Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-30181.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 30182. 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 26-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) --------------------------------- ------------ HEPES_166367 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -4.2392 -2.417 -1.3316 C -3.0338 -1.831 -0.1173 O -3.4804 -2.8268 -2.6696 O -5.0004 -3.6998 -0.7847 O -5.3001 -1.2835 -1.6766 C -2.3446 -0.5139 -0.5644 N -1.1171 -0.0294 0.1365 C -0.1468 -0.9693 0.7477 C -1.0734 1.3383 0.7126 C 1.3064 -0.4374 0.6631 C 0.3501 1.954 0.6306 N 1.5465 1.0439 0.6299 C 2.6267 1.4741 -0.3224 C 4.039 0.8946 -0.0692 O 4.955 1.3554 -1.0573 H -3.5357 -1.6873 0.8413 H -2.3211 -2.6462 -0.0018 H -2.0342 -0.6145 -1.6056 H -3.1236 0.2536 -0.5525 H -0.4348 -1.1494 1.787 H -0.166 -1.9388 0.2444 H -1.4192 1.2989 1.7489 H -1.7608 2.0088 0.1873 H 1.8551 -0.8272 1.525 H 1.7504 -0.9253 -0.2101 H 0.4711 2.6256 1.4852 H 0.3506 2.6105 -0.246 H 1.9666 1.2293 1.5442 H 2.3223 1.2258 -1.3445 H 2.7484 2.5611 -0.2876 H 4.3986 1.2025 0.914 H 4.0394 -0.195 -0.1121 H 5.8051 0.9155 -0.8444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8086 estimate D2E/DX2 ! ! R2 R(1,3) 1.5918 estimate D2E/DX2 ! ! R3 R(1,4) 1.5887 estimate D2E/DX2 ! ! R4 R(1,5) 1.5904 estimate D2E/DX2 ! ! R5 R(2,6) 1.5523 estimate D2E/DX2 ! ! R6 R(2,16) 1.0915 estimate D2E/DX2 ! ! R7 R(2,17) 1.089 estimate D2E/DX2 ! ! R8 R(6,7) 1.4942 estimate D2E/DX2 ! ! R9 R(6,18) 1.0911 estimate D2E/DX2 ! ! R10 R(6,19) 1.0936 estimate D2E/DX2 ! ! R11 R(7,8) 1.4827 estimate D2E/DX2 ! ! R12 R(7,9) 1.4847 estimate D2E/DX2 ! ! R13 R(8,10) 1.5498 estimate D2E/DX2 ! ! R14 R(8,20) 1.0934 estimate D2E/DX2 ! ! R15 R(8,21) 1.0925 estimate D2E/DX2 ! ! R16 R(9,11) 1.5531 estimate D2E/DX2 ! ! R17 R(9,22) 1.0932 estimate D2E/DX2 ! ! R18 R(9,23) 1.0945 estimate D2E/DX2 ! ! R19 R(10,12) 1.501 estimate D2E/DX2 ! ! R20 R(10,24) 1.0936 estimate D2E/DX2 ! ! R21 R(10,25) 1.0944 estimate D2E/DX2 ! ! R22 R(11,12) 1.5032 estimate D2E/DX2 ! ! R23 R(11,26) 1.0936 estimate D2E/DX2 ! ! R24 R(11,27) 1.0952 estimate D2E/DX2 ! ! R25 R(12,13) 1.5029 estimate D2E/DX2 ! ! R26 R(12,28) 1.0231 estimate D2E/DX2 ! ! R27 R(13,14) 1.5474 estimate D2E/DX2 ! ! R28 R(13,29) 1.095 estimate D2E/DX2 ! ! R29 R(13,30) 1.0943 estimate D2E/DX2 ! ! R30 R(14,15) 1.424 estimate D2E/DX2 ! ! R31 R(14,31) 1.0912 estimate D2E/DX2 ! ! R32 R(14,32) 1.0904 estimate D2E/DX2 ! ! R33 R(15,33) 0.9806 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.2723 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4767 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.0582 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.0512 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.6099 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.3014 estimate D2E/DX2 ! ! A7 A(1,2,6) 112.1758 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.0164 estimate D2E/DX2 ! ! A9 A(1,2,17) 105.3587 estimate D2E/DX2 ! ! A10 A(6,2,16) 110.2056 estimate D2E/DX2 ! ! A11 A(6,2,17) 112.0334 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.8388 estimate D2E/DX2 ! ! A13 A(2,6,7) 120.3142 estimate D2E/DX2 ! ! A14 A(2,6,18) 108.8395 estimate D2E/DX2 ! ! A15 A(2,6,19) 106.0256 estimate D2E/DX2 ! ! A16 A(7,6,18) 104.1112 estimate D2E/DX2 ! ! A17 A(7,6,19) 110.6399 estimate D2E/DX2 ! ! A18 A(18,6,19) 106.1241 estimate D2E/DX2 ! ! A19 A(6,7,8) 121.6954 estimate D2E/DX2 ! ! A20 A(6,7,9) 120.323 estimate D2E/DX2 ! ! A21 A(8,7,9) 113.8743 estimate D2E/DX2 ! ! A22 A(7,8,10) 111.9351 estimate D2E/DX2 ! ! A23 A(7,8,20) 108.8967 estimate D2E/DX2 ! ! A24 A(7,8,21) 111.1692 estimate D2E/DX2 ! ! A25 A(10,8,20) 110.8179 estimate D2E/DX2 ! ! A26 A(10,8,21) 107.211 estimate D2E/DX2 ! ! A27 A(20,8,21) 106.6836 estimate D2E/DX2 ! ! A28 A(7,9,11) 111.8189 estimate D2E/DX2 ! ! A29 A(7,9,22) 108.9848 estimate D2E/DX2 ! ! A30 A(7,9,23) 111.0754 estimate D2E/DX2 ! ! A31 A(11,9,22) 110.7483 estimate D2E/DX2 ! ! A32 A(11,9,23) 107.9043 estimate D2E/DX2 ! ! A33 A(22,9,23) 106.1631 estimate D2E/DX2 ! ! A34 A(8,10,12) 119.334 estimate D2E/DX2 ! ! A35 A(8,10,24) 107.7654 estimate D2E/DX2 ! ! A36 A(8,10,25) 105.7219 estimate D2E/DX2 ! ! A37 A(12,10,24) 106.7947 estimate D2E/DX2 ! ! A38 A(12,10,25) 110.9423 estimate D2E/DX2 ! ! A39 A(24,10,25) 105.4494 estimate D2E/DX2 ! ! A40 A(9,11,12) 119.3068 estimate D2E/DX2 ! ! A41 A(9,11,26) 107.6738 estimate D2E/DX2 ! ! A42 A(9,11,27) 106.279 estimate D2E/DX2 ! ! A43 A(12,11,26) 106.5053 estimate D2E/DX2 ! ! A44 A(12,11,27) 111.2347 estimate D2E/DX2 ! ! A45 A(26,11,27) 104.91 estimate D2E/DX2 ! ! A46 A(10,12,11) 118.0452 estimate D2E/DX2 ! ! A47 A(10,12,13) 114.2971 estimate D2E/DX2 ! ! A48 A(10,12,28) 102.9878 estimate D2E/DX2 ! ! A49 A(11,12,13) 113.5175 estimate D2E/DX2 ! ! A50 A(11,12,28) 102.5135 estimate D2E/DX2 ! ! A51 A(13,12,28) 102.6649 estimate D2E/DX2 ! ! A52 A(12,13,14) 116.4295 estimate D2E/DX2 ! ! A53 A(12,13,29) 109.0711 estimate D2E/DX2 ! ! A54 A(12,13,30) 110.1269 estimate D2E/DX2 ! ! A55 A(14,13,29) 108.7557 estimate D2E/DX2 ! ! A56 A(14,13,30) 105.3836 estimate D2E/DX2 ! ! A57 A(29,13,30) 106.6089 estimate D2E/DX2 ! ! A58 A(13,14,15) 110.6322 estimate D2E/DX2 ! ! A59 A(13,14,31) 110.0305 estimate D2E/DX2 ! ! A60 A(13,14,32) 111.5985 estimate D2E/DX2 ! ! A61 A(15,14,31) 108.7788 estimate D2E/DX2 ! ! A62 A(15,14,32) 107.2063 estimate D2E/DX2 ! ! A63 A(31,14,32) 108.4976 estimate D2E/DX2 ! ! A64 A(14,15,33) 105.1797 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 65.6883 estimate D2E/DX2 ! ! D2 D(3,1,2,16) -171.9686 estimate D2E/DX2 ! ! D3 D(3,1,2,17) -56.4574 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -175.563 estimate D2E/DX2 ! ! D5 D(4,1,2,16) -53.2199 estimate D2E/DX2 ! ! D6 D(4,1,2,17) 62.2914 estimate D2E/DX2 ! ! D7 D(5,1,2,6) -54.106 estimate D2E/DX2 ! ! D8 D(5,1,2,16) 68.2371 estimate D2E/DX2 ! ! D9 D(5,1,2,17) -176.2516 estimate D2E/DX2 ! ! D10 D(1,2,6,7) -166.4006 estimate D2E/DX2 ! ! D11 D(1,2,6,18) -46.5395 estimate D2E/DX2 ! ! D12 D(1,2,6,19) 67.2455 estimate D2E/DX2 ! ! D13 D(16,2,6,7) 71.9344 estimate D2E/DX2 ! ! D14 D(16,2,6,18) -168.2046 estimate D2E/DX2 ! ! D15 D(16,2,6,19) -54.4195 estimate D2E/DX2 ! ! D16 D(17,2,6,7) -48.1381 estimate D2E/DX2 ! ! D17 D(17,2,6,18) 71.7229 estimate D2E/DX2 ! ! D18 D(17,2,6,19) -174.492 estimate D2E/DX2 ! ! D19 D(2,6,7,8) 30.7532 estimate D2E/DX2 ! ! D20 D(2,6,7,9) -125.0631 estimate D2E/DX2 ! ! D21 D(18,6,7,8) -91.434 estimate D2E/DX2 ! ! D22 D(18,6,7,9) 112.7497 estimate D2E/DX2 ! ! D23 D(19,6,7,8) 154.9446 estimate D2E/DX2 ! ! D24 D(19,6,7,9) -0.8717 estimate D2E/DX2 ! ! D25 D(6,7,8,10) 146.7037 estimate D2E/DX2 ! ! D26 D(6,7,8,20) -90.4209 estimate D2E/DX2 ! ! D27 D(6,7,8,21) 26.8348 estimate D2E/DX2 ! ! D28 D(9,7,8,10) -56.0461 estimate D2E/DX2 ! ! D29 D(9,7,8,20) 66.8294 estimate D2E/DX2 ! ! D30 D(9,7,8,21) -175.915 estimate D2E/DX2 ! ! D31 D(6,7,9,11) -146.6059 estimate D2E/DX2 ! ! D32 D(6,7,9,22) 90.6229 estimate D2E/DX2 ! ! D33 D(6,7,9,23) -25.997 estimate D2E/DX2 ! ! D34 D(8,7,9,11) 55.8008 estimate D2E/DX2 ! ! D35 D(8,7,9,22) -66.9704 estimate D2E/DX2 ! ! D36 D(8,7,9,23) 176.4097 estimate D2E/DX2 ! ! D37 D(7,8,10,12) 28.1483 estimate D2E/DX2 ! ! D38 D(7,8,10,24) 150.0246 estimate D2E/DX2 ! ! D39 D(7,8,10,25) -97.5928 estimate D2E/DX2 ! ! D40 D(20,8,10,12) -93.6307 estimate D2E/DX2 ! ! D41 D(20,8,10,24) 28.2456 estimate D2E/DX2 ! ! D42 D(20,8,10,25) 140.6283 estimate D2E/DX2 ! ! D43 D(21,8,10,12) 150.3092 estimate D2E/DX2 ! ! D44 D(21,8,10,24) -87.8145 estimate D2E/DX2 ! ! D45 D(21,8,10,25) 24.5682 estimate D2E/DX2 ! ! D46 D(7,9,11,12) -27.7554 estimate D2E/DX2 ! ! D47 D(7,9,11,26) -149.1416 estimate D2E/DX2 ! ! D48 D(7,9,11,27) 98.8726 estimate D2E/DX2 ! ! D49 D(22,9,11,12) 94.0064 estimate D2E/DX2 ! ! D50 D(22,9,11,26) -27.3798 estimate D2E/DX2 ! ! D51 D(22,9,11,27) -139.3655 estimate D2E/DX2 ! ! D52 D(23,9,11,12) -150.1944 estimate D2E/DX2 ! ! D53 D(23,9,11,26) 88.4195 estimate D2E/DX2 ! ! D54 D(23,9,11,27) -23.5663 estimate D2E/DX2 ! ! D55 D(8,10,12,11) -2.1719 estimate D2E/DX2 ! ! D56 D(8,10,12,13) -139.6109 estimate D2E/DX2 ! ! D57 D(8,10,12,28) 109.8407 estimate D2E/DX2 ! ! D58 D(24,10,12,11) -124.5292 estimate D2E/DX2 ! ! D59 D(24,10,12,13) 98.0317 estimate D2E/DX2 ! ! D60 D(24,10,12,28) -12.5166 estimate D2E/DX2 ! ! D61 D(25,10,12,11) 121.0493 estimate D2E/DX2 ! ! D62 D(25,10,12,13) -16.3897 estimate D2E/DX2 ! ! D63 D(25,10,12,28) -126.938 estimate D2E/DX2 ! ! D64 D(9,11,12,10) 2.0059 estimate D2E/DX2 ! ! D65 D(9,11,12,13) 139.7606 estimate D2E/DX2 ! ! D66 D(9,11,12,28) -110.2705 estimate D2E/DX2 ! ! D67 D(26,11,12,10) 123.9742 estimate D2E/DX2 ! ! D68 D(26,11,12,13) -98.2711 estimate D2E/DX2 ! ! D69 D(26,11,12,28) 11.6979 estimate D2E/DX2 ! ! D70 D(27,11,12,10) -122.257 estimate D2E/DX2 ! ! D71 D(27,11,12,13) 15.4977 estimate D2E/DX2 ! ! D72 D(27,11,12,28) 125.4667 estimate D2E/DX2 ! ! D73 D(10,12,13,14) -59.8161 estimate D2E/DX2 ! ! D74 D(10,12,13,29) 63.6711 estimate D2E/DX2 ! ! D75 D(10,12,13,30) -179.6618 estimate D2E/DX2 ! ! D76 D(11,12,13,14) 160.8031 estimate D2E/DX2 ! ! D77 D(11,12,13,29) -75.7097 estimate D2E/DX2 ! ! D78 D(11,12,13,30) 40.9573 estimate D2E/DX2 ! ! D79 D(28,12,13,14) 50.9274 estimate D2E/DX2 ! ! D80 D(28,12,13,29) 174.4146 estimate D2E/DX2 ! ! D81 D(28,12,13,30) -68.9184 estimate D2E/DX2 ! ! D82 D(12,13,14,15) 178.6091 estimate D2E/DX2 ! ! D83 D(12,13,14,31) -61.1662 estimate D2E/DX2 ! ! D84 D(12,13,14,32) 59.333 estimate D2E/DX2 ! ! D85 D(29,13,14,15) 54.959 estimate D2E/DX2 ! ! D86 D(29,13,14,31) 175.1837 estimate D2E/DX2 ! ! D87 D(29,13,14,32) -64.3171 estimate D2E/DX2 ! ! D88 D(30,13,14,15) -59.0268 estimate D2E/DX2 ! ! D89 D(30,13,14,31) 61.1979 estimate D2E/DX2 ! ! D90 D(30,13,14,32) -178.3029 estimate D2E/DX2 ! ! D91 D(13,14,15,33) -177.746 estimate D2E/DX2 ! ! D92 D(31,14,15,33) 61.2837 estimate D2E/DX2 ! ! D93 D(32,14,15,33) -55.8517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 198 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.808566 0.000000 3 O 1.591841 2.775843 0.000000 4 O 1.588742 2.793806 2.573981 0.000000 5 O 1.590395 2.804869 2.584402 2.593031 0.000000 6 C 2.792829 1.552304 3.327374 4.153524 3.250270 7 N 4.195648 2.642710 4.613549 5.422220 4.728381 8 C 4.813217 3.134569 5.122610 5.775925 5.703723 9 C 5.320087 3.817901 5.880560 6.560921 5.517890 10 C 6.217019 4.624768 6.303140 7.246731 7.059456 11 C 6.634572 5.131896 6.958455 7.911787 6.908642 12 N 7.021370 5.459167 7.151136 8.207660 7.590301 13 C 7.956113 6.557973 7.829672 9.227980 8.501316 14 C 9.004940 7.579954 8.783637 10.165196 9.723510 15 O 9.941808 8.652033 9.552292 11.168677 10.607281 16 H 2.397680 1.091544 3.691604 2.973109 3.100965 17 H 2.345210 1.088959 2.914404 2.983564 3.679178 18 H 2.861137 2.166589 2.849186 4.357900 3.334472 19 H 2.997276 2.131436 3.754768 4.382427 2.891959 20 H 5.079954 3.293287 5.652489 5.827768 5.973747 21 H 4.393565 2.892529 4.501687 5.247055 5.520746 22 H 5.590151 3.985713 6.386947 6.650648 5.784827 23 H 5.295019 4.056769 5.873834 6.635353 5.180734 24 H 6.915788 5.254151 7.075354 7.783600 7.852091 25 H 6.273615 4.870059 6.084908 7.321292 7.210304 26 H 7.453127 5.891826 7.912356 8.666051 7.654070 27 H 6.893515 5.585486 7.079169 8.291157 7.010012 28 H 7.750979 6.093441 7.992363 8.846406 8.336225 29 H 7.504894 6.287913 7.200749 8.842898 8.031678 30 H 8.642799 7.263152 8.573292 9.974461 9.027105 31 H 9.630944 8.093594 9.547570 10.735890 10.341962 32 H 8.657926 7.259937 8.367471 9.718745 9.531986 33 H 10.593908 9.284293 10.176280 11.750038 11.351371 6 7 8 9 10 6 C 0.000000 7 N 1.494241 0.000000 8 C 2.599869 1.482720 0.000000 9 C 2.584052 1.484724 2.486933 0.000000 10 C 3.852585 2.513389 1.549795 2.969682 0.000000 11 C 3.844472 2.516085 2.967542 1.553114 2.575725 12 N 4.358182 2.913792 2.633271 2.637686 1.501000 13 C 5.359527 4.060436 3.848067 3.844529 2.523536 14 C 6.555871 5.242276 4.654285 5.190830 3.126914 15 O 7.551251 6.341390 5.889874 6.282869 4.414316 16 H 2.184394 3.015792 3.465390 3.903042 5.003992 17 H 2.205397 2.883814 2.846283 4.235961 4.298796 18 H 1.091131 2.053857 3.037463 3.179719 4.042026 19 H 1.093636 2.140293 3.470928 2.642039 4.645435 20 H 3.095202 2.108100 1.093400 2.784025 2.191318 21 H 2.725949 2.135894 1.092524 3.432487 2.144172 22 H 3.081228 2.110801 2.786779 1.093182 3.409193 23 H 2.696273 2.138034 3.433384 1.094545 3.951961 24 H 4.701194 3.376150 2.152206 3.731688 1.093566 25 H 4.130836 3.024124 2.125720 3.734850 1.094377 26 H 4.688868 3.374966 3.721426 2.153957 3.279565 27 H 4.138521 3.044589 3.748308 2.136629 3.321101 28 H 5.106015 3.615958 3.151938 3.153576 1.997521 29 H 5.041336 3.949476 3.910527 3.971787 2.797989 30 H 5.955744 4.672541 4.681640 4.135432 3.460375 31 H 7.113539 5.704825 5.040340 5.477389 3.509120 32 H 6.407943 5.165144 4.343163 5.401098 2.851137 33 H 8.278840 7.054917 6.443009 7.065180 4.933680 11 12 13 14 15 11 C 0.000000 12 N 1.503215 0.000000 13 C 2.514244 1.502924 0.000000 14 C 3.901286 2.592988 1.547424 0.000000 15 O 4.940894 3.815960 2.444412 1.423985 0.000000 16 H 5.329437 5.773465 7.023092 8.054272 9.217087 17 H 5.356965 5.382770 6.446734 7.279607 8.370694 18 H 4.157243 4.535324 5.266198 6.443731 7.282174 19 H 4.044463 4.881852 5.882900 7.207447 8.169000 20 H 3.403589 3.174113 4.550286 5.257214 6.588931 21 H 3.945808 3.460891 4.446158 5.080209 6.226622 22 H 2.193211 3.180026 4.548658 5.767226 6.964795 23 H 2.157641 3.473494 4.449253 5.911422 6.861336 24 H 3.286343 2.097011 3.050284 3.205540 4.587090 25 H 3.310285 2.150564 2.556880 2.927384 4.023531 26 H 1.093631 2.095185 3.039734 4.259393 5.308773 27 H 1.095180 2.156760 2.545167 4.071838 4.840866 28 H 1.993220 1.023133 1.994957 2.647626 3.964119 29 H 2.884591 2.129133 1.094989 2.164057 2.651488 30 H 2.638845 2.142024 1.094345 2.119096 2.629683 31 H 4.127399 2.870599 2.177632 1.091236 2.054016 32 H 4.333675 2.880970 2.196780 1.090444 2.033585 33 H 5.745532 4.508406 3.269059 1.928855 0.980565 16 17 18 19 20 16 H 0.000000 17 H 1.762260 0.000000 18 H 3.064755 2.604283 0.000000 19 H 2.424788 3.058777 1.746256 0.000000 20 H 3.286224 2.999724 3.788658 3.830315 0.000000 21 H 3.431387 2.281553 2.943882 3.766838 1.753574 22 H 3.771034 4.409330 3.910498 3.048618 2.639066 23 H 4.152004 4.692411 3.189191 2.342062 3.780416 24 H 5.501631 4.804220 4.997254 5.501962 2.327251 25 H 5.443247 4.425155 4.045641 5.026223 2.968792 26 H 5.922006 6.148124 5.131064 4.764501 3.893888 27 H 5.895476 5.901738 4.235140 4.209393 4.345893 28 H 6.267051 5.982808 5.415463 5.590910 3.388788 29 H 6.897828 6.193254 4.736451 5.588404 4.800986 30 H 7.668978 7.273066 5.890231 6.314674 5.310794 31 H 8.444486 7.797791 7.143584 7.722339 5.445670 32 H 7.779336 6.817368 6.268584 7.190533 4.953375 33 H 9.842088 8.912396 8.023400 8.957957 7.079861 21 22 23 24 25 21 H 0.000000 22 H 3.783746 0.000000 23 H 4.257956 1.749069 0.000000 24 H 2.638264 3.910431 4.786133 0.000000 25 H 2.215026 4.339483 4.592972 1.741022 0.000000 26 H 4.772759 2.324415 2.654499 3.720063 4.137577 27 H 4.604726 2.971887 2.237812 4.149427 3.802974 28 H 4.034144 3.392696 4.042562 2.059610 2.786864 29 H 4.327925 4.855233 4.430712 3.559089 2.498232 30 H 5.387565 4.807221 4.567653 3.945134 3.627257 31 H 5.581371 5.878193 6.254312 3.310951 3.578281 32 H 4.566544 5.957464 6.211980 2.801953 2.404675 33 H 6.707201 7.685227 7.713790 4.924790 4.497941 26 27 28 29 30 26 H 0.000000 27 H 1.735454 0.000000 28 H 2.046865 2.779206 0.000000 29 H 3.659725 2.647961 2.910519 0.000000 30 H 2.886707 2.398670 2.395912 1.755456 0.000000 31 H 4.216247 4.440086 2.512468 3.067961 2.452100 32 H 4.820780 4.636378 3.011388 2.546746 3.048535 33 H 6.066550 5.743055 4.531883 3.532178 3.515884 31 32 33 31 H 0.000000 32 H 1.770568 0.000000 33 H 2.269930 2.210694 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.939443 -0.411560 -0.132141 2 6 0 -2.429442 0.154464 0.686654 3 8 0 -3.643259 -1.776957 -0.894979 4 8 0 -5.083041 -0.682903 0.936810 5 8 0 -4.451993 0.659875 -1.189815 6 6 0 -1.320057 0.536997 -0.329506 7 7 0 0.087781 0.735668 0.130144 8 6 0 0.643145 -0.011129 1.284407 9 6 0 0.800089 2.004882 -0.163316 10 6 0 2.152361 -0.314677 1.105546 11 6 0 2.319114 1.774984 -0.391073 12 7 0 2.995189 0.610032 0.276358 13 6 0 3.996105 -0.086335 -0.602289 14 6 0 5.044776 -0.970034 0.114571 15 8 0 5.907057 -1.593212 -0.831925 16 1 0 -2.668622 1.008500 1.322958 17 1 0 -2.125869 -0.668070 1.332497 18 1 0 -1.245627 -0.249190 -1.082458 19 1 0 -1.683648 1.425613 -0.853149 20 1 0 0.468234 0.565708 2.196651 21 1 0 0.134216 -0.968815 1.416465 22 1 0 0.633455 2.704729 0.659785 23 1 0 0.394535 2.485816 -1.059005 24 1 0 2.605913 -0.349218 2.100024 25 1 0 2.205682 -1.339396 0.725061 26 1 0 2.844865 2.673305 -0.055464 27 1 0 2.466682 1.750883 -1.475998 28 1 0 3.588386 1.067501 0.973237 29 1 0 3.462585 -0.698703 -1.336703 30 1 0 4.575083 0.648903 -1.169564 31 1 0 5.647035 -0.361208 0.790893 32 1 0 4.572212 -1.764777 0.692615 33 1 0 6.508532 -2.155865 -0.299799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2526115 0.1598498 0.1535271 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.6205348120 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1124.01324243 A.U. after 18 cycles Convg = 0.4553D-08 -V/T = 2.0080 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.99255 -19.22937 -19.00698 -19.00510 -19.00360 Alpha occ. eigenvalues -- -14.56667 -14.37093 -10.34177 -10.33484 -10.33078 Alpha occ. eigenvalues -- -10.32939 -10.28649 -10.28427 -10.21654 -10.18067 Alpha occ. eigenvalues -- -8.01331 -5.97849 -5.97725 -5.97717 -1.11916 Alpha occ. eigenvalues -- -1.09988 -0.95282 -0.93289 -0.87066 -0.86385 Alpha occ. eigenvalues -- -0.80773 -0.80516 -0.79771 -0.74996 -0.74238 Alpha occ. eigenvalues -- -0.73120 -0.67826 -0.65361 -0.62927 -0.59318 Alpha occ. eigenvalues -- -0.58669 -0.57258 -0.56512 -0.54542 -0.52829 Alpha occ. eigenvalues -- -0.51324 -0.50482 -0.49452 -0.48074 -0.48001 Alpha occ. eigenvalues -- -0.46088 -0.45463 -0.43129 -0.42580 -0.42216 Alpha occ. eigenvalues -- -0.41170 -0.37878 -0.35859 -0.35437 -0.35151 Alpha occ. eigenvalues -- -0.30826 -0.30502 -0.23679 -0.18537 -0.18522 Alpha occ. eigenvalues -- -0.18286 -0.15394 -0.15179 -0.12086 Alpha virt. eigenvalues -- -0.07018 -0.03412 0.00091 0.00651 0.01950 Alpha virt. eigenvalues -- 0.03034 0.04172 0.04696 0.05501 0.06491 Alpha virt. eigenvalues -- 0.07804 0.08253 0.09354 0.10463 0.11754 Alpha virt. eigenvalues -- 0.12167 0.12674 0.12760 0.13508 0.14376 Alpha virt. eigenvalues -- 0.15575 0.15770 0.16459 0.16710 0.18007 Alpha virt. eigenvalues -- 0.18748 0.20105 0.21051 0.22964 0.24821 Alpha virt. eigenvalues -- 0.26332 0.28324 0.29297 0.39312 0.39548 Alpha virt. eigenvalues -- 0.41864 0.42563 0.44672 0.46988 0.48051 Alpha virt. eigenvalues -- 0.48418 0.49090 0.50071 0.50209 0.51005 Alpha virt. eigenvalues -- 0.52612 0.53356 0.55715 0.56042 0.56230 Alpha virt. eigenvalues -- 0.59538 0.60370 0.61975 0.63218 0.64752 Alpha virt. eigenvalues -- 0.68307 0.69010 0.70310 0.71281 0.71930 Alpha virt. eigenvalues -- 0.72961 0.73719 0.74844 0.76197 0.76745 Alpha virt. eigenvalues -- 0.77322 0.78342 0.79441 0.80700 0.81260 Alpha virt. eigenvalues -- 0.82926 0.83623 0.85282 0.85637 0.86782 Alpha virt. eigenvalues -- 0.87392 0.87992 0.88966 0.89582 0.90046 Alpha virt. eigenvalues -- 0.90852 0.91547 0.92501 0.92992 0.93821 Alpha virt. eigenvalues -- 0.95561 0.97399 0.98115 1.00679 1.01919 Alpha virt. eigenvalues -- 1.07213 1.08167 1.11033 1.11093 1.11354 Alpha virt. eigenvalues -- 1.14147 1.15308 1.15540 1.17307 1.17645 Alpha virt. eigenvalues -- 1.20380 1.21634 1.24521 1.27194 1.27561 Alpha virt. eigenvalues -- 1.28539 1.29311 1.33811 1.34740 1.37607 Alpha virt. eigenvalues -- 1.40973 1.41503 1.42760 1.48175 1.55829 Alpha virt. eigenvalues -- 1.56654 1.58965 1.60052 1.62616 1.65001 Alpha virt. eigenvalues -- 1.66604 1.67979 1.69502 1.70830 1.73743 Alpha virt. eigenvalues -- 1.76814 1.77629 1.79719 1.80825 1.82046 Alpha virt. eigenvalues -- 1.82587 1.83855 1.85316 1.89292 1.90286 Alpha virt. eigenvalues -- 1.91218 1.91731 1.92938 1.95231 1.96181 Alpha virt. eigenvalues -- 1.96581 1.96728 1.97575 1.97951 1.98633 Alpha virt. eigenvalues -- 1.98799 2.00353 2.01909 2.03251 2.05370 Alpha virt. eigenvalues -- 2.06448 2.08781 2.10746 2.12719 2.14119 Alpha virt. eigenvalues -- 2.15788 2.19907 2.20939 2.21718 2.22842 Alpha virt. eigenvalues -- 2.23586 2.26077 2.27171 2.28213 2.30345 Alpha virt. eigenvalues -- 2.31100 2.34560 2.35482 2.36533 2.37096 Alpha virt. eigenvalues -- 2.39375 2.42352 2.52082 2.53573 2.56428 Alpha virt. eigenvalues -- 2.60299 2.60613 2.62373 2.64109 2.67866 Alpha virt. eigenvalues -- 2.71454 2.78866 2.79518 2.81370 2.85840 Alpha virt. eigenvalues -- 2.86781 3.65811 3.79479 3.83286 3.89592 Alpha virt. eigenvalues -- 3.96145 4.08252 4.09007 4.11812 4.12807 Alpha virt. eigenvalues -- 4.22149 4.25986 4.34409 4.38834 4.43448 Alpha virt. eigenvalues -- 4.47884 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 1.126363 2 C -0.474895 3 O -0.648771 4 O -0.624789 5 O -0.639645 6 C -0.152598 7 N -0.437571 8 C -0.133707 9 C -0.129521 10 C -0.191945 11 C -0.187439 12 N -0.486262 13 C -0.195565 14 C -0.048668 15 O -0.601469 16 H 0.173541 17 H 0.168929 18 H 0.187183 19 H 0.182021 20 H 0.153096 21 H 0.210664 22 H 0.150994 23 H 0.201821 24 H 0.187855 25 H 0.220669 26 H 0.188658 27 H 0.220086 28 H 0.394631 29 H 0.240245 30 H 0.217213 31 H 0.144395 32 H 0.163612 33 H 0.420870 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.126363 2 C -0.132426 3 O -0.648771 4 O -0.624789 5 O -0.639645 6 C 0.216606 7 N -0.437571 8 C 0.230052 9 C 0.223294 10 C 0.216579 11 C 0.221305 12 N -0.091631 13 C 0.261893 14 C 0.259339 15 O -0.180599 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6828.3161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 33.2021 Y= 5.3663 Z= 5.3178 Tot= 34.0508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.077120873 RMS 0.013842544 Step number 1 out of a maximum of 198 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 0.00257 0.00315 0.00330 Eigenvalues --- 0.00340 0.00445 0.00715 0.00897 0.01375 Eigenvalues --- 0.02023 0.02078 0.02724 0.03137 0.03228 Eigenvalues --- 0.03527 0.03657 0.04037 0.04696 0.04713 Eigenvalues --- 0.04733 0.04740 0.04948 0.05091 0.05178 Eigenvalues --- 0.05198 0.05575 0.05650 0.05759 0.08180 Eigenvalues --- 0.08239 0.08444 0.08810 0.08910 0.09217 Eigenvalues --- 0.09225 0.09424 0.09440 0.09655 0.10474 Eigenvalues --- 0.11299 0.11574 0.12068 0.12616 0.12893 Eigenvalues --- 0.13564 0.13828 0.16000 0.17812 0.19216 Eigenvalues --- 0.19607 0.20474 0.21933 0.21988 0.22029 Eigenvalues --- 0.22063 0.22748 0.25000 0.25000 0.25000 Eigenvalues --- 0.25453 0.26647 0.27456 0.27546 0.27871 Eigenvalues --- 0.30323 0.31820 0.32073 0.32936 0.32989 Eigenvalues --- 0.33470 0.34221 0.34242 0.34293 0.34312 Eigenvalues --- 0.34315 0.34396 0.34396 0.34404 0.34423 Eigenvalues --- 0.34447 0.34523 0.34635 0.34670 0.34682 Eigenvalues --- 0.34761 0.34933 0.41866 0.43842 0.51275 Eigenvalues --- 0.52828 0.53121 0.534581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=2.179D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.172D-01. Angle between NR and scaled steps= 63.86 degrees. Angle between quadratic step and forces= 13.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05640943 RMS(Int)= 0.00143660 Iteration 2 RMS(Cart)= 0.00134497 RMS(Int)= 0.00065462 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00065462 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00065462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41769 0.00100 0.00000 0.00175 0.00175 3.41944 R2 3.00814 -0.07284 0.00000 -0.08615 -0.08615 2.92199 R3 3.00229 -0.07712 0.00000 -0.09054 -0.09054 2.91175 R4 3.00541 -0.07348 0.00000 -0.08661 -0.08661 2.91880 R5 2.93343 -0.01507 0.00000 -0.02547 -0.02547 2.90796 R6 2.06272 0.00216 0.00000 0.00326 0.00326 2.06598 R7 2.05784 0.00387 0.00000 0.00580 0.00580 2.06364 R8 2.82371 -0.01141 0.00000 -0.01764 -0.01764 2.80607 R9 2.06194 0.00372 0.00000 0.00560 0.00560 2.06754 R10 2.06667 0.00008 0.00000 0.00012 0.00012 2.06679 R11 2.80194 -0.02728 0.00000 -0.04298 -0.04295 2.75898 R12 2.80572 -0.02805 0.00000 -0.04424 -0.04420 2.76152 R13 2.92869 -0.00500 0.00000 -0.00850 -0.00850 2.92019 R14 2.06623 0.00799 0.00000 0.01208 0.01208 2.07831 R15 2.06457 -0.00099 0.00000 -0.00150 -0.00150 2.06307 R16 2.93496 -0.00689 0.00000 -0.01170 -0.01170 2.92326 R17 2.06582 0.00890 0.00000 0.01346 0.01346 2.07927 R18 2.06839 -0.00222 0.00000 -0.00336 -0.00336 2.06503 R19 2.83648 0.00837 0.00000 0.01476 0.01472 2.85120 R20 2.06654 0.00043 0.00000 0.00065 0.00065 2.06719 R21 2.06807 -0.00186 0.00000 -0.00281 -0.00281 2.06526 R22 2.84066 0.00735 0.00000 0.01324 0.01321 2.85387 R23 2.06666 0.00061 0.00000 0.00093 0.00093 2.06759 R24 2.06959 -0.00234 0.00000 -0.00355 -0.00355 2.06604 R25 2.84011 -0.00426 0.00000 -0.00668 -0.00668 2.83343 R26 1.93344 0.00072 0.00000 0.00095 0.00095 1.93440 R27 2.92421 -0.01224 0.00000 -0.02053 -0.02053 2.90367 R28 2.06923 -0.00080 0.00000 -0.00121 -0.00121 2.06802 R29 2.06801 0.00002 0.00000 0.00003 0.00003 2.06804 R30 2.69094 -0.00460 0.00000 -0.00625 -0.00625 2.68469 R31 2.06214 0.00801 0.00000 0.01206 0.01206 2.07420 R32 2.06064 0.00607 0.00000 0.00914 0.00914 2.06978 R33 1.85300 -0.01049 0.00000 -0.01263 -0.01263 1.84037 A1 1.90716 -0.04429 0.00000 -0.07763 -0.08087 1.82629 A2 1.92818 -0.04215 0.00000 -0.07391 -0.07706 1.85112 A3 1.93833 -0.04661 0.00000 -0.08304 -0.08654 1.85179 A4 1.88585 0.04615 0.00000 0.08311 0.07968 1.96553 A5 1.89560 0.04496 0.00000 0.07843 0.07415 1.96975 A6 1.90767 0.04590 0.00000 0.08006 0.07608 1.98374 A7 1.95784 -0.01596 0.00000 -0.03037 -0.03034 1.92750 A8 1.90269 0.00232 0.00000 0.00251 0.00259 1.90528 A9 1.83886 0.00455 0.00000 0.00754 0.00758 1.84644 A10 1.92345 0.00694 0.00000 0.01407 0.01398 1.93743 A11 1.95535 0.00436 0.00000 0.00849 0.00845 1.96380 A12 1.88214 -0.00197 0.00000 -0.00185 -0.00196 1.88018 A13 2.09988 -0.01942 0.00000 -0.03652 -0.03653 2.06335 A14 1.89961 -0.00248 0.00000 -0.00685 -0.00661 1.89300 A15 1.85050 0.00990 0.00000 0.01830 0.01815 1.86865 A16 1.81708 0.01538 0.00000 0.03292 0.03286 1.84994 A17 1.93103 -0.00032 0.00000 -0.00371 -0.00375 1.92728 A18 1.85222 -0.00180 0.00000 -0.00143 -0.00146 1.85076 A19 2.12398 -0.00612 0.00000 -0.01078 -0.01082 2.11316 A20 2.10003 -0.00271 0.00000 -0.00451 -0.00458 2.09545 A21 1.98748 0.00713 0.00000 0.01070 0.01073 1.99821 A22 1.95364 0.00390 0.00000 0.00384 0.00386 1.95749 A23 1.90061 0.00500 0.00000 0.01550 0.01550 1.91611 A24 1.94027 -0.00512 0.00000 -0.01236 -0.01236 1.92791 A25 1.93414 -0.00346 0.00000 -0.00624 -0.00631 1.92783 A26 1.87118 -0.00217 0.00000 -0.00418 -0.00424 1.86695 A27 1.86198 0.00151 0.00000 0.00281 0.00284 1.86482 A28 1.95161 0.00517 0.00000 0.00609 0.00614 1.95775 A29 1.90214 0.00472 0.00000 0.01513 0.01514 1.91728 A30 1.93863 -0.00530 0.00000 -0.01259 -0.01259 1.92604 A31 1.93292 -0.00431 0.00000 -0.00806 -0.00816 1.92476 A32 1.88328 -0.00304 0.00000 -0.00605 -0.00610 1.87719 A33 1.85290 0.00242 0.00000 0.00494 0.00496 1.85785 A34 2.08277 -0.01103 0.00000 -0.02006 -0.02006 2.06271 A35 1.88086 0.00434 0.00000 0.00971 0.00964 1.89050 A36 1.84520 0.01115 0.00000 0.02298 0.02276 1.86795 A37 1.86392 0.00292 0.00000 0.00347 0.00356 1.86748 A38 1.93631 -0.00645 0.00000 -0.01641 -0.01629 1.92002 A39 1.84044 0.00037 0.00000 0.00321 0.00302 1.84346 A40 2.08230 -0.01112 0.00000 -0.02025 -0.02026 2.06204 A41 1.87926 0.00437 0.00000 0.00996 0.00989 1.88915 A42 1.85492 0.01140 0.00000 0.02331 0.02307 1.87798 A43 1.85887 0.00295 0.00000 0.00349 0.00359 1.86245 A44 1.94141 -0.00684 0.00000 -0.01737 -0.01724 1.92417 A45 1.83103 0.00068 0.00000 0.00409 0.00390 1.83492 A46 2.06028 0.00346 0.00000 0.00814 0.00799 2.06826 A47 1.99486 -0.00255 0.00000 -0.00714 -0.00713 1.98773 A48 1.79748 0.00105 0.00000 0.00318 0.00315 1.80063 A49 1.98125 -0.00492 0.00000 -0.01184 -0.01181 1.96944 A50 1.78920 0.00180 0.00000 0.00470 0.00470 1.79390 A51 1.79184 0.00272 0.00000 0.00718 0.00722 1.79906 A52 2.03208 -0.01446 0.00000 -0.02739 -0.02736 2.00471 A53 1.90365 0.00202 0.00000 0.00179 0.00188 1.90553 A54 1.92208 -0.00272 0.00000 -0.00872 -0.00855 1.91353 A55 1.89814 0.00644 0.00000 0.01329 0.01315 1.91129 A56 1.83929 0.01057 0.00000 0.02268 0.02246 1.86175 A57 1.86068 -0.00065 0.00000 0.00103 0.00080 1.86147 A58 1.93090 -0.02969 0.00000 -0.05540 -0.05538 1.87552 A59 1.92039 0.00296 0.00000 0.00303 0.00318 1.92357 A60 1.94776 0.00148 0.00000 0.00038 0.00062 1.94839 A61 1.89855 0.01272 0.00000 0.02464 0.02430 1.92285 A62 1.87110 0.01602 0.00000 0.03252 0.03222 1.90332 A63 1.89364 -0.00246 0.00000 -0.00300 -0.00334 1.89030 A64 1.83573 0.00632 0.00000 0.01324 0.01324 1.84897 D1 1.14648 -0.00227 0.00000 -0.00564 -0.00542 1.14106 D2 -3.00142 -0.00247 0.00000 -0.00626 -0.00599 -3.00741 D3 -0.98537 -0.00133 0.00000 -0.00336 -0.00312 -0.98848 D4 -3.06415 0.00152 0.00000 0.00371 0.00354 -3.06061 D5 -0.92886 0.00132 0.00000 0.00309 0.00298 -0.92588 D6 1.08719 0.00246 0.00000 0.00599 0.00585 1.09304 D7 -0.94433 -0.00043 0.00000 -0.00113 -0.00126 -0.94558 D8 1.19096 -0.00063 0.00000 -0.00174 -0.00182 1.18914 D9 -3.07617 0.00051 0.00000 0.00116 0.00105 -3.07512 D10 -2.90424 -0.00432 0.00000 -0.01138 -0.01151 -2.91575 D11 -0.81227 0.00041 0.00000 0.00109 0.00115 -0.81112 D12 1.17366 0.00213 0.00000 0.00541 0.00542 1.17907 D13 1.25549 -0.00127 0.00000 -0.00375 -0.00379 1.25170 D14 -2.93572 0.00346 0.00000 0.00872 0.00886 -2.92686 D15 -0.94980 0.00518 0.00000 0.01304 0.01313 -0.93667 D16 -0.84017 -0.00638 0.00000 -0.01659 -0.01674 -0.85690 D17 1.25180 -0.00164 0.00000 -0.00412 -0.00408 1.24772 D18 -3.04546 0.00008 0.00000 0.00020 0.00019 -3.04527 D19 0.53674 -0.00046 0.00000 -0.00031 -0.00051 0.53624 D20 -2.18276 0.00261 0.00000 0.01005 0.00976 -2.17301 D21 -1.59582 0.00271 0.00000 0.00517 0.00540 -1.59042 D22 1.96785 0.00578 0.00000 0.01554 0.01566 1.98352 D23 2.70429 -0.00309 0.00000 -0.00870 -0.00859 2.69571 D24 -0.01521 -0.00002 0.00000 0.00166 0.00168 -0.01354 D25 2.56046 -0.00206 0.00000 -0.00632 -0.00635 2.55411 D26 -1.57814 -0.00033 0.00000 -0.00081 -0.00074 -1.57888 D27 0.46835 0.00158 0.00000 0.00489 0.00487 0.47323 D28 -0.97819 -0.00692 0.00000 -0.01910 -0.01916 -0.99735 D29 1.16639 -0.00519 0.00000 -0.01358 -0.01356 1.15283 D30 -3.07030 -0.00328 0.00000 -0.00788 -0.00795 -3.07824 D31 -2.55876 0.00145 0.00000 0.00508 0.00507 -2.55368 D32 1.58167 0.00017 0.00000 0.00067 0.00056 1.58223 D33 -0.45373 -0.00256 0.00000 -0.00721 -0.00721 -0.46095 D34 0.97391 0.00713 0.00000 0.01929 0.01936 0.99327 D35 -1.16885 0.00585 0.00000 0.01488 0.01485 -1.15400 D36 3.07893 0.00312 0.00000 0.00701 0.00707 3.08600 D37 0.49128 0.00223 0.00000 0.00878 0.00872 0.50000 D38 2.61842 0.00192 0.00000 0.00727 0.00718 2.62560 D39 -1.70332 0.00940 0.00000 0.02578 0.02592 -1.67740 D40 -1.63416 -0.00445 0.00000 -0.00937 -0.00941 -1.64358 D41 0.49298 -0.00477 0.00000 -0.01088 -0.01096 0.48202 D42 2.45443 0.00271 0.00000 0.00764 0.00779 2.46221 D43 2.62339 -0.00317 0.00000 -0.00701 -0.00707 2.61632 D44 -1.53265 -0.00348 0.00000 -0.00852 -0.00861 -1.54127 D45 0.42880 0.00399 0.00000 0.00999 0.01013 0.43892 D46 -0.48442 -0.00183 0.00000 -0.00772 -0.00766 -0.49208 D47 -2.60301 -0.00158 0.00000 -0.00643 -0.00633 -2.60934 D48 1.72565 -0.00955 0.00000 -0.02627 -0.02642 1.69924 D49 1.64072 0.00476 0.00000 0.01021 0.01024 1.65097 D50 -0.47787 0.00502 0.00000 0.01150 0.01157 -0.46629 D51 -2.43239 -0.00296 0.00000 -0.00834 -0.00851 -2.44090 D52 -2.62139 0.00358 0.00000 0.00827 0.00832 -2.61306 D53 1.54321 0.00383 0.00000 0.00956 0.00965 1.55286 D54 -0.41131 -0.00415 0.00000 -0.01029 -0.01043 -0.42174 D55 -0.03791 -0.00469 0.00000 -0.01154 -0.01163 -0.04954 D56 -2.43667 0.00255 0.00000 0.00738 0.00733 -2.42934 D57 1.91708 -0.00017 0.00000 0.00012 0.00006 1.91714 D58 -2.17345 -0.00519 0.00000 -0.01332 -0.01337 -2.18681 D59 1.71098 0.00205 0.00000 0.00560 0.00560 1.71657 D60 -0.21846 -0.00067 0.00000 -0.00166 -0.00168 -0.22013 D61 2.11271 -0.00400 0.00000 -0.01076 -0.01070 2.10201 D62 -0.28605 0.00324 0.00000 0.00816 0.00826 -0.27779 D63 -2.21549 0.00052 0.00000 0.00090 0.00099 -2.21449 D64 0.03501 0.00431 0.00000 0.01070 0.01079 0.04580 D65 2.43928 -0.00195 0.00000 -0.00627 -0.00620 2.43308 D66 -1.92458 0.00024 0.00000 -0.00005 0.00001 -1.92457 D67 2.16376 0.00489 0.00000 0.01287 0.01291 2.17667 D68 -1.71515 -0.00136 0.00000 -0.00409 -0.00408 -1.71923 D69 0.20417 0.00082 0.00000 0.00212 0.00213 0.20630 D70 -2.13379 0.00395 0.00000 0.01105 0.01096 -2.12282 D71 0.27049 -0.00231 0.00000 -0.00592 -0.00603 0.26446 D72 2.18981 -0.00012 0.00000 0.00030 0.00019 2.18999 D73 -1.04399 -0.00094 0.00000 -0.00301 -0.00293 -1.04692 D74 1.11127 -0.00139 0.00000 -0.00407 -0.00399 1.10728 D75 -3.13569 -0.00255 0.00000 -0.00677 -0.00681 3.14069 D76 2.80654 0.00240 0.00000 0.00652 0.00652 2.81306 D77 -1.32138 0.00195 0.00000 0.00546 0.00546 -1.31593 D78 0.71484 0.00078 0.00000 0.00277 0.00264 0.71748 D79 0.88885 0.00078 0.00000 0.00185 0.00189 0.89074 D80 3.04411 0.00033 0.00000 0.00079 0.00083 3.04494 D81 -1.20285 -0.00083 0.00000 -0.00191 -0.00199 -1.20484 D82 3.11732 0.00191 0.00000 0.00503 0.00507 3.12239 D83 -1.06755 0.00065 0.00000 0.00218 0.00230 -1.06525 D84 1.03556 0.00052 0.00000 0.00069 0.00065 1.03621 D85 0.95922 0.00460 0.00000 0.01193 0.01205 0.97126 D86 3.05753 0.00333 0.00000 0.00908 0.00928 3.06681 D87 -1.12254 0.00320 0.00000 0.00760 0.00763 -1.11492 D88 -1.03021 -0.00279 0.00000 -0.00646 -0.00662 -1.03683 D89 1.06811 -0.00406 0.00000 -0.00931 -0.00938 1.05872 D90 -3.11197 -0.00419 0.00000 -0.01079 -0.01104 -3.12301 D91 -3.10225 -0.00015 0.00000 -0.00052 -0.00043 -3.10269 D92 1.06960 0.00649 0.00000 0.01437 0.01489 1.08449 D93 -0.97480 -0.00592 0.00000 -0.01255 -0.01316 -0.98796 Item Value Threshold Converged? Maximum Force 0.077121 0.002500 NO RMS Force 0.013843 0.001667 NO Maximum Displacement 0.267168 0.010000 NO RMS Displacement 0.057020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.809489 0.000000 3 O 1.546252 2.660707 0.000000 4 O 1.540831 2.681637 2.568560 0.000000 5 O 1.544562 2.685144 2.575278 2.582635 0.000000 6 C 2.754427 1.538827 3.164547 4.027172 3.078659 7 N 4.143012 2.594997 4.433447 5.265135 4.541483 8 C 4.728505 3.047185 4.913038 5.575507 5.490262 9 C 5.246033 3.748551 5.686324 6.381397 5.305906 10 C 6.131905 4.537609 6.090781 7.044331 6.855464 11 C 6.564372 5.064048 6.767825 7.735357 6.703632 12 N 6.942390 5.376833 6.948825 8.015533 7.385374 13 C 7.871482 6.471415 7.626499 9.039602 8.302398 14 C 8.892344 7.461080 8.557221 9.942410 9.501754 15 O 9.805648 8.512595 9.309040 10.935023 10.365965 16 H 2.401737 1.093268 3.593893 2.855333 2.978248 17 H 2.354225 1.092029 2.801898 2.877833 3.583937 18 H 2.804332 2.152046 2.664644 4.231173 3.177870 19 H 2.970322 2.133539 3.622896 4.277661 2.720214 20 H 4.998258 3.208890 5.451911 5.615913 5.758123 21 H 4.291418 2.793025 4.275742 5.037461 5.305797 22 H 5.523709 3.924667 6.204969 6.469575 5.570206 23 H 5.214645 3.989302 5.680387 6.464178 4.968388 24 H 6.827217 5.163909 6.860028 7.569268 7.643476 25 H 6.204741 4.802715 5.891496 7.147753 7.031908 26 H 7.383882 5.825554 7.723103 8.486471 7.443839 27 H 6.836550 5.532207 6.902804 8.138052 6.833768 28 H 7.670094 6.008320 7.787280 8.644939 8.123981 29 H 7.421200 6.204589 7.004497 8.665971 7.844561 30 H 8.554994 7.173314 8.370362 9.784373 8.822697 31 H 9.515132 7.969660 9.316700 10.501545 10.109103 32 H 8.528954 7.124651 8.127627 9.478431 9.299136 33 H 10.470600 9.161542 9.941906 11.530329 11.121255 6 7 8 9 10 6 C 0.000000 7 N 1.484908 0.000000 8 C 2.564093 1.459991 0.000000 9 C 2.552327 1.461334 2.456799 0.000000 10 C 3.819376 2.494238 1.545297 2.960805 0.000000 11 C 3.813899 2.496917 2.960278 1.546922 2.594581 12 N 4.321812 2.885926 2.620459 2.622542 1.508790 13 C 5.310994 4.021985 3.828876 3.820421 2.521284 14 C 6.482766 5.177700 4.606975 5.141593 3.085502 15 O 7.445640 6.246510 5.822861 6.199247 4.357094 16 H 2.183890 2.974549 3.379900 3.836077 4.917424 17 H 2.201729 2.841212 2.758028 4.170436 4.199246 18 H 1.094095 2.072990 3.028678 3.180436 4.038491 19 H 1.093699 2.129472 3.433980 2.609684 4.615297 20 H 3.076213 2.104315 1.099793 2.768791 2.187563 21 H 2.673952 2.106614 1.091731 3.394045 2.136474 22 H 3.066496 2.106713 2.770842 1.100303 3.409087 23 H 2.650697 2.107245 3.393993 1.092765 3.937367 24 H 4.671684 3.361812 2.155718 3.728914 1.093910 25 H 4.103750 3.009603 2.138072 3.718631 1.092890 26 H 4.662274 3.360416 3.719839 2.156293 3.303746 27 H 4.114970 3.029620 3.733335 2.147341 3.322832 28 H 5.072516 3.591505 3.143318 3.143826 2.006984 29 H 4.988265 3.908132 3.887631 3.942205 2.792290 30 H 5.901439 4.627843 4.655977 4.105954 3.456963 31 H 7.041264 5.640269 4.992738 5.428160 3.470118 32 H 6.322084 5.089401 4.283191 5.340260 2.791291 33 H 8.188786 6.978711 6.400812 6.999357 4.897793 11 12 13 14 15 11 C 0.000000 12 N 1.510204 0.000000 13 C 2.507353 1.499388 0.000000 14 C 3.875006 2.558597 1.536558 0.000000 15 O 4.874517 3.754829 2.385210 1.420675 0.000000 16 H 5.260221 5.688598 6.936363 7.931697 9.076266 17 H 5.290262 5.293923 6.352240 7.148236 8.223808 18 H 4.163714 4.536559 5.253117 6.407274 7.209316 19 H 4.007869 4.844897 5.834169 7.136509 8.061782 20 H 3.405209 3.164081 4.536168 5.208556 6.526425 21 H 3.934386 3.449698 4.427493 5.038935 6.166700 22 H 2.187142 3.167314 4.529675 5.720141 6.888495 23 H 2.146352 3.457938 4.422002 5.863861 6.772648 24 H 3.310414 2.106686 3.053453 3.164321 4.540907 25 H 3.312780 2.144594 2.534970 2.874668 3.951741 26 H 1.094122 2.104294 3.037874 4.239560 5.250069 27 H 1.093301 2.149138 2.515766 4.030450 4.748323 28 H 2.003157 1.023638 1.997656 2.615317 3.913377 29 H 2.873787 2.126939 1.094349 2.163729 2.596900 30 H 2.618541 2.132756 1.094361 2.126828 2.583220 31 H 4.100336 2.835045 2.175132 1.097619 2.073285 32 H 4.304411 2.843367 2.191254 1.095279 2.057626 33 H 5.696705 4.466727 3.222924 1.930444 0.973880 16 17 18 19 20 16 H 0.000000 17 H 1.764870 0.000000 18 H 3.061692 2.595373 0.000000 19 H 2.437314 3.065898 1.747716 0.000000 20 H 3.192211 2.913516 3.790899 3.807856 0.000000 21 H 3.342763 2.174853 2.906792 3.715987 1.759929 22 H 3.703627 4.355306 3.922383 3.028324 2.630161 23 H 4.093030 4.629953 3.170208 2.292949 3.759424 24 H 5.408955 4.698442 4.993552 5.475532 2.326495 25 H 5.378980 4.347654 4.042812 4.999526 2.981653 26 H 5.851906 6.083890 5.139242 4.729917 3.900434 27 H 5.846195 5.844020 4.244271 4.186192 4.344476 28 H 6.176207 5.890462 5.418416 5.556184 3.379174 29 H 6.816512 6.102996 4.716571 5.535419 4.784835 30 H 7.577639 7.177409 5.873516 6.257967 5.290547 31 H 8.313046 7.661638 7.110746 7.651054 5.391881 32 H 7.640103 6.667263 6.217469 7.108339 4.889484 33 H 9.720242 8.782582 7.960070 8.865215 7.044658 21 22 23 24 25 21 H 0.000000 22 H 3.762951 0.000000 23 H 4.203184 1.756605 0.000000 24 H 2.641730 3.915548 4.779530 0.000000 25 H 2.230771 4.336919 4.565988 1.742111 0.000000 26 H 4.768871 2.320660 2.655256 3.753956 4.144710 27 H 4.580719 2.982981 2.249804 4.155612 3.782157 28 H 4.029735 3.380997 4.035402 2.074553 2.784568 29 H 4.302108 4.833473 4.393301 3.557680 2.473733 30 H 5.362833 4.779274 4.537054 3.948747 3.604961 31 H 5.543268 5.825940 6.210441 3.268556 3.535030 32 H 4.512944 5.899874 6.151546 2.738004 2.337917 33 H 6.672423 7.630681 7.638822 4.903579 4.444970 26 27 28 29 30 26 H 0.000000 27 H 1.736947 0.000000 28 H 2.062679 2.776812 0.000000 29 H 3.653012 2.613818 2.912810 0.000000 30 H 2.869131 2.358129 2.392900 1.755475 0.000000 31 H 4.193383 4.402943 2.470493 3.073784 2.464443 32 H 4.799870 4.593407 2.977292 2.548087 3.058085 33 H 6.027078 5.660567 4.503416 3.481494 3.474906 31 32 33 31 H 0.000000 32 H 1.777531 0.000000 33 H 2.303781 2.250812 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.907075 -0.427181 -0.168053 2 6 0 -2.399373 0.114129 0.673415 3 8 0 -3.494275 -1.713282 -0.920674 4 8 0 -4.941503 -0.696265 0.941773 5 8 0 -4.303466 0.723498 -1.119097 6 6 0 -1.328368 0.523024 -0.353104 7 7 0 0.064518 0.715449 0.124175 8 6 0 0.588078 -0.052203 1.250305 9 6 0 0.753117 1.981345 -0.118383 10 6 0 2.093369 -0.364279 1.093286 11 6 0 2.270371 1.785907 -0.347972 12 7 0 2.942592 0.600738 0.303342 13 6 0 3.944617 -0.064556 -0.591920 14 6 0 4.964368 -0.957870 0.131342 15 8 0 5.812622 -1.523673 -0.857925 16 1 0 -2.639882 0.945661 1.341207 17 1 0 -2.085271 -0.729084 1.292173 18 1 0 -1.277920 -0.248545 -1.127171 19 1 0 -1.689617 1.427374 -0.850927 20 1 0 0.403976 0.490902 2.188754 21 1 0 0.070963 -1.010178 1.332477 22 1 0 0.580156 2.668123 0.723689 23 1 0 0.345889 2.471529 -1.006088 24 1 0 2.535455 -0.436391 2.091283 25 1 0 2.169337 -1.366710 0.664604 26 1 0 2.789156 2.679193 0.012590 27 1 0 2.442301 1.772233 -1.427583 28 1 0 3.527315 1.038049 1.020764 29 1 0 3.416118 -0.652131 -1.348917 30 1 0 4.519181 0.695810 -1.129828 31 1 0 5.554254 -0.362771 0.840327 32 1 0 4.472979 -1.765042 0.685098 33 1 0 6.424958 -2.111630 -0.380646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2826528 0.1662907 0.1596500 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1192.7308491753 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.05740677 A.U. after 13 cycles Convg = 0.7973D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051478394 RMS 0.008081564 Step number 2 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00257 0.00316 0.00330 Eigenvalues --- 0.00344 0.00445 0.00727 0.00906 0.01375 Eigenvalues --- 0.02063 0.02106 0.02809 0.03269 0.03418 Eigenvalues --- 0.03681 0.03702 0.04078 0.04726 0.04738 Eigenvalues --- 0.04758 0.04763 0.05088 0.05209 0.05244 Eigenvalues --- 0.05269 0.05649 0.05659 0.05759 0.07924 Eigenvalues --- 0.08193 0.08659 0.09169 0.09224 0.09238 Eigenvalues --- 0.09262 0.09572 0.09833 0.10114 0.10158 Eigenvalues --- 0.11189 0.11227 0.11859 0.12445 0.12836 Eigenvalues --- 0.13385 0.13596 0.15933 0.17699 0.19179 Eigenvalues --- 0.19385 0.20312 0.21848 0.21905 0.22003 Eigenvalues --- 0.22204 0.22673 0.24830 0.25000 0.25115 Eigenvalues --- 0.26653 0.27319 0.27517 0.27837 0.28751 Eigenvalues --- 0.31357 0.31813 0.32396 0.32667 0.32960 Eigenvalues --- 0.33620 0.34217 0.34243 0.34291 0.34310 Eigenvalues --- 0.34317 0.34380 0.34396 0.34402 0.34411 Eigenvalues --- 0.34438 0.34523 0.34632 0.34665 0.34682 Eigenvalues --- 0.34780 0.34942 0.40606 0.41952 0.43843 Eigenvalues --- 0.51361 0.52952 0.533161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.649 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.28475 -1.28475 Cosine: 0.649 > 0.500 Length: 1.537 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.05396526 RMS(Int)= 0.00092826 Iteration 2 RMS(Cart)= 0.00155648 RMS(Int)= 0.00026082 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00026082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41944 0.00553 0.00045 0.00904 0.00949 3.42893 R2 2.92199 -0.04767 -0.02226 -0.00892 -0.03118 2.89081 R3 2.91175 -0.05148 -0.02340 -0.01021 -0.03361 2.87814 R4 2.91880 -0.04806 -0.02238 -0.00892 -0.03131 2.88749 R5 2.90796 -0.00800 -0.00658 -0.00012 -0.00670 2.90126 R6 2.06598 0.00122 0.00084 0.00012 0.00097 2.06694 R7 2.06364 0.00163 0.00150 -0.00051 0.00099 2.06463 R8 2.80607 -0.00357 -0.00456 0.00334 -0.00122 2.80485 R9 2.06754 0.00186 0.00145 -0.00010 0.00134 2.06888 R10 2.06679 -0.00025 0.00003 -0.00039 -0.00036 2.06643 R11 2.75898 -0.01636 -0.01110 -0.00550 -0.01659 2.74240 R12 2.76152 -0.01705 -0.01142 -0.00578 -0.01717 2.74435 R13 2.92019 -0.00290 -0.00220 -0.00068 -0.00289 2.91730 R14 2.07831 0.00492 0.00312 0.00101 0.00413 2.08244 R15 2.06307 -0.00051 -0.00039 0.00001 -0.00038 2.06270 R16 2.92326 -0.00389 -0.00302 -0.00055 -0.00357 2.91969 R17 2.07927 0.00559 0.00348 0.00126 0.00474 2.08401 R18 2.06503 -0.00079 -0.00087 0.00049 -0.00038 2.06465 R19 2.85120 0.00648 0.00380 0.00577 0.00955 2.86075 R20 2.06719 0.00015 0.00017 -0.00010 0.00007 2.06726 R21 2.06526 -0.00102 -0.00073 -0.00007 -0.00079 2.06447 R22 2.85387 0.00598 0.00341 0.00591 0.00930 2.86317 R23 2.06759 0.00031 0.00024 -0.00001 0.00023 2.06782 R24 2.06604 -0.00118 -0.00092 0.00006 -0.00086 2.06518 R25 2.83343 -0.00008 -0.00173 0.00309 0.00136 2.83479 R26 1.93440 0.00027 0.00025 -0.00010 0.00014 1.93454 R27 2.90367 -0.00576 -0.00531 0.00112 -0.00419 2.89948 R28 2.06802 -0.00057 -0.00031 -0.00021 -0.00052 2.06750 R29 2.06804 -0.00019 0.00001 -0.00027 -0.00027 2.06778 R30 2.68469 -0.00349 -0.00162 -0.00121 -0.00283 2.68186 R31 2.07420 0.00403 0.00312 -0.00020 0.00292 2.07712 R32 2.06978 0.00268 0.00236 -0.00065 0.00171 2.07149 R33 1.84037 -0.00413 -0.00326 0.00113 -0.00213 1.83824 A1 1.82629 -0.01949 -0.02090 0.01131 -0.01064 1.81565 A2 1.85112 -0.01981 -0.01992 0.00844 -0.01250 1.83862 A3 1.85179 -0.02315 -0.02237 0.00636 -0.01715 1.83464 A4 1.96553 0.01830 0.02059 -0.00590 0.01354 1.97907 A5 1.96975 0.01671 0.01916 -0.00835 0.00937 1.97912 A6 1.98374 0.01777 0.01966 -0.00778 0.01050 1.99424 A7 1.92750 -0.00755 -0.00784 0.00130 -0.00653 1.92097 A8 1.90528 0.00069 0.00067 -0.00209 -0.00140 1.90388 A9 1.84644 0.00203 0.00196 -0.00115 0.00082 1.84726 A10 1.93743 0.00344 0.00361 -0.00054 0.00304 1.94047 A11 1.96380 0.00201 0.00218 -0.00053 0.00163 1.96543 A12 1.88018 -0.00056 -0.00051 0.00295 0.00240 1.88258 A13 2.06335 -0.00946 -0.00944 0.00095 -0.00855 2.05480 A14 1.89300 -0.00210 -0.00171 0.00207 0.00044 1.89344 A15 1.86865 0.00509 0.00469 -0.00509 -0.00057 1.86808 A16 1.84994 0.00931 0.00849 0.00944 0.01796 1.86791 A17 1.92728 -0.00186 -0.00097 -0.01083 -0.01188 1.91540 A18 1.85076 -0.00029 -0.00038 0.00437 0.00403 1.85479 A19 2.11316 -0.00344 -0.00280 -0.00025 -0.00333 2.10983 A20 2.09545 -0.00196 -0.00118 -0.00094 -0.00242 2.09303 A21 1.99821 0.00398 0.00277 -0.01714 -0.01511 1.98311 A22 1.95749 0.00225 0.00100 -0.01023 -0.00974 1.94775 A23 1.91611 0.00483 0.00401 0.01330 0.01744 1.93355 A24 1.92791 -0.00353 -0.00319 -0.00103 -0.00412 1.92379 A25 1.92783 -0.00286 -0.00163 -0.00120 -0.00272 1.92511 A26 1.86695 -0.00178 -0.00109 -0.00129 -0.00226 1.86468 A27 1.86482 0.00077 0.00073 0.00051 0.00118 1.86600 A28 1.95775 0.00314 0.00159 -0.00962 -0.00851 1.94924 A29 1.91728 0.00464 0.00391 0.01345 0.01750 1.93478 A30 1.92604 -0.00375 -0.00325 -0.00200 -0.00516 1.92087 A31 1.92476 -0.00346 -0.00211 -0.00168 -0.00370 1.92106 A32 1.87719 -0.00229 -0.00158 -0.00146 -0.00293 1.87425 A33 1.85785 0.00144 0.00128 0.00152 0.00273 1.86059 A34 2.06271 -0.00690 -0.00519 -0.00598 -0.01177 2.05093 A35 1.89050 0.00353 0.00249 0.00699 0.00957 1.90007 A36 1.86795 0.00754 0.00588 0.00528 0.01111 1.87907 A37 1.86748 0.00083 0.00092 -0.00243 -0.00122 1.86626 A38 1.92002 -0.00518 -0.00421 -0.01148 -0.01549 1.90453 A39 1.84346 0.00099 0.00078 0.00974 0.01027 1.85373 A40 2.06204 -0.00706 -0.00524 -0.00614 -0.01196 2.05008 A41 1.88915 0.00369 0.00256 0.00866 0.01130 1.90045 A42 1.87798 0.00778 0.00596 0.00453 0.01038 1.88836 A43 1.86245 0.00087 0.00093 -0.00207 -0.00086 1.86160 A44 1.92417 -0.00556 -0.00446 -0.01299 -0.01726 1.90691 A45 1.83492 0.00119 0.00101 0.01044 0.01119 1.84611 A46 2.06826 0.00163 0.00206 -0.00405 -0.00283 2.06543 A47 1.98773 -0.00167 -0.00184 -0.00952 -0.01142 1.97631 A48 1.80063 0.00114 0.00081 0.01256 0.01347 1.81410 A49 1.96944 -0.00346 -0.00305 -0.01115 -0.01423 1.95522 A50 1.79390 0.00160 0.00122 0.01203 0.01337 1.80727 A51 1.79906 0.00203 0.00187 0.00917 0.01111 1.81017 A52 2.00471 -0.00617 -0.00707 0.00203 -0.00504 1.99968 A53 1.90553 -0.00011 0.00049 -0.00501 -0.00449 1.90104 A54 1.91353 -0.00300 -0.00221 -0.00686 -0.00901 1.90451 A55 1.91129 0.00336 0.00340 0.00160 0.00493 1.91622 A56 1.86175 0.00588 0.00580 0.00257 0.00828 1.87003 A57 1.86147 0.00058 0.00021 0.00623 0.00631 1.86778 A58 1.87552 -0.01624 -0.01431 -0.00083 -0.01513 1.86039 A59 1.92357 0.00131 0.00082 -0.00217 -0.00130 1.92227 A60 1.94839 0.00079 0.00016 -0.00001 0.00025 1.94863 A61 1.92285 0.00683 0.00628 -0.00004 0.00610 1.92895 A62 1.90332 0.00908 0.00833 0.00366 0.01189 1.91521 A63 1.89030 -0.00148 -0.00086 -0.00053 -0.00152 1.88879 A64 1.84897 0.00649 0.00342 0.00891 0.01233 1.86130 D1 1.14106 -0.00142 -0.00140 -0.00720 -0.00852 1.13253 D2 -3.00741 -0.00156 -0.00155 -0.00841 -0.00986 -3.01727 D3 -0.98848 -0.00082 -0.00081 -0.00659 -0.00731 -0.99580 D4 -3.06061 0.00099 0.00092 -0.00464 -0.00380 -3.06440 D5 -0.92588 0.00085 0.00077 -0.00585 -0.00513 -0.93102 D6 1.09304 0.00159 0.00151 -0.00403 -0.00258 1.09046 D7 -0.94558 -0.00038 -0.00032 -0.00608 -0.00644 -0.95202 D8 1.18914 -0.00052 -0.00047 -0.00729 -0.00777 1.18136 D9 -3.07512 0.00022 0.00027 -0.00547 -0.00523 -3.08035 D10 -2.91575 -0.00361 -0.00297 -0.03605 -0.03905 -2.95480 D11 -0.81112 0.00044 0.00030 -0.02106 -0.02076 -0.83188 D12 1.17907 0.00164 0.00140 -0.01754 -0.01614 1.16293 D13 1.25170 -0.00168 -0.00098 -0.03393 -0.03491 1.21679 D14 -2.92686 0.00237 0.00229 -0.01894 -0.01661 -2.94347 D15 -0.93667 0.00357 0.00339 -0.01542 -0.01200 -0.94866 D16 -0.85690 -0.00481 -0.00433 -0.03697 -0.04133 -0.89823 D17 1.24772 -0.00076 -0.00105 -0.02198 -0.02303 1.22470 D18 -3.04527 0.00044 0.00005 -0.01845 -0.01842 -3.06368 D19 0.53624 0.00005 -0.00013 0.04037 0.04004 0.57628 D20 -2.17301 0.00291 0.00252 0.09381 0.09630 -2.07670 D21 -1.59042 0.00162 0.00140 0.02935 0.03069 -1.55973 D22 1.98352 0.00448 0.00405 0.08279 0.08696 2.07048 D23 2.69571 -0.00215 -0.00222 0.02438 0.02215 2.71786 D24 -0.01354 0.00070 0.00043 0.07782 0.07842 0.06488 D25 2.55411 -0.00178 -0.00164 -0.00288 -0.00452 2.54959 D26 -1.57888 -0.00040 -0.00019 -0.00196 -0.00230 -1.58119 D27 0.47323 0.00137 0.00126 0.00614 0.00733 0.48056 D28 -0.99735 -0.00575 -0.00495 -0.05004 -0.05476 -1.05211 D29 1.15283 -0.00437 -0.00350 -0.04912 -0.05254 1.10030 D30 -3.07824 -0.00259 -0.00205 -0.04102 -0.04290 -3.12114 D31 -2.55368 0.00151 0.00131 0.00315 0.00445 -2.54923 D32 1.58223 0.00043 0.00015 0.00231 0.00258 1.58481 D33 -0.46095 -0.00188 -0.00186 -0.00644 -0.00825 -0.46920 D34 0.99327 0.00583 0.00500 0.04956 0.05434 1.04761 D35 -1.15400 0.00475 0.00384 0.04872 0.05247 -1.10153 D36 3.08600 0.00244 0.00183 0.03997 0.04164 3.12765 D37 0.50000 0.00246 0.00225 0.05640 0.05853 0.55853 D38 2.62560 0.00156 0.00185 0.05467 0.05633 2.68193 D39 -1.67740 0.00811 0.00670 0.07188 0.07865 -1.59874 D40 -1.64358 -0.00329 -0.00243 0.04735 0.04491 -1.59867 D41 0.48202 -0.00420 -0.00283 0.04561 0.04271 0.52473 D42 2.46221 0.00236 0.00201 0.06282 0.06503 2.52725 D43 2.61632 -0.00172 -0.00183 0.04810 0.04620 2.66252 D44 -1.54127 -0.00263 -0.00223 0.04636 0.04400 -1.49727 D45 0.43892 0.00393 0.00262 0.06357 0.06632 0.50524 D46 -0.49208 -0.00210 -0.00198 -0.05517 -0.05703 -0.54911 D47 -2.60934 -0.00128 -0.00164 -0.05519 -0.05663 -2.66597 D48 1.69924 -0.00830 -0.00683 -0.07373 -0.08066 1.61858 D49 1.65097 0.00357 0.00265 -0.04581 -0.04316 1.60780 D50 -0.46629 0.00439 0.00299 -0.04583 -0.04276 -0.50906 D51 -2.44090 -0.00263 -0.00220 -0.06438 -0.06679 -2.50769 D52 -2.61306 0.00216 0.00215 -0.04572 -0.04350 -2.65656 D53 1.55286 0.00298 0.00249 -0.04574 -0.04310 1.50976 D54 -0.42174 -0.00404 -0.00270 -0.06429 -0.06713 -0.48887 D55 -0.04954 -0.00375 -0.00301 -0.06345 -0.06650 -0.11605 D56 -2.42934 0.00211 0.00189 -0.02810 -0.02627 -2.45561 D57 1.91714 -0.00021 0.00001 -0.04192 -0.04197 1.87517 D58 -2.18681 -0.00430 -0.00345 -0.06656 -0.07000 -2.25681 D59 1.71657 0.00156 0.00145 -0.03121 -0.02976 1.68681 D60 -0.22013 -0.00076 -0.00043 -0.04503 -0.04546 -0.26560 D61 2.10201 -0.00333 -0.00276 -0.07097 -0.07371 2.02831 D62 -0.27779 0.00253 0.00214 -0.03562 -0.03347 -0.31126 D63 -2.21449 0.00021 0.00026 -0.04945 -0.04917 -2.26366 D64 0.04580 0.00342 0.00279 0.06276 0.06559 0.11139 D65 2.43308 -0.00167 -0.00160 0.02838 0.02688 2.45996 D66 -1.92457 0.00015 0.00000 0.04096 0.04102 -1.88354 D67 2.17667 0.00416 0.00334 0.06832 0.07162 2.24829 D68 -1.71923 -0.00094 -0.00105 0.03395 0.03291 -1.68632 D69 0.20630 0.00088 0.00055 0.04652 0.04706 0.25336 D70 -2.12282 0.00330 0.00283 0.07310 0.07586 -2.04697 D71 0.26446 -0.00180 -0.00156 0.03872 0.03715 0.30161 D72 2.18999 0.00002 0.00005 0.05130 0.05129 2.24129 D73 -1.04692 -0.00129 -0.00076 -0.02298 -0.02374 -1.07066 D74 1.10728 -0.00141 -0.00103 -0.02334 -0.02437 1.08291 D75 3.14069 -0.00247 -0.00176 -0.02260 -0.02440 3.11629 D76 2.81306 0.00204 0.00168 0.00724 0.00895 2.82201 D77 -1.31593 0.00191 0.00141 0.00688 0.00832 -1.30761 D78 0.71748 0.00085 0.00068 0.00762 0.00829 0.72577 D79 0.89074 0.00050 0.00049 -0.00710 -0.00659 0.88415 D80 3.04494 0.00037 0.00021 -0.00745 -0.00722 3.03772 D81 -1.20484 -0.00069 -0.00051 -0.00671 -0.00725 -1.21209 D82 3.12239 0.00158 0.00131 0.03900 0.04032 -3.12048 D83 -1.06525 0.00075 0.00060 0.03719 0.03784 -1.02741 D84 1.03621 0.00029 0.00017 0.03505 0.03521 1.07141 D85 0.97126 0.00358 0.00311 0.04288 0.04604 1.01730 D86 3.06681 0.00274 0.00240 0.04107 0.04356 3.11037 D87 -1.11492 0.00229 0.00197 0.03893 0.04093 -1.07399 D88 -1.03683 -0.00189 -0.00171 0.03343 0.03164 -1.00518 D89 1.05872 -0.00273 -0.00242 0.03162 0.02916 1.08789 D90 -3.12301 -0.00318 -0.00285 0.02948 0.02653 -3.09647 D91 -3.10269 -0.00017 -0.00011 -0.00005 -0.00012 -3.10281 D92 1.08449 0.00417 0.00385 0.00311 0.00714 1.09163 D93 -0.98796 -0.00362 -0.00340 0.00156 -0.00207 -0.99003 Item Value Threshold Converged? Maximum Force 0.051478 0.002500 NO RMS Force 0.008082 0.001667 NO Maximum Displacement 0.201101 0.010000 NO RMS Displacement 0.054129 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814514 0.000000 3 O 1.529752 2.641663 0.000000 4 O 1.523047 2.659848 2.551445 0.000000 5 O 1.527996 2.659575 2.555622 2.562607 0.000000 6 C 2.749712 1.535280 3.133839 3.998923 3.048564 7 N 4.140658 2.584733 4.423242 5.234713 4.501900 8 C 4.730306 3.037148 4.908819 5.552993 5.451333 9 C 5.204143 3.692301 5.660845 6.295061 5.228475 10 C 6.138540 4.527990 6.101170 7.029875 6.815396 11 C 6.539381 5.024413 6.766847 7.672541 6.629428 12 N 6.951001 5.361408 6.982695 7.990638 7.343451 13 C 7.905410 6.473052 7.696317 9.046946 8.279546 14 C 8.936919 7.469531 8.638100 9.965904 9.487315 15 O 9.882565 8.542864 9.436819 10.997436 10.374903 16 H 2.405541 1.093779 3.575231 2.836275 2.948681 17 H 2.359741 1.092555 2.789052 2.857345 3.561182 18 H 2.806040 2.149790 2.638041 4.207410 3.170821 19 H 2.953865 2.129881 3.577615 4.243916 2.677751 20 H 4.992974 3.196659 5.435968 5.580307 5.718183 21 H 4.309576 2.799286 4.280002 5.041034 5.284208 22 H 5.470055 3.859355 6.162659 6.360660 5.493508 23 H 5.158830 3.921834 5.652419 6.361185 4.874628 24 H 6.831963 5.158760 6.855890 7.552770 7.609581 25 H 6.222162 4.803298 5.913276 7.164488 6.988267 26 H 7.356480 5.791944 7.719006 8.419377 7.362876 27 H 6.793419 5.474059 6.881748 8.061121 6.746713 28 H 7.657316 5.973687 7.801221 8.592828 8.062526 29 H 7.469502 6.215674 7.091139 8.693395 7.836248 30 H 8.569619 7.156057 8.428471 9.767438 8.779128 31 H 9.518420 7.938809 9.357585 10.474627 10.057730 32 H 8.589082 7.152747 8.212032 9.527024 9.300737 33 H 10.562147 9.207185 10.080608 11.612904 11.142827 6 7 8 9 10 6 C 0.000000 7 N 1.484264 0.000000 8 C 2.553504 1.451214 0.000000 9 C 2.542140 1.452245 2.429838 0.000000 10 C 3.801745 2.477608 1.543769 2.950331 0.000000 11 C 3.797031 2.480761 2.950536 1.545035 2.600956 12 N 4.316157 2.874624 2.614169 2.615670 1.513842 13 C 5.306216 4.006338 3.826332 3.815673 2.516698 14 C 6.477703 5.161782 4.606255 5.130701 3.082649 15 O 7.449656 6.232209 5.831782 6.181113 4.357446 16 H 2.183321 2.950857 3.359014 3.740814 4.892234 17 H 2.200130 2.844920 2.764336 4.131671 4.211460 18 H 1.094806 2.086405 3.019783 3.215518 4.027430 19 H 1.093510 2.120239 3.420535 2.589326 4.587964 20 H 3.081041 2.110766 1.101978 2.732341 2.185867 21 H 2.658621 2.095877 1.091532 3.369717 2.133288 22 H 3.072048 2.113177 2.734577 1.102811 3.389056 23 H 2.635197 2.095489 3.369103 1.092563 3.930819 24 H 4.665055 3.362878 2.161506 3.739735 1.093946 25 H 4.059501 2.964469 2.144792 3.679655 1.092469 26 H 4.657429 3.363097 3.732477 2.163118 3.333927 27 H 4.070545 2.983793 3.694120 2.153120 3.290859 28 H 5.059691 3.577556 3.129809 3.130147 2.021486 29 H 4.980094 3.884816 3.879519 3.935788 2.769335 30 H 5.886076 4.602444 4.643444 4.092359 3.451074 31 H 7.012926 5.603923 4.962411 5.397823 3.449371 32 H 6.324654 5.084739 4.299997 5.340367 2.800787 33 H 8.202738 6.976239 6.425194 6.991083 4.913613 11 12 13 14 15 11 C 0.000000 12 N 1.515127 0.000000 13 C 2.500134 1.500108 0.000000 14 C 3.868535 2.553203 1.534339 0.000000 15 O 4.846171 3.740629 2.368941 1.419180 0.000000 16 H 5.181374 5.636361 6.898952 7.903793 9.063351 17 H 5.277266 5.304208 6.385593 7.189075 8.294724 18 H 4.191186 4.566970 5.289220 6.434369 7.254779 19 H 3.966086 4.818058 5.799104 7.104210 8.027372 20 H 3.385148 3.136987 4.515090 5.187023 6.512289 21 H 3.929496 3.454475 4.441863 5.057038 6.206442 22 H 2.184648 3.139925 4.506924 5.685971 6.846383 23 H 2.142354 3.461304 4.432123 5.867729 6.769670 24 H 3.339528 2.110184 3.034126 3.131109 4.510394 25 H 3.282185 2.137450 2.515031 2.887485 3.968921 26 H 1.094242 2.108007 3.014604 4.222954 5.193695 27 H 1.092845 2.140593 2.490556 4.007201 4.700418 28 H 2.017514 1.023714 2.006619 2.616349 3.899359 29 H 2.856382 2.124088 1.094073 2.165176 2.602676 30 H 2.599678 2.126728 1.094220 2.131045 2.556594 31 H 4.087618 2.811503 2.173385 1.099164 2.077467 32 H 4.310396 2.852135 2.190152 1.096184 2.065481 33 H 5.680853 4.464337 3.214342 1.936797 0.972753 16 17 18 19 20 16 H 0.000000 17 H 1.767255 0.000000 18 H 3.063051 2.585773 0.000000 19 H 2.440596 3.064573 1.750785 0.000000 20 H 3.170551 2.906939 3.791467 3.817727 0.000000 21 H 3.348602 2.198384 2.877837 3.701128 1.762296 22 H 3.595474 4.294949 3.959282 3.047445 2.574873 23 H 3.978377 4.584951 3.219262 2.251966 3.722215 24 H 5.398940 4.703901 4.978687 5.470351 2.342114 25 H 5.370256 4.387406 3.993704 4.934921 3.001114 26 H 5.777555 6.078638 5.173108 4.700077 3.905846 27 H 5.755541 5.810304 4.244621 4.117074 4.307056 28 H 6.101876 5.878912 5.440428 5.527346 3.337310 29 H 6.791070 6.146809 4.750290 5.493272 4.763891 30 H 7.514530 7.193794 5.909053 6.208215 5.257076 31 H 8.242320 7.658619 7.117580 7.601398 5.333843 32 H 7.643021 6.727018 6.235512 7.087766 4.894203 33 H 9.726578 8.869741 8.007795 8.842020 7.048549 21 22 23 24 25 21 H 0.000000 22 H 3.725982 0.000000 23 H 4.181502 1.760252 0.000000 24 H 2.627662 3.919653 4.791415 0.000000 25 H 2.252583 4.300051 4.526249 1.748570 0.000000 26 H 4.783098 2.336625 2.642203 3.820416 4.138051 27 H 4.541759 3.002121 2.269348 4.147217 3.693811 28 H 4.024650 3.339103 4.029777 2.097140 2.801790 29 H 4.313179 4.813927 4.405834 3.517458 2.418091 30 H 5.367974 4.748531 4.537777 3.938601 3.580491 31 H 5.528149 5.765701 6.196393 3.221380 3.540637 32 H 4.544657 5.881727 6.162522 2.710542 2.372267 33 H 6.727009 7.598955 7.642911 4.888139 4.485186 26 27 28 29 30 26 H 0.000000 27 H 1.744089 0.000000 28 H 2.085417 2.793884 0.000000 29 H 3.620501 2.562740 2.916787 0.000000 30 H 2.819812 2.342052 2.398173 1.759255 0.000000 31 H 4.175710 4.393131 2.449343 3.075946 2.480480 32 H 4.808308 4.565918 2.997277 2.535814 3.061581 33 H 5.988194 5.620852 4.503536 3.485652 3.456296 31 32 33 31 H 0.000000 32 H 1.778542 0.000000 33 H 2.320139 2.270316 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.927459 -0.397840 -0.177299 2 6 0 -2.392717 0.082049 0.663376 3 8 0 -3.551248 -1.670623 -0.937977 4 8 0 -4.939424 -0.635464 0.935865 5 8 0 -4.265183 0.778396 -1.092276 6 6 0 -1.320931 0.456400 -0.370170 7 7 0 0.070102 0.641413 0.113397 8 6 0 0.584357 -0.143085 1.220704 9 6 0 0.726366 1.927449 -0.042956 10 6 0 2.087144 -0.451797 1.048799 11 6 0 2.241753 1.767725 -0.298344 12 7 0 2.935503 0.578845 0.334809 13 6 0 3.959048 -0.027491 -0.578994 14 6 0 4.988987 -0.923352 0.121616 15 8 0 5.880896 -1.378535 -0.884058 16 1 0 -2.600564 0.917854 1.337604 17 1 0 -2.105676 -0.777490 1.273685 18 1 0 -1.292195 -0.323114 -1.138370 19 1 0 -1.662367 1.366954 -0.870247 20 1 0 0.406756 0.370372 2.179440 21 1 0 0.068404 -1.103473 1.274461 22 1 0 0.556667 2.564841 0.840858 23 1 0 0.305612 2.461314 -0.898321 24 1 0 2.532637 -0.602103 2.036555 25 1 0 2.171559 -1.408108 0.527424 26 1 0 2.758197 2.661838 0.063893 27 1 0 2.405455 1.747262 -1.378664 28 1 0 3.495442 0.998024 1.082303 29 1 0 3.445101 -0.595054 -1.360485 30 1 0 4.513931 0.773274 -1.077188 31 1 0 5.531191 -0.349832 0.886633 32 1 0 4.512806 -1.781465 0.609994 33 1 0 6.512786 -1.975043 -0.446862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3493424 0.1653617 0.1594725 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1196.8380029719 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.07063253 A.U. after 12 cycles Convg = 0.7072D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038259488 RMS 0.006059460 Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00221 0.00230 0.00253 0.00258 0.00331 Eigenvalues --- 0.00357 0.00429 0.00765 0.00923 0.01374 Eigenvalues --- 0.02101 0.02214 0.02884 0.03307 0.03513 Eigenvalues --- 0.03721 0.03797 0.04226 0.04687 0.04754 Eigenvalues --- 0.04766 0.04788 0.05100 0.05214 0.05255 Eigenvalues --- 0.05357 0.05683 0.05688 0.05795 0.07866 Eigenvalues --- 0.08050 0.08596 0.09054 0.09104 0.09120 Eigenvalues --- 0.09161 0.09451 0.10069 0.10096 0.10306 Eigenvalues --- 0.11003 0.11106 0.11803 0.12412 0.12949 Eigenvalues --- 0.13448 0.13529 0.16008 0.17153 0.18776 Eigenvalues --- 0.18866 0.20144 0.21886 0.21924 0.22000 Eigenvalues --- 0.22128 0.22274 0.24948 0.25002 0.25090 Eigenvalues --- 0.26660 0.27306 0.27467 0.27837 0.29846 Eigenvalues --- 0.31770 0.31892 0.32482 0.32884 0.33218 Eigenvalues --- 0.34215 0.34237 0.34283 0.34308 0.34314 Eigenvalues --- 0.34349 0.34395 0.34397 0.34404 0.34435 Eigenvalues --- 0.34511 0.34625 0.34641 0.34672 0.34749 Eigenvalues --- 0.34928 0.38986 0.41676 0.43838 0.45701 Eigenvalues --- 0.51365 0.52980 0.533171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.795 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.19591 -4.19591 Cosine: 0.795 > 0.500 Length: 1.260 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.135 Iteration 1 RMS(Cart)= 0.09200088 RMS(Int)= 0.00197607 Iteration 2 RMS(Cart)= 0.00367690 RMS(Int)= 0.00035391 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00035390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.42893 0.00565 0.00539 0.00405 0.00944 3.43837 R2 2.89081 -0.03568 -0.01771 -0.00158 -0.01928 2.87153 R3 2.87814 -0.03826 -0.01908 -0.00132 -0.02040 2.85774 R4 2.88749 -0.03547 -0.01778 -0.00095 -0.01872 2.86877 R5 2.90126 -0.00606 -0.00381 -0.00062 -0.00442 2.89683 R6 2.06694 0.00096 0.00055 0.00014 0.00069 2.06763 R7 2.06463 0.00149 0.00056 0.00061 0.00118 2.06581 R8 2.80485 -0.00273 -0.00069 -0.00041 -0.00111 2.80374 R9 2.06888 0.00109 0.00076 -0.00049 0.00028 2.06916 R10 2.06643 -0.00020 -0.00020 -0.00003 -0.00023 2.06620 R11 2.74240 -0.01179 -0.00942 -0.00026 -0.00938 2.73302 R12 2.74435 -0.01197 -0.00975 0.00038 -0.00907 2.73527 R13 2.91730 -0.00326 -0.00164 -0.00279 -0.00438 2.91292 R14 2.08244 0.00377 0.00235 0.00039 0.00273 2.08517 R15 2.06270 -0.00001 -0.00021 0.00071 0.00049 2.06319 R16 2.91969 -0.00407 -0.00202 -0.00310 -0.00512 2.91457 R17 2.08401 0.00431 0.00269 0.00049 0.00318 2.08719 R18 2.06465 -0.00045 -0.00022 0.00022 0.00000 2.06465 R19 2.86075 0.00560 0.00542 0.00225 0.00737 2.86811 R20 2.06726 0.00017 0.00004 0.00012 0.00016 2.06742 R21 2.06447 -0.00073 -0.00045 0.00001 -0.00044 2.06403 R22 2.86317 0.00535 0.00528 0.00248 0.00744 2.87062 R23 2.06782 0.00026 0.00013 0.00007 0.00020 2.06802 R24 2.06518 -0.00095 -0.00049 -0.00020 -0.00068 2.06449 R25 2.83479 0.00024 0.00077 0.00051 0.00128 2.83608 R26 1.93454 0.00031 0.00008 0.00018 0.00026 1.93480 R27 2.89948 -0.00442 -0.00238 -0.00061 -0.00299 2.89649 R28 2.06750 -0.00061 -0.00030 -0.00038 -0.00067 2.06683 R29 2.06778 -0.00022 -0.00015 -0.00015 -0.00030 2.06748 R30 2.68186 -0.00319 -0.00160 -0.00105 -0.00265 2.67921 R31 2.07712 0.00322 0.00166 0.00061 0.00227 2.07939 R32 2.07149 0.00209 0.00097 0.00032 0.00129 2.07278 R33 1.83824 -0.00311 -0.00121 -0.00025 -0.00146 1.83677 A1 1.81565 -0.01454 -0.00604 -0.00068 -0.00681 1.80884 A2 1.83862 -0.01472 -0.00710 -0.00042 -0.00762 1.83100 A3 1.83464 -0.01743 -0.00974 -0.00115 -0.01102 1.82362 A4 1.97907 0.01325 0.00769 0.00088 0.00849 1.98756 A5 1.97912 0.01195 0.00532 0.00052 0.00569 1.98481 A6 1.99424 0.01267 0.00596 0.00042 0.00621 2.00045 A7 1.92097 -0.00578 -0.00371 -0.00130 -0.00501 1.91596 A8 1.90388 0.00029 -0.00080 -0.00221 -0.00300 1.90088 A9 1.84726 0.00179 0.00047 0.00202 0.00249 1.84975 A10 1.94047 0.00272 0.00173 0.00036 0.00206 1.94253 A11 1.96543 0.00134 0.00093 -0.00032 0.00061 1.96604 A12 1.88258 -0.00034 0.00136 0.00147 0.00283 1.88542 A13 2.05480 -0.00702 -0.00486 -0.00060 -0.00551 2.04929 A14 1.89344 -0.00126 0.00025 0.00074 0.00101 1.89445 A15 1.86808 0.00391 -0.00032 0.00257 0.00214 1.87022 A16 1.86791 0.00655 0.01020 -0.00318 0.00705 1.87496 A17 1.91540 -0.00156 -0.00675 -0.00020 -0.00700 1.90840 A18 1.85479 -0.00016 0.00229 0.00082 0.00314 1.85793 A19 2.10983 -0.00346 -0.00189 -0.00616 -0.00882 2.10101 A20 2.09303 -0.00087 -0.00138 -0.00128 -0.00355 2.08948 A21 1.98311 0.00288 -0.00858 -0.00890 -0.01881 1.96430 A22 1.94775 0.00159 -0.00553 -0.00371 -0.01023 1.93752 A23 1.93355 0.00352 0.00990 -0.00020 0.00994 1.94349 A24 1.92379 -0.00235 -0.00234 0.00329 0.00121 1.92500 A25 1.92511 -0.00180 -0.00155 0.00099 -0.00032 1.92479 A26 1.86468 -0.00175 -0.00128 -0.00020 -0.00116 1.86352 A27 1.86600 0.00052 0.00067 0.00004 0.00056 1.86655 A28 1.94924 0.00228 -0.00483 -0.00465 -0.01052 1.93872 A29 1.93478 0.00346 0.00994 0.00077 0.01097 1.94575 A30 1.92087 -0.00244 -0.00293 0.00393 0.00124 1.92212 A31 1.92106 -0.00245 -0.00210 0.00062 -0.00125 1.91981 A32 1.87425 -0.00218 -0.00166 -0.00114 -0.00245 1.87180 A33 1.86059 0.00107 0.00155 0.00071 0.00210 1.86269 A34 2.05093 -0.00558 -0.00669 -0.00546 -0.01400 2.03694 A35 1.90007 0.00298 0.00543 0.00163 0.00750 1.90757 A36 1.87907 0.00576 0.00631 0.00340 0.01005 1.88911 A37 1.86626 0.00034 -0.00069 -0.00237 -0.00238 1.86388 A38 1.90453 -0.00383 -0.00880 -0.00018 -0.00844 1.89608 A39 1.85373 0.00083 0.00583 0.00387 0.00929 1.86303 A40 2.05008 -0.00578 -0.00679 -0.00585 -0.01458 2.03550 A41 1.90045 0.00316 0.00642 0.00259 0.00947 1.90992 A42 1.88836 0.00586 0.00589 0.00223 0.00842 1.89678 A43 1.86160 0.00028 -0.00049 -0.00267 -0.00243 1.85917 A44 1.90691 -0.00395 -0.00980 0.00036 -0.00889 1.89802 A45 1.84611 0.00099 0.00635 0.00436 0.01028 1.85638 A46 2.06543 0.00154 -0.00161 -0.00119 -0.00476 2.06067 A47 1.97631 -0.00149 -0.00648 -0.00138 -0.00746 1.96885 A48 1.81410 0.00076 0.00765 0.00130 0.00927 1.82337 A49 1.95522 -0.00286 -0.00808 -0.00170 -0.00933 1.94589 A50 1.80727 0.00123 0.00759 0.00310 0.01105 1.81833 A51 1.81017 0.00167 0.00631 0.00116 0.00730 1.81747 A52 1.99968 -0.00493 -0.00286 -0.00190 -0.00476 1.99492 A53 1.90104 -0.00045 -0.00255 -0.00311 -0.00565 1.89540 A54 1.90451 -0.00203 -0.00512 0.00046 -0.00464 1.89987 A55 1.91622 0.00296 0.00280 0.00242 0.00517 1.92139 A56 1.87003 0.00433 0.00470 0.00051 0.00516 1.87519 A57 1.86778 0.00048 0.00358 0.00197 0.00547 1.87325 A58 1.86039 -0.01249 -0.00859 -0.00191 -0.01050 1.84988 A59 1.92227 0.00103 -0.00074 0.00001 -0.00072 1.92154 A60 1.94863 0.00048 0.00014 -0.00131 -0.00114 1.94749 A61 1.92895 0.00529 0.00346 0.00196 0.00537 1.93432 A62 1.91521 0.00702 0.00675 0.00166 0.00838 1.92359 A63 1.88879 -0.00117 -0.00086 -0.00035 -0.00125 1.88753 A64 1.86130 0.00491 0.00700 0.00049 0.00749 1.86880 D1 1.13253 -0.00109 -0.00484 -0.00338 -0.00820 1.12433 D2 -3.01727 -0.00122 -0.00560 -0.00519 -0.01076 -3.02803 D3 -0.99580 -0.00055 -0.00415 -0.00349 -0.00763 -1.00342 D4 -3.06440 0.00069 -0.00215 -0.00288 -0.00507 -3.06947 D5 -0.93102 0.00056 -0.00291 -0.00469 -0.00763 -0.93864 D6 1.09046 0.00123 -0.00147 -0.00299 -0.00449 1.08597 D7 -0.95202 -0.00032 -0.00366 -0.00315 -0.00681 -0.95883 D8 1.18136 -0.00045 -0.00441 -0.00497 -0.00937 1.17199 D9 -3.08035 0.00023 -0.00297 -0.00327 -0.00623 -3.08658 D10 -2.95480 -0.00279 -0.02218 -0.01878 -0.04096 -2.99576 D11 -0.83188 -0.00009 -0.01179 -0.02286 -0.03465 -0.86653 D12 1.16293 0.00109 -0.00917 -0.02025 -0.02942 1.13351 D13 1.21679 -0.00106 -0.01982 -0.01537 -0.03518 1.18161 D14 -2.94347 0.00164 -0.00943 -0.01945 -0.02887 -2.97234 D15 -0.94866 0.00282 -0.00681 -0.01684 -0.02364 -0.97230 D16 -0.89823 -0.00353 -0.02346 -0.01731 -0.04078 -0.93901 D17 1.22470 -0.00083 -0.01308 -0.02139 -0.03447 1.19023 D18 -3.06368 0.00035 -0.01046 -0.01878 -0.02924 -3.09292 D19 0.57628 0.00007 0.02273 0.03667 0.05922 0.63550 D20 -2.07670 0.00270 0.05468 0.07751 0.13228 -1.94442 D21 -1.55973 0.00127 0.01743 0.03870 0.05598 -1.50375 D22 2.07048 0.00391 0.04938 0.07954 0.12904 2.19951 D23 2.71786 -0.00129 0.01258 0.03955 0.05205 2.76992 D24 0.06488 0.00135 0.04453 0.08039 0.12511 0.18999 D25 2.54959 -0.00155 -0.00257 0.01751 0.01488 2.56447 D26 -1.58119 -0.00019 -0.00131 0.01598 0.01429 -1.56690 D27 0.48056 0.00116 0.00416 0.01798 0.02199 0.50255 D28 -1.05211 -0.00488 -0.03109 -0.01900 -0.04957 -1.10168 D29 1.10030 -0.00352 -0.02983 -0.02053 -0.05016 1.05014 D30 -3.12114 -0.00216 -0.02436 -0.01853 -0.04245 3.11959 D31 -2.54923 0.00097 0.00253 -0.01562 -0.01318 -2.56241 D32 1.58481 0.00000 0.00146 -0.01365 -0.01191 1.57290 D33 -0.46920 -0.00191 -0.00468 -0.01744 -0.02210 -0.49130 D34 1.04761 0.00502 0.03086 0.02189 0.05228 1.09989 D35 -1.10153 0.00406 0.02980 0.02385 0.05354 -1.04799 D36 3.12765 0.00214 0.02365 0.02007 0.04335 -3.11218 D37 0.55853 0.00214 0.03323 0.04208 0.07508 0.63361 D38 2.68193 0.00102 0.03198 0.03630 0.06793 2.74986 D39 -1.59874 0.00652 0.04466 0.04344 0.08819 -1.51055 D40 -1.59867 -0.00222 0.02550 0.04425 0.06976 -1.52891 D41 0.52473 -0.00334 0.02425 0.03847 0.06260 0.58733 D42 2.52725 0.00217 0.03693 0.04562 0.08287 2.61011 D43 2.66252 -0.00093 0.02623 0.04380 0.06991 2.73242 D44 -1.49727 -0.00205 0.02498 0.03802 0.06275 -1.43452 D45 0.50524 0.00345 0.03766 0.04517 0.08302 0.58826 D46 -0.54911 -0.00194 -0.03238 -0.04772 -0.07990 -0.62901 D47 -2.66597 -0.00075 -0.03216 -0.04208 -0.07388 -2.73986 D48 1.61858 -0.00663 -0.04580 -0.04972 -0.09563 1.52295 D49 1.60780 0.00234 -0.02451 -0.04955 -0.07409 1.53371 D50 -0.50906 0.00353 -0.02428 -0.04392 -0.06808 -0.57714 D51 -2.50769 -0.00236 -0.03792 -0.05156 -0.08983 -2.59751 D52 -2.65656 0.00112 -0.02470 -0.04902 -0.07361 -2.73017 D53 1.50976 0.00230 -0.02447 -0.04339 -0.06760 1.44217 D54 -0.48887 -0.00358 -0.03811 -0.05102 -0.08934 -0.57821 D55 -0.11605 -0.00325 -0.03776 -0.06652 -0.10414 -0.22018 D56 -2.45561 0.00134 -0.01491 -0.06087 -0.07583 -2.53144 D57 1.87517 -0.00040 -0.02383 -0.06235 -0.08628 1.78889 D58 -2.25681 -0.00360 -0.03975 -0.06296 -0.10248 -2.35929 D59 1.68681 0.00099 -0.01690 -0.05731 -0.07417 1.61264 D60 -0.26560 -0.00075 -0.02581 -0.05879 -0.08462 -0.35022 D61 2.02831 -0.00286 -0.04185 -0.06615 -0.10794 1.92037 D62 -0.31126 0.00173 -0.01900 -0.06050 -0.07963 -0.39089 D63 -2.26366 -0.00001 -0.02792 -0.06198 -0.09008 -2.35374 D64 0.11139 0.00306 0.03724 0.06946 0.10653 0.21791 D65 2.45996 -0.00092 0.01526 0.06400 0.07933 2.53929 D66 -1.88354 0.00047 0.02329 0.06627 0.08965 -1.79390 D67 2.24829 0.00350 0.04067 0.06672 0.10713 2.35542 D68 -1.68632 -0.00049 0.01869 0.06126 0.07993 -1.60639 D69 0.25336 0.00091 0.02672 0.06353 0.09025 0.34361 D70 -2.04697 0.00289 0.04307 0.07059 0.11356 -1.93341 D71 0.30161 -0.00110 0.02109 0.06513 0.08636 0.38797 D72 2.24129 0.00030 0.02913 0.06740 0.09668 2.33796 D73 -1.07066 -0.00084 -0.01348 0.01265 -0.00119 -1.07185 D74 1.08291 -0.00082 -0.01384 0.01205 -0.00214 1.08077 D75 3.11629 -0.00164 -0.01386 0.01292 -0.00130 3.11498 D76 2.82201 0.00145 0.00508 0.01771 0.02315 2.84516 D77 -1.30761 0.00146 0.00472 0.01712 0.02221 -1.28540 D78 0.72577 0.00065 0.00471 0.01798 0.02304 0.74881 D79 0.88415 0.00034 -0.00374 0.01422 0.01047 0.89463 D80 3.03772 0.00036 -0.00410 0.01362 0.00953 3.04725 D81 -1.21209 -0.00046 -0.00412 0.01449 0.01037 -1.20172 D82 -3.12048 0.00104 0.02289 0.00290 0.02579 -3.09469 D83 -1.02741 0.00053 0.02148 0.00412 0.02562 -1.00179 D84 1.07141 0.00006 0.01999 0.00283 0.02281 1.09423 D85 1.01730 0.00291 0.02614 0.00650 0.03266 1.04996 D86 3.11037 0.00240 0.02473 0.00772 0.03249 -3.14032 D87 -1.07399 0.00193 0.02324 0.00642 0.02969 -1.04431 D88 -1.00518 -0.00156 0.01797 0.00264 0.02057 -0.98461 D89 1.08789 -0.00207 0.01656 0.00387 0.02041 1.10829 D90 -3.09647 -0.00254 0.01507 0.00257 0.01760 -3.07888 D91 -3.10281 0.00004 -0.00007 0.00410 0.00404 -3.09876 D92 1.09163 0.00336 0.00405 0.00414 0.00826 1.09989 D93 -0.99003 -0.00290 -0.00117 0.00231 0.00107 -0.98896 Item Value Threshold Converged? Maximum Force 0.038259 0.002500 NO RMS Force 0.006059 0.001667 NO Maximum Displacement 0.338787 0.010000 NO RMS Displacement 0.091572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.819508 0.000000 3 O 1.519549 2.631263 0.000000 4 O 1.512251 2.648266 2.540936 0.000000 5 O 1.518087 2.645193 2.543545 2.550308 0.000000 6 C 2.747352 1.532938 3.113360 3.982378 3.031864 7 N 4.140897 2.577916 4.423695 5.217422 4.474094 8 C 4.735344 3.034365 4.908306 5.546795 5.427753 9 C 5.154216 3.623757 5.644046 6.202993 5.155267 10 C 6.157307 4.530056 6.132463 7.039006 6.793188 11 C 6.512994 4.978176 6.785155 7.609991 6.561566 12 N 6.969248 5.348236 7.048174 7.976899 7.317950 13 C 8.004473 6.521269 7.863501 9.116804 8.324312 14 C 9.028573 7.505245 8.799371 10.032099 9.524840 15 O 10.038919 8.624358 9.683337 11.131858 10.467415 16 H 2.407963 1.094145 3.564080 2.826551 2.927882 17 H 2.366644 1.093178 2.785966 2.847179 3.549748 18 H 2.818078 2.148595 2.627250 4.199679 3.187642 19 H 2.935006 2.129360 3.533054 4.219994 2.642461 20 H 4.969158 3.168276 5.401730 5.536598 5.679142 21 H 4.346527 2.833797 4.294210 5.081854 5.289799 22 H 5.389480 3.761993 6.108098 6.223297 5.411648 23 H 5.099754 3.845278 5.643253 6.253395 4.786738 24 H 6.839941 5.158490 6.858514 7.551439 7.589402 25 H 6.266166 4.828653 5.972671 7.223921 6.967240 26 H 7.318219 5.744623 7.726993 8.341282 7.278385 27 H 6.753098 5.410854 6.885293 7.989450 6.667501 28 H 7.616351 5.903086 7.813859 8.508349 7.983817 29 H 7.630671 6.317950 7.322925 8.835741 7.935334 30 H 8.656949 7.187934 8.597255 9.814287 8.814448 31 H 9.536966 7.906673 9.447073 10.453437 10.032282 32 H 8.689476 7.203934 8.364894 9.617338 9.344877 33 H 10.718469 9.288898 10.323901 11.751638 11.234920 6 7 8 9 10 6 C 0.000000 7 N 1.483678 0.000000 8 C 2.542290 1.446249 0.000000 9 C 2.534883 1.447445 2.406662 0.000000 10 C 3.788723 2.463006 1.541452 2.939542 0.000000 11 C 3.785521 2.465717 2.940696 1.542324 2.603974 12 N 4.322295 2.868804 2.604337 2.605048 1.517741 13 C 5.358506 4.026070 3.837889 3.826526 2.514315 14 C 6.511382 5.165123 4.600181 5.124518 3.071838 15 O 7.517595 6.252432 5.843908 6.181253 4.350858 16 H 2.183005 2.930083 3.353121 3.622248 4.877044 17 H 2.198954 2.852497 2.775074 4.079469 4.239449 18 H 1.094952 2.091247 2.990032 3.257748 4.009864 19 H 1.093386 2.114578 3.414928 2.582330 4.565248 20 H 3.071751 2.114559 1.103425 2.692750 2.184678 21 H 2.649822 2.092603 1.091793 3.352147 2.130577 22 H 3.068731 2.118014 2.694549 1.104494 3.361660 23 H 2.632477 2.092188 3.351182 1.092565 3.927169 24 H 4.657213 3.365955 2.165059 3.755323 1.094029 25 H 4.021181 2.915324 2.150096 3.633399 1.092238 26 H 4.653689 3.368244 3.752710 2.167790 3.369548 27 H 4.029262 2.929686 3.644603 2.156728 3.244292 28 H 5.030169 3.546540 3.090750 3.090160 2.031860 29 H 5.063341 3.920320 3.910424 3.959365 2.758675 30 H 5.939461 4.620709 4.647387 4.102896 3.448492 31 H 7.004093 5.575850 4.915337 5.365535 3.421504 32 H 6.352772 5.087773 4.303370 5.336184 2.794854 33 H 8.266438 6.995944 6.438764 6.991766 4.913130 11 12 13 14 15 11 C 0.000000 12 N 1.519065 0.000000 13 C 2.496069 1.500787 0.000000 14 C 3.866764 2.548526 1.532755 0.000000 15 O 4.829170 3.729496 2.357268 1.417776 0.000000 16 H 5.081965 5.571581 6.882908 7.878649 9.071669 17 H 5.259301 5.319019 6.469279 7.259800 8.418955 18 H 4.232154 4.615549 5.402751 6.518637 7.391414 19 H 3.931470 4.802517 5.813417 7.106150 8.050676 20 H 3.361514 3.095743 4.488195 5.138034 6.477038 21 H 3.926367 3.460675 4.481746 5.078914 6.259988 22 H 2.182605 3.095322 4.476970 5.630044 6.794178 23 H 2.138145 3.466652 4.471384 5.891384 6.805484 24 H 3.373484 2.111838 2.994509 3.058255 4.438380 25 H 3.237665 2.134499 2.516511 2.923442 4.005352 26 H 1.094348 2.109666 2.969849 4.196511 5.125970 27 H 1.092483 2.137263 2.490438 4.011467 4.694134 28 H 2.029275 1.023852 2.012719 2.621656 3.891389 29 H 2.834930 2.120279 1.093717 2.167278 2.608570 30 H 2.595808 2.123815 1.094062 2.133426 2.537937 31 H 4.087317 2.794402 2.172362 1.100364 2.080940 32 H 4.310871 2.855414 2.188453 1.096867 2.070712 33 H 5.672228 4.460384 3.207373 1.940116 0.971979 16 17 18 19 20 16 H 0.000000 17 H 1.769877 0.000000 18 H 3.065148 2.572361 0.000000 19 H 2.450729 3.065410 1.752864 0.000000 20 H 3.145575 2.872852 3.759955 3.831317 0.000000 21 H 3.394110 2.253717 2.824705 3.697043 1.764035 22 H 3.445839 4.194608 3.988014 3.081778 2.508465 23 H 3.836454 4.531646 3.295250 2.231595 3.682296 24 H 5.398157 4.713718 4.945501 5.469936 2.362524 25 H 5.381769 4.465611 3.941203 4.865575 3.021972 26 H 5.673927 6.061901 5.217079 4.674237 3.918082 27 H 5.645349 5.774687 4.261148 4.047900 4.258580 28 H 5.973486 5.831565 5.455675 5.486470 3.251939 29 H 6.830605 6.289977 4.899251 5.525381 4.764592 30 H 7.469532 7.259668 6.041763 6.223216 5.215831 31 H 8.145844 7.652792 7.160718 7.572908 5.233483 32 H 7.650036 6.815242 6.290266 7.086637 4.868285 33 H 9.739394 8.994131 8.131322 8.864013 7.016094 21 22 23 24 25 21 H 0.000000 22 H 3.686686 0.000000 23 H 4.172095 1.762985 0.000000 24 H 2.604854 3.922741 4.809618 0.000000 25 H 2.279765 4.251369 4.483256 1.754531 0.000000 26 H 4.805507 2.358820 2.617593 3.905523 4.123808 27 H 4.493888 3.023063 2.293974 4.131145 3.575592 28 H 3.999773 3.249508 4.003634 2.120354 2.829679 29 H 4.380044 4.806088 4.462035 3.466373 2.388128 30 H 5.401271 4.714448 4.580399 3.908732 3.575919 31 H 5.501308 5.673734 6.193751 3.138701 3.570299 32 H 4.571466 5.836368 6.182634 2.633867 2.425387 33 H 6.779442 7.546078 7.677287 4.819081 4.537739 26 27 28 29 30 26 H 0.000000 27 H 1.750640 0.000000 28 H 2.110947 2.824890 0.000000 29 H 3.557390 2.510543 2.918547 0.000000 30 H 2.745271 2.386418 2.396743 1.762394 0.000000 31 H 4.162383 4.423175 2.439179 3.077968 2.491337 32 H 4.804289 4.544800 3.018069 2.527308 3.062862 33 H 5.938280 5.619001 4.506535 3.489231 3.443272 31 32 33 31 H 0.000000 32 H 1.779262 0.000000 33 H 2.332488 2.281876 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.966103 -0.341788 -0.184296 2 6 0 -2.389870 0.013775 0.652169 3 8 0 -3.656723 -1.569235 -1.024943 4 8 0 -4.950953 -0.598257 0.934273 5 8 0 -4.250473 0.903950 -1.003967 6 6 0 -1.326685 0.393921 -0.384666 7 7 0 0.071831 0.533730 0.090630 8 6 0 0.587113 -0.346051 1.116353 9 6 0 0.693580 1.840576 0.116678 10 6 0 2.087929 -0.625059 0.902389 11 6 0 2.204550 1.741978 -0.176601 12 7 0 2.926672 0.523841 0.373166 13 6 0 4.019441 0.069465 -0.549741 14 6 0 5.042576 -0.869882 0.098454 15 8 0 6.016009 -1.134393 -0.897814 16 1 0 -2.546056 0.819999 1.375193 17 1 0 -2.132133 -0.892505 1.206485 18 1 0 -1.329361 -0.360026 -1.178691 19 1 0 -1.647565 1.331457 -0.846787 20 1 0 0.414978 0.068062 2.124532 21 1 0 0.078567 -1.311402 1.077762 22 1 0 0.528874 2.347674 1.083958 23 1 0 0.255395 2.480826 -0.652589 24 1 0 2.537127 -0.933545 1.851050 25 1 0 2.184215 -1.471400 0.218707 26 1 0 2.713520 2.618260 0.236527 27 1 0 2.354268 1.780524 -1.258090 28 1 0 3.424444 0.877092 1.195181 29 1 0 3.563713 -0.413618 -1.418742 30 1 0 4.563396 0.946671 -0.912501 31 1 0 5.500224 -0.384495 0.973530 32 1 0 4.577036 -1.805601 0.431352 33 1 0 6.652804 -1.761233 -0.515313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4635538 0.1626896 0.1575762 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1198.8379352425 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.08024526 A.U. after 13 cycles Convg = 0.7287D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029358651 RMS 0.004705172 Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00094 0.00230 0.00234 0.00257 0.00331 Eigenvalues --- 0.00377 0.00423 0.00823 0.01084 0.01374 Eigenvalues --- 0.02140 0.02272 0.02969 0.03342 0.03552 Eigenvalues --- 0.03755 0.03910 0.04459 0.04704 0.04769 Eigenvalues --- 0.04787 0.04813 0.05127 0.05220 0.05269 Eigenvalues --- 0.05421 0.05712 0.05716 0.05855 0.07819 Eigenvalues --- 0.07897 0.08563 0.08950 0.08979 0.09035 Eigenvalues --- 0.09054 0.09308 0.10044 0.10219 0.10427 Eigenvalues --- 0.10763 0.11029 0.11755 0.12382 0.12877 Eigenvalues --- 0.13457 0.13481 0.16032 0.16540 0.18102 Eigenvalues --- 0.18502 0.20157 0.21455 0.21898 0.21988 Eigenvalues --- 0.22009 0.22339 0.24984 0.25009 0.25309 Eigenvalues --- 0.26662 0.27286 0.27453 0.27839 0.30291 Eigenvalues --- 0.31731 0.31972 0.32513 0.32871 0.33231 Eigenvalues --- 0.34218 0.34241 0.34284 0.34310 0.34316 Eigenvalues --- 0.34353 0.34395 0.34398 0.34405 0.34435 Eigenvalues --- 0.34512 0.34625 0.34641 0.34677 0.34749 Eigenvalues --- 0.34929 0.39565 0.41861 0.43836 0.51349 Eigenvalues --- 0.52924 0.53316 0.712561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.395 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.11460440 RMS(Int)= 0.00329744 Iteration 2 RMS(Cart)= 0.00622133 RMS(Int)= 0.00058340 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00058337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058337 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43837 0.00519 0.00000 0.03396 0.03396 3.47233 R2 2.87153 -0.02760 0.00000 -0.04766 -0.04766 2.82387 R3 2.85774 -0.02936 0.00000 -0.04892 -0.04892 2.80882 R4 2.86877 -0.02711 0.00000 -0.04411 -0.04411 2.82466 R5 2.89683 -0.00471 0.00000 -0.01112 -0.01112 2.88572 R6 2.06763 0.00083 0.00000 0.00255 0.00255 2.07019 R7 2.06581 0.00121 0.00000 0.00346 0.00346 2.06926 R8 2.80374 -0.00235 0.00000 -0.00497 -0.00497 2.79877 R9 2.06916 0.00071 0.00000 -0.00070 -0.00070 2.06846 R10 2.06620 -0.00023 0.00000 -0.00126 -0.00126 2.06494 R11 2.73302 -0.00853 0.00000 -0.01567 -0.01502 2.71799 R12 2.73527 -0.00872 0.00000 -0.01550 -0.01479 2.72049 R13 2.91292 -0.00370 0.00000 -0.02506 -0.02486 2.88806 R14 2.08517 0.00303 0.00000 0.00783 0.00783 2.09301 R15 2.06319 0.00030 0.00000 0.00416 0.00416 2.06735 R16 2.91457 -0.00424 0.00000 -0.02529 -0.02535 2.88922 R17 2.08719 0.00351 0.00000 0.00947 0.00947 2.09666 R18 2.06465 -0.00020 0.00000 0.00149 0.00149 2.06613 R19 2.86811 0.00446 0.00000 0.01792 0.01726 2.88537 R20 2.06742 0.00025 0.00000 0.00157 0.00157 2.06899 R21 2.06403 -0.00044 0.00000 0.00013 0.00013 2.06416 R22 2.87062 0.00401 0.00000 0.01572 0.01498 2.88559 R23 2.06802 0.00032 0.00000 0.00161 0.00161 2.06962 R24 2.06449 -0.00065 0.00000 -0.00085 -0.00085 2.06364 R25 2.83608 0.00045 0.00000 0.00598 0.00598 2.84206 R26 1.93480 0.00058 0.00000 0.00324 0.00324 1.93803 R27 2.89649 -0.00343 0.00000 -0.00745 -0.00745 2.88904 R28 2.06683 -0.00054 0.00000 -0.00234 -0.00234 2.06448 R29 2.06748 -0.00014 0.00000 -0.00049 -0.00049 2.06699 R30 2.67921 -0.00262 0.00000 -0.00790 -0.00790 2.67131 R31 2.07939 0.00253 0.00000 0.00598 0.00598 2.08537 R32 2.07278 0.00153 0.00000 0.00234 0.00234 2.07512 R33 1.83677 -0.00236 0.00000 -0.00319 -0.00319 1.83358 A1 1.80884 -0.01107 0.00000 -0.01230 -0.01247 1.79637 A2 1.83100 -0.01110 0.00000 -0.01312 -0.01330 1.81769 A3 1.82362 -0.01365 0.00000 -0.02777 -0.02804 1.79558 A4 1.98756 0.00998 0.00000 0.01997 0.01985 2.00741 A5 1.98481 0.00891 0.00000 0.01140 0.01105 1.99586 A6 2.00045 0.00936 0.00000 0.01067 0.01029 2.01073 A7 1.91596 -0.00455 0.00000 -0.01366 -0.01370 1.90226 A8 1.90088 -0.00004 0.00000 -0.01487 -0.01486 1.88602 A9 1.84975 0.00168 0.00000 0.01443 0.01445 1.86420 A10 1.94253 0.00229 0.00000 0.00873 0.00856 1.95108 A11 1.96604 0.00082 0.00000 -0.00362 -0.00358 1.96246 A12 1.88542 -0.00022 0.00000 0.00891 0.00895 1.89437 A13 2.04929 -0.00533 0.00000 -0.01142 -0.01146 2.03783 A14 1.89445 -0.00072 0.00000 0.00837 0.00835 1.90281 A15 1.87022 0.00311 0.00000 0.01066 0.01044 1.88066 A16 1.87496 0.00482 0.00000 0.00887 0.00894 1.88390 A17 1.90840 -0.00141 0.00000 -0.02063 -0.02063 1.88777 A18 1.85793 -0.00013 0.00000 0.00580 0.00575 1.86368 A19 2.10101 -0.00347 0.00000 -0.03641 -0.03804 2.06297 A20 2.08948 -0.00047 0.00000 -0.00696 -0.00986 2.07961 A21 1.96430 0.00241 0.00000 -0.01533 -0.01823 1.94606 A22 1.93752 0.00093 0.00000 -0.01546 -0.01622 1.92130 A23 1.94349 0.00282 0.00000 0.03143 0.03142 1.97491 A24 1.92500 -0.00164 0.00000 -0.00539 -0.00522 1.91978 A25 1.92479 -0.00123 0.00000 0.00311 0.00345 1.92824 A26 1.86352 -0.00140 0.00000 -0.01116 -0.01125 1.85228 A27 1.86655 0.00030 0.00000 -0.00396 -0.00406 1.86250 A28 1.93872 0.00150 0.00000 -0.01622 -0.01689 1.92183 A29 1.94575 0.00284 0.00000 0.03488 0.03493 1.98068 A30 1.92212 -0.00171 0.00000 -0.00324 -0.00332 1.91879 A31 1.91981 -0.00190 0.00000 -0.00220 -0.00210 1.91771 A32 1.87180 -0.00173 0.00000 -0.01563 -0.01550 1.85630 A33 1.86269 0.00077 0.00000 0.00115 0.00094 1.86363 A34 2.03694 -0.00458 0.00000 -0.03106 -0.03322 2.00372 A35 1.90757 0.00247 0.00000 0.01967 0.01932 1.92689 A36 1.88911 0.00466 0.00000 0.03034 0.03035 1.91947 A37 1.86388 0.00013 0.00000 -0.02230 -0.02128 1.84260 A38 1.89608 -0.00309 0.00000 -0.01879 -0.01801 1.87808 A39 1.86303 0.00072 0.00000 0.02651 0.02538 1.88840 A40 2.03550 -0.00478 0.00000 -0.03207 -0.03473 2.00077 A41 1.90992 0.00267 0.00000 0.02384 0.02347 1.93339 A42 1.89678 0.00475 0.00000 0.02857 0.02858 1.92536 A43 1.85917 -0.00002 0.00000 -0.02702 -0.02587 1.83330 A44 1.89802 -0.00316 0.00000 -0.01956 -0.01851 1.87951 A45 1.85638 0.00088 0.00000 0.03106 0.02971 1.88609 A46 2.06067 0.00157 0.00000 0.00549 0.00243 2.06310 A47 1.96885 -0.00135 0.00000 -0.01729 -0.01665 1.95220 A48 1.82337 0.00055 0.00000 0.01283 0.01328 1.83665 A49 1.94589 -0.00264 0.00000 -0.02610 -0.02534 1.92055 A50 1.81833 0.00095 0.00000 0.01561 0.01616 1.83449 A51 1.81747 0.00154 0.00000 0.01939 0.01920 1.83667 A52 1.99492 -0.00378 0.00000 -0.01111 -0.01109 1.98383 A53 1.89540 -0.00041 0.00000 -0.01551 -0.01547 1.87993 A54 1.89987 -0.00173 0.00000 -0.01520 -0.01513 1.88475 A55 1.92139 0.00226 0.00000 0.01271 0.01250 1.93389 A56 1.87519 0.00346 0.00000 0.01667 0.01649 1.89168 A57 1.87325 0.00041 0.00000 0.01413 0.01379 1.88704 A58 1.84988 -0.00969 0.00000 -0.02600 -0.02598 1.82391 A59 1.92154 0.00081 0.00000 -0.00166 -0.00159 1.91996 A60 1.94749 0.00021 0.00000 -0.00807 -0.00798 1.93951 A61 1.93432 0.00413 0.00000 0.01625 0.01611 1.95042 A62 1.92359 0.00553 0.00000 0.02268 0.02249 1.94608 A63 1.88753 -0.00091 0.00000 -0.00293 -0.00314 1.88440 A64 1.86880 0.00413 0.00000 0.02449 0.02449 1.89328 D1 1.12433 -0.00099 0.00000 -0.01414 -0.01415 1.11018 D2 -3.02803 -0.00104 0.00000 -0.02146 -0.02131 -3.04935 D3 -1.00342 -0.00044 0.00000 -0.01081 -0.01074 -1.01416 D4 -3.06947 0.00049 0.00000 -0.00289 -0.00305 -3.07252 D5 -0.93864 0.00044 0.00000 -0.01021 -0.01022 -0.94886 D6 1.08597 0.00104 0.00000 0.00044 0.00036 1.08633 D7 -0.95883 -0.00036 0.00000 -0.00977 -0.00984 -0.96868 D8 1.17199 -0.00042 0.00000 -0.01709 -0.01701 1.15498 D9 -3.08658 0.00019 0.00000 -0.00644 -0.00643 -3.09301 D10 -2.99576 -0.00238 0.00000 -0.04416 -0.04422 -3.03998 D11 -0.86653 -0.00035 0.00000 -0.03365 -0.03373 -0.90026 D12 1.13351 0.00073 0.00000 -0.01733 -0.01731 1.11620 D13 1.18161 -0.00079 0.00000 -0.02208 -0.02206 1.15954 D14 -2.97234 0.00124 0.00000 -0.01157 -0.01158 -2.98392 D15 -0.97230 0.00232 0.00000 0.00475 0.00484 -0.96746 D16 -0.93901 -0.00276 0.00000 -0.03741 -0.03742 -0.97643 D17 1.19023 -0.00074 0.00000 -0.02690 -0.02693 1.16329 D18 -3.09292 0.00034 0.00000 -0.01058 -0.01051 -3.10343 D19 0.63550 0.00034 0.00000 0.06838 0.06851 0.70401 D20 -1.94442 0.00267 0.00000 0.19076 0.19045 -1.75397 D21 -1.50375 0.00111 0.00000 0.05806 0.05826 -1.44549 D22 2.19951 0.00344 0.00000 0.18045 0.18020 2.37972 D23 2.76992 -0.00060 0.00000 0.05704 0.05738 2.82729 D24 0.18999 0.00173 0.00000 0.17943 0.17932 0.36931 D25 2.56447 -0.00102 0.00000 0.04141 0.04083 2.60529 D26 -1.56690 0.00008 0.00000 0.05680 0.05602 -1.51088 D27 0.50255 0.00118 0.00000 0.06831 0.06769 0.57023 D28 -1.10168 -0.00390 0.00000 -0.06974 -0.06921 -1.17088 D29 1.05014 -0.00280 0.00000 -0.05435 -0.05401 0.99613 D30 3.11959 -0.00170 0.00000 -0.04284 -0.04235 3.07724 D31 -2.56241 0.00024 0.00000 -0.04578 -0.04643 -2.60884 D32 1.57290 -0.00042 0.00000 -0.05623 -0.05638 1.51652 D33 -0.49130 -0.00206 0.00000 -0.07747 -0.07785 -0.56915 D34 1.09989 0.00411 0.00000 0.07435 0.07420 1.17408 D35 -1.04799 0.00345 0.00000 0.06391 0.06424 -0.98374 D36 -3.11218 0.00181 0.00000 0.04266 0.04277 -3.06941 D37 0.63361 0.00173 0.00000 0.09072 0.09006 0.72367 D38 2.74986 0.00060 0.00000 0.05466 0.05378 2.80363 D39 -1.51055 0.00534 0.00000 0.11335 0.11359 -1.39696 D40 -1.52891 -0.00167 0.00000 0.05910 0.05881 -1.47010 D41 0.58733 -0.00279 0.00000 0.02304 0.02253 0.60986 D42 2.61011 0.00194 0.00000 0.08173 0.08234 2.69245 D43 2.73242 -0.00061 0.00000 0.06840 0.06808 2.80050 D44 -1.43452 -0.00173 0.00000 0.03234 0.03179 -1.40272 D45 0.58826 0.00300 0.00000 0.09103 0.09161 0.67986 D46 -0.62901 -0.00167 0.00000 -0.09917 -0.09867 -0.72768 D47 -2.73986 -0.00036 0.00000 -0.05948 -0.05848 -2.79834 D48 1.52295 -0.00550 0.00000 -0.12538 -0.12571 1.39724 D49 1.53371 0.00166 0.00000 -0.06744 -0.06737 1.46634 D50 -0.57714 0.00297 0.00000 -0.02776 -0.02718 -0.60432 D51 -2.59751 -0.00217 0.00000 -0.09365 -0.09440 -2.69192 D52 -2.73017 0.00062 0.00000 -0.07587 -0.07578 -2.80595 D53 1.44217 0.00193 0.00000 -0.03619 -0.03559 1.40658 D54 -0.57821 -0.00321 0.00000 -0.10208 -0.10281 -0.68102 D55 -0.22018 -0.00315 0.00000 -0.13087 -0.13063 -0.35081 D56 -2.53144 0.00079 0.00000 -0.07709 -0.07695 -2.60838 D57 1.78889 -0.00072 0.00000 -0.09927 -0.09925 1.68965 D58 -2.35929 -0.00338 0.00000 -0.11792 -0.11795 -2.47724 D59 1.61264 0.00056 0.00000 -0.06414 -0.06427 1.54837 D60 -0.35022 -0.00095 0.00000 -0.08631 -0.08657 -0.43679 D61 1.92037 -0.00277 0.00000 -0.12818 -0.12813 1.79224 D62 -0.39089 0.00117 0.00000 -0.07440 -0.07445 -0.46533 D63 -2.35374 -0.00034 0.00000 -0.09658 -0.09675 -2.45049 D64 0.21791 0.00301 0.00000 0.13497 0.13469 0.35260 D65 2.53929 -0.00034 0.00000 0.08550 0.08544 2.62473 D66 -1.79390 0.00081 0.00000 0.10493 0.10489 -1.68901 D67 2.35542 0.00327 0.00000 0.12340 0.12337 2.47879 D68 -1.60639 -0.00008 0.00000 0.07393 0.07412 -1.53227 D69 0.34361 0.00107 0.00000 0.09336 0.09357 0.43718 D70 -1.93341 0.00277 0.00000 0.13637 0.13626 -1.79715 D71 0.38797 -0.00058 0.00000 0.08690 0.08701 0.47497 D72 2.33796 0.00057 0.00000 0.10633 0.10646 2.44442 D73 -1.07185 -0.00056 0.00000 -0.00608 -0.00656 -1.07841 D74 1.08077 -0.00057 0.00000 -0.00913 -0.00957 1.07120 D75 3.11498 -0.00126 0.00000 -0.00915 -0.00964 3.10534 D76 2.84516 0.00113 0.00000 0.02915 0.02960 2.87477 D77 -1.28540 0.00112 0.00000 0.02610 0.02659 -1.25881 D78 0.74881 0.00043 0.00000 0.02608 0.02652 0.77534 D79 0.89463 0.00035 0.00000 0.01210 0.01210 0.90673 D80 3.04725 0.00034 0.00000 0.00905 0.00909 3.05634 D81 -1.20172 -0.00035 0.00000 0.00903 0.00902 -1.19270 D82 -3.09469 0.00083 0.00000 0.01295 0.01297 -3.08172 D83 -1.00179 0.00051 0.00000 0.01620 0.01622 -0.98557 D84 1.09423 0.00004 0.00000 0.00614 0.00610 1.10033 D85 1.04996 0.00235 0.00000 0.03157 0.03171 1.08167 D86 -3.14032 0.00203 0.00000 0.03481 0.03496 -3.10537 D87 -1.04431 0.00156 0.00000 0.02476 0.02484 -1.01947 D88 -0.98461 -0.00130 0.00000 -0.00150 -0.00160 -0.98621 D89 1.10829 -0.00162 0.00000 0.00175 0.00165 1.10994 D90 -3.07888 -0.00209 0.00000 -0.00830 -0.00847 -3.08734 D91 -3.09876 0.00016 0.00000 0.01345 0.01349 -3.08527 D92 1.09989 0.00275 0.00000 0.02216 0.02241 1.12229 D93 -0.98896 -0.00235 0.00000 0.00072 0.00043 -0.98853 Item Value Threshold Converged? Maximum Force 0.029359 0.002500 NO RMS Force 0.004705 0.001667 NO Maximum Displacement 0.457653 0.010000 NO RMS Displacement 0.114604 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.837478 0.000000 3 O 1.494328 2.614882 0.000000 4 O 1.486364 2.630697 2.514118 0.000000 5 O 1.494743 2.614375 2.511865 2.517125 0.000000 6 C 2.744898 1.527055 3.075435 3.948680 2.990124 7 N 4.139284 2.561633 4.407042 5.182803 4.416070 8 C 4.707663 2.990578 4.858965 5.494594 5.348392 9 C 5.073325 3.507231 5.590538 6.050554 5.033378 10 C 6.143208 4.486180 6.124202 6.995292 6.715897 11 C 6.455919 4.881716 6.776328 7.484073 6.441920 12 N 6.942584 5.268760 7.073417 7.885316 7.228313 13 C 8.069651 6.512085 8.008315 9.119516 8.312945 14 C 9.074014 7.473676 8.923925 10.019673 9.495107 15 O 10.136894 8.625909 9.885390 11.174754 10.478784 16 H 2.413417 1.095496 3.540322 2.804714 2.878103 17 H 2.395659 1.095008 2.792659 2.847149 3.529875 18 H 2.830966 2.149333 2.605007 4.177054 3.184015 19 H 2.925185 2.131564 3.478995 4.186505 2.595435 20 H 4.884094 3.070902 5.284776 5.410629 5.570036 21 H 4.358444 2.849487 4.256625 5.099627 5.242012 22 H 5.264420 3.606980 6.002081 6.009037 5.269663 23 H 5.018037 3.732897 5.605014 6.093299 4.660114 24 H 6.816504 5.114702 6.822094 7.500885 7.514714 25 H 6.313779 4.843817 6.038079 7.272676 6.916235 26 H 7.246755 5.641574 7.705165 8.190198 7.147953 27 H 6.713093 5.323865 6.892884 7.886481 6.570775 28 H 7.505274 5.742998 7.759408 8.315391 7.821050 29 H 7.763354 6.366528 7.542744 8.920018 7.979997 30 H 8.696293 7.146642 8.733650 9.774071 8.781318 31 H 9.497786 7.798567 9.484481 10.338912 9.931243 32 H 8.737907 7.182642 8.475565 9.628379 9.314007 33 H 10.826233 9.303787 10.529398 11.811980 11.254046 6 7 8 9 10 6 C 0.000000 7 N 1.481048 0.000000 8 C 2.505080 1.438300 0.000000 9 C 2.518598 1.439620 2.378876 0.000000 10 C 3.751827 2.431862 1.528296 2.925920 0.000000 11 C 3.761972 2.433883 2.929156 1.528908 2.620508 12 N 4.302210 2.833696 2.573902 2.572083 1.526873 13 C 5.388452 4.010879 3.827474 3.810825 2.510521 14 C 6.513035 5.129997 4.566066 5.088232 3.050765 15 O 7.538990 6.215441 5.813237 6.135842 4.320565 16 H 2.184929 2.910458 3.329003 3.449899 4.826976 17 H 2.192609 2.845357 2.730428 3.968618 4.206427 18 H 1.094582 2.095294 2.932664 3.302662 3.977132 19 H 1.092722 2.096759 3.382984 2.566945 4.515277 20 H 3.034021 2.132648 1.107571 2.667446 2.178736 21 H 2.610145 2.083658 1.093996 3.327921 2.112196 22 H 3.056555 2.139280 2.668451 1.109503 3.345419 23 H 2.628808 2.083614 3.326379 1.093351 3.916562 24 H 4.626296 3.357367 2.168190 3.761663 1.094860 25 H 3.977375 2.852484 2.160900 3.578927 1.092305 26 H 4.642999 3.361951 3.764212 2.173675 3.404165 27 H 3.994191 2.858828 3.584754 2.165507 3.190636 28 H 4.962954 3.486332 3.028305 3.024737 2.050839 29 H 5.118567 3.906495 3.907035 3.945654 2.731416 30 H 5.961973 4.594826 4.621964 4.073897 3.441777 31 H 6.961773 5.515836 4.847249 5.306002 3.394190 32 H 6.336738 5.040836 4.263848 5.290386 2.757392 33 H 8.292955 6.971617 6.425515 6.959880 4.903286 11 12 13 14 15 11 C 0.000000 12 N 1.526990 0.000000 13 C 2.483435 1.503952 0.000000 14 C 3.855901 2.538689 1.528812 0.000000 15 O 4.787004 3.703579 2.327634 1.413594 0.000000 16 H 4.921016 5.434805 6.798614 7.780304 8.990228 17 H 5.180753 5.251556 6.483634 7.248328 8.451957 18 H 4.284078 4.661386 5.523011 6.595502 7.509537 19 H 3.878069 4.758145 5.799205 7.072008 8.021493 20 H 3.354342 3.040312 4.445215 5.061750 6.403187 21 H 3.917895 3.447517 4.497180 5.071070 6.265578 22 H 2.173030 3.029577 4.421325 5.545924 6.699384 23 H 2.115320 3.448828 4.477977 5.879765 6.787176 24 H 3.409167 2.104200 2.943146 2.966311 4.340276 25 H 3.187703 2.129177 2.505415 2.942971 4.005202 26 H 1.095198 2.097402 2.900457 4.142977 5.020036 27 H 1.092031 2.130147 2.469965 3.990468 4.646055 28 H 2.049349 1.025564 2.030813 2.632498 3.885649 29 H 2.791413 2.110710 1.092477 2.171904 2.599828 30 H 2.569371 2.115258 1.093806 2.142086 2.519036 31 H 4.082496 2.773955 2.170110 1.103529 2.090975 32 H 4.291100 2.838941 2.180195 1.098106 2.083752 33 H 5.650165 4.454676 3.191247 1.951692 0.970289 16 17 18 19 20 16 H 0.000000 17 H 1.778193 0.000000 18 H 3.070987 2.561910 0.000000 19 H 2.460745 3.066389 1.755793 0.000000 20 H 3.083048 2.733999 3.691349 3.826265 0.000000 21 H 3.453556 2.288317 2.720998 3.660306 1.766481 22 H 3.231034 4.022886 4.012818 3.108712 2.475619 23 H 3.647446 4.434840 3.378970 2.214186 3.657321 24 H 5.367417 4.663860 4.894326 5.441975 2.379601 25 H 5.385937 4.532565 3.900013 4.774784 3.047774 26 H 5.499941 5.971501 5.276363 4.642746 3.940172 27 H 5.499080 5.704011 4.308645 3.980358 4.219794 28 H 5.750343 5.672426 5.453420 5.410206 3.144830 29 H 6.803224 6.373903 5.054283 5.519234 4.737216 30 H 7.333931 7.240200 6.176518 6.201944 5.152258 31 H 7.969590 7.551372 7.190683 7.509918 5.112349 32 H 7.582349 6.818165 6.324142 7.036101 4.794900 33 H 9.679525 9.041009 8.241087 8.841857 6.961892 21 22 23 24 25 21 H 0.000000 22 H 3.663530 0.000000 23 H 4.150627 1.768268 0.000000 24 H 2.588029 3.929791 4.816636 0.000000 25 H 2.311708 4.210680 4.424141 1.771669 0.000000 26 H 4.817954 2.375717 2.598053 3.971105 4.088203 27 H 4.427395 3.047068 2.321747 4.095059 3.426046 28 H 3.955033 3.129386 3.953004 2.137607 2.858975 29 H 4.407392 4.764074 4.473088 3.394662 2.331970 30 H 5.404006 4.636010 4.576322 3.863856 3.555616 31 H 5.454441 5.554707 6.158946 3.048169 3.594746 32 H 4.555356 5.753281 6.157895 2.517810 2.451693 33 H 6.799546 7.467376 7.668372 4.742930 4.565826 26 27 28 29 30 26 H 0.000000 27 H 1.770237 0.000000 28 H 2.126429 2.857017 0.000000 29 H 3.462744 2.424631 2.923809 0.000000 30 H 2.632501 2.404816 2.399718 1.770077 0.000000 31 H 4.125482 4.431251 2.435062 3.082015 2.502762 32 H 4.760970 4.487775 3.025651 2.518804 3.066083 33 H 5.861257 5.580085 4.527572 3.480954 3.433777 31 32 33 31 H 0.000000 32 H 1.780802 0.000000 33 H 2.369920 2.316535 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.989346 -0.278146 -0.171851 2 6 0 -2.350997 -0.053953 0.629322 3 8 0 -3.758446 -1.437314 -1.086199 4 8 0 -4.914033 -0.545451 0.960747 5 8 0 -4.199560 1.026139 -0.871070 6 6 0 -1.325062 0.327242 -0.435594 7 7 0 0.086825 0.420662 0.001843 8 6 0 0.580369 -0.569071 0.921382 9 6 0 0.654630 1.716770 0.266808 10 6 0 2.070775 -0.809473 0.683504 11 6 0 2.152207 1.707577 -0.040987 12 7 0 2.889219 0.452433 0.420666 13 6 0 4.061222 0.181617 -0.482074 14 6 0 5.064735 -0.815507 0.097557 15 8 0 6.107544 -0.862846 -0.855626 16 1 0 -2.450724 0.723509 1.394645 17 1 0 -2.108182 -1.000247 1.123902 18 1 0 -1.376761 -0.395740 -1.255798 19 1 0 -1.618201 1.295202 -0.849311 20 1 0 0.394124 -0.309535 1.981885 21 1 0 0.085254 -1.527691 0.740454 22 1 0 0.485017 2.069965 1.304826 23 1 0 0.208383 2.462117 -0.397074 24 1 0 2.526768 -1.277945 1.561754 25 1 0 2.209568 -1.477003 -0.169883 26 1 0 2.657965 2.536567 0.465415 27 1 0 2.319215 1.814312 -1.114881 28 1 0 3.299181 0.701375 1.327165 29 1 0 3.669347 -0.173544 -1.438003 30 1 0 4.578554 1.129254 -0.657469 31 1 0 5.423863 -0.462177 1.079372 32 1 0 4.604722 -1.802357 0.240216 33 1 0 6.757820 -1.522825 -0.567476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6156021 0.1623324 0.1575415 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1206.5320894580 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.09263558 A.U. after 13 cycles Convg = 0.6851D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005503156 RMS 0.001398851 Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00230 0.00238 0.00258 0.00332 Eigenvalues --- 0.00408 0.00423 0.00981 0.01119 0.01374 Eigenvalues --- 0.02240 0.02399 0.03254 0.03430 0.03619 Eigenvalues --- 0.03859 0.04120 0.04543 0.04672 0.04783 Eigenvalues --- 0.04794 0.04851 0.05147 0.05258 0.05261 Eigenvalues --- 0.05578 0.05757 0.05803 0.05900 0.07583 Eigenvalues --- 0.07691 0.08317 0.08460 0.08601 0.08870 Eigenvalues --- 0.08934 0.09070 0.09970 0.10360 0.10497 Eigenvalues --- 0.10703 0.10777 0.11635 0.12282 0.12712 Eigenvalues --- 0.13333 0.13360 0.15761 0.15955 0.17040 Eigenvalues --- 0.17989 0.20023 0.20556 0.21883 0.21913 Eigenvalues --- 0.22021 0.22292 0.24385 0.25008 0.25026 Eigenvalues --- 0.26653 0.27287 0.27510 0.27843 0.30090 Eigenvalues --- 0.31598 0.31642 0.32451 0.32897 0.33275 Eigenvalues --- 0.34209 0.34241 0.34281 0.34303 0.34316 Eigenvalues --- 0.34379 0.34397 0.34400 0.34413 0.34435 Eigenvalues --- 0.34525 0.34623 0.34643 0.34686 0.34751 Eigenvalues --- 0.34932 0.39328 0.41760 0.43866 0.51357 Eigenvalues --- 0.52801 0.53315 0.568321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.98609 -0.98609 Cosine: 0.754 > 0.500 Length: 1.331 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.178 Iteration 1 RMS(Cart)= 0.17503003 RMS(Int)= 0.00662051 Iteration 2 RMS(Cart)= 0.01341595 RMS(Int)= 0.00082214 Iteration 3 RMS(Cart)= 0.00005224 RMS(Int)= 0.00082160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47233 0.00261 0.00596 -0.00040 0.00556 3.47789 R2 2.82387 -0.00529 -0.00837 -0.00135 -0.00972 2.81415 R3 2.80882 -0.00530 -0.00859 -0.00152 -0.01011 2.79871 R4 2.82466 -0.00550 -0.00774 -0.00207 -0.00981 2.81485 R5 2.88572 -0.00157 -0.00195 -0.00114 -0.00309 2.88263 R6 2.07019 0.00006 0.00045 -0.00021 0.00024 2.07042 R7 2.06926 0.00007 0.00061 -0.00026 0.00035 2.06961 R8 2.79877 0.00185 -0.00087 0.00255 0.00168 2.80045 R9 2.06846 0.00055 -0.00012 0.00086 0.00073 2.06919 R10 2.06494 0.00018 -0.00022 0.00036 0.00014 2.06508 R11 2.71799 -0.00184 -0.00264 -0.00052 -0.00191 2.71609 R12 2.72049 -0.00328 -0.00260 -0.00226 -0.00368 2.71681 R13 2.88806 0.00103 -0.00436 0.00561 0.00147 2.88953 R14 2.09301 0.00032 0.00138 -0.00032 0.00106 2.09406 R15 2.06735 -0.00024 0.00073 -0.00097 -0.00024 2.06711 R16 2.88922 0.00068 -0.00445 0.00430 -0.00015 2.88907 R17 2.09666 0.00043 0.00166 -0.00038 0.00128 2.09793 R18 2.06613 0.00010 0.00026 -0.00021 0.00005 2.06618 R19 2.88537 0.00348 0.00303 0.00118 0.00301 2.88838 R20 2.06899 -0.00026 0.00028 -0.00053 -0.00025 2.06873 R21 2.06416 -0.00080 0.00002 -0.00099 -0.00097 2.06319 R22 2.88559 0.00420 0.00263 0.00203 0.00335 2.88894 R23 2.06962 -0.00013 0.00028 -0.00038 -0.00010 2.06953 R24 2.06364 -0.00078 -0.00015 -0.00085 -0.00100 2.06264 R25 2.84206 0.00172 0.00105 0.00107 0.00212 2.84418 R26 1.93803 -0.00075 0.00057 -0.00114 -0.00058 1.93746 R27 2.88904 -0.00046 -0.00131 0.00002 -0.00129 2.88775 R28 2.06448 -0.00014 -0.00041 0.00014 -0.00027 2.06421 R29 2.06699 -0.00015 -0.00009 -0.00014 -0.00022 2.06677 R30 2.67131 -0.00105 -0.00139 -0.00013 -0.00152 2.66979 R31 2.08537 0.00062 0.00105 0.00018 0.00123 2.08659 R32 2.07512 0.00064 0.00041 0.00061 0.00102 2.07614 R33 1.83358 -0.00085 -0.00056 -0.00058 -0.00114 1.83244 A1 1.79637 -0.00364 -0.00219 -0.00422 -0.00647 1.78990 A2 1.81769 -0.00376 -0.00234 -0.00457 -0.00697 1.81072 A3 1.79558 -0.00369 -0.00492 -0.00256 -0.00756 1.78801 A4 2.00741 0.00289 0.00348 0.00229 0.00571 2.01312 A5 1.99586 0.00261 0.00194 0.00293 0.00476 2.00061 A6 2.01073 0.00271 0.00181 0.00321 0.00490 2.01563 A7 1.90226 -0.00149 -0.00240 -0.00141 -0.00383 1.89843 A8 1.88602 0.00004 -0.00261 0.00101 -0.00160 1.88442 A9 1.86420 0.00012 0.00254 -0.00304 -0.00049 1.86371 A10 1.95108 0.00071 0.00150 0.00042 0.00188 1.95297 A11 1.96246 0.00060 -0.00063 0.00233 0.00170 1.96416 A12 1.89437 -0.00003 0.00157 0.00050 0.00207 1.89644 A13 2.03783 -0.00135 -0.00201 -0.00150 -0.00352 2.03431 A14 1.90281 -0.00065 0.00147 -0.00179 -0.00033 1.90248 A15 1.88066 0.00073 0.00183 -0.00196 -0.00019 1.88047 A16 1.88390 0.00180 0.00157 0.00556 0.00715 1.89105 A17 1.88777 -0.00051 -0.00362 -0.00101 -0.00465 1.88312 A18 1.86368 0.00008 0.00101 0.00088 0.00188 1.86557 A19 2.06297 -0.00031 -0.00668 -0.00421 -0.01209 2.05088 A20 2.07961 -0.00205 -0.00173 -0.01152 -0.01463 2.06498 A21 1.94606 0.00117 -0.00320 -0.01491 -0.01947 1.92659 A22 1.92130 0.00063 -0.00285 -0.00407 -0.00842 1.91288 A23 1.97491 0.00094 0.00551 -0.00195 0.00389 1.97880 A24 1.91978 -0.00123 -0.00092 0.00211 0.00168 1.92146 A25 1.92824 -0.00091 0.00061 -0.00349 -0.00257 1.92567 A26 1.85228 0.00040 -0.00197 0.00681 0.00540 1.85767 A27 1.86250 0.00011 -0.00071 0.00141 0.00049 1.86299 A28 1.92183 0.00043 -0.00297 -0.00676 -0.01151 1.91031 A29 1.98068 0.00078 0.00613 -0.00230 0.00423 1.98491 A30 1.91879 -0.00132 -0.00058 0.00121 0.00118 1.91997 A31 1.91771 -0.00055 -0.00037 -0.00035 -0.00036 1.91735 A32 1.85630 0.00047 -0.00272 0.00744 0.00540 1.86170 A33 1.86363 0.00016 0.00017 0.00172 0.00162 1.86525 A34 2.00372 -0.00159 -0.00583 -0.01293 -0.02339 1.98033 A35 1.92689 0.00074 0.00339 0.00497 0.00956 1.93645 A36 1.91947 0.00174 0.00533 0.00160 0.00770 1.92717 A37 1.84260 0.00038 -0.00374 0.00922 0.00715 1.84975 A38 1.87808 -0.00158 -0.00316 -0.00559 -0.00738 1.87069 A39 1.88840 0.00029 0.00445 0.00353 0.00712 1.89552 A40 2.00077 -0.00113 -0.00610 -0.01388 -0.02499 1.97578 A41 1.93339 0.00056 0.00412 0.00658 0.01199 1.94538 A42 1.92536 0.00152 0.00502 -0.00048 0.00528 1.93065 A43 1.83330 0.00042 -0.00454 0.01244 0.00976 1.84305 A44 1.87951 -0.00180 -0.00325 -0.00705 -0.00888 1.87063 A45 1.88609 0.00038 0.00522 0.00342 0.00770 1.89379 A46 2.06310 -0.00065 0.00043 -0.02191 -0.02583 2.03727 A47 1.95220 -0.00007 -0.00292 0.00054 -0.00091 1.95129 A48 1.83665 0.00054 0.00233 0.01006 0.01320 1.84985 A49 1.92055 -0.00044 -0.00445 0.00061 -0.00226 1.91829 A50 1.83449 0.00058 0.00284 0.00984 0.01354 1.84802 A51 1.83667 0.00027 0.00337 0.00538 0.00791 1.84458 A52 1.98383 -0.00060 -0.00195 -0.00029 -0.00223 1.98160 A53 1.87993 -0.00027 -0.00272 -0.00009 -0.00280 1.87713 A54 1.88475 -0.00087 -0.00266 -0.00127 -0.00391 1.88084 A55 1.93389 0.00041 0.00219 -0.00025 0.00189 1.93578 A56 1.89168 0.00102 0.00289 0.00085 0.00370 1.89538 A57 1.88704 0.00030 0.00242 0.00110 0.00345 1.89049 A58 1.82391 -0.00236 -0.00456 -0.00104 -0.00560 1.81831 A59 1.91996 -0.00002 -0.00028 -0.00096 -0.00122 1.91873 A60 1.93951 0.00023 -0.00140 0.00177 0.00040 1.93991 A61 1.95042 0.00098 0.00283 -0.00052 0.00227 1.95270 A62 1.94608 0.00148 0.00395 0.00150 0.00541 1.95149 A63 1.88440 -0.00033 -0.00055 -0.00073 -0.00132 1.88308 A64 1.89328 0.00107 0.00430 -0.00038 0.00392 1.89720 D1 1.11018 -0.00020 -0.00248 -0.02203 -0.02452 1.08566 D2 -3.04935 -0.00019 -0.00374 -0.02175 -0.02546 -3.07481 D3 -1.01416 -0.00014 -0.00188 -0.02223 -0.02410 -1.03826 D4 -3.07252 -0.00009 -0.00054 -0.02318 -0.02375 -3.09627 D5 -0.94886 -0.00008 -0.00179 -0.02290 -0.02470 -0.97356 D6 1.08633 -0.00004 0.00006 -0.02338 -0.02333 1.06300 D7 -0.96868 -0.00021 -0.00173 -0.02260 -0.02434 -0.99302 D8 1.15498 -0.00020 -0.00299 -0.02232 -0.02529 1.12970 D9 -3.09301 -0.00016 -0.00113 -0.02280 -0.02393 -3.11694 D10 -3.03998 -0.00089 -0.00776 -0.05017 -0.05794 -3.09792 D11 -0.90026 -0.00001 -0.00592 -0.04529 -0.05122 -0.95148 D12 1.11620 0.00014 -0.00304 -0.04624 -0.04928 1.06692 D13 1.15954 -0.00041 -0.00387 -0.05076 -0.05463 1.10492 D14 -2.98392 0.00047 -0.00203 -0.04588 -0.04791 -3.03183 D15 -0.96746 0.00062 0.00085 -0.04683 -0.04597 -1.01343 D16 -0.97643 -0.00135 -0.00657 -0.05344 -0.06001 -1.03644 D17 1.16329 -0.00046 -0.00473 -0.04856 -0.05330 1.11000 D18 -3.10343 -0.00032 -0.00185 -0.04951 -0.05135 3.12840 D19 0.70401 0.00096 0.01203 0.12637 0.13855 0.84256 D20 -1.75397 0.00234 0.03343 0.17906 0.21229 -1.54168 D21 -1.44549 0.00133 0.01023 0.12530 0.13570 -1.30979 D22 2.37972 0.00271 0.03163 0.17799 0.20944 2.58916 D23 2.82729 0.00057 0.01007 0.12193 0.13221 2.95950 D24 0.36931 0.00196 0.03148 0.17462 0.20595 0.57527 D25 2.60529 0.00099 0.00717 0.03572 0.04298 2.64827 D26 -1.51088 0.00096 0.00983 0.02661 0.03602 -1.47486 D27 0.57023 0.00086 0.01188 0.02859 0.04039 0.61063 D28 -1.17088 -0.00144 -0.01215 -0.01230 -0.02375 -1.19463 D29 0.99613 -0.00147 -0.00948 -0.02141 -0.03070 0.96543 D30 3.07724 -0.00157 -0.00743 -0.01943 -0.02633 3.05091 D31 -2.60884 -0.00057 -0.00815 -0.02766 -0.03608 -2.64492 D32 1.51652 -0.00075 -0.00990 -0.02035 -0.02988 1.48663 D33 -0.56915 -0.00054 -0.01367 -0.02187 -0.03561 -0.60476 D34 1.17408 0.00116 0.01302 0.01793 0.03024 1.20433 D35 -0.98374 0.00099 0.01128 0.02524 0.03644 -0.94730 D36 -3.06941 0.00120 0.00751 0.02371 0.03071 -3.03870 D37 0.72367 0.00082 0.01581 0.08284 0.09815 0.82183 D38 2.80363 0.00076 0.00944 0.08962 0.09835 2.90198 D39 -1.39696 0.00269 0.01994 0.09811 0.11833 -1.27863 D40 -1.47010 -0.00019 0.01032 0.09079 0.10102 -1.36908 D41 0.60986 -0.00024 0.00395 0.09757 0.10122 0.71108 D42 2.69245 0.00168 0.01445 0.10606 0.12120 2.81365 D43 2.80050 -0.00008 0.01195 0.08712 0.09876 2.89926 D44 -1.40272 -0.00013 0.00558 0.09389 0.09895 -1.30377 D45 0.67986 0.00179 0.01608 0.10239 0.11894 0.79880 D46 -0.72768 -0.00080 -0.01732 -0.09420 -0.11100 -0.83868 D47 -2.79834 -0.00098 -0.01027 -0.10563 -0.11511 -2.91345 D48 1.39724 -0.00281 -0.02207 -0.11381 -0.13617 1.26107 D49 1.46634 0.00011 -0.01183 -0.10218 -0.11395 1.35239 D50 -0.60432 -0.00007 -0.00477 -0.11361 -0.11806 -0.72237 D51 -2.69192 -0.00190 -0.01657 -0.12179 -0.13912 -2.83104 D52 -2.80595 0.00027 -0.01330 -0.09633 -0.10931 -2.91526 D53 1.40658 0.00009 -0.00625 -0.10777 -0.11342 1.29316 D54 -0.68102 -0.00173 -0.01805 -0.11594 -0.13448 -0.81551 D55 -0.35081 -0.00169 -0.02293 -0.14932 -0.17132 -0.52213 D56 -2.60838 -0.00035 -0.01351 -0.12979 -0.14320 -2.75158 D57 1.68965 -0.00093 -0.01742 -0.14199 -0.15956 1.53008 D58 -2.47724 -0.00191 -0.02071 -0.15426 -0.17404 -2.65128 D59 1.54837 -0.00057 -0.01128 -0.13472 -0.14593 1.40245 D60 -0.43679 -0.00115 -0.01520 -0.14693 -0.16229 -0.59907 D61 1.79224 -0.00170 -0.02249 -0.16019 -0.18223 1.61001 D62 -0.46533 -0.00036 -0.01307 -0.14066 -0.15411 -0.61944 D63 -2.45049 -0.00095 -0.01698 -0.15287 -0.17047 -2.62096 D64 0.35260 0.00164 0.02364 0.15485 0.17751 0.53011 D65 2.62473 0.00049 0.01500 0.13589 0.15081 2.77554 D66 -1.68901 0.00090 0.01841 0.14739 0.16591 -1.52310 D67 2.47879 0.00196 0.02166 0.16356 0.18425 2.66304 D68 -1.53227 0.00081 0.01301 0.14459 0.15755 -1.37472 D69 0.43718 0.00122 0.01643 0.15610 0.17265 0.60983 D70 -1.79715 0.00180 0.02392 0.17025 0.19367 -1.60348 D71 0.47497 0.00065 0.01527 0.15129 0.16698 0.64195 D72 2.44442 0.00106 0.01869 0.16279 0.18208 2.62650 D73 -1.07841 -0.00055 -0.00115 -0.00885 -0.01125 -1.08967 D74 1.07120 -0.00061 -0.00168 -0.00944 -0.01236 1.05884 D75 3.10534 -0.00086 -0.00169 -0.00886 -0.01180 3.09355 D76 2.87477 0.00081 0.00520 0.02064 0.02708 2.90185 D77 -1.25881 0.00074 0.00467 0.02005 0.02597 -1.23283 D78 0.77534 0.00050 0.00466 0.02064 0.02654 0.80187 D79 0.90673 0.00020 0.00212 0.00625 0.00836 0.91509 D80 3.05634 0.00014 0.00160 0.00566 0.00726 3.06360 D81 -1.19270 -0.00010 0.00158 0.00625 0.00782 -1.18488 D82 -3.08172 0.00056 0.00228 0.04382 0.04609 -3.03563 D83 -0.98557 0.00036 0.00285 0.04212 0.04497 -0.94060 D84 1.10033 0.00009 0.00107 0.04172 0.04279 1.14312 D85 1.08167 0.00102 0.00557 0.04433 0.04993 1.13159 D86 -3.10537 0.00083 0.00614 0.04264 0.04880 -3.05656 D87 -1.01947 0.00055 0.00436 0.04224 0.04662 -0.97285 D88 -0.98621 -0.00021 -0.00028 0.04262 0.04231 -0.94390 D89 1.10994 -0.00040 0.00029 0.04092 0.04119 1.15113 D90 -3.08734 -0.00068 -0.00149 0.04052 0.03900 -3.04834 D91 -3.08527 -0.00002 0.00237 0.00209 0.00447 -3.08080 D92 1.12229 0.00091 0.00393 0.00413 0.00811 1.13041 D93 -0.98853 -0.00040 0.00008 0.00437 0.00439 -0.98414 Item Value Threshold Converged? Maximum Force 0.005503 0.002500 NO RMS Force 0.001399 0.001667 YES Maximum Displacement 0.707482 0.010000 NO RMS Displacement 0.174623 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.840420 0.000000 3 O 1.489185 2.606957 0.000000 4 O 1.481015 2.622204 2.509815 0.000000 5 O 1.489552 2.605289 2.507014 2.512118 0.000000 6 C 2.742433 1.525421 3.047914 3.937823 2.990278 7 N 4.139870 2.558204 4.408576 5.171299 4.395762 8 C 4.738959 3.027823 4.865626 5.530645 5.357533 9 C 4.975116 3.385556 5.536343 5.900839 4.932745 10 C 6.197267 4.528020 6.193027 7.050823 6.721935 11 C 6.394910 4.798242 6.780610 7.373207 6.349064 12 N 6.944220 5.235274 7.143927 7.839471 7.193862 13 C 8.204150 6.579574 8.253790 9.195742 8.394428 14 C 9.194371 7.521917 9.157435 10.083637 9.563120 15 O 10.356767 8.743118 10.258438 11.328896 10.632882 16 H 2.414891 1.095622 3.533075 2.805735 2.855647 17 H 2.398033 1.095192 2.795829 2.827540 3.521841 18 H 2.852311 2.147947 2.592801 4.175826 3.236594 19 H 2.893837 2.130050 3.406143 4.165647 2.565033 20 H 4.857981 3.051589 5.216702 5.379060 5.554977 21 H 4.464744 2.975412 4.309107 5.240018 5.308012 22 H 5.111965 3.431237 5.878067 5.785675 5.154565 23 H 4.886222 3.579968 5.545188 5.896265 4.518904 24 H 6.864233 5.163563 6.850150 7.560921 7.531190 25 H 6.419242 4.928007 6.182792 7.407998 6.924851 26 H 7.153606 5.543882 7.682948 8.040877 7.014910 27 H 6.646766 5.226600 6.891493 7.777862 6.472744 28 H 7.367794 5.576441 7.695594 8.110539 7.666002 29 H 8.036608 6.555955 7.934619 9.149128 8.183061 30 H 8.782809 7.162380 8.951318 9.779899 8.822389 31 H 9.461905 7.705343 9.555332 10.226133 9.866072 32 H 8.920481 7.299635 8.746380 9.784580 9.433041 33 H 11.046784 9.419921 10.901936 11.970820 11.407814 6 7 8 9 10 6 C 0.000000 7 N 1.481935 0.000000 8 C 2.495877 1.437291 0.000000 9 C 2.506818 1.437675 2.360569 0.000000 10 C 3.752238 2.424525 1.529075 2.910719 0.000000 11 C 3.756077 2.422438 2.914028 1.528829 2.602896 12 N 4.321352 2.842078 2.556462 2.552682 1.528463 13 C 5.507199 4.082329 3.849135 3.831378 2.511998 14 C 6.600776 5.175499 4.561028 5.080885 3.055301 15 O 7.699046 6.302699 5.842359 6.146069 4.335940 16 H 2.184917 2.884811 3.377471 3.254492 4.842920 17 H 2.192497 2.866184 2.791259 3.862398 4.299369 18 H 1.094970 2.101604 2.867727 3.348780 3.963994 19 H 1.092795 2.094169 3.387065 2.592834 4.497313 20 H 3.011144 2.134869 1.108130 2.635224 2.177967 21 H 2.609205 2.083876 1.093869 3.314039 2.116879 22 H 3.034161 2.140992 2.633919 1.110178 3.312928 23 H 2.622172 2.082778 3.312345 1.093376 3.908508 24 H 4.624567 3.367597 2.175672 3.789431 1.094727 25 H 3.954764 2.793635 2.166779 3.500193 1.091794 26 H 4.637512 3.371666 3.799606 2.182168 3.440368 27 H 3.952886 2.785437 3.494828 2.168853 3.080329 28 H 4.888554 3.426688 2.946401 2.937893 2.061707 29 H 5.326516 4.033370 3.976852 4.011410 2.724102 30 H 6.068122 4.654938 4.628522 4.084774 3.441269 31 H 6.947020 5.487348 4.762605 5.240630 3.367330 32 H 6.442919 5.104336 4.291737 5.305585 2.783561 33 H 8.443022 7.052139 6.449914 6.964512 4.923499 11 12 13 14 15 11 C 0.000000 12 N 1.528762 0.000000 13 C 2.483842 1.505073 0.000000 14 C 3.858671 2.537199 1.528129 0.000000 15 O 4.778129 3.696774 2.321422 1.412792 0.000000 16 H 4.750640 5.318194 6.747438 7.716734 8.963731 17 H 5.132628 5.254283 6.599136 7.343884 8.626572 18 H 4.353640 4.741088 5.748320 6.773663 7.802315 19 H 3.866239 4.766347 5.881586 7.130160 8.135166 20 H 3.329323 2.970836 4.390122 4.963668 6.326093 21 H 3.907256 3.451289 4.559827 5.110046 6.359261 22 H 2.173203 2.952990 4.359669 5.441211 6.598943 23 H 2.119360 3.452069 4.541938 5.916111 6.852376 24 H 3.441633 2.110944 2.876483 2.865443 4.239281 25 H 3.083546 2.124664 2.544627 3.064399 4.138336 26 H 1.095146 2.106387 2.826567 4.105081 4.917178 27 H 1.091502 2.124665 2.512609 4.027811 4.701075 28 H 2.060635 1.025259 2.037359 2.641017 3.875402 29 H 2.775695 2.109499 1.092332 2.172551 2.618222 30 H 2.575935 2.113250 1.093688 2.144140 2.495346 31 H 4.082863 2.751659 2.169101 1.104178 2.092354 32 H 4.300675 2.856483 2.180284 1.098646 2.087215 33 H 5.645968 4.452137 3.187035 1.953152 0.969687 16 17 18 19 20 16 H 0.000000 17 H 1.779770 0.000000 18 H 3.073150 2.542011 0.000000 19 H 2.477271 3.066322 1.757391 0.000000 20 H 3.110303 2.685803 3.597476 3.859603 0.000000 21 H 3.604965 2.473687 2.614812 3.655774 1.767153 22 H 2.989917 3.823167 4.012824 3.182067 2.419304 23 H 3.389113 4.308587 3.474216 2.235767 3.623588 24 H 5.426955 4.743788 4.834631 5.447431 2.414687 25 H 5.427034 4.720179 3.882916 4.679343 3.067047 26 H 5.309140 5.912801 5.341327 4.632745 3.980878 27 H 5.320914 5.644597 4.358492 3.920584 4.142081 28 H 5.499078 5.526245 5.434761 5.352109 2.985021 29 H 6.868806 6.623368 5.387750 5.662820 4.742452 30 H 7.209779 7.297782 6.413838 6.281346 5.074946 31 H 7.770131 7.485088 7.254004 7.493417 4.919796 32 H 7.613748 6.993199 6.486875 7.103703 4.749977 33 H 9.657210 9.215043 8.513419 8.947705 6.877510 21 22 23 24 25 21 H 0.000000 22 H 3.629495 0.000000 23 H 4.143611 1.769894 0.000000 24 H 2.559866 3.951836 4.845287 0.000000 25 H 2.361388 4.135306 4.345940 1.775699 0.000000 26 H 4.851628 2.419233 2.565607 4.088394 4.024156 27 H 4.332164 3.067682 2.373252 4.025320 3.191314 28 H 3.893597 2.958504 3.886052 2.197161 2.897321 29 H 4.528045 4.761032 4.590854 3.298831 2.327671 30 H 5.451396 4.555596 4.635130 3.820234 3.574886 31 H 5.400479 5.377644 6.134706 2.948356 3.691241 32 H 4.623646 5.690633 6.208320 2.412768 2.615968 33 H 6.887801 7.358206 7.726107 4.641275 4.722454 26 27 28 29 30 26 H 0.000000 27 H 1.774695 0.000000 28 H 2.192238 2.897243 0.000000 29 H 3.355119 2.402165 2.927112 0.000000 30 H 2.518366 2.532201 2.400511 1.772075 0.000000 31 H 4.122163 4.493234 2.420730 3.081242 2.520506 32 H 4.756692 4.476385 3.063665 2.504070 3.067138 33 H 5.779095 5.630693 4.525303 3.493715 3.415901 31 32 33 31 H 0.000000 32 H 1.780910 0.000000 33 H 2.377032 2.322045 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.036877 -0.193901 -0.118660 2 6 0 -2.343749 -0.124905 0.599466 3 8 0 -3.917596 -1.285539 -1.124529 4 8 0 -4.900901 -0.496274 1.045574 5 8 0 -4.195699 1.169201 -0.697878 6 6 0 -1.357662 0.247573 -0.503169 7 7 0 0.073923 0.295815 -0.123212 8 6 0 0.603312 -0.819434 0.612842 9 6 0 0.602001 1.530591 0.389985 10 6 0 2.096552 -0.966097 0.318234 11 6 0 2.091666 1.623859 0.059050 12 7 0 2.866118 0.351711 0.403979 13 6 0 4.147955 0.302680 -0.383253 14 6 0 5.137746 -0.743870 0.126871 15 8 0 6.301278 -0.524529 -0.643883 16 1 0 -2.349713 0.613514 1.408842 17 1 0 -2.141366 -1.112417 1.027609 18 1 0 -1.470095 -0.455957 -1.334652 19 1 0 -1.638062 1.233686 -0.881532 20 1 0 0.431692 -0.746616 1.705177 21 1 0 0.129646 -1.747791 0.280660 22 1 0 0.449284 1.662280 1.481695 23 1 0 0.117647 2.378032 -0.102679 24 1 0 2.572910 -1.640655 1.036901 25 1 0 2.249196 -1.363932 -0.686973 26 1 0 2.577952 2.426748 0.623178 27 1 0 2.237725 1.811349 -1.006262 28 1 0 3.146924 0.451441 1.384977 29 1 0 3.886433 0.115780 -1.427218 30 1 0 4.617692 1.288178 -0.317717 31 1 0 5.323541 -0.592485 1.204727 32 1 0 4.744238 -1.760685 -0.008268 33 1 0 6.960511 -1.195994 -0.409704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8307238 0.1588847 0.1543643 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1207.2274075169 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.10037447 A.U. after 14 cycles Convg = 0.7156D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002764111 RMS 0.000765296 Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.97D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00232 0.00236 0.00258 0.00332 Eigenvalues --- 0.00437 0.00450 0.01081 0.01269 0.01374 Eigenvalues --- 0.02273 0.02494 0.03420 0.03452 0.03668 Eigenvalues --- 0.03886 0.04259 0.04673 0.04748 0.04790 Eigenvalues --- 0.04830 0.04888 0.05113 0.05272 0.05320 Eigenvalues --- 0.05612 0.05787 0.05822 0.06003 0.07416 Eigenvalues --- 0.07666 0.08173 0.08374 0.08390 0.08755 Eigenvalues --- 0.08831 0.08909 0.09952 0.10023 0.10604 Eigenvalues --- 0.10732 0.10808 0.11604 0.12258 0.12590 Eigenvalues --- 0.13320 0.13336 0.15042 0.15947 0.16447 Eigenvalues --- 0.17493 0.19858 0.20145 0.21907 0.21927 Eigenvalues --- 0.22058 0.22294 0.24541 0.25020 0.25028 Eigenvalues --- 0.26588 0.27284 0.27514 0.27843 0.30359 Eigenvalues --- 0.31397 0.31998 0.32749 0.33076 0.33730 Eigenvalues --- 0.34223 0.34247 0.34283 0.34313 0.34316 Eigenvalues --- 0.34396 0.34400 0.34407 0.34422 0.34435 Eigenvalues --- 0.34568 0.34626 0.34645 0.34714 0.34751 Eigenvalues --- 0.34959 0.39736 0.41818 0.43913 0.51357 Eigenvalues --- 0.52895 0.53320 0.658801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.211 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.17886734 RMS(Int)= 0.00703721 Iteration 2 RMS(Cart)= 0.01618625 RMS(Int)= 0.00069204 Iteration 3 RMS(Cart)= 0.00006928 RMS(Int)= 0.00069092 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00069092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47789 0.00276 0.00000 0.01645 0.01645 3.49434 R2 2.81415 -0.00016 0.00000 -0.00723 -0.00723 2.80693 R3 2.79871 0.00035 0.00000 -0.00638 -0.00638 2.79233 R4 2.81485 -0.00009 0.00000 -0.00699 -0.00699 2.80786 R5 2.88263 -0.00063 0.00000 -0.00444 -0.00444 2.87819 R6 2.07042 0.00012 0.00000 0.00078 0.00078 2.07120 R7 2.06961 0.00029 0.00000 0.00169 0.00169 2.07130 R8 2.80045 -0.00042 0.00000 -0.00403 -0.00403 2.79642 R9 2.06919 -0.00009 0.00000 -0.00034 -0.00034 2.06885 R10 2.06508 0.00041 0.00000 0.00168 0.00168 2.06677 R11 2.71609 -0.00003 0.00000 0.00005 0.00130 2.71739 R12 2.71681 -0.00030 0.00000 0.00025 0.00141 2.71822 R13 2.88953 -0.00090 0.00000 -0.00608 -0.00601 2.88352 R14 2.09406 0.00001 0.00000 0.00104 0.00104 2.09510 R15 2.06711 0.00045 0.00000 0.00202 0.00202 2.06913 R16 2.88907 -0.00126 0.00000 -0.00801 -0.00786 2.88121 R17 2.09793 -0.00003 0.00000 0.00090 0.00090 2.09883 R18 2.06618 0.00048 0.00000 0.00187 0.00187 2.06805 R19 2.88838 0.00180 0.00000 0.00423 0.00301 2.89138 R20 2.06873 -0.00035 0.00000 -0.00140 -0.00140 2.06733 R21 2.06319 -0.00018 0.00000 -0.00057 -0.00057 2.06263 R22 2.88894 0.00208 0.00000 0.00547 0.00421 2.89315 R23 2.06953 -0.00007 0.00000 -0.00020 -0.00020 2.06932 R24 2.06264 -0.00018 0.00000 -0.00066 -0.00066 2.06198 R25 2.84418 0.00124 0.00000 0.00478 0.00478 2.84896 R26 1.93746 0.00038 0.00000 0.00170 0.00170 1.93915 R27 2.88775 0.00034 0.00000 0.00073 0.00073 2.88847 R28 2.06421 -0.00023 0.00000 -0.00110 -0.00110 2.06310 R29 2.06677 -0.00013 0.00000 -0.00057 -0.00057 2.06621 R30 2.66979 -0.00056 0.00000 -0.00237 -0.00237 2.66742 R31 2.08659 0.00030 0.00000 0.00198 0.00198 2.08858 R32 2.07614 0.00030 0.00000 0.00164 0.00164 2.07778 R33 1.83244 -0.00023 0.00000 -0.00119 -0.00119 1.83126 A1 1.78990 -0.00045 0.00000 -0.00466 -0.00466 1.78524 A2 1.81072 0.00010 0.00000 -0.00127 -0.00127 1.80945 A3 1.78801 0.00024 0.00000 -0.00167 -0.00167 1.78634 A4 2.01312 0.00018 0.00000 0.00344 0.00344 2.01656 A5 2.00061 0.00003 0.00000 0.00118 0.00117 2.00178 A6 2.01563 -0.00013 0.00000 0.00084 0.00084 2.01647 A7 1.89843 -0.00016 0.00000 -0.00303 -0.00303 1.89540 A8 1.88442 -0.00042 0.00000 -0.00685 -0.00684 1.87758 A9 1.86371 0.00021 0.00000 0.00255 0.00255 1.86626 A10 1.95297 0.00037 0.00000 0.00398 0.00396 1.95693 A11 1.96416 -0.00018 0.00000 -0.00198 -0.00198 1.96218 A12 1.89644 0.00017 0.00000 0.00496 0.00496 1.90140 A13 2.03431 -0.00109 0.00000 -0.01060 -0.01060 2.02371 A14 1.90248 0.00028 0.00000 0.00235 0.00229 1.90477 A15 1.88047 0.00107 0.00000 0.01351 0.01347 1.89393 A16 1.89105 0.00024 0.00000 -0.00165 -0.00166 1.88939 A17 1.88312 -0.00040 0.00000 -0.00746 -0.00742 1.87570 A18 1.86557 -0.00004 0.00000 0.00512 0.00506 1.87062 A19 2.05088 -0.00133 0.00000 -0.03343 -0.03514 2.01574 A20 2.06498 -0.00131 0.00000 -0.03043 -0.03220 2.03279 A21 1.92659 0.00156 0.00000 -0.00221 -0.00392 1.92267 A22 1.91288 -0.00033 0.00000 -0.00555 -0.00654 1.90633 A23 1.97880 0.00079 0.00000 0.01223 0.01252 1.99132 A24 1.92146 -0.00052 0.00000 -0.00700 -0.00671 1.91475 A25 1.92567 -0.00077 0.00000 -0.01025 -0.01001 1.91566 A26 1.85767 0.00090 0.00000 0.01073 0.01112 1.86879 A27 1.86299 -0.00006 0.00000 -0.00006 -0.00017 1.86282 A28 1.91031 -0.00047 0.00000 -0.00810 -0.00885 1.90147 A29 1.98491 0.00059 0.00000 0.01073 0.01085 1.99576 A30 1.91997 -0.00028 0.00000 -0.00411 -0.00380 1.91617 A31 1.91735 -0.00063 0.00000 -0.00797 -0.00782 1.90953 A32 1.86170 0.00094 0.00000 0.00997 0.01030 1.87201 A33 1.86525 -0.00011 0.00000 -0.00024 -0.00033 1.86492 A34 1.98033 -0.00046 0.00000 -0.02533 -0.02911 1.95122 A35 1.93645 0.00028 0.00000 0.01008 0.01104 1.94749 A36 1.92717 0.00100 0.00000 0.01630 0.01651 1.94368 A37 1.84975 -0.00014 0.00000 -0.00520 -0.00394 1.84581 A38 1.87069 -0.00133 0.00000 -0.01581 -0.01451 1.85618 A39 1.89552 0.00059 0.00000 0.02013 0.01931 1.91483 A40 1.97578 -0.00012 0.00000 -0.02147 -0.02534 1.95045 A41 1.94538 0.00026 0.00000 0.01409 0.01495 1.96033 A42 1.93065 0.00089 0.00000 0.01176 0.01213 1.94278 A43 1.84305 -0.00035 0.00000 -0.00749 -0.00603 1.83702 A44 1.87063 -0.00140 0.00000 -0.01693 -0.01575 1.85488 A45 1.89379 0.00064 0.00000 0.01971 0.01886 1.91264 A46 2.03727 -0.00046 0.00000 -0.02565 -0.02902 2.00825 A47 1.95129 0.00026 0.00000 0.00183 0.00282 1.95412 A48 1.84985 0.00022 0.00000 0.01060 0.01117 1.86102 A49 1.91829 -0.00058 0.00000 -0.00747 -0.00606 1.91223 A50 1.84802 0.00033 0.00000 0.01040 0.01097 1.85899 A51 1.84458 0.00036 0.00000 0.01623 0.01548 1.86006 A52 1.98160 0.00032 0.00000 -0.00008 -0.00008 1.98153 A53 1.87713 -0.00027 0.00000 -0.00404 -0.00404 1.87308 A54 1.88084 -0.00074 0.00000 -0.01076 -0.01075 1.87008 A55 1.93578 0.00002 0.00000 0.00338 0.00337 1.93915 A56 1.89538 0.00039 0.00000 0.00585 0.00583 1.90121 A57 1.89049 0.00026 0.00000 0.00550 0.00545 1.89593 A58 1.81831 -0.00064 0.00000 -0.00653 -0.00653 1.81178 A59 1.91873 -0.00008 0.00000 -0.00209 -0.00209 1.91664 A60 1.93991 -0.00007 0.00000 -0.00189 -0.00188 1.93803 A61 1.95270 0.00038 0.00000 0.00506 0.00504 1.95774 A62 1.95149 0.00052 0.00000 0.00751 0.00750 1.95899 A63 1.88308 -0.00011 0.00000 -0.00218 -0.00220 1.88088 A64 1.89720 0.00066 0.00000 0.00731 0.00731 1.90451 D1 1.08566 -0.00022 0.00000 -0.01374 -0.01374 1.07191 D2 -3.07481 -0.00012 0.00000 -0.01482 -0.01481 -3.08962 D3 -1.03826 -0.00003 0.00000 -0.01115 -0.01115 -1.04941 D4 -3.09627 -0.00017 0.00000 -0.01237 -0.01238 -3.10865 D5 -0.97356 -0.00007 0.00000 -0.01345 -0.01344 -0.98700 D6 1.06300 0.00002 0.00000 -0.00979 -0.00979 1.05321 D7 -0.99302 -0.00017 0.00000 -0.01264 -0.01265 -1.00567 D8 1.12970 -0.00008 0.00000 -0.01372 -0.01371 1.11598 D9 -3.11694 0.00001 0.00000 -0.01006 -0.01006 -3.12700 D10 -3.09792 -0.00032 0.00000 -0.01740 -0.01743 -3.11534 D11 -0.95148 -0.00057 0.00000 -0.02547 -0.02550 -0.97698 D12 1.06692 0.00011 0.00000 -0.01098 -0.01095 1.05598 D13 1.10492 0.00009 0.00000 -0.00938 -0.00939 1.09552 D14 -3.03183 -0.00016 0.00000 -0.01745 -0.01747 -3.04930 D15 -1.01343 0.00051 0.00000 -0.00296 -0.00291 -1.01634 D16 -1.03644 -0.00028 0.00000 -0.01741 -0.01743 -1.05387 D17 1.11000 -0.00053 0.00000 -0.02548 -0.02550 1.08449 D18 3.12840 0.00015 0.00000 -0.01099 -0.01095 3.11745 D19 0.84256 0.00075 0.00000 0.11348 0.11428 0.95683 D20 -1.54168 0.00153 0.00000 0.20239 0.20158 -1.34010 D21 -1.30979 0.00097 0.00000 0.11939 0.12017 -1.18962 D22 2.58916 0.00175 0.00000 0.20829 0.20748 2.79663 D23 2.95950 0.00109 0.00000 0.11812 0.11894 3.07844 D24 0.57527 0.00188 0.00000 0.20702 0.20625 0.78151 D25 2.64827 0.00153 0.00000 0.08719 0.08741 2.73568 D26 -1.47486 0.00084 0.00000 0.07839 0.07830 -1.39656 D27 0.61063 0.00093 0.00000 0.08151 0.08165 0.69228 D28 -1.19463 -0.00025 0.00000 -0.00538 -0.00512 -1.19975 D29 0.96543 -0.00094 0.00000 -0.01418 -0.01423 0.95120 D30 3.05091 -0.00086 0.00000 -0.01105 -0.01088 3.04004 D31 -2.64492 -0.00175 0.00000 -0.09311 -0.09342 -2.73834 D32 1.48663 -0.00099 0.00000 -0.08421 -0.08417 1.40246 D33 -0.60476 -0.00105 0.00000 -0.08817 -0.08832 -0.69308 D34 1.20433 0.00005 0.00000 0.00153 0.00128 1.20561 D35 -0.94730 0.00081 0.00000 0.01043 0.01053 -0.93677 D36 -3.03870 0.00075 0.00000 0.00647 0.00638 -3.03232 D37 0.82183 0.00025 0.00000 0.08410 0.08389 0.90571 D38 2.90198 -0.00004 0.00000 0.06734 0.06690 2.96888 D39 -1.27863 0.00155 0.00000 0.11007 0.11059 -1.16804 D40 -1.36908 0.00001 0.00000 0.07962 0.07952 -1.28955 D41 0.71108 -0.00028 0.00000 0.06286 0.06254 0.77362 D42 2.81365 0.00132 0.00000 0.10559 0.10623 2.91989 D43 2.89926 -0.00003 0.00000 0.07894 0.07871 2.97797 D44 -1.30377 -0.00032 0.00000 0.06218 0.06173 -1.24204 D45 0.79880 0.00128 0.00000 0.10491 0.10542 0.90422 D46 -0.83868 -0.00009 0.00000 -0.08014 -0.07985 -0.91853 D47 -2.91345 0.00026 0.00000 -0.06575 -0.06516 -2.97861 D48 1.26107 -0.00134 0.00000 -0.10823 -0.10862 1.15245 D49 1.35239 -0.00011 0.00000 -0.07768 -0.07758 1.27481 D50 -0.72237 0.00024 0.00000 -0.06329 -0.06290 -0.78527 D51 -2.83104 -0.00135 0.00000 -0.10578 -0.10636 -2.93740 D52 -2.91526 -0.00004 0.00000 -0.07657 -0.07638 -2.99164 D53 1.29316 0.00031 0.00000 -0.06218 -0.06169 1.23147 D54 -0.81551 -0.00128 0.00000 -0.10467 -0.10515 -0.92066 D55 -0.52213 -0.00155 0.00000 -0.15915 -0.15805 -0.68018 D56 -2.75158 -0.00055 0.00000 -0.12720 -0.12695 -2.87853 D57 1.53008 -0.00124 0.00000 -0.15344 -0.15342 1.37666 D58 -2.65128 -0.00153 0.00000 -0.15272 -0.15179 -2.80308 D59 1.40245 -0.00053 0.00000 -0.12077 -0.12070 1.28175 D60 -0.59907 -0.00122 0.00000 -0.14701 -0.14716 -0.74624 D61 1.61001 -0.00151 0.00000 -0.16590 -0.16524 1.44477 D62 -0.61944 -0.00052 0.00000 -0.13395 -0.13415 -0.75359 D63 -2.62096 -0.00120 0.00000 -0.16019 -0.16061 -2.78158 D64 0.53011 0.00155 0.00000 0.15833 0.15741 0.68752 D65 2.77554 0.00098 0.00000 0.13171 0.13174 2.90728 D66 -1.52310 0.00130 0.00000 0.15248 0.15264 -1.37046 D67 2.66304 0.00156 0.00000 0.15784 0.15696 2.81999 D68 -1.37472 0.00100 0.00000 0.13123 0.13129 -1.24343 D69 0.60983 0.00132 0.00000 0.15200 0.15218 0.76201 D70 -1.60348 0.00148 0.00000 0.16905 0.16846 -1.43502 D71 0.64195 0.00092 0.00000 0.14243 0.14279 0.78475 D72 2.62650 0.00124 0.00000 0.16320 0.16369 2.79019 D73 -1.08967 -0.00042 0.00000 -0.01620 -0.01724 -1.10690 D74 1.05884 -0.00038 0.00000 -0.01488 -0.01592 1.04292 D75 3.09355 -0.00059 0.00000 -0.01606 -0.01710 3.07645 D76 2.90185 0.00048 0.00000 0.02356 0.02457 2.92642 D77 -1.23283 0.00052 0.00000 0.02489 0.02589 -1.20695 D78 0.80187 0.00031 0.00000 0.02370 0.02471 0.82658 D79 0.91509 0.00018 0.00000 0.00653 0.00657 0.92167 D80 3.06360 0.00021 0.00000 0.00786 0.00789 3.07149 D81 -1.18488 0.00000 0.00000 0.00667 0.00671 -1.17817 D82 -3.03563 0.00034 0.00000 0.02980 0.02980 -3.00583 D83 -0.94060 0.00038 0.00000 0.03100 0.03101 -0.90959 D84 1.14312 0.00015 0.00000 0.02573 0.02574 1.16885 D85 1.13159 0.00045 0.00000 0.03261 0.03262 1.16421 D86 -3.05656 0.00049 0.00000 0.03382 0.03383 -3.02273 D87 -0.97285 0.00026 0.00000 0.02855 0.02856 -0.94429 D88 -0.94390 -0.00012 0.00000 0.02022 0.02020 -0.92369 D89 1.15113 -0.00008 0.00000 0.02143 0.02141 1.17255 D90 -3.04834 -0.00031 0.00000 0.01616 0.01614 -3.03220 D91 -3.08080 0.00016 0.00000 0.01219 0.01219 -3.06861 D92 1.13041 0.00044 0.00000 0.01601 0.01603 1.14644 D93 -0.98414 -0.00005 0.00000 0.00989 0.00986 -0.97428 Item Value Threshold Converged? Maximum Force 0.002764 0.002500 NO RMS Force 0.000765 0.001667 YES Maximum Displacement 0.717618 0.010000 NO RMS Displacement 0.179085 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.849127 0.000000 3 O 1.485362 2.606632 0.000000 4 O 1.477637 2.625736 2.506449 0.000000 5 O 1.485855 2.608125 2.501622 2.506800 0.000000 6 C 2.745078 1.523070 3.035301 3.936102 2.997188 7 N 4.138099 2.545989 4.401907 5.162699 4.392619 8 C 4.724990 3.026289 4.811990 5.528043 5.348229 9 C 4.872790 3.239883 5.467652 5.746008 4.866111 10 C 6.205998 4.521729 6.207511 7.052438 6.720698 11 C 6.326406 4.678796 6.771144 7.239116 6.302149 12 N 6.886126 5.128283 7.142392 7.715275 7.157258 13 C 8.259625 6.555276 8.409512 9.164740 8.460703 14 C 9.212997 7.469176 9.270516 10.014927 9.596759 15 O 10.446785 8.733011 10.482276 11.314513 10.730787 16 H 2.417575 1.096032 3.529584 2.810222 2.847041 17 H 2.408526 1.096085 2.803924 2.830080 3.525701 18 H 2.867402 2.147436 2.590655 4.178895 3.267982 19 H 2.899877 2.138642 3.386509 4.175248 2.577195 20 H 4.762813 2.974946 5.054776 5.284409 5.509387 21 H 4.516913 3.071650 4.290210 5.343125 5.330654 22 H 4.927636 3.210670 5.712175 5.531978 5.043484 23 H 4.780145 3.427936 5.495652 5.726719 4.443077 24 H 6.858103 5.161211 6.816304 7.559304 7.527757 25 H 6.506441 4.985100 6.314553 7.508633 6.946666 26 H 7.048081 5.396617 7.642722 7.854705 6.937325 27 H 6.629441 5.140297 6.937171 7.701554 6.473722 28 H 7.140052 5.312268 7.520320 7.795585 7.487567 29 H 8.241045 6.659767 8.254982 9.281290 8.373815 30 H 8.779210 7.071424 9.068072 9.662745 8.844202 31 H 9.321233 7.514500 9.493865 9.979820 9.767716 32 H 9.006442 7.323167 8.906509 9.815083 9.514822 33 H 11.131008 9.408986 11.115298 11.953608 11.499489 6 7 8 9 10 6 C 0.000000 7 N 1.479803 0.000000 8 C 2.467664 1.437981 0.000000 9 C 2.481212 1.438420 2.358524 0.000000 10 C 3.746864 2.416845 1.525893 2.902299 0.000000 11 C 3.751302 2.412007 2.900286 1.524670 2.582578 12 N 4.319632 2.841343 2.530464 2.529559 1.530054 13 C 5.600068 4.136103 3.855660 3.834208 2.517809 14 C 6.659699 5.208926 4.546986 5.065608 3.071621 15 O 7.813831 6.362701 5.848443 6.134882 4.354707 16 H 2.185953 2.870346 3.417337 3.057446 4.829911 17 H 2.189704 2.857633 2.784357 3.700802 4.302211 18 H 1.094791 2.098404 2.779079 3.365914 3.953797 19 H 1.093685 2.087506 3.371415 2.614997 4.480576 20 H 2.954327 2.144443 1.108678 2.637243 2.168259 21 H 2.588568 2.080521 1.094936 3.310427 2.123281 22 H 2.976945 2.149399 2.636115 1.110653 3.305637 23 H 2.609590 2.081476 3.310110 1.094365 3.901055 24 H 4.609520 3.371726 2.180195 3.812009 1.093984 25 H 3.960183 2.746013 2.175590 3.425941 1.091494 26 H 4.627255 3.375382 3.818013 2.189014 3.450035 27 H 3.955850 2.732127 3.413251 2.173612 2.966513 28 H 4.772249 3.353078 2.854840 2.849526 2.071873 29 H 5.515191 4.137841 4.025499 4.050865 2.719069 30 H 6.135411 4.688075 4.614627 4.064556 3.440156 31 H 6.902063 5.456160 4.683947 5.178903 3.363319 32 H 6.527268 5.156281 4.305228 5.312406 2.813364 33 H 8.549569 7.109748 6.456039 6.953872 4.950554 11 12 13 14 15 11 C 0.000000 12 N 1.530988 0.000000 13 C 2.482439 1.507604 0.000000 14 C 3.861975 2.539570 1.528514 0.000000 15 O 4.768596 3.692117 2.314872 1.411536 0.000000 16 H 4.557742 5.149727 6.620839 7.574669 8.830070 17 H 5.000748 5.127104 6.561459 7.272646 8.604207 18 H 4.418506 4.796498 5.945565 6.919705 8.044424 19 H 3.881536 4.780577 5.974861 7.193944 8.246807 20 H 3.314470 2.894698 4.319123 4.852606 6.224368 21 H 3.895586 3.447136 4.605229 5.139088 6.423331 22 H 2.164153 2.882260 4.287496 5.342312 6.488916 23 H 2.124215 3.448710 4.578058 5.932849 6.880580 24 H 3.451890 2.108785 2.817990 2.795810 4.164998 25 H 2.972350 2.114889 2.584917 3.183349 4.260660 26 H 1.095039 2.103608 2.751264 4.062628 4.821142 27 H 1.091152 2.114465 2.548072 4.053282 4.745185 28 H 2.071221 1.026156 2.051449 2.660061 3.879789 29 H 2.756354 2.108264 1.091748 2.174867 2.629244 30 H 2.572661 2.107223 1.093389 2.148555 2.483583 31 H 4.086827 2.739027 2.168696 1.105227 2.095558 32 H 4.305117 2.868900 2.179925 1.099511 2.091956 33 H 5.643112 4.454271 3.183754 1.956429 0.969059 16 17 18 19 20 16 H 0.000000 17 H 1.783996 0.000000 18 H 3.075350 2.531225 0.000000 19 H 2.492066 3.072491 1.761251 0.000000 20 H 3.126320 2.537344 3.454911 3.860797 0.000000 21 H 3.751092 2.620137 2.482015 3.619889 1.768339 22 H 2.729459 3.552791 3.965163 3.213315 2.425599 23 H 3.152869 4.154022 3.533723 2.270132 3.627045 24 H 5.451985 4.736958 4.773652 5.437216 2.430892 25 H 5.442860 4.841304 3.927159 4.615143 3.077913 26 H 5.078974 5.748097 5.398121 4.650945 4.010212 27 H 5.160107 5.549123 4.448923 3.936201 4.077071 28 H 5.181442 5.218564 5.362324 5.280699 2.818324 29 H 6.857129 6.732128 5.706822 5.825054 4.723899 30 H 6.994005 7.184199 6.605029 6.364063 4.978903 31 H 7.504847 7.252163 7.274323 7.479006 4.732711 32 H 7.569999 7.014652 6.635088 7.176648 4.680126 33 H 9.530435 9.191759 8.736928 9.051233 6.773100 21 22 23 24 25 21 H 0.000000 22 H 3.630613 0.000000 23 H 4.138028 1.770852 0.000000 24 H 2.550376 3.987975 4.865489 0.000000 25 H 2.419330 4.078940 4.263015 1.787080 0.000000 26 H 4.868258 2.440647 2.558260 4.147529 3.929111 27 H 4.242976 3.075992 2.425632 3.929625 2.953084 28 H 3.824144 2.798585 3.818077 2.247845 2.921023 29 H 4.623457 4.736687 4.667835 3.208819 2.336743 30 H 5.475903 4.445489 4.652978 3.778145 3.589830 31 H 5.353392 5.222517 6.103371 2.894739 3.788589 32 H 4.680168 5.634169 6.240335 2.332622 2.774305 33 H 6.951533 7.249334 7.752453 4.574907 4.867751 26 27 28 29 30 26 H 0.000000 27 H 1.786287 0.000000 28 H 2.243961 2.920687 0.000000 29 H 3.243769 2.387588 2.935257 0.000000 30 H 2.407991 2.634974 2.403821 1.774836 0.000000 31 H 4.116177 4.533314 2.424073 3.081337 2.532765 32 H 4.731754 4.456671 3.097226 2.496095 3.069540 33 H 5.703071 5.669273 4.541078 3.499954 3.409734 31 32 33 31 H 0.000000 32 H 1.781028 0.000000 33 H 2.391573 2.329972 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.042515 -0.154208 -0.015168 2 6 0 -2.287575 -0.118552 0.566370 3 8 0 -4.020836 -1.249264 -1.018503 4 8 0 -4.812528 -0.432366 1.214921 5 8 0 -4.216049 1.206841 -0.585428 6 6 0 -1.389606 0.210237 -0.619080 7 7 0 0.063280 0.246408 -0.340461 8 6 0 0.608327 -0.941701 0.258799 9 6 0 0.557209 1.414956 0.337464 10 6 0 2.103828 -1.012373 -0.035871 11 6 0 2.044599 1.568423 0.039575 12 7 0 2.820106 0.284519 0.346337 13 6 0 4.196835 0.368725 -0.262266 14 6 0 5.149809 -0.719777 0.231051 15 8 0 6.398349 -0.345168 -0.310474 16 1 0 -2.216854 0.634873 1.359236 17 1 0 -2.072559 -1.105116 0.992822 18 1 0 -1.567733 -0.517854 -1.417028 19 1 0 -1.673823 1.192020 -1.008273 20 1 0 0.437713 -1.016518 1.351713 21 1 0 0.149406 -1.827109 -0.193229 22 1 0 0.399878 1.407289 1.436890 23 1 0 0.054992 2.307316 -0.048682 24 1 0 2.591119 -1.802563 0.542877 25 1 0 2.292637 -1.165595 -1.099936 26 1 0 2.514265 2.342733 0.655179 27 1 0 2.217399 1.785330 -1.015747 28 1 0 2.950924 0.258854 1.363796 29 1 0 4.076236 0.323834 -1.346403 30 1 0 4.607429 1.346678 0.003288 31 1 0 5.161983 -0.734413 1.336114 32 1 0 4.827507 -1.712710 -0.114100 33 1 0 7.053981 -1.026197 -0.097352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9667662 0.1583399 0.1537648 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1209.8367340383 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.10605615 A.U. after 13 cycles Convg = 0.4523D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003916029 RMS 0.000759648 Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 8.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00232 0.00241 0.00259 0.00332 Eigenvalues --- 0.00449 0.00478 0.01094 0.01328 0.01376 Eigenvalues --- 0.02318 0.02613 0.03464 0.03649 0.03732 Eigenvalues --- 0.03917 0.04377 0.04712 0.04778 0.04791 Eigenvalues --- 0.04886 0.05005 0.05047 0.05291 0.05382 Eigenvalues --- 0.05654 0.05825 0.05858 0.06035 0.07223 Eigenvalues --- 0.07621 0.08015 0.08128 0.08365 0.08626 Eigenvalues --- 0.08647 0.08860 0.09624 0.09890 0.10633 Eigenvalues --- 0.10676 0.10858 0.11535 0.12174 0.12282 Eigenvalues --- 0.13269 0.13300 0.14500 0.15828 0.16057 Eigenvalues --- 0.16907 0.19277 0.19967 0.21906 0.21941 Eigenvalues --- 0.22057 0.22571 0.24364 0.25008 0.25022 Eigenvalues --- 0.26515 0.27310 0.27503 0.27838 0.30318 Eigenvalues --- 0.31189 0.31925 0.32802 0.33174 0.33947 Eigenvalues --- 0.34221 0.34249 0.34299 0.34312 0.34316 Eigenvalues --- 0.34393 0.34397 0.34402 0.34424 0.34438 Eigenvalues --- 0.34599 0.34635 0.34646 0.34743 0.34776 Eigenvalues --- 0.35051 0.39719 0.41815 0.43921 0.51354 Eigenvalues --- 0.52924 0.53313 0.681481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.248 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.17187543 RMS(Int)= 0.00634162 Iteration 2 RMS(Cart)= 0.01530073 RMS(Int)= 0.00054406 Iteration 3 RMS(Cart)= 0.00005420 RMS(Int)= 0.00054314 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00054314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49434 0.00068 0.00000 0.00476 0.00476 3.49911 R2 2.80693 0.00364 0.00000 0.00092 0.00092 2.80784 R3 2.79233 0.00392 0.00000 0.00078 0.00078 2.79311 R4 2.80786 0.00324 0.00000 -0.00079 -0.00079 2.80707 R5 2.87819 0.00078 0.00000 0.00088 0.00088 2.87907 R6 2.07120 -0.00009 0.00000 -0.00004 -0.00004 2.07116 R7 2.07130 -0.00042 0.00000 -0.00104 -0.00104 2.07027 R8 2.79642 0.00262 0.00000 0.00866 0.00866 2.80508 R9 2.06885 -0.00020 0.00000 -0.00021 -0.00021 2.06865 R10 2.06677 0.00001 0.00000 0.00051 0.00051 2.06728 R11 2.71739 0.00206 0.00000 0.00861 0.00952 2.72691 R12 2.71822 0.00162 0.00000 0.00779 0.00863 2.72685 R13 2.88352 -0.00019 0.00000 -0.00019 -0.00019 2.88333 R14 2.09510 -0.00019 0.00000 0.00054 0.00054 2.09564 R15 2.06913 0.00006 0.00000 -0.00009 -0.00009 2.06904 R16 2.88121 -0.00019 0.00000 -0.00091 -0.00078 2.88043 R17 2.09883 -0.00052 0.00000 -0.00094 -0.00094 2.09789 R18 2.06805 0.00012 0.00000 0.00024 0.00024 2.06829 R19 2.89138 0.00095 0.00000 -0.00140 -0.00227 2.88911 R20 2.06733 -0.00024 0.00000 -0.00150 -0.00150 2.06583 R21 2.06263 0.00014 0.00000 0.00028 0.00028 2.06290 R22 2.89315 0.00134 0.00000 0.00091 0.00001 2.89316 R23 2.06932 -0.00029 0.00000 -0.00141 -0.00141 2.06791 R24 2.06198 0.00012 0.00000 0.00023 0.00023 2.06221 R25 2.84896 0.00068 0.00000 0.00225 0.00225 2.85121 R26 1.93915 0.00021 0.00000 0.00093 0.00093 1.94008 R27 2.88847 0.00044 0.00000 0.00045 0.00045 2.88892 R28 2.06310 -0.00003 0.00000 -0.00027 -0.00027 2.06283 R29 2.06621 -0.00014 0.00000 -0.00073 -0.00073 2.06548 R30 2.66742 -0.00019 0.00000 -0.00117 -0.00117 2.66625 R31 2.08858 -0.00036 0.00000 -0.00020 -0.00020 2.08838 R32 2.07778 -0.00032 0.00000 -0.00019 -0.00019 2.07758 R33 1.83126 0.00039 0.00000 0.00005 0.00005 1.83130 A1 1.78524 0.00084 0.00000 -0.00494 -0.00495 1.78028 A2 1.80945 0.00087 0.00000 -0.00455 -0.00456 1.80489 A3 1.78634 0.00096 0.00000 -0.00393 -0.00395 1.78239 A4 2.01656 -0.00073 0.00000 0.00318 0.00316 2.01972 A5 2.00178 -0.00046 0.00000 0.00435 0.00433 2.00611 A6 2.01647 -0.00072 0.00000 0.00209 0.00207 2.01854 A7 1.89540 0.00068 0.00000 0.00087 0.00087 1.89627 A8 1.87758 -0.00041 0.00000 -0.00455 -0.00455 1.87303 A9 1.86626 -0.00031 0.00000 -0.00417 -0.00418 1.86208 A10 1.95693 -0.00001 0.00000 0.00351 0.00351 1.96043 A11 1.96218 -0.00012 0.00000 0.00154 0.00154 1.96372 A12 1.90140 0.00014 0.00000 0.00212 0.00210 1.90350 A13 2.02371 0.00151 0.00000 0.00361 0.00361 2.02732 A14 1.90477 -0.00004 0.00000 -0.00136 -0.00136 1.90341 A15 1.89393 -0.00047 0.00000 0.00238 0.00238 1.89631 A16 1.88939 -0.00100 0.00000 -0.00314 -0.00314 1.88625 A17 1.87570 -0.00016 0.00000 -0.00074 -0.00075 1.87495 A18 1.87062 0.00008 0.00000 -0.00106 -0.00106 1.86956 A19 2.01574 0.00055 0.00000 -0.01526 -0.01577 1.99998 A20 2.03279 -0.00122 0.00000 -0.03067 -0.03085 2.00194 A21 1.92267 0.00032 0.00000 0.00179 0.00070 1.92337 A22 1.90633 0.00006 0.00000 0.00423 0.00318 1.90951 A23 1.99132 -0.00014 0.00000 -0.00069 -0.00052 1.99080 A24 1.91475 -0.00015 0.00000 -0.00302 -0.00264 1.91211 A25 1.91566 -0.00046 0.00000 -0.01027 -0.01007 1.90559 A26 1.86879 0.00078 0.00000 0.01034 0.01077 1.87956 A27 1.86282 -0.00002 0.00000 0.00009 -0.00003 1.86280 A28 1.90147 -0.00017 0.00000 0.00391 0.00298 1.90444 A29 1.99576 -0.00045 0.00000 -0.00419 -0.00413 1.99163 A30 1.91617 0.00003 0.00000 -0.00341 -0.00296 1.91321 A31 1.90953 0.00015 0.00000 -0.00217 -0.00191 1.90762 A32 1.87201 0.00065 0.00000 0.00790 0.00821 1.88022 A33 1.86492 -0.00013 0.00000 -0.00136 -0.00150 1.86343 A34 1.95122 0.00028 0.00000 -0.02129 -0.02446 1.92677 A35 1.94749 -0.00036 0.00000 0.00349 0.00453 1.95202 A36 1.94368 -0.00008 0.00000 0.00616 0.00656 1.95024 A37 1.84581 0.00015 0.00000 0.00904 0.01020 1.85601 A38 1.85618 -0.00013 0.00000 -0.00518 -0.00435 1.85183 A39 1.91483 0.00016 0.00000 0.00770 0.00720 1.92203 A40 1.95045 0.00056 0.00000 -0.01831 -0.02137 1.92907 A41 1.96033 -0.00039 0.00000 0.00540 0.00631 1.96663 A42 1.94278 -0.00023 0.00000 0.00268 0.00314 1.94592 A43 1.83702 0.00003 0.00000 0.00778 0.00904 1.84606 A44 1.85488 -0.00018 0.00000 -0.00589 -0.00521 1.84967 A45 1.91264 0.00024 0.00000 0.00817 0.00770 1.92035 A46 2.00825 -0.00048 0.00000 -0.03289 -0.03570 1.97255 A47 1.95412 0.00026 0.00000 0.01030 0.01152 1.96563 A48 1.86102 -0.00008 0.00000 0.00221 0.00246 1.86348 A49 1.91223 0.00044 0.00000 0.00982 0.01124 1.92347 A50 1.85899 -0.00016 0.00000 0.00237 0.00256 1.86155 A51 1.86006 0.00002 0.00000 0.01076 0.01005 1.87011 A52 1.98153 0.00062 0.00000 0.00128 0.00128 1.98281 A53 1.87308 -0.00019 0.00000 -0.00178 -0.00178 1.87130 A54 1.87008 0.00022 0.00000 0.00106 0.00106 1.87114 A55 1.93915 -0.00022 0.00000 -0.00053 -0.00053 1.93862 A56 1.90121 -0.00050 0.00000 -0.00110 -0.00110 1.90011 A57 1.89593 0.00008 0.00000 0.00116 0.00116 1.89710 A58 1.81178 0.00134 0.00000 0.00115 0.00115 1.81293 A59 1.91664 -0.00011 0.00000 0.00068 0.00068 1.91732 A60 1.93803 -0.00017 0.00000 -0.00028 -0.00028 1.93775 A61 1.95774 -0.00050 0.00000 0.00032 0.00032 1.95805 A62 1.95899 -0.00069 0.00000 -0.00137 -0.00137 1.95762 A63 1.88088 0.00014 0.00000 -0.00042 -0.00042 1.88046 A64 1.90451 -0.00031 0.00000 0.00033 0.00033 1.90485 D1 1.07191 -0.00002 0.00000 -0.01431 -0.01431 1.05761 D2 -3.08962 0.00013 0.00000 -0.01227 -0.01227 -3.10189 D3 -1.04941 -0.00007 0.00000 -0.01421 -0.01421 -1.06362 D4 -3.10865 -0.00013 0.00000 -0.01463 -0.01463 -3.12328 D5 -0.98700 0.00002 0.00000 -0.01258 -0.01259 -0.99958 D6 1.05321 -0.00018 0.00000 -0.01453 -0.01453 1.03868 D7 -1.00567 -0.00019 0.00000 -0.01575 -0.01575 -1.02142 D8 1.11598 -0.00004 0.00000 -0.01371 -0.01371 1.10227 D9 -3.12700 -0.00024 0.00000 -0.01565 -0.01565 3.14054 D10 -3.11534 0.00013 0.00000 -0.02093 -0.02093 -3.13627 D11 -0.97698 -0.00014 0.00000 -0.02358 -0.02358 -1.00056 D12 1.05598 -0.00033 0.00000 -0.02427 -0.02427 1.03171 D13 1.09552 0.00020 0.00000 -0.01799 -0.01799 1.07754 D14 -3.04930 -0.00008 0.00000 -0.02064 -0.02064 -3.06994 D15 -1.01634 -0.00026 0.00000 -0.02133 -0.02133 -1.03767 D16 -1.05387 0.00011 0.00000 -0.02461 -0.02461 -1.07848 D17 1.08449 -0.00017 0.00000 -0.02726 -0.02727 1.05723 D18 3.11745 -0.00035 0.00000 -0.02795 -0.02795 3.08949 D19 0.95683 0.00082 0.00000 0.11640 0.11664 1.07347 D20 -1.34010 0.00103 0.00000 0.16337 0.16313 -1.17697 D21 -1.18962 0.00060 0.00000 0.11814 0.11838 -1.07124 D22 2.79663 0.00081 0.00000 0.16510 0.16486 2.96150 D23 3.07844 0.00109 0.00000 0.12134 0.12158 -3.08316 D24 0.78151 0.00131 0.00000 0.16831 0.16806 0.94958 D25 2.73568 0.00167 0.00000 0.08708 0.08742 2.82310 D26 -1.39656 0.00102 0.00000 0.07640 0.07634 -1.32022 D27 0.69228 0.00079 0.00000 0.07388 0.07407 0.76635 D28 -1.19975 0.00074 0.00000 0.02847 0.02875 -1.17100 D29 0.95120 0.00008 0.00000 0.01779 0.01767 0.96887 D30 3.04004 -0.00015 0.00000 0.01526 0.01540 3.05544 D31 -2.73834 -0.00103 0.00000 -0.08457 -0.08466 -2.82300 D32 1.40246 -0.00079 0.00000 -0.08179 -0.08155 1.32091 D33 -0.69308 -0.00033 0.00000 -0.07471 -0.07471 -0.76779 D34 1.20561 -0.00098 0.00000 -0.03322 -0.03348 1.17212 D35 -0.93677 -0.00074 0.00000 -0.03044 -0.03037 -0.96714 D36 -3.03232 -0.00028 0.00000 -0.02336 -0.02353 -3.05585 D37 0.90571 0.00009 0.00000 0.06499 0.06446 0.97018 D38 2.96888 0.00023 0.00000 0.06463 0.06414 3.03303 D39 -1.16804 0.00012 0.00000 0.08160 0.08172 -1.08632 D40 -1.28955 0.00055 0.00000 0.07001 0.06983 -1.21972 D41 0.77362 0.00068 0.00000 0.06965 0.06951 0.84313 D42 2.91989 0.00057 0.00000 0.08662 0.08708 3.00697 D43 2.97797 0.00039 0.00000 0.06954 0.06923 3.04719 D44 -1.24204 0.00052 0.00000 0.06918 0.06891 -1.17314 D45 0.90422 0.00041 0.00000 0.08615 0.08648 0.99070 D46 -0.91853 0.00001 0.00000 -0.05804 -0.05742 -0.97595 D47 -2.97861 -0.00014 0.00000 -0.05916 -0.05859 -3.03720 D48 1.15245 0.00000 0.00000 -0.07583 -0.07584 1.07661 D49 1.27481 -0.00057 0.00000 -0.06211 -0.06188 1.21293 D50 -0.78527 -0.00072 0.00000 -0.06323 -0.06305 -0.84832 D51 -2.93740 -0.00058 0.00000 -0.07990 -0.08030 -3.01770 D52 -2.99164 -0.00029 0.00000 -0.06056 -0.06019 -3.05183 D53 1.23147 -0.00044 0.00000 -0.06168 -0.06136 1.17010 D54 -0.92066 -0.00030 0.00000 -0.07835 -0.07861 -0.99927 D55 -0.68018 -0.00063 0.00000 -0.13958 -0.13875 -0.81893 D56 -2.87853 -0.00107 0.00000 -0.13461 -0.13438 -3.01291 D57 1.37666 -0.00117 0.00000 -0.15433 -0.15429 1.22238 D58 -2.80308 -0.00045 0.00000 -0.13736 -0.13663 -2.93971 D59 1.28175 -0.00089 0.00000 -0.13240 -0.13226 1.14949 D60 -0.74624 -0.00100 0.00000 -0.15212 -0.15217 -0.89840 D61 1.44477 -0.00065 0.00000 -0.14799 -0.14763 1.29713 D62 -0.75359 -0.00108 0.00000 -0.14303 -0.14326 -0.89685 D63 -2.78158 -0.00119 0.00000 -0.16275 -0.16317 -2.94475 D64 0.68752 0.00067 0.00000 0.13712 0.13642 0.82394 D65 2.90728 0.00101 0.00000 0.13324 0.13311 3.04039 D66 -1.37046 0.00116 0.00000 0.15191 0.15195 -1.21851 D67 2.81999 0.00053 0.00000 0.13821 0.13757 2.95756 D68 -1.24343 0.00088 0.00000 0.13433 0.13426 -1.10917 D69 0.76201 0.00103 0.00000 0.15301 0.15311 0.91512 D70 -1.43502 0.00074 0.00000 0.14842 0.14813 -1.28689 D71 0.78475 0.00108 0.00000 0.14455 0.14482 0.92957 D72 2.79019 0.00123 0.00000 0.16322 0.16367 2.95385 D73 -1.10690 -0.00005 0.00000 -0.00760 -0.00846 -1.11536 D74 1.04292 -0.00006 0.00000 -0.00873 -0.00959 1.03333 D75 3.07645 0.00005 0.00000 -0.00774 -0.00860 3.06785 D76 2.92642 0.00004 0.00000 0.02024 0.02110 2.94752 D77 -1.20695 0.00003 0.00000 0.01912 0.01997 -1.18697 D78 0.82658 0.00014 0.00000 0.02011 0.02096 0.84755 D79 0.92167 0.00000 0.00000 0.00693 0.00694 0.92860 D80 3.07149 -0.00001 0.00000 0.00581 0.00581 3.07730 D81 -1.17817 0.00010 0.00000 0.00680 0.00680 -1.17137 D82 -3.00583 -0.00005 0.00000 0.02441 0.02441 -2.98142 D83 -0.90959 0.00007 0.00000 0.02576 0.02576 -0.88383 D84 1.16885 0.00007 0.00000 0.02550 0.02550 1.19436 D85 1.16421 -0.00008 0.00000 0.02621 0.02621 1.19043 D86 -3.02273 0.00003 0.00000 0.02756 0.02756 -2.99517 D87 -0.94429 0.00003 0.00000 0.02731 0.02731 -0.91698 D88 -0.92369 0.00028 0.00000 0.02581 0.02581 -0.89789 D89 1.17255 0.00039 0.00000 0.02716 0.02716 1.19970 D90 -3.03220 0.00039 0.00000 0.02690 0.02690 -3.00530 D91 -3.06861 0.00022 0.00000 0.01459 0.01459 -3.05401 D92 1.14644 -0.00020 0.00000 0.01294 0.01294 1.15938 D93 -0.97428 0.00048 0.00000 0.01425 0.01425 -0.96003 Item Value Threshold Converged? Maximum Force 0.003916 0.002500 NO RMS Force 0.000760 0.001667 YES Maximum Displacement 0.724082 0.010000 NO RMS Displacement 0.170629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851647 0.000000 3 O 1.485847 2.603965 0.000000 4 O 1.478048 2.623524 2.509701 0.000000 5 O 1.485439 2.605851 2.505146 2.508427 0.000000 6 C 2.748430 1.523538 3.024384 3.936037 3.005047 7 N 4.147414 2.553123 4.405538 5.167853 4.395347 8 C 4.758839 3.078620 4.807169 5.578569 5.373095 9 C 4.794560 3.134507 5.409880 5.628139 4.814036 10 C 6.248896 4.556469 6.256290 7.092185 6.744339 11 C 6.275209 4.594550 6.762593 7.132329 6.268928 12 N 6.835435 5.047796 7.131525 7.607509 7.125471 13 C 8.288864 6.529103 8.518400 9.106474 8.510239 14 C 9.192637 7.402825 9.322822 9.904715 9.602718 15 O 10.474244 8.692941 10.616097 11.227180 10.787057 16 H 2.416188 1.096009 3.525707 2.808787 2.833898 17 H 2.407056 1.095537 2.803362 2.816556 3.521386 18 H 2.881785 2.146767 2.587964 4.182306 3.300799 19 H 2.892027 2.141007 3.354257 4.174763 2.575114 20 H 4.729340 2.967976 4.949810 5.266708 5.504489 21 H 4.629594 3.218538 4.347320 5.503924 5.399728 22 H 4.768572 3.029850 5.559078 5.322727 4.941629 23 H 4.694825 3.312558 5.449227 5.592550 4.381351 24 H 6.899122 5.209466 6.832432 7.613949 7.555115 25 H 6.605886 5.057810 6.462707 7.612887 6.983982 26 H 6.955703 5.280934 7.599397 7.694264 6.866258 27 H 6.624182 5.086504 6.979882 7.645330 6.482771 28 H 6.912353 5.068231 7.322459 7.497577 7.304597 29 H 8.420735 6.761810 8.532107 9.381582 8.554460 30 H 8.748456 6.983065 9.130582 9.518859 8.850125 31 H 9.145711 7.316029 9.371018 9.703604 9.641872 32 H 9.069843 7.342625 9.029845 9.818088 9.583574 33 H 11.141882 9.357395 11.227760 11.850777 11.540515 6 7 8 9 10 6 C 0.000000 7 N 1.484384 0.000000 8 C 2.463409 1.443021 0.000000 9 C 2.464930 1.442984 2.366976 0.000000 10 C 3.765025 2.423536 1.525792 2.895154 0.000000 11 C 3.761393 2.417888 2.889595 1.524260 2.551841 12 N 4.324100 2.853638 2.508254 2.510764 1.528853 13 C 5.691169 4.207116 3.861372 3.841222 2.527539 14 C 6.705634 5.249834 4.523075 5.050030 3.090932 15 O 7.913222 6.436534 5.846076 6.129436 4.380020 16 H 2.188828 2.872950 3.499005 2.917400 4.852419 17 H 2.190783 2.875945 2.853865 3.584871 4.362148 18 H 1.094680 2.099993 2.715617 3.372896 3.969023 19 H 1.093956 2.091119 3.371299 2.654743 4.488410 20 H 2.912744 2.148760 1.108963 2.652393 2.160962 21 H 2.602122 2.082976 1.094889 3.317877 2.131229 22 H 2.916162 2.150228 2.652902 1.110153 3.307720 23 H 2.605730 2.083432 3.318041 1.094493 3.891005 24 H 4.615949 3.383140 2.182722 3.835558 1.093189 25 H 3.992549 2.720535 2.180277 3.357211 1.091640 26 H 4.624405 3.386286 3.836373 2.192516 3.448089 27 H 3.979540 2.705649 3.342056 2.175573 2.855652 28 H 4.643871 3.274630 2.757930 2.757691 2.072951 29 H 5.715118 4.274081 4.081437 4.102986 2.725523 30 H 6.204082 4.745782 4.608313 4.058774 3.446456 31 H 6.837331 5.425835 4.594924 5.117157 3.361884 32 H 6.610543 5.220947 4.312231 5.322621 2.850607 33 H 8.631425 7.171829 6.442827 6.942409 4.975684 11 12 13 14 15 11 C 0.000000 12 N 1.530992 0.000000 13 C 2.493221 1.508794 0.000000 14 C 3.872697 2.541826 1.528751 0.000000 15 O 4.780226 3.692387 2.315627 1.410917 0.000000 16 H 4.416370 5.022791 6.508492 7.435917 8.686338 17 H 4.907486 5.032753 6.518035 7.183382 8.539147 18 H 4.474854 4.836364 6.113858 7.027156 8.239177 19 H 3.930454 4.817093 6.096148 7.272741 8.381448 20 H 3.304643 2.826480 4.243242 4.726070 6.105797 21 H 3.884958 3.440385 4.641780 5.147562 6.465521 22 H 2.162014 2.827788 4.223114 5.248666 6.385832 23 H 2.130094 3.442842 4.611547 5.943076 6.908815 24 H 3.451385 2.114939 2.772385 2.747671 4.110807 25 H 2.862351 2.110651 2.652204 3.318090 4.408293 26 H 1.094291 2.110005 2.702968 4.046942 4.769193 27 H 1.091273 2.110598 2.619690 4.107979 4.838520 28 H 2.073435 1.026647 2.060085 2.674481 3.884162 29 H 2.757275 2.107866 1.091604 2.174585 2.642624 30 H 2.596731 2.108767 1.093003 2.147667 2.471988 31 H 4.097100 2.731403 2.169322 1.105124 2.095156 32 H 4.315248 2.882549 2.179855 1.099410 2.090395 33 H 5.655090 4.455548 3.184008 1.956122 0.969085 16 17 18 19 20 16 H 0.000000 17 H 1.784867 0.000000 18 H 3.077123 2.521492 0.000000 19 H 2.505362 3.074235 1.760692 0.000000 20 H 3.204725 2.493935 3.322807 3.866425 0.000000 21 H 3.921556 2.836187 2.402881 3.602385 1.768512 22 H 2.532212 3.332548 3.899075 3.238767 2.452675 23 H 2.974690 4.036180 3.576087 2.328732 3.645884 24 H 5.519110 4.806356 4.738443 5.442581 2.447163 25 H 5.464744 4.980001 4.010628 4.587990 3.081375 26 H 4.898697 5.620438 5.440352 4.693118 4.042666 27 H 5.044984 5.490260 4.537010 3.991553 4.019639 28 H 4.908426 4.938500 5.251181 5.211560 2.654840 29 H 6.855058 6.831512 6.012013 6.033720 4.705505 30 H 6.803632 7.066117 6.761609 6.482303 4.888222 31 H 7.255843 7.009633 7.244298 7.468532 4.532241 32 H 7.530834 7.030307 6.767350 7.271313 4.597468 33 H 9.382863 9.114049 8.905399 9.168099 6.639829 21 22 23 24 25 21 H 0.000000 22 H 3.646634 0.000000 23 H 4.144740 1.769569 0.000000 24 H 2.535594 4.036199 4.882911 0.000000 25 H 2.465218 4.030968 4.181781 1.791063 0.000000 26 H 4.882631 2.463455 2.545813 4.194838 3.831633 27 H 4.164227 3.080410 2.463409 3.832616 2.736319 28 H 3.743220 2.652961 3.742067 2.308759 2.935314 29 H 4.718629 4.724200 4.750532 3.127658 2.392453 30 H 5.498735 4.352872 4.678320 3.752109 3.631612 31 H 5.284292 5.077368 6.065763 2.869842 3.893282 32 H 4.719892 5.586750 6.270119 2.275209 2.946375 33 H 6.980937 7.141097 7.773537 4.520100 5.027484 26 27 28 29 30 26 H 0.000000 27 H 1.790614 0.000000 28 H 2.306376 2.934979 0.000000 29 H 3.154846 2.433227 2.940706 0.000000 30 H 2.351392 2.775385 2.411127 1.775147 0.000000 31 H 4.141718 4.589948 2.429151 3.080131 2.543027 32 H 4.723726 4.467435 3.128031 2.486288 3.067424 33 H 5.666112 5.751320 4.550635 3.506386 3.402949 31 32 33 31 H 0.000000 32 H 1.780592 0.000000 33 H 2.396107 2.323762 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.038234 -0.133770 0.093525 2 6 0 -2.242455 -0.100153 0.543686 3 8 0 -4.093009 -1.259335 -0.874898 4 8 0 -4.711882 -0.368041 1.388106 5 8 0 -4.236351 1.213449 -0.500004 6 6 0 -1.429002 0.163723 -0.717199 7 7 0 0.044481 0.217736 -0.545951 8 6 0 0.637726 -1.004629 -0.059952 9 6 0 0.521539 1.342668 0.221608 10 6 0 2.135527 -0.991761 -0.350584 11 6 0 2.008060 1.539361 -0.052141 12 7 0 2.784316 0.255049 0.251021 13 6 0 4.228961 0.411044 -0.155332 14 6 0 5.132499 -0.712751 0.352391 15 8 0 6.435165 -0.260684 0.053416 16 1 0 -2.109556 0.684973 1.296780 17 1 0 -2.013057 -1.071587 0.995231 18 1 0 -1.656713 -0.609551 -1.457821 19 1 0 -1.744608 1.120586 -1.143280 20 1 0 0.478124 -1.185565 1.022447 21 1 0 0.203337 -1.858714 -0.589694 22 1 0 0.359510 1.246629 1.315666 23 1 0 0.001033 2.251552 -0.096070 24 1 0 2.644110 -1.849621 0.097169 25 1 0 2.339125 -0.951832 -1.422326 26 1 0 2.454714 2.313052 0.579820 27 1 0 2.194865 1.762075 -1.103986 28 1 0 2.767881 0.134915 1.270483 29 1 0 4.253324 0.472320 -1.244943 30 1 0 4.580121 1.360467 0.256904 31 1 0 4.979304 -0.856309 1.437389 32 1 0 4.898430 -1.663450 -0.147695 33 1 0 7.071707 -0.957239 0.274208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775598 0.1581980 0.1540181 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1210.3168174588 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.10948001 A.U. after 13 cycles Convg = 0.4499D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003483720 RMS 0.000747879 Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 8.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00233 0.00256 0.00286 0.00332 Eigenvalues --- 0.00494 0.00518 0.01100 0.01350 0.01391 Eigenvalues --- 0.02324 0.02686 0.03465 0.03708 0.03781 Eigenvalues --- 0.03920 0.04421 0.04730 0.04763 0.04781 Eigenvalues --- 0.04852 0.04966 0.05030 0.05275 0.05526 Eigenvalues --- 0.05648 0.05852 0.05855 0.06039 0.07109 Eigenvalues --- 0.07630 0.07877 0.07936 0.08352 0.08524 Eigenvalues --- 0.08632 0.08841 0.09404 0.09920 0.10682 Eigenvalues --- 0.10705 0.10916 0.11519 0.12060 0.12281 Eigenvalues --- 0.13289 0.13307 0.14109 0.15656 0.16017 Eigenvalues --- 0.16528 0.18830 0.19974 0.21909 0.21943 Eigenvalues --- 0.22068 0.22556 0.24414 0.25009 0.25032 Eigenvalues --- 0.26441 0.27310 0.27540 0.27845 0.30315 Eigenvalues --- 0.31008 0.32087 0.33048 0.33331 0.33909 Eigenvalues --- 0.34224 0.34246 0.34294 0.34311 0.34316 Eigenvalues --- 0.34386 0.34400 0.34401 0.34432 0.34449 Eigenvalues --- 0.34589 0.34631 0.34642 0.34726 0.34763 Eigenvalues --- 0.35024 0.40000 0.41834 0.43937 0.51354 Eigenvalues --- 0.52897 0.53314 0.644001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.269 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.13217433 RMS(Int)= 0.00356703 Iteration 2 RMS(Cart)= 0.00855140 RMS(Int)= 0.00034862 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00034858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49911 0.00053 0.00000 0.00174 0.00174 3.50084 R2 2.80784 0.00293 0.00000 0.00210 0.00210 2.80994 R3 2.79311 0.00348 0.00000 0.00282 0.00282 2.79592 R4 2.80707 0.00340 0.00000 0.00229 0.00229 2.80936 R5 2.87907 0.00031 0.00000 -0.00086 -0.00086 2.87821 R6 2.07116 -0.00023 0.00000 -0.00097 -0.00097 2.07019 R7 2.07027 -0.00002 0.00000 -0.00010 -0.00010 2.07017 R8 2.80508 0.00064 0.00000 0.00451 0.00451 2.80959 R9 2.06865 -0.00029 0.00000 -0.00035 -0.00035 2.06830 R10 2.06728 0.00007 0.00000 0.00062 0.00062 2.06789 R11 2.72691 0.00060 0.00000 0.00399 0.00448 2.73139 R12 2.72685 0.00121 0.00000 0.00630 0.00679 2.73364 R13 2.88333 -0.00052 0.00000 0.00024 0.00028 2.88360 R14 2.09564 0.00009 0.00000 0.00156 0.00156 2.09719 R15 2.06904 0.00003 0.00000 -0.00090 -0.00090 2.06814 R16 2.88043 -0.00040 0.00000 0.00030 0.00032 2.88076 R17 2.09789 -0.00040 0.00000 -0.00113 -0.00113 2.09676 R18 2.06829 0.00017 0.00000 0.00011 0.00011 2.06840 R19 2.88911 -0.00044 0.00000 -0.00669 -0.00718 2.88193 R20 2.06583 -0.00017 0.00000 -0.00142 -0.00142 2.06441 R21 2.06290 0.00023 0.00000 0.00056 0.00056 2.06346 R22 2.89316 -0.00050 0.00000 -0.00605 -0.00654 2.88662 R23 2.06791 -0.00021 0.00000 -0.00156 -0.00156 2.06635 R24 2.06221 0.00027 0.00000 0.00079 0.00079 2.06300 R25 2.85121 -0.00071 0.00000 -0.00425 -0.00425 2.84696 R26 1.94008 0.00057 0.00000 0.00175 0.00175 1.94183 R27 2.88892 0.00045 0.00000 0.00033 0.00033 2.88925 R28 2.06283 0.00023 0.00000 0.00109 0.00109 2.06392 R29 2.06548 0.00004 0.00000 -0.00006 -0.00006 2.06542 R30 2.66625 0.00025 0.00000 0.00055 0.00055 2.66680 R31 2.08838 -0.00032 0.00000 -0.00050 -0.00050 2.08788 R32 2.07758 -0.00023 0.00000 -0.00008 -0.00008 2.07750 R33 1.83130 0.00035 0.00000 0.00008 0.00008 1.83139 A1 1.78028 0.00334 0.00000 0.00737 0.00734 1.78763 A2 1.80489 0.00259 0.00000 0.00242 0.00240 1.80729 A3 1.78239 0.00346 0.00000 0.00881 0.00878 1.79117 A4 2.01972 -0.00232 0.00000 -0.00569 -0.00571 2.01401 A5 2.00611 -0.00212 0.00000 -0.00321 -0.00327 2.00284 A6 2.01854 -0.00214 0.00000 -0.00413 -0.00416 2.01438 A7 1.89627 0.00079 0.00000 0.00220 0.00220 1.89847 A8 1.87303 -0.00051 0.00000 -0.00593 -0.00593 1.86710 A9 1.86208 -0.00004 0.00000 -0.00133 -0.00133 1.86075 A10 1.96043 0.00002 0.00000 0.00400 0.00400 1.96443 A11 1.96372 -0.00035 0.00000 0.00078 0.00078 1.96450 A12 1.90350 0.00008 0.00000 -0.00032 -0.00034 1.90316 A13 2.02732 0.00088 0.00000 0.00152 0.00150 2.02882 A14 1.90341 0.00004 0.00000 -0.00481 -0.00481 1.89860 A15 1.89631 -0.00004 0.00000 0.00606 0.00605 1.90236 A16 1.88625 -0.00091 0.00000 -0.00524 -0.00525 1.88099 A17 1.87495 -0.00010 0.00000 0.00136 0.00134 1.87629 A18 1.86956 0.00008 0.00000 0.00121 0.00122 1.87079 A19 1.99998 -0.00015 0.00000 -0.01146 -0.01143 1.98855 A20 2.00194 0.00019 0.00000 -0.01621 -0.01613 1.98581 A21 1.92337 -0.00002 0.00000 0.00173 0.00110 1.92447 A22 1.90951 -0.00015 0.00000 0.00503 0.00425 1.91376 A23 1.99080 -0.00025 0.00000 -0.00336 -0.00326 1.98754 A24 1.91211 0.00005 0.00000 -0.00317 -0.00285 1.90926 A25 1.90559 0.00004 0.00000 -0.00415 -0.00397 1.90162 A26 1.87956 0.00046 0.00000 0.00695 0.00725 1.88681 A27 1.86280 -0.00010 0.00000 -0.00083 -0.00093 1.86186 A28 1.90444 -0.00020 0.00000 0.00566 0.00484 1.90928 A29 1.99163 -0.00025 0.00000 -0.00495 -0.00484 1.98678 A30 1.91321 0.00004 0.00000 -0.00440 -0.00406 1.90915 A31 1.90762 0.00010 0.00000 -0.00097 -0.00077 1.90685 A32 1.88022 0.00046 0.00000 0.00599 0.00629 1.88651 A33 1.86343 -0.00011 0.00000 -0.00086 -0.00099 1.86244 A34 1.92677 0.00092 0.00000 -0.01367 -0.01565 1.91111 A35 1.95202 -0.00047 0.00000 0.00301 0.00370 1.95572 A36 1.95024 -0.00044 0.00000 -0.00102 -0.00077 1.94947 A37 1.85601 -0.00003 0.00000 0.01447 0.01527 1.87129 A38 1.85183 -0.00009 0.00000 -0.00536 -0.00497 1.84686 A39 1.92203 0.00017 0.00000 0.00274 0.00245 1.92448 A40 1.92907 0.00075 0.00000 -0.01441 -0.01635 1.91272 A41 1.96663 -0.00040 0.00000 0.00223 0.00291 1.96954 A42 1.94592 -0.00042 0.00000 -0.00008 0.00017 1.94609 A43 1.84606 -0.00012 0.00000 0.01202 0.01281 1.85886 A44 1.84967 0.00010 0.00000 -0.00275 -0.00235 1.84732 A45 1.92035 0.00015 0.00000 0.00313 0.00283 1.92318 A46 1.97255 -0.00067 0.00000 -0.03602 -0.03789 1.93467 A47 1.96563 0.00035 0.00000 0.01349 0.01447 1.98010 A48 1.86348 -0.00013 0.00000 -0.00178 -0.00195 1.86154 A49 1.92347 0.00068 0.00000 0.01684 0.01781 1.94128 A50 1.86155 -0.00028 0.00000 -0.00350 -0.00365 1.85791 A51 1.87011 0.00001 0.00000 0.01188 0.01143 1.88154 A52 1.98281 0.00023 0.00000 -0.00153 -0.00153 1.98128 A53 1.87130 0.00010 0.00000 0.00344 0.00344 1.87474 A54 1.87114 0.00021 0.00000 -0.00016 -0.00017 1.87097 A55 1.93862 -0.00009 0.00000 0.00217 0.00217 1.94079 A56 1.90011 -0.00039 0.00000 -0.00307 -0.00308 1.89703 A57 1.89710 -0.00006 0.00000 -0.00086 -0.00086 1.89624 A58 1.81293 0.00106 0.00000 0.00035 0.00035 1.81328 A59 1.91732 -0.00012 0.00000 -0.00027 -0.00027 1.91705 A60 1.93775 -0.00011 0.00000 0.00045 0.00045 1.93820 A61 1.95805 -0.00040 0.00000 0.00001 0.00001 1.95806 A62 1.95762 -0.00056 0.00000 -0.00055 -0.00055 1.95707 A63 1.88046 0.00012 0.00000 0.00003 0.00003 1.88049 A64 1.90485 -0.00036 0.00000 -0.00203 -0.00203 1.90282 D1 1.05761 0.00001 0.00000 -0.01536 -0.01534 1.04226 D2 -3.10189 0.00019 0.00000 -0.01278 -0.01277 -3.11466 D3 -1.06362 0.00001 0.00000 -0.01674 -0.01673 -1.08035 D4 -3.12328 -0.00020 0.00000 -0.01771 -0.01771 -3.14099 D5 -0.99958 -0.00002 0.00000 -0.01513 -0.01514 -1.01472 D6 1.03868 -0.00020 0.00000 -0.01910 -0.01909 1.01959 D7 -1.02142 -0.00016 0.00000 -0.01776 -0.01777 -1.03919 D8 1.10227 0.00002 0.00000 -0.01518 -0.01520 1.08708 D9 3.14054 -0.00016 0.00000 -0.01915 -0.01915 3.12139 D10 -3.13627 0.00019 0.00000 -0.00716 -0.00716 3.13975 D11 -1.00056 -0.00036 0.00000 -0.01687 -0.01687 -1.01743 D12 1.03171 -0.00026 0.00000 -0.01471 -0.01472 1.01699 D13 1.07754 0.00029 0.00000 -0.00367 -0.00367 1.07387 D14 -3.06994 -0.00025 0.00000 -0.01339 -0.01338 -3.08332 D15 -1.03767 -0.00015 0.00000 -0.01122 -0.01123 -1.04890 D16 -1.07848 0.00044 0.00000 -0.00691 -0.00691 -1.08539 D17 1.05723 -0.00011 0.00000 -0.01662 -0.01662 1.04060 D18 3.08949 -0.00001 0.00000 -0.01446 -0.01447 3.07502 D19 1.07347 0.00007 0.00000 0.03169 0.03170 1.10518 D20 -1.17697 0.00007 0.00000 0.05573 0.05572 -1.12125 D21 -1.07124 0.00012 0.00000 0.04113 0.04114 -1.03010 D22 2.96150 0.00012 0.00000 0.06518 0.06516 3.02666 D23 -3.08316 0.00053 0.00000 0.04166 0.04167 -3.04149 D24 0.94958 0.00053 0.00000 0.06570 0.06568 1.01526 D25 2.82310 0.00077 0.00000 0.06901 0.06917 2.89226 D26 -1.32022 0.00054 0.00000 0.06504 0.06490 -1.25532 D27 0.76635 0.00027 0.00000 0.05949 0.05955 0.82589 D28 -1.17100 0.00088 0.00000 0.03752 0.03776 -1.13324 D29 0.96887 0.00065 0.00000 0.03355 0.03349 1.00236 D30 3.05544 0.00038 0.00000 0.02800 0.02813 3.08357 D31 -2.82300 -0.00082 0.00000 -0.06667 -0.06679 -2.88980 D32 1.32091 -0.00063 0.00000 -0.06621 -0.06604 1.25487 D33 -0.76779 -0.00036 0.00000 -0.05866 -0.05871 -0.82650 D34 1.17212 -0.00076 0.00000 -0.03765 -0.03789 1.13424 D35 -0.96714 -0.00056 0.00000 -0.03719 -0.03714 -1.00428 D36 -3.05585 -0.00029 0.00000 -0.02964 -0.02980 -3.08565 D37 0.97018 -0.00002 0.00000 0.04438 0.04395 1.01412 D38 3.03303 0.00024 0.00000 0.05546 0.05510 3.08813 D39 -1.08632 -0.00022 0.00000 0.06056 0.06054 -1.02578 D40 -1.21972 0.00037 0.00000 0.04802 0.04788 -1.17184 D41 0.84313 0.00063 0.00000 0.05911 0.05904 0.90217 D42 3.00697 0.00017 0.00000 0.06420 0.06447 3.07144 D43 3.04719 0.00022 0.00000 0.04742 0.04717 3.09436 D44 -1.17314 0.00048 0.00000 0.05850 0.05833 -1.11481 D45 0.99070 0.00002 0.00000 0.06360 0.06376 1.05446 D46 -0.97595 -0.00008 0.00000 -0.04290 -0.04248 -1.01843 D47 -3.03720 -0.00017 0.00000 -0.04982 -0.04946 -3.08666 D48 1.07661 0.00026 0.00000 -0.05560 -0.05559 1.02102 D49 1.21293 -0.00046 0.00000 -0.04595 -0.04581 1.16711 D50 -0.84832 -0.00055 0.00000 -0.05287 -0.05280 -0.90112 D51 -3.01770 -0.00012 0.00000 -0.05865 -0.05893 -3.07663 D52 -3.05183 -0.00029 0.00000 -0.04423 -0.04397 -3.09580 D53 1.17010 -0.00038 0.00000 -0.05114 -0.05096 1.11915 D54 -0.99927 0.00005 0.00000 -0.05692 -0.05708 -1.05635 D55 -0.81893 -0.00008 0.00000 -0.10498 -0.10454 -0.92347 D56 -3.01291 -0.00075 0.00000 -0.10950 -0.10935 -3.12226 D57 1.22238 -0.00087 0.00000 -0.13032 -0.13028 1.09209 D58 -2.93971 -0.00001 0.00000 -0.10972 -0.10932 -3.04903 D59 1.14949 -0.00068 0.00000 -0.11424 -0.11413 1.03536 D60 -0.89840 -0.00080 0.00000 -0.13506 -0.13507 -1.03347 D61 1.29713 -0.00015 0.00000 -0.11718 -0.11703 1.18011 D62 -0.89685 -0.00082 0.00000 -0.12169 -0.12184 -1.01868 D63 -2.94475 -0.00094 0.00000 -0.14252 -0.14277 -3.08752 D64 0.82394 0.00015 0.00000 0.10444 0.10398 0.92792 D65 3.04039 0.00065 0.00000 0.10799 0.10780 -3.13499 D66 -1.21851 0.00085 0.00000 0.12871 0.12861 -1.08990 D67 2.95756 0.00002 0.00000 0.10638 0.10600 3.06357 D68 -1.10917 0.00052 0.00000 0.10993 0.10982 -0.99934 D69 0.91512 0.00072 0.00000 0.13065 0.13063 1.04575 D70 -1.28689 0.00018 0.00000 0.11425 0.11412 -1.17277 D71 0.92957 0.00068 0.00000 0.11779 0.11794 1.04751 D72 2.95385 0.00088 0.00000 0.13852 0.13875 3.09260 D73 -1.11536 -0.00014 0.00000 -0.01382 -0.01431 -1.12967 D74 1.03333 -0.00002 0.00000 -0.00957 -0.01006 1.02327 D75 3.06785 0.00007 0.00000 -0.00892 -0.00941 3.05844 D76 2.94752 -0.00006 0.00000 0.01021 0.01072 2.95824 D77 -1.18697 0.00005 0.00000 0.01447 0.01497 -1.17200 D78 0.84755 0.00014 0.00000 0.01511 0.01562 0.86317 D79 0.92860 -0.00010 0.00000 -0.00100 -0.00102 0.92759 D80 3.07730 0.00002 0.00000 0.00325 0.00324 3.08053 D81 -1.17137 0.00011 0.00000 0.00390 0.00388 -1.16748 D82 -2.98142 0.00007 0.00000 0.03367 0.03367 -2.94775 D83 -0.88383 0.00014 0.00000 0.03374 0.03374 -0.85009 D84 1.19436 0.00015 0.00000 0.03388 0.03388 1.22823 D85 1.19043 -0.00017 0.00000 0.02866 0.02866 1.21909 D86 -2.99517 -0.00009 0.00000 0.02873 0.02873 -2.96643 D87 -0.91698 -0.00008 0.00000 0.02887 0.02887 -0.88811 D88 -0.89789 0.00021 0.00000 0.03035 0.03036 -0.86753 D89 1.19970 0.00028 0.00000 0.03043 0.03043 1.23013 D90 -3.00530 0.00029 0.00000 0.03056 0.03057 -2.97473 D91 -3.05401 0.00015 0.00000 0.01418 0.01418 -3.03983 D92 1.15938 -0.00014 0.00000 0.01430 0.01430 1.17368 D93 -0.96003 0.00039 0.00000 0.01465 0.01465 -0.94538 Item Value Threshold Converged? Maximum Force 0.003484 0.002500 NO RMS Force 0.000748 0.001667 YES Maximum Displacement 0.621562 0.010000 NO RMS Displacement 0.132683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.852567 0.000000 3 O 1.486958 2.613105 0.000000 4 O 1.479538 2.627818 2.507388 0.000000 5 O 1.486650 2.616529 2.504488 2.507423 0.000000 6 C 2.751005 1.523085 3.027548 3.940768 3.029838 7 N 4.152478 2.555950 4.416716 5.175196 4.418455 8 C 4.763692 3.087884 4.813884 5.587292 5.394843 9 C 4.764039 3.094152 5.393875 5.591444 4.810390 10 C 6.257399 4.552936 6.289842 7.088466 6.772078 11 C 6.255040 4.555013 6.767021 7.090273 6.285087 12 N 6.782035 4.975187 7.115395 7.515929 7.114206 13 C 8.271793 6.476459 8.560474 9.022028 8.549981 14 C 9.109170 7.292663 9.302436 9.740631 9.582926 15 O 10.415622 8.595176 10.640105 11.066045 10.800825 16 H 2.411905 1.095497 3.529891 2.814512 2.832948 17 H 2.406774 1.095486 2.820145 2.810975 3.529233 18 H 2.889494 2.142694 2.594915 4.182998 3.340055 19 H 2.892476 2.145307 3.341378 4.186027 2.600655 20 H 4.679275 2.931508 4.889352 5.221116 5.484544 21 H 4.681418 3.279292 4.396041 5.570330 5.451439 22 H 4.677735 2.936733 5.485247 5.223970 4.879839 23 H 4.683176 3.290844 5.448096 5.579167 4.393227 24 H 6.903101 5.212796 6.846722 7.613378 7.578930 25 H 6.647296 5.071821 6.552188 7.643618 7.025940 26 H 6.915808 5.230799 7.586903 7.633108 6.855322 27 H 6.638344 5.067419 7.010615 7.639152 6.544460 28 H 6.708720 4.858024 7.155493 7.251033 7.150641 29 H 8.526368 6.812671 8.702860 9.421695 8.714083 30 H 8.689702 6.890961 9.136070 9.381802 8.854874 31 H 8.927062 7.091160 9.206041 9.399964 9.494273 32 H 9.058986 7.302478 9.077363 9.739787 9.625922 33 H 11.059437 9.240945 11.227991 11.660824 11.532956 6 7 8 9 10 6 C 0.000000 7 N 1.486773 0.000000 8 C 2.458323 1.445391 0.000000 9 C 2.457124 1.446578 2.372777 0.000000 10 C 3.776136 2.429200 1.525938 2.881570 0.000000 11 C 3.771229 2.425075 2.876889 1.524431 2.513423 12 N 4.320061 2.864838 2.491547 2.493759 1.525052 13 C 5.741449 4.259267 3.859058 3.840086 2.534599 14 C 6.709953 5.272082 4.493060 5.025641 3.109000 15 O 7.954348 6.484858 5.832893 6.110474 4.405976 16 H 2.190853 2.877330 3.520131 2.869216 4.838378 17 H 2.190889 2.882141 2.867576 3.539838 4.359328 18 H 1.094497 2.098059 2.684966 3.370427 3.985445 19 H 1.094282 2.094420 3.368838 2.672130 4.501831 20 H 2.873985 2.149279 1.109787 2.669794 2.158761 21 H 2.613042 2.082634 1.094412 3.322575 2.136404 22 H 2.871454 2.149623 2.670223 1.109555 3.305432 23 H 2.611307 2.083692 3.322440 1.094549 3.873452 24 H 4.618350 3.390809 2.184900 3.847867 1.092436 25 H 4.011906 2.699209 2.180083 3.289389 1.091934 26 H 4.624414 3.394809 3.847018 2.194072 3.431988 27 H 4.000152 2.688667 3.278676 2.176166 2.753701 28 H 4.519778 3.199962 2.675385 2.674280 2.068849 29 H 5.860390 4.387879 4.124130 4.145217 2.735094 30 H 6.233180 4.784858 4.596169 4.045771 3.449104 31 H 6.737891 5.376150 4.501662 5.045408 3.353434 32 H 6.659737 5.274587 4.317439 5.328850 2.893129 33 H 8.655778 7.209074 6.419583 6.917494 5.001367 11 12 13 14 15 11 C 0.000000 12 N 1.527534 0.000000 13 C 2.503897 1.506546 0.000000 14 C 3.878887 2.538825 1.528925 0.000000 15 O 4.789439 3.687093 2.316307 1.411209 0.000000 16 H 4.357606 4.926112 6.408585 7.281984 8.525109 17 H 4.852892 4.937499 6.428263 7.028653 8.390117 18 H 4.499248 4.850089 6.204103 7.067254 8.335534 19 H 3.971279 4.843216 6.188202 7.320753 8.474186 20 H 3.301398 2.781057 4.179608 4.613768 5.996379 21 H 3.868804 3.431806 4.658045 5.138378 6.483051 22 H 2.161148 2.784967 4.163196 5.159198 6.281312 23 H 2.134966 3.434044 4.629684 5.937797 6.914812 24 H 3.437291 2.122603 2.742247 2.727355 4.087290 25 H 2.756586 2.103787 2.712582 3.435990 4.545350 26 H 1.093465 2.116150 2.675916 4.042594 4.737610 27 H 1.091693 2.106112 2.687554 4.157975 4.927789 28 H 2.068393 1.027571 2.066951 2.680744 3.879003 29 H 2.767030 2.108898 1.092180 2.176726 2.659384 30 H 2.619648 2.106667 1.092974 2.145531 2.456393 31 H 4.094203 2.714574 2.169076 1.104858 2.095210 32 H 4.325501 2.895578 2.180301 1.099366 2.090240 33 H 5.662859 4.450343 3.183327 1.955069 0.969128 16 17 18 19 20 16 H 0.000000 17 H 1.784193 0.000000 18 H 3.075787 2.511423 0.000000 19 H 2.517544 3.077471 1.761602 0.000000 20 H 3.206965 2.439953 3.240593 3.849063 0.000000 21 H 3.988998 2.924197 2.376442 3.595947 1.768180 22 H 2.433059 3.233745 3.852155 3.224323 2.485517 23 H 2.941534 4.011275 3.591988 2.360847 3.665683 24 H 5.528462 4.809920 4.723808 5.448973 2.466516 25 H 5.445521 5.014261 4.070340 4.587101 3.082230 26 H 4.826577 5.560436 5.454995 4.719396 4.075733 27 H 5.011584 5.448717 4.573980 4.052924 3.973916 28 H 4.683038 4.700060 5.137116 5.127244 2.531162 29 H 6.849051 6.847208 6.211843 6.217027 4.689768 30 H 6.657102 6.932290 6.833881 6.562706 4.814501 31 H 7.000801 6.732556 7.164265 7.419118 4.351245 32 H 7.452362 6.954693 6.849156 7.351933 4.528645 33 H 9.206070 8.943901 8.981530 9.243987 6.516094 21 22 23 24 25 21 H 0.000000 22 H 3.665280 0.000000 23 H 4.147532 1.768483 0.000000 24 H 2.522102 4.074549 4.888094 0.000000 25 H 2.494195 3.982731 4.100866 1.792218 0.000000 26 H 4.886686 2.482117 2.534073 4.218283 3.732478 27 H 4.089443 3.081981 2.490356 3.737609 2.545844 28 H 3.671605 2.532071 3.670265 2.366159 2.936169 29 H 4.784918 4.710842 4.815339 3.063753 2.456751 30 H 5.504141 4.267892 4.687630 3.738099 3.667351 31 H 5.202963 4.938750 6.011903 2.865706 3.973374 32 H 4.746129 5.545023 6.290584 2.254049 3.103634 33 H 6.987052 7.031642 7.772808 4.497153 5.174208 26 27 28 29 30 26 H 0.000000 27 H 1.792055 0.000000 28 H 2.359655 2.936252 0.000000 29 H 3.093326 2.496952 2.948015 0.000000 30 H 2.326707 2.894477 2.417007 1.775046 0.000000 31 H 4.167191 4.626828 2.420999 3.079895 2.552302 32 H 4.723807 4.487235 3.154732 2.479500 3.064476 33 H 5.644923 5.829013 4.548622 3.515660 3.391840 31 32 33 31 H 0.000000 32 H 1.780358 0.000000 33 H 2.399849 2.317134 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -4.010665 -0.149146 0.178204 2 6 0 -2.189420 -0.122539 0.516379 3 8 0 -4.128755 -1.212339 -0.854617 4 8 0 -4.602920 -0.474575 1.494396 5 8 0 -4.269820 1.229216 -0.314833 6 6 0 -1.455452 0.206627 -0.776961 7 7 0 0.027427 0.273356 -0.692643 8 6 0 0.651556 -0.980743 -0.336480 9 6 0 0.515999 1.335782 0.158908 10 6 0 2.149263 -0.907081 -0.619205 11 6 0 2.003482 1.547560 -0.098841 12 7 0 2.759752 0.247518 0.168188 13 6 0 4.238003 0.418224 -0.067006 14 6 0 5.074427 -0.763603 0.424209 15 8 0 6.402522 -0.291890 0.352367 16 1 0 -2.020096 0.626276 1.297866 17 1 0 -1.928939 -1.112235 0.907202 18 1 0 -1.713807 -0.544674 -1.529771 19 1 0 -1.807689 1.173028 -1.150393 20 1 0 0.498686 -1.273688 0.722974 21 1 0 0.228993 -1.783656 -0.948451 22 1 0 0.354613 1.152905 1.241323 23 1 0 -0.006910 2.266029 -0.084493 24 1 0 2.669663 -1.817707 -0.313655 25 1 0 2.351499 -0.690438 -1.670151 26 1 0 2.444473 2.303711 0.556466 27 1 0 2.197114 1.795692 -1.144178 28 1 0 2.622923 0.030386 1.163192 29 1 0 4.381565 0.586193 -1.136601 30 1 0 4.549538 1.316168 0.472657 31 1 0 4.780677 -1.027716 1.456035 32 1 0 4.914894 -1.649624 -0.206760 33 1 0 7.007817 -1.019092 0.562141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8864667 0.1591962 0.1556008 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0826418663 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.11086507 A.U. after 13 cycles Convg = 0.3815D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002036003 RMS 0.000382715 Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 6.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00235 0.00259 0.00329 0.00342 Eigenvalues --- 0.00509 0.00526 0.01088 0.01361 0.01431 Eigenvalues --- 0.02305 0.02730 0.03465 0.03709 0.03829 Eigenvalues --- 0.03909 0.04419 0.04598 0.04743 0.04775 Eigenvalues --- 0.04875 0.04919 0.05064 0.05272 0.05641 Eigenvalues --- 0.05680 0.05851 0.05879 0.06090 0.07015 Eigenvalues --- 0.07655 0.07733 0.07792 0.08313 0.08475 Eigenvalues --- 0.08637 0.08876 0.09284 0.09933 0.10636 Eigenvalues --- 0.10695 0.10813 0.11514 0.12058 0.12288 Eigenvalues --- 0.13304 0.13313 0.13860 0.15486 0.16013 Eigenvalues --- 0.16261 0.18587 0.20003 0.21911 0.21928 Eigenvalues --- 0.22100 0.22727 0.24402 0.25018 0.25044 Eigenvalues --- 0.26377 0.27318 0.27603 0.27908 0.30508 Eigenvalues --- 0.30861 0.31957 0.33311 0.33530 0.33969 Eigenvalues --- 0.34222 0.34248 0.34294 0.34316 0.34321 Eigenvalues --- 0.34390 0.34398 0.34402 0.34431 0.34472 Eigenvalues --- 0.34594 0.34630 0.34646 0.34731 0.34765 Eigenvalues --- 0.35029 0.40502 0.41820 0.43925 0.51354 Eigenvalues --- 0.52887 0.53320 0.606641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07147153 RMS(Int)= 0.00098011 Iteration 2 RMS(Cart)= 0.00240798 RMS(Int)= 0.00009099 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00009098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.50084 -0.00027 0.00000 -0.00136 -0.00136 3.49949 R2 2.80994 0.00155 0.00000 0.00110 0.00110 2.81105 R3 2.79592 0.00204 0.00000 0.00202 0.00202 2.79794 R4 2.80936 0.00166 0.00000 0.00111 0.00111 2.81047 R5 2.87821 0.00053 0.00000 0.00134 0.00134 2.87955 R6 2.07019 -0.00007 0.00000 -0.00052 -0.00052 2.06967 R7 2.07017 -0.00011 0.00000 -0.00048 -0.00048 2.06969 R8 2.80959 0.00034 0.00000 0.00312 0.00312 2.81271 R9 2.06830 -0.00017 0.00000 -0.00033 -0.00033 2.06797 R10 2.06789 -0.00008 0.00000 -0.00014 -0.00014 2.06775 R11 2.73139 0.00097 0.00000 0.00519 0.00521 2.73660 R12 2.73364 0.00104 0.00000 0.00557 0.00559 2.73923 R13 2.88360 -0.00048 0.00000 -0.00024 -0.00023 2.88337 R14 2.09719 -0.00003 0.00000 0.00064 0.00064 2.09783 R15 2.06814 0.00031 0.00000 0.00046 0.00046 2.06860 R16 2.88076 -0.00058 0.00000 -0.00109 -0.00110 2.87966 R17 2.09676 -0.00010 0.00000 -0.00027 -0.00027 2.09648 R18 2.06840 0.00021 0.00000 0.00056 0.00056 2.06896 R19 2.88193 -0.00005 0.00000 -0.00382 -0.00384 2.87809 R20 2.06441 -0.00009 0.00000 -0.00084 -0.00084 2.06357 R21 2.06346 0.00026 0.00000 0.00084 0.00084 2.06429 R22 2.88662 -0.00025 0.00000 -0.00440 -0.00442 2.88220 R23 2.06635 0.00004 0.00000 -0.00037 -0.00037 2.06598 R24 2.06300 0.00021 0.00000 0.00072 0.00072 2.06372 R25 2.84696 -0.00078 0.00000 -0.00445 -0.00445 2.84251 R26 1.94183 0.00055 0.00000 0.00168 0.00168 1.94351 R27 2.88925 0.00062 0.00000 0.00233 0.00233 2.89158 R28 2.06392 -0.00005 0.00000 0.00014 0.00014 2.06406 R29 2.06542 0.00002 0.00000 -0.00000 -0.00000 2.06542 R30 2.66680 0.00020 0.00000 0.00060 0.00060 2.66740 R31 2.08788 -0.00020 0.00000 -0.00060 -0.00060 2.08728 R32 2.07750 -0.00024 0.00000 -0.00061 -0.00061 2.07689 R33 1.83139 0.00036 0.00000 0.00065 0.00065 1.83204 A1 1.78763 -0.00040 0.00000 -0.00351 -0.00352 1.78411 A2 1.80729 -0.00030 0.00000 -0.00457 -0.00458 1.80271 A3 1.79117 -0.00081 0.00000 -0.00592 -0.00594 1.78524 A4 2.01401 0.00033 0.00000 0.00353 0.00351 2.01752 A5 2.00284 0.00035 0.00000 0.00285 0.00283 2.00567 A6 2.01438 0.00041 0.00000 0.00370 0.00367 2.01805 A7 1.89847 0.00045 0.00000 0.00199 0.00200 1.90047 A8 1.86710 -0.00035 0.00000 -0.00444 -0.00445 1.86265 A9 1.86075 0.00002 0.00000 -0.00012 -0.00012 1.86062 A10 1.96443 0.00005 0.00000 0.00235 0.00235 1.96679 A11 1.96450 -0.00026 0.00000 -0.00053 -0.00053 1.96396 A12 1.90316 0.00009 0.00000 0.00041 0.00041 1.90357 A13 2.02882 0.00062 0.00000 0.00324 0.00324 2.03206 A14 1.89860 0.00020 0.00000 0.00050 0.00050 1.89909 A15 1.90236 -0.00019 0.00000 0.00028 0.00028 1.90264 A16 1.88099 -0.00055 0.00000 -0.00197 -0.00197 1.87902 A17 1.87629 -0.00008 0.00000 -0.00074 -0.00074 1.87555 A18 1.87079 -0.00005 0.00000 -0.00171 -0.00172 1.86907 A19 1.98855 -0.00021 0.00000 -0.00512 -0.00495 1.98360 A20 1.98581 0.00049 0.00000 -0.00300 -0.00284 1.98298 A21 1.92447 -0.00006 0.00000 0.00854 0.00820 1.93267 A22 1.91376 -0.00004 0.00000 0.00778 0.00745 1.92121 A23 1.98754 -0.00029 0.00000 -0.00431 -0.00427 1.98327 A24 1.90926 0.00035 0.00000 0.00144 0.00158 1.91084 A25 1.90162 0.00002 0.00000 -0.00277 -0.00268 1.89893 A26 1.88681 0.00006 0.00000 0.00026 0.00035 1.88715 A27 1.86186 -0.00008 0.00000 -0.00251 -0.00256 1.85930 A28 1.90928 0.00004 0.00000 0.00809 0.00775 1.91703 A29 1.98678 -0.00017 0.00000 -0.00442 -0.00437 1.98241 A30 1.90915 0.00025 0.00000 0.00111 0.00124 1.91039 A31 1.90685 -0.00024 0.00000 -0.00481 -0.00473 1.90213 A32 1.88651 0.00019 0.00000 0.00209 0.00219 1.88870 A33 1.86244 -0.00006 0.00000 -0.00203 -0.00207 1.86037 A34 1.91111 0.00059 0.00000 -0.00358 -0.00396 1.90715 A35 1.95572 -0.00017 0.00000 0.00106 0.00118 1.95690 A36 1.94947 -0.00054 0.00000 -0.00516 -0.00507 1.94440 A37 1.87129 -0.00017 0.00000 0.00583 0.00603 1.87731 A38 1.84686 0.00030 0.00000 0.00354 0.00357 1.85044 A39 1.92448 0.00005 0.00000 -0.00114 -0.00122 1.92326 A40 1.91272 0.00055 0.00000 -0.00458 -0.00497 1.90775 A41 1.96954 -0.00024 0.00000 -0.00118 -0.00105 1.96849 A42 1.94609 -0.00047 0.00000 -0.00299 -0.00291 1.94318 A43 1.85886 -0.00017 0.00000 0.00535 0.00553 1.86439 A44 1.84732 0.00034 0.00000 0.00497 0.00502 1.85234 A45 1.92318 0.00005 0.00000 -0.00083 -0.00091 1.92227 A46 1.93467 -0.00023 0.00000 -0.01702 -0.01750 1.91717 A47 1.98010 0.00038 0.00000 0.01176 0.01200 1.99210 A48 1.86154 -0.00018 0.00000 -0.00450 -0.00458 1.85695 A49 1.94128 0.00025 0.00000 0.01195 0.01219 1.95347 A50 1.85791 -0.00016 0.00000 -0.00582 -0.00588 1.85202 A51 1.88154 -0.00011 0.00000 0.00233 0.00227 1.88381 A52 1.98128 0.00054 0.00000 0.00226 0.00226 1.98353 A53 1.87474 -0.00020 0.00000 0.00023 0.00022 1.87497 A54 1.87097 0.00010 0.00000 0.00085 0.00085 1.87183 A55 1.94079 -0.00005 0.00000 0.00191 0.00191 1.94270 A56 1.89703 -0.00042 0.00000 -0.00410 -0.00410 1.89294 A57 1.89624 0.00002 0.00000 -0.00128 -0.00128 1.89496 A58 1.81328 0.00111 0.00000 0.00443 0.00443 1.81771 A59 1.91705 -0.00008 0.00000 0.00092 0.00092 1.91797 A60 1.93820 -0.00007 0.00000 0.00119 0.00119 1.93939 A61 1.95806 -0.00043 0.00000 -0.00199 -0.00200 1.95607 A62 1.95707 -0.00063 0.00000 -0.00429 -0.00430 1.95278 A63 1.88049 0.00011 0.00000 -0.00007 -0.00007 1.88041 A64 1.90282 -0.00003 0.00000 0.00015 0.00015 1.90296 D1 1.04226 -0.00010 0.00000 0.00022 0.00022 1.04249 D2 -3.11466 0.00000 0.00000 0.00156 0.00156 -3.11310 D3 -1.08035 -0.00005 0.00000 -0.00019 -0.00019 -1.08053 D4 -3.14099 -0.00002 0.00000 0.00087 0.00086 -3.14012 D5 -1.01472 0.00009 0.00000 0.00220 0.00220 -1.01252 D6 1.01959 0.00003 0.00000 0.00046 0.00046 1.02004 D7 -1.03919 -0.00002 0.00000 0.00068 0.00068 -1.03851 D8 1.08708 0.00009 0.00000 0.00202 0.00202 1.08909 D9 3.12139 0.00003 0.00000 0.00027 0.00027 3.12166 D10 3.13975 0.00004 0.00000 0.00529 0.00529 -3.13814 D11 -1.01743 -0.00009 0.00000 0.00537 0.00537 -1.01206 D12 1.01699 -0.00014 0.00000 0.00375 0.00375 1.02074 D13 1.07387 0.00015 0.00000 0.00807 0.00807 1.08194 D14 -3.08332 0.00002 0.00000 0.00815 0.00815 -3.07517 D15 -1.04890 -0.00003 0.00000 0.00653 0.00653 -1.04237 D16 -1.08539 0.00020 0.00000 0.00611 0.00611 -1.07928 D17 1.04060 0.00007 0.00000 0.00619 0.00619 1.04679 D18 3.07502 0.00002 0.00000 0.00457 0.00457 3.07960 D19 1.10518 0.00013 0.00000 0.01464 0.01455 1.11972 D20 -1.12125 -0.00004 0.00000 0.00985 0.00993 -1.11132 D21 -1.03010 -0.00013 0.00000 0.01330 0.01321 -1.01689 D22 3.02666 -0.00029 0.00000 0.00851 0.00860 3.03525 D23 -3.04149 0.00024 0.00000 0.01665 0.01656 -3.02493 D24 1.01526 0.00008 0.00000 0.01186 0.01194 1.02721 D25 2.89226 0.00031 0.00000 0.04035 0.04040 2.93266 D26 -1.25532 0.00010 0.00000 0.03956 0.03948 -1.21584 D27 0.82589 0.00006 0.00000 0.03457 0.03456 0.86045 D28 -1.13324 0.00076 0.00000 0.03939 0.03949 -1.09376 D29 1.00236 0.00055 0.00000 0.03859 0.03857 1.04093 D30 3.08357 0.00050 0.00000 0.03360 0.03365 3.11722 D31 -2.88980 -0.00062 0.00000 -0.03990 -0.03995 -2.92975 D32 1.25487 -0.00022 0.00000 -0.03662 -0.03654 1.21833 D33 -0.82650 -0.00021 0.00000 -0.03194 -0.03194 -0.85844 D34 1.13424 -0.00068 0.00000 -0.03778 -0.03790 1.09634 D35 -1.00428 -0.00028 0.00000 -0.03450 -0.03449 -1.03877 D36 -3.08565 -0.00028 0.00000 -0.02983 -0.02989 -3.11554 D37 1.01412 -0.00020 0.00000 0.00717 0.00699 1.02111 D38 3.08813 -0.00014 0.00000 0.01276 0.01264 3.10077 D39 -1.02578 -0.00062 0.00000 0.00813 0.00807 -1.01771 D40 -1.17184 0.00018 0.00000 0.00923 0.00918 -1.16266 D41 0.90217 0.00024 0.00000 0.01483 0.01483 0.91700 D42 3.07144 -0.00024 0.00000 0.01019 0.01026 3.08170 D43 3.09436 0.00023 0.00000 0.01352 0.01342 3.10778 D44 -1.11481 0.00030 0.00000 0.01912 0.01907 -1.09574 D45 1.05446 -0.00018 0.00000 0.01448 0.01450 1.06896 D46 -1.01843 0.00013 0.00000 -0.00929 -0.00911 -1.02754 D47 -3.08666 0.00013 0.00000 -0.01218 -0.01205 -3.09871 D48 1.02102 0.00062 0.00000 -0.00782 -0.00776 1.01326 D49 1.16711 -0.00022 0.00000 -0.01264 -0.01259 1.15452 D50 -0.90112 -0.00022 0.00000 -0.01553 -0.01553 -0.91666 D51 -3.07663 0.00027 0.00000 -0.01117 -0.01124 -3.08787 D52 -3.09580 -0.00031 0.00000 -0.01646 -0.01636 -3.11216 D53 1.11915 -0.00031 0.00000 -0.01934 -0.01930 1.09985 D54 -1.05635 0.00018 0.00000 -0.01498 -0.01501 -1.07136 D55 -0.92347 0.00015 0.00000 -0.04420 -0.04415 -0.96762 D56 -3.12226 -0.00029 0.00000 -0.05567 -0.05561 3.10531 D57 1.09209 -0.00026 0.00000 -0.06237 -0.06234 1.02976 D58 -3.04903 0.00012 0.00000 -0.04695 -0.04692 -3.09595 D59 1.03536 -0.00032 0.00000 -0.05841 -0.05838 0.97698 D60 -1.03347 -0.00029 0.00000 -0.06512 -0.06510 -1.09858 D61 1.18011 -0.00000 0.00000 -0.05021 -0.05025 1.12986 D62 -1.01868 -0.00045 0.00000 -0.06168 -0.06171 -1.08040 D63 -3.08752 -0.00041 0.00000 -0.06838 -0.06843 3.12723 D64 0.92792 -0.00015 0.00000 0.04499 0.04493 0.97285 D65 -3.13499 0.00037 0.00000 0.05656 0.05650 -3.07849 D66 -1.08990 0.00027 0.00000 0.06228 0.06222 -1.02768 D67 3.06357 -0.00023 0.00000 0.04418 0.04414 3.10771 D68 -0.99934 0.00029 0.00000 0.05575 0.05572 -0.94363 D69 1.04575 0.00019 0.00000 0.06146 0.06144 1.10719 D70 -1.17277 -0.00009 0.00000 0.04814 0.04818 -1.12459 D71 1.04751 0.00043 0.00000 0.05971 0.05975 1.10726 D72 3.09260 0.00033 0.00000 0.06542 0.06547 -3.12512 D73 -1.12967 -0.00001 0.00000 -0.00888 -0.00895 -1.13863 D74 1.02327 0.00013 0.00000 -0.00478 -0.00485 1.01842 D75 3.05844 0.00011 0.00000 -0.00572 -0.00579 3.05265 D76 2.95824 -0.00021 0.00000 -0.00501 -0.00493 2.95331 D77 -1.17200 -0.00006 0.00000 -0.00090 -0.00083 -1.17283 D78 0.86317 -0.00008 0.00000 -0.00184 -0.00177 0.86140 D79 0.92759 -0.00008 0.00000 -0.00595 -0.00595 0.92164 D80 3.08053 0.00006 0.00000 -0.00185 -0.00185 3.07868 D81 -1.16748 0.00004 0.00000 -0.00279 -0.00279 -1.17027 D82 -2.94775 -0.00007 0.00000 0.02128 0.02128 -2.92647 D83 -0.85009 0.00001 0.00000 0.02189 0.02189 -0.82820 D84 1.22823 0.00005 0.00000 0.02314 0.02314 1.25137 D85 1.21909 -0.00015 0.00000 0.01793 0.01793 1.23702 D86 -2.96643 -0.00007 0.00000 0.01854 0.01854 -2.94789 D87 -0.88811 -0.00003 0.00000 0.01979 0.01979 -0.86832 D88 -0.86753 0.00011 0.00000 0.02096 0.02096 -0.84657 D89 1.23013 0.00020 0.00000 0.02157 0.02157 1.25170 D90 -2.97473 0.00024 0.00000 0.02282 0.02282 -2.95191 D91 -3.03983 0.00014 0.00000 0.01295 0.01295 -3.02687 D92 1.17368 -0.00022 0.00000 0.01020 0.01021 1.18389 D93 -0.94538 0.00041 0.00000 0.01485 0.01484 -0.93054 Item Value Threshold Converged? Maximum Force 0.002036 0.002500 YES RMS Force 0.000383 0.001667 YES Maximum Displacement 0.336732 0.010000 NO RMS Displacement 0.071619 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851848 0.000000 3 O 1.487542 2.609299 0.000000 4 O 1.480607 2.623342 2.511565 0.000000 5 O 1.487235 2.610243 2.507738 2.511728 0.000000 6 C 2.752874 1.523793 3.025721 3.939750 3.024572 7 N 4.156635 2.560519 4.414271 5.175717 4.416421 8 C 4.765896 3.097215 4.801234 5.589425 5.392450 9 C 4.766593 3.092943 5.391745 5.586218 4.810399 10 C 6.261059 4.554278 6.290402 7.081135 6.774472 11 C 6.258772 4.548900 6.769111 7.076901 6.295540 12 N 6.757006 4.943502 7.092463 7.466503 7.099376 13 C 8.256075 6.447050 8.557330 8.964744 8.554242 14 C 9.053727 7.230249 9.261128 9.635666 9.551777 15 O 10.366971 8.534459 10.615576 10.954406 10.782107 16 H 2.407490 1.095223 3.524514 2.803886 2.822618 17 H 2.405856 1.095234 2.815570 2.805497 3.524210 18 H 2.889628 2.143551 2.591474 4.182768 3.332878 19 H 2.897313 2.146074 3.344440 4.188181 2.597902 20 H 4.648553 2.913553 4.834139 5.190970 5.459600 21 H 4.710132 3.318831 4.407190 5.607378 5.465610 22 H 4.650254 2.909346 5.455787 5.188412 4.849063 23 H 4.709272 3.309970 5.468024 5.599741 4.415610 24 H 6.900661 5.213850 6.834274 7.603184 7.576356 25 H 6.669381 5.084257 6.581445 7.654983 7.039618 26 H 6.911721 5.218952 7.582567 7.611135 6.856745 27 H 6.661918 5.074603 7.031059 7.646179 6.578651 28 H 6.604424 4.753182 7.052322 7.121398 7.060175 29 H 8.574615 6.837336 8.766952 9.428671 8.781945 30 H 8.653152 6.841321 9.114879 9.298300 8.841256 31 H 8.798681 6.966621 9.086375 9.220962 9.393681 32 H 9.049145 7.284435 9.079559 9.686858 9.635592 33 H 10.995915 9.169312 11.187783 11.531622 11.501087 6 7 8 9 10 6 C 0.000000 7 N 1.488423 0.000000 8 C 2.458046 1.448147 0.000000 9 C 2.458702 1.449539 2.384240 0.000000 10 C 3.786217 2.437680 1.525815 2.878069 0.000000 11 C 3.782269 2.433618 2.874427 1.523850 2.494594 12 N 4.318535 2.872715 2.486297 2.486996 1.523020 13 C 5.763549 4.287528 3.858637 3.838306 2.540849 14 C 6.708821 5.287158 4.482562 5.014457 3.126730 15 O 7.969285 6.512996 5.830405 6.100458 4.429229 16 H 2.192924 2.887553 3.542236 2.873061 4.841949 17 H 2.190948 2.884041 2.874798 3.532493 4.353402 18 H 1.094324 2.097906 2.675509 3.372058 4.000925 19 H 1.094205 2.095247 3.368751 2.677158 4.514377 20 H 2.851480 2.149055 1.110126 2.696105 2.156915 21 H 2.626548 2.086348 1.094657 3.333501 2.136735 22 H 2.852151 2.149126 2.694477 1.109411 3.310982 23 H 2.625973 2.087376 3.333143 1.094848 3.867200 24 H 4.622946 3.398244 2.185284 3.854865 1.091993 25 H 4.031283 2.700975 2.176703 3.263686 1.092378 26 H 4.629314 3.401605 3.854256 2.192668 3.421568 27 H 4.022193 2.692446 3.255692 2.173867 2.712527 28 H 4.451681 3.158381 2.636718 2.632948 2.064361 29 H 5.934246 4.451174 4.145086 4.166939 2.742373 30 H 6.241375 4.803471 4.591125 4.035063 3.452411 31 H 6.678407 5.349287 4.457458 5.008707 3.354636 32 H 6.693133 5.316114 4.332260 5.341811 2.930493 33 H 8.661843 7.231687 6.412248 6.905531 5.024498 11 12 13 14 15 11 C 0.000000 12 N 1.525195 0.000000 13 C 2.510403 1.504191 0.000000 14 C 3.883987 2.539773 1.530160 0.000000 15 O 4.797949 3.687800 2.321547 1.411529 0.000000 16 H 4.352006 4.892682 6.366127 7.206858 8.441950 17 H 4.832020 4.887413 6.370822 6.934394 8.292980 18 H 4.513632 4.856834 6.244133 7.085257 8.377854 19 H 3.995343 4.855211 6.232162 7.342094 8.516521 20 H 3.311634 2.768796 4.152433 4.561859 5.944943 21 H 3.862233 3.428000 4.663512 5.136974 6.493998 22 H 2.157035 2.767414 4.130464 5.114113 6.224171 23 H 2.136305 3.429963 4.635620 5.934027 6.914588 24 H 3.427004 2.125017 2.730967 2.731719 4.091633 25 H 2.713157 2.105063 2.753359 3.506588 4.630450 26 H 1.093268 2.118152 2.665326 4.040792 4.725645 27 H 1.092073 2.108170 2.729849 4.194049 4.986095 28 H 2.062677 1.028460 2.067138 2.681691 3.874217 29 H 2.776518 2.107071 1.092255 2.179239 2.675545 30 H 2.629971 2.105257 1.092971 2.143583 2.449805 31 H 4.092328 2.708983 2.170599 1.104541 2.093865 32 H 4.338616 2.908752 2.182001 1.099042 2.087308 33 H 5.670815 4.451627 3.187505 1.955702 0.969474 16 17 18 19 20 16 H 0.000000 17 H 1.784023 0.000000 18 H 3.077131 2.514067 0.000000 19 H 2.517881 3.077700 1.760287 0.000000 20 H 3.218478 2.407987 3.199925 3.835751 0.000000 21 H 4.036163 2.975304 2.377471 3.599961 1.766962 22 H 2.409544 3.205322 3.835496 3.205666 2.530370 23 H 2.965216 4.023489 3.603937 2.378891 3.694039 24 H 5.538077 4.803994 4.727017 5.456298 2.469965 25 H 5.450437 5.025854 4.107291 4.603044 3.079160 26 H 4.814083 5.535999 5.463818 4.734583 4.102618 27 H 5.019721 5.437798 4.598643 4.094277 3.964784 28 H 4.581288 4.576219 5.075834 5.074752 2.482366 29 H 6.856063 6.842921 6.308397 6.314496 4.683712 30 H 6.591379 6.853520 6.860609 6.595245 4.785808 31 H 6.870677 6.573957 7.117069 7.382771 4.264243 32 H 7.422986 6.908478 6.901673 7.403505 4.502356 33 H 9.113562 8.834594 9.014088 9.277464 6.456737 21 22 23 24 25 21 H 0.000000 22 H 3.693177 0.000000 23 H 4.157532 1.767244 0.000000 24 H 2.516022 4.097862 4.891014 0.000000 25 H 2.495836 3.968118 4.067934 1.791456 0.000000 26 H 4.888930 2.481384 2.527455 4.221927 3.690823 27 H 4.057286 3.078047 2.495199 3.697247 2.471974 28 H 3.638465 2.476113 3.634487 2.390510 2.935977 29 H 4.812167 4.702400 4.846541 3.033949 2.503143 30 H 5.504722 4.218607 4.685323 3.734275 3.694935 31 H 5.164935 4.868914 5.982404 2.874489 4.019464 32 H 4.770288 5.533441 6.308839 2.267090 3.198180 33 H 6.992775 6.974148 7.770291 4.502783 5.261961 26 27 28 29 30 26 H 0.000000 27 H 1.791635 0.000000 28 H 2.381353 2.935783 0.000000 29 H 3.069391 2.544930 2.948352 0.000000 30 H 2.317922 2.953569 2.418962 1.774290 0.000000 31 H 4.177985 4.650833 2.415410 3.080877 2.559205 32 H 4.727496 4.516836 3.170358 2.476902 3.062093 33 H 5.638018 5.881638 4.546665 3.526125 3.388820 31 32 33 31 H 0.000000 32 H 1.779793 0.000000 33 H 2.402321 2.309005 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.995202 -0.174970 0.215499 2 6 0 -2.165656 -0.144244 0.500386 3 8 0 -4.127345 -1.178431 -0.874632 4 8 0 -4.537611 -0.584383 1.530935 5 8 0 -4.276360 1.228734 -0.187534 6 6 0 -1.472110 0.269957 -0.791658 7 7 0 0.013870 0.345020 -0.751231 8 6 0 0.653760 -0.931734 -0.511291 9 6 0 0.519854 1.352005 0.160429 10 6 0 2.152358 -0.824793 -0.777527 11 6 0 2.009220 1.566159 -0.080492 12 7 0 2.747962 0.247729 0.124991 13 6 0 4.236896 0.410711 -0.013235 14 6 0 5.033090 -0.815569 0.438096 15 8 0 6.366168 -0.356253 0.504012 16 1 0 -1.986192 0.559180 1.320447 17 1 0 -1.882386 -1.151360 0.824444 18 1 0 -1.747514 -0.435364 -1.581733 19 1 0 -1.842405 1.253761 -1.095460 20 1 0 0.499931 -1.320322 0.517162 21 1 0 0.239460 -1.681557 -1.192756 22 1 0 0.359290 1.103582 1.229680 23 1 0 0.003971 2.300491 -0.021043 24 1 0 2.675181 -1.760112 -0.567088 25 1 0 2.353326 -0.502642 -1.801793 26 1 0 2.450768 2.287541 0.612242 27 1 0 2.205726 1.866517 -1.111896 28 1 0 2.549560 -0.043027 1.091338 29 1 0 4.443609 0.655909 -1.057346 30 1 0 4.528935 1.260909 0.608427 31 1 0 4.664543 -1.162462 1.419854 32 1 0 4.920307 -1.645022 -0.274071 33 1 0 6.950999 -1.108031 0.684800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8050510 0.1601050 0.1568698 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.2084307023 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.11104310 A.U. after 12 cycles Convg = 0.5144D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002149042 RMS 0.000357356 Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.91D-01 RLast= 2.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00235 0.00259 0.00332 0.00436 Eigenvalues --- 0.00519 0.00528 0.01035 0.01362 0.01392 Eigenvalues --- 0.02285 0.02709 0.03452 0.03687 0.03799 Eigenvalues --- 0.03901 0.04389 0.04528 0.04721 0.04753 Eigenvalues --- 0.04820 0.04919 0.05079 0.05254 0.05614 Eigenvalues --- 0.05727 0.05832 0.05886 0.06137 0.07016 Eigenvalues --- 0.07603 0.07694 0.07736 0.08318 0.08482 Eigenvalues --- 0.08697 0.08945 0.09295 0.09955 0.10706 Eigenvalues --- 0.10770 0.10884 0.11534 0.12120 0.12315 Eigenvalues --- 0.13299 0.13333 0.13802 0.15498 0.16045 Eigenvalues --- 0.16249 0.18573 0.20105 0.21899 0.21923 Eigenvalues --- 0.22177 0.23001 0.24415 0.25003 0.25051 Eigenvalues --- 0.26362 0.27335 0.27595 0.28022 0.30573 Eigenvalues --- 0.30830 0.31823 0.33431 0.33768 0.34220 Eigenvalues --- 0.34247 0.34293 0.34295 0.34315 0.34351 Eigenvalues --- 0.34388 0.34398 0.34406 0.34438 0.34572 Eigenvalues --- 0.34618 0.34643 0.34714 0.34739 0.34916 Eigenvalues --- 0.35754 0.41786 0.42586 0.43901 0.51359 Eigenvalues --- 0.52880 0.53330 0.590101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.76792 0.30738 -0.07530 Cosine: 0.535 > 0.500 Length: 1.684 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00905754 RMS(Int)= 0.00004454 Iteration 2 RMS(Cart)= 0.00004001 RMS(Int)= 0.00003520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003520 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49949 0.00039 0.00045 -0.00023 0.00021 3.49970 R2 2.81105 0.00094 -0.00010 0.00104 0.00094 2.81199 R3 2.79794 0.00091 -0.00026 0.00114 0.00088 2.79882 R4 2.81047 0.00107 -0.00008 0.00111 0.00103 2.81150 R5 2.87955 0.00004 -0.00037 0.00032 -0.00006 2.87950 R6 2.06967 0.00006 0.00005 0.00007 0.00011 2.06979 R7 2.06969 0.00012 0.00010 0.00011 0.00022 2.06991 R8 2.81271 -0.00053 -0.00038 -0.00075 -0.00113 2.81158 R9 2.06797 -0.00006 0.00005 -0.00003 0.00002 2.06799 R10 2.06775 -0.00000 0.00008 -0.00014 -0.00006 2.06769 R11 2.73660 -0.00041 -0.00087 -0.00082 -0.00163 2.73498 R12 2.73923 -0.00039 -0.00079 -0.00092 -0.00165 2.73758 R13 2.88337 -0.00039 0.00007 -0.00100 -0.00092 2.88246 R14 2.09783 -0.00002 -0.00003 0.00007 0.00004 2.09788 R15 2.06860 0.00011 -0.00018 0.00033 0.00015 2.06875 R16 2.87966 -0.00031 0.00028 -0.00055 -0.00027 2.87939 R17 2.09648 0.00022 -0.00002 0.00063 0.00061 2.09709 R18 2.06896 -0.00000 -0.00012 0.00004 -0.00009 2.06888 R19 2.87809 -0.00042 0.00035 -0.00103 -0.00073 2.87736 R20 2.06357 0.00008 0.00009 0.00007 0.00016 2.06373 R21 2.06429 0.00013 -0.00015 0.00042 0.00027 2.06456 R22 2.88220 -0.00053 0.00053 -0.00138 -0.00090 2.88130 R23 2.06598 0.00004 -0.00003 0.00013 0.00010 2.06607 R24 2.06372 0.00010 -0.00011 0.00030 0.00019 2.06391 R25 2.84251 -0.00063 0.00071 -0.00272 -0.00200 2.84051 R26 1.94351 0.00027 -0.00026 0.00070 0.00044 1.94395 R27 2.89158 -0.00022 -0.00052 -0.00023 -0.00074 2.89084 R28 2.06406 -0.00002 0.00005 -0.00008 -0.00003 2.06403 R29 2.06542 0.00007 -0.00000 0.00018 0.00018 2.06560 R30 2.66740 -0.00006 -0.00010 0.00008 -0.00002 2.66738 R31 2.08728 -0.00002 0.00010 -0.00009 0.00001 2.08729 R32 2.07689 0.00001 0.00014 -0.00005 0.00009 2.07698 R33 1.83204 -0.00003 -0.00015 0.00003 -0.00011 1.83193 A1 1.78411 0.00215 0.00137 0.00276 0.00412 1.78823 A2 1.80271 0.00178 0.00124 0.00168 0.00292 1.80563 A3 1.78524 0.00201 0.00204 0.00129 0.00333 1.78856 A4 2.01752 -0.00142 -0.00124 -0.00117 -0.00242 2.01510 A5 2.00567 -0.00136 -0.00090 -0.00138 -0.00229 2.00339 A6 2.01805 -0.00141 -0.00117 -0.00150 -0.00267 2.01539 A7 1.90047 0.00002 -0.00030 -0.00016 -0.00045 1.90001 A8 1.86265 0.00006 0.00059 -0.00049 0.00010 1.86275 A9 1.86062 -0.00002 -0.00007 0.00010 0.00002 1.86065 A10 1.96679 -0.00012 -0.00025 -0.00057 -0.00082 1.96597 A11 1.96396 0.00009 0.00018 0.00118 0.00136 1.96533 A12 1.90357 -0.00002 -0.00012 -0.00011 -0.00023 1.90334 A13 2.03206 0.00052 -0.00064 0.00219 0.00155 2.03360 A14 1.89909 0.00012 -0.00048 0.00142 0.00094 1.90003 A15 1.90264 -0.00021 0.00039 -0.00152 -0.00113 1.90151 A16 1.87902 -0.00043 0.00006 -0.00073 -0.00067 1.87835 A17 1.87555 -0.00008 0.00027 -0.00068 -0.00041 1.87514 A18 1.86907 0.00004 0.00049 -0.00093 -0.00044 1.86864 A19 1.98360 -0.00011 0.00029 -0.00010 0.00018 1.98378 A20 1.98298 0.00004 -0.00056 0.00123 0.00067 1.98365 A21 1.93267 0.00006 -0.00182 0.00322 0.00136 1.93403 A22 1.92121 -0.00006 -0.00141 0.00140 -0.00007 1.92114 A23 1.98327 -0.00003 0.00075 0.00030 0.00105 1.98432 A24 1.91084 -0.00005 -0.00058 -0.00152 -0.00208 1.90877 A25 1.89893 0.00012 0.00032 0.00103 0.00136 1.90030 A26 1.88715 0.00002 0.00047 -0.00131 -0.00082 1.88633 A27 1.85930 0.00001 0.00052 -0.00004 0.00048 1.85978 A28 1.91703 -0.00001 -0.00144 0.00313 0.00163 1.91866 A29 1.98241 -0.00001 0.00065 0.00038 0.00103 1.98344 A30 1.91039 -0.00002 -0.00059 -0.00147 -0.00203 1.90836 A31 1.90213 0.00006 0.00104 -0.00053 0.00052 1.90264 A32 1.88870 0.00001 -0.00004 -0.00096 -0.00097 1.88773 A33 1.86037 -0.00003 0.00041 -0.00075 -0.00035 1.86002 A34 1.90715 0.00001 -0.00026 0.00185 0.00140 1.90855 A35 1.95690 -0.00007 0.00001 -0.00073 -0.00066 1.95624 A36 1.94440 0.00007 0.00112 -0.00095 0.00019 1.94458 A37 1.87731 0.00007 -0.00025 0.00014 -0.00003 1.87728 A38 1.85044 0.00001 -0.00120 0.00197 0.00080 1.85124 A39 1.92326 -0.00007 0.00047 -0.00203 -0.00158 1.92167 A40 1.90775 -0.00003 -0.00008 0.00221 0.00193 1.90968 A41 1.96849 -0.00011 0.00046 -0.00254 -0.00200 1.96649 A42 1.94318 0.00003 0.00069 -0.00037 0.00034 1.94352 A43 1.86439 0.00015 -0.00032 0.00083 0.00060 1.86499 A44 1.85234 0.00003 -0.00134 0.00206 0.00076 1.85310 A45 1.92227 -0.00005 0.00042 -0.00179 -0.00139 1.92088 A46 1.91717 0.00012 0.00121 0.00217 0.00319 1.92036 A47 1.99210 -0.00010 -0.00170 0.00091 -0.00069 1.99141 A48 1.85695 -0.00013 0.00092 -0.00336 -0.00246 1.85449 A49 1.95347 0.00006 -0.00149 0.00211 0.00072 1.95419 A50 1.85202 -0.00007 0.00109 -0.00250 -0.00142 1.85061 A51 1.88381 0.00011 0.00033 0.00004 0.00032 1.88413 A52 1.98353 -0.00034 -0.00064 -0.00097 -0.00161 1.98192 A53 1.87497 0.00015 0.00021 0.00006 0.00027 1.87523 A54 1.87183 0.00020 -0.00021 0.00139 0.00118 1.87300 A55 1.94270 0.00004 -0.00028 0.00014 -0.00014 1.94256 A56 1.89294 0.00005 0.00072 -0.00013 0.00059 1.89353 A57 1.89496 -0.00009 0.00023 -0.00044 -0.00021 1.89476 A58 1.81771 -0.00012 -0.00100 -0.00005 -0.00105 1.81666 A59 1.91797 0.00001 -0.00024 0.00008 -0.00016 1.91781 A60 1.93939 -0.00009 -0.00024 -0.00044 -0.00068 1.93871 A61 1.95607 0.00007 0.00046 0.00024 0.00070 1.95677 A62 1.95278 0.00009 0.00096 -0.00015 0.00080 1.95358 A63 1.88041 0.00003 0.00002 0.00030 0.00032 1.88073 A64 1.90296 -0.00027 -0.00019 -0.00104 -0.00123 1.90174 D1 1.04249 0.00009 -0.00121 0.00207 0.00087 1.04335 D2 -3.11310 -0.00000 -0.00132 0.00101 -0.00032 -3.11342 D3 -1.08053 -0.00001 -0.00122 0.00069 -0.00052 -1.08106 D4 -3.14012 0.00008 -0.00153 0.00255 0.00101 -3.13911 D5 -1.01252 -0.00001 -0.00165 0.00148 -0.00017 -1.01269 D6 1.02004 -0.00002 -0.00154 0.00117 -0.00038 1.01967 D7 -1.03851 0.00003 -0.00150 0.00207 0.00057 -1.03793 D8 1.08909 -0.00007 -0.00161 0.00101 -0.00061 1.08848 D9 3.12166 -0.00008 -0.00151 0.00069 -0.00082 3.12084 D10 -3.13814 0.00007 -0.00177 0.00257 0.00080 -3.13734 D11 -1.01206 -0.00003 -0.00252 0.00428 0.00177 -1.01029 D12 1.02074 -0.00003 -0.00198 0.00312 0.00114 1.02188 D13 1.08194 0.00006 -0.00215 0.00363 0.00148 1.08342 D14 -3.07517 -0.00005 -0.00290 0.00534 0.00244 -3.07273 D15 -1.04237 -0.00005 -0.00236 0.00418 0.00182 -1.04055 D16 -1.07928 0.00011 -0.00194 0.00330 0.00136 -1.07792 D17 1.04679 0.00001 -0.00269 0.00502 0.00233 1.04912 D18 3.07960 0.00001 -0.00215 0.00386 0.00170 3.08130 D19 1.11972 0.00008 -0.00099 0.00922 0.00824 1.12796 D20 -1.11132 0.00005 0.00189 0.00367 0.00555 -1.10577 D21 -1.01689 -0.00010 0.00003 0.00642 0.00646 -1.01043 D22 3.03525 -0.00013 0.00291 0.00087 0.00377 3.03903 D23 -3.02493 0.00010 -0.00070 0.00819 0.00750 -3.01744 D24 1.02721 0.00008 0.00217 0.00265 0.00481 1.03202 D25 2.93266 -0.00005 -0.00417 0.00139 -0.00277 2.92989 D26 -1.21584 0.00002 -0.00428 0.00398 -0.00030 -1.21614 D27 0.86045 -0.00002 -0.00354 0.00307 -0.00046 0.86000 D28 -1.09376 -0.00004 -0.00632 0.00582 -0.00049 -1.09425 D29 1.04093 0.00004 -0.00643 0.00841 0.00198 1.04291 D30 3.11722 -0.00000 -0.00569 0.00750 0.00182 3.11904 D31 -2.92975 -0.00003 0.00424 -0.00378 0.00045 -2.92930 D32 1.21833 -0.00010 0.00351 -0.00569 -0.00217 1.21616 D33 -0.85844 -0.00004 0.00299 -0.00397 -0.00098 -0.85943 D34 1.09634 0.00003 0.00594 -0.00750 -0.00157 1.09477 D35 -1.03877 -0.00003 0.00521 -0.00941 -0.00419 -1.04296 D36 -3.11554 0.00003 0.00469 -0.00768 -0.00300 -3.11854 D37 1.02111 -0.00006 0.00169 -0.00397 -0.00232 1.01879 D38 3.10077 -0.00002 0.00122 -0.00304 -0.00185 3.09892 D39 -1.01771 -0.00012 0.00269 -0.00696 -0.00428 -1.02199 D40 -1.16266 -0.00006 0.00148 -0.00599 -0.00453 -1.16720 D41 0.91700 -0.00001 0.00100 -0.00506 -0.00406 0.91293 D42 3.08170 -0.00012 0.00247 -0.00899 -0.00649 3.07521 D43 3.10778 -0.00014 0.00044 -0.00579 -0.00538 3.10241 D44 -1.09574 -0.00010 -0.00003 -0.00486 -0.00491 -1.10065 D45 1.06896 -0.00020 0.00144 -0.00879 -0.00733 1.06163 D46 -1.02754 0.00011 -0.00108 0.00798 0.00694 -1.02060 D47 -3.09871 0.00001 -0.00093 0.00705 0.00616 -3.09255 D48 1.01326 0.00014 -0.00238 0.01164 0.00926 1.02252 D49 1.15452 0.00013 -0.00053 0.01020 0.00969 1.16421 D50 -0.91666 0.00003 -0.00037 0.00927 0.00891 -0.90774 D51 -3.08787 0.00016 -0.00183 0.01386 0.01201 -3.07586 D52 -3.11216 0.00013 0.00049 0.00851 0.00903 -3.10313 D53 1.09985 0.00003 0.00064 0.00759 0.00825 1.10810 D54 -1.07136 0.00016 -0.00081 0.01218 0.01135 -1.06002 D55 -0.96762 0.00003 0.00238 0.00356 0.00599 -0.96163 D56 3.10531 -0.00006 0.00467 -0.00178 0.00291 3.10822 D57 1.02976 -0.00006 0.00466 -0.00009 0.00457 1.03433 D58 -3.09595 0.00008 0.00266 0.00327 0.00598 -3.08998 D59 0.97698 -0.00002 0.00496 -0.00207 0.00290 0.97988 D60 -1.09858 -0.00002 0.00494 -0.00038 0.00456 -1.09402 D61 1.12986 0.00012 0.00285 0.00455 0.00742 1.13728 D62 -1.08040 0.00003 0.00515 -0.00079 0.00434 -1.07606 D63 3.12723 0.00003 0.00513 0.00090 0.00600 3.13324 D64 0.97285 -0.00009 -0.00260 -0.00596 -0.00861 0.96424 D65 -3.07849 -0.00009 -0.00500 -0.00142 -0.00643 -3.08492 D66 -1.02768 0.00004 -0.00476 -0.00175 -0.00652 -1.03420 D67 3.10771 -0.00015 -0.00226 -0.00724 -0.00955 3.09816 D68 -0.94363 -0.00014 -0.00466 -0.00270 -0.00737 -0.95100 D69 1.10719 -0.00002 -0.00442 -0.00304 -0.00746 1.09973 D70 -1.12459 -0.00013 -0.00259 -0.00788 -0.01049 -1.13508 D71 1.10726 -0.00012 -0.00499 -0.00334 -0.00831 1.09895 D72 -3.12512 0.00000 -0.00475 -0.00368 -0.00840 -3.13352 D73 -1.13863 0.00013 0.00100 0.00611 0.00706 -1.13157 D74 1.01842 0.00006 0.00037 0.00569 0.00601 1.02443 D75 3.05265 0.00014 0.00064 0.00592 0.00650 3.05915 D76 2.95331 0.00000 0.00195 0.00065 0.00266 2.95596 D77 -1.17283 -0.00007 0.00132 0.00023 0.00160 -1.17123 D78 0.86140 0.00001 0.00159 0.00045 0.00209 0.86349 D79 0.92164 -0.00001 0.00131 0.00248 0.00378 0.92541 D80 3.07868 -0.00008 0.00067 0.00206 0.00273 3.08141 D81 -1.17027 -0.00001 0.00094 0.00228 0.00322 -1.16706 D82 -2.92647 -0.00006 -0.00240 0.00003 -0.00237 -2.92884 D83 -0.82820 -0.00004 -0.00254 0.00032 -0.00222 -0.83042 D84 1.25137 -0.00005 -0.00282 0.00047 -0.00235 1.24902 D85 1.23702 -0.00004 -0.00200 0.00055 -0.00146 1.23557 D86 -2.94789 -0.00002 -0.00214 0.00084 -0.00130 -2.94919 D87 -0.86832 -0.00003 -0.00242 0.00098 -0.00143 -0.86975 D88 -0.84657 0.00001 -0.00258 0.00108 -0.00149 -0.84807 D89 1.25170 0.00003 -0.00271 0.00137 -0.00134 1.25036 D90 -2.95191 0.00002 -0.00299 0.00152 -0.00147 -2.95339 D91 -3.02687 0.00013 -0.00194 0.00770 0.00576 -3.02112 D92 1.18389 0.00015 -0.00129 0.00751 0.00622 1.19010 D93 -0.93054 -0.00000 -0.00234 0.00707 0.00473 -0.92581 Item Value Threshold Converged? Maximum Force 0.002149 0.002500 YES RMS Force 0.000357 0.001667 YES Maximum Displacement 0.046939 0.010000 NO RMS Displacement 0.009064 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851962 0.000000 3 O 1.488039 2.614000 0.000000 4 O 1.481072 2.626739 2.510464 0.000000 5 O 1.487779 2.614157 2.506784 2.510471 0.000000 6 C 2.752507 1.523763 3.030963 3.942055 3.028023 7 N 4.156429 2.561213 4.419155 5.179445 4.420202 8 C 4.768122 3.102299 4.805734 5.598727 5.397469 9 C 4.766250 3.091298 5.395881 5.588709 4.816917 10 C 6.262415 4.558374 6.294099 7.090230 6.778329 11 C 6.258780 4.548529 6.774202 7.080334 6.301119 12 N 6.760622 4.948270 7.098135 7.477407 7.107294 13 C 8.258077 6.450615 8.560904 8.975211 8.559846 14 C 9.055999 7.234494 9.261984 9.649279 9.557638 15 O 10.369632 8.538905 10.616635 10.968547 10.788590 16 H 2.407712 1.095283 3.528413 2.807857 2.826712 17 H 2.406055 1.095349 2.821076 2.809163 3.527508 18 H 2.888994 2.144224 2.596765 4.184871 3.334013 19 H 2.896411 2.145195 3.348899 4.188660 2.600768 20 H 4.653091 2.920676 4.837863 5.203557 5.468965 21 H 4.711487 3.324576 4.410614 5.617254 5.466711 22 H 4.650397 2.907556 5.459177 5.191572 4.857375 23 H 4.707050 3.305666 5.471016 5.598869 4.420493 24 H 6.902763 5.218761 6.837578 7.614201 7.580753 25 H 6.669356 5.087946 6.584348 7.662051 7.041211 26 H 6.908973 5.214499 7.585091 7.610093 6.861837 27 H 6.663343 5.076841 7.040384 7.650474 6.582155 28 H 6.612867 4.761712 7.060981 7.137540 7.074634 29 H 8.572522 6.837989 8.768134 9.434772 8.781249 30 H 8.658372 6.846723 9.121714 9.310552 8.852039 31 H 8.805326 6.974105 9.090054 9.239390 9.405419 32 H 9.046009 7.284701 9.074751 9.696366 9.634147 33 H 10.998410 9.173986 11.186747 11.547513 11.507179 6 7 8 9 10 6 C 0.000000 7 N 1.487826 0.000000 8 C 2.456973 1.447287 0.000000 9 C 2.458011 1.448666 2.383935 0.000000 10 C 3.784376 2.436524 1.525330 2.878234 0.000000 11 C 3.782229 2.434186 2.875394 1.523709 2.496672 12 N 4.318131 2.871822 2.486817 2.488188 1.522631 13 C 5.760915 4.284761 3.857505 3.838597 2.539070 14 C 6.703716 5.281413 4.477391 5.013967 3.118897 15 O 7.964544 6.507738 5.825547 6.100894 4.422082 16 H 2.192369 2.888618 3.550490 2.871863 4.849398 17 H 2.191968 2.885835 2.882502 3.529267 4.360320 18 H 1.094332 2.096899 2.671191 3.371011 3.996126 19 H 1.094176 2.094407 3.367021 2.678517 4.511281 20 H 2.851492 2.149031 1.110148 2.698010 2.157522 21 H 2.623510 2.084174 1.094737 3.332024 2.135761 22 H 2.851648 2.149316 2.697478 1.109732 3.315429 23 H 2.624042 2.085130 3.331588 1.094803 3.865704 24 H 4.620981 3.396839 2.184456 3.854454 1.092079 25 H 4.030010 2.702044 2.176515 3.266963 1.092520 26 H 4.627832 3.400826 3.853046 2.191177 3.423010 27 H 4.025530 2.697933 3.263171 2.174061 2.721144 28 H 4.454464 3.159359 2.637719 2.636430 2.062391 29 H 5.929006 4.447053 4.144441 4.164740 2.743389 30 H 6.242495 4.804003 4.591688 4.038789 3.451840 31 H 6.676134 5.345294 4.452742 5.010236 3.346109 32 H 6.682471 5.305630 4.323322 5.336982 2.919510 33 H 8.655286 7.224487 6.405074 6.905557 5.014284 11 12 13 14 15 11 C 0.000000 12 N 1.524717 0.000000 13 C 2.509744 1.503132 0.000000 14 C 3.882255 2.537223 1.529766 0.000000 15 O 4.796855 3.685311 2.320276 1.411518 0.000000 16 H 4.351710 4.901241 6.373881 7.218117 8.453401 17 H 4.831224 4.892829 6.375875 6.940166 8.298701 18 H 4.513543 4.853773 6.238430 7.074880 8.367734 19 H 3.995873 4.854530 6.228599 7.336487 8.511266 20 H 3.313807 2.773033 4.155738 4.562393 5.945883 21 H 3.862546 3.427790 4.661131 5.130039 6.486790 22 H 2.157535 2.774439 4.137298 5.122171 6.233109 23 H 2.135432 3.430011 4.634539 5.932920 6.914592 24 H 3.428199 2.124716 2.730474 2.723462 4.084174 25 H 2.720324 2.105436 2.750385 3.494748 4.619106 26 H 1.093319 2.118223 2.668879 4.043271 4.730327 27 H 1.092173 2.108404 2.726222 4.190090 4.980553 28 H 2.061385 1.028693 2.066598 2.680623 3.873190 29 H 2.775454 2.106335 1.092237 2.178779 2.673295 30 H 2.631561 2.105283 1.093066 2.143745 2.449470 31 H 4.090893 2.706890 2.170141 1.104545 2.094342 32 H 4.334382 2.904501 2.181201 1.099089 2.087889 33 H 5.669168 4.448496 3.185622 1.954836 0.969414 16 17 18 19 20 16 H 0.000000 17 H 1.784018 0.000000 18 H 3.077232 2.516912 0.000000 19 H 2.515542 3.077833 1.759986 0.000000 20 H 3.232150 2.414699 3.195040 3.837054 0.000000 21 H 4.044397 2.987586 2.370129 3.594497 1.767361 22 H 2.409779 3.199868 3.834217 3.207734 2.536083 23 H 2.959261 4.018150 3.602512 2.379213 3.695765 24 H 5.547270 4.811897 4.721555 5.453254 2.468851 25 H 5.456604 5.033079 4.102988 4.599676 3.079630 26 H 4.809045 5.529185 5.462703 4.735580 4.101431 27 H 5.019073 5.442565 4.604166 4.094788 3.972198 28 H 4.595545 4.583037 5.075010 5.078828 2.487423 29 H 6.859245 6.847251 6.301162 6.306350 4.687138 30 H 6.600653 6.858324 6.858934 6.596904 4.790003 31 H 6.886631 6.581133 7.108871 7.381391 4.264996 32 H 7.430436 6.912392 6.885217 7.391125 4.499724 33 H 9.126894 8.840776 9.000722 9.270407 6.456438 21 22 23 24 25 21 H 0.000000 22 H 3.695511 0.000000 23 H 4.153808 1.767235 0.000000 24 H 2.516246 4.101719 4.889437 0.000000 25 H 2.492229 3.974586 4.068805 1.790652 0.000000 26 H 4.887687 2.477140 2.527908 4.221959 3.699062 27 H 4.064312 3.078509 2.490332 3.705440 2.486981 28 H 3.639559 2.486228 3.638428 2.386512 2.935228 29 H 4.809986 4.706354 4.841064 3.038683 2.502462 30 H 5.504110 4.227336 4.689150 3.732784 3.695390 31 H 5.159028 4.879178 5.984657 2.862626 4.008282 32 H 4.759111 5.537823 6.302308 2.257646 3.180371 33 H 6.982361 6.984127 7.770037 4.491613 5.245597 26 27 28 29 30 26 H 0.000000 27 H 1.790889 0.000000 28 H 2.377508 2.935449 0.000000 29 H 3.073809 2.540569 2.948125 0.000000 30 H 2.324090 2.950025 2.418172 1.774220 0.000000 31 H 4.178743 4.647791 2.414419 3.080504 2.558731 32 H 4.727852 4.511865 3.168282 2.476273 3.062002 33 H 5.642801 5.875134 4.546254 3.521983 3.389072 31 32 33 31 H 0.000000 32 H 1.780042 0.000000 33 H 2.404174 2.307163 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.995892 -0.172224 0.212330 2 6 0 -2.167749 -0.134778 0.506018 3 8 0 -4.127806 -1.195094 -0.860329 4 8 0 -4.548953 -0.557718 1.531076 5 8 0 -4.280969 1.223146 -0.217971 6 6 0 -1.468566 0.257560 -0.789771 7 7 0 0.016633 0.334464 -0.746222 8 6 0 0.657028 -0.938568 -0.493389 9 6 0 0.519827 1.351602 0.154255 10 6 0 2.155089 -0.833205 -0.760495 11 6 0 2.009411 1.565766 -0.084413 12 7 0 2.750969 0.250522 0.127687 13 6 0 4.238166 0.413837 -0.017158 14 6 0 5.034783 -0.810575 0.437157 15 8 0 6.368396 -0.351488 0.492820 16 1 0 -1.992881 0.583926 1.313811 17 1 0 -1.885443 -1.135511 0.850439 18 1 0 -1.740401 -0.460188 -1.569839 19 1 0 -1.838291 1.236060 -1.110807 20 1 0 0.501919 -1.318922 0.537969 21 1 0 0.243611 -1.693549 -1.169806 22 1 0 0.355459 1.117510 1.226491 23 1 0 0.003503 2.296914 -0.041677 24 1 0 2.678317 -1.765732 -0.538543 25 1 0 2.356193 -0.525464 -1.789306 26 1 0 2.446870 2.291367 0.606587 27 1 0 2.208047 1.864083 -1.116107 28 1 0 2.555999 -0.032387 1.097304 29 1 0 4.440892 0.653251 -1.063372 30 1 0 4.533216 1.267408 0.598599 31 1 0 4.670732 -1.151024 1.422845 32 1 0 4.916598 -1.643708 -0.269892 33 1 0 6.953431 -1.103942 0.669770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8128153 0.1599672 0.1566868 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0723090371 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.11108537 A.U. after 11 cycles Convg = 0.3841D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000491593 RMS 0.000092547 Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 5.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00234 0.00259 0.00334 0.00442 Eigenvalues --- 0.00519 0.00535 0.00927 0.01324 0.01390 Eigenvalues --- 0.02283 0.02695 0.03463 0.03692 0.03886 Eigenvalues --- 0.03922 0.04392 0.04537 0.04646 0.04733 Eigenvalues --- 0.04771 0.04953 0.05095 0.05246 0.05621 Eigenvalues --- 0.05726 0.05837 0.05873 0.06134 0.07027 Eigenvalues --- 0.07596 0.07695 0.07761 0.08292 0.08484 Eigenvalues --- 0.08705 0.08968 0.09330 0.09953 0.10667 Eigenvalues --- 0.10793 0.10837 0.11528 0.12168 0.12307 Eigenvalues --- 0.13206 0.13326 0.13834 0.15560 0.16043 Eigenvalues --- 0.16295 0.18602 0.20132 0.21820 0.21939 Eigenvalues --- 0.22184 0.23384 0.24434 0.25018 0.25074 Eigenvalues --- 0.26371 0.27317 0.27566 0.28090 0.29961 Eigenvalues --- 0.30844 0.32280 0.33322 0.33783 0.34130 Eigenvalues --- 0.34237 0.34253 0.34302 0.34314 0.34354 Eigenvalues --- 0.34386 0.34400 0.34402 0.34444 0.34483 Eigenvalues --- 0.34622 0.34642 0.34692 0.34746 0.34965 Eigenvalues --- 0.36199 0.41780 0.43746 0.46229 0.51365 Eigenvalues --- 0.52958 0.53327 0.552191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.348 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.15040 -0.16501 0.01461 Cosine: 0.996 > 0.500 Length: 1.000 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00562952 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49970 0.00003 0.00005 -0.00007 -0.00001 3.49969 R2 2.81199 0.00036 0.00013 0.00051 0.00063 2.81262 R3 2.79882 0.00041 0.00010 0.00059 0.00070 2.79952 R4 2.81150 0.00049 0.00014 0.00077 0.00090 2.81240 R5 2.87950 0.00003 -0.00003 0.00006 0.00003 2.87952 R6 2.06979 -0.00002 0.00002 -0.00007 -0.00004 2.06974 R7 2.06991 0.00004 0.00004 0.00010 0.00014 2.07005 R8 2.81158 -0.00034 -0.00022 -0.00096 -0.00118 2.81041 R9 2.06799 -0.00005 0.00001 -0.00011 -0.00010 2.06789 R10 2.06769 0.00007 -0.00001 0.00019 0.00019 2.06788 R11 2.73498 0.00008 -0.00032 0.00006 -0.00026 2.73472 R12 2.73758 -0.00002 -0.00033 -0.00051 -0.00084 2.73675 R13 2.88246 -0.00025 -0.00013 -0.00071 -0.00084 2.88161 R14 2.09788 -0.00001 -0.00000 -0.00001 -0.00001 2.09787 R15 2.06875 0.00009 0.00002 0.00024 0.00025 2.06901 R16 2.87939 -0.00021 -0.00002 -0.00071 -0.00074 2.87865 R17 2.09709 0.00004 0.00010 0.00018 0.00028 2.09737 R18 2.06888 0.00008 -0.00002 0.00024 0.00022 2.06910 R19 2.87736 -0.00020 -0.00005 -0.00047 -0.00053 2.87683 R20 2.06373 0.00001 0.00004 0.00004 0.00007 2.06380 R21 2.06456 0.00007 0.00003 0.00021 0.00023 2.06480 R22 2.88130 -0.00039 -0.00007 -0.00126 -0.00134 2.87996 R23 2.06607 0.00003 0.00002 0.00008 0.00010 2.06618 R24 2.06391 0.00007 0.00002 0.00021 0.00022 2.06413 R25 2.84051 -0.00000 -0.00024 -0.00014 -0.00037 2.84014 R26 1.94395 0.00014 0.00004 0.00032 0.00036 1.94431 R27 2.89084 0.00013 -0.00015 0.00049 0.00035 2.89118 R28 2.06403 0.00000 -0.00001 0.00001 0.00001 2.06404 R29 2.06560 0.00002 0.00003 0.00006 0.00009 2.06569 R30 2.66738 0.00003 -0.00001 0.00009 0.00007 2.66746 R31 2.08729 -0.00002 0.00001 -0.00005 -0.00004 2.08725 R32 2.07698 -0.00006 0.00002 -0.00017 -0.00015 2.07683 R33 1.83193 0.00006 -0.00003 0.00011 0.00008 1.83201 A1 1.78823 0.00006 0.00067 -0.00046 0.00021 1.78844 A2 1.80563 0.00013 0.00051 -0.00017 0.00034 1.80597 A3 1.78856 0.00013 0.00059 -0.00022 0.00036 1.78893 A4 2.01510 -0.00010 -0.00042 -0.00003 -0.00045 2.01465 A5 2.00339 -0.00006 -0.00039 0.00029 -0.00010 2.00329 A6 2.01539 -0.00007 -0.00045 0.00035 -0.00011 2.01528 A7 1.90001 -0.00003 -0.00010 -0.00039 -0.00049 1.89953 A8 1.86275 0.00001 0.00008 -0.00018 -0.00010 1.86265 A9 1.86065 0.00004 0.00001 0.00049 0.00049 1.86114 A10 1.96597 -0.00001 -0.00016 -0.00036 -0.00051 1.96545 A11 1.96533 0.00001 0.00021 0.00049 0.00071 1.96603 A12 1.90334 -0.00001 -0.00004 -0.00005 -0.00009 1.90325 A13 2.03360 0.00008 0.00019 0.00046 0.00065 2.03425 A14 1.90003 0.00008 0.00013 -0.00021 -0.00008 1.89996 A15 1.90151 -0.00004 -0.00017 0.00049 0.00031 1.90182 A16 1.87835 -0.00021 -0.00007 -0.00213 -0.00220 1.87616 A17 1.87514 0.00009 -0.00005 0.00172 0.00167 1.87682 A18 1.86864 -0.00001 -0.00004 -0.00042 -0.00046 1.86818 A19 1.98378 -0.00007 0.00010 -0.00071 -0.00061 1.98317 A20 1.98365 0.00002 0.00014 -0.00018 -0.00004 1.98361 A21 1.93403 0.00004 0.00009 0.00068 0.00077 1.93480 A22 1.92114 -0.00012 -0.00012 0.00027 0.00016 1.92130 A23 1.98432 -0.00003 0.00022 -0.00011 0.00011 1.98443 A24 1.90877 0.00009 -0.00034 -0.00003 -0.00037 1.90840 A25 1.90030 0.00008 0.00024 0.00030 0.00054 1.90084 A26 1.88633 0.00001 -0.00013 -0.00037 -0.00050 1.88584 A27 1.85978 -0.00002 0.00011 -0.00009 0.00002 1.85980 A28 1.91866 -0.00011 0.00013 -0.00019 -0.00005 1.91861 A29 1.98344 0.00000 0.00022 0.00033 0.00054 1.98398 A30 1.90836 0.00010 -0.00032 0.00024 -0.00008 1.90828 A31 1.90264 0.00006 0.00015 0.00054 0.00068 1.90333 A32 1.88773 -0.00001 -0.00018 -0.00069 -0.00087 1.88686 A33 1.86002 -0.00004 -0.00002 -0.00028 -0.00030 1.85972 A34 1.90855 0.00006 0.00027 0.00112 0.00138 1.90994 A35 1.95624 -0.00004 -0.00012 -0.00092 -0.00104 1.95520 A36 1.94458 -0.00001 0.00010 0.00040 0.00050 1.94508 A37 1.87728 -0.00003 -0.00009 -0.00108 -0.00117 1.87610 A38 1.85124 0.00002 0.00007 0.00098 0.00105 1.85229 A39 1.92167 0.00000 -0.00022 -0.00042 -0.00064 1.92104 A40 1.90968 0.00008 0.00036 0.00085 0.00121 1.91089 A41 1.96649 -0.00006 -0.00029 -0.00134 -0.00163 1.96486 A42 1.94352 0.00003 0.00009 0.00120 0.00130 1.94481 A43 1.86499 -0.00007 0.00001 -0.00132 -0.00131 1.86368 A44 1.85310 0.00002 0.00004 0.00093 0.00097 1.85406 A45 1.92088 0.00000 -0.00020 -0.00028 -0.00048 1.92040 A46 1.92036 0.00004 0.00074 0.00089 0.00162 1.92198 A47 1.99141 0.00004 -0.00028 -0.00001 -0.00029 1.99112 A48 1.85449 -0.00003 -0.00030 -0.00020 -0.00050 1.85399 A49 1.95419 -0.00009 -0.00007 -0.00083 -0.00090 1.95329 A50 1.85061 0.00001 -0.00013 -0.00013 -0.00025 1.85035 A51 1.88413 0.00003 0.00001 0.00030 0.00031 1.88444 A52 1.98192 0.00024 -0.00027 0.00140 0.00112 1.98305 A53 1.87523 -0.00001 0.00004 0.00066 0.00069 1.87593 A54 1.87300 -0.00003 0.00016 0.00003 0.00019 1.87320 A55 1.94256 -0.00011 -0.00005 -0.00058 -0.00063 1.94193 A56 1.89353 -0.00010 0.00015 -0.00084 -0.00069 1.89283 A57 1.89476 0.00001 -0.00001 -0.00071 -0.00072 1.89403 A58 1.81666 0.00023 -0.00022 0.00103 0.00080 1.81746 A59 1.91781 -0.00001 -0.00004 0.00013 0.00009 1.91791 A60 1.93871 -0.00003 -0.00012 0.00005 -0.00007 1.93864 A61 1.95677 -0.00010 0.00013 -0.00060 -0.00047 1.95630 A62 1.95358 -0.00011 0.00018 -0.00059 -0.00041 1.95317 A63 1.88073 0.00003 0.00005 0.00001 0.00006 1.88079 A64 1.90174 0.00002 -0.00019 0.00024 0.00005 1.90179 D1 1.04335 0.00003 0.00013 0.00099 0.00111 1.04447 D2 -3.11342 0.00000 -0.00007 0.00023 0.00016 -3.11325 D3 -1.08106 0.00001 -0.00008 0.00033 0.00025 -1.08081 D4 -3.13911 -0.00000 0.00014 0.00070 0.00084 -3.13827 D5 -1.01269 -0.00003 -0.00006 -0.00005 -0.00011 -1.01280 D6 1.01967 -0.00002 -0.00006 0.00004 -0.00002 1.01965 D7 -1.03793 0.00002 0.00008 0.00093 0.00100 -1.03693 D8 1.08848 -0.00001 -0.00012 0.00018 0.00006 1.08854 D9 3.12084 0.00001 -0.00013 0.00027 0.00014 3.12098 D10 -3.13734 0.00009 0.00004 0.00711 0.00715 -3.13018 D11 -1.01029 -0.00005 0.00019 0.00445 0.00464 -1.00565 D12 1.02188 -0.00005 0.00012 0.00411 0.00423 1.02611 D13 1.08342 0.00011 0.00010 0.00780 0.00791 1.09133 D14 -3.07273 -0.00004 0.00025 0.00515 0.00540 -3.06733 D15 -1.04055 -0.00003 0.00018 0.00480 0.00498 -1.03557 D16 -1.07792 0.00013 0.00012 0.00776 0.00788 -1.07004 D17 1.04912 -0.00002 0.00026 0.00511 0.00537 1.05449 D18 3.08130 -0.00001 0.00019 0.00476 0.00495 3.08626 D19 1.12796 -0.00005 0.00103 -0.00481 -0.00379 1.12418 D20 -1.10577 -0.00006 0.00069 -0.00498 -0.00429 -1.11006 D21 -1.01043 -0.00005 0.00078 -0.00317 -0.00239 -1.01282 D22 3.03903 -0.00006 0.00044 -0.00333 -0.00289 3.03613 D23 -3.01744 0.00002 0.00089 -0.00249 -0.00160 -3.01904 D24 1.03202 0.00002 0.00055 -0.00265 -0.00210 1.02991 D25 2.92989 0.00000 -0.00101 0.00139 0.00039 2.93028 D26 -1.21614 -0.00000 -0.00062 0.00191 0.00129 -1.21485 D27 0.86000 0.00001 -0.00057 0.00170 0.00112 0.86112 D28 -1.09425 -0.00000 -0.00065 0.00114 0.00049 -1.09376 D29 1.04291 -0.00001 -0.00027 0.00165 0.00139 1.04429 D30 3.11904 0.00001 -0.00022 0.00144 0.00122 3.12026 D31 -2.92930 -0.00005 0.00065 -0.00079 -0.00013 -2.92944 D32 1.21616 -0.00005 0.00021 -0.00158 -0.00137 1.21479 D33 -0.85943 -0.00007 0.00032 -0.00160 -0.00128 -0.86070 D34 1.09477 0.00000 0.00032 -0.00025 0.00007 1.09484 D35 -1.04296 0.00001 -0.00013 -0.00104 -0.00117 -1.04413 D36 -3.11854 -0.00002 -0.00001 -0.00106 -0.00108 -3.11962 D37 1.01879 -0.00005 -0.00045 -0.00273 -0.00318 1.01560 D38 3.09892 -0.00008 -0.00046 -0.00393 -0.00439 3.09453 D39 -1.02199 -0.00011 -0.00076 -0.00486 -0.00562 -1.02762 D40 -1.16720 0.00001 -0.00082 -0.00299 -0.00380 -1.17100 D41 0.91293 -0.00002 -0.00083 -0.00418 -0.00501 0.90792 D42 3.07521 -0.00005 -0.00113 -0.00512 -0.00624 3.06897 D43 3.10241 -0.00001 -0.00100 -0.00284 -0.00384 3.09856 D44 -1.10065 -0.00004 -0.00102 -0.00403 -0.00505 -1.10570 D45 1.06163 -0.00007 -0.00131 -0.00497 -0.00628 1.05535 D46 -1.02060 0.00000 0.00118 0.00070 0.00187 -1.01873 D47 -3.09255 0.00008 0.00110 0.00263 0.00373 -3.08883 D48 1.02252 0.00009 0.00151 0.00309 0.00459 1.02711 D49 1.16421 -0.00003 0.00164 0.00135 0.00299 1.16720 D50 -0.90774 0.00004 0.00157 0.00328 0.00485 -0.90290 D51 -3.07586 0.00006 0.00197 0.00374 0.00571 -3.07015 D52 -3.10313 -0.00005 0.00160 0.00093 0.00252 -3.10061 D53 1.10810 0.00003 0.00152 0.00286 0.00438 1.11248 D54 -1.06002 0.00004 0.00193 0.00332 0.00524 -1.05477 D55 -0.96163 -0.00003 0.00155 0.00282 0.00437 -0.95726 D56 3.10822 0.00002 0.00125 0.00322 0.00447 3.11269 D57 1.03433 -0.00001 0.00160 0.00300 0.00459 1.03892 D58 -3.08998 0.00000 0.00158 0.00394 0.00553 -3.08445 D59 0.97988 0.00006 0.00129 0.00434 0.00563 0.98551 D60 -1.09402 0.00002 0.00164 0.00412 0.00575 -1.08826 D61 1.13728 0.00001 0.00185 0.00446 0.00631 1.14359 D62 -1.07606 0.00006 0.00155 0.00486 0.00642 -1.06964 D63 3.13324 0.00003 0.00190 0.00463 0.00654 3.13977 D64 0.96424 0.00003 -0.00195 -0.00189 -0.00384 0.96040 D65 -3.08492 0.00005 -0.00179 -0.00186 -0.00365 -3.08857 D66 -1.03420 0.00004 -0.00189 -0.00202 -0.00391 -1.03811 D67 3.09816 -0.00004 -0.00208 -0.00382 -0.00590 3.09226 D68 -0.95100 -0.00003 -0.00192 -0.00378 -0.00571 -0.95671 D69 1.09973 -0.00003 -0.00202 -0.00395 -0.00597 1.09376 D70 -1.13508 -0.00006 -0.00228 -0.00433 -0.00661 -1.14169 D71 1.09895 -0.00005 -0.00212 -0.00429 -0.00641 1.09253 D72 -3.13352 -0.00005 -0.00222 -0.00446 -0.00668 -3.14019 D73 -1.13157 -0.00000 0.00119 -0.00133 -0.00014 -1.13171 D74 1.02443 0.00001 0.00097 -0.00067 0.00031 1.02473 D75 3.05915 0.00000 0.00106 -0.00115 -0.00009 3.05906 D76 2.95596 -0.00002 0.00047 -0.00183 -0.00136 2.95461 D77 -1.17123 -0.00001 0.00025 -0.00116 -0.00091 -1.17214 D78 0.86349 -0.00001 0.00034 -0.00165 -0.00130 0.86219 D79 0.92541 -0.00000 0.00066 -0.00138 -0.00073 0.92468 D80 3.08141 0.00001 0.00044 -0.00072 -0.00028 3.08113 D81 -1.16706 0.00000 0.00052 -0.00120 -0.00068 -1.16773 D82 -2.92884 0.00000 -0.00067 0.00105 0.00038 -2.92846 D83 -0.83042 0.00001 -0.00065 0.00099 0.00034 -0.83008 D84 1.24902 0.00001 -0.00069 0.00112 0.00043 1.24945 D85 1.23557 -0.00008 -0.00048 -0.00038 -0.00086 1.23471 D86 -2.94919 -0.00007 -0.00047 -0.00044 -0.00091 -2.95010 D87 -0.86975 -0.00007 -0.00051 -0.00031 -0.00081 -0.87057 D88 -0.84807 0.00004 -0.00053 0.00139 0.00085 -0.84721 D89 1.25036 0.00005 -0.00052 0.00133 0.00081 1.25116 D90 -2.95339 0.00005 -0.00056 0.00146 0.00090 -2.95249 D91 -3.02112 0.00008 0.00068 0.00649 0.00717 -3.01395 D92 1.19010 0.00001 0.00079 0.00602 0.00681 1.19691 D93 -0.92581 0.00013 0.00049 0.00686 0.00736 -0.91845 Item Value Threshold Converged? Maximum Force 0.000492 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.026001 0.010000 NO RMS Displacement 0.005633 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851954 0.000000 3 O 1.488374 2.614453 0.000000 4 O 1.481440 2.627345 2.510706 0.000000 5 O 1.488258 2.614871 2.507391 2.511100 0.000000 6 C 2.752041 1.523779 3.031464 3.942327 3.027503 7 N 4.155704 2.561210 4.416251 5.179887 4.421955 8 C 4.762776 3.099721 4.796783 5.594643 5.395366 9 C 4.769939 3.093376 5.396692 5.593892 4.824067 10 C 6.257584 4.556029 6.284482 7.086528 6.777801 11 C 6.261156 4.549592 6.772587 7.084447 6.307967 12 N 6.760711 4.948971 7.093216 7.479623 7.111618 13 C 8.257581 6.451029 8.554311 8.977736 8.563594 14 C 9.057448 7.237670 9.257014 9.653811 9.563031 15 O 10.371434 8.542100 10.611508 10.974099 10.794349 16 H 2.407609 1.095259 3.528785 2.808390 2.827312 17 H 2.406497 1.095421 2.821837 2.810210 3.528517 18 H 2.885843 2.144143 2.594634 4.183497 3.329187 19 H 2.898374 2.145510 3.353261 4.190212 2.602254 20 H 4.646765 2.917035 4.828048 5.198308 5.466209 21 H 4.703048 3.321195 4.398055 5.610266 5.460798 22 H 4.654411 2.909660 5.460739 5.197354 4.864205 23 H 4.714735 3.310010 5.476055 5.608069 4.431696 24 H 6.894914 5.214023 6.825143 7.606581 7.577634 25 H 6.666248 5.087786 6.575344 7.659941 7.043143 26 H 6.911896 5.214524 7.584106 7.614467 6.870282 27 H 6.667261 5.079942 7.041031 7.655808 6.589748 28 H 6.616557 4.765555 7.059903 7.143309 7.082392 29 H 8.569420 6.836471 8.758702 9.434649 8.782362 30 H 8.660906 6.848928 9.118134 9.316681 8.858818 31 H 8.810318 6.980283 9.089000 9.247446 9.414165 32 H 9.045304 7.286955 9.067546 9.698204 9.637352 33 H 11.000765 9.178327 11.181304 11.554334 11.513267 6 7 8 9 10 6 C 0.000000 7 N 1.487203 0.000000 8 C 2.455845 1.447150 0.000000 9 C 2.457086 1.448224 2.384090 0.000000 10 C 3.783124 2.436177 1.524884 2.878314 0.000000 11 C 3.780948 2.433461 2.875507 1.523318 2.497279 12 N 4.317110 2.871118 2.487445 2.488360 1.522351 13 C 5.758508 4.282651 3.857499 3.837927 2.538427 14 C 6.704502 5.282047 4.480307 5.015315 3.119635 15 O 7.964433 6.507570 5.828035 6.101750 4.422907 16 H 2.192004 2.891672 3.552436 2.877976 4.852271 17 H 2.192534 2.883494 2.876899 3.527730 4.353908 18 H 1.094280 2.094693 2.668984 3.368842 3.993082 19 H 1.094275 2.095179 3.367149 2.678233 4.511905 20 H 2.849853 2.148981 1.110143 2.699126 2.157530 21 H 2.622500 2.083891 1.094872 3.331927 2.135101 22 H 2.850689 2.149413 2.698850 1.109879 3.316599 23 H 2.623698 2.084774 3.331674 1.094919 3.865571 24 H 4.619163 3.395996 2.183356 3.853043 1.092118 25 H 4.031162 2.704673 2.176569 3.271114 1.092644 26 H 4.625782 3.399387 3.851685 2.189730 3.422536 27 H 4.026920 2.700450 3.267214 2.174729 2.726231 28 H 4.456453 3.161178 2.640470 2.638542 2.061916 29 H 5.924835 4.443756 4.143423 4.163415 2.743481 30 H 6.240646 4.802240 4.592236 4.038430 3.451416 31 H 6.679796 5.348168 4.457636 5.013252 3.347107 32 H 6.683521 5.306739 4.326515 5.338649 2.920945 33 H 8.655642 7.224453 6.407597 6.907263 5.014028 11 12 13 14 15 11 C 0.000000 12 N 1.524010 0.000000 13 C 2.508227 1.502935 0.000000 14 C 3.881587 2.538144 1.529949 0.000000 15 O 4.795925 3.686318 2.321180 1.411558 0.000000 16 H 4.357594 4.907723 6.380770 7.227718 8.463374 17 H 4.828043 4.889341 6.372413 6.939763 8.298431 18 H 4.510357 4.850857 6.233455 7.073628 8.365195 19 H 3.995884 4.854555 6.226973 7.337667 8.511350 20 H 3.315233 2.776283 4.159527 4.569460 5.952949 21 H 3.862207 3.427913 4.660149 5.132516 6.488587 22 H 2.157810 2.777064 4.140161 5.127356 6.238195 23 H 2.134527 3.429505 4.632516 5.932959 6.913732 24 H 3.427690 2.123624 2.731187 2.725392 4.086911 25 H 2.725435 2.106078 2.747731 3.490908 4.615358 26 H 1.093374 2.116661 2.668504 4.041759 4.729506 27 H 1.092292 2.108611 2.722372 4.187988 4.976528 28 H 2.060713 1.028882 2.066781 2.681814 3.874512 29 H 2.774928 2.106682 1.092241 2.178491 2.673387 30 H 2.629576 2.105291 1.093114 2.143426 2.449581 31 H 4.090625 2.708154 2.170356 1.104526 2.094039 32 H 4.334565 2.905726 2.181250 1.099009 2.087577 33 H 5.668533 4.449649 3.186051 1.954936 0.969457 16 17 18 19 20 16 H 0.000000 17 H 1.783999 0.000000 18 H 3.076761 2.519404 0.000000 19 H 2.513645 3.078597 1.759727 0.000000 20 H 3.233579 2.407017 3.193202 3.836139 0.000000 21 H 4.045001 2.982904 2.367842 3.594475 1.767475 22 H 2.415987 3.198681 3.833283 3.206101 2.538668 23 H 2.966633 4.019222 3.600478 2.379042 3.696984 24 H 5.547376 4.802719 4.719118 5.453314 2.466329 25 H 5.462061 5.028339 4.100416 4.603948 3.079788 26 H 4.813632 5.524216 5.459189 4.735120 4.100609 27 H 5.025759 5.442262 4.603539 4.097107 3.976728 28 H 4.605031 4.582473 5.075851 5.081289 2.493193 29 H 6.864208 6.842118 6.293669 6.303266 4.689595 30 H 6.609408 6.856624 6.854567 6.595405 4.794755 31 H 6.898935 6.583753 7.111224 7.385102 4.274308 32 H 7.438895 6.911249 6.884228 7.392850 4.506355 33 H 9.138630 8.841957 8.998254 9.270814 6.464541 21 22 23 24 25 21 H 0.000000 22 H 3.696984 0.000000 23 H 4.153408 1.767246 0.000000 24 H 2.516532 4.100558 4.888188 0.000000 25 H 2.489614 3.979068 4.072888 1.790388 0.000000 26 H 4.886310 2.474437 2.527185 4.219543 3.704170 27 H 4.067879 3.079316 2.488485 3.710364 2.497391 28 H 3.642320 2.491018 3.640234 2.382753 2.935627 29 H 4.807319 4.708318 4.837946 3.041908 2.500121 30 H 5.503730 4.230834 4.687251 3.732872 3.693986 31 H 5.164119 4.886078 5.986789 2.862319 4.005421 32 H 4.761895 5.542912 6.302743 2.261871 3.175696 33 H 6.983797 6.991089 7.770068 4.493163 5.238878 26 27 28 29 30 26 H 0.000000 27 H 1.790732 0.000000 28 H 2.373344 2.935615 0.000000 29 H 3.076344 2.537439 2.948669 0.000000 30 H 2.323249 2.943376 2.418788 1.773800 0.000000 31 H 4.175860 4.646508 2.416055 3.080421 2.558739 32 H 4.727299 4.512084 3.169586 2.476038 3.061639 33 H 5.642675 5.870809 4.549019 3.519842 3.390235 31 32 33 31 H 0.000000 32 H 1.780001 0.000000 33 H 2.406356 2.304485 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.995903 -0.174204 0.209467 2 6 0 -2.168807 -0.129978 0.508631 3 8 0 -4.121311 -1.198963 -0.862634 4 8 0 -4.552168 -0.560571 1.527023 5 8 0 -4.285228 1.220020 -0.223366 6 6 0 -1.467848 0.264919 -0.785438 7 7 0 0.016884 0.338556 -0.741581 8 6 0 0.653566 -0.935989 -0.487778 9 6 0 0.521868 1.355297 0.157631 10 6 0 2.151683 -0.835090 -0.753743 11 6 0 2.011644 1.565699 -0.080687 12 7 0 2.751030 0.249847 0.130140 13 6 0 4.237684 0.411460 -0.020036 14 6 0 5.036270 -0.811999 0.434004 15 8 0 6.370334 -0.353498 0.484467 16 1 0 -1.999041 0.590148 1.316213 17 1 0 -1.883447 -1.129290 0.854886 18 1 0 -1.738764 -0.451214 -1.567236 19 1 0 -1.837168 1.244001 -1.105498 20 1 0 0.496007 -1.316004 0.543328 21 1 0 0.238805 -1.689777 -1.164919 22 1 0 0.355681 1.123910 1.230325 23 1 0 0.008493 2.301892 -0.040492 24 1 0 2.671745 -1.768156 -0.526487 25 1 0 2.355075 -0.533874 -1.784166 26 1 0 2.449734 2.288592 0.612832 27 1 0 2.212305 1.866916 -1.111272 28 1 0 2.558765 -0.031451 1.100967 29 1 0 4.437818 0.648825 -1.067220 30 1 0 4.535791 1.266119 0.592815 31 1 0 4.675832 -1.150615 1.421628 32 1 0 4.915841 -1.646447 -0.270988 33 1 0 6.956210 -1.106951 0.654478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8150258 0.1599635 0.1566347 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0524149928 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.11109394 A.U. after 9 cycles Convg = 0.6379D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000219965 RMS 0.000031366 Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00234 0.00259 0.00334 0.00438 Eigenvalues --- 0.00516 0.00533 0.00809 0.01256 0.01402 Eigenvalues --- 0.02290 0.02721 0.03457 0.03738 0.03897 Eigenvalues --- 0.03993 0.04407 0.04533 0.04641 0.04738 Eigenvalues --- 0.04810 0.04983 0.05089 0.05239 0.05619 Eigenvalues --- 0.05717 0.05834 0.05875 0.06125 0.07034 Eigenvalues --- 0.07607 0.07696 0.07771 0.08310 0.08487 Eigenvalues --- 0.08701 0.08972 0.09339 0.09999 0.10663 Eigenvalues --- 0.10805 0.10833 0.11518 0.12172 0.12324 Eigenvalues --- 0.13305 0.13345 0.13868 0.15549 0.16023 Eigenvalues --- 0.16338 0.18585 0.20166 0.21920 0.22042 Eigenvalues --- 0.22214 0.23595 0.24425 0.25014 0.25069 Eigenvalues --- 0.26373 0.27375 0.27525 0.28173 0.28989 Eigenvalues --- 0.30929 0.32305 0.33396 0.33662 0.34228 Eigenvalues --- 0.34244 0.34261 0.34303 0.34316 0.34345 Eigenvalues --- 0.34382 0.34402 0.34423 0.34453 0.34533 Eigenvalues --- 0.34642 0.34664 0.34743 0.34802 0.34989 Eigenvalues --- 0.37280 0.41818 0.43801 0.45903 0.51365 Eigenvalues --- 0.52938 0.53318 0.575851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.412 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.12782 -0.08578 -0.02581 -0.01623 Cosine: 0.961 > 0.500 Length: 1.011 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00323642 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49969 -0.00001 -0.00001 0.00001 -0.00000 3.49969 R2 2.81262 0.00004 0.00014 0.00005 0.00019 2.81281 R3 2.79952 0.00002 0.00016 -0.00001 0.00015 2.79966 R4 2.81240 -0.00003 0.00018 -0.00008 0.00009 2.81249 R5 2.87952 0.00005 0.00002 0.00015 0.00018 2.87970 R6 2.06974 0.00001 -0.00001 0.00005 0.00004 2.06978 R7 2.07005 -0.00004 0.00002 -0.00011 -0.00009 2.06996 R8 2.81041 0.00002 -0.00015 0.00002 -0.00012 2.81028 R9 2.06789 0.00003 -0.00002 0.00010 0.00008 2.06797 R10 2.06788 -0.00002 0.00002 -0.00006 -0.00004 2.06784 R11 2.73472 0.00017 -0.00002 0.00047 0.00045 2.73517 R12 2.73675 0.00022 -0.00009 0.00066 0.00057 2.73732 R13 2.88161 -0.00004 -0.00015 -0.00021 -0.00036 2.88125 R14 2.09787 -0.00005 0.00001 -0.00015 -0.00014 2.09772 R15 2.06901 0.00001 0.00005 0.00003 0.00008 2.06909 R16 2.87865 -0.00002 -0.00012 0.00002 -0.00010 2.87855 R17 2.09737 -0.00003 0.00006 -0.00006 -0.00001 2.09736 R18 2.06910 0.00002 0.00003 0.00006 0.00009 2.06919 R19 2.87683 -0.00008 -0.00016 -0.00036 -0.00052 2.87631 R20 2.06380 0.00003 0.00000 0.00012 0.00012 2.06392 R21 2.06480 -0.00000 0.00005 -0.00002 0.00004 2.06483 R22 2.87996 -0.00008 -0.00028 -0.00031 -0.00059 2.87937 R23 2.06618 0.00004 0.00001 0.00012 0.00013 2.06631 R24 2.06413 -0.00002 0.00005 -0.00006 -0.00001 2.06412 R25 2.84014 -0.00000 -0.00020 -0.00003 -0.00023 2.83990 R26 1.94431 -0.00001 0.00009 -0.00003 0.00006 1.94437 R27 2.89118 -0.00000 0.00005 -0.00005 0.00000 2.89119 R28 2.06404 0.00000 0.00000 0.00001 0.00001 2.06405 R29 2.06569 0.00001 0.00002 0.00003 0.00005 2.06574 R30 2.66746 -0.00002 0.00002 -0.00007 -0.00005 2.66741 R31 2.08725 -0.00000 -0.00001 0.00000 -0.00001 2.08724 R32 2.07683 -0.00001 -0.00003 -0.00003 -0.00006 2.07677 R33 1.83201 -0.00001 0.00002 -0.00003 -0.00001 1.83200 A1 1.78844 -0.00007 0.00014 -0.00017 -0.00003 1.78841 A2 1.80597 -0.00001 0.00009 0.00008 0.00017 1.80614 A3 1.78893 -0.00008 0.00009 -0.00018 -0.00009 1.78884 A4 2.01465 0.00004 -0.00010 0.00007 -0.00003 2.01462 A5 2.00329 0.00004 -0.00006 0.00002 -0.00004 2.00324 A6 2.01528 0.00004 -0.00007 0.00011 0.00004 2.01532 A7 1.89953 0.00004 -0.00005 0.00017 0.00012 1.89965 A8 1.86265 -0.00000 -0.00008 0.00026 0.00018 1.86284 A9 1.86114 -0.00002 0.00006 -0.00025 -0.00019 1.86095 A10 1.96545 -0.00000 -0.00006 0.00012 0.00006 1.96551 A11 1.96603 -0.00002 0.00014 -0.00022 -0.00009 1.96595 A12 1.90325 0.00001 -0.00001 -0.00007 -0.00009 1.90316 A13 2.03425 -0.00002 0.00020 -0.00004 0.00016 2.03441 A14 1.89996 -0.00001 0.00004 -0.00002 0.00002 1.89998 A15 1.90182 0.00001 -0.00000 -0.00017 -0.00017 1.90165 A16 1.87616 0.00004 -0.00034 0.00052 0.00018 1.87633 A17 1.87682 0.00000 0.00018 -0.00009 0.00009 1.87691 A18 1.86818 -0.00001 -0.00010 -0.00021 -0.00032 1.86787 A19 1.98317 -0.00003 -0.00015 -0.00026 -0.00040 1.98277 A20 1.98361 0.00007 -0.00002 0.00036 0.00034 1.98394 A21 1.93480 -0.00004 0.00029 0.00004 0.00032 1.93513 A22 1.92130 -0.00003 0.00014 -0.00007 0.00006 1.92136 A23 1.98443 -0.00001 -0.00001 -0.00019 -0.00020 1.98422 A24 1.90840 0.00003 -0.00011 0.00022 0.00011 1.90851 A25 1.90084 0.00002 0.00008 0.00014 0.00023 1.90107 A26 1.88584 0.00000 -0.00009 0.00001 -0.00008 1.88575 A27 1.85980 -0.00001 -0.00002 -0.00009 -0.00011 1.85969 A28 1.91861 -0.00003 0.00019 0.00025 0.00043 1.91904 A29 1.98398 -0.00001 0.00004 -0.00028 -0.00024 1.98374 A30 1.90828 0.00004 -0.00008 0.00036 0.00029 1.90857 A31 1.90333 -0.00000 0.00003 -0.00014 -0.00011 1.90322 A32 1.88686 0.00001 -0.00012 -0.00006 -0.00018 1.88668 A33 1.85972 -0.00001 -0.00009 -0.00013 -0.00021 1.85950 A34 1.90994 0.00003 0.00017 -0.00008 0.00008 1.91002 A35 1.95520 -0.00002 -0.00014 -0.00025 -0.00039 1.95481 A36 1.94508 0.00001 -0.00001 0.00042 0.00041 1.94549 A37 1.87610 -0.00002 -0.00005 -0.00035 -0.00040 1.87570 A38 1.85229 -0.00000 0.00023 0.00011 0.00034 1.85263 A39 1.92104 0.00001 -0.00017 0.00015 -0.00002 1.92101 A40 1.91089 0.00001 0.00016 0.00027 0.00042 1.91131 A41 1.96486 0.00001 -0.00031 -0.00003 -0.00034 1.96452 A42 1.94481 -0.00002 0.00013 -0.00009 0.00004 1.94486 A43 1.86368 -0.00002 -0.00005 -0.00016 -0.00021 1.86347 A44 1.85406 0.00002 0.00024 0.00011 0.00035 1.85441 A45 1.92040 0.00000 -0.00013 -0.00008 -0.00022 1.92019 A46 1.92198 0.00007 0.00006 0.00037 0.00042 1.92240 A47 1.99112 -0.00005 0.00013 -0.00058 -0.00045 1.99067 A48 1.85399 0.00001 -0.00024 0.00030 0.00006 1.85405 A49 1.95329 -0.00002 0.00011 -0.00023 -0.00011 1.95318 A50 1.85035 0.00000 -0.00019 0.00051 0.00033 1.85068 A51 1.88444 -0.00000 0.00009 -0.00029 -0.00020 1.88424 A52 1.98305 0.00002 0.00011 0.00004 0.00015 1.98320 A53 1.87593 -0.00001 0.00010 -0.00011 -0.00001 1.87592 A54 1.87320 0.00001 0.00009 0.00020 0.00029 1.87349 A55 1.94193 -0.00001 -0.00006 -0.00014 -0.00019 1.94173 A56 1.89283 -0.00001 -0.00013 0.00004 -0.00009 1.89274 A57 1.89403 0.00000 -0.00012 -0.00002 -0.00014 1.89389 A58 1.81746 -0.00002 0.00013 -0.00020 -0.00007 1.81739 A59 1.91791 0.00001 0.00002 0.00006 0.00008 1.91799 A60 1.93864 0.00000 -0.00002 0.00002 0.00000 1.93864 A61 1.95630 -0.00000 -0.00006 -0.00007 -0.00013 1.95617 A62 1.95317 0.00001 -0.00009 0.00014 0.00005 1.95322 A63 1.88079 -0.00000 0.00002 0.00005 0.00007 1.88086 A64 1.90179 -0.00002 -0.00004 -0.00017 -0.00021 1.90158 D1 1.04447 -0.00001 0.00018 0.00175 0.00193 1.04640 D2 -3.11325 0.00001 0.00003 0.00215 0.00218 -3.11107 D3 -1.08081 0.00000 0.00001 0.00207 0.00208 -1.07873 D4 -3.13827 -0.00001 0.00016 0.00178 0.00195 -3.13632 D5 -1.01280 0.00001 0.00002 0.00218 0.00220 -1.01060 D6 1.01965 0.00001 -0.00001 0.00211 0.00209 1.02174 D7 -1.03693 0.00000 0.00016 0.00186 0.00202 -1.03491 D8 1.08854 0.00002 0.00001 0.00226 0.00227 1.09081 D9 3.12098 0.00002 -0.00001 0.00218 0.00217 3.12315 D10 -3.13018 0.00001 0.00103 0.00293 0.00396 -3.12622 D11 -1.00565 0.00003 0.00075 0.00357 0.00433 -1.00133 D12 1.02611 0.00001 0.00065 0.00322 0.00386 1.02997 D13 1.09133 -0.00002 0.00120 0.00241 0.00362 1.09495 D14 -3.06733 0.00001 0.00092 0.00306 0.00398 -3.06335 D15 -1.03557 -0.00001 0.00082 0.00270 0.00352 -1.03205 D16 -1.07004 -0.00000 0.00116 0.00259 0.00375 -1.06628 D17 1.05449 0.00002 0.00088 0.00323 0.00412 1.05861 D18 3.08626 0.00000 0.00078 0.00287 0.00365 3.08991 D19 1.12418 -0.00000 0.00010 0.00044 0.00054 1.12472 D20 -1.11006 0.00001 -0.00015 0.00029 0.00014 -1.10992 D21 -1.01282 -0.00001 0.00018 0.00008 0.00026 -1.01256 D22 3.03613 0.00000 -0.00007 -0.00007 -0.00014 3.03600 D23 -3.01904 -0.00001 0.00038 0.00012 0.00050 -3.01854 D24 1.02991 0.00000 0.00013 -0.00003 0.00010 1.03001 D25 2.93028 -0.00001 0.00059 -0.00020 0.00039 2.93067 D26 -1.21485 -0.00002 0.00079 -0.00020 0.00059 -1.21426 D27 0.86112 -0.00002 0.00069 -0.00030 0.00039 0.86151 D28 -1.09376 0.00003 0.00068 0.00012 0.00080 -1.09296 D29 1.04429 0.00003 0.00089 0.00011 0.00100 1.04529 D30 3.12026 0.00003 0.00078 0.00002 0.00080 3.12106 D31 -2.92944 -0.00004 -0.00065 -0.00095 -0.00160 -2.93103 D32 1.21479 -0.00001 -0.00086 -0.00075 -0.00161 1.21318 D33 -0.86070 -0.00002 -0.00072 -0.00066 -0.00138 -0.86209 D34 1.09484 -0.00003 -0.00067 -0.00093 -0.00161 1.09323 D35 -1.04413 -0.00000 -0.00089 -0.00073 -0.00162 -1.04575 D36 -3.11962 -0.00001 -0.00075 -0.00064 -0.00139 -3.12101 D37 1.01560 -0.00000 -0.00039 0.00044 0.00004 1.01564 D38 3.09453 -0.00002 -0.00043 -0.00022 -0.00065 3.09387 D39 -1.02762 -0.00002 -0.00077 0.00010 -0.00067 -1.02828 D40 -1.17100 0.00002 -0.00053 0.00063 0.00010 -1.17090 D41 0.90792 -0.00000 -0.00057 -0.00002 -0.00059 0.90733 D42 3.06897 0.00000 -0.00090 0.00029 -0.00061 3.06836 D43 3.09856 0.00002 -0.00050 0.00066 0.00016 3.09873 D44 -1.10570 -0.00000 -0.00054 0.00001 -0.00053 -1.10623 D45 1.05535 0.00000 -0.00088 0.00033 -0.00055 1.05480 D46 -1.01873 0.00002 0.00038 0.00114 0.00153 -1.01720 D47 -3.08883 0.00003 0.00054 0.00118 0.00173 -3.08710 D48 1.02711 0.00004 0.00085 0.00139 0.00224 1.02934 D49 1.16720 -0.00001 0.00059 0.00086 0.00144 1.16864 D50 -0.90290 -0.00000 0.00074 0.00090 0.00164 -0.90126 D51 -3.07015 0.00000 0.00105 0.00110 0.00215 -3.06800 D52 -3.10061 -0.00002 0.00044 0.00060 0.00104 -3.09958 D53 1.11248 -0.00001 0.00059 0.00064 0.00124 1.11371 D54 -1.05477 -0.00000 0.00090 0.00084 0.00175 -1.05303 D55 -0.95726 -0.00003 0.00009 -0.00029 -0.00020 -0.95746 D56 3.11269 -0.00002 -0.00021 0.00017 -0.00004 3.11265 D57 1.03892 0.00001 -0.00023 0.00065 0.00042 1.03934 D58 -3.08445 -0.00001 0.00020 0.00028 0.00048 -3.08397 D59 0.98551 0.00000 -0.00011 0.00074 0.00063 0.98614 D60 -1.08826 0.00003 -0.00013 0.00122 0.00109 -1.08717 D61 1.14359 -0.00001 0.00030 0.00023 0.00053 1.14412 D62 -1.06964 0.00000 0.00000 0.00068 0.00068 -1.06896 D63 3.13977 0.00003 -0.00002 0.00117 0.00114 3.14092 D64 0.96040 0.00002 -0.00012 -0.00045 -0.00058 0.95982 D65 -3.08857 -0.00001 0.00018 -0.00110 -0.00092 -3.08949 D66 -1.03811 -0.00002 0.00024 -0.00126 -0.00102 -1.03913 D67 3.09226 0.00003 -0.00044 -0.00044 -0.00088 3.09138 D68 -0.95671 -0.00001 -0.00013 -0.00109 -0.00122 -0.95793 D69 1.09376 -0.00002 -0.00008 -0.00124 -0.00132 1.09243 D70 -1.14169 0.00003 -0.00050 -0.00055 -0.00106 -1.14275 D71 1.09253 -0.00001 -0.00020 -0.00120 -0.00140 1.09113 D72 -3.14019 -0.00002 -0.00014 -0.00136 -0.00150 3.14149 D73 -1.13171 0.00002 0.00013 0.00089 0.00103 -1.13068 D74 1.02473 0.00002 0.00021 0.00066 0.00088 1.02561 D75 3.05906 0.00002 0.00017 0.00069 0.00085 3.05991 D76 2.95461 -0.00001 -0.00014 0.00105 0.00091 2.95552 D77 -1.17214 -0.00001 -0.00006 0.00082 0.00076 -1.17137 D78 0.86219 -0.00001 -0.00011 0.00085 0.00074 0.86293 D79 0.92468 -0.00000 -0.00003 0.00073 0.00070 0.92538 D80 3.08113 -0.00001 0.00005 0.00050 0.00055 3.08167 D81 -1.16773 -0.00000 0.00000 0.00052 0.00053 -1.16721 D82 -2.92846 -0.00001 0.00029 -0.00163 -0.00134 -2.92979 D83 -0.83008 -0.00002 0.00031 -0.00180 -0.00149 -0.83157 D84 1.24945 -0.00001 0.00033 -0.00168 -0.00135 1.24810 D85 1.23471 -0.00000 0.00012 -0.00141 -0.00129 1.23342 D86 -2.95010 -0.00001 0.00013 -0.00158 -0.00145 -2.95155 D87 -0.87057 -0.00000 0.00016 -0.00146 -0.00130 -0.87187 D88 -0.84721 0.00001 0.00039 -0.00132 -0.00094 -0.84815 D89 1.25116 -0.00000 0.00040 -0.00149 -0.00109 1.25007 D90 -2.95249 0.00001 0.00042 -0.00138 -0.00095 -2.95344 D91 -3.01395 0.00006 0.00137 0.00478 0.00615 -3.00780 D92 1.19691 0.00006 0.00130 0.00487 0.00616 1.20307 D93 -0.91845 0.00006 0.00138 0.00476 0.00614 -0.91232 Item Value Threshold Converged? Maximum Force 0.000220 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.015602 0.010000 NO RMS Displacement 0.003236 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851954 0.000000 3 O 1.488473 2.614493 0.000000 4 O 1.481518 2.627573 2.510828 0.000000 5 O 1.488307 2.614817 2.507479 2.511238 0.000000 6 C 2.752231 1.523872 3.032813 3.942675 3.026404 7 N 4.155827 2.561361 4.415747 5.180250 4.422508 8 C 4.760962 3.099889 4.792182 5.594178 5.394313 9 C 4.772317 3.093995 5.398161 5.595505 4.828833 10 C 6.255977 4.555923 6.279990 7.085905 6.777492 11 C 6.263094 4.549863 6.773232 7.085514 6.312929 12 N 6.760313 4.948562 7.090104 7.479296 7.114016 13 C 8.257107 6.450505 8.550877 8.977295 8.566207 14 C 9.055806 7.237073 9.251107 9.652870 9.564553 15 O 10.370427 8.541754 10.606148 10.973714 10.796848 16 H 2.407770 1.095280 3.528930 2.807800 2.828491 17 H 2.406309 1.095374 2.820675 2.811219 3.528367 18 H 2.883813 2.144273 2.594069 4.183018 3.323984 19 H 2.900518 2.145446 3.358297 4.191119 2.602905 20 H 4.644048 2.916590 4.821432 5.197079 5.465302 21 H 4.700227 3.321802 4.392147 5.609671 5.457415 22 H 4.655809 2.909337 5.460566 5.198038 4.868723 23 H 4.719874 3.311906 5.481223 5.611701 4.439472 24 H 6.892085 5.213509 6.818538 7.605049 7.576285 25 H 6.665557 5.088397 6.572561 7.660112 7.043055 26 H 6.914134 5.214220 7.585000 7.615197 6.876762 27 H 6.670357 5.081314 7.043834 7.657952 6.594890 28 H 6.616261 4.765333 7.056172 7.143063 7.085621 29 H 8.568939 6.835936 8.755992 9.434244 8.784159 30 H 8.661898 6.848952 9.116335 9.317110 8.863788 31 H 8.809704 6.980812 9.083608 9.247511 9.417195 32 H 9.041554 7.285153 9.059341 9.695654 9.636008 33 H 10.999300 9.178226 11.174295 11.554428 11.515162 6 7 8 9 10 6 C 0.000000 7 N 1.487138 0.000000 8 C 2.455666 1.447391 0.000000 9 C 2.457554 1.448525 2.384803 0.000000 10 C 3.782933 2.436269 1.524694 2.878505 0.000000 11 C 3.781634 2.434027 2.875710 1.523264 2.497163 12 N 4.316890 2.871115 2.487140 2.488427 1.522078 13 C 5.758167 4.282446 3.856852 3.837765 2.537727 14 C 6.703798 5.281652 4.479309 5.015580 3.118473 15 O 7.963813 6.507133 5.826943 6.102093 4.421493 16 H 2.192144 2.893428 3.555464 2.880387 4.855087 17 H 2.192520 2.882067 2.875313 3.525580 4.351609 18 H 1.094325 2.094800 2.668722 3.369381 3.992963 19 H 1.094252 2.095175 3.367111 2.678825 4.511979 20 H 2.849150 2.148993 1.110067 2.700094 2.157476 21 H 2.622516 2.084211 1.094914 3.332655 2.134903 22 H 2.850315 2.149513 2.700114 1.109876 3.317615 23 H 2.625150 2.085280 3.332482 1.094969 3.865526 24 H 4.618722 3.395988 2.182957 3.853148 1.092181 25 H 4.031755 2.705368 2.176706 3.271624 1.092664 26 H 4.626284 3.399771 3.851540 2.189495 3.422262 27 H 4.028830 2.702055 3.268502 2.174707 2.727044 28 H 4.456484 3.161576 2.640456 2.639444 2.061743 29 H 5.924415 4.443353 4.142880 4.162626 2.743115 30 H 6.241091 4.802726 4.592064 4.038906 3.451032 31 H 6.680261 5.348986 4.457853 5.014791 3.347008 32 H 6.681515 5.305196 4.324394 5.337907 2.918979 33 H 8.654349 7.223318 6.405705 6.907921 5.011305 11 12 13 14 15 11 C 0.000000 12 N 1.523696 0.000000 13 C 2.507770 1.502811 0.000000 14 C 3.881316 2.538167 1.529950 0.000000 15 O 4.795715 3.686348 2.321098 1.411531 0.000000 16 H 4.359863 4.910362 6.383334 7.230958 8.466922 17 H 4.825040 4.885650 6.368541 6.935841 8.294619 18 H 4.511212 4.850700 6.233114 7.072602 8.364108 19 H 3.997224 4.854873 6.227266 7.337585 8.511423 20 H 3.315367 2.776138 4.159148 4.569046 5.952654 21 H 3.862499 3.427586 4.659328 5.131002 6.486793 22 H 2.157679 2.777884 4.140868 5.128991 6.240074 23 H 2.134385 3.429386 4.632022 5.932970 6.913764 24 H 3.427321 2.123133 2.730327 2.723710 4.085064 25 H 2.725996 2.106111 2.746945 3.489051 4.612922 26 H 1.093442 2.116280 2.668405 4.041841 4.730073 27 H 1.092287 2.108596 2.721533 4.187226 4.975214 28 H 2.060700 1.028917 2.066557 2.681991 3.874972 29 H 2.774123 2.106571 1.092246 2.178360 2.672520 30 H 2.629748 2.105422 1.093142 2.143378 2.449818 31 H 4.091127 2.708908 2.170413 1.104519 2.093918 32 H 4.333638 2.905155 2.181231 1.098979 2.087563 33 H 5.668343 4.449637 3.185562 1.954769 0.969452 16 17 18 19 20 16 H 0.000000 17 H 1.783924 0.000000 18 H 3.076825 2.520920 0.000000 19 H 2.512369 3.078535 1.759539 0.000000 20 H 3.236986 2.403868 3.192269 3.835712 0.000000 21 H 4.047934 2.983335 2.367666 3.594375 1.767372 22 H 2.418068 3.195292 3.833196 3.205575 2.540472 23 H 2.969152 4.018630 3.601756 2.380691 3.698237 24 H 5.550108 4.800020 4.718763 5.453173 2.465806 25 H 5.465000 5.027190 4.101103 4.604807 3.079902 26 H 4.815190 5.520069 5.459901 4.736588 4.100163 27 H 5.028284 5.441018 4.605900 4.099466 3.977743 28 H 4.608403 4.578391 5.075805 5.081926 2.493317 29 H 6.866237 6.838817 6.293427 6.303292 4.689327 30 H 6.612369 6.852774 6.855001 6.596701 4.794669 31 H 6.903569 6.580645 7.111328 7.386188 4.275072 32 H 7.440950 6.906697 6.881859 7.391361 4.504856 33 H 9.143264 8.838602 8.995827 9.270140 6.464395 21 22 23 24 25 21 H 0.000000 22 H 3.698250 0.000000 23 H 4.154270 1.767141 0.000000 24 H 2.516215 4.101497 4.888147 0.000000 25 H 2.489539 3.980195 4.073010 1.790442 0.000000 26 H 4.886323 2.473467 2.527227 4.218797 3.704823 27 H 4.069401 3.079176 2.487693 3.711030 2.499000 28 H 3.642221 2.492823 3.641168 2.381842 2.935691 29 H 4.806687 4.708379 4.836483 3.041946 2.499520 30 H 5.503402 4.231824 4.687572 3.731936 3.693793 31 H 5.163854 4.889029 5.988234 2.861283 4.004701 32 H 4.759152 5.543599 6.301681 2.259647 3.172883 33 H 6.980485 6.994285 7.770405 4.489872 5.233943 26 27 28 29 30 26 H 0.000000 27 H 1.790648 0.000000 28 H 2.372691 2.935769 0.000000 29 H 3.076122 2.536119 2.948522 0.000000 30 H 2.323731 2.942843 2.418595 1.773736 0.000000 31 H 4.176155 4.646582 2.416988 3.080463 2.558304 32 H 4.726866 4.511052 3.169101 2.476278 3.061650 33 H 5.644021 5.868615 4.550628 3.517111 3.391222 31 32 33 31 H 0.000000 32 H 1.780016 0.000000 33 H 2.408301 2.302337 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.995609 -0.176296 0.208713 2 6 0 -2.168935 -0.126108 0.509506 3 8 0 -4.117118 -1.204832 -0.860352 4 8 0 -4.552360 -0.560038 1.526919 5 8 0 -4.288202 1.215801 -0.228910 6 6 0 -1.467781 0.269345 -0.784397 7 7 0 0.016913 0.342516 -0.740706 8 6 0 0.652863 -0.932958 -0.488373 9 6 0 0.522889 1.358546 0.159237 10 6 0 2.150932 -0.832728 -0.753773 11 6 0 2.013122 1.567152 -0.077454 12 7 0 2.750783 0.250399 0.131514 13 6 0 4.237480 0.410576 -0.018539 14 6 0 5.034890 -0.814745 0.432540 15 8 0 6.369622 -0.358165 0.481963 16 1 0 -2.001944 0.595322 1.316533 17 1 0 -1.881027 -1.124176 0.857088 18 1 0 -1.739219 -0.446036 -1.566764 19 1 0 -1.836948 1.248681 -1.103776 20 1 0 0.494536 -1.314113 0.542114 21 1 0 0.237870 -1.685721 -1.166580 22 1 0 0.355418 1.127018 1.231698 23 1 0 0.011104 2.306088 -0.038748 24 1 0 2.670061 -1.766466 -0.526842 25 1 0 2.355252 -0.530973 -1.783875 26 1 0 2.451432 2.288127 0.618028 27 1 0 2.215072 1.870564 -1.107138 28 1 0 2.558490 -0.032213 1.101990 29 1 0 4.437722 0.649920 -1.065258 30 1 0 4.536990 1.263584 0.595977 31 1 0 4.675415 -1.154365 1.420163 32 1 0 4.912337 -1.647892 -0.273578 33 1 0 6.955011 -1.113643 0.644471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8137752 0.1599968 0.1566457 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0501406771 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RB+HF-LYP) = -1124.11109518 A.U. after 8 cycles Convg = 0.5047D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000093621 RMS 0.000019601 Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.79D-01 RLast= 1.93D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00178 0.00239 0.00263 0.00337 0.00453 Eigenvalues --- 0.00519 0.00529 0.00667 0.01163 0.01425 Eigenvalues --- 0.02286 0.02736 0.03465 0.03790 0.03875 Eigenvalues --- 0.04008 0.04411 0.04620 0.04735 0.04770 Eigenvalues --- 0.04816 0.05010 0.05119 0.05320 0.05627 Eigenvalues --- 0.05710 0.05832 0.05873 0.06124 0.07040 Eigenvalues --- 0.07600 0.07696 0.07796 0.08325 0.08497 Eigenvalues --- 0.08694 0.09019 0.09350 0.09998 0.10662 Eigenvalues --- 0.10813 0.10843 0.11512 0.12195 0.12408 Eigenvalues --- 0.13334 0.13415 0.13878 0.15577 0.16097 Eigenvalues --- 0.16657 0.18644 0.20179 0.21915 0.22019 Eigenvalues --- 0.22304 0.23719 0.24453 0.25055 0.25115 Eigenvalues --- 0.26371 0.27363 0.27582 0.28224 0.29838 Eigenvalues --- 0.31078 0.32788 0.33345 0.33842 0.34228 Eigenvalues --- 0.34245 0.34285 0.34304 0.34318 0.34374 Eigenvalues --- 0.34401 0.34417 0.34442 0.34508 0.34627 Eigenvalues --- 0.34647 0.34694 0.34786 0.34889 0.35064 Eigenvalues --- 0.36377 0.41857 0.43907 0.45857 0.51367 Eigenvalues --- 0.52949 0.53347 0.586701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.472 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19321 -0.10446 -0.11840 0.03366 -0.00400 Cosine: 0.996 > 0.500 Length: 0.956 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00238602 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49969 -0.00002 -0.00001 0.00001 -0.00000 3.49968 R2 2.81281 -0.00004 0.00007 0.00001 0.00007 2.81288 R3 2.79966 -0.00007 0.00007 -0.00006 0.00001 2.79968 R4 2.81249 -0.00009 0.00007 -0.00010 -0.00003 2.81246 R5 2.87970 0.00000 0.00004 0.00005 0.00009 2.87979 R6 2.06978 -0.00000 -0.00000 0.00001 0.00001 2.06979 R7 2.06996 0.00000 -0.00001 -0.00000 -0.00001 2.06994 R8 2.81028 0.00000 -0.00008 -0.00002 -0.00011 2.81018 R9 2.06797 0.00001 0.00001 0.00003 0.00004 2.06801 R10 2.06784 -0.00000 0.00001 -0.00003 -0.00002 2.06781 R11 2.73517 0.00005 0.00013 0.00021 0.00035 2.73552 R12 2.73732 0.00000 0.00011 0.00009 0.00020 2.73752 R13 2.88125 0.00002 -0.00012 -0.00003 -0.00014 2.88111 R14 2.09772 -0.00002 -0.00003 -0.00008 -0.00011 2.09762 R15 2.06909 -0.00002 0.00004 -0.00003 0.00000 2.06909 R16 2.87855 0.00002 -0.00008 -0.00000 -0.00008 2.87847 R17 2.09736 -0.00003 0.00000 -0.00007 -0.00006 2.09730 R18 2.06919 -0.00001 0.00004 -0.00003 0.00001 2.06920 R19 2.87631 0.00002 -0.00014 -0.00004 -0.00018 2.87613 R20 2.06392 -0.00001 0.00002 -0.00000 0.00002 2.06394 R21 2.06483 -0.00002 0.00002 -0.00004 -0.00002 2.06482 R22 2.87937 -0.00000 -0.00022 -0.00011 -0.00034 2.87903 R23 2.06631 -0.00000 0.00003 0.00001 0.00004 2.06635 R24 2.06412 -0.00001 0.00002 -0.00002 -0.00000 2.06412 R25 2.83990 0.00009 -0.00004 0.00020 0.00016 2.84006 R26 1.94437 -0.00003 0.00004 -0.00004 -0.00001 1.94436 R27 2.89119 0.00001 0.00006 -0.00002 0.00004 2.89123 R28 2.06405 0.00000 0.00000 -0.00000 0.00000 2.06405 R29 2.06574 -0.00000 0.00001 0.00000 0.00002 2.06576 R30 2.66741 0.00002 -0.00000 0.00003 0.00003 2.66744 R31 2.08724 0.00000 -0.00001 0.00001 0.00000 2.08724 R32 2.07677 -0.00001 -0.00003 -0.00004 -0.00007 2.07670 R33 1.83200 -0.00001 0.00001 -0.00002 -0.00001 1.83199 A1 1.78841 -0.00009 -0.00012 -0.00001 -0.00013 1.78828 A2 1.80614 -0.00006 -0.00004 0.00008 0.00004 1.80617 A3 1.78884 -0.00004 -0.00011 0.00018 0.00008 1.78892 A4 2.01462 0.00005 0.00004 -0.00009 -0.00005 2.01457 A5 2.00324 0.00005 0.00006 -0.00003 0.00003 2.00327 A6 2.01532 0.00004 0.00009 -0.00006 0.00003 2.01535 A7 1.89965 0.00001 0.00000 0.00011 0.00011 1.89976 A8 1.86284 0.00001 0.00001 0.00033 0.00034 1.86317 A9 1.86095 -0.00002 0.00001 -0.00033 -0.00033 1.86062 A10 1.96551 -0.00000 -0.00000 0.00009 0.00009 1.96561 A11 1.96595 -0.00000 0.00000 -0.00018 -0.00018 1.96577 A12 1.90316 0.00000 -0.00002 -0.00001 -0.00003 1.90313 A13 2.03441 -0.00004 0.00006 -0.00009 -0.00003 2.03437 A14 1.89998 -0.00002 -0.00003 -0.00023 -0.00026 1.89972 A15 1.90165 0.00003 0.00003 0.00026 0.00029 1.90194 A16 1.87633 0.00002 -0.00015 -0.00001 -0.00016 1.87617 A17 1.87691 0.00000 0.00018 0.00005 0.00022 1.87713 A18 1.86787 -0.00000 -0.00010 0.00003 -0.00006 1.86780 A19 1.98277 0.00001 -0.00016 -0.00018 -0.00033 1.98244 A20 1.98394 -0.00001 0.00003 -0.00013 -0.00010 1.98385 A21 1.93513 -0.00001 0.00012 -0.00026 -0.00014 1.93499 A22 1.92136 0.00000 0.00006 0.00007 0.00013 1.92149 A23 1.98422 0.00001 -0.00008 -0.00002 -0.00010 1.98412 A24 1.90851 -0.00002 0.00006 -0.00019 -0.00013 1.90838 A25 1.90107 -0.00001 0.00004 -0.00005 -0.00001 1.90106 A26 1.88575 0.00002 -0.00003 0.00023 0.00020 1.88595 A27 1.85969 -0.00000 -0.00005 -0.00003 -0.00008 1.85960 A28 1.91904 -0.00001 0.00006 -0.00011 -0.00005 1.91899 A29 1.98374 0.00000 -0.00005 -0.00005 -0.00010 1.98364 A30 1.90857 -0.00002 0.00011 -0.00017 -0.00006 1.90851 A31 1.90322 0.00001 0.00001 0.00015 0.00015 1.90337 A32 1.88668 0.00001 -0.00007 0.00008 0.00001 1.88669 A33 1.85950 0.00001 -0.00007 0.00012 0.00005 1.85955 A34 1.91002 -0.00000 0.00008 -0.00007 0.00001 1.91003 A35 1.95481 -0.00000 -0.00014 -0.00010 -0.00025 1.95456 A36 1.94549 -0.00000 0.00010 -0.00002 0.00008 1.94557 A37 1.87570 0.00001 -0.00016 0.00020 0.00005 1.87575 A38 1.85263 -0.00001 0.00015 -0.00008 0.00007 1.85270 A39 1.92101 0.00001 -0.00002 0.00007 0.00005 1.92107 A40 1.91131 0.00001 0.00011 0.00004 0.00015 1.91146 A41 1.96452 -0.00001 -0.00016 -0.00002 -0.00017 1.96434 A42 1.94486 0.00000 0.00010 -0.00008 0.00002 1.94488 A43 1.86347 -0.00000 -0.00015 0.00019 0.00004 1.86351 A44 1.85441 -0.00001 0.00015 -0.00011 0.00004 1.85445 A45 1.92019 0.00000 -0.00005 -0.00002 -0.00007 1.92012 A46 1.92240 -0.00000 0.00006 0.00003 0.00009 1.92249 A47 1.99067 0.00002 -0.00004 0.00010 0.00006 1.99073 A48 1.85405 0.00000 0.00002 0.00003 0.00005 1.85410 A49 1.95318 -0.00002 -0.00007 -0.00006 -0.00013 1.95305 A50 1.85068 0.00001 0.00006 0.00002 0.00008 1.85076 A51 1.88424 -0.00001 -0.00001 -0.00012 -0.00013 1.88411 A52 1.98320 0.00005 0.00019 0.00015 0.00034 1.98353 A53 1.87592 -0.00001 0.00005 0.00006 0.00011 1.87603 A54 1.87349 -0.00003 0.00004 -0.00015 -0.00010 1.87339 A55 1.94173 -0.00002 -0.00008 -0.00002 -0.00010 1.94164 A56 1.89274 -0.00001 -0.00011 -0.00005 -0.00016 1.89257 A57 1.89389 0.00001 -0.00009 -0.00000 -0.00010 1.89379 A58 1.81739 -0.00001 0.00011 -0.00014 -0.00004 1.81736 A59 1.91799 0.00000 0.00003 -0.00001 0.00003 1.91802 A60 1.93864 0.00001 0.00002 0.00010 0.00012 1.93876 A61 1.95617 -0.00000 -0.00010 -0.00007 -0.00017 1.95600 A62 1.95322 0.00000 -0.00007 0.00010 0.00003 1.95325 A63 1.88086 -0.00000 0.00001 0.00001 0.00002 1.88089 A64 1.90158 0.00003 0.00000 0.00007 0.00007 1.90165 D1 1.04640 -0.00000 0.00045 -0.00000 0.00044 1.04684 D2 -3.11107 0.00001 0.00045 0.00036 0.00081 -3.11026 D3 -1.07873 0.00001 0.00044 0.00035 0.00079 -1.07795 D4 -3.13632 -0.00001 0.00042 -0.00008 0.00035 -3.13597 D5 -1.01060 -0.00000 0.00043 0.00029 0.00072 -1.00988 D6 1.02174 -0.00000 0.00042 0.00027 0.00069 1.02243 D7 -1.03491 -0.00001 0.00047 -0.00003 0.00043 -1.03447 D8 1.09081 0.00000 0.00047 0.00033 0.00080 1.09161 D9 3.12315 0.00001 0.00046 0.00032 0.00077 3.12393 D10 -3.12622 0.00002 0.00140 0.00282 0.00422 -3.12200 D11 -1.00133 0.00001 0.00122 0.00255 0.00377 -0.99756 D12 1.02997 0.00002 0.00110 0.00261 0.00371 1.03369 D13 1.09495 -0.00000 0.00139 0.00228 0.00367 1.09862 D14 -3.06335 -0.00001 0.00121 0.00202 0.00322 -3.06012 D15 -1.03205 -0.00000 0.00109 0.00207 0.00317 -1.02888 D16 -1.06628 0.00000 0.00141 0.00237 0.00378 -1.06250 D17 1.05861 -0.00001 0.00123 0.00210 0.00333 1.06194 D18 3.08991 -0.00000 0.00111 0.00216 0.00327 3.09318 D19 1.12472 -0.00002 -0.00042 0.00041 -0.00001 1.12471 D20 -1.10992 -0.00001 -0.00048 0.00105 0.00057 -1.10935 D21 -1.01256 0.00001 -0.00030 0.00078 0.00048 -1.01207 D22 3.03600 0.00002 -0.00036 0.00143 0.00107 3.03706 D23 -3.01854 -0.00000 -0.00020 0.00073 0.00053 -3.01801 D24 1.03001 0.00001 -0.00026 0.00137 0.00111 1.03112 D25 2.93067 0.00000 0.00035 0.00034 0.00070 2.93137 D26 -1.21426 0.00000 0.00040 0.00032 0.00071 -1.21355 D27 0.86151 -0.00001 0.00033 0.00013 0.00045 0.86196 D28 -1.09296 -0.00001 0.00037 -0.00022 0.00016 -1.09281 D29 1.04529 -0.00001 0.00041 -0.00024 0.00017 1.04546 D30 3.12106 -0.00002 0.00034 -0.00043 -0.00009 3.12097 D31 -2.93103 0.00000 -0.00049 -0.00038 -0.00087 -2.93190 D32 1.21318 -0.00000 -0.00051 -0.00045 -0.00096 1.21222 D33 -0.86209 0.00000 -0.00048 -0.00045 -0.00093 -0.86301 D34 1.09323 0.00000 -0.00041 0.00021 -0.00020 1.09303 D35 -1.04575 -0.00000 -0.00043 0.00013 -0.00030 -1.04604 D36 -3.12101 -0.00000 -0.00040 0.00014 -0.00026 -3.12127 D37 1.01564 0.00000 -0.00018 0.00005 -0.00012 1.01552 D38 3.09387 0.00001 -0.00041 0.00020 -0.00021 3.09366 D39 -1.02828 0.00001 -0.00047 0.00020 -0.00027 -1.02855 D40 -1.17090 -0.00000 -0.00015 0.00007 -0.00008 -1.17098 D41 0.90733 0.00001 -0.00038 0.00021 -0.00017 0.90717 D42 3.06836 0.00001 -0.00044 0.00021 -0.00022 3.06814 D43 3.09873 -0.00001 -0.00010 0.00001 -0.00009 3.09864 D44 -1.10623 0.00000 -0.00033 0.00016 -0.00017 -1.10640 D45 1.05480 0.00000 -0.00039 0.00016 -0.00023 1.05457 D46 -1.01720 -0.00001 0.00022 -0.00025 -0.00003 -1.01723 D47 -3.08710 -0.00001 0.00043 -0.00050 -0.00007 -3.08717 D48 1.02934 -0.00002 0.00053 -0.00040 0.00014 1.02948 D49 1.16864 -0.00001 0.00021 -0.00029 -0.00008 1.16856 D50 -0.90126 -0.00001 0.00042 -0.00054 -0.00012 -0.90138 D51 -3.06800 -0.00001 0.00052 -0.00044 0.00009 -3.06791 D52 -3.09958 0.00000 0.00009 -0.00003 0.00007 -3.09951 D53 1.11371 0.00000 0.00031 -0.00028 0.00002 1.11374 D54 -1.05303 0.00000 0.00041 -0.00017 0.00023 -1.05279 D55 -0.95746 0.00000 -0.00000 0.00011 0.00010 -0.95736 D56 3.11265 0.00001 0.00008 0.00008 0.00016 3.11281 D57 1.03934 0.00001 0.00010 0.00016 0.00027 1.03961 D58 -3.08397 0.00000 0.00022 0.00015 0.00037 -3.08360 D59 0.98614 0.00001 0.00030 0.00012 0.00043 0.98657 D60 -1.08717 0.00001 0.00033 0.00020 0.00053 -1.08664 D61 1.14412 -0.00001 0.00024 0.00001 0.00025 1.14436 D62 -1.06896 0.00000 0.00033 -0.00002 0.00031 -1.06865 D63 3.14092 -0.00000 0.00035 0.00006 0.00041 3.14133 D64 0.95982 0.00000 -0.00002 0.00005 0.00003 0.95985 D65 -3.08949 0.00001 -0.00009 0.00017 0.00008 -3.08941 D66 -1.03913 -0.00000 -0.00010 -0.00000 -0.00011 -1.03924 D67 3.09138 0.00000 -0.00023 0.00017 -0.00006 3.09132 D68 -0.95793 0.00001 -0.00030 0.00028 -0.00002 -0.95795 D69 1.09243 -0.00000 -0.00032 0.00011 -0.00020 1.09223 D70 -1.14275 0.00000 -0.00029 0.00018 -0.00010 -1.14285 D71 1.09113 0.00001 -0.00035 0.00030 -0.00006 1.09107 D72 3.14149 -0.00000 -0.00037 0.00013 -0.00025 3.14125 D73 -1.13068 -0.00001 -0.00006 -0.00018 -0.00024 -1.13092 D74 1.02561 -0.00000 -0.00000 -0.00006 -0.00006 1.02555 D75 3.05991 -0.00001 -0.00006 -0.00011 -0.00017 3.05974 D76 2.95552 -0.00001 -0.00004 -0.00026 -0.00030 2.95522 D77 -1.17137 0.00000 0.00002 -0.00014 -0.00012 -1.17150 D78 0.86293 -0.00001 -0.00004 -0.00019 -0.00023 0.86270 D79 0.92538 0.00000 -0.00007 -0.00018 -0.00024 0.92514 D80 3.08167 0.00001 -0.00001 -0.00005 -0.00006 3.08161 D81 -1.16721 0.00000 -0.00007 -0.00010 -0.00017 -1.16738 D82 -2.92979 0.00002 -0.00007 0.00140 0.00133 -2.92847 D83 -0.83157 0.00001 -0.00010 0.00123 0.00112 -0.83045 D84 1.24810 0.00001 -0.00006 0.00131 0.00124 1.24935 D85 1.23342 0.00000 -0.00021 0.00122 0.00101 1.23443 D86 -2.95155 -0.00001 -0.00025 0.00105 0.00081 -2.95074 D87 -0.87187 -0.00000 -0.00020 0.00113 0.00093 -0.87094 D88 -0.84815 0.00001 0.00002 0.00127 0.00129 -0.84686 D89 1.25007 -0.00000 -0.00001 0.00110 0.00109 1.25116 D90 -2.95344 0.00000 0.00003 0.00118 0.00121 -2.95223 D91 -3.00780 0.00003 0.00171 0.00425 0.00596 -3.00184 D92 1.20307 0.00004 0.00165 0.00438 0.00604 1.20911 D93 -0.91232 0.00005 0.00176 0.00434 0.00610 -0.90622 Item Value Threshold Converged? Maximum Force 0.000094 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.013130 0.010000 NO RMS Displacement 0.002386 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851952 0.000000 3 O 1.488512 2.614384 0.000000 4 O 1.481524 2.627612 2.510826 0.000000 5 O 1.488292 2.614883 2.507524 2.511259 0.000000 6 C 2.752377 1.523922 3.033089 3.942820 3.026385 7 N 4.155832 2.561331 4.414234 5.180252 4.424028 8 C 4.758746 3.099591 4.786932 5.592431 5.393890 9 C 4.773876 3.093600 5.398078 5.596395 4.833532 10 C 6.254129 4.555469 6.274926 7.084155 6.778083 11 C 6.264234 4.549305 6.772278 7.085944 6.317725 12 N 6.759570 4.947743 7.086319 7.478178 7.116758 13 C 8.256523 6.449777 8.547109 8.976227 8.569380 14 C 9.054587 7.236729 9.246075 9.651291 9.567031 15 O 10.369249 8.540984 10.601467 10.971883 10.799605 16 H 2.408044 1.095287 3.529024 2.807823 2.829252 17 H 2.406039 1.095366 2.819874 2.811282 3.528245 18 H 2.881775 2.144140 2.592311 4.181786 3.320627 19 H 2.902939 2.145695 3.361905 4.192734 2.605161 20 H 4.640825 2.915648 4.814606 5.194324 5.464452 21 H 4.696773 3.321728 4.385407 5.607218 5.454746 22 H 4.656619 2.908207 5.459264 5.198212 4.873156 23 H 4.723423 3.312016 5.483934 5.614200 4.446375 24 H 6.888951 5.212668 6.811540 7.602085 7.575701 25 H 6.664489 5.088447 6.568789 7.659109 7.044011 26 H 6.915789 5.213448 7.584534 7.615910 6.882753 27 H 6.671979 5.081159 7.043864 7.658863 6.599706 28 H 6.615209 4.764365 7.051725 7.141597 7.088388 29 H 8.568799 6.835562 8.753026 9.433649 8.787415 30 H 8.661825 6.847942 9.113248 9.316347 8.867951 31 H 8.807564 6.979788 9.077261 9.245019 9.419050 32 H 9.040989 7.286221 9.054811 9.695000 9.638544 33 H 10.998319 9.178287 11.168970 11.553462 11.517905 6 7 8 9 10 6 C 0.000000 7 N 1.487083 0.000000 8 C 2.455504 1.447574 0.000000 9 C 2.457516 1.448632 2.384929 0.000000 10 C 3.782924 2.436465 1.524618 2.878584 0.000000 11 C 3.781630 2.434035 2.875559 1.523220 2.497021 12 N 4.316689 2.871173 2.487010 2.488380 1.521984 13 C 5.758117 4.282561 3.856834 3.837701 2.537766 14 C 6.704171 5.282289 4.479900 5.015871 3.119062 15 O 7.964006 6.507563 5.827504 6.101826 4.422276 16 H 2.192259 2.895003 3.557858 2.881695 4.857330 17 H 2.192433 2.880341 2.873039 3.522332 4.348694 18 H 1.094344 2.094644 2.668094 3.369366 3.992748 19 H 1.094239 2.095282 3.367138 2.679427 4.512305 20 H 2.848511 2.149041 1.110011 2.700140 2.157360 21 H 2.622350 2.084277 1.094914 3.332741 2.134986 22 H 2.849739 2.149513 2.700208 1.109842 3.317697 23 H 2.625431 2.085335 3.332626 1.094974 3.865576 24 H 4.618456 3.396078 2.182723 3.853116 1.092192 25 H 4.032209 2.705731 2.176688 3.271919 1.092654 26 H 4.626174 3.399750 3.851410 2.189350 3.422144 27 H 4.029155 2.702109 3.268428 2.174685 2.727017 28 H 4.456230 3.161798 2.640497 2.639539 2.061692 29 H 5.924648 4.443561 4.142932 4.162685 2.743260 30 H 6.240798 4.802625 4.591934 4.038589 3.450985 31 H 6.679985 5.349156 4.457815 5.014842 3.346880 32 H 6.683109 5.306917 4.326177 5.339175 2.920605 33 H 8.654573 7.223656 6.406173 6.908256 5.011361 11 12 13 14 15 11 C 0.000000 12 N 1.523518 0.000000 13 C 2.507577 1.502895 0.000000 14 C 3.881301 2.538534 1.529972 0.000000 15 O 4.795248 3.686450 2.321094 1.411548 0.000000 16 H 4.361250 4.912307 6.385271 7.233626 8.468818 17 H 4.821273 4.881503 6.364467 6.932217 8.290517 18 H 4.511271 4.850380 6.233039 7.072872 8.364494 19 H 3.997964 4.855274 6.227811 7.338441 8.512087 20 H 3.315182 2.776029 4.159181 4.569707 5.953086 21 H 3.862389 3.427548 4.659442 5.131810 6.487819 22 H 2.157728 2.777966 4.140971 5.129428 6.239757 23 H 2.134356 3.429295 4.631844 5.933107 6.913254 24 H 3.427173 2.123095 2.730591 2.724622 4.086394 25 H 2.726080 2.106079 2.746896 3.489380 4.613769 26 H 1.093463 2.116168 2.668199 4.041629 4.729083 27 H 1.092286 2.108475 2.721302 4.187186 4.974970 28 H 2.060598 1.028913 2.066533 2.682230 3.874629 29 H 2.774096 2.106728 1.092247 2.178309 2.672930 30 H 2.629373 2.105425 1.093151 2.143282 2.449092 31 H 4.090992 2.708945 2.170452 1.104521 2.093819 32 H 4.334286 2.906215 2.181311 1.098944 2.087575 33 H 5.668129 4.449980 3.185240 1.954828 0.969446 16 17 18 19 20 16 H 0.000000 17 H 1.783905 0.000000 18 H 3.076701 2.521802 0.000000 19 H 2.511614 3.078682 1.759503 0.000000 20 H 3.239585 2.400097 3.190986 3.835414 0.000000 21 H 4.050081 2.982751 2.366899 3.594091 1.767275 22 H 2.419397 3.190737 3.832516 3.205685 2.540539 23 H 2.969723 4.016329 3.602186 2.381685 3.698334 24 H 5.552292 4.796733 4.718189 5.453248 2.465430 25 H 5.467194 5.025222 4.101534 4.605535 3.079816 26 H 4.816255 5.515762 5.459882 4.737318 4.099998 27 H 5.029533 5.438150 4.606466 4.100427 3.977626 28 H 4.610627 4.573675 5.075294 5.082322 2.493389 29 H 6.868161 6.835455 6.293756 6.304061 4.689402 30 H 6.613879 6.848166 6.854738 6.597078 4.794625 31 H 6.905959 6.576055 7.110728 7.386510 4.275151 32 H 7.444982 6.904990 6.883330 7.393236 4.506787 33 H 9.146632 8.835576 8.995727 9.270704 6.465596 21 22 23 24 25 21 H 0.000000 22 H 3.698255 0.000000 23 H 4.154370 1.767153 0.000000 24 H 2.516186 4.101409 4.888118 0.000000 25 H 2.489623 3.980443 4.073284 1.790475 0.000000 26 H 4.886228 2.473448 2.527074 4.218661 3.704917 27 H 4.069394 3.079204 2.487596 3.711084 2.499210 28 H 3.642309 2.493071 3.641245 2.381639 2.935677 29 H 4.806874 4.708567 4.836408 3.042369 2.499586 30 H 5.503392 4.231739 4.687097 3.732134 3.693698 31 H 5.163905 4.889279 5.988240 2.861133 4.004394 32 H 4.761192 5.545059 6.302737 2.261851 3.173881 33 H 6.980946 6.995387 7.770426 4.490464 5.232986 26 27 28 29 30 26 H 0.000000 27 H 1.790620 0.000000 28 H 2.372557 2.935702 0.000000 29 H 3.076090 2.536036 2.948573 0.000000 30 H 2.323292 2.942373 2.418546 1.773683 0.000000 31 H 4.176051 4.646416 2.416967 3.080394 2.558651 32 H 4.727198 4.511522 3.170199 2.476003 3.061536 33 H 5.643970 5.867663 4.551694 3.515528 3.391400 31 32 33 31 H 0.000000 32 H 1.780005 0.000000 33 H 2.410433 2.300466 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.995105 -0.178136 0.208557 2 6 0 -2.168712 -0.122482 0.510076 3 8 0 -4.113030 -1.207929 -0.859754 4 8 0 -4.551355 -0.562537 1.526789 5 8 0 -4.291602 1.212729 -0.230305 6 6 0 -1.468017 0.274549 -0.783652 7 7 0 0.016696 0.346628 -0.740663 8 6 0 0.651552 -0.930052 -0.490627 9 6 0 0.523776 1.360491 0.161271 10 6 0 2.149690 -0.830860 -0.755589 11 6 0 2.014225 1.567779 -0.074934 12 7 0 2.750451 0.250050 0.131628 13 6 0 4.237382 0.409214 -0.018020 14 6 0 5.034154 -0.817269 0.431098 15 8 0 6.368900 -0.360943 0.482946 16 1 0 -2.003838 0.599390 1.317151 17 1 0 -1.878303 -1.119776 0.857776 18 1 0 -1.740199 -0.439830 -1.566701 19 1 0 -1.836886 1.254385 -1.101798 20 1 0 0.492689 -1.312905 0.539086 21 1 0 0.235706 -1.681117 -1.170194 22 1 0 0.355807 1.127131 1.233222 23 1 0 0.013094 2.308970 -0.035098 24 1 0 2.667631 -1.765605 -0.530043 25 1 0 2.354571 -0.527658 -1.785145 26 1 0 2.453158 2.287050 0.621950 27 1 0 2.216611 1.872980 -1.104003 28 1 0 2.557965 -0.034152 1.101597 29 1 0 4.438046 0.650226 -1.064275 30 1 0 4.537452 1.260975 0.597968 31 1 0 4.673757 -1.158988 1.417662 32 1 0 4.912238 -1.648858 -0.276910 33 1 0 6.954563 -1.117573 0.638946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8122674 0.1600283 0.1566685 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0627812593 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RB+HF-LYP) = -1124.11109564 A.U. after 8 cycles Convg = 0.3985D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000096204 RMS 0.000018837 Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.09D-01 RLast= 1.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00240 0.00265 0.00341 0.00456 Eigenvalues --- 0.00477 0.00530 0.00616 0.01069 0.01410 Eigenvalues --- 0.02281 0.02753 0.03471 0.03792 0.03835 Eigenvalues --- 0.04008 0.04411 0.04631 0.04690 0.04747 Eigenvalues --- 0.04854 0.05110 0.05167 0.05314 0.05613 Eigenvalues --- 0.05738 0.05850 0.05871 0.06147 0.07037 Eigenvalues --- 0.07643 0.07695 0.07800 0.08348 0.08521 Eigenvalues --- 0.08735 0.09046 0.09374 0.10002 0.10666 Eigenvalues --- 0.10810 0.10847 0.11524 0.12209 0.12483 Eigenvalues --- 0.13284 0.13353 0.13949 0.15600 0.16090 Eigenvalues --- 0.16677 0.18675 0.20212 0.22011 0.22041 Eigenvalues --- 0.22416 0.24191 0.24475 0.25041 0.25122 Eigenvalues --- 0.26376 0.27359 0.27617 0.28236 0.30910 Eigenvalues --- 0.31415 0.32488 0.33705 0.34120 0.34235 Eigenvalues --- 0.34250 0.34293 0.34310 0.34328 0.34366 Eigenvalues --- 0.34408 0.34429 0.34442 0.34460 0.34621 Eigenvalues --- 0.34664 0.34720 0.34825 0.34882 0.35229 Eigenvalues --- 0.37925 0.41909 0.43819 0.46961 0.51372 Eigenvalues --- 0.52975 0.53352 0.569381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.293 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.86861 -0.70719 -0.24664 0.06288 0.01191 DIIS coeff's: 0.01281 -0.00238 Cosine: 0.968 > 0.500 Length: 1.095 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00367175 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49968 -0.00003 0.00001 -0.00013 -0.00012 3.49956 R2 2.81288 -0.00006 0.00001 0.00004 0.00005 2.81293 R3 2.79968 -0.00008 -0.00006 0.00001 -0.00005 2.79963 R4 2.81246 -0.00010 -0.00012 -0.00002 -0.00014 2.81233 R5 2.87979 -0.00001 0.00009 -0.00002 0.00008 2.87987 R6 2.06979 -0.00001 0.00002 -0.00005 -0.00003 2.06977 R7 2.06994 0.00001 -0.00004 0.00006 0.00002 2.06996 R8 2.81018 0.00004 -0.00001 0.00005 0.00004 2.81022 R9 2.06801 0.00000 0.00006 -0.00003 0.00003 2.06804 R10 2.06781 -0.00000 -0.00004 0.00001 -0.00003 2.06779 R11 2.73552 -0.00002 0.00039 -0.00008 0.00031 2.73583 R12 2.73752 -0.00002 0.00033 -0.00008 0.00026 2.73778 R13 2.88111 0.00004 -0.00009 0.00005 -0.00004 2.88107 R14 2.09762 0.00000 -0.00012 0.00001 -0.00011 2.09751 R15 2.06909 -0.00002 -0.00002 -0.00003 -0.00005 2.06904 R16 2.87847 0.00004 -0.00001 0.00008 0.00007 2.87854 R17 2.09730 -0.00001 -0.00009 -0.00003 -0.00012 2.09718 R18 2.06920 -0.00001 0.00000 -0.00002 -0.00001 2.06919 R19 2.87613 0.00003 -0.00015 0.00003 -0.00012 2.87601 R20 2.06394 -0.00001 0.00003 -0.00001 0.00002 2.06396 R21 2.06482 -0.00001 -0.00004 0.00002 -0.00003 2.06479 R22 2.87903 0.00005 -0.00022 0.00005 -0.00018 2.87885 R23 2.06635 -0.00001 0.00004 -0.00005 -0.00000 2.06634 R24 2.06412 -0.00000 -0.00003 0.00003 -0.00000 2.06412 R25 2.84006 0.00004 0.00021 0.00001 0.00022 2.84028 R26 1.94436 -0.00003 -0.00005 -0.00001 -0.00005 1.94431 R27 2.89123 -0.00001 -0.00000 0.00003 0.00003 2.89126 R28 2.06405 -0.00000 0.00000 -0.00001 -0.00000 2.06404 R29 2.06576 -0.00001 0.00001 -0.00001 -0.00000 2.06575 R30 2.66744 0.00002 0.00001 0.00008 0.00009 2.66753 R31 2.08724 0.00001 0.00001 0.00002 0.00003 2.08727 R32 2.07670 -0.00000 -0.00005 -0.00003 -0.00008 2.07663 R33 1.83199 -0.00001 -0.00002 0.00000 -0.00002 1.83197 A1 1.78828 -0.00008 -0.00018 -0.00022 -0.00040 1.78788 A2 1.80617 -0.00007 0.00002 -0.00013 -0.00011 1.80606 A3 1.78892 -0.00003 0.00003 0.00010 0.00013 1.78905 A4 2.01457 0.00004 -0.00001 -0.00003 -0.00004 2.01453 A5 2.00327 0.00004 0.00004 0.00006 0.00010 2.00337 A6 2.01535 0.00005 0.00006 0.00016 0.00022 2.01557 A7 1.89976 -0.00001 0.00015 -0.00008 0.00008 1.89984 A8 1.86317 0.00002 0.00036 0.00017 0.00053 1.86371 A9 1.86062 -0.00002 -0.00036 -0.00023 -0.00059 1.86003 A10 1.96561 -0.00000 0.00014 -0.00002 0.00012 1.96573 A11 1.96577 0.00001 -0.00025 0.00012 -0.00013 1.96563 A12 1.90313 -0.00000 -0.00003 0.00002 -0.00001 1.90313 A13 2.03437 0.00000 -0.00012 0.00022 0.00010 2.03447 A14 1.89972 -0.00003 -0.00025 -0.00031 -0.00056 1.89916 A15 1.90194 0.00002 0.00024 0.00023 0.00047 1.90241 A16 1.87617 0.00002 0.00010 -0.00026 -0.00016 1.87600 A17 1.87713 -0.00002 0.00009 0.00005 0.00014 1.87727 A18 1.86780 0.00001 -0.00004 0.00005 0.00001 1.86782 A19 1.98244 0.00001 -0.00028 0.00020 -0.00008 1.98235 A20 1.98385 -0.00001 -0.00005 0.00020 0.00014 1.98399 A21 1.93499 -0.00000 -0.00025 0.00003 -0.00022 1.93477 A22 1.92149 0.00001 0.00004 -0.00016 -0.00012 1.92137 A23 1.98412 0.00001 -0.00012 0.00002 -0.00010 1.98402 A24 1.90838 -0.00001 -0.00004 0.00002 -0.00002 1.90836 A25 1.90106 -0.00001 -0.00003 0.00003 -0.00000 1.90105 A26 1.88595 -0.00000 0.00023 0.00001 0.00024 1.88620 A27 1.85960 0.00001 -0.00008 0.00010 0.00002 1.85963 A28 1.91899 0.00001 -0.00007 -0.00010 -0.00017 1.91882 A29 1.98364 0.00000 -0.00016 -0.00001 -0.00017 1.98348 A30 1.90851 -0.00001 0.00003 -0.00000 0.00002 1.90853 A31 1.90337 0.00000 0.00009 0.00007 0.00016 1.90353 A32 1.88669 -0.00001 0.00007 -0.00007 0.00000 1.88669 A33 1.85955 0.00001 0.00006 0.00011 0.00017 1.85973 A34 1.91003 -0.00001 -0.00012 0.00005 -0.00008 1.90995 A35 1.95456 0.00001 -0.00018 0.00013 -0.00005 1.95451 A36 1.94557 -0.00000 0.00014 -0.00014 -0.00000 1.94556 A37 1.87575 0.00000 0.00005 -0.00002 0.00004 1.87579 A38 1.85270 -0.00000 -0.00004 0.00006 0.00002 1.85272 A39 1.92107 0.00000 0.00015 -0.00007 0.00008 1.92114 A40 1.91146 -0.00001 0.00007 0.00001 0.00007 1.91154 A41 1.96434 0.00001 -0.00000 0.00005 0.00005 1.96439 A42 1.94488 -0.00000 -0.00006 -0.00012 -0.00018 1.94470 A43 1.86351 0.00000 0.00007 0.00002 0.00010 1.86361 A44 1.85445 -0.00000 -0.00006 0.00008 0.00001 1.85447 A45 1.92012 0.00000 -0.00001 -0.00003 -0.00004 1.92007 A46 1.92249 -0.00001 0.00003 0.00001 0.00004 1.92253 A47 1.99073 -0.00000 -0.00007 -0.00007 -0.00014 1.99059 A48 1.85410 0.00001 0.00019 -0.00011 0.00008 1.85418 A49 1.95305 0.00001 -0.00016 0.00016 0.00001 1.95305 A50 1.85076 0.00000 0.00023 -0.00001 0.00022 1.85098 A51 1.88411 -0.00000 -0.00018 -0.00000 -0.00018 1.88393 A52 1.98353 -0.00003 0.00023 -0.00022 0.00001 1.98354 A53 1.87603 -0.00000 0.00004 -0.00007 -0.00003 1.87600 A54 1.87339 -0.00000 -0.00009 0.00001 -0.00008 1.87331 A55 1.94164 0.00002 -0.00007 0.00017 0.00009 1.94173 A56 1.89257 0.00002 -0.00008 0.00002 -0.00006 1.89252 A57 1.89379 -0.00000 -0.00003 0.00009 0.00006 1.89385 A58 1.81736 -0.00001 -0.00014 0.00016 0.00002 1.81738 A59 1.91802 0.00001 0.00002 0.00009 0.00011 1.91812 A60 1.93876 0.00000 0.00012 -0.00005 0.00006 1.93882 A61 1.95600 0.00000 -0.00012 -0.00009 -0.00021 1.95579 A62 1.95325 0.00001 0.00010 -0.00002 0.00008 1.95333 A63 1.88089 -0.00001 0.00002 -0.00008 -0.00006 1.88083 A64 1.90165 0.00002 0.00005 0.00011 0.00015 1.90180 D1 1.04684 0.00000 0.00054 0.00002 0.00057 1.04740 D2 -3.11026 0.00000 0.00101 0.00006 0.00107 -3.10919 D3 -1.07795 0.00000 0.00097 0.00006 0.00103 -1.07692 D4 -3.13597 -0.00001 0.00047 -0.00016 0.00031 -3.13566 D5 -1.00988 -0.00001 0.00093 -0.00012 0.00082 -1.00907 D6 1.02243 -0.00001 0.00090 -0.00012 0.00078 1.02321 D7 -1.03447 0.00000 0.00055 0.00001 0.00056 -1.03391 D8 1.09161 0.00000 0.00101 0.00005 0.00106 1.09268 D9 3.12393 0.00000 0.00098 0.00004 0.00102 3.12495 D10 -3.12200 0.00001 0.00360 0.00223 0.00584 -3.11616 D11 -0.99756 0.00001 0.00344 0.00180 0.00524 -0.99231 D12 1.03369 0.00001 0.00339 0.00182 0.00521 1.03889 D13 1.09862 -0.00000 0.00297 0.00207 0.00505 1.10367 D14 -3.06012 0.00000 0.00281 0.00164 0.00446 -3.05567 D15 -1.02888 0.00000 0.00276 0.00166 0.00442 -1.02446 D16 -1.06250 -0.00001 0.00311 0.00196 0.00507 -1.05744 D17 1.06194 -0.00001 0.00294 0.00153 0.00447 1.06641 D18 3.09318 -0.00001 0.00289 0.00155 0.00444 3.09762 D19 1.12471 -0.00000 0.00014 0.00113 0.00127 1.12597 D20 -1.10935 -0.00000 0.00079 0.00073 0.00152 -1.10783 D21 -1.01207 0.00002 0.00048 0.00158 0.00206 -1.01001 D22 3.03706 0.00002 0.00113 0.00118 0.00232 3.03938 D23 -3.01801 0.00001 0.00043 0.00163 0.00206 -3.01595 D24 1.03112 0.00001 0.00108 0.00123 0.00231 1.03343 D25 2.93137 -0.00001 0.00044 -0.00076 -0.00032 2.93105 D26 -1.21355 -0.00001 0.00035 -0.00083 -0.00048 -1.21403 D27 0.86196 -0.00001 0.00015 -0.00068 -0.00053 0.86143 D28 -1.09281 -0.00001 -0.00009 -0.00029 -0.00038 -1.09319 D29 1.04546 -0.00001 -0.00018 -0.00037 -0.00054 1.04492 D30 3.12097 -0.00001 -0.00038 -0.00022 -0.00059 3.12038 D31 -2.93190 0.00002 -0.00075 0.00074 -0.00001 -2.93191 D32 1.21222 0.00001 -0.00071 0.00074 0.00003 1.21224 D33 -0.86301 0.00001 -0.00070 0.00060 -0.00010 -0.86311 D34 1.09303 0.00001 -0.00010 0.00027 0.00017 1.09320 D35 -1.04604 0.00000 -0.00005 0.00027 0.00021 -1.04583 D36 -3.12127 0.00000 -0.00005 0.00013 0.00008 -3.12119 D37 1.01552 0.00001 0.00025 0.00007 0.00032 1.01584 D38 3.09366 0.00001 0.00013 0.00016 0.00028 3.09394 D39 -1.02855 0.00002 0.00029 0.00005 0.00034 -1.02821 D40 -1.17098 -0.00000 0.00039 0.00014 0.00053 -1.17045 D41 0.90717 0.00000 0.00026 0.00023 0.00049 0.90766 D42 3.06814 0.00001 0.00043 0.00012 0.00055 3.06869 D43 3.09864 -0.00000 0.00037 -0.00000 0.00037 3.09901 D44 -1.10640 0.00000 0.00024 0.00009 0.00033 -1.10607 D45 1.05457 0.00001 0.00041 -0.00002 0.00040 1.05496 D46 -1.01723 -0.00001 -0.00010 0.00003 -0.00007 -1.01731 D47 -3.08717 -0.00001 -0.00023 -0.00004 -0.00027 -3.08744 D48 1.02948 -0.00002 -0.00017 0.00006 -0.00011 1.02937 D49 1.16856 -0.00000 -0.00029 -0.00000 -0.00029 1.16827 D50 -0.90138 -0.00001 -0.00042 -0.00007 -0.00049 -0.90186 D51 -3.06791 -0.00001 -0.00036 0.00003 -0.00033 -3.06824 D52 -3.09951 0.00001 -0.00013 0.00013 0.00000 -3.09951 D53 1.11374 0.00000 -0.00026 0.00006 -0.00020 1.11354 D54 -1.05279 -0.00000 -0.00020 0.00016 -0.00004 -1.05283 D55 -0.95736 0.00001 -0.00024 0.00010 -0.00014 -0.95750 D56 3.11281 0.00000 0.00001 -0.00008 -0.00007 3.11274 D57 1.03961 0.00001 0.00014 0.00003 0.00018 1.03979 D58 -3.08360 -0.00000 0.00002 -0.00007 -0.00005 -3.08365 D59 0.98657 -0.00001 0.00027 -0.00025 0.00001 0.98658 D60 -1.08664 -0.00000 0.00040 -0.00014 0.00026 -1.08637 D61 1.14436 -0.00000 -0.00016 -0.00001 -0.00017 1.14419 D62 -1.06865 -0.00001 0.00009 -0.00019 -0.00011 -1.06876 D63 3.14133 -0.00000 0.00022 -0.00008 0.00014 3.14147 D64 0.95985 -0.00000 0.00024 -0.00017 0.00006 0.95992 D65 -3.08941 -0.00001 0.00004 -0.00012 -0.00008 -3.08949 D66 -1.03924 -0.00001 -0.00012 -0.00004 -0.00016 -1.03940 D67 3.09132 0.00001 0.00031 -0.00009 0.00022 3.09154 D68 -0.95795 0.00000 0.00012 -0.00004 0.00008 -0.95787 D69 1.09223 0.00000 -0.00004 0.00004 -0.00000 1.09223 D70 -1.14285 0.00001 0.00031 -0.00008 0.00022 -1.14263 D71 1.09107 0.00000 0.00011 -0.00003 0.00008 1.09115 D72 3.14125 0.00000 -0.00005 0.00005 -0.00000 3.14124 D73 -1.13092 -0.00000 -0.00013 0.00092 0.00079 -1.13014 D74 1.02555 -0.00000 -0.00005 0.00094 0.00089 1.02644 D75 3.05974 -0.00000 -0.00011 0.00102 0.00090 3.06065 D76 2.95522 0.00001 0.00002 0.00082 0.00084 2.95606 D77 -1.17150 0.00001 0.00010 0.00084 0.00094 -1.17056 D78 0.86270 0.00001 0.00004 0.00092 0.00096 0.86365 D79 0.92514 -0.00000 -0.00006 0.00074 0.00068 0.92582 D80 3.08161 0.00000 0.00003 0.00076 0.00078 3.08240 D81 -1.16738 0.00000 -0.00004 0.00084 0.00080 -1.16658 D82 -2.92847 0.00001 0.00082 0.00102 0.00184 -2.92663 D83 -0.83045 0.00000 0.00061 0.00105 0.00166 -0.82879 D84 1.24935 0.00000 0.00072 0.00098 0.00170 1.25104 D85 1.23443 0.00002 0.00066 0.00114 0.00180 1.23623 D86 -2.95074 0.00001 0.00045 0.00117 0.00162 -2.94912 D87 -0.87094 0.00001 0.00056 0.00110 0.00166 -0.86928 D88 -0.84686 -0.00001 0.00079 0.00092 0.00170 -0.84515 D89 1.25116 -0.00001 0.00058 0.00095 0.00153 1.25269 D90 -2.95223 -0.00001 0.00069 0.00088 0.00157 -2.95066 D91 -3.00184 0.00003 0.00533 0.00363 0.00896 -2.99288 D92 1.20911 0.00003 0.00545 0.00348 0.00892 1.21803 D93 -0.90622 0.00003 0.00544 0.00365 0.00909 -0.89713 Item Value Threshold Converged? Maximum Force 0.000096 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.020014 0.010000 NO RMS Displacement 0.003671 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851890 0.000000 3 O 1.488538 2.613941 0.000000 4 O 1.481499 2.627425 2.510794 0.000000 5 O 1.488219 2.614912 2.507562 2.511347 0.000000 6 C 2.752429 1.523963 3.033014 3.942755 3.026230 7 N 4.155847 2.561465 4.411758 5.180171 4.426090 8 C 4.756508 3.100412 4.779719 5.591057 5.393843 9 C 4.776232 3.093186 5.397745 5.597621 4.840468 10 C 6.252296 4.556131 6.267737 7.083037 6.779054 11 C 6.266097 4.549080 6.770704 7.086976 6.324456 12 N 6.759583 4.948007 7.081213 7.478159 7.121262 13 C 8.256662 6.450145 8.541831 8.976368 8.574272 14 C 9.053606 7.237411 9.238306 9.650895 9.570757 15 O 10.368559 8.541284 10.594410 10.971304 10.804063 16 H 2.408409 1.095273 3.528933 2.807727 2.830283 17 H 2.405512 1.095377 2.818354 2.810904 3.527952 18 H 2.878602 2.143773 2.589183 4.179578 3.315720 19 H 2.906225 2.146066 3.366575 4.194857 2.608246 20 H 4.638592 2.916752 4.806457 5.192987 5.465237 21 H 4.692407 3.322481 4.375799 5.604434 5.451116 22 H 4.659107 2.907661 5.458010 5.199578 4.881310 23 H 4.727596 3.311192 5.487005 5.616426 4.455566 24 H 6.886191 5.213623 6.802297 7.600435 7.575756 25 H 6.662529 5.088805 6.562432 7.657844 7.044014 26 H 6.918778 5.213193 7.583979 7.617757 6.891696 27 H 6.673452 5.080684 7.042761 7.659554 6.605144 28 H 6.615599 4.765023 7.046290 7.141959 7.093933 29 H 8.568663 6.835733 8.748263 9.433548 8.791190 30 H 8.663100 6.848136 9.109370 9.317110 8.874975 31 H 8.805630 6.979663 9.067704 9.243752 9.422531 32 H 9.040178 7.288333 9.046966 9.695388 9.641302 33 H 10.997752 9.179646 11.160596 11.554199 11.522146 6 7 8 9 10 6 C 0.000000 7 N 1.487105 0.000000 8 C 2.455590 1.447737 0.000000 9 C 2.457765 1.448769 2.384999 0.000000 10 C 3.782891 2.436478 1.524597 2.878658 0.000000 11 C 3.781749 2.434031 2.875476 1.523258 2.496926 12 N 4.316726 2.871164 2.486869 2.488401 1.521920 13 C 5.758204 4.282601 3.856764 3.837833 2.537698 14 C 6.704089 5.282166 4.479525 5.016098 3.118561 15 O 7.964069 6.507636 5.827412 6.101773 4.422404 16 H 2.192370 2.897343 3.562596 2.883680 4.862122 17 H 2.192384 2.878321 2.871632 3.517862 4.346772 18 H 1.094360 2.094555 2.667082 3.369616 3.991937 19 H 1.094225 2.095392 3.367211 2.680821 4.512170 20 H 2.848693 2.149069 1.109952 2.699790 2.157296 21 H 2.622175 2.084385 1.094890 3.332819 2.135131 22 H 2.849861 2.149470 2.699940 1.109778 3.317608 23 H 2.625785 2.085463 3.332749 1.094967 3.865626 24 H 4.618442 3.396126 2.182675 3.853214 1.092201 25 H 4.031922 2.705524 2.176657 3.271874 1.092639 26 H 4.626421 3.399818 3.851389 2.189415 3.422097 27 H 4.028965 2.701840 3.268257 2.174592 2.726835 28 H 4.456621 3.162089 2.640478 2.639811 2.061672 29 H 5.924528 4.443436 4.143082 4.162461 2.743555 30 H 6.241138 4.802883 4.591847 4.038908 3.450923 31 H 6.679036 5.348201 4.456011 5.014773 3.344952 32 H 6.683864 5.307580 4.327039 5.340120 2.921113 33 H 8.654271 7.223176 6.405495 6.908856 5.010024 11 12 13 14 15 11 C 0.000000 12 N 1.523424 0.000000 13 C 2.507602 1.503012 0.000000 14 C 3.881402 2.538657 1.529989 0.000000 15 O 4.795191 3.686437 2.321166 1.411595 0.000000 16 H 4.363906 4.916893 6.389906 7.239507 8.473825 17 H 4.816933 4.877651 6.360809 6.928967 8.286683 18 H 4.511409 4.849836 6.232622 7.071733 8.363943 19 H 3.998838 4.855810 6.228279 7.338722 8.512557 20 H 3.314684 2.775593 4.158883 4.569431 5.952584 21 H 3.862446 3.427525 4.659509 5.131330 6.487975 22 H 2.157833 2.777980 4.141189 5.129909 6.239548 23 H 2.134384 3.429277 4.631914 5.933297 6.913179 24 H 3.427095 2.123074 2.730507 2.723968 4.086465 25 H 2.725933 2.106030 2.746838 3.488705 4.614294 26 H 1.093462 2.116159 2.668248 4.042056 4.728855 27 H 1.092285 2.108404 2.721352 4.187072 4.975295 28 H 2.060656 1.028885 2.066488 2.682472 3.874010 29 H 2.773655 2.106806 1.092245 2.178389 2.673954 30 H 2.629765 2.105467 1.093150 2.143255 2.448367 31 H 4.091098 2.708505 2.170556 1.104534 2.093727 32 H 4.334704 2.907133 2.181339 1.098903 2.087637 33 H 5.668281 4.450196 3.184800 1.954962 0.969436 16 17 18 19 20 16 H 0.000000 17 H 1.783899 0.000000 18 H 3.076361 2.522879 0.000000 19 H 2.510576 3.078969 1.759512 0.000000 20 H 3.245796 2.397758 3.189731 3.835983 0.000000 21 H 4.054008 2.983403 2.365450 3.593437 1.767223 22 H 2.422847 3.184660 3.832082 3.207512 2.539821 23 H 2.969049 4.012138 3.603134 2.383492 3.698056 24 H 5.557977 4.795290 4.717035 5.453116 2.465508 25 H 5.470752 5.023872 4.100973 4.604705 3.079748 26 H 4.818819 5.510780 5.460132 4.738636 4.099563 27 H 5.031067 5.434536 4.606730 4.100479 3.977122 28 H 4.616442 4.569376 5.074726 5.083567 2.493041 29 H 6.871833 6.832431 6.293561 6.303845 4.689357 30 H 6.618127 6.843630 6.854696 6.598214 4.794026 31 H 6.911885 6.571285 7.108187 7.386424 4.273419 32 H 7.452228 6.904225 6.882914 7.393812 4.508297 33 H 9.153811 8.833193 8.993854 9.270622 6.465932 21 22 23 24 25 21 H 0.000000 22 H 3.697850 0.000000 23 H 4.154544 1.767211 0.000000 24 H 2.516203 4.101356 4.888191 0.000000 25 H 2.489942 3.980264 4.073200 1.790519 0.000000 26 H 4.886299 2.473805 2.527069 4.218646 3.704770 27 H 4.069455 3.079184 2.487493 3.710936 2.498953 28 H 3.642250 2.493380 3.641482 2.381568 2.935645 29 H 4.807378 4.708439 4.835977 3.042899 2.499900 30 H 5.503446 4.232010 4.687488 3.731856 3.693881 31 H 5.161619 4.889573 5.988374 2.858454 4.002516 32 H 4.761902 5.546515 6.303423 2.262733 3.173454 33 H 6.979633 6.997145 7.770897 4.489026 5.230399 26 27 28 29 30 26 H 0.000000 27 H 1.790591 0.000000 28 H 2.372721 2.935729 0.000000 29 H 3.075424 2.535557 2.948542 0.000000 30 H 2.323690 2.943106 2.418115 1.773719 0.000000 31 H 4.177106 4.646264 2.416741 3.080415 2.559324 32 H 4.727793 4.511239 3.171757 2.475603 3.061409 33 H 5.645122 5.866639 4.553163 3.513515 3.391977 31 32 33 31 H 0.000000 32 H 1.779948 0.000000 33 H 2.413678 2.297776 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.994935 -0.180269 0.207657 2 6 0 -2.169295 -0.116325 0.511702 3 8 0 -4.106572 -1.214260 -0.857306 4 8 0 -4.551448 -0.562714 1.526318 5 8 0 -4.296462 1.207782 -0.236403 6 6 0 -1.468173 0.279852 -0.782105 7 7 0 0.016628 0.350632 -0.739218 8 6 0 0.650397 -0.927050 -0.490606 9 6 0 0.524919 1.362911 0.164033 10 6 0 2.148489 -0.828905 -0.756094 11 6 0 2.015545 1.568919 -0.072423 12 7 0 2.750500 0.250294 0.132249 13 6 0 4.237644 0.408158 -0.017844 14 6 0 5.033335 -0.820099 0.428392 15 8 0 6.368330 -0.364665 0.482892 16 1 0 -2.008030 0.608032 1.317261 17 1 0 -1.875885 -1.111776 0.862186 18 1 0 -1.740850 -0.435087 -1.564494 19 1 0 -1.836299 1.259646 -1.101189 20 1 0 0.491642 -1.310530 0.538828 21 1 0 0.233391 -1.677079 -1.170565 22 1 0 0.356927 1.128127 1.235603 23 1 0 0.015177 2.312160 -0.031009 24 1 0 2.665627 -1.764434 -0.531913 25 1 0 2.353195 -0.524560 -1.785331 26 1 0 2.455473 2.287018 0.625041 27 1 0 2.217727 1.875113 -1.101235 28 1 0 2.558333 -0.035008 1.101928 29 1 0 4.437998 0.651169 -1.063695 30 1 0 4.538884 1.258282 0.599830 31 1 0 4.672004 -1.164540 1.413681 32 1 0 4.911588 -1.649565 -0.282067 33 1 0 6.954225 -1.123058 0.629086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8113229 0.1600531 0.1566734 265 basis functions, 516 primitive gaussians, 265 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0689937974 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) 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) = -1124.11109620 A.U. after 9 cycles Convg = 0.4817D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000088520 RMS 0.000016680 Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00242 0.00266 0.00342 0.00456 Eigenvalues --- 0.00473 0.00531 0.00620 0.00901 0.01447 Eigenvalues --- 0.02289 0.02765 0.03475 0.03790 0.03850 Eigenvalues --- 0.04010 0.04415 0.04577 0.04641 0.04745 Eigenvalues --- 0.04836 0.05112 0.05164 0.05309 0.05612 Eigenvalues --- 0.05779 0.05850 0.05876 0.06174 0.07049 Eigenvalues --- 0.07631 0.07705 0.07806 0.08326 0.08504 Eigenvalues --- 0.08735 0.09085 0.09384 0.10007 0.10663 Eigenvalues --- 0.10826 0.10855 0.11511 0.12210 0.12517 Eigenvalues --- 0.13150 0.13350 0.13914 0.15596 0.16072 Eigenvalues --- 0.16704 0.18636 0.20236 0.22022 0.22200 Eigenvalues --- 0.22898 0.23986 0.24521 0.25038 0.25100 Eigenvalues --- 0.26379 0.27361 0.27589 0.28170 0.30084 Eigenvalues --- 0.31273 0.32792 0.33743 0.33975 0.34221 Eigenvalues --- 0.34245 0.34276 0.34306 0.34322 0.34366 Eigenvalues --- 0.34392 0.34413 0.34443 0.34502 0.34589 Eigenvalues --- 0.34653 0.34675 0.34737 0.34895 0.35183 Eigenvalues --- 0.40997 0.41987 0.43717 0.49083 0.51383 Eigenvalues --- 0.52973 0.53323 0.553061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.127 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53078 -0.49258 -0.30070 0.21060 0.07861 DIIS coeff's: -0.02997 0.00166 0.00286 -0.00127 Cosine: 0.868 > 0.500 Length: 1.458 GDIIS step was calculated using 9 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00186140 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.49956 0.00001 -0.00005 0.00007 0.00002 3.49958 R2 2.81293 -0.00003 -0.00003 0.00002 -0.00001 2.81292 R3 2.79963 -0.00005 -0.00009 0.00001 -0.00008 2.79955 R4 2.81233 -0.00006 -0.00013 -0.00002 -0.00015 2.81218 R5 2.87987 -0.00003 -0.00001 -0.00010 -0.00011 2.87977 R6 2.06977 -0.00000 -0.00001 0.00000 -0.00001 2.06975 R7 2.06996 0.00001 0.00003 -0.00000 0.00003 2.06999 R8 2.81022 0.00001 0.00008 -0.00002 0.00006 2.81028 R9 2.06804 -0.00000 0.00000 -0.00000 0.00000 2.06804 R10 2.06779 -0.00000 -0.00001 0.00000 -0.00001 2.06777 R11 2.73583 -0.00009 0.00002 -0.00018 -0.00016 2.73567 R12 2.73778 -0.00009 -0.00002 -0.00011 -0.00013 2.73764 R13 2.88107 0.00004 0.00009 0.00004 0.00013 2.88120 R14 2.09751 0.00003 -0.00003 0.00008 0.00006 2.09756 R15 2.06904 -0.00001 -0.00006 0.00001 -0.00005 2.06899 R16 2.87854 0.00004 0.00009 0.00004 0.00013 2.87867 R17 2.09718 0.00002 -0.00006 0.00006 -0.00000 2.09718 R18 2.06919 -0.00001 -0.00005 0.00003 -0.00002 2.06917 R19 2.87601 0.00005 0.00009 0.00010 0.00019 2.87620 R20 2.06396 -0.00001 -0.00002 -0.00001 -0.00002 2.06394 R21 2.06479 -0.00000 -0.00003 0.00002 -0.00001 2.06478 R22 2.87885 0.00006 0.00012 0.00011 0.00023 2.87908 R23 2.06634 -0.00001 -0.00003 0.00001 -0.00003 2.06632 R24 2.06412 -0.00000 -0.00001 -0.00001 -0.00002 2.06410 R25 2.84028 -0.00001 0.00018 -0.00009 0.00009 2.84037 R26 1.94431 -0.00001 -0.00006 0.00003 -0.00003 1.94428 R27 2.89126 -0.00002 -0.00003 -0.00000 -0.00003 2.89123 R28 2.06404 -0.00000 -0.00001 -0.00001 -0.00002 2.06403 R29 2.06575 -0.00000 -0.00002 0.00001 -0.00001 2.06575 R30 2.66753 -0.00000 0.00005 -0.00004 0.00001 2.66754 R31 2.08727 0.00001 0.00002 0.00001 0.00004 2.08730 R32 2.07663 0.00000 -0.00002 -0.00001 -0.00002 2.07660 R33 1.83197 -0.00001 -0.00002 -0.00001 -0.00003 1.83194 A1 1.78788 0.00001 -0.00012 0.00003 -0.00009 1.78779 A2 1.80606 -0.00001 -0.00004 0.00001 -0.00003 1.80603 A3 1.78905 0.00002 0.00016 -0.00001 0.00016 1.78920 A4 2.01453 -0.00000 -0.00005 0.00003 -0.00003 2.01450 A5 2.00337 -0.00001 0.00001 -0.00005 -0.00004 2.00334 A6 2.01557 -0.00001 0.00004 -0.00000 0.00003 2.01560 A7 1.89984 -0.00002 0.00002 -0.00008 -0.00006 1.89978 A8 1.86371 0.00001 0.00027 0.00002 0.00030 1.86400 A9 1.86003 -0.00000 -0.00030 0.00005 -0.00026 1.85977 A10 1.96573 0.00000 0.00005 0.00001 0.00006 1.96579 A11 1.96563 0.00001 -0.00005 -0.00002 -0.00007 1.96557 A12 1.90313 -0.00000 0.00002 0.00001 0.00003 1.90316 A13 2.03447 -0.00002 0.00001 -0.00016 -0.00015 2.03433 A14 1.89916 -0.00001 -0.00028 0.00004 -0.00024 1.89891 A15 1.90241 0.00001 0.00025 0.00004 0.00029 1.90270 A16 1.87600 0.00002 -0.00003 0.00009 0.00006 1.87607 A17 1.87727 -0.00001 -0.00004 -0.00004 -0.00008 1.87719 A18 1.86782 0.00000 0.00010 0.00004 0.00014 1.86796 A19 1.98235 0.00000 0.00010 -0.00008 0.00002 1.98237 A20 1.98399 -0.00002 -0.00000 -0.00001 -0.00001 1.98398 A21 1.93477 0.00001 -0.00024 0.00007 -0.00017 1.93460 A22 1.92137 0.00002 -0.00011 -0.00003 -0.00015 1.92123 A23 1.98402 0.00001 0.00004 0.00004 0.00007 1.98409 A24 1.90836 -0.00001 -0.00009 0.00012 0.00004 1.90840 A25 1.90105 -0.00001 -0.00005 -0.00002 -0.00007 1.90098 A26 1.88620 -0.00001 0.00016 -0.00011 0.00005 1.88625 A27 1.85963 0.00001 0.00006 0.00001 0.00007 1.85969 A28 1.91882 0.00002 -0.00019 0.00005 -0.00015 1.91868 A29 1.98348 0.00000 -0.00001 0.00004 0.00003 1.98350 A30 1.90853 -0.00002 -0.00012 0.00010 -0.00001 1.90851 A31 1.90353 -0.00001 0.00011 -0.00008 0.00003 1.90357 A32 1.88669 -0.00001 0.00006 -0.00006 0.00000 1.88669 A33 1.85973 0.00001 0.00016 -0.00006 0.00010 1.85983 A34 1.90995 -0.00002 -0.00009 -0.00000 -0.00010 1.90985 A35 1.95451 0.00002 0.00010 0.00012 0.00023 1.95474 A36 1.94556 -0.00000 -0.00010 -0.00002 -0.00012 1.94544 A37 1.87579 0.00000 0.00016 -0.00013 0.00003 1.87582 A38 1.85272 0.00000 -0.00012 0.00002 -0.00010 1.85263 A39 1.92114 -0.00000 0.00005 0.00000 0.00005 1.92119 A40 1.91154 -0.00002 -0.00006 -0.00007 -0.00014 1.91140 A41 1.96439 0.00002 0.00015 0.00014 0.00029 1.96468 A42 1.94470 0.00000 -0.00015 -0.00001 -0.00015 1.94455 A43 1.86361 0.00001 0.00016 -0.00014 0.00003 1.86363 A44 1.85447 -0.00001 -0.00013 -0.00001 -0.00014 1.85433 A45 1.92007 -0.00000 0.00003 0.00007 0.00010 1.92017 A46 1.92253 -0.00002 -0.00001 -0.00004 -0.00005 1.92247 A47 1.99059 0.00001 -0.00000 -0.00001 -0.00001 1.99058 A48 1.85418 0.00000 0.00001 0.00001 0.00002 1.85420 A49 1.95305 0.00001 0.00004 -0.00002 0.00003 1.95308 A50 1.85098 -0.00000 0.00004 -0.00002 0.00002 1.85099 A51 1.88393 -0.00000 -0.00007 0.00008 0.00001 1.88394 A52 1.98354 -0.00004 -0.00012 -0.00010 -0.00022 1.98332 A53 1.87600 0.00000 -0.00005 -0.00004 -0.00009 1.87591 A54 1.87331 0.00000 -0.00010 -0.00004 -0.00014 1.87316 A55 1.94173 0.00003 0.00011 0.00017 0.00028 1.94201 A56 1.89252 0.00002 0.00006 -0.00002 0.00003 1.89255 A57 1.89385 -0.00000 0.00011 0.00003 0.00014 1.89399 A58 1.81738 -0.00001 -0.00005 0.00009 0.00003 1.81741 A59 1.91812 -0.00000 0.00003 -0.00003 -0.00000 1.91812 A60 1.93882 -0.00000 0.00002 -0.00004 -0.00002 1.93880 A61 1.95579 0.00001 -0.00003 -0.00004 -0.00007 1.95572 A62 1.95333 0.00001 0.00009 0.00002 0.00011 1.95344 A63 1.88083 -0.00000 -0.00004 -0.00001 -0.00005 1.88078 A64 1.90180 -0.00000 0.00011 -0.00008 0.00003 1.90183 D1 1.04740 0.00000 -0.00022 0.00034 0.00012 1.04753 D2 -3.10919 -0.00000 0.00001 0.00033 0.00034 -3.10885 D3 -1.07692 0.00000 0.00001 0.00038 0.00039 -1.07652 D4 -3.13566 0.00000 -0.00034 0.00039 0.00005 -3.13561 D5 -1.00907 -0.00000 -0.00011 0.00038 0.00026 -1.00881 D6 1.02321 0.00000 -0.00011 0.00042 0.00031 1.02352 D7 -1.03391 0.00000 -0.00025 0.00038 0.00014 -1.03378 D8 1.09268 -0.00000 -0.00002 0.00037 0.00035 1.09303 D9 3.12495 -0.00000 -0.00002 0.00042 0.00040 3.12536 D10 -3.11616 -0.00000 0.00184 0.00086 0.00270 -3.11346 D11 -0.99231 0.00000 0.00158 0.00091 0.00248 -0.98983 D12 1.03889 0.00001 0.00168 0.00099 0.00268 1.04157 D13 1.10367 -0.00001 0.00146 0.00088 0.00233 1.10600 D14 -3.05567 0.00000 0.00120 0.00092 0.00212 -3.05355 D15 -1.02446 0.00001 0.00130 0.00101 0.00231 -1.02215 D16 -1.05744 -0.00001 0.00144 0.00086 0.00230 -1.05514 D17 1.06641 -0.00001 0.00118 0.00090 0.00208 1.06849 D18 3.09762 0.00000 0.00128 0.00099 0.00227 3.09989 D19 1.12597 0.00000 0.00100 0.00018 0.00117 1.12714 D20 -1.10783 0.00000 0.00125 0.00016 0.00141 -1.10642 D21 -1.01001 0.00001 0.00138 0.00016 0.00155 -1.00846 D22 3.03938 0.00001 0.00163 0.00015 0.00178 3.04116 D23 -3.01595 0.00000 0.00130 0.00009 0.00139 -3.01456 D24 1.03343 -0.00000 0.00155 0.00008 0.00163 1.03506 D25 2.93105 -0.00000 -0.00047 -0.00000 -0.00047 2.93058 D26 -1.21403 -0.00000 -0.00059 -0.00003 -0.00063 -1.21465 D27 0.86143 0.00000 -0.00055 0.00008 -0.00047 0.86096 D28 -1.09319 -0.00002 -0.00060 -0.00003 -0.00062 -1.09381 D29 1.04492 -0.00001 -0.00072 -0.00006 -0.00078 1.04414 D30 3.12038 -0.00001 -0.00068 0.00006 -0.00062 3.11976 D31 -2.93191 0.00002 0.00053 -0.00001 0.00052 -2.93140 D32 1.21224 0.00001 0.00053 0.00003 0.00056 1.21281 D33 -0.86311 0.00001 0.00042 0.00001 0.00042 -0.86269 D34 1.09320 0.00002 0.00060 0.00005 0.00065 1.09385 D35 -1.04583 0.00001 0.00061 0.00009 0.00070 -1.04513 D36 -3.12119 0.00001 0.00049 0.00007 0.00056 -3.12063 D37 1.01584 0.00000 0.00025 0.00002 0.00027 1.01611 D38 3.09394 0.00001 0.00044 -0.00006 0.00038 3.09432 D39 -1.02821 0.00002 0.00051 0.00002 0.00052 -1.02769 D40 -1.17045 -0.00001 0.00031 0.00002 0.00033 -1.17012 D41 0.90766 -0.00000 0.00051 -0.00007 0.00044 0.90810 D42 3.06869 0.00000 0.00057 0.00001 0.00058 3.06927 D43 3.09901 -0.00000 0.00018 0.00009 0.00026 3.09927 D44 -1.10607 0.00000 0.00037 0.00000 0.00037 -1.10569 D45 1.05496 0.00001 0.00044 0.00008 0.00052 1.05548 D46 -1.01731 -0.00000 -0.00033 0.00003 -0.00030 -1.01760 D47 -3.08744 -0.00001 -0.00059 0.00016 -0.00042 -3.08787 D48 1.02937 -0.00002 -0.00062 -0.00004 -0.00065 1.02872 D49 1.16827 0.00001 -0.00040 0.00006 -0.00034 1.16793 D50 -0.90186 0.00000 -0.00065 0.00019 -0.00047 -0.90233 D51 -3.06824 -0.00001 -0.00068 -0.00001 -0.00069 -3.06893 D52 -3.09951 0.00001 -0.00011 -0.00009 -0.00020 -3.09971 D53 1.11354 0.00000 -0.00037 0.00004 -0.00032 1.11322 D54 -1.05283 -0.00001 -0.00040 -0.00015 -0.00055 -1.05339 D55 -0.95750 0.00001 0.00005 -0.00003 0.00002 -0.95747 D56 3.11274 0.00001 0.00001 0.00003 0.00004 3.11279 D57 1.03979 0.00000 0.00009 -0.00007 0.00002 1.03981 D58 -3.08365 -0.00000 -0.00011 -0.00010 -0.00021 -3.08387 D59 0.98658 -0.00001 -0.00015 -0.00003 -0.00019 0.98639 D60 -1.08637 -0.00001 -0.00007 -0.00014 -0.00021 -1.08658 D61 1.14419 0.00000 -0.00019 -0.00005 -0.00023 1.14396 D62 -1.06876 -0.00000 -0.00023 0.00002 -0.00021 -1.06897 D63 3.14147 -0.00001 -0.00015 -0.00009 -0.00023 3.14124 D64 0.95992 -0.00001 0.00002 -0.00003 -0.00001 0.95990 D65 -3.08949 -0.00001 0.00003 -0.00009 -0.00006 -3.08955 D66 -1.03940 -0.00000 -0.00001 -0.00001 -0.00002 -1.03942 D67 3.09154 -0.00000 0.00026 0.00002 0.00027 3.09181 D68 -0.95787 0.00000 0.00028 -0.00004 0.00023 -0.95764 D69 1.09223 0.00001 0.00023 0.00003 0.00027 1.09249 D70 -1.14263 -0.00000 0.00031 0.00002 0.00033 -1.14230 D71 1.09115 0.00000 0.00032 -0.00004 0.00029 1.09144 D72 3.14124 0.00001 0.00028 0.00004 0.00032 3.14157 D73 -1.13014 -0.00001 0.00038 -0.00003 0.00034 -1.12980 D74 1.02644 -0.00000 0.00040 0.00009 0.00049 1.02693 D75 3.06065 -0.00001 0.00045 0.00008 0.00053 3.06118 D76 2.95606 0.00000 0.00036 0.00004 0.00041 2.95646 D77 -1.17056 0.00001 0.00039 0.00016 0.00055 -1.17000 D78 0.86365 0.00001 0.00044 0.00016 0.00060 0.86425 D79 0.92582 -0.00000 0.00034 0.00003 0.00036 0.92619 D80 3.08240 0.00000 0.00037 0.00015 0.00051 3.08291 D81 -1.16658 0.00000 0.00041 0.00014 0.00056 -1.16602 D82 -2.92663 0.00001 0.00120 0.00111 0.00231 -2.92432 D83 -0.82879 0.00001 0.00115 0.00110 0.00225 -0.82655 D84 1.25104 0.00000 0.00112 0.00105 0.00217 1.25322 D85 1.23623 0.00002 0.00127 0.00111 0.00237 1.23860 D86 -2.94912 0.00002 0.00121 0.00110 0.00231 -2.94681 D87 -0.86928 0.00001 0.00119 0.00105 0.00223 -0.86705 D88 -0.84515 -0.00001 0.00103 0.00098 0.00201 -0.84314 D89 1.25269 -0.00001 0.00098 0.00097 0.00195 1.25464 D90 -2.95066 -0.00001 0.00095 0.00092 0.00188 -2.94879 D91 -2.99288 0.00001 0.00310 0.00111 0.00421 -2.98867 D92 1.21803 0.00001 0.00312 0.00111 0.00423 1.22226 D93 -0.89713 0.00000 0.00314 0.00113 0.00426 -0.89286 Item Value Threshold Converged? Maximum Force 0.000089 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.009248 0.010000 YES RMS Displacement 0.001861 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8519 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4815 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.4882 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.524 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0954 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4871 -DE/DX = 0.0 ! ! R9 R(6,18) 1.0944 -DE/DX = 0.0 ! ! R10 R(6,19) 1.0942 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4477 -DE/DX = -0.0001 ! ! R12 R(7,9) 1.4488 -DE/DX = -0.0001 ! ! R13 R(8,10) 1.5246 -DE/DX = 0.0 ! ! R14 R(8,20) 1.11 -DE/DX = 0.0 ! ! R15 R(8,21) 1.0949 -DE/DX = 0.0 ! ! R16 R(9,11) 1.5233 -DE/DX = 0.0 ! ! R17 R(9,22) 1.1098 -DE/DX = 0.0 ! ! R18 R(9,23) 1.095 -DE/DX = 0.0 ! ! R19 R(10,12) 1.5219 -DE/DX = 0.0 ! ! R20 R(10,24) 1.0922 -DE/DX = 0.0 ! ! R21 R(10,25) 1.0926 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5234 -DE/DX = 0.0001 ! ! R23 R(11,26) 1.0935 -DE/DX = 0.0 ! ! R24 R(11,27) 1.0923 -DE/DX = 0.0 ! ! R25 R(12,13) 1.503 -DE/DX = 0.0 ! ! R26 R(12,28) 1.0289 -DE/DX = 0.0 ! ! R27 R(13,14) 1.53 -DE/DX = 0.0 ! ! R28 R(13,29) 1.0922 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0931 -DE/DX = 0.0 ! ! R30 R(14,15) 1.4116 -DE/DX = 0.0 ! ! R31 R(14,31) 1.1045 -DE/DX = 0.0 ! ! R32 R(14,32) 1.0989 -DE/DX = 0.0 ! ! R33 R(15,33) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.4379 -DE/DX = 0.0 ! ! A2 A(2,1,4) 103.4794 -DE/DX = 0.0 ! ! A3 A(2,1,5) 102.5048 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.4241 -DE/DX = 0.0 ! ! A5 A(3,1,5) 114.7847 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.4835 -DE/DX = 0.0 ! ! A7 A(1,2,6) 108.8526 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.7825 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.5719 -DE/DX = 0.0 ! ! A10 A(6,2,16) 112.6279 -DE/DX = 0.0 ! ! A11 A(6,2,17) 112.6226 -DE/DX = 0.0 ! ! A12 A(16,2,17) 109.0411 -DE/DX = 0.0 ! ! A13 A(2,6,7) 116.5668 -DE/DX = 0.0 ! ! A14 A(2,6,18) 108.8136 -DE/DX = 0.0 ! ! A15 A(2,6,19) 109.0 -DE/DX = 0.0 ! ! A16 A(7,6,18) 107.4871 -DE/DX = 0.0 ! ! A17 A(7,6,19) 107.5595 -DE/DX = 0.0 ! ! A18 A(18,6,19) 107.0179 -DE/DX = 0.0 ! ! A19 A(6,7,8) 113.5804 -DE/DX = 0.0 ! ! A20 A(6,7,9) 113.6742 -DE/DX = 0.0 ! ! A21 A(8,7,9) 110.8543 -DE/DX = 0.0 ! ! A22 A(7,8,10) 110.0865 -DE/DX = 0.0 ! ! A23 A(7,8,20) 113.676 -DE/DX = 0.0 ! ! A24 A(7,8,21) 109.3408 -DE/DX = 0.0 ! ! A25 A(10,8,20) 108.9224 -DE/DX = 0.0 ! ! A26 A(10,8,21) 108.0712 -DE/DX = 0.0 ! ! A27 A(20,8,21) 106.5489 -DE/DX = 0.0 ! ! A28 A(7,9,11) 109.9404 -DE/DX = 0.0 ! ! A29 A(7,9,22) 113.6449 -DE/DX = 0.0 ! ! A30 A(7,9,23) 109.3506 -DE/DX = 0.0 ! ! A31 A(11,9,22) 109.0643 -DE/DX = 0.0 ! ! A32 A(11,9,23) 108.0993 -DE/DX = 0.0 ! ! A33 A(22,9,23) 106.5546 -DE/DX = 0.0 ! ! A34 A(8,10,12) 109.432 -DE/DX = 0.0 ! ! A35 A(8,10,24) 111.9853 -DE/DX = 0.0 ! ! A36 A(8,10,25) 111.4726 -DE/DX = 0.0 ! ! A37 A(12,10,24) 107.4749 -DE/DX = 0.0 ! ! A38 A(12,10,25) 106.1531 -DE/DX = 0.0 ! ! A39 A(24,10,25) 110.0734 -DE/DX = 0.0 ! ! A40 A(9,11,12) 109.523 -DE/DX = 0.0 ! ! A41 A(9,11,26) 112.5512 -DE/DX = 0.0 ! ! A42 A(9,11,27) 111.4234 -DE/DX = 0.0 ! ! A43 A(12,11,26) 106.7768 -DE/DX = 0.0 ! ! A44 A(12,11,27) 106.2532 -DE/DX = 0.0 ! ! A45 A(26,11,27) 110.012 -DE/DX = 0.0 ! ! A46 A(10,12,11) 110.1527 -DE/DX = 0.0 ! ! A47 A(10,12,13) 114.0525 -DE/DX = 0.0 ! ! A48 A(10,12,28) 106.2365 -DE/DX = 0.0 ! ! A49 A(11,12,13) 111.9016 -DE/DX = 0.0 ! ! A50 A(11,12,28) 106.0531 -DE/DX = 0.0 ! ! A51 A(13,12,28) 107.9411 -DE/DX = 0.0 ! ! A52 A(12,13,14) 113.6487 -DE/DX = 0.0 ! ! A53 A(12,13,29) 107.4867 -DE/DX = 0.0 ! ! A54 A(12,13,30) 107.3325 -DE/DX = 0.0 ! ! A55 A(14,13,29) 111.2528 -DE/DX = 0.0 ! ! A56 A(14,13,30) 108.4333 -DE/DX = 0.0 ! ! A57 A(29,13,30) 108.5098 -DE/DX = 0.0 ! ! A58 A(13,14,15) 104.1282 -DE/DX = 0.0 ! ! A59 A(13,14,31) 109.9003 -DE/DX = 0.0 ! ! A60 A(13,14,32) 111.0863 -DE/DX = 0.0 ! ! A61 A(15,14,31) 112.0586 -DE/DX = 0.0 ! ! A62 A(15,14,32) 111.9175 -DE/DX = 0.0 ! ! A63 A(31,14,32) 107.7637 -DE/DX = 0.0 ! ! A64 A(14,15,33) 108.9651 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 60.0119 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) -178.1435 -DE/DX = 0.0 ! ! D3 D(3,1,2,17) -61.7027 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.6599 -DE/DX = 0.0 ! ! D5 D(4,1,2,16) -57.8153 -DE/DX = 0.0 ! ! D6 D(4,1,2,17) 58.6255 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) -59.2389 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) 62.6057 -DE/DX = 0.0 ! ! D9 D(5,1,2,17) 179.0465 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) -178.543 -DE/DX = 0.0 ! ! D11 D(1,2,6,18) -56.8554 -DE/DX = 0.0 ! ! D12 D(1,2,6,19) 59.5241 -DE/DX = 0.0 ! ! D13 D(16,2,6,7) 63.2356 -DE/DX = 0.0 ! ! D14 D(16,2,6,18) -175.0768 -DE/DX = 0.0 ! ! D15 D(16,2,6,19) -58.6973 -DE/DX = 0.0 ! ! D16 D(17,2,6,7) -60.5866 -DE/DX = 0.0 ! ! D17 D(17,2,6,18) 61.1009 -DE/DX = 0.0 ! ! D18 D(17,2,6,19) 177.4805 -DE/DX = 0.0 ! ! D19 D(2,6,7,8) 64.5134 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -63.4739 -DE/DX = 0.0 ! ! D21 D(18,6,7,8) -57.8692 -DE/DX = 0.0 ! ! D22 D(18,6,7,9) 174.1435 -DE/DX = 0.0 ! ! D23 D(19,6,7,8) -172.8013 -DE/DX = 0.0 ! ! D24 D(19,6,7,9) 59.2114 -DE/DX = 0.0 ! ! D25 D(6,7,8,10) 167.9369 -DE/DX = 0.0 ! ! D26 D(6,7,8,20) -69.5587 -DE/DX = 0.0 ! ! D27 D(6,7,8,21) 49.3563 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) -62.635 -DE/DX = 0.0 ! ! D29 D(9,7,8,20) 59.8694 -DE/DX = 0.0 ! ! D30 D(9,7,8,21) 178.7844 -DE/DX = 0.0 ! ! D31 D(6,7,9,11) -167.9862 -DE/DX = 0.0 ! ! D32 D(6,7,9,22) 69.4565 -DE/DX = 0.0 ! ! D33 D(6,7,9,23) -49.4527 -DE/DX = 0.0 ! ! D34 D(8,7,9,11) 62.6356 -DE/DX = 0.0 ! ! D35 D(8,7,9,22) -59.9216 -DE/DX = 0.0 ! ! D36 D(8,7,9,23) -178.8308 -DE/DX = 0.0 ! ! D37 D(7,8,10,12) 58.2032 -DE/DX = 0.0 ! ! D38 D(7,8,10,24) 177.2698 -DE/DX = 0.0 ! ! D39 D(7,8,10,25) -58.9121 -DE/DX = 0.0 ! ! D40 D(20,8,10,12) -67.0617 -DE/DX = 0.0 ! ! D41 D(20,8,10,24) 52.0049 -DE/DX = 0.0 ! ! D42 D(20,8,10,25) 175.8229 -DE/DX = 0.0 ! ! D43 D(21,8,10,12) 177.5604 -DE/DX = 0.0 ! ! D44 D(21,8,10,24) -63.373 -DE/DX = 0.0 ! ! D45 D(21,8,10,25) 60.445 -DE/DX = 0.0 ! ! D46 D(7,9,11,12) -58.2873 -DE/DX = 0.0 ! ! D47 D(7,9,11,26) -176.8974 -DE/DX = 0.0 ! ! D48 D(7,9,11,27) 58.9784 -DE/DX = 0.0 ! ! D49 D(22,9,11,12) 66.937 -DE/DX = 0.0 ! ! D50 D(22,9,11,26) -51.6731 -DE/DX = 0.0 ! ! D51 D(22,9,11,27) -175.7972 -DE/DX = 0.0 ! ! D52 D(23,9,11,12) -177.5887 -DE/DX = 0.0 ! ! D53 D(23,9,11,26) 63.8013 -DE/DX = 0.0 ! ! D54 D(23,9,11,27) -60.3229 -DE/DX = 0.0 ! ! D55 D(8,10,12,11) -54.8605 -DE/DX = 0.0 ! ! D56 D(8,10,12,13) 178.347 -DE/DX = 0.0 ! ! D57 D(8,10,12,28) 59.5753 -DE/DX = 0.0 ! ! D58 D(24,10,12,11) -176.6804 -DE/DX = 0.0 ! ! D59 D(24,10,12,13) 56.5271 -DE/DX = 0.0 ! ! D60 D(24,10,12,28) -62.2446 -DE/DX = 0.0 ! ! D61 D(25,10,12,11) 65.5573 -DE/DX = 0.0 ! ! D62 D(25,10,12,13) -61.2352 -DE/DX = 0.0 ! ! D63 D(25,10,12,28) 179.9931 -DE/DX = 0.0 ! ! D64 D(9,11,12,10) 54.9992 -DE/DX = 0.0 ! ! D65 D(9,11,12,13) -177.0149 -DE/DX = 0.0 ! ! D66 D(9,11,12,28) -59.5531 -DE/DX = 0.0 ! ! D67 D(26,11,12,10) 177.1322 -DE/DX = 0.0 ! ! D68 D(26,11,12,13) -54.8818 -DE/DX = 0.0 ! ! D69 D(26,11,12,28) 62.5799 -DE/DX = 0.0 ! ! D70 D(27,11,12,10) -65.4677 -DE/DX = 0.0 ! ! D71 D(27,11,12,13) 62.5183 -DE/DX = 0.0 ! ! D72 D(27,11,12,28) 179.98 -DE/DX = 0.0 ! ! D73 D(10,12,13,14) -64.752 -DE/DX = 0.0 ! ! D74 D(10,12,13,29) 58.8106 -DE/DX = 0.0 ! ! D75 D(10,12,13,30) 175.3621 -DE/DX = 0.0 ! ! D76 D(11,12,13,14) 169.3695 -DE/DX = 0.0 ! ! D77 D(11,12,13,29) -67.0679 -DE/DX = 0.0 ! ! D78 D(11,12,13,30) 49.4837 -DE/DX = 0.0 ! ! D79 D(28,12,13,14) 53.0457 -DE/DX = 0.0 ! ! D80 D(28,12,13,29) 176.6083 -DE/DX = 0.0 ! ! D81 D(28,12,13,30) -66.8401 -DE/DX = 0.0 ! ! D82 D(12,13,14,15) -167.6837 -DE/DX = 0.0 ! ! D83 D(12,13,14,31) -47.4863 -DE/DX = 0.0 ! ! D84 D(12,13,14,32) 71.6796 -DE/DX = 0.0 ! ! D85 D(29,13,14,15) 70.8306 -DE/DX = 0.0 ! ! D86 D(29,13,14,31) -168.972 -DE/DX = 0.0 ! ! D87 D(29,13,14,32) -49.8061 -DE/DX = 0.0 ! ! D88 D(30,13,14,15) -48.4238 -DE/DX = 0.0 ! ! D89 D(30,13,14,31) 71.7736 -DE/DX = 0.0 ! ! D90 D(30,13,14,32) -169.0605 -DE/DX = 0.0 ! ! D91 D(13,14,15,33) -171.4794 -DE/DX = 0.0 ! ! D92 D(31,14,15,33) 69.7881 -DE/DX = 0.0 ! ! D93 D(32,14,15,33) -51.4017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851890 0.000000 3 O 1.488538 2.613941 0.000000 4 O 1.481499 2.627425 2.510794 0.000000 5 O 1.488219 2.614912 2.507562 2.511347 0.000000 6 C 2.752429 1.523963 3.033014 3.942755 3.026230 7 N 4.155847 2.561465 4.411758 5.180171 4.426090 8 C 4.756508 3.100412 4.779719 5.591057 5.393843 9 C 4.776232 3.093186 5.397745 5.597621 4.840468 10 C 6.252296 4.556131 6.267737 7.083037 6.779054 11 C 6.266097 4.549080 6.770704 7.086976 6.324456 12 N 6.759583 4.948007 7.081213 7.478159 7.121262 13 C 8.256662 6.450145 8.541831 8.976368 8.574272 14 C 9.053606 7.237411 9.238306 9.650895 9.570757 15 O 10.368559 8.541284 10.594410 10.971304 10.804063 16 H 2.408409 1.095273 3.528933 2.807727 2.830283 17 H 2.405512 1.095377 2.818354 2.810904 3.527952 18 H 2.878602 2.143773 2.589183 4.179578 3.315720 19 H 2.906225 2.146066 3.366575 4.194857 2.608246 20 H 4.638592 2.916752 4.806457 5.192987 5.465237 21 H 4.692407 3.322481 4.375799 5.604434 5.451116 22 H 4.659107 2.907661 5.458010 5.199578 4.881310 23 H 4.727596 3.311192 5.487005 5.616426 4.455566 24 H 6.886191 5.213623 6.802297 7.600435 7.575756 25 H 6.662529 5.088805 6.562432 7.657844 7.044014 26 H 6.918778 5.213193 7.583979 7.617757 6.891696 27 H 6.673452 5.080684 7.042761 7.659554 6.605144 28 H 6.615599 4.765023 7.046290 7.141959 7.093933 29 H 8.568663 6.835733 8.748263 9.433548 8.791190 30 H 8.663100 6.848136 9.109370 9.317110 8.874975 31 H 8.805630 6.979663 9.067704 9.243752 9.422531 32 H 9.040178 7.288333 9.046966 9.695388 9.641302 33 H 10.997752 9.179646 11.160596 11.554199 11.522146 6 7 8 9 10 6 C 0.000000 7 N 1.487105 0.000000 8 C 2.455590 1.447737 0.000000 9 C 2.457765 1.448769 2.384999 0.000000 10 C 3.782891 2.436478 1.524597 2.878658 0.000000 11 C 3.781749 2.434031 2.875476 1.523258 2.496926 12 N 4.316726 2.871164 2.486869 2.488401 1.521920 13 C 5.758204 4.282601 3.856764 3.837833 2.537698 14 C 6.704089 5.282166 4.479525 5.016098 3.118561 15 O 7.964069 6.507636 5.827412 6.101773 4.422404 16 H 2.192370 2.897343 3.562596 2.883680 4.862122 17 H 2.192384 2.878321 2.871632 3.517862 4.346772 18 H 1.094360 2.094555 2.667082 3.369616 3.991937 19 H 1.094225 2.095392 3.367211 2.680821 4.512170 20 H 2.848693 2.149069 1.109952 2.699790 2.157296 21 H 2.622175 2.084385 1.094890 3.332819 2.135131 22 H 2.849861 2.149470 2.699940 1.109778 3.317608 23 H 2.625785 2.085463 3.332749 1.094967 3.865626 24 H 4.618442 3.396126 2.182675 3.853214 1.092201 25 H 4.031922 2.705524 2.176657 3.271874 1.092639 26 H 4.626421 3.399818 3.851389 2.189415 3.422097 27 H 4.028965 2.701840 3.268257 2.174592 2.726835 28 H 4.456621 3.162089 2.640478 2.639811 2.061672 29 H 5.924528 4.443436 4.143082 4.162461 2.743555 30 H 6.241138 4.802883 4.591847 4.038908 3.450923 31 H 6.679036 5.348201 4.456011 5.014773 3.344952 32 H 6.683864 5.307580 4.327039 5.340120 2.921113 33 H 8.654271 7.223176 6.405495 6.908856 5.010024 11 12 13 14 15 11 C 0.000000 12 N 1.523424 0.000000 13 C 2.507602 1.503012 0.000000 14 C 3.881402 2.538657 1.529989 0.000000 15 O 4.795191 3.686437 2.321166 1.411595 0.000000 16 H 4.363906 4.916893 6.389906 7.239507 8.473825 17 H 4.816933 4.877651 6.360809 6.928967 8.286683 18 H 4.511409 4.849836 6.232622 7.071733 8.363943 19 H 3.998838 4.855810 6.228279 7.338722 8.512557 20 H 3.314684 2.775593 4.158883 4.569431 5.952584 21 H 3.862446 3.427525 4.659509 5.131330 6.487975 22 H 2.157833 2.777980 4.141189 5.129909 6.239548 23 H 2.134384 3.429277 4.631914 5.933297 6.913179 24 H 3.427095 2.123074 2.730507 2.723968 4.086465 25 H 2.725933 2.106030 2.746838 3.488705 4.614294 26 H 1.093462 2.116159 2.668248 4.042056 4.728855 27 H 1.092285 2.108404 2.721352 4.187072 4.975295 28 H 2.060656 1.028885 2.066488 2.682472 3.874010 29 H 2.773655 2.106806 1.092245 2.178389 2.673954 30 H 2.629765 2.105467 1.093150 2.143255 2.448367 31 H 4.091098 2.708505 2.170556 1.104534 2.093727 32 H 4.334704 2.907133 2.181339 1.098903 2.087637 33 H 5.668281 4.450196 3.184800 1.954962 0.969436 16 17 18 19 20 16 H 0.000000 17 H 1.783899 0.000000 18 H 3.076361 2.522879 0.000000 19 H 2.510576 3.078969 1.759512 0.000000 20 H 3.245796 2.397758 3.189731 3.835983 0.000000 21 H 4.054008 2.983403 2.365450 3.593437 1.767223 22 H 2.422847 3.184660 3.832082 3.207512 2.539821 23 H 2.969049 4.012138 3.603134 2.383492 3.698056 24 H 5.557977 4.795290 4.717035 5.453116 2.465508 25 H 5.470752 5.023872 4.100973 4.604705 3.079748 26 H 4.818819 5.510780 5.460132 4.738636 4.099563 27 H 5.031067 5.434536 4.606730 4.100479 3.977122 28 H 4.616442 4.569376 5.074726 5.083567 2.493041 29 H 6.871833 6.832431 6.293561 6.303845 4.689357 30 H 6.618127 6.843630 6.854696 6.598214 4.794026 31 H 6.911885 6.571285 7.108187 7.386424 4.273419 32 H 7.452228 6.904225 6.882914 7.393812 4.508297 33 H 9.153811 8.833193 8.993854 9.270622 6.465932 21 22 23 24 25 21 H 0.000000 22 H 3.697850 0.000000 23 H 4.154544 1.767211 0.000000 24 H 2.516203 4.101356 4.888191 0.000000 25 H 2.489942 3.980264 4.073200 1.790519 0.000000 26 H 4.886299 2.473805 2.527069 4.218646 3.704770 27 H 4.069455 3.079184 2.487493 3.710936 2.498953 28 H 3.642250 2.493380 3.641482 2.381568 2.935645 29 H 4.807378 4.708439 4.835977 3.042899 2.499900 30 H 5.503446 4.232010 4.687488 3.731856 3.693881 31 H 5.161619 4.889573 5.988374 2.858454 4.002516 32 H 4.761902 5.546515 6.303423 2.262733 3.173454 33 H 6.979633 6.997145 7.770897 4.489026 5.230399 26 27 28 29 30 26 H 0.000000 27 H 1.790591 0.000000 28 H 2.372721 2.935729 0.000000 29 H 3.075424 2.535557 2.948542 0.000000 30 H 2.323690 2.943106 2.418115 1.773719 0.000000 31 H 4.177106 4.646264 2.416741 3.080415 2.559324 32 H 4.727793 4.511239 3.171757 2.475603 3.061409 33 H 5.645122 5.866639 4.553163 3.513515 3.391977 31 32 33 31 H 0.000000 32 H 1.779948 0.000000 33 H 2.413678 2.297776 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.994935 -0.180269 0.207657 2 6 0 -2.169295 -0.116325 0.511702 3 8 0 -4.106572 -1.214260 -0.857306 4 8 0 -4.551448 -0.562714 1.526318 5 8 0 -4.296462 1.207782 -0.236403 6 6 0 -1.468173 0.279852 -0.782105 7 7 0 0.016628 0.350632 -0.739218 8 6 0 0.650397 -0.927050 -0.490606 9 6 0 0.524919 1.362911 0.164033 10 6 0 2.148489 -0.828905 -0.756094 11 6 0 2.015545 1.568919 -0.072423 12 7 0 2.750500 0.250294 0.132249 13 6 0 4.237644 0.408158 -0.017844 14 6 0 5.033335 -0.820099 0.428392 15 8 0 6.368330 -0.364665 0.482892 16 1 0 -2.008030 0.608032 1.317261 17 1 0 -1.875885 -1.111776 0.862186 18 1 0 -1.740850 -0.435087 -1.564494 19 1 0 -1.836299 1.259646 -1.101189 20 1 0 0.491642 -1.310530 0.538828 21 1 0 0.233391 -1.677079 -1.170565 22 1 0 0.356927 1.128127 1.235603 23 1 0 0.015177 2.312160 -0.031009 24 1 0 2.665627 -1.764434 -0.531913 25 1 0 2.353195 -0.524560 -1.785331 26 1 0 2.455473 2.287018 0.625041 27 1 0 2.217727 1.875113 -1.101235 28 1 0 2.558333 -0.035008 1.101928 29 1 0 4.437998 0.651169 -1.063695 30 1 0 4.538884 1.258282 0.599830 31 1 0 4.672004 -1.164540 1.413681 32 1 0 4.911588 -1.649565 -0.282067 33 1 0 6.954225 -1.123058 0.629086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8113229 0.1600531 0.1566734 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.99749 -19.22845 -19.01505 -19.01472 -19.01466 Alpha occ. eigenvalues -- -14.54535 -14.36554 -10.33174 -10.33136 -10.32021 Alpha occ. eigenvalues -- -10.31878 -10.27203 -10.27128 -10.19712 -10.14954 Alpha occ. eigenvalues -- -8.01813 -5.98301 -5.98245 -5.98243 -1.10810 Alpha occ. eigenvalues -- -1.09612 -0.99789 -0.96845 -0.86433 -0.86238 Alpha occ. eigenvalues -- -0.86077 -0.85803 -0.78882 -0.73956 -0.73061 Alpha occ. eigenvalues -- -0.72013 -0.67736 -0.63034 -0.62138 -0.58519 Alpha occ. eigenvalues -- -0.57044 -0.56641 -0.55509 -0.53839 -0.52950 Alpha occ. eigenvalues -- -0.49741 -0.48921 -0.48595 -0.48044 -0.47451 Alpha occ. eigenvalues -- -0.46125 -0.44245 -0.42755 -0.42066 -0.40652 Alpha occ. eigenvalues -- -0.40458 -0.38758 -0.35802 -0.35389 -0.34978 Alpha occ. eigenvalues -- -0.33464 -0.31703 -0.25584 -0.22210 -0.22158 Alpha occ. eigenvalues -- -0.18906 -0.18794 -0.18338 -0.14558 Alpha virt. eigenvalues -- -0.04156 -0.01325 0.00502 0.02675 0.03266 Alpha virt. eigenvalues -- 0.04023 0.05352 0.05832 0.07789 0.08236 Alpha virt. eigenvalues -- 0.08396 0.09112 0.09973 0.10851 0.10892 Alpha virt. eigenvalues -- 0.11701 0.13151 0.14212 0.14654 0.15637 Alpha virt. eigenvalues -- 0.16040 0.18430 0.18647 0.19721 0.20554 Alpha virt. eigenvalues -- 0.20734 0.22833 0.23465 0.23676 0.24366 Alpha virt. eigenvalues -- 0.28463 0.29512 0.32878 0.40919 0.41534 Alpha virt. eigenvalues -- 0.42500 0.43454 0.44600 0.46193 0.48281 Alpha virt. eigenvalues -- 0.49487 0.50890 0.51550 0.51647 0.52016 Alpha virt. eigenvalues -- 0.52925 0.54468 0.56005 0.56940 0.57628 Alpha virt. eigenvalues -- 0.59094 0.62407 0.63862 0.65093 0.66764 Alpha virt. eigenvalues -- 0.69040 0.69609 0.70308 0.70609 0.72056 Alpha virt. eigenvalues -- 0.72482 0.75689 0.76871 0.78055 0.78971 Alpha virt. eigenvalues -- 0.80800 0.81664 0.82146 0.83093 0.83301 Alpha virt. eigenvalues -- 0.84691 0.85338 0.86142 0.86532 0.86776 Alpha virt. eigenvalues -- 0.88156 0.89039 0.89336 0.89846 0.90589 Alpha virt. eigenvalues -- 0.91002 0.93075 0.94101 0.95165 0.95808 Alpha virt. eigenvalues -- 0.95910 0.98803 1.00427 1.03761 1.05766 Alpha virt. eigenvalues -- 1.10338 1.11345 1.13635 1.13814 1.14742 Alpha virt. eigenvalues -- 1.15850 1.17720 1.18476 1.19265 1.22217 Alpha virt. eigenvalues -- 1.23227 1.24309 1.28439 1.28659 1.32092 Alpha virt. eigenvalues -- 1.32301 1.32969 1.34832 1.36674 1.37453 Alpha virt. eigenvalues -- 1.42084 1.45745 1.48556 1.53566 1.57299 Alpha virt. eigenvalues -- 1.57555 1.60639 1.64195 1.66971 1.67048 Alpha virt. eigenvalues -- 1.68775 1.69238 1.70872 1.75835 1.76709 Alpha virt. eigenvalues -- 1.77741 1.78385 1.79761 1.80724 1.82079 Alpha virt. eigenvalues -- 1.85593 1.86254 1.88735 1.90755 1.91081 Alpha virt. eigenvalues -- 1.91515 1.92491 1.93785 1.94198 1.94493 Alpha virt. eigenvalues -- 1.94617 1.96104 1.96534 1.98385 2.00559 Alpha virt. eigenvalues -- 2.00994 2.01186 2.02946 2.04082 2.05552 Alpha virt. eigenvalues -- 2.08295 2.09951 2.12605 2.16686 2.17196 Alpha virt. eigenvalues -- 2.18476 2.20495 2.21672 2.22531 2.26670 Alpha virt. eigenvalues -- 2.28318 2.28934 2.30785 2.32312 2.35849 Alpha virt. eigenvalues -- 2.36971 2.37906 2.41650 2.41962 2.43227 Alpha virt. eigenvalues -- 2.47143 2.48642 2.50285 2.54282 2.55557 Alpha virt. eigenvalues -- 2.61114 2.65643 2.68756 2.72504 2.77607 Alpha virt. eigenvalues -- 2.78470 2.79788 2.82262 2.91456 2.93159 Alpha virt. eigenvalues -- 2.93788 3.68343 3.90214 3.91442 3.96548 Alpha virt. eigenvalues -- 4.00668 4.09850 4.12681 4.14281 4.16461 Alpha virt. eigenvalues -- 4.26993 4.30726 4.36124 4.42499 4.45665 Alpha virt. eigenvalues -- 4.50696 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 1.155451 2 C -0.490977 3 O -0.624472 4 O -0.592829 5 O -0.623158 6 C -0.168764 7 N -0.398471 8 C -0.139621 9 C -0.142034 10 C -0.176684 11 C -0.167965 12 N -0.507568 13 C -0.153588 14 C -0.047077 15 O -0.604048 16 H 0.145317 17 H 0.144194 18 H 0.182884 19 H 0.182308 20 H 0.140078 21 H 0.203377 22 H 0.141423 23 H 0.203178 24 H 0.192665 25 H 0.208717 26 H 0.193261 27 H 0.209602 28 H 0.380083 29 H 0.215243 30 H 0.213600 31 H 0.144788 32 H 0.160567 33 H 0.420518 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.155451 2 C -0.201466 3 O -0.624472 4 O -0.592829 5 O -0.623158 6 C 0.196429 7 N -0.398471 8 C 0.203834 9 C 0.202567 10 C 0.224698 11 C 0.234897 12 N -0.127485 13 C 0.275255 14 C 0.258278 15 O -0.183529 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6619.4028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 29.7016 Y= 0.0873 Z= 0.2027 Tot= 29.7024 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H18N2O4S1\MILO\26-Sep-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\HEPES_166367\\0,1\S,-3.5835359286 ,-1.7858194775,-0.0651528866\C,-1.9706557328,-0.9828289338,0.363005580 3\O,-3.1812443282,-2.7859088094,-1.091664859\O,-4.0424052445,-2.349008 0535,1.2260079564\O,-4.383553916,-0.6442174616,-0.5862195549\C,-1.3875 965101,-0.3481098026,-0.8938306966\N,-0.0669221743,0.3202043584,-0.750 1017635\C,1.006949923,-0.5874006141,-0.4051471208\C,-0.0860023168,1.46 00936143,0.1438898151\C,2.3535670621,0.1084287129,-0.5689740853\C,1.20 78620443,2.2517156348,0.0040176818\N,2.3940214317,1.3473987593,0.31395 11579\C,3.6972043013,2.0944275019,0.2619030234\C,4.8826615922,1.299617 5147,0.8131158008\O,5.9104074038,2.2586371679,0.9420360547\H,-2.181611 4584,-0.2479198344,1.1472442728\H,-1.3291978512,-1.7698860938,0.774009 6017\H,-1.2838218346,-1.1194612831,-1.6631620898\H,-2.0933310959,0.394 579932,-1.2781203006\H,0.9342332269,-0.9926436247,0.625621552\H,0.9851 476501,-1.448492629,-1.0810380825\H,-0.230650249,1.1873562965,1.209863 0539\H,-0.9184245632,2.1185005778,-0.1254166671\H,3.1848278945,-0.5341 647301,-0.2706754413\H,2.5001244702,0.4600374409,-1.5930606153\H,1.262 0439672,3.0931099732,0.7002788195\H,1.3513382086,2.6039918213,-1.01989 73998\H,2.2559981255,1.0177274354,1.2787670564\H,3.8659338769,2.388070 5397,-0.7765111752\H,3.5780990672,2.9993589196,0.8634757614\H,4.613166 4619,0.847328544,1.7840963984\H,5.1644359357,0.4856151349,0.1307727997 \H,6.7389947222,1.8050968795,1.1600961113\\Version=IA64L-G03RevC.02\St ate=1-A\HF=-1124.1110962\RMSD=4.817e-09\RMSF=3.422e-05\Dipole=10.62594 6,4.7796728,0.8958532\PG=C01 [X(C8H18N2O4S1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 14 minutes 33.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 20:00:54 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-30181.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32219. 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 26-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 ------------------------------------------------- ------------ HEPES_166367 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 S,0,-3.5835359286,-1.7858194775,-0.0651528866 C,0,-1.9706557328,-0.9828289338,0.3630055803 O,0,-3.1812443282,-2.7859088094,-1.091664859 O,0,-4.0424052445,-2.3490080535,1.2260079564 O,0,-4.383553916,-0.6442174616,-0.5862195549 C,0,-1.3875965101,-0.3481098026,-0.8938306966 N,0,-0.0669221743,0.3202043584,-0.7501017635 C,0,1.006949923,-0.5874006141,-0.4051471208 C,0,-0.0860023168,1.4600936143,0.1438898151 C,0,2.3535670621,0.1084287129,-0.5689740853 C,0,1.2078620443,2.2517156348,0.0040176818 N,0,2.3940214317,1.3473987593,0.3139511579 C,0,3.6972043013,2.0944275019,0.2619030234 C,0,4.8826615922,1.2996175147,0.8131158008 O,0,5.9104074038,2.2586371679,0.9420360547 H,0,-2.1816114584,-0.2479198344,1.1472442728 H,0,-1.3291978512,-1.7698860938,0.7740096017 H,0,-1.2838218346,-1.1194612831,-1.6631620898 H,0,-2.0933310959,0.394579932,-1.2781203006 H,0,0.9342332269,-0.9926436247,0.625621552 H,0,0.9851476501,-1.448492629,-1.0810380825 H,0,-0.230650249,1.1873562965,1.2098630539 H,0,-0.9184245632,2.1185005778,-0.1254166671 H,0,3.1848278945,-0.5341647301,-0.2706754413 H,0,2.5001244702,0.4600374409,-1.5930606153 H,0,1.2620439672,3.0931099732,0.7002788195 H,0,1.3513382086,2.6039918213,-1.0198973998 H,0,2.2559981255,1.0177274354,1.2787670564 H,0,3.8659338769,2.3880705397,-0.7765111752 H,0,3.5780990672,2.9993589196,0.8634757614 H,0,4.6131664619,0.847328544,1.7840963984 H,0,5.1644359357,0.4856151349,0.1307727997 H,0,6.7389947222,1.8050968795,1.1600961113 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.851890 0.000000 3 O 1.488538 2.613941 0.000000 4 O 1.481499 2.627425 2.510794 0.000000 5 O 1.488219 2.614912 2.507562 2.511347 0.000000 6 C 2.752429 1.523963 3.033014 3.942755 3.026230 7 N 4.155847 2.561465 4.411758 5.180171 4.426090 8 C 4.756508 3.100412 4.779719 5.591057 5.393843 9 C 4.776232 3.093186 5.397745 5.597621 4.840468 10 C 6.252296 4.556131 6.267737 7.083037 6.779054 11 C 6.266097 4.549080 6.770704 7.086976 6.324456 12 N 6.759583 4.948007 7.081213 7.478159 7.121262 13 C 8.256662 6.450145 8.541831 8.976368 8.574272 14 C 9.053606 7.237411 9.238306 9.650895 9.570757 15 O 10.368559 8.541284 10.594410 10.971304 10.804063 16 H 2.408409 1.095273 3.528933 2.807727 2.830283 17 H 2.405512 1.095377 2.818354 2.810904 3.527952 18 H 2.878602 2.143773 2.589183 4.179578 3.315720 19 H 2.906225 2.146066 3.366575 4.194857 2.608246 20 H 4.638592 2.916752 4.806457 5.192987 5.465237 21 H 4.692407 3.322481 4.375799 5.604434 5.451116 22 H 4.659107 2.907661 5.458010 5.199578 4.881310 23 H 4.727596 3.311192 5.487005 5.616426 4.455566 24 H 6.886191 5.213623 6.802297 7.600435 7.575756 25 H 6.662529 5.088805 6.562432 7.657844 7.044014 26 H 6.918778 5.213193 7.583979 7.617757 6.891696 27 H 6.673452 5.080684 7.042761 7.659554 6.605144 28 H 6.615599 4.765023 7.046290 7.141959 7.093933 29 H 8.568663 6.835733 8.748263 9.433548 8.791190 30 H 8.663100 6.848136 9.109370 9.317110 8.874975 31 H 8.805630 6.979663 9.067704 9.243752 9.422531 32 H 9.040178 7.288333 9.046966 9.695388 9.641302 33 H 10.997752 9.179646 11.160596 11.554199 11.522146 6 7 8 9 10 6 C 0.000000 7 N 1.487105 0.000000 8 C 2.455590 1.447737 0.000000 9 C 2.457765 1.448769 2.384999 0.000000 10 C 3.782891 2.436478 1.524597 2.878658 0.000000 11 C 3.781749 2.434031 2.875476 1.523258 2.496926 12 N 4.316726 2.871164 2.486869 2.488401 1.521920 13 C 5.758204 4.282601 3.856764 3.837833 2.537698 14 C 6.704089 5.282166 4.479525 5.016098 3.118561 15 O 7.964069 6.507636 5.827412 6.101773 4.422404 16 H 2.192370 2.897343 3.562596 2.883680 4.862122 17 H 2.192384 2.878321 2.871632 3.517862 4.346772 18 H 1.094360 2.094555 2.667082 3.369616 3.991937 19 H 1.094225 2.095392 3.367211 2.680821 4.512170 20 H 2.848693 2.149069 1.109952 2.699790 2.157296 21 H 2.622175 2.084385 1.094890 3.332819 2.135131 22 H 2.849861 2.149470 2.699940 1.109778 3.317608 23 H 2.625785 2.085463 3.332749 1.094967 3.865626 24 H 4.618442 3.396126 2.182675 3.853214 1.092201 25 H 4.031922 2.705524 2.176657 3.271874 1.092639 26 H 4.626421 3.399818 3.851389 2.189415 3.422097 27 H 4.028965 2.701840 3.268257 2.174592 2.726835 28 H 4.456621 3.162089 2.640478 2.639811 2.061672 29 H 5.924528 4.443436 4.143082 4.162461 2.743555 30 H 6.241138 4.802883 4.591847 4.038908 3.450923 31 H 6.679036 5.348201 4.456011 5.014773 3.344952 32 H 6.683864 5.307580 4.327039 5.340120 2.921113 33 H 8.654271 7.223176 6.405495 6.908856 5.010024 11 12 13 14 15 11 C 0.000000 12 N 1.523424 0.000000 13 C 2.507602 1.503012 0.000000 14 C 3.881402 2.538657 1.529989 0.000000 15 O 4.795191 3.686437 2.321166 1.411595 0.000000 16 H 4.363906 4.916893 6.389906 7.239507 8.473825 17 H 4.816933 4.877651 6.360809 6.928967 8.286683 18 H 4.511409 4.849836 6.232622 7.071733 8.363943 19 H 3.998838 4.855810 6.228279 7.338722 8.512557 20 H 3.314684 2.775593 4.158883 4.569431 5.952584 21 H 3.862446 3.427525 4.659509 5.131330 6.487975 22 H 2.157833 2.777980 4.141189 5.129909 6.239548 23 H 2.134384 3.429277 4.631914 5.933297 6.913179 24 H 3.427095 2.123074 2.730507 2.723968 4.086465 25 H 2.725933 2.106030 2.746838 3.488705 4.614294 26 H 1.093462 2.116159 2.668248 4.042056 4.728855 27 H 1.092285 2.108404 2.721352 4.187072 4.975295 28 H 2.060656 1.028885 2.066488 2.682472 3.874010 29 H 2.773655 2.106806 1.092245 2.178389 2.673954 30 H 2.629765 2.105467 1.093150 2.143255 2.448367 31 H 4.091098 2.708505 2.170556 1.104534 2.093727 32 H 4.334704 2.907133 2.181339 1.098903 2.087637 33 H 5.668281 4.450196 3.184800 1.954962 0.969436 16 17 18 19 20 16 H 0.000000 17 H 1.783899 0.000000 18 H 3.076361 2.522879 0.000000 19 H 2.510576 3.078969 1.759512 0.000000 20 H 3.245796 2.397758 3.189731 3.835983 0.000000 21 H 4.054008 2.983403 2.365450 3.593437 1.767223 22 H 2.422847 3.184660 3.832082 3.207512 2.539821 23 H 2.969049 4.012138 3.603134 2.383492 3.698056 24 H 5.557977 4.795290 4.717035 5.453116 2.465508 25 H 5.470752 5.023872 4.100973 4.604705 3.079748 26 H 4.818819 5.510780 5.460132 4.738636 4.099563 27 H 5.031067 5.434536 4.606730 4.100479 3.977122 28 H 4.616442 4.569376 5.074726 5.083567 2.493041 29 H 6.871833 6.832431 6.293561 6.303845 4.689357 30 H 6.618127 6.843630 6.854696 6.598214 4.794026 31 H 6.911885 6.571285 7.108187 7.386424 4.273419 32 H 7.452228 6.904225 6.882914 7.393812 4.508297 33 H 9.153811 8.833193 8.993854 9.270622 6.465932 21 22 23 24 25 21 H 0.000000 22 H 3.697850 0.000000 23 H 4.154544 1.767211 0.000000 24 H 2.516203 4.101356 4.888191 0.000000 25 H 2.489942 3.980264 4.073200 1.790519 0.000000 26 H 4.886299 2.473805 2.527069 4.218646 3.704770 27 H 4.069455 3.079184 2.487493 3.710936 2.498953 28 H 3.642250 2.493380 3.641482 2.381568 2.935645 29 H 4.807378 4.708439 4.835977 3.042899 2.499900 30 H 5.503446 4.232010 4.687488 3.731856 3.693881 31 H 5.161619 4.889573 5.988374 2.858454 4.002516 32 H 4.761902 5.546515 6.303423 2.262733 3.173454 33 H 6.979633 6.997145 7.770897 4.489026 5.230399 26 27 28 29 30 26 H 0.000000 27 H 1.790591 0.000000 28 H 2.372721 2.935729 0.000000 29 H 3.075424 2.535557 2.948542 0.000000 30 H 2.323690 2.943106 2.418115 1.773719 0.000000 31 H 4.177106 4.646264 2.416741 3.080415 2.559324 32 H 4.727793 4.511239 3.171757 2.475603 3.061409 33 H 5.645122 5.866639 4.553163 3.513515 3.391977 31 32 33 31 H 0.000000 32 H 1.779948 0.000000 33 H 2.413678 2.297776 0.000000 Framework group C1[X(C8H18N2O4S)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.994935 -0.180269 0.207657 2 6 0 -2.169295 -0.116325 0.511702 3 8 0 -4.106572 -1.214260 -0.857306 4 8 0 -4.551448 -0.562714 1.526318 5 8 0 -4.296462 1.207782 -0.236403 6 6 0 -1.468173 0.279852 -0.782105 7 7 0 0.016628 0.350632 -0.739218 8 6 0 0.650397 -0.927050 -0.490606 9 6 0 0.524919 1.362911 0.164033 10 6 0 2.148489 -0.828905 -0.756094 11 6 0 2.015545 1.568919 -0.072423 12 7 0 2.750500 0.250294 0.132249 13 6 0 4.237644 0.408158 -0.017844 14 6 0 5.033335 -0.820099 0.428392 15 8 0 6.368330 -0.364665 0.482892 16 1 0 -2.008030 0.608032 1.317261 17 1 0 -1.875885 -1.111776 0.862186 18 1 0 -1.740850 -0.435087 -1.564494 19 1 0 -1.836299 1.259646 -1.101189 20 1 0 0.491642 -1.310530 0.538828 21 1 0 0.233391 -1.677079 -1.170565 22 1 0 0.356927 1.128127 1.235603 23 1 0 0.015177 2.312160 -0.031009 24 1 0 2.665627 -1.764434 -0.531913 25 1 0 2.353195 -0.524560 -1.785331 26 1 0 2.455473 2.287018 0.625041 27 1 0 2.217727 1.875113 -1.101235 28 1 0 2.558333 -0.035008 1.101928 29 1 0 4.437998 0.651169 -1.063695 30 1 0 4.538884 1.258282 0.599830 31 1 0 4.672004 -1.164540 1.413681 32 1 0 4.911588 -1.649565 -0.282067 33 1 0 6.954225 -1.123058 0.629086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8113229 0.1600531 0.1566734 235 basis functions, 351 primitive gaussians, 235 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1211.0689937974 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) 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) SCF Done: E(RPBE+HF-PBE) = -1117.44111152 A.U. after 12 cycles Convg = 0.3736D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 235 NOA= 64 NOB= 64 NVA= 171 NVB= 171 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 S Isotropic = 281.6584 Anisotropy = 107.5595 XX= 166.8471 YX= -4.8610 ZX= -30.9801 XY= -5.1735 YY= 331.5851 ZY= -6.9289 XZ= -31.4413 YZ= -6.5166 ZZ= 346.5431 Eigenvalues: 161.3642 330.2463 353.3648 2 C Isotropic = 171.1116 Anisotropy = 40.9066 XX= 196.6841 YX= 0.2971 ZX= 10.2228 XY= 1.3130 YY= 158.2861 ZY= 0.8694 XZ= 6.1570 YZ= 0.5348 ZZ= 158.3647 Eigenvalues: 156.5282 158.4240 198.3827 3 O Isotropic = 131.8489 Anisotropy = 103.3181 XX= 107.3040 YX= -16.9899 ZX= -3.5036 XY= 10.2571 YY= 160.8821 ZY= 64.5665 XZ= 18.9037 YZ= 43.4917 ZZ= 127.3604 Eigenvalues: 84.5908 110.2282 200.7276 4 O Isotropic = 115.2572 Anisotropy = 103.6050 XX= 117.6567 YX= 8.0365 ZX= -15.8740 XY= 15.6903 YY= 67.9288 ZY= -27.8450 XZ= -44.6923 YZ= -30.2829 ZZ= 160.1860 Eigenvalues: 59.3518 102.0925 184.3271 5 O Isotropic = 130.3313 Anisotropy = 100.5973 XX= 108.4143 YX= 2.6134 ZX= 8.2384 XY= -30.3650 YY= 192.4719 ZY= -27.2915 XZ= 10.9517 YZ= -3.9685 ZZ= 90.1077 Eigenvalues: 85.1582 108.4395 197.3961 6 C Isotropic = 152.4594 Anisotropy = 63.5667 XX= 193.9452 YX= 0.3256 ZX= 13.4850 XY= 3.5658 YY= 126.9627 ZY= -1.8819 XZ= 0.6086 YZ= -2.6792 ZZ= 136.4702 Eigenvalues: 126.2563 136.2846 194.8372 7 N Isotropic = 233.5090 Anisotropy = 17.4052 XX= 245.0225 YX= 2.3299 ZX= -5.1229 XY= -0.2514 YY= 231.7778 ZY= 1.9025 XZ= 3.9626 YZ= 1.7863 ZZ= 223.7268 Eigenvalues: 223.2957 232.1189 245.1125 8 C Isotropic = 162.4028 Anisotropy = 34.9060 XX= 158.1331 YX= -16.7253 ZX= -2.2866 XY= -15.9117 YY= 175.9922 ZY= -3.1797 XZ= 3.0275 YZ= 4.8648 ZZ= 153.0829 Eigenvalues: 148.3424 153.1924 185.6734 9 C Isotropic = 162.0233 Anisotropy = 35.5469 XX= 154.8917 YX= 13.1814 ZX= 5.6360 XY= 9.9792 YY= 173.5265 ZY= 15.3293 XZ= 9.7499 YZ= 7.5369 ZZ= 157.6515 Eigenvalues: 148.1855 152.1631 185.7212 10 C Isotropic = 154.5192 Anisotropy = 37.4357 XX= 157.1544 YX= 12.8845 ZX= -0.9536 XY= 17.7495 YY= 151.1996 ZY= 23.3121 XZ= 8.8563 YZ= 12.1950 ZZ= 155.2037 Eigenvalues: 131.6732 152.4081 179.4763 11 C Isotropic = 151.5119 Anisotropy = 44.2317 XX= 159.6767 YX= -12.4571 ZX= -4.2168 XY= -22.2629 YY= 166.0679 ZY= -12.2208 XZ= 5.3601 YZ= 0.2418 ZZ= 128.7911 Eigenvalues: 127.6681 145.8679 180.9997 12 N Isotropic = 217.3551 Anisotropy = 30.3847 XX= 219.9641 YX= -3.8498 ZX= -5.8415 XY= 5.4834 YY= 206.2137 ZY= -9.3181 XZ= -18.1216 YZ= -10.7919 ZZ= 225.8876 Eigenvalues: 200.9457 213.5081 237.6116 13 C Isotropic = 153.0961 Anisotropy = 63.9310 XX= 195.6586 YX= 3.6837 ZX= 0.8962 XY= -1.7379 YY= 142.7167 ZY= -3.7372 XZ= 2.6651 YZ= -0.9622 ZZ= 120.9132 Eigenvalues: 120.6160 142.9556 195.7168 14 C Isotropic = 152.0329 Anisotropy = 55.6611 XX= 187.5621 YX= 12.1402 ZX= 3.2311 XY= 6.3086 YY= 134.2486 ZY= -5.7975 XZ= 1.2981 YZ= -6.4757 ZZ= 134.2881 Eigenvalues: 127.0063 139.9522 189.1403 15 O Isotropic = 330.3395 Anisotropy = 96.5269 XX= 322.2968 YX= -26.4468 ZX= 5.9756 XY= -71.3593 YY= 357.6771 ZY= -14.7340 XZ= 21.3570 YZ= -2.7221 ZZ= 311.0444 Eigenvalues: 286.2976 310.0301 394.6907 16 H Isotropic = 30.4656 Anisotropy = 4.2434 XX= 32.5541 YX= 2.4026 ZX= -0.3437 XY= 1.5446 YY= 26.9611 ZY= 2.8874 XZ= -1.6890 YZ= 2.8067 ZZ= 31.8815 Eigenvalues: 25.0069 33.0954 33.2945 17 H Isotropic = 30.5134 Anisotropy = 4.4018 XX= 33.1374 YX= -1.6599 ZX= -0.9171 XY= -0.1878 YY= 30.1925 ZY= -3.7932 XZ= -1.6332 YZ= -3.8565 ZZ= 28.2103 Eigenvalues: 24.9478 33.1445 33.4479 18 H Isotropic = 28.6180 Anisotropy = 9.8407 XX= 33.0677 YX= 3.4502 ZX= 2.5331 XY= 1.2307 YY= 24.0827 ZY= 3.1389 XZ= 2.1034 YZ= 3.2780 ZZ= 28.7036 Eigenvalues: 22.3287 28.3469 35.1785 19 H Isotropic = 28.6030 Anisotropy = 9.7941 XX= 33.4597 YX= -3.6546 ZX= 1.0199 XY= -1.4210 YY= 27.6366 ZY= -3.5822 XZ= 1.8220 YZ= -3.6963 ZZ= 24.7126 Eigenvalues: 22.2468 28.4297 35.1324 20 H Isotropic = 29.4915 Anisotropy = 7.4619 XX= 31.6773 YX= -0.4921 ZX= -1.3356 XY= 0.8938 YY= 29.0054 ZY= -6.2386 XZ= -1.7620 YZ= -4.7927 ZZ= 27.7917 Eigenvalues: 22.7318 31.2765 34.4660 21 H Isotropic = 28.9347 Anisotropy = 10.2956 XX= 29.0294 YX= 0.4215 ZX= 0.8876 XY= 2.8110 YY= 32.0668 ZY= 5.5030 XZ= 2.2629 YZ= 5.1524 ZZ= 25.7078 Eigenvalues: 22.6287 28.3770 35.7984 22 H Isotropic = 29.3745 Anisotropy = 7.4629 XX= 31.3038 YX= 1.5378 ZX= -1.3507 XY= 0.7462 YY= 24.0038 ZY= 3.6356 XZ= -2.1853 YZ= 2.1776 ZZ= 32.8160 Eigenvalues: 22.8226 30.9512 34.3498 23 H Isotropic = 28.9021 Anisotropy = 10.5517 XX= 29.2819 YX= -1.5524 ZX= 0.5357 XY= -4.1869 YY= 34.6937 ZY= 0.2497 XZ= 0.4959 YZ= 0.7252 ZZ= 22.7306 Eigenvalues: 22.6438 28.1259 35.9365 24 H Isotropic = 29.0379 Anisotropy = 8.6505 XX= 30.7667 YX= -1.9568 ZX= 1.8758 XY= -2.5295 YY= 33.4883 ZY= 2.0017 XZ= 1.4401 YZ= 1.6239 ZZ= 22.8588 Eigenvalues: 22.0788 30.2301 34.8049 25 H Isotropic = 29.1750 Anisotropy = 8.6612 XX= 28.3793 YX= 0.8432 ZX= -1.7143 XY= 0.0070 YY= 25.3858 ZY= 3.9423 XZ= -0.9774 YZ= 2.1349 ZZ= 33.7599 Eigenvalues: 24.2323 28.3436 34.9491 26 H Isotropic = 28.9302 Anisotropy = 9.2153 XX= 28.7155 YX= 0.6378 ZX= 1.4586 XY= 1.5120 YY= 32.8520 ZY= 4.0720 XZ= 1.6849 YZ= 4.1835 ZZ= 25.2232 Eigenvalues: 23.2238 28.4931 35.0737 27 H Isotropic = 28.8960 Anisotropy = 8.7763 XX= 28.0731 YX= -0.2255 ZX= -1.7660 XY= 0.1871 YY= 30.6832 ZY= -6.1138 XZ= -0.4205 YZ= -4.2783 ZZ= 27.9316 Eigenvalues: 23.7522 28.1889 34.7469 28 H Isotropic = 30.1617 Anisotropy = 10.5771 XX= 29.9493 YX= -0.6275 ZX= -0.3200 XY= 0.0435 YY= 24.3577 ZY= -3.5845 XZ= -1.1779 YZ= -3.4900 ZZ= 36.1782 Eigenvalues: 23.3449 29.9272 37.2131 29 H Isotropic = 28.8698 Anisotropy = 7.1625 XX= 31.3462 YX= 0.1638 ZX= -3.3171 XY= 0.6814 YY= 25.5723 ZY= -2.9777 XZ= -1.6812 YZ= -2.3922 ZZ= 29.6908 Eigenvalues: 24.1644 28.8002 33.6448 30 H Isotropic = 28.9062 Anisotropy = 8.3886 XX= 32.1895 YX= 2.3567 ZX= 2.9442 XY= 1.3055 YY= 29.6160 ZY= 3.4754 XZ= 1.8319 YZ= 2.6190 ZZ= 24.9133 Eigenvalues: 23.1948 29.0252 34.4987 31 H Isotropic = 28.3367 Anisotropy = 5.6320 XX= 30.6184 YX= 0.0930 ZX= -1.5527 XY= 0.2672 YY= 25.5354 ZY= -4.4608 XZ= 0.2216 YZ= -4.1337 ZZ= 28.8563 Eigenvalues: 22.5824 30.3363 32.0913 32 H Isotropic = 27.7722 Anisotropy = 5.2382 XX= 30.0528 YX= -0.0867 ZX= 2.9018 XY= -0.8417 YY= 29.3971 ZY= 3.5762 XZ= 1.1111 YZ= 3.2087 ZZ= 23.8669 Eigenvalues: 21.7659 30.2865 31.2644 33 H Isotropic = 31.9573 Anisotropy = 21.9645 XX= 38.4893 YX= -9.1459 ZX= 2.7464 XY= -9.1219 YY= 35.0010 ZY= -2.5676 XZ= 2.5248 YZ= -2.5750 ZZ= 22.3815 Eigenvalues: 21.8096 27.4619 46.6003 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.61288 -19.18645 -18.96319 -18.96247 -18.96195 Alpha occ. eigenvalues -- -14.53973 -14.35112 -10.32211 -10.31996 -10.31017 Alpha occ. eigenvalues -- -10.30881 -10.26087 -10.25989 -10.18446 -10.12987 Alpha occ. eigenvalues -- -8.03451 -5.96721 -5.96708 -5.96705 -1.13847 Alpha occ. eigenvalues -- -1.12686 -1.01918 -1.00182 -0.88722 -0.88378 Alpha occ. eigenvalues -- -0.88235 -0.88004 -0.81097 -0.75888 -0.75043 Alpha occ. eigenvalues -- -0.73935 -0.69482 -0.64715 -0.63556 -0.59880 Alpha occ. eigenvalues -- -0.58447 -0.57880 -0.56774 -0.55304 -0.54215 Alpha occ. eigenvalues -- -0.50836 -0.50070 -0.49674 -0.48436 -0.48076 Alpha occ. eigenvalues -- -0.46346 -0.44873 -0.43135 -0.42077 -0.41389 Alpha occ. eigenvalues -- -0.40908 -0.39149 -0.36172 -0.34917 -0.34574 Alpha occ. eigenvalues -- -0.32358 -0.31073 -0.25300 -0.21374 -0.21333 Alpha occ. eigenvalues -- -0.17987 -0.17863 -0.17775 -0.13438 Alpha virt. eigenvalues -- -0.01664 0.01651 0.03743 0.05482 0.05993 Alpha virt. eigenvalues -- 0.07363 0.08349 0.09101 0.10773 0.11444 Alpha virt. eigenvalues -- 0.11573 0.12288 0.12965 0.13389 0.13786 Alpha virt. eigenvalues -- 0.14745 0.16576 0.17380 0.17931 0.18848 Alpha virt. eigenvalues -- 0.19440 0.21712 0.21810 0.22751 0.24043 Alpha virt. eigenvalues -- 0.24302 0.25959 0.26929 0.26957 0.28235 Alpha virt. eigenvalues -- 0.31678 0.33974 0.36929 0.56300 0.57705 Alpha virt. eigenvalues -- 0.58234 0.60051 0.61124 0.61580 0.64779 Alpha virt. eigenvalues -- 0.64952 0.65977 0.66635 0.67083 0.68096 Alpha virt. eigenvalues -- 0.68523 0.69408 0.70312 0.71230 0.75201 Alpha virt. eigenvalues -- 0.77698 0.78144 0.79128 0.81629 0.82346 Alpha virt. eigenvalues -- 0.83556 0.85290 0.88122 0.88295 0.89520 Alpha virt. eigenvalues -- 0.91917 0.96649 0.97658 0.98995 0.99512 Alpha virt. eigenvalues -- 1.01428 1.02113 1.03559 1.04099 1.05782 Alpha virt. eigenvalues -- 1.07185 1.07537 1.08209 1.08821 1.09291 Alpha virt. eigenvalues -- 1.09680 1.11897 1.14362 1.15705 1.17071 Alpha virt. eigenvalues -- 1.20003 1.20190 1.20701 1.23650 1.26681 Alpha virt. eigenvalues -- 1.34781 1.41661 1.43467 1.44795 1.52515 Alpha virt. eigenvalues -- 1.54481 1.61205 1.62527 1.63295 1.65523 Alpha virt. eigenvalues -- 1.67343 1.68714 1.69490 1.70750 1.71358 Alpha virt. eigenvalues -- 1.71856 1.78072 1.78996 1.79528 1.82282 Alpha virt. eigenvalues -- 1.87252 1.88740 1.89220 1.90438 1.91691 Alpha virt. eigenvalues -- 1.93240 1.94383 1.95210 1.97943 2.02515 Alpha virt. eigenvalues -- 2.03485 2.04498 2.05917 2.06926 2.10490 Alpha virt. eigenvalues -- 2.12685 2.14366 2.14842 2.17580 2.18633 Alpha virt. eigenvalues -- 2.20286 2.20959 2.23517 2.25412 2.26009 Alpha virt. eigenvalues -- 2.26638 2.31632 2.32924 2.37101 2.37544 Alpha virt. eigenvalues -- 2.39323 2.42493 2.45804 2.46915 2.48171 Alpha virt. eigenvalues -- 2.50313 2.51506 2.52089 2.52868 2.53260 Alpha virt. eigenvalues -- 2.55843 2.57897 2.58624 2.59745 2.61743 Alpha virt. eigenvalues -- 2.62567 2.62824 2.68479 2.68529 2.70729 Alpha virt. eigenvalues -- 2.75848 2.76228 2.77388 2.79069 2.82813 Alpha virt. eigenvalues -- 2.86764 2.89525 2.91631 2.97602 3.05709 Alpha virt. eigenvalues -- 3.09840 3.21844 3.28026 3.30855 3.46534 Alpha virt. eigenvalues -- 3.66682 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 1.202162 2 C -0.608464 3 O -0.587030 4 O -0.569865 5 O -0.585721 6 C -0.162074 7 N -0.588823 8 C -0.100687 9 C -0.106557 10 C -0.163785 11 C -0.156952 12 N -0.585138 13 C -0.153100 14 C -0.033237 15 O -0.474850 16 H 0.144209 17 H 0.142984 18 H 0.192257 19 H 0.192798 20 H 0.150913 21 H 0.224021 22 H 0.152354 23 H 0.224096 24 H 0.204412 25 H 0.229535 26 H 0.206661 27 H 0.230753 28 H 0.318869 29 H 0.233521 30 H 0.233305 31 H 0.148137 32 H 0.161374 33 H 0.283924 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.202162 2 C -0.321272 3 O -0.587030 4 O -0.569865 5 O -0.585721 6 C 0.222981 7 N -0.588823 8 C 0.274247 9 C 0.269892 10 C 0.270162 11 C 0.280462 12 N -0.266269 13 C 0.313726 14 C 0.276274 15 O -0.190926 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6615.8105 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 29.4073 Y= -0.0209 Z= 0.3155 Tot= 29.4090 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H18N2O4S1\MILO\26-Sep-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\HEPES_166367\\0,1\ S,0,-3.5835359286,-1.7858194775,-0.0651528866\C,0,-1.9706557328,-0.982 8289338,0.3630055803\O,0,-3.1812443282,-2.7859088094,-1.091664859\O,0, -4.0424052445,-2.3490080535,1.2260079564\O,0,-4.383553916,-0.644217461 6,-0.5862195549\C,0,-1.3875965101,-0.3481098026,-0.8938306966\N,0,-0.0 669221743,0.3202043584,-0.7501017635\C,0,1.006949923,-0.5874006141,-0. 4051471208\C,0,-0.0860023168,1.4600936143,0.1438898151\C,0,2.353567062 1,0.1084287129,-0.5689740853\C,0,1.2078620443,2.2517156348,0.004017681 8\N,0,2.3940214317,1.3473987593,0.3139511579\C,0,3.6972043013,2.094427 5019,0.2619030234\C,0,4.8826615922,1.2996175147,0.8131158008\O,0,5.910 4074038,2.2586371679,0.9420360547\H,0,-2.1816114584,-0.2479198344,1.14 72442728\H,0,-1.3291978512,-1.7698860938,0.7740096017\H,0,-1.283821834 6,-1.1194612831,-1.6631620898\H,0,-2.0933310959,0.394579932,-1.2781203 006\H,0,0.9342332269,-0.9926436247,0.625621552\H,0,0.9851476501,-1.448 492629,-1.0810380825\H,0,-0.230650249,1.1873562965,1.2098630539\H,0,-0 .9184245632,2.1185005778,-0.1254166671\H,0,3.1848278945,-0.5341647301, -0.2706754413\H,0,2.5001244702,0.4600374409,-1.5930606153\H,0,1.262043 9672,3.0931099732,0.7002788195\H,0,1.3513382086,2.6039918213,-1.019897 3998\H,0,2.2559981255,1.0177274354,1.2787670564\H,0,3.8659338769,2.388 0705397,-0.7765111752\H,0,3.5780990672,2.9993589196,0.8634757614\H,0,4 .6131664619,0.847328544,1.7840963984\H,0,5.1644359357,0.4856151349,0.1 307727997\H,0,6.7389947222,1.8050968795,1.1600961113\\Version=IA64L-G0 3RevC.02\State=1-A\HF=-1117.4411115\RMSD=3.736e-09\Dipole=10.5340947,4 .6941794,0.9337158\PG=C01 [X(C8H18N2O4S1)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 1 minutes 13.8 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 20:02:09 2006.