4.566081 4.460904 37 H 3.124551 4.130235 5.297483 2.402122 1.350730 16 17 18 19 20 16 N 0.000000 17 C 1.445719 0.000000 18 C 2.518836 1.526287 0.000000 19 O 3.641612 2.412015 1.208591 0.000000 20 O 2.699821 2.405924 1.353251 2.257272 0.000000 21 H 10.591583 11.772912 12.465256 13.585200 11.827688 22 H 9.819745 11.099115 11.872079 13.036817 11.249648 23 H 8.638092 9.771670 10.648807 11.752317 10.218139 24 H 8.966969 9.759663 10.296043 11.228171 9.816807 25 H 7.402750 8.708977 9.445058 10.623911 8.806001 26 H 7.365956 8.542026 9.062880 10.191276 8.313652 27 H 6.322438 7.455971 8.429568 9.536742 8.116593 28 H 5.991137 6.991553 7.719996 8.784833 7.283642 29 H 3.746330 4.716334 5.472008 6.556229 5.131855 30 H 2.708718 4.135884 5.108670 6.289543 4.814582 31 H 4.130414 5.423354 5.755325 6.937361 4.860259 32 H 3.241833 4.239627 4.256051 5.388547 3.235273 33 H 1.016075 2.124643 2.899477 4.009057 2.850948 34 H 2.098410 1.094041 2.125224 2.641754 3.183033 35 H 2.063712 1.093699 2.124111 2.770227 3.037266 36 H 3.669842 3.229078 1.874478 2.290164 0.976145 37 H 4.020380 5.304120 5.752193 6.864303 5.092555 21 22 23 24 25 21 H 0.000000 22 H 1.649428 0.000000 23 H 2.554499 2.367546 0.000000 24 H 4.244948 5.131808 3.561348 0.000000 25 H 3.527980 2.484457 2.585565 4.866869 0.000000 26 H 3.601653 3.316814 3.052604 3.770665 1.751801 27 H 4.725085 4.102422 2.386976 4.271214 2.549308 28 H 4.977527 4.773765 3.115141 3.254085 3.055394 29 H 7.129660 6.664586 5.202306 5.248906 4.454476 30 H 8.395405 7.404586 6.523964 7.703301 5.009678 31 H 7.746048 6.885549 6.558748 7.294866 4.446539 32 H 8.893792 8.247343 7.578527 7.604646 5.811216 33 H 10.767952 9.881960 8.918829 9.492771 7.432242 34 H 12.569011 11.812539 10.495190 10.687265 9.434671 35 H 11.592161 11.029503 9.508142 9.278854 8.723243 36 H 12.486449 11.965073 10.980169 10.379182 9.538389 37 H 9.621279 8.467406 8.285398 9.584240 6.120790 26 27 28 29 30 26 H 0.000000 27 H 3.076503 0.000000 28 H 2.499669 1.759806 0.000000 29 H 4.085220 3.108525 2.281521 0.000000 30 H 5.402744 4.303464 4.463382 2.836715 0.000000 31 H 4.327875 4.895802 4.474532 3.389685 2.585648 32 H 5.325952 5.746697 4.936191 3.278049 3.062322 33 H 7.508661 6.641617 6.422110 4.270266 2.575452 34 H 9.412162 8.135360 7.844351 5.592306 4.638837 35 H 8.481970 7.217269 6.686241 4.477368 4.478042 36 H 8.935814 8.947682 8.010454 5.931597 5.736593 37 H 6.529648 6.439323 6.517093 5.115709 2.748075 31 32 33 34 35 31 H 0.000000 32 H 1.775682 0.000000 33 H 3.837121 3.140714 0.000000 34 H 6.172424 5.130453 2.487006 0.000000 35 H 5.863249 4.674036 2.976388 1.766057 0.000000 36 H 5.518693 3.836242 3.769811 3.904239 3.790928 37 H 2.530690 3.296187 3.207521 5.645587 6.076567 36 37 36 H 0.000000 37 H 5.782662 0.000000 Framework group C1[X(C10H17N3O6S)] Deg. of freedom 105 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.082266 1.119661 0.147814 2 6 0 -5.107701 0.112896 -0.263201 3 6 0 -5.489698 -1.192487 0.428873 4 8 0 -6.589456 -1.438244 0.873915 5 8 0 -4.485147 -2.101428 0.454490 6 6 0 -3.685669 0.625472 0.044222 7 6 0 -2.543546 -0.104798 -0.673511 8 6 0 -1.249786 0.703591 -0.622192 9 8 0 -1.221762 1.925115 -0.764789 10 7 0 -0.113745 -0.021960 -0.419622 11 6 0 1.197887 0.584715 -0.503445 12 6 0 2.204349 -0.563224 -0.709378 13 8 0 1.854853 -1.737975 -0.627268 14 6 0 1.495360 1.408664 0.779066 15 16 0 2.867103 2.631905 0.623596 16 7 0 3.480545 -0.180616 -0.989151 17 6 0 4.562196 -1.139657 -0.969815 18 6 0 5.297667 -1.286901 0.359454 19 8 0 6.320215 -1.918546 0.486386 20 8 0 4.683730 -0.647805 1.382159 21 1 0 -7.007333 0.699027 0.199241 22 1 0 -6.110997 1.874085 -0.533176 23 1 0 -5.150051 -0.131381 -1.345553 24 1 0 -4.858284 -2.898354 0.877493 25 1 0 -3.649071 1.675390 -0.264912 26 1 0 -3.528610 0.621115 1.128931 27 1 0 -2.797287 -0.223164 -1.737640 28 1 0 -2.394414 -1.110506 -0.272295 29 1 0 -0.117099 -1.036090 -0.389058 30 1 0 1.222089 1.267789 -1.361513 31 1 0 0.589427 1.950093 1.050908 32 1 0 1.774403 0.749635 1.605688 33 1 0 3.706949 0.802660 -0.869497 34 1 0 5.310442 -0.893043 -1.728916 35 1 0 4.146924 -2.120138 -1.219582 36 1 0 5.227939 -0.821067 2.173787 37 1 0 2.183775 3.525310 -0.124309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6203133 0.0992407 0.0904509 275 basis functions, 420 primitive gaussians, 275 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1689.9426979552 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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) 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) SCF Done: E(RPBE+HF-PBE) = -1396.57921408 A.U. after 13 cycles Convg = 0.3035D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 275 NOA= 81 NOB= 81 NVA= 194 NVB= 194 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 N Isotropic = 243.0470 Anisotropy = 37.0478 XX= 254.5711 YX= 14.7967 ZX= -17.8646 XY= -10.6376 YY= 263.8064 ZY= -11.2907 XZ= -23.0002 YZ= -1.3725 ZZ= 210.7636 Eigenvalues: 202.2835 259.1120 267.7456 2 C Isotropic = 153.4308 Anisotropy = 21.1243 XX= 160.5910 YX= -9.4741 ZX= 3.1353 XY= -7.7973 YY= 156.7373 ZY= 6.7340 XZ= 5.2524 YZ= 4.3117 ZZ= 142.9643 Eigenvalues: 138.6567 154.1221 167.5137 3 C Isotropic = 48.3631 Anisotropy = 85.9041 XX= 62.2432 YX= 59.8901 ZX= -8.5399 XY= 40.0773 YY= -11.2313 ZY= 33.6150 XZ= 2.3439 YZ= 25.3652 ZZ= 94.0774 Eigenvalues: -42.1972 81.6539 105.6325 4 O Isotropic = -53.5420 Anisotropy = 547.3226 XX= -228.1380 YX= 70.9537 ZX= 144.2386 XY= 79.0205 YY= -130.0744 ZY= 152.8154 XZ= 165.5045 YZ= 149.7589 ZZ= 197.5865 Eigenvalues: -284.4113 -187.5544 311.3398 5 O Isotropic = 164.8182 Anisotropy = 164.6750 XX= 158.5204 YX= -159.7714 ZX= 75.1717 XY= -55.3539 YY= 173.9187 ZY= 26.8208 XZ= 36.8824 YZ= 58.3865 ZZ= 162.0156 Eigenvalues: 23.0375 196.8156 274.6016 6 C Isotropic = 176.1189 Anisotropy = 32.1118 XX= 197.2774 YX= -0.4501 ZX= -2.9217 XY= 3.0087 YY= 174.7996 ZY= 7.6657 XZ= -3.2206 YZ= 8.9857 ZZ= 156.2797 Eigenvalues: 152.8383 177.9916 197.5267 7 C Isotropic = 172.4389 Anisotropy = 40.3592 XX= 195.9803 YX= 9.3441 ZX= -6.1625 XY= 10.1705 YY= 165.7857 ZY= 3.2282 XZ= -4.6026 YZ= 0.7688 ZZ= 155.5507 Eigenvalues: 153.7847 164.1869 199.3450 8 C Isotropic = 55.7443 Anisotropy = 102.4481 XX= -19.0018 YX= -0.1274 ZX= -13.1887 XY= 9.7290 YY= 64.6513 ZY= 8.8361 XZ= -18.6136 YZ= 5.0365 ZZ= 121.5833 Eigenvalues: -21.1369 64.3268 124.0430 9 O Isotropic = -43.3358 Anisotropy = 641.3182 XX= -152.5972 YX= 21.5462 ZX= -57.5766 XY= 25.8224 YY= -353.4644 ZY= 79.4512 XZ= -51.2519 YZ= 13.5442 ZZ= 376.0541 Eigenvalues: -360.0181 -154.1990 384.2096 10 N Isotropic = 165.4272 Anisotropy = 107.0892 XX= 217.4621 YX= -16.3191 ZX= 5.5311 XY= -85.1334 YY= 102.6426 ZY= 5.5076 XZ= 6.6875 YZ= 9.3605 ZZ= 176.1770 Eigenvalues: 82.5547 176.9070 236.8200 11 C Isotropic = 154.4636 Anisotropy = 21.8233 XX= 165.1699 YX= 8.5220 ZX= -1.1762 XY= 11.1421 YY= 141.3286 ZY= 6.8827 XZ= -1.4117 YZ= 10.6048 ZZ= 156.8922 Eigenvalues: 134.4388 159.9394 169.0125 12 C Isotropic = 55.4668 Anisotropy = 101.5897 XX= -8.7447 YX= 29.6603 ZX= 26.4258 XY= 23.9661 YY= 57.9579 ZY= 0.1730 XZ= 28.9674 YZ= -4.6548 ZZ= 117.1872 Eigenvalues: -23.3440 66.5510 123.1932 13 O Isotropic = -16.9815 Anisotropy = 591.5172 XX= -163.2087 YX= -80.5580 ZX= 102.1215 XY= -77.2828 YY= -241.4666 ZY= 26.5979 XZ= 123.1240 YZ= 26.5251 ZZ= 353.7308 Eigenvalues: -301.2675 -127.0403 377.3633 14 C Isotropic = 178.5285 Anisotropy = 28.5329 XX= 182.0011 YX= 19.1763 ZX= -3.6429 XY= 17.3492 YY= 169.1566 ZY= 11.3675 XZ= 0.3999 YZ= 11.4101 ZZ= 184.4277 Eigenvalues: 152.8363 185.1987 197.5504 15 S Isotropic = 658.1402 Anisotropy = 271.1160 XX= 573.2852 YX= 74.5390 ZX= -28.0711 XY= 69.9387 YY= 776.5267 ZY= -72.1584 XZ= -39.2677 YZ= -98.9397 ZZ= 624.6085 Eigenvalues: 549.3436 586.1927 838.8842 16 N Isotropic = 176.8944 Anisotropy = 79.7453 XX= 228.3082 YX= -5.7941 ZX= -2.5316 XY= 30.9121 YY= 99.2565 ZY= 0.5099 XZ= 10.7732 YZ= -6.7223 ZZ= 203.1184 Eigenvalues: 97.9299 202.6952 230.0579 17 C Isotropic = 167.6146 Anisotropy = 38.1386 XX= 169.1928 YX= -22.6784 ZX= 10.7503 XY= -18.9376 YY= 153.0120 ZY= -1.0633 XZ= 10.7695 YZ= -5.8552 ZZ= 180.6389 Eigenvalues: 138.5145 171.2889 193.0403 18 C Isotropic = 52.9556 Anisotropy = 84.5644 XX= 93.0087 YX= 15.2799 ZX= 19.5933 XY= 9.0999 YY= 93.2503 ZY= -43.8990 XZ= -7.2547 YZ= -26.5635 ZZ= -27.3921 Eigenvalues: -37.5705 87.1055 109.3319 19 O Isotropic = -58.3948 Anisotropy = 556.3390 XX= -117.0030 YX= 273.3312 ZX= -23.5687 XY= 254.7295 YY= 122.9251 ZY= -105.1734 XZ= -39.3487 YZ= -87.6181 ZZ= -181.1064 Eigenvalues: -293.9190 -193.7633 312.4979 20 O Isotropic = 156.3802 Anisotropy = 163.9178 XX= 98.0629 YX= 30.5157 ZX= -160.9261 XY= 56.3306 YY= 187.2631 ZY= 89.8617 XZ= -49.6620 YZ= 29.6200 ZZ= 183.8146 Eigenvalues: 1.0499 202.4319 265.6587 21 H Isotropic = 30.6448 Anisotropy = 16.7367 XX= 40.8772 YX= 3.0244 ZX= -2.8042 XY= 2.1159 YY= 28.9152 ZY= -1.8130 XZ= -1.7926 YZ= -3.3322 ZZ= 22.1421 Eigenvalues: 21.1763 28.9556 41.8026 22 H Isotropic = 32.0098 Anisotropy = 14.7257 XX= 30.5495 YX= -3.4678 ZX= -0.8860 XY= -2.4861 YY= 37.1062 ZY= -8.1107 XZ= -0.2440 YZ= -6.7240 ZZ= 28.3738 Eigenvalues: 23.5546 30.6480 41.8270 23 H Isotropic = 28.7373 Anisotropy = 5.7335 XX= 28.6058 YX= -1.5007 ZX= 0.8350 XY= -1.0244 YY= 25.8516 ZY= 2.9150 XZ= 0.3840 YZ= 1.7096 ZZ= 31.7543 Eigenvalues: 24.5726 29.0795 32.5596 24 H Isotropic = 26.5870 Anisotropy = 13.4125 XX= 20.9745 YX= -0.6092 ZX= 1.4727 XY= 2.1272 YY= 34.1444 ZY= -4.3351 XZ= 0.2662 YZ= -3.3895 ZZ= 24.6421 Eigenvalues: 20.5404 23.6919 35.5286 25 H Isotropic = 29.7043 Anisotropy = 7.6828 XX= 32.6534 YX= 0.5507 ZX= -1.3291 XY= 0.7588 YY= 34.1380 ZY= -2.7635 XZ= -1.5929 YZ= -1.1124 ZZ= 22.3215 Eigenvalues: 21.8449 32.4419 34.8261 26 H Isotropic = 29.9654 Anisotropy = 5.5724 XX= 30.7910 YX= 0.7973 ZX= 0.7751 XY= 0.3577 YY= 25.8455 ZY= 1.6690 XZ= 0.1702 YZ= 1.3981 ZZ= 33.2597 Eigenvalues: 25.4980 30.7179 33.6804 27 H Isotropic = 29.8615 Anisotropy = 5.7563 XX= 31.0908 YX= 0.7412 ZX= 0.2048 XY= 1.0392 YY= 25.8158 ZY= 2.7789 XZ= 0.6012 YZ= 2.3376 ZZ= 32.6780 Eigenvalues: 24.8833 31.0022 33.6991 28 H Isotropic = 29.3201 Anisotropy = 6.2140 XX= 32.9378 YX= 0.5056 ZX= -1.6126 XY= -0.4932 YY= 32.2551 ZY= -3.0616 XZ= -1.2518 YZ= -2.6312 ZZ= 22.7676 Eigenvalues: 21.8082 32.6894 33.4628 29 H Isotropic = 25.6980 Anisotropy = 8.3831 XX= 30.0851 YX= -0.1178 ZX= -0.1307 XY= -1.6820 YY= 30.6084 ZY= -0.6426 XZ= 0.3733 YZ= 0.3151 ZZ= 16.4005 Eigenvalues: 16.3977 29.4096 31.2867 30 H Isotropic = 28.3965 Anisotropy = 3.6983 XX= 29.9140 YX= 1.6866 ZX= 1.1947 XY= 0.8402 YY= 25.9888 ZY= -1.9593 XZ= 0.4582 YZ= -3.5461 ZZ= 29.2866 Eigenvalues: 24.0422 30.2852 30.8620 31 H Isotropic = 28.6279 Anisotropy = 10.6406 XX= 35.3333 YX= -0.7260 ZX= -2.1118 XY= 0.2792 YY= 26.6509 ZY= 3.5480 XZ= -1.4855 YZ= 5.5589 ZZ= 23.8996 Eigenvalues: 20.4022 29.7600 35.7216 32 H Isotropic = 29.7808 Anisotropy = 8.1038 XX= 26.7271 YX= 1.4620 ZX= 1.4368 XY= 1.2853 YY= 28.9711 ZY= -2.9277 XZ= 1.0035 YZ= -3.1829 ZZ= 33.6443 Eigenvalues: 25.2702 28.8890 35.1833 33 H Isotropic = 25.4979 Anisotropy = 11.8263 XX= 25.7778 YX= -1.1843 ZX= -2.4338 XY= 0.1886 YY= 32.5245 ZY= 2.9010 XZ= -2.6092 YZ= 3.6518 ZZ= 18.1916 Eigenvalues: 16.8508 26.2608 33.3821 34 H Isotropic = 28.4745 Anisotropy = 10.6799 XX= 30.8428 YX= -2.3378 ZX= -4.3846 XY= -2.4866 YY= 24.2783 ZY= -1.2804 XZ= -5.5297 YZ= -1.5473 ZZ= 30.3024 Eigenvalues: 22.1487 27.6804 35.5945 35 H Isotropic = 27.0041 Anisotropy = 7.6080 XX= 27.5928 YX= -1.1068 ZX= 1.1158 XY= -0.5992 YY= 30.4928 ZY= 3.6619 XZ= 0.3921 YZ= 3.7864 ZZ= 22.9266 Eigenvalues: 21.2365 27.6996 32.0761 36 H Isotropic = 26.6200 Anisotropy = 12.6482 XX= 22.5881 YX= 1.6737 ZX= 2.1164 XY= 2.0084 YY= 23.3356 ZY= 0.7761 XZ= 5.2875 YZ= -1.0059 ZZ= 33.9363 Eigenvalues: 20.3871 24.4208 35.0521 37 H Isotropic = 28.8975 Anisotropy = 14.6120 XX= 26.9146 YX= -0.8173 ZX= 2.1010 XY= -1.8813 YY= 35.0343 ZY= -6.5909 XZ= 3.8964 YZ= -6.1774 ZZ= 24.7437 Eigenvalues: 20.8927 27.1610 38.6389 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.54552 -19.17744 -19.17470 -19.12042 -19.12002 Alpha occ. eigenvalues -- -19.10778 -19.08277 -14.36305 -14.34640 -14.29122 Alpha occ. eigenvalues -- -10.32282 -10.31695 -10.29744 -10.27727 -10.24207 Alpha occ. eigenvalues -- -10.23985 -10.22498 -10.22464 -10.18270 -10.17786 Alpha occ. eigenvalues -- -8.00249 -5.93566 -5.93202 -5.92524 -1.15999 Alpha occ. eigenvalues -- -1.15741 -1.10183 -1.07664 -1.06902 -1.06477 Alpha occ. eigenvalues -- -0.97336 -0.95840 -0.92077 -0.84166 -0.81179 Alpha occ. eigenvalues -- -0.79000 -0.75685 -0.72941 -0.67052 -0.66286 Alpha occ. eigenvalues -- -0.64387 -0.62066 -0.60430 -0.59974 -0.57459 Alpha occ. eigenvalues -- -0.54036 -0.52841 -0.50953 -0.50529 -0.50019 Alpha occ. eigenvalues -- -0.49640 -0.48954 -0.48428 -0.47975 -0.47091 Alpha occ. eigenvalues -- -0.46477 -0.45369 -0.44637 -0.44186 -0.42874 Alpha occ. eigenvalues -- -0.41879 -0.41675 -0.41061 -0.40710 -0.40053 Alpha occ. eigenvalues -- -0.39512 -0.38099 -0.37513 -0.36347 -0.35374 Alpha occ. eigenvalues -- -0.34327 -0.33071 -0.32883 -0.31208 -0.29025 Alpha occ. eigenvalues -- -0.28482 -0.27695 -0.26470 -0.25587 -0.25578 Alpha occ. eigenvalues -- -0.23236 Alpha virt. eigenvalues -- 0.01136 0.01347 0.01642 0.03007 0.04486 Alpha virt. eigenvalues -- 0.07424 0.10147 0.10565 0.12777 0.13057 Alpha virt. eigenvalues -- 0.13720 0.14683 0.15603 0.15932 0.16927 Alpha virt. eigenvalues -- 0.17763 0.17921 0.18545 0.18915 0.19868 Alpha virt. eigenvalues -- 0.20394 0.21645 0.22283 0.23585 0.24667 Alpha virt. eigenvalues -- 0.24820 0.25480 0.26937 0.27222 0.28632 Alpha virt. eigenvalues -- 0.31399 0.33100 0.33323 0.36095 0.37575 Alpha virt. eigenvalues -- 0.40826 0.43694 0.44480 0.45233 0.47853 Alpha virt. eigenvalues -- 0.48250 0.50805 0.53120 0.59618 0.61579 Alpha virt. eigenvalues -- 0.65975 0.68140 0.68987 0.69105 0.70463 Alpha virt. eigenvalues -- 0.71004 0.71714 0.72810 0.73403 0.73886 Alpha virt. eigenvalues -- 0.75638 0.76040 0.76714 0.78300 0.78995 Alpha virt. eigenvalues -- 0.79399 0.79890 0.80442 0.80873 0.81898 Alpha virt. eigenvalues -- 0.82236 0.83284 0.83695 0.87014 0.89558 Alpha virt. eigenvalues -- 0.92403 0.93611 0.95004 0.95424 0.96375 Alpha virt. eigenvalues -- 0.98006 0.98096 0.99377 1.00180 1.01785 Alpha virt. eigenvalues -- 1.01966 1.03681 1.04528 1.06758 1.08410 Alpha virt. eigenvalues -- 1.09164 1.10341 1.10861 1.11812 1.13330 Alpha virt. eigenvalues -- 1.14645 1.15441 1.17166 1.20818 1.21629 Alpha virt. eigenvalues -- 1.22682 1.23885 1.26911 1.28319 1.32345 Alpha virt. eigenvalues -- 1.32786 1.33709 1.38166 1.40635 1.41674 Alpha virt. eigenvalues -- 1.44658 1.46131 1.46944 1.54218 1.55620 Alpha virt. eigenvalues -- 1.57868 1.59045 1.59391 1.60236 1.61195 Alpha virt. eigenvalues -- 1.61868 1.62681 1.63744 1.64071 1.66632 Alpha virt. eigenvalues -- 1.67865 1.69347 1.70821 1.72660 1.73371 Alpha virt. eigenvalues -- 1.75406 1.79377 1.90815 1.94324 1.98559 Alpha virt. eigenvalues -- 1.98834 2.00285 2.00580 2.02543 2.03732 Alpha virt. eigenvalues -- 2.04906 2.06401 2.07375 2.08951 2.09879 Alpha virt. eigenvalues -- 2.12985 2.14152 2.14664 2.16995 2.18772 Alpha virt. eigenvalues -- 2.20798 2.21530 2.23114 2.25111 2.26017 Alpha virt. eigenvalues -- 2.27387 2.27876 2.30194 2.33061 2.33971 Alpha virt. eigenvalues -- 2.36787 2.39279 2.40310 2.42324 2.44314 Alpha virt. eigenvalues -- 2.48194 2.49970 2.51897 2.53006 2.56475 Alpha virt. eigenvalues -- 2.57734 2.58523 2.60310 2.60726 2.61673 Alpha virt. eigenvalues -- 2.63000 2.64578 2.67044 2.71403 2.72869 Alpha virt. eigenvalues -- 2.74906 2.76374 2.76840 2.78053 2.81057 Alpha virt. eigenvalues -- 2.85073 2.86978 2.88426 2.92169 2.95141 Alpha virt. eigenvalues -- 3.00719 3.04431 3.16123 3.16357 3.35512 Alpha virt. eigenvalues -- 3.42419 3.45574 3.51499 3.61990 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.493393 2 C -0.170147 3 C 0.692321 4 O -0.495773 5 O -0.469385 6 C -0.243751 7 C -0.393363 8 C 0.676872 9 O -0.541204 10 N -0.647556 11 C -0.101959 12 C 0.705445 13 O -0.522599 14 C -0.440849 15 S -0.069668 16 N -0.648559 17 C -0.188496 18 C 0.638567 19 O -0.490056 20 O -0.467543 21 H 0.206174 22 H 0.194653 23 H 0.174917 24 H 0.286933 25 H 0.192908 26 H 0.175909 27 H 0.187838 28 H 0.175664 29 H 0.264956 30 H 0.214154 31 H 0.233681 32 H 0.207682 33 H 0.279467 34 H 0.216592 35 H 0.242563 36 H 0.289410 37 H 0.127592 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.092565 2 C 0.004770 3 C 0.692321 4 O -0.495773 5 O -0.182452 6 C 0.125066 7 C -0.029861 8 C 0.676872 9 O -0.541204 10 N -0.382600 11 C 0.112195 12 C 0.705445 13 O -0.522599 14 C 0.000515 15 S 0.057924 16 N -0.369091 17 C 0.270659 18 C 0.638567 19 O -0.490056 20 O -0.178132 21 H 0.000000 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 37 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11146.5140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5797 Y= -0.4387 Z= -1.2772 Tot= 1.4696 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H17N3O6S1\MILO\27-Sep-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_glutathione_red uced_3353\\0,1\N,0,5.0461009003,-2.5894695818,-2.4700125985\C,0,4.2396 528738,-2.5742104957,-1.2527633407\C,0,3.8316194288,-4.0162728563,-0.9 648790634\O,0,4.4003047624,-4.9920949067,-1.4033914767\O,0,2.786480707 9,-4.1185950917,-0.108625934\C,0,3.0691911501,-1.5852303371,-1.4298386 118\C,0,2.3680969634,-1.1432368402,-0.139106098\C,0,1.5156402255,0.101 8069309,-0.3695931443\O,0,1.8824789712,1.0381912238,-1.078009463\N,0,0 .3153416187,0.1172943215,0.2762332909\C,0,-0.5284853157,1.2934788519,0 .2791033701\C,0,-1.5088456075,1.1322032308,1.4563972009\O,0,-1.5746385 663,0.0819241645,2.0900481813\C,0,-1.25972934,1.4375105314,-1.08352479 19\S,0,-1.9551685869,3.1111580889,-1.4262135932\N,0,-2.2739057778,2.22 30963549,1.7356359284\C,0,-3.3897277492,2.1305052186,2.6502240945\C,0, -4.7425055409,1.8110097337,2.0197732384\O,0,-5.7870250216,1.8656202292 ,2.6253209889\O,0,-4.6525527938,1.450842459,0.7184366888\H,0,5.6472998 962,-3.4103737651,-2.4715181911\H,0,5.634832397,-1.761382537,-2.507380 4612\H,0,4.805416706,-2.2666118262,-0.3481942496\H,0,2.6485110169,-5.0 752237011,0.0295066755\H,0,3.4769614177,-0.6871326502,-1.905627423\H,0 ,2.3475346162,-2.0056400283,-2.1395904578\H,0,3.1241955342,-0.87080315 17,0.6124653153\H,0,1.7731583797,-1.9521473288,0.292604682\H,0,0.04314 74675,-0.6085877427,0.9307627415\H,0,0.0971622673,2.1824459709,0.42661 44471\H,0,-0.5499383926,1.1983019933,-1.8751889364\H,0,-2.1034181198,0 .7447136441,-1.1444330303\H,0,-2.2696121935,2.9789561348,1.0566182868\ H,0,-3.5059242837,3.0614848773,3.2129852619\H,0,-3.1715134838,1.334281 8858,3.3675722263\H,0,-5.5645158046,1.2583777878,0.4283693834\H,0,-0.7 731842271,3.7118749199,-1.6841341295\\Version=IA64L-G03RevC.02\State=1 -A\HF=-1396.5792141\RMSD=3.035e-09\Dipole=0.0503711,0.2359491,0.525429 2\PG=C01 [X(C10H17N3O6S1)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 33.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 04:10:25 2006.