Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32347.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_methionine_3373 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.8777 -2.3472 -0.2382 C 1.4095 -0.9512 -0.1916 C 2.0011 -0.3188 0.9768 O 3.2112 -0.1557 1.046 C -0.1445 -0.925 -0.2928 C -0.7893 0.484 -0.3768 S -2.5968 0.3878 -0.382 C -3.0067 2.145 -0.3038 O 1.3384 0.0808 1.929 H 2.8991 -2.3328 -0.2893 H 1.5482 -2.7588 -1.1144 H 1.8037 -0.4566 -1.084 H -0.4423 -1.4792 -1.1883 H -0.56 -1.461 0.5656 H -0.4553 0.9934 -1.2832 H -0.4954 1.0917 0.4792 H -4.0919 2.2467 -0.2873 H -2.6012 2.5958 0.603 H -2.6166 2.6662 -1.1783 H 1.7112 0.4949 2.6105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4732 estimate D2E/DX2 ! ! R2 R(1,10) 1.0228 estimate D2E/DX2 ! ! R3 R(1,11) 1.0226 estimate D2E/DX2 ! ! R4 R(2,3) 1.4543 estimate D2E/DX2 ! ! R5 R(2,5) 1.5575 estimate D2E/DX2 ! ! R6 R(2,12) 1.0938 estimate D2E/DX2 ! ! R7 R(3,4) 1.223 estimate D2E/DX2 ! ! R8 R(3,9) 1.227 estimate D2E/DX2 ! ! R9 R(5,6) 1.5518 estimate D2E/DX2 ! ! R10 R(5,13) 1.0944 estimate D2E/DX2 ! ! R11 R(5,14) 1.094 estimate D2E/DX2 ! ! R12 R(6,7) 1.8101 estimate D2E/DX2 ! ! R13 R(6,15) 1.0921 estimate D2E/DX2 ! ! R14 R(6,16) 1.0901 estimate D2E/DX2 ! ! R15 R(7,8) 1.8061 estimate D2E/DX2 ! ! R16 R(8,17) 1.0901 estimate D2E/DX2 ! ! R17 R(8,18) 1.0908 estimate D2E/DX2 ! ! R18 R(8,19) 1.0902 estimate D2E/DX2 ! ! R19 R(9,20) 0.8803 estimate D2E/DX2 ! ! A1 A(2,1,10) 107.7961 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.8254 estimate D2E/DX2 ! ! A3 A(10,1,11) 106.5374 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9503 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.3288 estimate D2E/DX2 ! ! A6 A(1,2,12) 106.7473 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.7921 estimate D2E/DX2 ! ! A8 A(3,2,12) 108.1939 estimate D2E/DX2 ! ! A9 A(5,2,12) 107.3954 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3939 estimate D2E/DX2 ! ! A11 A(2,3,9) 123.0503 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.5551 estimate D2E/DX2 ! ! A13 A(2,5,6) 115.6816 estimate D2E/DX2 ! ! A14 A(2,5,13) 108.4298 estimate D2E/DX2 ! ! A15 A(2,5,14) 108.6463 estimate D2E/DX2 ! ! A16 A(6,5,13) 107.6037 estimate D2E/DX2 ! ! A17 A(6,5,14) 109.2399 estimate D2E/DX2 ! ! A18 A(13,5,14) 106.8931 estimate D2E/DX2 ! ! A19 A(5,6,7) 111.52 estimate D2E/DX2 ! ! A20 A(5,6,15) 109.9607 estimate D2E/DX2 ! ! A21 A(5,6,16) 110.5866 estimate D2E/DX2 ! ! A22 A(7,6,15) 109.1362 estimate D2E/DX2 ! ! A23 A(7,6,16) 107.5236 estimate D2E/DX2 ! ! A24 A(15,6,16) 108.0135 estimate D2E/DX2 ! ! A25 A(6,7,8) 100.0671 estimate D2E/DX2 ! ! A26 A(7,8,17) 108.5038 estimate D2E/DX2 ! ! A27 A(7,8,18) 110.714 estimate D2E/DX2 ! ! A28 A(7,8,19) 110.438 estimate D2E/DX2 ! ! A29 A(17,8,18) 108.5982 estimate D2E/DX2 ! ! A30 A(17,8,19) 108.8902 estimate D2E/DX2 ! ! A31 A(18,8,19) 109.6468 estimate D2E/DX2 ! ! A32 A(3,9,20) 121.686 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -59.0082 estimate D2E/DX2 ! ! D2 D(10,1,2,5) 172.9853 estimate D2E/DX2 ! ! D3 D(10,1,2,12) 57.1106 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -173.6684 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 58.325 estimate D2E/DX2 ! ! D6 D(11,1,2,12) -57.5496 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 65.351 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -114.9796 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -171.0515 estimate D2E/DX2 ! ! D10 D(5,2,3,9) 8.6179 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -49.8193 estimate D2E/DX2 ! ! D12 D(12,2,3,9) 129.8501 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -175.11 estimate D2E/DX2 ! ! D14 D(1,2,5,13) -54.1817 estimate D2E/DX2 ! ! D15 D(1,2,5,14) 61.6488 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 62.0019 estimate D2E/DX2 ! ! D17 D(3,2,5,13) -177.0698 estimate D2E/DX2 ! ! D18 D(3,2,5,14) -61.2393 estimate D2E/DX2 ! ! D19 D(12,2,5,6) -59.6495 estimate D2E/DX2 ! ! D20 D(12,2,5,13) 61.2789 estimate D2E/DX2 ! ! D21 D(12,2,5,14) 177.1094 estimate D2E/DX2 ! ! D22 D(2,3,9,20) -177.0963 estimate D2E/DX2 ! ! D23 D(4,3,9,20) 2.5849 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -176.3081 estimate D2E/DX2 ! ! D25 D(2,5,6,15) 62.4861 estimate D2E/DX2 ! ! D26 D(2,5,6,16) -56.7144 estimate D2E/DX2 ! ! D27 D(13,5,6,7) 62.319 estimate D2E/DX2 ! ! D28 D(13,5,6,15) -58.8868 estimate D2E/DX2 ! ! D29 D(13,5,6,16) -178.0872 estimate D2E/DX2 ! ! D30 D(14,5,6,7) -53.3797 estimate D2E/DX2 ! ! D31 D(14,5,6,15) -174.5855 estimate D2E/DX2 ! ! D32 D(14,5,6,16) 66.2141 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 174.1796 estimate D2E/DX2 ! ! D34 D(15,6,7,8) -64.1359 estimate D2E/DX2 ! ! D35 D(16,6,7,8) 52.7889 estimate D2E/DX2 ! ! D36 D(6,7,8,17) -179.3074 estimate D2E/DX2 ! ! D37 D(6,7,8,18) -60.2221 estimate D2E/DX2 ! ! D38 D(6,7,8,19) 61.414 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 99 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473159 0.000000 3 C 2.367670 1.454331 0.000000 4 O 2.868809 2.326069 1.223001 0.000000 5 C 2.472838 1.557512 2.565728 3.693904 0.000000 6 C 3.892016 2.632265 3.203600 4.293900 1.551807 7 S 5.246147 4.228429 4.846267 6.005617 2.783016 8 C 6.636379 5.394615 5.726108 6.765904 4.197286 9 O 3.298907 2.359454 1.227003 2.083987 2.854299 10 H 1.022779 2.034029 2.542756 2.572974 3.353418 11 H 1.022600 2.034260 3.245279 3.769486 2.627372 12 H 2.072492 1.093801 2.074814 2.570700 2.154270 13 H 2.653020 2.168262 3.464735 4.482389 1.094414 14 H 2.715479 2.170755 2.834244 4.019520 1.093978 15 H 4.206486 2.906981 3.586554 4.493198 2.181226 16 H 4.239375 2.872639 2.910263 3.951728 2.187737 17 H 7.532759 6.364049 6.730853 7.802851 5.063761 18 H 6.723200 5.412792 5.460383 6.446006 4.385643 19 H 6.798287 5.501694 5.905746 6.846450 4.448832 20 H 4.027449 3.167648 1.848006 2.262950 3.726780 6 7 8 9 10 6 C 0.000000 7 S 1.810066 0.000000 8 C 2.771482 1.806069 0.000000 9 O 3.163288 4.573923 5.303415 0.000000 10 H 4.641801 6.133121 7.411436 3.630717 0.000000 11 H 4.064937 5.255333 6.741768 4.167689 1.639267 12 H 2.847544 4.535440 5.524218 3.095718 2.313347 13 H 2.152463 2.962715 4.526954 3.914339 3.563957 14 H 2.173412 2.909392 4.443583 2.799987 3.668278 15 H 1.092065 2.401028 2.965645 3.790571 4.827364 16 H 1.090143 2.377609 2.833577 2.546892 4.882666 17 H 3.744635 2.387426 1.090080 6.252301 8.357386 18 H 2.950032 2.417749 1.090842 4.858390 7.439126 19 H 2.956928 2.413626 1.090219 5.655230 7.496884 20 H 3.895713 5.246465 5.785720 0.880285 4.220881 11 12 13 14 15 11 H 0.000000 12 H 2.316534 0.000000 13 H 2.367473 2.470042 0.000000 14 H 2.991854 3.052389 1.757939 0.000000 15 H 4.256937 2.691702 2.474455 3.074590 0.000000 16 H 4.641359 3.182246 3.064784 2.554979 1.765595 17 H 7.586162 6.534574 5.292798 5.191223 3.973341 18 H 6.988471 5.618386 4.947245 4.541533 3.275717 19 H 6.839610 5.412931 4.681028 4.929967 2.735047 20 H 4.948536 3.816181 4.792235 3.628431 4.483651 16 17 18 19 20 16 H 0.000000 17 H 3.854395 0.000000 18 H 2.590760 1.771071 0.000000 19 H 3.118629 1.773801 1.782757 0.000000 20 H 3.125331 6.718781 5.200061 6.148122 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.463207 1.623457 -0.194056 2 6 0 1.521605 0.620426 0.332739 3 6 0 2.041226 -0.697784 0.005023 4 8 0 3.090135 -1.089333 0.497173 5 6 0 0.083493 0.951855 -0.165088 6 6 0 -1.047886 0.053067 0.400831 7 16 0 -2.651551 0.464735 -0.330693 8 6 0 -3.670372 -0.843285 0.385529 9 8 0 1.470258 -1.471700 -0.756938 10 1 0 3.374235 1.454860 0.239165 11 1 0 2.153439 2.543218 0.128116 12 1 0 1.523586 0.727372 1.421297 13 1 0 -0.147469 1.986124 0.108200 14 1 0 0.071351 0.901502 -1.257839 15 1 0 -1.108719 0.168656 1.485056 16 1 0 -0.848101 -0.996528 0.184384 17 1 0 -4.689544 -0.729524 0.015905 18 1 0 -3.300661 -1.825997 0.089680 19 1 0 -3.678737 -0.766943 1.473040 20 1 0 1.781446 -2.280102 -0.913622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7633025 0.5931028 0.5198344 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 542.5319624131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -800.504223246 A.U. after 13 cycles Convg = 0.9939D-08 -V/T = 2.0054 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.86723 -19.20492 -19.11277 -14.32289 -10.31296 Alpha occ. eigenvalues -- -10.23277 -10.21538 -10.21004 -10.19948 -7.92890 Alpha occ. eigenvalues -- -5.89421 -5.89042 -5.88319 -1.16992 -1.00551 Alpha occ. eigenvalues -- -0.89893 -0.81345 -0.76819 -0.73133 -0.67765 Alpha occ. eigenvalues -- -0.63324 -0.58981 -0.52408 -0.49458 -0.48817 Alpha occ. eigenvalues -- -0.46680 -0.44763 -0.43961 -0.43494 -0.42307 Alpha occ. eigenvalues -- -0.41543 -0.39450 -0.36490 -0.35753 -0.34665 Alpha occ. eigenvalues -- -0.30882 -0.30587 -0.26036 -0.24466 -0.21809 Alpha virt. eigenvalues -- 0.00846 0.04228 0.07548 0.08782 0.08918 Alpha virt. eigenvalues -- 0.10134 0.12973 0.13155 0.14172 0.15138 Alpha virt. eigenvalues -- 0.16873 0.17638 0.18422 0.19040 0.21860 Alpha virt. eigenvalues -- 0.23134 0.25323 0.28735 0.33982 0.37880 Alpha virt. eigenvalues -- 0.38928 0.39476 0.40583 0.43873 0.46648 Alpha virt. eigenvalues -- 0.51176 0.52514 0.56717 0.58276 0.58926 Alpha virt. eigenvalues -- 0.59318 0.60488 0.62322 0.64822 0.66854 Alpha virt. eigenvalues -- 0.69080 0.73713 0.74287 0.76685 0.77717 Alpha virt. eigenvalues -- 0.81026 0.82793 0.83579 0.85882 0.86425 Alpha virt. eigenvalues -- 0.87019 0.88010 0.88866 0.89556 0.90399 Alpha virt. eigenvalues -- 0.91218 0.92275 0.93776 0.94628 0.95619 Alpha virt. eigenvalues -- 0.96427 0.99771 1.01455 1.03816 1.05506 Alpha virt. eigenvalues -- 1.07416 1.07765 1.10068 1.15814 1.17474 Alpha virt. eigenvalues -- 1.26520 1.30040 1.35268 1.38153 1.40918 Alpha virt. eigenvalues -- 1.43751 1.50133 1.61054 1.61927 1.66710 Alpha virt. eigenvalues -- 1.70228 1.70931 1.71854 1.74720 1.78697 Alpha virt. eigenvalues -- 1.81442 1.85756 1.87378 1.89530 1.91165 Alpha virt. eigenvalues -- 1.91783 1.97826 1.99287 2.01322 2.07963 Alpha virt. eigenvalues -- 2.11311 2.12817 2.15616 2.21606 2.22643 Alpha virt. eigenvalues -- 2.24225 2.24823 2.31459 2.32771 2.33871 Alpha virt. eigenvalues -- 2.35839 2.43263 2.53849 2.54824 2.60503 Alpha virt. eigenvalues -- 2.66941 2.74076 2.80074 2.87440 2.96486 Alpha virt. eigenvalues -- 3.05632 3.19981 3.77941 3.92253 3.94406 Alpha virt. eigenvalues -- 4.15619 4.20029 4.26047 4.29496 4.45055 Alpha virt. eigenvalues -- 4.63887 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.720905 2 C -0.057999 3 C 0.568903 4 O -0.513296 5 C -0.276285 6 C -0.418323 7 S 0.096256 8 C -0.586743 9 O -0.475429 10 H 0.316959 11 H 0.300582 12 H 0.153869 13 H 0.146967 14 H 0.176901 15 H 0.161922 16 H 0.173355 17 H 0.186476 18 H 0.174662 19 H 0.175967 20 H 0.416160 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.103364 2 C 0.095871 3 C 0.568903 4 O -0.513296 5 C 0.047584 6 C -0.083046 7 S 0.096256 8 C -0.049637 9 O -0.059269 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2114.7185 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3318 Y= -1.0436 Z= 1.2343 Tot= 2.0944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.138138262 RMS 0.021306818 Step number 1 out of a maximum of 99 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 0.00237 0.00290 0.00724 Eigenvalues --- 0.01370 0.01988 0.03170 0.03980 0.04216 Eigenvalues --- 0.04679 0.04694 0.04761 0.05121 0.05597 Eigenvalues --- 0.07081 0.08751 0.09725 0.10019 0.11289 Eigenvalues --- 0.12518 0.13765 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17748 0.18904 Eigenvalues --- 0.21990 0.22029 0.25000 0.25000 0.25000 Eigenvalues --- 0.25339 0.25644 0.27022 0.27498 0.34307 Eigenvalues --- 0.34357 0.34377 0.34575 0.34715 0.34787 Eigenvalues --- 0.34796 0.34803 0.35365 0.37683 0.43898 Eigenvalues --- 0.43926 0.76868 0.92347 0.940661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=8.804D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.324D-01. Angle between NR and scaled steps= 55.08 degrees. Angle between quadratic step and forces= 28.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03473456 RMS(Int)= 0.00142755 Iteration 2 RMS(Cart)= 0.00225809 RMS(Int)= 0.00007136 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00007122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78387 0.00580 0.00000 0.01193 0.01193 2.79580 R2 1.93277 -0.00283 0.00000 -0.00495 -0.00495 1.92782 R3 1.93243 -0.00311 0.00000 -0.00544 -0.00544 1.92699 R4 2.74829 0.03856 0.00000 0.07573 0.07573 2.82402 R5 2.94327 -0.01011 0.00000 -0.02511 -0.02511 2.91816 R6 2.06698 0.00586 0.00000 0.01231 0.01231 2.07930 R7 2.31114 0.02300 0.00000 0.02143 0.02143 2.33257 R8 2.31870 0.13814 0.00000 0.13083 0.13083 2.44953 R9 2.93249 -0.00985 0.00000 -0.02418 -0.02418 2.90831 R10 2.06814 0.00179 0.00000 0.00376 0.00376 2.07190 R11 2.06732 0.00121 0.00000 0.00254 0.00254 2.06986 R12 3.42053 0.00944 0.00000 0.02446 0.02446 3.44499 R13 2.06370 0.00384 0.00000 0.00802 0.00802 2.07173 R14 2.06007 0.00322 0.00000 0.00670 0.00670 2.06677 R15 3.41298 0.00800 0.00000 0.02057 0.02057 3.43355 R16 2.05995 0.00181 0.00000 0.00376 0.00376 2.06371 R17 2.06139 0.00297 0.00000 0.00620 0.00620 2.06759 R18 2.06022 0.00320 0.00000 0.00666 0.00666 2.06687 R19 1.66350 0.11643 0.00000 0.12921 0.12921 1.79271 A1 1.88140 -0.00061 0.00000 -0.00166 -0.00166 1.87973 A2 1.88191 0.00157 0.00000 0.00578 0.00578 1.88768 A3 1.85943 0.00021 0.00000 0.00168 0.00167 1.86110 A4 1.88409 -0.00357 0.00000 -0.01486 -0.01484 1.86925 A5 1.90815 -0.00239 0.00000 -0.00757 -0.00764 1.90051 A6 1.86309 0.00755 0.00000 0.03678 0.03675 1.89984 A7 2.03841 0.00301 0.00000 0.00474 0.00463 2.04304 A8 1.88834 -0.00425 0.00000 -0.01952 -0.01938 1.86896 A9 1.87440 0.00029 0.00000 0.00426 0.00418 1.87858 A10 2.10127 -0.00859 0.00000 -0.02246 -0.02247 2.07880 A11 2.14763 -0.03748 0.00000 -0.09800 -0.09801 2.04962 A12 2.03427 0.04608 0.00000 0.12051 0.12049 2.15476 A13 2.01902 -0.00692 0.00000 -0.02007 -0.02005 1.99897 A14 1.89246 0.00004 0.00000 -0.00354 -0.00350 1.88895 A15 1.89624 0.00211 0.00000 0.00571 0.00577 1.90201 A16 1.87804 0.00342 0.00000 0.01090 0.01080 1.88884 A17 1.90660 0.00274 0.00000 0.00950 0.00949 1.91609 A18 1.86564 -0.00107 0.00000 -0.00147 -0.00153 1.86410 A19 1.94639 -0.00679 0.00000 -0.01946 -0.01946 1.92693 A20 1.91918 0.00121 0.00000 0.00197 0.00197 1.92114 A21 1.93010 0.00002 0.00000 -0.00136 -0.00132 1.92878 A22 1.90479 0.00222 0.00000 0.00581 0.00576 1.91055 A23 1.87664 0.00412 0.00000 0.01421 0.01417 1.89081 A24 1.88519 -0.00053 0.00000 -0.00031 -0.00035 1.88484 A25 1.74650 -0.00484 0.00000 -0.01266 -0.01266 1.73384 A26 1.89375 -0.00369 0.00000 -0.01323 -0.01322 1.88053 A27 1.93232 0.00197 0.00000 0.00706 0.00703 1.93936 A28 1.92751 0.00348 0.00000 0.01222 0.01220 1.93971 A29 1.89540 0.00013 0.00000 -0.00014 -0.00013 1.89526 A30 1.90049 -0.00065 0.00000 -0.00283 -0.00280 1.89769 A31 1.91370 -0.00136 0.00000 -0.00353 -0.00359 1.91011 A32 2.12382 -0.03453 0.00000 -0.11810 -0.11810 2.00572 D1 -1.02989 0.00165 0.00000 0.00574 0.00587 -1.02401 D2 3.01916 0.00197 0.00000 0.01531 0.01530 3.03446 D3 0.99677 -0.00121 0.00000 -0.00557 -0.00569 0.99108 D4 -3.03109 0.00092 0.00000 0.00173 0.00186 -3.02922 D5 1.01796 0.00125 0.00000 0.01130 0.01129 1.02925 D6 -1.00443 -0.00193 0.00000 -0.00958 -0.00970 -1.01413 D7 1.14059 0.00179 0.00000 0.00730 0.00745 1.14804 D8 -2.00677 0.00350 0.00000 0.01839 0.01832 -1.98845 D9 -2.98541 -0.00215 0.00000 -0.01156 -0.01145 -2.99686 D10 0.15041 -0.00044 0.00000 -0.00047 -0.00057 0.14984 D11 -0.86951 -0.00304 0.00000 -0.01810 -0.01803 -0.88755 D12 2.26631 -0.00133 0.00000 -0.00700 -0.00716 2.25915 D13 -3.05625 -0.00355 0.00000 -0.01704 -0.01707 -3.07332 D14 -0.94565 -0.00377 0.00000 -0.01914 -0.01911 -0.96476 D15 1.07597 -0.00389 0.00000 -0.01973 -0.01974 1.05624 D16 1.08214 0.00098 0.00000 0.00568 0.00566 1.08780 D17 -3.09045 0.00077 0.00000 0.00357 0.00363 -3.08682 D18 -1.06883 0.00064 0.00000 0.00299 0.00300 -1.06583 D19 -1.04108 0.00427 0.00000 0.02468 0.02463 -1.01645 D20 1.06952 0.00406 0.00000 0.02257 0.02260 1.09211 D21 3.09114 0.00393 0.00000 0.02199 0.02197 3.11311 D22 -3.09091 -0.00230 0.00000 -0.01414 -0.01445 -3.10536 D23 0.04511 -0.00080 0.00000 -0.00385 -0.00354 0.04158 D24 -3.07716 -0.00147 0.00000 -0.00835 -0.00837 -3.08552 D25 1.09059 -0.00060 0.00000 -0.00412 -0.00414 1.08644 D26 -0.98985 -0.00072 0.00000 -0.00413 -0.00413 -0.99398 D27 1.08767 0.00050 0.00000 0.00132 0.00136 1.08904 D28 -1.02777 0.00137 0.00000 0.00555 0.00559 -1.02218 D29 -3.10821 0.00125 0.00000 0.00554 0.00560 -3.10261 D30 -0.93165 -0.00151 0.00000 -0.00778 -0.00782 -0.93947 D31 -3.04709 -0.00063 0.00000 -0.00355 -0.00360 -3.05069 D32 1.15565 -0.00076 0.00000 -0.00356 -0.00358 1.15207 D33 3.04001 0.00042 0.00000 0.00386 0.00382 3.04383 D34 -1.11938 -0.00097 0.00000 -0.00241 -0.00246 -1.12184 D35 0.92134 0.00184 0.00000 0.00812 0.00821 0.92955 D36 -3.12951 -0.00002 0.00000 -0.00007 -0.00008 -3.12959 D37 -1.05107 -0.00097 0.00000 -0.00424 -0.00429 -1.05536 D38 1.07188 0.00098 0.00000 0.00428 0.00434 1.07622 Item Value Threshold Converged? Maximum Force 0.138138 0.002500 NO RMS Force 0.021307 0.001667 NO Maximum Displacement 0.198099 0.010000 NO RMS Displacement 0.034323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479471 0.000000 3 C 2.392130 1.494405 0.000000 4 O 2.882961 2.356140 1.234343 0.000000 5 C 2.460254 1.544223 2.591784 3.716752 0.000000 6 C 3.862336 2.593599 3.193356 4.290493 1.539013 7 S 5.215360 4.196976 4.846573 6.015875 2.765555 8 C 6.608211 5.360456 5.712056 6.766486 4.181983 9 O 3.320666 2.387141 1.296234 2.228922 2.809411 10 H 1.020158 2.036503 2.551444 2.569393 3.338428 11 H 1.019720 2.041785 3.275990 3.782412 2.625110 12 H 2.109881 1.100318 2.100005 2.585365 2.150542 13 H 2.642370 2.155454 3.494662 4.502110 1.096404 14 H 2.695691 2.164349 2.857907 4.045834 1.095321 15 H 4.181269 2.867444 3.576477 4.482283 2.174547 16 H 4.203131 2.832720 2.877296 3.936755 2.178131 17 H 7.500610 6.328002 6.717215 7.804805 5.044205 18 H 6.702003 5.388246 5.446231 6.452067 4.379375 19 H 6.783116 5.476455 5.900505 6.851158 4.445405 20 H 4.080614 3.235085 1.901689 2.382838 3.753745 6 7 8 9 10 6 C 0.000000 7 S 1.823010 0.000000 8 C 2.774895 1.816954 0.000000 9 O 3.080049 4.469895 5.197020 0.000000 10 H 4.607890 6.101344 7.380653 3.675291 0.000000 11 H 4.051735 5.236005 6.728395 4.182725 1.635879 12 H 2.801313 4.501129 5.476103 3.130282 2.349885 13 H 2.150806 2.948321 4.517423 3.878423 3.551830 14 H 2.170118 2.895107 4.434851 2.729827 3.645405 15 H 1.096311 2.420195 2.973363 3.737848 4.797369 16 H 1.093687 2.402905 2.850749 2.442048 4.839211 17 H 3.747127 2.388214 1.092070 6.137851 8.323525 18 H 2.958532 2.435334 1.094121 4.754781 7.414124 19 H 2.969995 2.435327 1.093743 5.575195 7.479257 20 H 3.887046 5.220727 5.742573 0.948660 4.279814 11 12 13 14 15 11 H 0.000000 12 H 2.364622 0.000000 13 H 2.365803 2.471612 0.000000 14 H 2.977869 3.055073 1.759615 0.000000 15 H 4.249681 2.633171 2.474992 3.076091 0.000000 16 H 4.622750 3.130861 3.065350 2.551607 1.771674 17 H 7.567351 6.486698 5.277248 5.176890 3.981355 18 H 6.981965 5.577582 4.947184 4.540840 3.287767 19 H 6.840975 5.370109 4.683119 4.933105 2.750884 20 H 5.002975 3.882325 4.825135 3.635643 4.492977 16 17 18 19 20 16 H 0.000000 17 H 3.871948 0.000000 18 H 2.611507 1.775266 0.000000 19 H 3.142590 1.776504 1.786053 0.000000 20 H 3.090351 6.668078 5.149065 6.126658 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.455218 1.618603 -0.208841 2 6 0 1.508295 0.624703 0.342825 3 6 0 2.050509 -0.728488 0.014005 4 8 0 3.113594 -1.090135 0.526513 5 6 0 0.086914 0.953853 -0.163098 6 6 0 -1.020413 0.052200 0.410844 7 16 0 -2.631723 0.474756 -0.329758 8 6 0 -3.647205 -0.842189 0.402207 9 8 0 1.368516 -1.461174 -0.809572 10 1 0 3.366716 1.447872 0.216300 11 1 0 2.158693 2.544628 0.098370 12 1 0 1.500239 0.711914 1.439651 13 1 0 -0.141548 1.991601 0.107060 14 1 0 0.077349 0.901985 -1.257148 15 1 0 -1.076123 0.171175 1.499255 16 1 0 -0.808231 -0.999041 0.196313 17 1 0 -4.666686 -0.722519 0.029440 18 1 0 -3.282155 -1.830861 0.108325 19 1 0 -3.661383 -0.768911 1.493401 20 1 0 1.728684 -2.324169 -0.969179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7205699 0.5982751 0.5248959 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 539.8968730424 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.536259525 A.U. after 13 cycles Convg = 0.3303D-08 -V/T = 2.0061 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038694841 RMS 0.006426088 Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00237 0.00290 0.00724 Eigenvalues --- 0.01370 0.02069 0.03261 0.03979 0.04316 Eigenvalues --- 0.04715 0.04730 0.04798 0.05111 0.05629 Eigenvalues --- 0.07051 0.08565 0.09621 0.10067 0.11145 Eigenvalues --- 0.12391 0.13679 0.15349 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.17503 0.18794 Eigenvalues --- 0.21979 0.22017 0.24548 0.25000 0.25310 Eigenvalues --- 0.25624 0.26957 0.27429 0.29302 0.34305 Eigenvalues --- 0.34357 0.34371 0.34579 0.34720 0.34787 Eigenvalues --- 0.34801 0.34821 0.35413 0.36831 0.43900 Eigenvalues --- 0.43928 0.69724 0.85121 1.007111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.33844 -0.33844 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.12433905 RMS(Int)= 0.00362892 Iteration 2 RMS(Cart)= 0.00726734 RMS(Int)= 0.00005009 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00004914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79580 0.00030 0.00142 -0.00103 0.00039 2.79619 R2 1.92782 -0.00057 -0.00059 -0.00006 -0.00065 1.92717 R3 1.92699 -0.00068 -0.00065 -0.00012 -0.00077 1.92622 R4 2.82402 0.01639 0.00903 0.01160 0.02063 2.84465 R5 2.91816 -0.00349 -0.00300 -0.00272 -0.00571 2.91244 R6 2.07930 0.00216 0.00147 0.00147 0.00294 2.08224 R7 2.33257 -0.02161 0.00256 -0.01282 -0.01027 2.32230 R8 2.44953 0.03869 0.01561 0.00761 0.02321 2.47274 R9 2.90831 -0.00267 -0.00288 -0.00136 -0.00424 2.90407 R10 2.07190 0.00081 0.00045 0.00066 0.00110 2.07301 R11 2.06986 0.00008 0.00030 -0.00021 0.00010 2.06995 R12 3.44499 0.00476 0.00292 0.00547 0.00839 3.45338 R13 2.07173 0.00103 0.00096 0.00043 0.00138 2.07311 R14 2.06677 -0.00000 0.00080 -0.00081 -0.00002 2.06675 R15 3.43355 0.00347 0.00245 0.00355 0.00600 3.43955 R16 2.06371 0.00069 0.00045 0.00047 0.00092 2.06464 R17 2.06759 0.00059 0.00074 0.00005 0.00079 2.06838 R18 2.06687 0.00073 0.00079 0.00019 0.00098 2.06786 R19 1.79271 0.02506 0.01541 0.00292 0.01833 1.81104 A1 1.87973 0.00074 -0.00020 0.00321 0.00301 1.88274 A2 1.88768 0.00047 0.00069 0.00111 0.00179 1.88948 A3 1.86110 -0.00008 0.00020 0.00118 0.00137 1.86247 A4 1.86925 -0.00439 -0.00177 -0.01450 -0.01625 1.85300 A5 1.90051 -0.00008 -0.00091 0.00114 0.00012 1.90063 A6 1.89984 0.00470 0.00438 0.02163 0.02590 1.92574 A7 2.04304 0.00295 0.00055 0.00088 0.00138 2.04442 A8 1.86896 -0.00268 -0.00231 -0.01321 -0.01538 1.85358 A9 1.87858 -0.00015 0.00050 0.00609 0.00644 1.88503 A10 2.07880 0.00924 -0.00268 0.02054 0.01775 2.09655 A11 2.04962 -0.00806 -0.01169 -0.00162 -0.01341 2.03621 A12 2.15476 -0.00119 0.01437 -0.01903 -0.00476 2.15000 A13 1.99897 -0.00088 -0.00239 0.00106 -0.00135 1.99762 A14 1.88895 -0.00115 -0.00042 -0.00899 -0.00942 1.87953 A15 1.90201 0.00022 0.00069 0.00275 0.00343 1.90543 A16 1.88884 0.00070 0.00129 -0.00293 -0.00169 1.88714 A17 1.91609 0.00118 0.00113 0.00748 0.00860 1.92469 A18 1.86410 -0.00006 -0.00018 0.00026 0.00008 1.86418 A19 1.92693 -0.00197 -0.00232 -0.00188 -0.00420 1.92272 A20 1.92114 0.00059 0.00023 0.00021 0.00043 1.92157 A21 1.92878 0.00036 -0.00016 0.00252 0.00237 1.93115 A22 1.91055 -0.00001 0.00069 -0.00414 -0.00347 1.90708 A23 1.89081 0.00116 0.00169 0.00179 0.00348 1.89430 A24 1.88484 -0.00008 -0.00004 0.00153 0.00148 1.88633 A25 1.73384 0.00020 -0.00151 0.00214 0.00063 1.73448 A26 1.88053 -0.00135 -0.00158 -0.00197 -0.00355 1.87699 A27 1.93936 0.00038 0.00084 0.00008 0.00091 1.94027 A28 1.93971 0.00111 0.00146 0.00128 0.00273 1.94243 A29 1.89526 0.00023 -0.00002 0.00045 0.00043 1.89570 A30 1.89769 -0.00020 -0.00033 -0.00046 -0.00079 1.89689 A31 1.91011 -0.00021 -0.00043 0.00057 0.00014 1.91025 A32 2.00572 -0.02109 -0.01409 -0.04155 -0.05564 1.95008 D1 -1.02401 0.00182 0.00070 0.01631 0.01712 -1.00689 D2 3.03446 0.00114 0.00183 0.02414 0.02601 3.06047 D3 0.99108 -0.00125 -0.00068 0.00413 0.00330 0.99438 D4 -3.02922 0.00130 0.00022 0.01274 0.01307 -3.01615 D5 1.02925 0.00062 0.00135 0.02057 0.02196 1.05121 D6 -1.01413 -0.00177 -0.00116 0.00056 -0.00075 -1.01488 D7 1.14804 0.00047 0.00089 -0.00201 -0.00111 1.14693 D8 -1.98845 0.00192 0.00219 0.02198 0.02423 -1.96421 D9 -2.99686 -0.00113 -0.00137 -0.01152 -0.01290 -3.00975 D10 0.14984 0.00032 -0.00007 0.01247 0.01245 0.16229 D11 -0.88755 -0.00145 -0.00215 -0.01328 -0.01552 -0.90307 D12 2.25915 -0.00000 -0.00085 0.01071 0.00982 2.26898 D13 -3.07332 -0.00187 -0.00204 0.11022 0.10817 -2.96515 D14 -0.96476 -0.00239 -0.00228 0.10062 0.09835 -0.86640 D15 1.05624 -0.00297 -0.00235 0.09753 0.09517 1.15141 D16 1.08780 0.00193 0.00068 0.12798 0.12866 1.21646 D17 -3.08682 0.00142 0.00043 0.11838 0.11884 -2.96798 D18 -1.06583 0.00083 0.00036 0.11529 0.11566 -0.95017 D19 -1.01645 0.00357 0.00294 0.13990 0.14282 -0.87362 D20 1.09211 0.00306 0.00270 0.13030 0.13301 1.22512 D21 3.11311 0.00248 0.00262 0.12721 0.12982 -3.04025 D22 -3.10536 -0.00227 -0.00172 -0.02629 -0.02792 -3.13328 D23 0.04158 -0.00078 -0.00042 -0.00129 -0.00180 0.03978 D24 -3.08552 -0.00147 -0.00100 -0.06270 -0.06370 3.13396 D25 1.08644 -0.00056 -0.00049 -0.05644 -0.05694 1.02950 D26 -0.99398 -0.00106 -0.00049 -0.06005 -0.06055 -1.05453 D27 1.08904 0.00007 0.00016 -0.04975 -0.04958 1.03946 D28 -1.02218 0.00098 0.00067 -0.04349 -0.04282 -1.06500 D29 -3.10261 0.00048 0.00067 -0.04710 -0.04643 3.13415 D30 -0.93947 -0.00090 -0.00093 -0.05249 -0.05342 -0.99289 D31 -3.05069 0.00002 -0.00043 -0.04623 -0.04666 -3.09735 D32 1.15207 -0.00048 -0.00043 -0.04984 -0.05027 1.10180 D33 3.04383 0.00064 0.00046 0.07317 0.07361 3.11744 D34 -1.12184 0.00010 -0.00029 0.06953 0.06924 -1.05260 D35 0.92955 0.00066 0.00098 0.07008 0.07107 1.00062 D36 -3.12959 -0.00003 -0.00001 -0.00016 -0.00017 -3.12976 D37 -1.05536 -0.00037 -0.00051 -0.00079 -0.00131 -1.05667 D38 1.07622 0.00040 0.00052 0.00089 0.00142 1.07763 Item Value Threshold Converged? Maximum Force 0.038695 0.002500 NO RMS Force 0.006426 0.001667 NO Maximum Displacement 0.406701 0.010000 NO RMS Displacement 0.125570 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479678 0.000000 3 C 2.386626 1.505322 0.000000 4 O 2.885947 2.373398 1.228910 0.000000 5 C 2.458039 1.541199 2.599552 3.725887 0.000000 6 C 3.851009 2.588039 3.263971 4.346982 1.536770 7 S 5.204454 4.194121 4.920219 6.077570 2.763579 8 C 6.603931 5.367316 5.853037 6.891093 4.186663 9 O 3.306700 2.397128 1.308517 2.232215 2.810354 10 H 1.019815 2.038559 2.534681 2.563493 3.337948 11 H 1.019313 2.042931 3.274883 3.786292 2.635011 12 H 2.129986 1.101873 2.098989 2.599840 2.153879 13 H 2.587925 2.146185 3.493457 4.509147 1.096988 14 H 2.741521 2.164261 2.819290 4.012874 1.095372 15 H 4.121664 2.837554 3.640528 4.533410 2.173433 16 H 4.240281 2.855509 2.989975 4.031097 2.177860 17 H 7.494056 6.332890 6.852889 7.926274 5.046344 18 H 6.760519 5.432457 5.631164 6.619141 4.408262 19 H 6.724158 5.455482 6.034907 6.970563 4.433116 20 H 4.046271 3.235401 1.886612 2.340404 3.765886 6 7 8 9 10 6 C 0.000000 7 S 1.827449 0.000000 8 C 2.781447 1.820131 0.000000 9 O 3.210228 4.601371 5.460026 0.000000 10 H 4.597580 6.091424 7.375924 3.653900 0.000000 11 H 4.016590 5.196357 6.661898 4.177052 1.636109 12 H 2.740944 4.450803 5.386568 3.136528 2.376914 13 H 2.148011 2.916719 4.478358 3.863937 3.517534 14 H 2.174448 2.925143 4.484622 2.638629 3.675660 15 H 1.097043 2.422017 2.938618 3.878784 4.739663 16 H 1.093679 2.409645 2.898131 2.640196 4.875963 17 H 3.752521 2.388597 1.092558 6.388683 8.316632 18 H 2.966260 2.439211 1.094537 5.077337 7.470596 19 H 2.979347 2.440661 1.094263 5.848573 7.421000 20 H 4.048554 5.404366 6.094860 0.958362 4.225214 11 12 13 14 15 11 H 0.000000 12 H 2.389561 0.000000 13 H 2.325187 2.520887 0.000000 14 H 3.060512 3.057813 1.760178 0.000000 15 H 4.154440 2.543128 2.488496 3.080849 0.000000 16 H 4.631296 3.072553 3.064717 2.540043 1.773217 17 H 7.498294 6.400796 5.230637 5.228320 3.953020 18 H 6.976995 5.501118 4.935201 4.615608 3.240505 19 H 6.705729 5.252382 4.625202 4.962785 2.716404 20 H 4.979552 3.875872 4.820083 3.559083 4.668326 16 17 18 19 20 16 H 0.000000 17 H 3.911627 0.000000 18 H 2.661235 1.776276 0.000000 19 H 3.208433 1.776817 1.786903 0.000000 20 H 3.327010 7.014139 5.573635 6.494083 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.386497 1.668964 -0.149072 2 6 0 1.466199 0.623352 0.350123 3 6 0 2.120253 -0.695541 0.035909 4 8 0 3.173381 -1.008404 0.586597 5 6 0 0.063530 0.870382 -0.238765 6 6 0 -1.047789 0.009526 0.382167 7 16 0 -2.656400 0.404968 -0.389564 8 6 0 -3.713303 -0.775376 0.506328 9 8 0 1.530412 -1.444846 -0.860107 10 1 0 3.287850 1.537499 0.309517 11 1 0 2.033344 2.576084 0.153276 12 1 0 1.388387 0.674102 1.448073 13 1 0 -0.187544 1.924945 -0.070711 14 1 0 0.097483 0.721802 -1.323481 15 1 0 -1.109045 0.194371 1.461790 16 1 0 -0.841749 -1.053887 0.231058 17 1 0 -4.731895 -0.657393 0.129190 18 1 0 -3.392399 -1.806705 0.329154 19 1 0 -3.712034 -0.573040 1.581721 20 1 0 2.000845 -2.268074 -0.999556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7528465 0.5789011 0.5166463 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 537.4482009942 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.540310165 A.U. after 13 cycles Convg = 0.2850D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029064079 RMS 0.004593057 Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00236 0.00290 0.00356 0.00719 Eigenvalues --- 0.01380 0.02192 0.03398 0.03929 0.04380 Eigenvalues --- 0.04591 0.04707 0.04750 0.04833 0.05626 Eigenvalues --- 0.07077 0.08562 0.09596 0.10084 0.11124 Eigenvalues --- 0.12273 0.13098 0.13770 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16019 0.18550 0.19020 Eigenvalues --- 0.21880 0.22472 0.23643 0.25001 0.25370 Eigenvalues --- 0.25658 0.26899 0.27412 0.29407 0.34258 Eigenvalues --- 0.34320 0.34373 0.34587 0.34724 0.34778 Eigenvalues --- 0.34796 0.34827 0.35355 0.36545 0.43900 Eigenvalues --- 0.43930 0.62185 0.83740 1.012161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.60572 -0.32735 -0.27838 Cosine: 0.964 > 0.840 Length: 0.781 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.07043918 RMS(Int)= 0.00229752 Iteration 2 RMS(Cart)= 0.00515976 RMS(Int)= 0.00041172 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00041168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79619 -0.00085 0.00356 -0.00717 -0.00361 2.79258 R2 1.92717 -0.00029 -0.00177 0.00046 -0.00131 1.92586 R3 1.92622 -0.00031 -0.00198 0.00052 -0.00146 1.92476 R4 2.84465 0.01018 0.03358 0.01575 0.04933 2.89397 R5 2.91244 -0.00333 -0.01045 -0.00963 -0.02008 2.89236 R6 2.08224 0.00163 0.00521 0.00306 0.00827 2.09051 R7 2.32230 -0.01675 -0.00025 -0.02986 -0.03012 2.29219 R8 2.47274 0.02906 0.05048 0.01392 0.06440 2.53713 R9 2.90407 -0.00269 -0.00930 -0.00643 -0.01573 2.88834 R10 2.07301 0.00054 0.00172 0.00109 0.00281 2.07582 R11 2.06995 -0.00041 0.00077 -0.00255 -0.00179 2.06816 R12 3.45338 0.00302 0.01189 0.00846 0.02036 3.47373 R13 2.07311 0.00039 0.00307 -0.00090 0.00217 2.07528 R14 2.06675 0.00105 0.00186 0.00266 0.00452 2.07127 R15 3.43955 0.00217 0.00936 0.00502 0.01438 3.45393 R16 2.06464 0.00038 0.00161 0.00038 0.00198 2.06662 R17 2.06838 0.00020 0.00220 -0.00107 0.00114 2.06951 R18 2.06786 0.00038 0.00245 -0.00046 0.00199 2.06985 R19 1.81104 0.01588 0.04707 -0.00222 0.04485 1.85589 A1 1.88274 0.00074 0.00136 0.00950 0.01080 1.89354 A2 1.88948 0.00064 0.00269 0.00572 0.00835 1.89783 A3 1.86247 -0.00021 0.00129 0.00241 0.00358 1.86604 A4 1.85300 -0.00142 -0.01397 -0.01556 -0.02928 1.82372 A5 1.90063 0.00124 -0.00205 0.01452 0.01081 1.91144 A6 1.92574 0.00220 0.02592 0.03930 0.06405 1.98979 A7 2.04442 -0.00145 0.00213 -0.03097 -0.02910 2.01532 A8 1.85358 -0.00114 -0.01471 -0.02375 -0.03748 1.81610 A9 1.88503 0.00075 0.00507 0.01978 0.02274 1.90777 A10 2.09655 0.00692 0.00450 0.04637 0.05059 2.14714 A11 2.03621 -0.00708 -0.03541 -0.00778 -0.04347 1.99274 A12 2.15000 0.00017 0.03066 -0.03708 -0.00670 2.14330 A13 1.99762 -0.00369 -0.00640 -0.02040 -0.02682 1.97080 A14 1.87953 0.00033 -0.00668 0.00412 -0.00241 1.87712 A15 1.90543 0.00126 0.00368 0.00026 0.00394 1.90937 A16 1.88714 0.00192 0.00198 0.01832 0.02011 1.90726 A17 1.92469 0.00094 0.00785 -0.00351 0.00421 1.92890 A18 1.86418 -0.00059 -0.00038 0.00313 0.00262 1.86681 A19 1.92272 -0.00111 -0.00796 -0.00065 -0.00863 1.91409 A20 1.92157 0.00057 0.00081 0.00295 0.00370 1.92527 A21 1.93115 -0.00028 0.00107 -0.00191 -0.00081 1.93034 A22 1.90708 -0.00010 -0.00050 -0.00691 -0.00745 1.89963 A23 1.89430 0.00099 0.00605 0.00494 0.01101 1.90530 A24 1.88633 -0.00003 0.00080 0.00156 0.00235 1.88868 A25 1.73448 0.00013 -0.00314 0.00485 0.00171 1.73618 A26 1.87699 -0.00099 -0.00583 -0.00394 -0.00977 1.86722 A27 1.94027 0.00035 0.00251 0.00068 0.00316 1.94343 A28 1.94243 0.00048 0.00505 -0.00069 0.00434 1.94677 A29 1.89570 0.00015 0.00023 0.00092 0.00115 1.89684 A30 1.89689 0.00003 -0.00126 0.00079 -0.00046 1.89643 A31 1.91025 -0.00005 -0.00092 0.00220 0.00124 1.91148 A32 1.95008 -0.01357 -0.06658 -0.06980 -0.13638 1.81371 D1 -1.00689 0.00021 0.01200 0.03595 0.04845 -0.95845 D2 3.06047 0.00213 0.02001 0.07496 0.09563 -3.12708 D3 0.99438 -0.00083 0.00041 0.01890 0.01827 1.01265 D4 -3.01615 -0.00026 0.00843 0.02531 0.03416 -2.98199 D5 1.05121 0.00166 0.01644 0.06432 0.08135 1.13256 D6 -1.01488 -0.00130 -0.00316 0.00826 0.00399 -1.01090 D7 1.14693 0.00044 0.00140 0.00912 0.01067 1.15760 D8 -1.96421 0.00009 0.01978 -0.04381 -0.02436 -1.98857 D9 -3.00975 -0.00002 -0.01100 -0.00458 -0.01527 -3.02502 D10 0.16229 -0.00036 0.00738 -0.05751 -0.05030 0.11199 D11 -0.90307 -0.00086 -0.01442 -0.01712 -0.03129 -0.93435 D12 2.26898 -0.00120 0.00396 -0.07006 -0.06632 2.20266 D13 -2.96515 -0.00225 0.06077 -0.17327 -0.11270 -3.07785 D14 -0.86640 -0.00193 0.05426 -0.16004 -0.10585 -0.97225 D15 1.15141 -0.00178 0.05215 -0.15399 -0.10201 1.04940 D16 1.21646 -0.00035 0.07951 -0.14262 -0.06319 1.15327 D17 -2.96798 -0.00002 0.07299 -0.12939 -0.05634 -3.02433 D18 -0.95017 0.00012 0.07089 -0.12334 -0.05250 -1.00267 D19 -0.87362 0.00153 0.09337 -0.10627 -0.01279 -0.88642 D20 1.22512 0.00186 0.08686 -0.09304 -0.00595 1.21917 D21 -3.04025 0.00200 0.08475 -0.08699 -0.00210 -3.04236 D22 -3.13328 -0.00091 -0.02093 -0.00323 -0.02488 3.12503 D23 0.03978 -0.00139 -0.00207 -0.05955 -0.06092 -0.02114 D24 3.13396 -0.00047 -0.04091 -0.03018 -0.07116 3.06280 D25 1.02950 0.00001 -0.03564 -0.02306 -0.05878 0.97073 D26 -1.05453 -0.00013 -0.03783 -0.02567 -0.06356 -1.11810 D27 1.03946 0.00011 -0.02965 -0.03544 -0.06497 0.97449 D28 -1.06500 0.00059 -0.02438 -0.02831 -0.05258 -1.11758 D29 3.13415 0.00044 -0.02657 -0.03092 -0.05737 3.07678 D30 -0.99289 -0.00081 -0.03453 -0.04781 -0.08239 -1.07527 D31 -3.09735 -0.00033 -0.02926 -0.04068 -0.07000 3.11584 D32 1.10180 -0.00047 -0.03145 -0.04329 -0.07479 1.02702 D33 3.11744 0.00003 0.04565 0.03049 0.07607 -3.08967 D34 -1.05260 -0.00003 0.04126 0.02930 0.07060 -0.98200 D35 1.00062 0.00043 0.04533 0.03011 0.07547 1.07608 D36 -3.12976 -0.00004 -0.00013 -0.00614 -0.00628 -3.13603 D37 -1.05667 -0.00026 -0.00199 -0.00706 -0.00908 -1.06575 D38 1.07763 0.00026 0.00207 -0.00425 -0.00215 1.07549 Item Value Threshold Converged? Maximum Force 0.029064 0.002500 NO RMS Force 0.004593 0.001667 NO Maximum Displacement 0.255201 0.010000 NO RMS Displacement 0.071561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477768 0.000000 3 C 2.379427 1.531424 0.000000 4 O 2.911681 2.416851 1.212973 0.000000 5 C 2.457189 1.530571 2.589180 3.723112 0.000000 6 C 3.833718 2.549669 3.172924 4.261375 1.528445 7 S 5.202885 4.168229 4.879589 6.028606 2.758006 8 C 6.599935 5.341079 5.801568 6.821586 4.188738 9 O 3.313154 2.414931 1.342593 2.244623 2.747812 10 H 1.019119 2.043950 2.501190 2.574015 3.339249 11 H 1.018541 2.046523 3.277324 3.812422 2.682523 12 H 2.176647 1.106251 2.095685 2.635458 2.164737 13 H 2.634695 2.136185 3.498140 4.533651 1.098475 14 H 2.697196 2.157117 2.820867 4.001265 1.094424 15 H 4.117736 2.772487 3.499157 4.402198 2.169657 16 H 4.201112 2.841750 2.892964 3.932141 2.171731 17 H 7.487009 6.303464 6.811930 7.865585 5.042074 18 H 6.782750 5.449798 5.614699 6.577030 4.440513 19 H 6.699097 5.395766 5.943489 6.865094 4.417591 20 H 4.000716 3.223395 1.844281 2.237010 3.723692 6 7 8 9 10 6 C 0.000000 7 S 1.838221 0.000000 8 C 2.797493 1.827741 0.000000 9 O 3.012532 4.470939 5.315889 0.000000 10 H 4.579784 6.089695 7.370354 3.645373 0.000000 11 H 4.076831 5.258948 6.722338 4.193010 1.637103 12 H 2.724204 4.421297 5.341126 3.118761 2.447064 13 H 2.156711 2.890455 4.451065 3.821025 3.574238 14 H 2.169449 2.960469 4.534851 2.608798 3.622431 15 H 1.098194 2.426716 2.910000 3.642233 4.738090 16 H 1.096070 2.429683 2.965554 2.388039 4.831548 17 H 3.765068 2.388376 1.093608 6.263672 8.308682 18 H 2.989061 2.448968 1.095138 4.959330 7.487187 19 H 2.997211 2.451634 1.095317 5.670695 7.398014 20 H 3.892853 5.332369 6.007720 0.982096 4.136974 11 12 13 14 15 11 H 0.000000 12 H 2.449777 0.000000 13 H 2.424827 2.528995 0.000000 14 H 3.055795 3.067148 1.762327 0.000000 15 H 4.244049 2.487224 2.522692 3.079097 0.000000 16 H 4.668043 3.097841 3.071575 2.508878 1.777597 17 H 7.550364 6.347785 5.188026 5.280131 3.928358 18 H 7.060759 5.500149 4.938641 4.690263 3.205180 19 H 6.749491 5.170653 4.584249 4.991566 2.689622 20 H 4.948707 3.822297 4.791099 3.558088 4.445066 16 17 18 19 20 16 H 0.000000 17 H 3.971585 0.000000 18 H 2.739839 1.778349 0.000000 19 H 3.289512 1.778231 1.789037 0.000000 20 H 3.129229 6.955283 5.513205 6.358573 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.418162 1.655217 -0.127914 2 6 0 1.460056 0.653709 0.384740 3 6 0 2.096074 -0.696267 0.040782 4 8 0 3.128550 -1.087636 0.542905 5 6 0 0.080048 0.906126 -0.227232 6 6 0 -0.994355 -0.033604 0.319312 7 16 0 -2.633269 0.432784 -0.370253 8 6 0 -3.685658 -0.771776 0.514139 9 8 0 1.408694 -1.413812 -0.862100 10 1 0 3.333271 1.464519 0.278056 11 1 0 2.134742 2.576962 0.199932 12 1 0 1.373611 0.636779 1.487478 13 1 0 -0.197526 1.944681 -0.001393 14 1 0 0.144669 0.822602 -1.316549 15 1 0 -1.038267 0.033611 1.414567 16 1 0 -0.772348 -1.072216 0.048447 17 1 0 -4.713737 -0.602035 0.182144 18 1 0 -3.403935 -1.801665 0.270647 19 1 0 -3.639158 -0.626316 1.598758 20 1 0 1.948898 -2.225540 -0.979530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7425606 0.5918629 0.5248580 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 538.9512429203 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.543138364 A.U. after 13 cycles Convg = 0.4448D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007949796 RMS 0.001906370 Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.65D-01 RLast= 4.21D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00242 0.00290 0.00371 0.00724 Eigenvalues --- 0.01389 0.02260 0.03610 0.03934 0.04563 Eigenvalues --- 0.04742 0.04752 0.04883 0.05172 0.05628 Eigenvalues --- 0.07166 0.08301 0.09553 0.10134 0.11072 Eigenvalues --- 0.12252 0.13584 0.15394 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16433 0.18168 0.18465 Eigenvalues --- 0.22019 0.23100 0.24315 0.25002 0.25495 Eigenvalues --- 0.25679 0.27002 0.27423 0.30220 0.34093 Eigenvalues --- 0.34315 0.34374 0.34585 0.34724 0.34767 Eigenvalues --- 0.34795 0.34853 0.35188 0.36006 0.43901 Eigenvalues --- 0.43940 0.60153 0.83281 1.011211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.925 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.75673 0.24327 Cosine: 0.925 > 0.500 Length: 1.081 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08823387 RMS(Int)= 0.00231870 Iteration 2 RMS(Cart)= 0.00354020 RMS(Int)= 0.00008510 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00008507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79258 -0.00263 0.00088 -0.00801 -0.00713 2.78544 R2 1.92586 0.00027 0.00032 0.00015 0.00047 1.92633 R3 1.92476 0.00062 0.00036 0.00077 0.00112 1.92589 R4 2.89397 0.00202 -0.01200 0.01785 0.00585 2.89982 R5 2.89236 0.00318 0.00489 0.00102 0.00591 2.89827 R6 2.09051 -0.00041 -0.00201 0.00186 -0.00016 2.09035 R7 2.29219 -0.00070 0.00733 -0.01026 -0.00294 2.28925 R8 2.53713 0.00795 -0.01567 0.02732 0.01165 2.54879 R9 2.88834 0.00288 0.00383 0.00151 0.00533 2.89368 R10 2.07582 -0.00014 -0.00068 0.00052 -0.00016 2.07566 R11 2.06816 -0.00019 0.00044 -0.00156 -0.00112 2.06704 R12 3.47373 -0.00015 -0.00495 0.00537 0.00042 3.47415 R13 2.07528 -0.00022 -0.00053 -0.00021 -0.00074 2.07455 R14 2.07127 -0.00240 -0.00110 -0.00238 -0.00348 2.06780 R15 3.45393 -0.00072 -0.00350 0.00197 -0.00153 3.45240 R16 2.06662 -0.00025 -0.00048 -0.00004 -0.00053 2.06609 R17 2.06951 -0.00041 -0.00028 -0.00077 -0.00105 2.06846 R18 2.06985 -0.00042 -0.00048 -0.00043 -0.00091 2.06894 R19 1.85589 -0.00341 -0.01091 0.00966 -0.00125 1.85464 A1 1.89354 0.00020 -0.00263 0.00510 0.00248 1.89602 A2 1.89783 0.00109 -0.00203 0.00901 0.00698 1.90481 A3 1.86604 -0.00058 -0.00087 -0.00148 -0.00233 1.86371 A4 1.82372 -0.00130 0.00712 -0.00415 0.00288 1.82660 A5 1.91144 0.00003 -0.00263 0.00638 0.00402 1.91546 A6 1.98979 -0.00105 -0.01558 -0.00475 -0.02011 1.96969 A7 2.01532 0.00309 0.00708 0.00284 0.00993 2.02525 A8 1.81610 0.00062 0.00912 0.00122 0.01018 1.82628 A9 1.90777 -0.00130 -0.00553 -0.00204 -0.00721 1.90056 A10 2.14714 -0.00246 -0.01231 0.00813 -0.00440 2.14273 A11 1.99274 0.00611 0.01058 0.00141 0.01176 2.00450 A12 2.14330 -0.00364 0.00163 -0.00940 -0.00800 2.13530 A13 1.97080 0.00532 0.00652 0.00464 0.01114 1.98194 A14 1.87712 -0.00126 0.00059 -0.00397 -0.00339 1.87373 A15 1.90937 -0.00222 -0.00096 -0.00122 -0.00225 1.90712 A16 1.90726 -0.00273 -0.00489 -0.00539 -0.01023 1.89702 A17 1.92890 -0.00025 -0.00102 0.00683 0.00581 1.93471 A18 1.86681 0.00087 -0.00064 -0.00155 -0.00216 1.86465 A19 1.91409 0.00071 0.00210 -0.00043 0.00167 1.91577 A20 1.92527 0.00019 -0.00090 0.00373 0.00284 1.92811 A21 1.93034 0.00016 0.00020 -0.00019 0.00001 1.93035 A22 1.89963 -0.00070 0.00181 -0.00678 -0.00497 1.89467 A23 1.90530 -0.00057 -0.00268 0.00067 -0.00201 1.90329 A24 1.88868 0.00019 -0.00057 0.00289 0.00231 1.89099 A25 1.73618 0.00053 -0.00042 0.00192 0.00150 1.73769 A26 1.86722 0.00022 0.00238 -0.00213 0.00025 1.86747 A27 1.94343 -0.00009 -0.00077 0.00086 0.00010 1.94353 A28 1.94677 -0.00061 -0.00106 -0.00235 -0.00341 1.94336 A29 1.89684 0.00003 -0.00028 0.00071 0.00043 1.89727 A30 1.89643 0.00022 0.00011 0.00144 0.00155 1.89798 A31 1.91148 0.00025 -0.00030 0.00149 0.00119 1.91267 A32 1.81371 0.00729 0.03318 -0.00513 0.02804 1.84175 D1 -0.95845 0.00106 -0.01179 0.01503 0.00317 -0.95528 D2 -3.12708 -0.00187 -0.02326 0.01060 -0.01279 -3.13987 D3 1.01265 0.00054 -0.00444 0.01179 0.00753 1.02018 D4 -2.98199 0.00106 -0.00831 0.00919 0.00081 -2.98118 D5 1.13256 -0.00188 -0.01979 0.00476 -0.01515 1.11741 D6 -1.01090 0.00054 -0.00097 0.00595 0.00517 -1.00572 D7 1.15760 -0.00167 -0.00260 -0.03453 -0.03716 1.12044 D8 -1.98857 0.00036 0.00593 -0.00068 0.00531 -1.98326 D9 -3.02502 -0.00075 0.00371 -0.02783 -0.02420 -3.04922 D10 0.11199 0.00127 0.01224 0.00602 0.01828 0.13026 D11 -0.93435 -0.00020 0.00761 -0.02792 -0.02035 -0.95470 D12 2.20266 0.00182 0.01613 0.00593 0.02212 2.22478 D13 -3.07785 0.00250 0.02742 0.11954 0.14700 -2.93084 D14 -0.97225 0.00154 0.02575 0.11298 0.13876 -0.83350 D15 1.04940 0.00072 0.02482 0.10835 0.13322 1.18262 D16 1.15327 0.00214 0.01537 0.11841 0.13377 1.28704 D17 -3.02433 0.00117 0.01371 0.11185 0.12553 -2.89880 D18 -1.00267 0.00036 0.01277 0.10722 0.11999 -0.88268 D19 -0.88642 0.00031 0.00311 0.11650 0.11959 -0.76682 D20 1.21917 -0.00066 0.00145 0.10994 0.11135 1.33052 D21 -3.04236 -0.00147 0.00051 0.10531 0.10581 -2.93655 D22 3.12503 -0.00124 0.00605 -0.03573 -0.02953 3.09550 D23 -0.02114 0.00079 0.01482 -0.00191 0.01275 -0.00838 D24 3.06280 -0.00036 0.01731 -0.02050 -0.00321 3.05959 D25 0.97073 -0.00005 0.01430 -0.01419 0.00010 0.97083 D26 -1.11810 -0.00051 0.01546 -0.02006 -0.00462 -1.12271 D27 0.97449 -0.00033 0.01580 -0.01479 0.00100 0.97549 D28 -1.11758 -0.00002 0.01279 -0.00847 0.00431 -1.11328 D29 3.07678 -0.00048 0.01396 -0.01435 -0.00041 3.07637 D30 -1.07527 0.00040 0.02004 -0.01367 0.00641 -1.06887 D31 3.11584 0.00071 0.01703 -0.00735 0.00971 3.12555 D32 1.02702 0.00025 0.01819 -0.01323 0.00500 1.03201 D33 -3.08967 -0.00020 -0.01851 -0.08139 -0.09988 3.09364 D34 -0.98200 0.00002 -0.01717 -0.08128 -0.09846 -1.08046 D35 1.07608 -0.00049 -0.01836 -0.08131 -0.09967 0.97642 D36 -3.13603 -0.00005 0.00153 -0.01102 -0.00949 3.13766 D37 -1.06575 0.00007 0.00221 -0.01098 -0.00876 -1.07452 D38 1.07549 -0.00011 0.00052 -0.01012 -0.00960 1.06589 Item Value Threshold Converged? Maximum Force 0.007950 0.002500 NO RMS Force 0.001906 0.001667 NO Maximum Displacement 0.250061 0.010000 NO RMS Displacement 0.087899 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473993 0.000000 3 C 2.381601 1.534518 0.000000 4 O 2.894207 2.415498 1.211419 0.000000 5 C 2.460193 1.533698 2.602537 3.732479 0.000000 6 C 3.833085 2.564021 3.276587 4.358399 1.531267 7 S 5.196445 4.179546 4.955988 6.104999 2.761999 8 C 6.601160 5.360930 5.894497 6.927929 4.193184 9 O 3.324566 2.431752 1.348760 2.243875 2.783978 10 H 1.019370 2.042539 2.503661 2.553849 3.343363 11 H 1.019135 2.048476 3.282852 3.800367 2.684197 12 H 2.159354 1.106168 2.106251 2.650063 2.162079 13 H 2.575828 2.136300 3.497475 4.529529 1.098390 14 H 2.762510 2.157769 2.784781 3.967383 1.093829 15 H 4.077523 2.791639 3.638806 4.541959 2.173908 16 H 4.244519 2.859184 3.023718 4.055993 2.172840 17 H 7.484989 6.321234 6.897745 7.964853 5.046079 18 H 6.779952 5.452675 5.696441 6.680228 4.419673 19 H 6.707673 5.434035 6.054503 6.990448 4.443858 20 H 4.015037 3.248794 1.868409 2.260905 3.760798 6 7 8 9 10 6 C 0.000000 7 S 1.838443 0.000000 8 C 2.798827 1.826932 0.000000 9 O 3.208251 4.622711 5.486537 0.000000 10 H 4.583895 6.087454 7.378054 3.653360 0.000000 11 H 4.030309 5.213875 6.683332 4.209761 1.636364 12 H 2.686867 4.404311 5.335600 3.147315 2.431394 13 H 2.151572 2.886505 4.480640 3.833888 3.529707 14 H 2.175677 2.966441 4.507250 2.550421 3.674930 15 H 1.097804 2.422730 2.961311 3.879004 4.707558 16 H 1.094230 2.427026 2.910992 2.654966 4.877415 17 H 3.766015 2.387658 1.093329 6.422252 8.312761 18 H 2.995241 2.447906 1.094583 5.119629 7.494252 19 H 2.990515 2.447960 1.094835 5.858455 7.411250 20 H 4.101076 5.500145 6.211763 0.981432 4.151399 11 12 13 14 15 11 H 0.000000 12 H 2.433607 0.000000 13 H 2.369282 2.568790 0.000000 14 H 3.142613 3.058254 1.760373 0.000000 15 H 4.135639 2.460438 2.517006 3.084796 0.000000 16 H 4.661704 3.029888 3.066534 2.517024 1.777273 17 H 7.509396 6.344154 5.213258 5.255793 3.966115 18 H 7.019218 5.476085 4.941481 4.620826 3.286480 19 H 6.715655 5.185123 4.653242 4.986641 2.735174 20 H 4.967533 3.867207 4.804001 3.496802 4.713321 16 17 18 19 20 16 H 0.000000 17 H 3.929486 0.000000 18 H 2.689277 1.777944 0.000000 19 H 3.203569 1.778601 1.788941 0.000000 20 H 3.412662 7.145816 5.717084 6.582370 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.364722 1.684265 -0.129283 2 6 0 1.439884 0.646706 0.361432 3 6 0 2.149954 -0.680004 0.060793 4 8 0 3.198145 -0.995055 0.580001 5 6 0 0.061365 0.833918 -0.284220 6 6 0 -1.040608 -0.002328 0.372382 7 16 0 -2.665194 0.404748 -0.385828 8 6 0 -3.726077 -0.777480 0.516694 9 8 0 1.541255 -1.452143 -0.862484 10 1 0 3.274415 1.543178 0.308518 11 1 0 2.031470 2.598799 0.172721 12 1 0 1.324853 0.659186 1.461532 13 1 0 -0.201555 1.896477 -0.193119 14 1 0 0.130982 0.615334 -1.353724 15 1 0 -1.094167 0.209831 1.448158 16 1 0 -0.842988 -1.070569 0.241434 17 1 0 -4.747010 -0.632743 0.153214 18 1 0 -3.426867 -1.811893 0.320288 19 1 0 -3.706262 -0.588056 1.594835 20 1 0 2.124874 -2.232654 -0.978246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7509689 0.5752291 0.5140192 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.0384092749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.543762452 A.U. after 12 cycles Convg = 0.8265D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004156665 RMS 0.000741767 Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.32D-01 RLast= 4.26D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00255 0.00290 0.00408 0.00724 Eigenvalues --- 0.01371 0.02414 0.03690 0.03932 0.04509 Eigenvalues --- 0.04624 0.04742 0.04891 0.05277 0.05628 Eigenvalues --- 0.07179 0.08421 0.09573 0.10139 0.11103 Eigenvalues --- 0.12438 0.13647 0.15648 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16372 0.18334 0.18906 Eigenvalues --- 0.22027 0.23215 0.24304 0.25001 0.25517 Eigenvalues --- 0.25776 0.27026 0.27446 0.31353 0.34037 Eigenvalues --- 0.34313 0.34374 0.34571 0.34632 0.34726 Eigenvalues --- 0.34794 0.34806 0.35187 0.37256 0.43902 Eigenvalues --- 0.43956 0.58881 0.80289 1.013531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.76337 0.18173 -0.01500 0.08279 -0.01289 Cosine: 0.926 > 0.670 Length: 1.106 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02893551 RMS(Int)= 0.00033753 Iteration 2 RMS(Cart)= 0.00054210 RMS(Int)= 0.00002679 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78544 -0.00096 0.00201 -0.00397 -0.00196 2.78349 R2 1.92633 -0.00013 -0.00006 -0.00014 -0.00020 1.92613 R3 1.92589 -0.00018 -0.00020 -0.00005 -0.00025 1.92563 R4 2.89982 -0.00242 -0.00456 -0.00045 -0.00500 2.89481 R5 2.89827 0.00026 -0.00022 0.00269 0.00247 2.90074 R6 2.09035 -0.00015 -0.00046 -0.00018 -0.00065 2.08971 R7 2.28925 0.00154 0.00334 -0.00140 0.00195 2.29120 R8 2.54879 0.00171 -0.00623 0.00614 -0.00009 2.54870 R9 2.89368 -0.00022 -0.00041 0.00132 0.00091 2.89458 R10 2.07566 -0.00006 -0.00014 -0.00006 -0.00020 2.07545 R11 2.06704 -0.00009 0.00039 -0.00035 0.00005 2.06708 R12 3.47415 -0.00040 -0.00149 0.00007 -0.00141 3.47274 R13 2.07455 -0.00033 0.00006 -0.00071 -0.00065 2.07390 R14 2.06780 0.00046 0.00066 -0.00072 -0.00006 2.06773 R15 3.45240 -0.00032 -0.00058 -0.00066 -0.00124 3.45116 R16 2.06609 -0.00011 -0.00000 -0.00027 -0.00027 2.06583 R17 2.06846 -0.00007 0.00021 -0.00035 -0.00014 2.06832 R18 2.06894 -0.00013 0.00012 -0.00046 -0.00034 2.06860 R19 1.85464 -0.00416 -0.00178 -0.00350 -0.00528 1.84935 A1 1.89602 -0.00002 -0.00141 0.00107 -0.00033 1.89569 A2 1.90481 -0.00029 -0.00216 0.00081 -0.00134 1.90347 A3 1.86371 0.00019 0.00028 0.00076 0.00107 1.86478 A4 1.82660 0.00104 0.00187 0.00105 0.00290 1.82951 A5 1.91546 0.00014 -0.00165 0.00107 -0.00047 1.91499 A6 1.96969 -0.00031 -0.00010 -0.00138 -0.00139 1.96829 A7 2.02525 -0.00151 -0.00079 -0.00062 -0.00140 2.02385 A8 1.82628 0.00008 0.00047 -0.00045 -0.00004 1.82624 A9 1.90056 0.00052 0.00006 0.00018 0.00037 1.90094 A10 2.14273 -0.00022 -0.00327 0.00091 -0.00233 2.14040 A11 2.00450 -0.00142 -0.00072 -0.00006 -0.00076 2.00374 A12 2.13530 0.00167 0.00415 -0.00067 0.00350 2.13880 A13 1.98194 -0.00089 -0.00133 0.00282 0.00150 1.98344 A14 1.87373 0.00016 0.00155 -0.00151 0.00003 1.87375 A15 1.90712 0.00064 0.00015 0.00048 0.00064 1.90776 A16 1.89702 0.00074 0.00157 0.00021 0.00179 1.89881 A17 1.93471 -0.00045 -0.00208 -0.00192 -0.00400 1.93070 A18 1.86465 -0.00014 0.00034 -0.00023 0.00011 1.86476 A19 1.91577 0.00023 0.00012 0.00087 0.00099 1.91676 A20 1.92811 -0.00029 -0.00088 0.00008 -0.00080 1.92731 A21 1.93035 0.00001 -0.00014 0.00009 -0.00005 1.93030 A22 1.89467 0.00034 0.00190 0.00157 0.00347 1.89814 A23 1.90329 -0.00033 -0.00019 -0.00345 -0.00365 1.89965 A24 1.89099 0.00004 -0.00078 0.00082 0.00004 1.89103 A25 1.73769 -0.00008 -0.00066 0.00053 -0.00013 1.73756 A26 1.86747 0.00003 0.00056 -0.00012 0.00044 1.86790 A27 1.94353 -0.00024 -0.00017 -0.00116 -0.00132 1.94220 A28 1.94336 0.00013 0.00054 0.00011 0.00064 1.94400 A29 1.89727 0.00010 -0.00020 0.00067 0.00047 1.89774 A30 1.89798 -0.00008 -0.00032 -0.00017 -0.00049 1.89749 A31 1.91267 0.00007 -0.00041 0.00068 0.00028 1.91295 A32 1.84175 0.00113 0.00322 0.00596 0.00918 1.85093 D1 -0.95528 -0.00050 -0.00453 0.00399 -0.00057 -0.95585 D2 -3.13987 0.00060 -0.00384 0.00347 -0.00042 -3.14029 D3 1.02018 0.00004 -0.00309 0.00341 0.00039 1.02057 D4 -2.98118 -0.00055 -0.00296 0.00205 -0.00092 -2.98210 D5 1.11741 0.00055 -0.00227 0.00153 -0.00078 1.11663 D6 -1.00572 -0.00001 -0.00152 0.00147 0.00003 -1.00569 D7 1.12044 0.00013 0.00838 -0.01679 -0.00839 1.11205 D8 -1.98326 -0.00080 -0.00138 -0.02189 -0.02329 -2.00654 D9 -3.04922 0.00016 0.00732 -0.01504 -0.00772 -3.05694 D10 0.13026 -0.00078 -0.00244 -0.02015 -0.02261 0.10765 D11 -0.95470 -0.00001 0.00739 -0.01550 -0.00809 -0.96280 D12 2.22478 -0.00095 -0.00237 -0.02060 -0.02299 2.20179 D13 -2.93084 -0.00058 -0.03638 0.00338 -0.03299 -2.96383 D14 -0.83350 -0.00009 -0.03414 0.00434 -0.02980 -0.86330 D15 1.18262 0.00016 -0.03283 0.00349 -0.02933 1.15329 D16 1.28704 -0.00102 -0.03711 0.00163 -0.03547 1.25157 D17 -2.89880 -0.00053 -0.03487 0.00259 -0.03229 -2.93108 D18 -0.88268 -0.00028 -0.03356 0.00175 -0.03181 -0.91449 D19 -0.76682 -0.00053 -0.03726 0.00248 -0.03479 -0.80162 D20 1.33052 -0.00004 -0.03503 0.00343 -0.03161 1.29892 D21 -2.93655 0.00021 -0.03371 0.00259 -0.03113 -2.96768 D22 3.09550 0.00054 0.01012 -0.00025 0.00983 3.10532 D23 -0.00838 -0.00035 0.00041 -0.00537 -0.00491 -0.01330 D24 3.05959 0.00035 0.00901 -0.00530 0.00371 3.06330 D25 0.97083 -0.00004 0.00713 -0.00785 -0.00071 0.97012 D26 -1.12271 0.00009 0.00876 -0.00898 -0.00021 -1.12292 D27 0.97549 0.00020 0.00681 -0.00533 0.00148 0.97697 D28 -1.11328 -0.00019 0.00493 -0.00787 -0.00294 -1.11622 D29 3.07637 -0.00006 0.00656 -0.00900 -0.00244 3.07393 D30 -1.06887 0.00019 0.00664 -0.00406 0.00258 -1.06629 D31 3.12555 -0.00021 0.00476 -0.00660 -0.00184 3.12371 D32 1.03201 -0.00007 0.00639 -0.00774 -0.00135 1.03067 D33 3.09364 0.00015 0.01436 0.04659 0.06095 -3.12860 D34 -1.08046 0.00015 0.01455 0.04818 0.06273 -1.01773 D35 0.97642 0.00021 0.01458 0.04811 0.06269 1.03911 D36 3.13766 0.00001 0.00260 0.00073 0.00333 3.14099 D37 -1.07452 0.00001 0.00261 0.00081 0.00342 -1.07109 D38 1.06589 0.00001 0.00235 0.00095 0.00329 1.06918 Item Value Threshold Converged? Maximum Force 0.004157 0.002500 NO RMS Force 0.000742 0.001667 YES Maximum Displacement 0.116191 0.010000 NO RMS Displacement 0.028957 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472958 0.000000 3 C 2.381334 1.531870 0.000000 4 O 2.889511 2.412459 1.212449 0.000000 5 C 2.460023 1.535004 2.600264 3.731165 0.000000 6 C 3.837229 2.566777 3.256413 4.345602 1.531747 7 S 5.200765 4.181965 4.941136 6.094841 2.762685 8 C 6.600530 5.360750 5.889607 6.926889 4.193641 9 O 3.334890 2.428839 1.348714 2.246872 2.777517 10 H 1.019264 2.041320 2.504526 2.549043 3.343300 11 H 1.019001 2.046533 3.281259 3.795749 2.682168 12 H 2.157204 1.105826 2.103695 2.648814 2.163246 13 H 2.588485 2.137383 3.498116 4.529263 1.098283 14 H 2.749032 2.159405 2.796058 3.975975 1.093853 15 H 4.091487 2.793381 3.609007 4.520030 2.173491 16 H 4.240017 2.862073 2.999362 4.041864 2.173204 17 H 7.485120 6.321495 6.893059 7.963732 5.046771 18 H 6.792153 5.463220 5.702814 6.688057 4.435151 19 H 6.690620 5.420948 6.043333 6.985232 4.428504 20 H 4.028954 3.247843 1.872599 2.273037 3.752469 6 7 8 9 10 6 C 0.000000 7 S 1.837695 0.000000 8 C 2.797599 1.826276 0.000000 9 O 3.154428 4.581632 5.461479 0.000000 10 H 4.587874 6.091418 7.376712 3.664925 0.000000 11 H 4.042959 5.225108 6.680908 4.215999 1.636820 12 H 2.703740 4.415170 5.335001 3.136867 2.428891 13 H 2.153235 2.889992 4.462755 3.835747 3.538761 14 H 2.173235 2.962804 4.525589 2.575147 3.665285 15 H 1.097459 2.424550 2.928416 3.811158 4.719952 16 H 1.094197 2.423467 2.940377 2.579241 4.874373 17 H 3.764888 2.387321 1.093188 6.398829 8.312135 18 H 2.991073 2.446247 1.094508 5.107802 7.503855 19 H 2.991605 2.447724 1.094657 5.828539 7.395135 20 H 4.042863 5.449375 6.177838 0.978635 4.169700 11 12 13 14 15 11 H 0.000000 12 H 2.430098 0.000000 13 H 2.378094 2.556905 0.000000 14 H 3.121676 3.061537 1.760378 0.000000 15 H 4.164228 2.475479 2.519178 3.082423 0.000000 16 H 4.666708 3.057527 3.067637 2.513494 1.776992 17 H 7.507923 6.343898 5.198027 5.271936 3.941083 18 H 7.028600 5.480791 4.939770 4.665173 3.235573 19 H 6.693355 5.172312 4.608474 4.988940 2.702835 20 H 4.977544 3.860125 4.804590 3.515909 4.639397 16 17 18 19 20 16 H 0.000000 17 H 3.951154 0.000000 18 H 2.716102 1.778070 0.000000 19 H 3.251306 1.778030 1.788910 0.000000 20 H 3.331338 7.112480 5.693667 6.548048 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.374277 1.682520 -0.123632 2 6 0 1.446541 0.648041 0.365004 3 6 0 2.143283 -0.680764 0.056047 4 8 0 3.196321 -1.000694 0.564759 5 6 0 0.065373 0.847109 -0.274516 6 6 0 -1.031746 -0.019963 0.350597 7 16 0 -2.657540 0.396633 -0.397978 8 6 0 -3.725956 -0.749123 0.540646 9 8 0 1.508773 -1.455776 -0.847160 10 1 0 3.284738 1.534030 0.309853 11 1 0 2.045924 2.596521 0.184832 12 1 0 1.336725 0.656741 1.465329 13 1 0 -0.204569 1.904268 -0.148936 14 1 0 0.135224 0.663496 -1.350584 15 1 0 -1.086811 0.153342 1.432886 16 1 0 -0.826543 -1.081398 0.181735 17 1 0 -4.748112 -0.598784 0.183359 18 1 0 -3.441821 -1.791363 0.364716 19 1 0 -3.694020 -0.535879 1.613857 20 1 0 2.074243 -2.244780 -0.971433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7592669 0.5773271 0.5156317 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.5508081026 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.543920694 A.U. after 12 cycles Convg = 0.4400D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001804303 RMS 0.000308084 Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.52D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00290 0.00313 0.00391 0.00720 Eigenvalues --- 0.00997 0.02390 0.03584 0.03930 0.04509 Eigenvalues --- 0.04614 0.04742 0.04945 0.05254 0.05621 Eigenvalues --- 0.07170 0.08441 0.09576 0.10138 0.11101 Eigenvalues --- 0.12503 0.13836 0.15801 0.16000 0.16000 Eigenvalues --- 0.16010 0.16107 0.16652 0.18283 0.18842 Eigenvalues --- 0.22061 0.23155 0.24372 0.25057 0.25491 Eigenvalues --- 0.25664 0.27233 0.27546 0.30354 0.33942 Eigenvalues --- 0.34309 0.34379 0.34603 0.34629 0.34725 Eigenvalues --- 0.34796 0.34815 0.35130 0.35696 0.43898 Eigenvalues --- 0.43938 0.58386 0.72717 1.018701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.04106 0.03590 -0.00275 -0.26011 0.18875 DIIS coeff's: -0.00285 Cosine: 0.775 > 0.500 Length: 1.096 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02640962 RMS(Int)= 0.00026067 Iteration 2 RMS(Cart)= 0.00037285 RMS(Int)= 0.00002900 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002900 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78349 -0.00034 -0.00094 -0.00158 -0.00251 2.78097 R2 1.92613 -0.00006 0.00004 -0.00029 -0.00025 1.92588 R3 1.92563 -0.00008 0.00010 -0.00035 -0.00025 1.92538 R4 2.89481 -0.00085 0.00029 -0.00245 -0.00216 2.89265 R5 2.90074 -0.00029 0.00006 0.00042 0.00048 2.90122 R6 2.08971 0.00010 0.00006 0.00013 0.00019 2.08990 R7 2.29120 -0.00027 -0.00041 -0.00010 -0.00051 2.29069 R8 2.54870 0.00129 0.00173 0.00258 0.00431 2.55301 R9 2.89458 -0.00027 -0.00000 -0.00007 -0.00007 2.89451 R10 2.07545 -0.00005 -0.00001 -0.00018 -0.00019 2.07527 R11 2.06708 0.00006 -0.00023 0.00042 0.00019 2.06727 R12 3.47274 -0.00013 -0.00001 -0.00043 -0.00044 3.47230 R13 2.07390 -0.00002 -0.00016 -0.00009 -0.00024 2.07366 R14 2.06773 0.00010 0.00009 -0.00049 -0.00040 2.06733 R15 3.45116 -0.00006 -0.00016 -0.00031 -0.00046 3.45070 R16 2.06583 -0.00002 -0.00007 -0.00008 -0.00014 2.06569 R17 2.06832 -0.00000 -0.00013 0.00003 -0.00010 2.06822 R18 2.06860 0.00001 -0.00010 -0.00004 -0.00014 2.06846 R19 1.84935 -0.00180 -0.00003 -0.00359 -0.00362 1.84574 A1 1.89569 -0.00000 0.00041 0.00014 0.00056 1.89625 A2 1.90347 0.00004 0.00078 0.00003 0.00081 1.90428 A3 1.86478 0.00004 -0.00012 0.00138 0.00126 1.86603 A4 1.82951 0.00043 0.00115 0.00167 0.00280 1.83231 A5 1.91499 -0.00007 0.00105 -0.00159 -0.00046 1.91452 A6 1.96829 0.00000 -0.00156 0.00214 0.00065 1.96894 A7 2.02385 -0.00043 -0.00170 0.00110 -0.00057 2.02328 A8 1.82624 -0.00001 0.00080 -0.00156 -0.00084 1.82540 A9 1.90094 0.00009 -0.00004 -0.00147 -0.00142 1.89952 A10 2.14040 0.00021 -0.00004 0.00062 0.00058 2.14098 A11 2.00374 -0.00057 -0.00014 -0.00163 -0.00176 2.00198 A12 2.13880 0.00036 0.00026 0.00095 0.00121 2.14002 A13 1.98344 -0.00045 -0.00088 0.00147 0.00060 1.98404 A14 1.87375 0.00018 0.00130 -0.00121 0.00011 1.87386 A15 1.90776 0.00010 -0.00048 -0.00039 -0.00087 1.90689 A16 1.89881 0.00019 0.00112 -0.00058 0.00057 1.89938 A17 1.93070 0.00006 -0.00098 -0.00001 -0.00099 1.92971 A18 1.86476 -0.00005 0.00001 0.00064 0.00065 1.86542 A19 1.91676 -0.00003 0.00025 -0.00017 0.00009 1.91685 A20 1.92731 0.00008 0.00039 -0.00017 0.00022 1.92754 A21 1.93030 -0.00019 -0.00051 -0.00052 -0.00102 1.92928 A22 1.89814 -0.00006 -0.00013 0.00007 -0.00006 1.89808 A23 1.89965 0.00017 -0.00009 0.00016 0.00006 1.89971 A24 1.89103 0.00003 0.00008 0.00065 0.00072 1.89175 A25 1.73756 -0.00024 0.00008 -0.00097 -0.00088 1.73667 A26 1.86790 -0.00001 -0.00007 -0.00005 -0.00012 1.86778 A27 1.94220 0.00010 0.00004 0.00013 0.00017 1.94237 A28 1.94400 -0.00006 -0.00039 0.00017 -0.00022 1.94379 A29 1.89774 -0.00004 0.00006 -0.00003 0.00002 1.89777 A30 1.89749 0.00003 0.00020 -0.00021 -0.00001 1.89748 A31 1.91295 -0.00002 0.00016 -0.00001 0.00015 1.91310 A32 1.85093 -0.00018 0.00242 -0.00091 0.00151 1.85244 D1 -0.95585 -0.00011 0.00065 0.00571 0.00631 -0.94953 D2 -3.14029 0.00019 0.00130 0.00425 0.00552 -3.13477 D3 1.02057 0.00013 0.00132 0.00582 0.00723 1.02779 D4 -2.98210 -0.00018 0.00014 0.00398 0.00406 -2.97804 D5 1.11663 0.00012 0.00079 0.00252 0.00327 1.11991 D6 -1.00569 0.00006 0.00081 0.00408 0.00498 -1.00072 D7 1.11205 -0.00014 -0.00218 -0.02548 -0.02766 1.08440 D8 -2.00654 -0.00030 -0.00681 -0.02246 -0.02932 -2.03586 D9 -3.05694 -0.00018 -0.00095 -0.02561 -0.02655 -3.08348 D10 0.10765 -0.00034 -0.00557 -0.02259 -0.02821 0.07945 D11 -0.96280 -0.00033 -0.00139 -0.02793 -0.02926 -0.99205 D12 2.20179 -0.00049 -0.00601 -0.02491 -0.03092 2.17088 D13 -2.96383 -0.00011 -0.01856 0.00675 -0.01181 -2.97564 D14 -0.86330 -0.00003 -0.01674 0.00610 -0.01065 -0.87395 D15 1.15329 0.00006 -0.01627 0.00600 -0.01027 1.14301 D16 1.25157 -0.00033 -0.01975 0.00503 -0.01472 1.23686 D17 -2.93108 -0.00024 -0.01793 0.00438 -0.01356 -2.94464 D18 -0.91449 -0.00015 -0.01746 0.00428 -0.01318 -0.92767 D19 -0.80162 -0.00009 -0.01965 0.00740 -0.01224 -0.81385 D20 1.29892 -0.00001 -0.01783 0.00675 -0.01108 1.28784 D21 -2.96768 0.00008 -0.01736 0.00666 -0.01070 -2.97838 D22 3.10532 0.00013 0.00143 0.00006 0.00141 3.10673 D23 -0.01330 -0.00002 -0.00342 0.00308 -0.00024 -0.01354 D24 3.06330 0.00006 0.00644 -0.00113 0.00531 3.06861 D25 0.97012 0.00010 0.00619 -0.00101 0.00518 0.97530 D26 -1.12292 0.00014 0.00616 -0.00137 0.00479 -1.11813 D27 0.97697 -0.00001 0.00454 -0.00014 0.00440 0.98136 D28 -1.11622 0.00003 0.00428 -0.00002 0.00427 -1.11195 D29 3.07393 0.00007 0.00426 -0.00038 0.00388 3.07781 D30 -1.06629 -0.00010 0.00439 -0.00056 0.00384 -1.06245 D31 3.12371 -0.00006 0.00414 -0.00044 0.00371 3.12741 D32 1.03067 -0.00002 0.00411 -0.00080 0.00332 1.03399 D33 -3.12860 -0.00017 -0.01321 -0.00958 -0.02279 3.13180 D34 -1.01773 -0.00012 -0.01264 -0.00984 -0.02249 -1.04023 D35 1.03911 -0.00002 -0.01268 -0.00894 -0.02162 1.01749 D36 3.14099 0.00000 -0.00103 0.00313 0.00210 -3.14009 D37 -1.07109 0.00000 -0.00098 0.00313 0.00215 -1.06894 D38 1.06918 0.00001 -0.00101 0.00332 0.00231 1.07149 Item Value Threshold Converged? Maximum Force 0.001804 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.098237 0.010000 NO RMS Displacement 0.026439 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471627 0.000000 3 C 2.381936 1.530724 0.000000 4 O 2.878871 2.411568 1.212179 0.000000 5 C 2.458755 1.535258 2.599042 3.730827 0.000000 6 C 3.837216 2.567461 3.247648 4.347600 1.531708 7 S 5.201004 4.182544 4.933026 6.094374 2.762545 8 C 6.602217 5.360991 5.868400 6.920158 4.192511 9 O 3.349941 2.428361 1.350994 2.249413 2.772763 10 H 1.019132 2.040440 2.503405 2.534861 3.342433 11 H 1.018869 2.045825 3.281231 3.786624 2.682811 12 H 2.156563 1.105928 2.102126 2.657303 2.162492 13 H 2.592069 2.137612 3.498024 4.528441 1.098185 14 H 2.742373 2.159061 2.799498 3.973593 1.093953 15 H 4.096848 2.796527 3.600483 4.527145 2.173522 16 H 4.234415 2.859690 2.985668 4.041030 2.172271 17 H 7.487186 6.321926 6.872734 7.956374 5.045868 18 H 6.781059 5.455116 5.671573 6.672630 4.426329 19 H 6.705391 5.429145 6.025421 6.984533 4.434450 20 H 4.041165 3.246482 1.874211 2.277338 3.746180 6 7 8 9 10 6 C 0.000000 7 S 1.837464 0.000000 8 C 2.796191 1.826030 0.000000 9 O 3.119257 4.551060 5.396387 0.000000 10 H 4.588647 6.092291 7.379445 3.677870 0.000000 11 H 4.048089 5.231701 6.695804 4.228097 1.637371 12 H 2.708113 4.418677 5.346419 3.125843 2.431177 13 H 2.153549 2.892664 4.471557 3.835822 3.542420 14 H 2.172557 2.959906 4.514619 2.588814 3.658661 15 H 1.097331 2.424209 2.939049 3.771672 4.727470 16 H 1.093986 2.423159 2.927023 2.528773 4.868639 17 H 3.763571 2.386952 1.093114 6.337320 8.315192 18 H 2.988457 2.446116 1.094457 5.026666 7.493593 19 H 2.991072 2.447282 1.094582 5.761639 7.411462 20 H 4.009301 5.416464 6.106436 0.976722 4.181188 11 12 13 14 15 11 H 0.000000 12 H 2.428398 0.000000 13 H 2.383257 2.551501 0.000000 14 H 3.115606 3.061334 1.760806 0.000000 15 H 4.175164 2.482415 2.518074 3.081999 0.000000 16 H 4.666515 3.061843 3.067214 2.512852 1.777181 17 H 7.523582 6.354777 5.207423 5.260964 3.949800 18 H 7.031097 5.488890 4.940489 4.643789 3.249663 19 H 6.723627 5.191010 4.626726 4.985540 2.714815 20 H 4.987297 3.851431 4.802739 3.523838 4.601714 16 17 18 19 20 16 H 0.000000 17 H 3.939658 0.000000 18 H 2.700824 1.777983 0.000000 19 H 3.234560 1.777904 1.788899 0.000000 20 H 3.283994 7.043176 5.604788 6.474080 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.385825 1.674452 -0.130994 2 6 0 1.454320 0.648413 0.364212 3 6 0 2.134601 -0.687045 0.052947 4 8 0 3.201216 -1.005548 0.532807 5 6 0 0.070008 0.859316 -0.265249 6 6 0 -1.027221 -0.010182 0.356192 7 16 0 -2.653839 0.414499 -0.385451 8 6 0 -3.714739 -0.764761 0.519106 9 8 0 1.465007 -1.472076 -0.819151 10 1 0 3.299753 1.515843 0.291153 11 1 0 2.069650 2.590996 0.182175 12 1 0 1.351157 0.658499 1.465272 13 1 0 -0.194948 1.916163 -0.127838 14 1 0 0.133632 0.685366 -1.343407 15 1 0 -1.079573 0.155228 1.439721 16 1 0 -0.823717 -1.070257 0.178334 17 1 0 -4.736885 -0.614460 0.162001 18 1 0 -3.420515 -1.799461 0.317451 19 1 0 -3.688496 -0.578841 1.597464 20 1 0 2.018987 -2.265673 -0.950664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7630295 0.5806772 0.5162808 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.9681603297 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.543981311 A.U. after 11 cycles Convg = 0.7014D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000468492 RMS 0.000129425 Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 9.04D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00290 0.00322 0.00363 0.00513 Eigenvalues --- 0.00763 0.02311 0.03679 0.03950 0.04489 Eigenvalues --- 0.04616 0.04746 0.04961 0.05239 0.05616 Eigenvalues --- 0.07158 0.08444 0.09578 0.10139 0.11105 Eigenvalues --- 0.12485 0.13838 0.15820 0.16000 0.16004 Eigenvalues --- 0.16011 0.16085 0.16853 0.18433 0.19742 Eigenvalues --- 0.22167 0.23165 0.24445 0.25048 0.25520 Eigenvalues --- 0.25843 0.27264 0.27665 0.32177 0.34073 Eigenvalues --- 0.34306 0.34370 0.34595 0.34724 0.34783 Eigenvalues --- 0.34797 0.35012 0.35091 0.37015 0.43903 Eigenvalues --- 0.43929 0.60205 0.78075 1.028201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.46947 -0.12555 -0.22573 -0.06831 -0.06904 DIIS coeff's: 0.01256 0.00660 Cosine: 0.979 > 0.500 Length: 0.978 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02111950 RMS(Int)= 0.00045993 Iteration 2 RMS(Cart)= 0.00063123 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78097 0.00013 -0.00296 -0.00065 -0.00361 2.77736 R2 1.92588 -0.00001 -0.00015 -0.00017 -0.00032 1.92556 R3 1.92538 -0.00005 -0.00009 -0.00032 -0.00041 1.92497 R4 2.89265 -0.00006 -0.00048 -0.00164 -0.00212 2.89053 R5 2.90122 -0.00009 0.00105 -0.00007 0.00098 2.90219 R6 2.08990 0.00026 0.00013 0.00106 0.00119 2.09109 R7 2.29069 -0.00037 -0.00136 0.00000 -0.00136 2.28932 R8 2.55301 -0.00031 0.00527 0.00173 0.00700 2.56001 R9 2.89451 -0.00008 0.00036 -0.00043 -0.00006 2.89445 R10 2.07527 0.00002 -0.00008 -0.00003 -0.00011 2.07516 R11 2.06727 0.00002 -0.00014 0.00018 0.00004 2.06731 R12 3.47230 -0.00000 0.00005 -0.00040 -0.00034 3.47196 R13 2.07366 0.00010 -0.00040 0.00026 -0.00014 2.07352 R14 2.06733 -0.00003 -0.00044 -0.00021 -0.00065 2.06669 R15 3.45070 0.00004 -0.00036 -0.00011 -0.00047 3.45023 R16 2.06569 0.00004 -0.00016 0.00009 -0.00008 2.06561 R17 2.06822 0.00003 -0.00022 0.00011 -0.00011 2.06811 R18 2.06846 0.00005 -0.00025 0.00014 -0.00011 2.06835 R19 1.84574 -0.00008 -0.00263 -0.00165 -0.00428 1.84146 A1 1.89625 0.00003 0.00093 0.00059 0.00152 1.89777 A2 1.90428 0.00002 0.00109 0.00062 0.00170 1.90598 A3 1.86603 0.00001 0.00082 0.00124 0.00204 1.86808 A4 1.83231 -0.00015 0.00160 0.00125 0.00286 1.83517 A5 1.91452 -0.00003 0.00068 -0.00064 0.00002 1.91454 A6 1.96894 0.00008 -0.00010 -0.00010 -0.00021 1.96873 A7 2.02328 0.00026 -0.00109 0.00186 0.00077 2.02405 A8 1.82540 0.00001 -0.00065 0.00056 -0.00009 1.82531 A9 1.89952 -0.00015 -0.00040 -0.00271 -0.00316 1.89636 A10 2.14098 0.00015 0.00128 0.00007 0.00129 2.14227 A11 2.00198 0.00032 -0.00096 0.00041 -0.00061 2.00138 A12 2.14002 -0.00047 -0.00021 -0.00023 -0.00050 2.13952 A13 1.98404 0.00004 0.00094 0.00054 0.00148 1.98552 A14 1.87386 -0.00002 -0.00026 -0.00093 -0.00119 1.87267 A15 1.90689 -0.00004 -0.00036 0.00035 -0.00002 1.90687 A16 1.89938 -0.00008 0.00064 -0.00120 -0.00056 1.89882 A17 1.92971 0.00009 -0.00117 0.00117 -0.00001 1.92970 A18 1.86542 -0.00000 0.00023 -0.00004 0.00019 1.86561 A19 1.91685 -0.00011 0.00036 -0.00064 -0.00028 1.91657 A20 1.92754 0.00000 0.00033 -0.00055 -0.00022 1.92731 A21 1.92928 0.00003 -0.00057 0.00007 -0.00050 1.92878 A22 1.89808 0.00000 0.00024 -0.00016 0.00008 1.89816 A23 1.89971 0.00009 -0.00107 0.00099 -0.00008 1.89963 A24 1.89175 -0.00001 0.00072 0.00031 0.00103 1.89278 A25 1.73667 -0.00004 -0.00013 -0.00072 -0.00085 1.73583 A26 1.86778 0.00004 -0.00021 0.00039 0.00018 1.86797 A27 1.94237 0.00001 -0.00027 0.00004 -0.00023 1.94214 A28 1.94379 0.00002 -0.00020 0.00017 -0.00003 1.94376 A29 1.89777 -0.00003 0.00027 -0.00018 0.00009 1.89786 A30 1.89748 -0.00001 0.00002 -0.00007 -0.00004 1.89744 A31 1.91310 -0.00004 0.00039 -0.00034 0.00005 1.91314 A32 1.85244 -0.00040 0.00222 -0.00120 0.00102 1.85346 D1 -0.94953 0.00015 0.00519 0.01291 0.01810 -0.93143 D2 -3.13477 -0.00005 0.00511 0.01025 0.01537 -3.11940 D3 1.02779 0.00011 0.00530 0.01424 0.01954 1.04733 D4 -2.97804 0.00011 0.00313 0.01077 0.01389 -2.96415 D5 1.11991 -0.00009 0.00304 0.00811 0.01115 1.13106 D6 -1.00072 0.00007 0.00324 0.01210 0.01532 -0.98539 D7 1.08440 -0.00015 -0.01976 -0.02945 -0.04921 1.03519 D8 -2.03586 -0.00028 -0.02294 -0.04195 -0.06490 -2.10076 D9 -3.08348 -0.00014 -0.01842 -0.02821 -0.04663 -3.13011 D10 0.07945 -0.00027 -0.02160 -0.04071 -0.06232 0.01713 D11 -0.99205 -0.00017 -0.02007 -0.03015 -0.05020 -1.04226 D12 2.17088 -0.00030 -0.02326 -0.04265 -0.06590 2.10498 D13 -2.97564 0.00011 -0.00710 0.01828 0.01118 -2.96446 D14 -0.87395 0.00002 -0.00589 0.01647 0.01058 -0.86337 D15 1.14301 -0.00001 -0.00595 0.01610 0.01015 1.15317 D16 1.23686 0.00015 -0.00895 0.01589 0.00694 1.24379 D17 -2.94464 0.00007 -0.00774 0.01407 0.00633 -2.93831 D18 -0.92767 0.00003 -0.00780 0.01371 0.00590 -0.92177 D19 -0.81385 0.00009 -0.00711 0.01596 0.00885 -0.80500 D20 1.28784 -0.00000 -0.00590 0.01414 0.00824 1.29608 D21 -2.97838 -0.00003 -0.00596 0.01378 0.00782 -2.97056 D22 3.10673 0.00014 -0.00006 0.00964 0.00957 3.11630 D23 -0.01354 0.00000 -0.00328 -0.00285 -0.00612 -0.01966 D24 3.06861 -0.00008 0.00112 -0.00173 -0.00062 3.06800 D25 0.97530 -0.00001 0.00039 -0.00078 -0.00039 0.97490 D26 -1.11813 -0.00002 -0.00035 -0.00086 -0.00121 -1.11934 D27 0.98136 -0.00003 0.00039 -0.00006 0.00033 0.98169 D28 -1.11195 0.00004 -0.00034 0.00089 0.00055 -1.11140 D29 3.07781 0.00003 -0.00108 0.00081 -0.00027 3.07754 D30 -1.06245 -0.00003 0.00041 0.00003 0.00044 -1.06202 D31 3.12741 0.00003 -0.00032 0.00098 0.00066 3.12807 D32 1.03399 0.00003 -0.00106 0.00090 -0.00016 1.03383 D33 3.13180 0.00003 0.00082 -0.00347 -0.00265 3.12915 D34 -1.04023 -0.00003 0.00159 -0.00464 -0.00305 -1.04327 D35 1.01749 0.00000 0.00198 -0.00379 -0.00181 1.01567 D36 -3.14009 0.00001 0.00070 0.00104 0.00174 -3.13835 D37 -1.06894 0.00001 0.00075 0.00108 0.00183 -1.06711 D38 1.07149 -0.00002 0.00092 0.00078 0.00170 1.07319 Item Value Threshold Converged? Maximum Force 0.000468 0.002500 YES RMS Force 0.000129 0.001667 YES Maximum Displacement 0.113212 0.010000 NO RMS Displacement 0.021112 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469716 0.000000 3 C 2.382141 1.529601 0.000000 4 O 2.859113 2.410777 1.211458 0.000000 5 C 2.457649 1.535775 2.599152 3.731307 0.000000 6 C 3.835615 2.569104 3.253557 4.367808 1.531675 7 S 5.198234 4.183323 4.937241 6.108649 2.762097 8 C 6.598898 5.361404 5.873836 6.946270 4.191220 9 O 3.382246 2.429960 1.354698 2.251789 2.771682 10 H 1.018961 2.039688 2.497240 2.505536 3.342000 11 H 1.018650 2.045152 3.280399 3.767864 2.687979 12 H 2.155219 1.106556 2.101533 2.674543 2.161058 13 H 2.585820 2.137124 3.496553 4.525142 1.098125 14 H 2.746464 2.159516 2.797674 3.962679 1.093975 15 H 4.091889 2.798038 3.607635 4.556881 2.173278 16 H 4.235924 2.861506 2.993826 4.066880 2.171623 17 H 7.484085 6.322502 6.877545 7.979874 5.044930 18 H 6.777565 5.453571 5.675699 6.699220 4.423042 19 H 6.701726 5.430940 6.032823 7.017843 4.434385 20 H 4.068116 3.246281 1.876477 2.280594 3.742873 6 7 8 9 10 6 C 0.000000 7 S 1.837283 0.000000 8 C 2.794861 1.825784 0.000000 9 O 3.092697 4.532849 5.359570 0.000000 10 H 4.589314 6.091480 7.378940 3.700651 0.000000 11 H 4.047482 5.232929 6.693464 4.256049 1.638297 12 H 2.703956 4.415291 5.341467 3.104669 2.437572 13 H 2.153063 2.891820 4.470832 3.838446 3.540875 14 H 2.172538 2.959183 4.512367 2.606067 3.657973 15 H 1.097259 2.424055 2.939291 3.737270 4.728383 16 H 1.093644 2.422694 2.924382 2.490537 4.869920 17 H 3.762492 2.386849 1.093074 6.304054 8.314706 18 H 2.985750 2.445672 1.094399 4.983170 7.491209 19 H 2.990450 2.446993 1.094525 5.720307 7.412817 20 H 3.988111 5.399773 6.073643 0.974456 4.199839 11 12 13 14 15 11 H 0.000000 12 H 2.422915 0.000000 13 H 2.385032 2.552172 0.000000 14 H 3.129704 3.060137 1.760900 0.000000 15 H 4.167116 2.478259 2.517103 3.081815 0.000000 16 H 4.667959 3.056271 3.066280 2.512162 1.777505 17 H 7.522749 6.350571 5.207371 5.258798 3.950258 18 H 7.028254 5.481098 4.937934 4.639494 3.248943 19 H 6.718503 5.187527 4.627194 4.984562 2.715747 20 H 5.010173 3.833620 4.802211 3.532495 4.574289 16 17 18 19 20 16 H 0.000000 17 H 3.936926 0.000000 18 H 2.696610 1.777960 0.000000 19 H 3.232663 1.777796 1.788834 0.000000 20 H 3.254989 7.012424 5.565857 6.437873 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.383920 1.677443 -0.127677 2 6 0 1.456754 0.646836 0.360457 3 6 0 2.139811 -0.685636 0.048000 4 8 0 3.227845 -0.983625 0.489604 5 6 0 0.071765 0.856496 -0.269188 6 6 0 -1.027494 -0.007983 0.355577 7 16 0 -2.652716 0.417995 -0.387931 8 6 0 -3.714725 -0.758725 0.518133 9 8 0 1.434382 -1.504945 -0.768277 10 1 0 3.302108 1.512198 0.282087 11 1 0 2.071650 2.590609 0.198302 12 1 0 1.349523 0.653431 1.461785 13 1 0 -0.191020 1.914271 -0.135271 14 1 0 0.134669 0.678558 -1.346761 15 1 0 -1.079418 0.162042 1.438339 16 1 0 -0.826421 -1.068725 0.181068 17 1 0 -4.736410 -0.609479 0.159393 18 1 0 -3.420027 -1.793813 0.319496 19 1 0 -3.689884 -0.570009 1.595980 20 1 0 1.986765 -2.296452 -0.902270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7800297 0.5812290 0.5151223 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 537.0823449621 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544045208 A.U. after 12 cycles Convg = 0.4799D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002851985 RMS 0.000434849 Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.48D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00116 0.00231 0.00290 0.00339 0.00497 Eigenvalues --- 0.00771 0.02845 0.03726 0.04010 0.04478 Eigenvalues --- 0.04611 0.04770 0.05005 0.05264 0.05626 Eigenvalues --- 0.07208 0.08455 0.09579 0.10139 0.11120 Eigenvalues --- 0.12506 0.13897 0.15777 0.16003 0.16005 Eigenvalues --- 0.16013 0.16116 0.16944 0.18449 0.19775 Eigenvalues --- 0.22171 0.23225 0.24443 0.25076 0.25527 Eigenvalues --- 0.25892 0.27251 0.27606 0.31838 0.34234 Eigenvalues --- 0.34307 0.34379 0.34598 0.34726 0.34796 Eigenvalues --- 0.34798 0.34971 0.35932 0.37770 0.43906 Eigenvalues --- 0.43939 0.62594 1.01452 1.296611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.35313 0.46144 -0.50255 -0.17854 -0.11360 DIIS coeff's: 0.04134 -0.06907 0.00785 Cosine: 0.857 > 0.490 Length: 0.867 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03745988 RMS(Int)= 0.00145727 Iteration 2 RMS(Cart)= 0.00192912 RMS(Int)= 0.00002102 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00002087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77736 0.00078 -0.00503 -0.00054 -0.00557 2.77179 R2 1.92556 0.00003 -0.00034 -0.00016 -0.00050 1.92505 R3 1.92497 -0.00002 -0.00031 -0.00034 -0.00065 1.92432 R4 2.89053 0.00049 -0.00164 -0.00154 -0.00319 2.88734 R5 2.90219 0.00012 0.00174 0.00090 0.00264 2.90483 R6 2.09109 0.00025 0.00060 0.00142 0.00202 2.09311 R7 2.28932 0.00016 -0.00208 0.00008 -0.00200 2.28732 R8 2.56001 -0.00285 0.00918 0.00147 0.01065 2.57066 R9 2.89445 0.00009 0.00053 -0.00010 0.00043 2.89488 R10 2.07516 0.00001 -0.00018 -0.00008 -0.00026 2.07489 R11 2.06731 0.00005 -0.00002 0.00003 0.00001 2.06733 R12 3.47196 0.00013 -0.00014 -0.00024 -0.00038 3.47158 R13 2.07352 0.00018 -0.00048 0.00023 -0.00025 2.07327 R14 2.06669 -0.00006 -0.00100 -0.00006 -0.00106 2.06563 R15 3.45023 0.00015 -0.00064 -0.00006 -0.00070 3.44953 R16 2.06561 0.00007 -0.00023 0.00009 -0.00013 2.06548 R17 2.06811 0.00007 -0.00028 0.00008 -0.00020 2.06792 R18 2.06835 0.00010 -0.00033 0.00015 -0.00019 2.06817 R19 1.84146 0.00194 -0.00527 -0.00090 -0.00617 1.83528 A1 1.89777 -0.00008 0.00163 0.00045 0.00207 1.89984 A2 1.90598 0.00002 0.00200 0.00107 0.00306 1.90904 A3 1.86808 0.00002 0.00191 0.00142 0.00329 1.87137 A4 1.83517 -0.00039 0.00312 0.00189 0.00501 1.84018 A5 1.91454 -0.00012 0.00030 0.00029 0.00050 1.91504 A6 1.96873 0.00018 -0.00009 -0.00086 -0.00101 1.96772 A7 2.02405 0.00068 0.00016 0.00163 0.00176 2.02581 A8 1.82531 -0.00014 -0.00091 -0.00051 -0.00137 1.82394 A9 1.89636 -0.00018 -0.00230 -0.00238 -0.00477 1.89159 A10 2.14227 0.00013 0.00188 0.00018 0.00202 2.14429 A11 2.00138 0.00068 -0.00123 0.00094 -0.00034 2.00104 A12 2.13952 -0.00081 -0.00053 -0.00109 -0.00168 2.13784 A13 1.98552 0.00035 0.00251 0.00084 0.00334 1.98886 A14 1.87267 -0.00013 -0.00137 -0.00083 -0.00220 1.87047 A15 1.90687 -0.00011 -0.00058 0.00110 0.00051 1.90738 A16 1.89882 -0.00022 -0.00033 -0.00077 -0.00110 1.89772 A17 1.92970 0.00007 -0.00075 0.00045 -0.00030 1.92940 A18 1.86561 0.00001 0.00041 -0.00097 -0.00056 1.86505 A19 1.91657 -0.00016 0.00023 -0.00051 -0.00028 1.91629 A20 1.92731 -0.00002 0.00032 -0.00100 -0.00069 1.92662 A21 1.92878 0.00019 -0.00089 0.00096 0.00008 1.92885 A22 1.89816 -0.00000 -0.00000 -0.00008 -0.00008 1.89808 A23 1.89963 0.00007 -0.00106 0.00081 -0.00025 1.89938 A24 1.89278 -0.00008 0.00141 -0.00017 0.00125 1.89403 A25 1.73583 0.00015 -0.00069 -0.00014 -0.00082 1.73500 A26 1.86797 0.00006 -0.00017 0.00062 0.00044 1.86841 A27 1.94214 0.00003 -0.00028 -0.00014 -0.00042 1.94172 A28 1.94376 0.00003 -0.00028 0.00008 -0.00021 1.94355 A29 1.89786 -0.00004 0.00031 -0.00016 0.00014 1.89800 A30 1.89744 -0.00002 -0.00000 -0.00003 -0.00003 1.89741 A31 1.91314 -0.00006 0.00044 -0.00035 0.00010 1.91324 A32 1.85346 -0.00069 0.00301 -0.00052 0.00249 1.85595 D1 -0.93143 0.00034 0.01375 0.02238 0.03616 -0.89527 D2 -3.11940 -0.00017 0.01146 0.01904 0.03053 -3.08887 D3 1.04733 0.00002 0.01452 0.02246 0.03694 1.08427 D4 -2.96415 0.00035 0.00950 0.01984 0.02936 -2.93479 D5 1.13106 -0.00016 0.00721 0.01651 0.02373 1.15479 D6 -0.98539 0.00004 0.01027 0.01992 0.03014 -0.95526 D7 1.03519 -0.00039 -0.04740 -0.05344 -0.10085 0.93434 D8 -2.10076 -0.00002 -0.05250 -0.05944 -0.11194 -2.21270 D9 -3.13011 -0.00041 -0.04473 -0.05068 -0.09541 3.05767 D10 0.01713 -0.00005 -0.04983 -0.05668 -0.10650 -0.08937 D11 -1.04226 -0.00034 -0.04823 -0.05309 -0.10133 -1.14359 D12 2.10498 0.00002 -0.05334 -0.05909 -0.11243 1.99255 D13 -2.96446 0.00021 0.00818 0.02142 0.02959 -2.93487 D14 -0.86337 0.00006 0.00835 0.02040 0.02875 -0.83463 D15 1.15317 -0.00005 0.00780 0.01938 0.02718 1.18034 D16 1.24379 0.00036 0.00383 0.01764 0.02147 1.26526 D17 -2.93831 0.00021 0.00400 0.01662 0.02062 -2.91769 D18 -0.92177 0.00009 0.00345 0.01560 0.01905 -0.90272 D19 -0.80500 0.00024 0.00656 0.01898 0.02555 -0.77945 D20 1.29608 0.00009 0.00674 0.01796 0.02471 1.32079 D21 -2.97056 -0.00003 0.00619 0.01694 0.02314 -2.94743 D22 3.11630 -0.00004 0.00156 0.00839 0.00996 3.12627 D23 -0.01966 0.00032 -0.00348 0.00240 -0.00110 -0.02075 D24 3.06800 -0.00017 -0.00041 -0.00044 -0.00085 3.06715 D25 0.97490 -0.00006 -0.00075 0.00061 -0.00014 0.97476 D26 -1.11934 -0.00007 -0.00214 0.00085 -0.00130 -1.12064 D27 0.98169 -0.00008 -0.00004 0.00061 0.00057 0.98227 D28 -1.11140 0.00003 -0.00038 0.00167 0.00129 -1.11012 D29 3.07754 0.00002 -0.00178 0.00190 0.00013 3.07766 D30 -1.06202 -0.00000 0.00009 0.00198 0.00207 -1.05994 D31 3.12807 0.00011 -0.00025 0.00303 0.00279 3.13086 D32 1.03383 0.00010 -0.00164 0.00327 0.00163 1.03546 D33 3.12915 0.00011 -0.00782 0.00317 -0.00465 3.12450 D34 -1.04327 -0.00002 -0.00731 0.00158 -0.00572 -1.04899 D35 1.01567 -0.00007 -0.00621 0.00180 -0.00441 1.01126 D36 -3.13835 0.00001 0.00196 -0.00003 0.00193 -3.13642 D37 -1.06711 0.00001 0.00207 0.00007 0.00214 -1.06497 D38 1.07319 -0.00002 0.00224 -0.00042 0.00182 1.07500 Item Value Threshold Converged? Maximum Force 0.002852 0.002500 NO RMS Force 0.000435 0.001667 YES Maximum Displacement 0.226832 0.010000 NO RMS Displacement 0.037502 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466769 0.000000 3 C 2.383022 1.527914 0.000000 4 O 2.820392 2.409654 1.210398 0.000000 5 C 2.456856 1.537171 2.600341 3.730803 0.000000 6 C 3.833313 2.573266 3.271068 4.410647 1.531904 7 S 5.193919 4.185953 4.949756 6.137449 2.761836 8 C 6.593979 5.364359 5.892781 7.003033 4.190050 9 O 3.435010 2.432867 1.360335 2.254871 2.777056 10 H 1.018694 2.038332 2.484792 2.448295 3.341722 11 H 1.018305 2.044408 3.278885 3.731151 2.700280 12 H 2.152756 1.107626 2.099774 2.709584 2.159507 13 H 2.571766 2.136577 3.493825 4.516327 1.097987 14 H 2.759733 2.161125 2.792617 3.936851 1.093983 15 H 4.080490 2.802044 3.629807 4.621594 2.172881 16 H 4.242379 2.866504 3.017586 4.122523 2.171460 17 H 7.479284 6.325515 6.894636 8.030602 5.044228 18 H 6.774809 5.453937 5.693904 6.759027 4.418982 19 H 6.693962 5.435862 6.055995 7.089807 4.434907 20 H 4.111236 3.246788 1.880691 2.285514 3.743747 6 7 8 9 10 6 C 0.000000 7 S 1.837083 0.000000 8 C 2.793449 1.825412 0.000000 9 O 3.066706 4.520227 5.321430 0.000000 10 H 4.591153 6.090561 7.379349 3.732557 0.000000 11 H 4.045075 5.235772 6.687627 4.301677 1.639794 12 H 2.695053 4.409869 5.332228 3.064900 2.449235 13 H 2.152349 2.890807 4.470422 3.847439 3.536185 14 H 2.172526 2.957559 4.508777 2.639011 3.660191 15 H 1.097127 2.423719 2.940801 3.698101 4.728842 16 H 1.093084 2.421925 2.920066 2.451110 4.875289 17 H 3.761421 2.386822 1.093003 6.271408 8.314802 18 H 2.982616 2.444940 1.094294 4.936216 7.490408 19 H 2.989646 2.446425 1.094426 5.673992 7.414940 20 H 3.972923 5.391290 6.047483 0.971189 4.223632 11 12 13 14 15 11 H 0.000000 12 H 2.412208 0.000000 13 H 2.389051 2.558578 0.000000 14 H 3.164636 3.058331 1.760432 0.000000 15 H 4.145819 2.470339 2.515160 3.081379 0.000000 16 H 4.671522 3.041525 3.065288 2.512480 1.777743 17 H 7.519866 6.343004 5.207801 5.255250 3.951775 18 H 7.023591 5.465865 4.934815 4.633003 3.249754 19 H 6.704084 5.180833 4.628654 4.982815 2.717944 20 H 5.046423 3.801871 4.805155 3.548709 4.551069 16 17 18 19 20 16 H 0.000000 17 H 3.932782 0.000000 18 H 2.690387 1.777907 0.000000 19 H 3.228497 1.777637 1.788728 0.000000 20 H 3.233861 6.989005 5.533085 6.406562 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.376037 1.684589 -0.115124 2 6 0 1.458031 0.642117 0.355970 3 6 0 2.151913 -0.682615 0.042709 4 8 0 3.278114 -0.936226 0.406602 5 6 0 0.072642 0.845591 -0.278216 6 6 0 -1.032688 -0.004425 0.356173 7 16 0 -2.653483 0.419331 -0.397702 8 6 0 -3.721435 -0.744822 0.516822 9 8 0 1.400367 -1.561159 -0.674124 10 1 0 3.301293 1.508305 0.272899 11 1 0 2.068937 2.589471 0.236761 12 1 0 1.341097 0.640361 1.457404 13 1 0 -0.185799 1.906054 -0.159052 14 1 0 0.135648 0.653242 -1.353311 15 1 0 -1.086322 0.182377 1.435949 16 1 0 -0.836974 -1.068018 0.197116 17 1 0 -4.741337 -0.598223 0.152180 18 1 0 -3.427316 -1.782384 0.331246 19 1 0 -3.700794 -0.543759 1.592422 20 1 0 1.956419 -2.344832 -0.815089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8133019 0.5802764 0.5120675 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 537.0075320943 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544133150 A.U. after 12 cycles Convg = 0.6842D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006680371 RMS 0.000952047 Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.79D-01 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00045 0.00231 0.00290 0.00359 0.00522 Eigenvalues --- 0.00784 0.02719 0.03656 0.03998 0.04442 Eigenvalues --- 0.04591 0.04776 0.04986 0.05280 0.05635 Eigenvalues --- 0.07178 0.08492 0.09583 0.10137 0.11125 Eigenvalues --- 0.12549 0.13943 0.15787 0.16004 0.16007 Eigenvalues --- 0.16014 0.16125 0.16951 0.18508 0.19596 Eigenvalues --- 0.22160 0.23278 0.24458 0.25094 0.25523 Eigenvalues --- 0.25840 0.27273 0.27631 0.31608 0.34269 Eigenvalues --- 0.34306 0.34378 0.34601 0.34726 0.34797 Eigenvalues --- 0.34799 0.34981 0.36007 0.37455 0.43905 Eigenvalues --- 0.43943 0.62835 1.02118 1.980291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.143 < 0.560 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.60510 1.01261 -0.08512 -0.50723 0.05483 DIIS coeff's: -0.08019 Cosine: 0.856 > 0.620 Length: 0.657 GDIIS step was calculated using 6 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02987187 RMS(Int)= 0.00089551 Iteration 2 RMS(Cart)= 0.00119722 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77179 0.00156 -0.00199 -0.00163 -0.00363 2.76816 R2 1.92505 0.00004 -0.00010 -0.00028 -0.00038 1.92467 R3 1.92432 -0.00001 -0.00005 -0.00047 -0.00052 1.92380 R4 2.88734 0.00113 -0.00086 -0.00139 -0.00225 2.88508 R5 2.90483 0.00009 0.00035 0.00167 0.00203 2.90686 R6 2.09311 0.00028 0.00001 0.00171 0.00171 2.09482 R7 2.28732 0.00105 -0.00051 -0.00086 -0.00137 2.28596 R8 2.57066 -0.00668 0.00334 0.00362 0.00697 2.57763 R9 2.89488 0.00010 0.00020 0.00011 0.00031 2.89519 R10 2.07489 -0.00001 -0.00008 -0.00014 -0.00022 2.07467 R11 2.06733 0.00013 0.00003 0.00004 0.00007 2.06740 R12 3.47158 0.00028 -0.00030 0.00012 -0.00018 3.47140 R13 2.07327 0.00030 -0.00019 0.00012 -0.00007 2.07320 R14 2.06563 0.00002 -0.00047 -0.00027 -0.00074 2.06489 R15 3.44953 0.00032 -0.00041 0.00004 -0.00038 3.44915 R16 2.06548 0.00012 -0.00012 0.00007 -0.00005 2.06542 R17 2.06792 0.00014 -0.00013 0.00004 -0.00009 2.06782 R18 2.06817 0.00017 -0.00015 0.00009 -0.00007 2.06810 R19 1.83528 0.00485 -0.00237 -0.00161 -0.00398 1.83130 A1 1.89984 -0.00019 0.00061 0.00074 0.00134 1.90117 A2 1.90904 -0.00011 0.00080 0.00144 0.00223 1.91126 A3 1.87137 0.00008 0.00047 0.00210 0.00255 1.87392 A4 1.84018 -0.00052 0.00158 0.00205 0.00362 1.84380 A5 1.91504 -0.00025 -0.00013 0.00038 0.00021 1.91525 A6 1.96772 0.00032 -0.00104 0.00068 -0.00037 1.96735 A7 2.02581 0.00088 0.00023 0.00153 0.00174 2.02755 A8 1.82394 -0.00025 0.00085 -0.00237 -0.00151 1.82243 A9 1.89159 -0.00015 -0.00139 -0.00221 -0.00362 1.88798 A10 2.14429 0.00038 -0.00010 0.00199 0.00184 2.14614 A11 2.00104 0.00059 -0.00025 0.00024 -0.00005 2.00098 A12 2.13784 -0.00097 0.00045 -0.00225 -0.00184 2.13600 A13 1.98886 0.00050 0.00084 0.00190 0.00274 1.99161 A14 1.87047 -0.00020 -0.00008 -0.00185 -0.00193 1.86854 A15 1.90738 -0.00016 -0.00085 0.00145 0.00059 1.90797 A16 1.89772 -0.00028 -0.00038 -0.00075 -0.00113 1.89659 A17 1.92940 0.00010 -0.00005 0.00022 0.00016 1.92956 A18 1.86505 -0.00001 0.00051 -0.00125 -0.00074 1.86431 A19 1.91629 -0.00029 0.00015 -0.00052 -0.00038 1.91591 A20 1.92662 -0.00001 0.00046 -0.00118 -0.00072 1.92591 A21 1.92885 0.00033 -0.00089 0.00138 0.00049 1.92934 A22 1.89808 0.00003 -0.00026 -0.00006 -0.00032 1.89776 A23 1.89938 0.00010 -0.00017 0.00042 0.00024 1.89962 A24 1.89403 -0.00017 0.00071 -0.00003 0.00069 1.89472 A25 1.73500 0.00028 -0.00055 0.00005 -0.00050 1.73450 A26 1.86841 0.00004 -0.00010 0.00050 0.00040 1.86881 A27 1.94172 0.00007 0.00009 -0.00029 -0.00021 1.94151 A28 1.94355 0.00007 -0.00031 0.00017 -0.00014 1.94341 A29 1.89800 -0.00006 0.00006 -0.00004 0.00002 1.89802 A30 1.89741 -0.00003 0.00009 -0.00012 -0.00003 1.89738 A31 1.91324 -0.00009 0.00017 -0.00021 -0.00003 1.91321 A32 1.85595 -0.00138 0.00293 -0.00238 0.00055 1.85650 D1 -0.89527 0.00041 0.00051 0.02891 0.02943 -0.86584 D2 -3.08887 -0.00018 -0.00066 0.02551 0.02485 -3.06402 D3 1.08427 -0.00003 0.00194 0.02761 0.02955 1.11382 D4 -2.93479 0.00049 -0.00081 0.02516 0.02435 -2.91044 D5 1.15479 -0.00010 -0.00197 0.02176 0.01977 1.17457 D6 -0.95526 0.00004 0.00063 0.02386 0.02447 -0.93078 D7 0.93434 -0.00029 -0.00849 -0.07228 -0.08078 0.85356 D8 -2.21270 0.00002 -0.01166 -0.07546 -0.08713 -2.29984 D9 3.05767 -0.00044 -0.00740 -0.06931 -0.07670 2.98097 D10 -0.08937 -0.00014 -0.01057 -0.07249 -0.08305 -0.17243 D11 -1.14359 -0.00030 -0.00841 -0.07289 -0.08129 -1.22488 D12 1.99255 -0.00000 -0.01158 -0.07606 -0.08765 1.90490 D13 -2.93487 0.00023 -0.00011 0.02652 0.02640 -2.90847 D14 -0.83463 0.00006 -0.00012 0.02545 0.02533 -0.80930 D15 1.18034 -0.00014 0.00001 0.02373 0.02373 1.20407 D16 1.26526 0.00050 -0.00220 0.02250 0.02029 1.28555 D17 -2.91769 0.00033 -0.00221 0.02143 0.01922 -2.89846 D18 -0.90272 0.00013 -0.00208 0.01971 0.01762 -0.88509 D19 -0.77945 0.00038 -0.00243 0.02616 0.02374 -0.75572 D20 1.32079 0.00020 -0.00244 0.02510 0.02267 1.34346 D21 -2.94743 0.00001 -0.00231 0.02337 0.02107 -2.92636 D22 3.12627 0.00009 0.00061 0.00719 0.00778 3.13405 D23 -0.02075 0.00040 -0.00258 0.00404 0.00148 -0.01927 D24 3.06715 -0.00025 0.00262 -0.00456 -0.00194 3.06520 D25 0.97476 -0.00009 0.00256 -0.00342 -0.00086 0.97390 D26 -1.12064 -0.00009 0.00194 -0.00351 -0.00157 -1.12221 D27 0.98227 -0.00013 0.00244 -0.00290 -0.00046 0.98181 D28 -1.11012 0.00003 0.00238 -0.00176 0.00062 -1.10950 D29 3.07766 0.00003 0.00176 -0.00185 -0.00009 3.07758 D30 -1.05994 -0.00001 0.00207 -0.00106 0.00102 -1.05893 D31 3.13086 0.00015 0.00201 0.00008 0.00210 3.13296 D32 1.03546 0.00015 0.00140 -0.00001 0.00139 1.03684 D33 3.12450 0.00017 -0.01840 0.01379 -0.00461 3.11989 D34 -1.04899 -0.00000 -0.01791 0.01199 -0.00592 -1.05491 D35 1.01126 -0.00013 -0.01730 0.01216 -0.00513 1.00612 D36 -3.13642 0.00001 0.00075 0.00021 0.00096 -3.13546 D37 -1.06497 -0.00000 0.00081 0.00030 0.00111 -1.06386 D38 1.07500 -0.00002 0.00087 -0.00005 0.00083 1.07583 Item Value Threshold Converged? Maximum Force 0.006680 0.002500 NO RMS Force 0.000952 0.001667 YES Maximum Displacement 0.182339 0.010000 NO RMS Displacement 0.029946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464849 0.000000 3 C 2.383829 1.526720 0.000000 4 O 2.791706 2.409148 1.209676 0.000000 5 C 2.456376 1.538243 2.601648 3.728409 0.000000 6 C 3.831130 2.576597 3.287201 4.443586 1.532070 7 S 5.189780 4.187929 4.961711 6.158205 2.761523 8 C 6.589744 5.367047 5.910866 7.047019 4.189271 9 O 3.472665 2.434826 1.364020 2.256401 2.786682 10 H 1.018493 2.037420 2.474733 2.406156 3.341221 11 H 1.018031 2.044044 3.277400 3.704056 2.710504 12 H 2.151516 1.108532 2.098216 2.738627 2.158402 13 H 2.559591 2.135968 3.491437 4.506671 1.097868 14 H 2.771529 2.162532 2.788329 3.913332 1.094022 15 H 4.069854 2.804836 3.649625 4.672116 2.172480 16 H 4.248436 2.871154 3.040010 4.166992 2.171664 17 H 7.474978 6.328165 6.911232 8.069530 5.043779 18 H 6.773251 5.455230 5.712326 6.806618 4.416090 19 H 6.687032 5.439889 6.077054 7.145685 4.435598 20 H 4.141529 3.246646 1.882751 2.286947 3.749038 6 7 8 9 10 6 C 0.000000 7 S 1.836988 0.000000 8 C 2.792632 1.825213 0.000000 9 O 3.057466 4.523126 5.305708 0.000000 10 H 4.592464 6.089113 7.379698 3.752189 0.000000 11 H 4.041907 5.236600 6.681453 4.333243 1.640950 12 H 2.687059 4.404865 5.324319 3.031003 2.459251 13 H 2.151570 2.889134 4.469949 3.858470 3.531078 14 H 2.172818 2.956796 4.506220 2.669842 3.662312 15 H 1.097092 2.423360 2.942896 3.676764 4.728131 16 H 1.092691 2.421757 2.916491 2.434610 4.880847 17 H 3.760881 2.386944 1.092975 6.260472 8.314641 18 H 2.980897 2.444566 1.094245 4.914750 7.490983 19 H 2.989048 2.446117 1.094391 5.650145 7.416248 20 H 3.971520 5.397634 6.042303 0.969085 4.236540 11 12 13 14 15 11 H 0.000000 12 H 2.404269 0.000000 13 H 2.392562 2.565009 0.000000 14 H 3.194064 3.056780 1.759883 0.000000 15 H 4.125970 2.463017 2.513424 3.081227 0.000000 16 H 4.673903 3.028310 3.064597 2.513509 1.777836 17 H 7.515876 6.336376 5.207709 5.252869 3.953593 18 H 7.019121 5.453586 4.932362 4.627971 3.252205 19 H 6.690625 5.174831 4.630267 4.981820 2.720345 20 H 5.070726 3.774212 4.810838 3.566001 4.542156 16 17 18 19 20 16 H 0.000000 17 H 3.929699 0.000000 18 H 2.685808 1.777857 0.000000 19 H 3.224129 1.777570 1.788637 0.000000 20 H 3.231233 6.986764 5.524482 6.395481 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.367060 1.691663 -0.099944 2 6 0 1.457408 0.637167 0.354322 3 6 0 2.162769 -0.679384 0.038041 4 8 0 3.314230 -0.897736 0.337667 5 6 0 0.072231 0.835251 -0.284615 6 6 0 -1.038345 -0.003198 0.356371 7 16 0 -2.655192 0.420002 -0.406014 8 6 0 -3.728746 -0.735396 0.512648 9 8 0 1.386217 -1.601942 -0.599459 10 1 0 3.297710 1.507427 0.270563 11 1 0 2.062703 2.587916 0.274868 12 1 0 1.331656 0.625297 1.455634 13 1 0 -0.183063 1.897606 -0.177194 14 1 0 0.136223 0.632035 -1.357691 15 1 0 -1.093681 0.196678 1.433682 16 1 0 -0.847275 -1.069016 0.209753 17 1 0 -4.747081 -0.589809 0.143334 18 1 0 -3.435658 -1.774696 0.335656 19 1 0 -3.711632 -0.526621 1.586804 20 1 0 1.948268 -2.377698 -0.745840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8367013 0.5789414 0.5094273 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.8337416690 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544202869 A.U. after 12 cycles Convg = 0.5923D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009031685 RMS 0.001271400 Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.24D-01 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00022 0.00231 0.00290 0.00358 0.00521 Eigenvalues --- 0.00784 0.02734 0.03656 0.03982 0.04411 Eigenvalues --- 0.04569 0.04775 0.04981 0.05350 0.05662 Eigenvalues --- 0.07187 0.08523 0.09585 0.10135 0.11122 Eigenvalues --- 0.12573 0.13942 0.15778 0.16003 0.16007 Eigenvalues --- 0.16017 0.16127 0.16986 0.18658 0.19937 Eigenvalues --- 0.22156 0.23282 0.24850 0.25097 0.25590 Eigenvalues --- 0.26352 0.27273 0.27631 0.32455 0.34305 Eigenvalues --- 0.34359 0.34384 0.34603 0.34726 0.34798 Eigenvalues --- 0.34800 0.35008 0.36429 0.37565 0.43905 Eigenvalues --- 0.43944 0.62812 1.02176 2.912961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.54353 -2.70187 2.04999 -0.89165 Cosine: 0.968 > 0.710 Length: 1.220 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05235520 RMS(Int)= 0.00273177 Iteration 2 RMS(Cart)= 0.00370963 RMS(Int)= 0.00002013 Iteration 3 RMS(Cart)= 0.00001424 RMS(Int)= 0.00001811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76816 0.00196 -0.00237 -0.00204 -0.00441 2.76376 R2 1.92467 0.00004 -0.00029 -0.00032 -0.00061 1.92407 R3 1.92380 0.00002 -0.00041 -0.00038 -0.00079 1.92301 R4 2.88508 0.00141 -0.00168 -0.00158 -0.00326 2.88183 R5 2.90686 0.00004 0.00094 0.00268 0.00363 2.91048 R6 2.09482 0.00023 0.00136 0.00150 0.00286 2.09768 R7 2.28596 0.00177 -0.00100 -0.00033 -0.00133 2.28462 R8 2.57763 -0.00903 0.00466 0.00320 0.00786 2.58548 R9 2.89519 0.00004 -0.00007 0.00060 0.00053 2.89572 R10 2.07467 -0.00003 -0.00015 -0.00030 -0.00044 2.07423 R11 2.06740 0.00019 0.00014 0.00025 0.00039 2.06779 R12 3.47140 0.00036 -0.00015 0.00015 0.00000 3.47141 R13 2.07320 0.00034 0.00007 0.00007 0.00014 2.07334 R14 2.06489 0.00014 -0.00050 -0.00047 -0.00097 2.06391 R15 3.44915 0.00041 -0.00018 -0.00005 -0.00023 3.44893 R16 2.06542 0.00014 0.00001 0.00000 0.00001 2.06543 R17 2.06782 0.00018 -0.00001 -0.00002 -0.00002 2.06780 R18 2.06810 0.00020 0.00002 0.00001 0.00002 2.06812 R19 1.83130 0.00675 -0.00280 -0.00100 -0.00381 1.82750 A1 1.90117 -0.00019 0.00102 0.00150 0.00251 1.90368 A2 1.91126 -0.00021 0.00141 0.00198 0.00337 1.91464 A3 1.87392 0.00012 0.00195 0.00249 0.00441 1.87833 A4 1.84380 -0.00030 0.00233 0.00544 0.00777 1.85157 A5 1.91525 -0.00030 -0.00024 0.00012 -0.00013 1.91512 A6 1.96735 0.00035 0.00041 0.00029 0.00069 1.96804 A7 2.02755 0.00057 0.00132 -0.00076 0.00054 2.02809 A8 1.82243 -0.00027 -0.00082 -0.00255 -0.00338 1.81905 A9 1.88798 -0.00001 -0.00287 -0.00250 -0.00538 1.88260 A10 2.14614 0.00077 0.00166 0.00394 0.00552 2.15165 A11 2.00098 0.00007 -0.00023 -0.00158 -0.00190 1.99908 A12 2.13600 -0.00084 -0.00134 -0.00235 -0.00378 2.13222 A13 1.99161 0.00039 0.00168 0.00304 0.00471 1.99632 A14 1.86854 -0.00019 -0.00148 -0.00210 -0.00358 1.86496 A15 1.90797 -0.00011 0.00030 0.00079 0.00108 1.90906 A16 1.89659 -0.00017 -0.00097 -0.00022 -0.00119 1.89541 A17 1.92956 0.00010 0.00059 -0.00011 0.00047 1.93003 A18 1.86431 -0.00005 -0.00033 -0.00179 -0.00212 1.86219 A19 1.91591 -0.00032 -0.00050 -0.00002 -0.00053 1.91538 A20 1.92591 0.00000 -0.00050 -0.00083 -0.00134 1.92457 A21 1.92934 0.00037 0.00022 0.00103 0.00125 1.93059 A22 1.89776 0.00006 -0.00033 -0.00009 -0.00042 1.89734 A23 1.89962 0.00011 0.00060 0.00019 0.00079 1.90041 A24 1.89472 -0.00022 0.00053 -0.00029 0.00025 1.89497 A25 1.73450 0.00036 -0.00057 0.00020 -0.00037 1.73413 A26 1.86881 0.00001 0.00027 0.00048 0.00075 1.86956 A27 1.94151 0.00008 -0.00004 -0.00022 -0.00026 1.94125 A28 1.94341 0.00010 0.00000 -0.00011 -0.00011 1.94331 A29 1.89802 -0.00006 -0.00006 -0.00002 -0.00007 1.89795 A30 1.89738 -0.00004 -0.00004 -0.00000 -0.00004 1.89734 A31 1.91321 -0.00011 -0.00012 -0.00011 -0.00024 1.91297 A32 1.85650 -0.00169 -0.00112 0.00028 -0.00085 1.85565 D1 -0.86584 0.00030 0.01968 0.03271 0.05239 -0.81345 D2 -3.06402 -0.00002 0.01669 0.03005 0.04675 -3.01727 D3 1.11382 -0.00003 0.02025 0.03296 0.05322 1.16703 D4 -2.91044 0.00039 0.01596 0.02774 0.04369 -2.86675 D5 1.17457 0.00007 0.01298 0.02508 0.03804 1.21261 D6 -0.93078 0.00006 0.01653 0.02799 0.04451 -0.88627 D7 0.85356 -0.00012 -0.05174 -0.08859 -0.14033 0.71323 D8 -2.29984 -0.00003 -0.06270 -0.08818 -0.15090 -2.45073 D9 2.98097 -0.00037 -0.04945 -0.08483 -0.13426 2.84671 D10 -0.17243 -0.00029 -0.06040 -0.08441 -0.14483 -0.31725 D11 -1.22488 -0.00025 -0.05287 -0.09019 -0.14304 -1.36792 D12 1.90490 -0.00016 -0.06382 -0.08977 -0.15360 1.75130 D13 -2.90847 0.00017 0.01644 0.02674 0.04318 -2.86529 D14 -0.80930 0.00006 0.01523 0.02686 0.04209 -0.76721 D15 1.20407 -0.00016 0.01420 0.02404 0.03824 1.24231 D16 1.28555 0.00041 0.01264 0.02003 0.03268 1.31823 D17 -2.89846 0.00030 0.01143 0.02016 0.03159 -2.86687 D18 -0.88509 0.00008 0.01040 0.01734 0.02774 -0.85735 D19 -0.75572 0.00041 0.01494 0.02555 0.04049 -0.71522 D20 1.34346 0.00030 0.01372 0.02568 0.03940 1.38285 D21 -2.92636 0.00008 0.01269 0.02286 0.03555 -2.89081 D22 3.13405 0.00025 0.00901 0.00680 0.01576 -3.13338 D23 -0.01927 0.00035 -0.00190 0.00725 0.00539 -0.01388 D24 3.06520 -0.00023 -0.00257 -0.00238 -0.00494 3.06026 D25 0.97390 -0.00011 -0.00153 -0.00173 -0.00326 0.97064 D26 -1.12221 -0.00007 -0.00201 -0.00150 -0.00351 -1.12572 D27 0.98181 -0.00012 -0.00108 -0.00150 -0.00258 0.97923 D28 -1.10950 0.00001 -0.00004 -0.00085 -0.00089 -1.11039 D29 3.07758 0.00004 -0.00052 -0.00062 -0.00114 3.07643 D30 -1.05893 -0.00001 -0.00044 0.00086 0.00043 -1.05850 D31 3.13296 0.00012 0.00060 0.00151 0.00211 3.13506 D32 1.03684 0.00015 0.00012 0.00174 0.00186 1.03870 D33 3.11989 0.00018 -0.00410 -0.00270 -0.00680 3.11309 D34 -1.05491 0.00002 -0.00523 -0.00378 -0.00901 -1.06392 D35 1.00612 -0.00015 -0.00443 -0.00407 -0.00850 0.99762 D36 -3.13546 0.00001 0.00080 -0.00006 0.00074 -3.13472 D37 -1.06386 -0.00001 0.00087 0.00010 0.00096 -1.06290 D38 1.07583 -0.00001 0.00068 -0.00029 0.00040 1.07623 Item Value Threshold Converged? Maximum Force 0.009032 0.002500 NO RMS Force 0.001271 0.001667 YES Maximum Displacement 0.305389 0.010000 NO RMS Displacement 0.052566 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462518 0.000000 3 C 2.387598 1.524997 0.000000 4 O 2.752306 2.410525 1.208971 0.000000 5 C 2.455967 1.540162 2.602259 3.719116 0.000000 6 C 3.827530 2.582373 3.311447 4.491166 1.532350 7 S 5.182697 4.191533 4.979636 6.183465 2.761237 8 C 6.583144 5.372531 5.939472 7.111367 4.188720 9 O 3.530161 2.435282 1.368177 2.257160 2.807372 10 H 1.018172 2.036866 2.460556 2.348387 3.340090 11 H 1.017615 2.043994 3.275935 3.667538 2.730122 12 H 2.151123 1.110044 2.095163 2.792558 2.157138 13 H 2.539500 2.134762 3.486028 4.485984 1.097634 14 H 2.790926 2.165166 2.779915 3.865881 1.094227 15 H 4.051914 2.808879 3.678989 4.749811 2.171812 16 H 4.258926 2.879959 3.075152 4.233340 2.172424 17 H 7.467999 6.333480 6.937613 8.124906 5.043715 18 H 6.772361 5.459802 5.742817 6.877754 4.412873 19 H 6.675428 5.446753 6.109567 7.230278 4.437079 20 H 4.189286 3.244789 1.884351 2.285617 3.761731 6 7 8 9 10 6 C 0.000000 7 S 1.836989 0.000000 8 C 2.792104 1.825093 0.000000 9 O 3.046504 4.537935 5.288566 0.000000 10 H 4.595638 6.086738 7.381987 3.777891 0.000000 11 H 4.038155 5.240072 6.672981 4.377513 1.643010 12 H 2.674721 4.397317 5.312520 2.964035 2.479716 13 H 2.150765 2.886257 4.469669 3.880000 3.522058 14 H 2.173560 2.956647 4.503535 2.731492 3.663456 15 H 1.097164 2.423083 2.946972 3.639172 4.728813 16 H 1.092175 2.422020 2.911869 2.413566 4.891582 17 H 3.760779 2.387436 1.092979 6.253207 8.315546 18 H 2.979529 2.444246 1.094232 4.890174 7.494999 19 H 2.988564 2.445936 1.094403 5.614542 7.420276 20 H 3.971897 5.416374 6.040817 0.967071 4.252937 11 12 13 14 15 11 H 0.000000 12 H 2.391812 0.000000 13 H 2.403122 2.576893 0.000000 14 H 3.244727 3.054389 1.758472 0.000000 15 H 4.093968 2.451440 2.511799 3.081241 0.000000 16 H 4.678766 3.007448 3.064105 2.515751 1.777634 17 H 7.510929 6.326461 5.207646 5.250680 3.957106 18 H 7.014187 5.435771 4.929520 4.621745 3.257434 19 H 6.669386 5.165533 4.633572 4.981264 2.724649 20 H 5.105361 3.719694 4.823461 3.603868 4.524514 16 17 18 19 20 16 H 0.000000 17 H 3.926117 0.000000 18 H 2.680314 1.777804 0.000000 19 H 3.217482 1.777554 1.788488 0.000000 20 H 3.230515 6.992338 5.519068 6.379521 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.351566 1.705369 -0.063589 2 6 0 1.456560 0.627665 0.356504 3 6 0 2.179119 -0.674266 0.027109 4 8 0 3.363010 -0.839950 0.207557 5 6 0 0.072173 0.819586 -0.290595 6 6 0 -1.047286 -0.004317 0.354458 7 16 0 -2.657457 0.423416 -0.419443 8 6 0 -3.741471 -0.723112 0.497810 9 8 0 1.372579 -1.662072 -0.468514 10 1 0 3.292128 1.506489 0.271767 11 1 0 2.053487 2.582554 0.357405 12 1 0 1.315889 0.590655 1.456976 13 1 0 -0.178124 1.884181 -0.196835 14 1 0 0.139138 0.605544 -1.361592 15 1 0 -1.105533 0.209219 1.429065 16 1 0 -0.863902 -1.072748 0.221522 17 1 0 -4.757144 -0.575600 0.121974 18 1 0 -3.451287 -1.764330 0.327512 19 1 0 -3.729837 -0.509505 1.571101 20 1 0 1.944255 -2.425861 -0.626749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8663179 0.5769697 0.5053811 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.4966785188 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544371473 A.U. after 12 cycles Convg = 0.6884D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011351622 RMS 0.001583566 Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00231 0.00290 0.00355 0.00521 Eigenvalues --- 0.00786 0.02533 0.03588 0.03934 0.04358 Eigenvalues --- 0.04597 0.04754 0.04949 0.05419 0.05698 Eigenvalues --- 0.07179 0.08573 0.09587 0.10131 0.11113 Eigenvalues --- 0.12613 0.13939 0.15748 0.16000 0.16008 Eigenvalues --- 0.16031 0.16127 0.16867 0.18619 0.20184 Eigenvalues --- 0.22127 0.23283 0.24884 0.25096 0.25578 Eigenvalues --- 0.26572 0.27296 0.27667 0.33375 0.34305 Eigenvalues --- 0.34378 0.34579 0.34606 0.34726 0.34796 Eigenvalues --- 0.34798 0.35049 0.36125 0.39948 0.43903 Eigenvalues --- 0.43943 0.62531 1.01422 1.712211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 0.84158 0.15842 Cosine: 0.998 > 0.970 Length: 0.935 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05214209 RMS(Int)= 0.00251116 Iteration 2 RMS(Cart)= 0.00334251 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76376 0.00192 0.00070 -0.00140 -0.00071 2.76305 R2 1.92407 0.00004 0.00010 -0.00054 -0.00044 1.92362 R3 1.92301 0.00003 0.00012 -0.00081 -0.00068 1.92233 R4 2.88183 0.00156 0.00052 -0.00241 -0.00189 2.87994 R5 2.91048 -0.00000 -0.00057 0.00443 0.00386 2.91434 R6 2.09768 0.00002 -0.00045 0.00337 0.00291 2.10059 R7 2.28462 0.00249 0.00021 0.00001 0.00022 2.28485 R8 2.58548 -0.01135 -0.00124 0.00005 -0.00119 2.58429 R9 2.89572 -0.00015 -0.00008 0.00028 0.00020 2.89592 R10 2.07423 -0.00004 0.00007 -0.00053 -0.00046 2.07377 R11 2.06779 0.00022 -0.00006 0.00079 0.00073 2.06852 R12 3.47141 0.00040 -0.00000 0.00059 0.00059 3.47200 R13 2.07334 0.00034 -0.00002 0.00080 0.00078 2.07412 R14 2.06391 0.00029 0.00015 -0.00054 -0.00038 2.06353 R15 3.44893 0.00045 0.00004 0.00064 0.00067 3.44960 R16 2.06543 0.00014 -0.00000 0.00027 0.00027 2.06570 R17 2.06780 0.00019 0.00000 0.00027 0.00027 2.06807 R18 2.06812 0.00020 -0.00000 0.00039 0.00038 2.06851 R19 1.82750 0.00855 0.00060 0.00162 0.00222 1.82972 A1 1.90368 -0.00014 -0.00040 0.00280 0.00240 1.90608 A2 1.91464 -0.00035 -0.00053 0.00305 0.00251 1.91715 A3 1.87833 0.00016 -0.00070 0.00490 0.00419 1.88251 A4 1.85157 -0.00003 -0.00123 0.00920 0.00797 1.85954 A5 1.91512 -0.00030 0.00002 -0.00100 -0.00098 1.91414 A6 1.96804 0.00034 -0.00011 0.00295 0.00284 1.97089 A7 2.02809 0.00005 -0.00009 -0.00103 -0.00113 2.02696 A8 1.81905 -0.00021 0.00054 -0.00511 -0.00459 1.81446 A9 1.88260 0.00018 0.00085 -0.00483 -0.00399 1.87861 A10 2.15165 0.00112 -0.00087 0.00957 0.00870 2.16035 A11 1.99908 -0.00082 0.00030 -0.00325 -0.00295 1.99613 A12 2.13222 -0.00031 0.00060 -0.00628 -0.00568 2.12654 A13 1.99632 0.00018 -0.00075 0.00549 0.00473 2.00105 A14 1.86496 -0.00017 0.00057 -0.00507 -0.00450 1.86046 A15 1.90906 -0.00003 -0.00017 0.00213 0.00194 1.91099 A16 1.89541 -0.00000 0.00019 -0.00150 -0.00131 1.89410 A17 1.93003 0.00009 -0.00007 0.00219 0.00209 1.93212 A18 1.86219 -0.00010 0.00034 -0.00423 -0.00389 1.85830 A19 1.91538 -0.00037 0.00008 -0.00105 -0.00097 1.91441 A20 1.92457 0.00003 0.00021 -0.00222 -0.00201 1.92256 A21 1.93059 0.00036 -0.00020 0.00311 0.00291 1.93350 A22 1.89734 0.00012 0.00007 -0.00102 -0.00096 1.89638 A23 1.90041 0.00012 -0.00013 0.00270 0.00257 1.90298 A24 1.89497 -0.00026 -0.00004 -0.00152 -0.00156 1.89341 A25 1.73413 0.00036 0.00006 0.00051 0.00057 1.73470 A26 1.86956 -0.00007 -0.00012 0.00104 0.00093 1.87048 A27 1.94125 0.00010 0.00004 0.00011 0.00015 1.94140 A28 1.94331 0.00013 0.00002 0.00005 0.00006 1.94337 A29 1.89795 -0.00004 0.00001 -0.00040 -0.00039 1.89755 A30 1.89734 -0.00003 0.00001 -0.00001 -0.00000 1.89733 A31 1.91297 -0.00010 0.00004 -0.00076 -0.00073 1.91224 A32 1.85565 -0.00189 0.00013 -0.00641 -0.00627 1.84938 D1 -0.81345 0.00009 -0.00830 0.06133 0.05303 -0.76041 D2 -3.01727 0.00023 -0.00741 0.05719 0.04978 -2.96749 D3 1.16703 -0.00001 -0.00843 0.06207 0.05365 1.22068 D4 -2.86675 0.00018 -0.00692 0.05201 0.04508 -2.82167 D5 1.21261 0.00032 -0.00603 0.04786 0.04183 1.25444 D6 -0.88627 0.00008 -0.00705 0.05274 0.04569 -0.84058 D7 0.71323 0.00013 0.02223 -0.16429 -0.14207 0.57116 D8 -2.45073 -0.00012 0.02391 -0.16244 -0.13854 -2.58927 D9 2.84671 -0.00024 0.02127 -0.15923 -0.13796 2.70875 D10 -0.31725 -0.00050 0.02294 -0.15738 -0.13443 -0.45168 D11 -1.36792 -0.00014 0.02266 -0.16938 -0.14672 -1.51464 D12 1.75130 -0.00039 0.02433 -0.16753 -0.14319 1.60811 D13 -2.86529 0.00003 -0.00684 0.05019 0.04335 -2.82193 D14 -0.76721 0.00003 -0.00667 0.04812 0.04145 -0.72576 D15 1.24231 -0.00019 -0.00606 0.04154 0.03548 1.27778 D16 1.31823 0.00027 -0.00518 0.03958 0.03441 1.35264 D17 -2.86687 0.00026 -0.00500 0.03751 0.03250 -2.83437 D18 -0.85735 0.00005 -0.00439 0.03092 0.02653 -0.83083 D19 -0.71522 0.00038 -0.00641 0.05011 0.04370 -0.67152 D20 1.38285 0.00037 -0.00624 0.04804 0.04180 1.42465 D21 -2.89081 0.00015 -0.00563 0.04146 0.03583 -2.85499 D22 -3.13338 0.00041 -0.00250 0.01619 0.01371 -3.11967 D23 -0.01388 0.00018 -0.00085 0.01824 0.01737 0.00349 D24 3.06026 -0.00018 0.00078 -0.01149 -0.01071 3.04955 D25 0.97064 -0.00011 0.00052 -0.00818 -0.00767 0.96297 D26 -1.12572 -0.00004 0.00056 -0.00685 -0.00630 -1.13202 D27 0.97923 -0.00009 0.00041 -0.00750 -0.00709 0.97214 D28 -1.11039 -0.00001 0.00014 -0.00418 -0.00404 -1.11443 D29 3.07643 0.00005 0.00018 -0.00285 -0.00267 3.07376 D30 -1.05850 -0.00002 -0.00007 -0.00274 -0.00280 -1.06130 D31 3.13506 0.00005 -0.00033 0.00058 0.00025 3.13531 D32 1.03870 0.00012 -0.00029 0.00191 0.00162 1.04032 D33 3.11309 0.00016 0.00108 -0.00132 -0.00024 3.11285 D34 -1.06392 0.00004 0.00143 -0.00530 -0.00387 -1.06779 D35 0.99762 -0.00013 0.00135 -0.00618 -0.00484 0.99279 D36 -3.13472 0.00001 -0.00012 -0.00190 -0.00202 -3.13674 D37 -1.06290 -0.00002 -0.00015 -0.00169 -0.00184 -1.06474 D38 1.07623 0.00001 -0.00006 -0.00256 -0.00262 1.07360 Item Value Threshold Converged? Maximum Force 0.011352 0.002500 NO RMS Force 0.001584 0.001667 YES Maximum Displacement 0.290269 0.010000 NO RMS Displacement 0.052493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462145 0.000000 3 C 2.393626 1.523996 0.000000 4 O 2.725815 2.415254 1.209089 0.000000 5 C 2.456512 1.542203 2.602232 3.704329 0.000000 6 C 3.824207 2.588116 3.335407 4.530542 1.532456 7 S 5.174232 4.194797 4.998872 6.199513 2.760652 8 C 6.576538 5.379467 5.973526 7.169507 4.189340 9 O 3.572422 2.431603 1.367547 2.253168 2.832841 10 H 1.017938 2.038019 2.449656 2.309518 3.338792 11 H 1.017254 2.045118 3.275312 3.644412 2.751921 12 H 2.153975 1.111586 2.091795 2.850503 2.157034 13 H 2.519515 2.132943 3.479440 4.460059 1.097389 14 H 2.810346 2.168670 2.771807 3.811157 1.094613 15 H 4.032660 2.810536 3.705419 4.817770 2.170755 16 H 4.272139 2.891504 3.112939 4.293276 2.174462 17 H 7.460089 6.339923 6.970063 8.174065 5.044617 18 H 6.777604 5.471449 5.784839 6.948484 4.414765 19 H 6.659783 5.451084 6.143346 7.305254 4.437159 20 H 4.223339 3.239956 1.880409 2.273737 3.779936 6 7 8 9 10 6 C 0.000000 7 S 1.837301 0.000000 8 C 2.793288 1.825449 0.000000 9 O 3.054189 4.575446 5.306276 0.000000 10 H 4.599827 6.083148 7.385838 3.788843 0.000000 11 H 4.035139 5.241964 6.662238 4.404649 1.645042 12 H 2.663293 4.389598 5.300862 2.892865 2.504030 13 H 2.149709 2.880433 4.466486 3.903364 3.511159 14 H 2.175453 2.959147 4.506495 2.796357 3.663014 15 H 1.097575 2.422894 2.949692 3.616208 4.729273 16 H 1.091972 2.424173 2.912741 2.421076 4.906748 17 H 3.762357 2.388592 1.093121 6.281780 8.316870 18 H 2.981986 2.444791 1.094376 4.909142 7.507558 19 H 2.988536 2.446454 1.094606 5.608909 7.421877 20 H 3.990299 5.459476 6.077498 0.968248 4.254207 11 12 13 14 15 11 H 0.000000 12 H 2.382520 0.000000 13 H 2.417645 2.590466 0.000000 14 H 3.295446 3.052964 1.756036 0.000000 15 H 4.061585 2.438806 2.510728 3.082051 0.000000 16 H 4.685509 2.988825 3.064474 2.520817 1.776807 17 H 7.502262 6.316029 5.203560 5.254586 3.959154 18 H 7.012418 5.422931 4.927715 4.625148 3.262852 19 H 6.642022 5.152684 4.631958 4.983543 2.726142 20 H 5.124475 3.662178 4.839009 3.647062 4.521470 16 17 18 19 20 16 H 0.000000 17 H 3.928435 0.000000 18 H 2.682825 1.777786 0.000000 19 H 3.214671 1.777834 1.788314 0.000000 20 H 3.256226 7.038251 5.561122 6.396722 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.330433 -1.722257 -0.017867 2 6 0 -1.452650 -0.617165 0.364412 3 6 0 -2.196465 0.667334 0.018919 4 8 0 -3.398630 0.783822 0.074843 5 6 0 -0.070474 -0.800104 -0.294765 6 6 0 1.057467 0.013254 0.349144 7 16 0 2.660802 -0.423556 -0.434558 8 6 0 3.758967 0.710998 0.481457 9 8 0 -1.386927 1.707770 -0.344848 10 1 0 -3.281040 -1.513521 0.280415 11 1 0 -2.036278 -2.575288 0.451831 12 1 0 -1.295600 -0.548992 1.462734 13 1 0 0.177443 -1.865950 -0.212460 14 1 0 -0.144036 -0.580254 -1.364546 15 1 0 1.119069 -0.209138 1.422186 16 1 0 0.881434 1.084005 0.227048 17 1 0 4.772219 0.556116 0.101661 18 1 0 3.477389 1.755400 0.315333 19 1 0 3.749373 0.495023 1.554502 20 1 0 -1.976394 2.456672 -0.515662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8852196 0.5739456 0.5015528 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.9768312892 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544653625 A.U. after 15 cycles Convg = 0.4991D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010165884 RMS 0.001428138 Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00231 0.00290 0.00359 0.00517 Eigenvalues --- 0.00772 0.02657 0.03474 0.03855 0.04304 Eigenvalues --- 0.04702 0.04739 0.04916 0.05471 0.05740 Eigenvalues --- 0.07187 0.08616 0.09588 0.10124 0.11075 Eigenvalues --- 0.12639 0.13926 0.15699 0.15992 0.16007 Eigenvalues --- 0.16038 0.16079 0.16384 0.18646 0.20326 Eigenvalues --- 0.21955 0.23270 0.24855 0.25068 0.25526 Eigenvalues --- 0.26555 0.27288 0.27668 0.29967 0.34226 Eigenvalues --- 0.34306 0.34380 0.34604 0.34653 0.34727 Eigenvalues --- 0.34798 0.34804 0.35594 0.38909 0.43895 Eigenvalues --- 0.43944 0.59997 0.70054 1.041581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.22991 -1.22991 Cosine: 0.923 > 0.500 Length: 1.284 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07955096 RMS(Int)= 0.00858081 Iteration 2 RMS(Cart)= 0.01230653 RMS(Int)= 0.00015421 Iteration 3 RMS(Cart)= 0.00023093 RMS(Int)= 0.00002926 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76305 0.00072 -0.00087 0.00052 -0.00035 2.76271 R2 1.92362 0.00001 -0.00055 -0.00010 -0.00064 1.92298 R3 1.92233 0.00005 -0.00084 -0.00010 -0.00094 1.92139 R4 2.87994 0.00106 -0.00233 -0.00024 -0.00257 2.87737 R5 2.91434 -0.00025 0.00475 0.00085 0.00559 2.91994 R6 2.10059 -0.00044 0.00358 -0.00048 0.00311 2.10370 R7 2.28485 0.00269 0.00028 0.00250 0.00277 2.28762 R8 2.58429 -0.01017 -0.00147 -0.01144 -0.01291 2.57138 R9 2.89592 -0.00041 0.00025 -0.00046 -0.00021 2.89571 R10 2.07377 -0.00003 -0.00057 -0.00020 -0.00077 2.07300 R11 2.06852 0.00013 0.00090 0.00040 0.00130 2.06982 R12 3.47200 0.00025 0.00073 0.00019 0.00092 3.47291 R13 2.07412 0.00012 0.00096 0.00041 0.00137 2.07548 R14 2.06353 0.00045 -0.00047 0.00054 0.00007 2.06360 R15 3.44960 0.00027 0.00083 0.00042 0.00125 3.45085 R16 2.06570 0.00003 0.00033 0.00004 0.00037 2.06606 R17 2.06807 0.00010 0.00034 0.00019 0.00052 2.06859 R18 2.06851 0.00007 0.00047 0.00014 0.00062 2.06912 R19 1.82972 0.00738 0.00273 0.00571 0.00845 1.83817 A1 1.90608 -0.00004 0.00295 -0.00002 0.00291 1.90899 A2 1.91715 -0.00048 0.00309 -0.00142 0.00165 1.91879 A3 1.88251 0.00020 0.00515 0.00173 0.00684 1.88936 A4 1.85954 0.00035 0.00980 0.00065 0.01044 1.86998 A5 1.91414 0.00006 -0.00120 -0.00099 -0.00216 1.91198 A6 1.97089 0.00010 0.00350 0.00307 0.00656 1.97745 A7 2.02696 -0.00106 -0.00139 -0.00621 -0.00763 2.01933 A8 1.81446 0.00017 -0.00565 0.00316 -0.00258 1.81188 A9 1.87861 0.00037 -0.00490 0.00064 -0.00430 1.87431 A10 2.16035 0.00081 0.01070 0.00230 0.01290 2.17326 A11 1.99613 -0.00207 -0.00363 -0.00476 -0.00848 1.98765 A12 2.12654 0.00123 -0.00698 0.00199 -0.00508 2.12147 A13 2.00105 -0.00034 0.00582 0.00135 0.00714 2.00820 A14 1.86046 -0.00001 -0.00554 -0.00121 -0.00674 1.85372 A15 1.91099 0.00011 0.00238 -0.00114 0.00118 1.91217 A16 1.89410 0.00035 -0.00161 0.00163 0.00006 1.89416 A17 1.93212 0.00002 0.00257 0.00014 0.00266 1.93478 A18 1.85830 -0.00010 -0.00478 -0.00095 -0.00573 1.85256 A19 1.91441 -0.00029 -0.00120 -0.00100 -0.00221 1.91220 A20 1.92256 0.00008 -0.00247 -0.00002 -0.00249 1.92008 A21 1.93350 0.00018 0.00358 0.00183 0.00542 1.93892 A22 1.89638 0.00018 -0.00118 0.00036 -0.00083 1.89555 A23 1.90298 0.00004 0.00316 0.00046 0.00361 1.90659 A24 1.89341 -0.00019 -0.00192 -0.00165 -0.00356 1.88985 A25 1.73470 0.00018 0.00070 0.00066 0.00136 1.73606 A26 1.87048 -0.00022 0.00114 -0.00059 0.00054 1.87103 A27 1.94140 0.00008 0.00019 0.00065 0.00084 1.94224 A28 1.94337 0.00011 0.00008 -0.00001 0.00007 1.94344 A29 1.89755 0.00004 -0.00048 -0.00007 -0.00055 1.89700 A30 1.89733 0.00001 -0.00000 0.00006 0.00006 1.89739 A31 1.91224 -0.00002 -0.00089 -0.00006 -0.00095 1.91129 A32 1.84938 -0.00104 -0.00771 -0.00141 -0.00913 1.84025 D1 -0.76041 -0.00037 0.06523 0.02716 0.09238 -0.66804 D2 -2.96749 0.00067 0.06123 0.03504 0.09626 -2.87123 D3 1.22068 0.00009 0.06598 0.03290 0.09892 1.31960 D4 -2.82167 -0.00031 0.05544 0.02591 0.08132 -2.74035 D5 1.25444 0.00073 0.05144 0.03378 0.08520 1.33964 D6 -0.84058 0.00016 0.05620 0.03164 0.08786 -0.75272 D7 0.57116 0.00063 -0.17473 -0.03148 -0.20618 0.36498 D8 -2.58927 -0.00044 -0.17039 -0.05971 -0.23012 -2.81939 D9 2.70875 0.00027 -0.16968 -0.03638 -0.20606 2.50269 D10 -0.45168 -0.00080 -0.16534 -0.06461 -0.23000 -0.68168 D11 -1.51464 0.00027 -0.18045 -0.03679 -0.21719 -1.73183 D12 1.60811 -0.00080 -0.17611 -0.06501 -0.24113 1.36698 D13 -2.82193 -0.00029 0.05332 0.02553 0.07886 -2.74308 D14 -0.72576 -0.00008 0.05098 0.02755 0.07852 -0.64724 D15 1.27778 -0.00015 0.04363 0.02525 0.06887 1.34666 D16 1.35264 -0.00005 0.04232 0.02984 0.07218 1.42482 D17 -2.83437 0.00016 0.03997 0.03187 0.07185 -2.76252 D18 -0.83083 0.00009 0.03263 0.02957 0.06220 -0.76863 D19 -0.67152 0.00010 0.05375 0.02909 0.08285 -0.58867 D20 1.42465 0.00032 0.05141 0.03111 0.08251 1.50716 D21 -2.85499 0.00024 0.04406 0.02881 0.07286 -2.78213 D22 -3.11967 0.00062 0.01686 0.02038 0.03715 -3.08252 D23 0.00349 -0.00043 0.02136 -0.00723 0.01422 0.01771 D24 3.04955 0.00007 -0.01318 0.00143 -0.01175 3.03779 D25 0.96297 -0.00002 -0.00943 0.00163 -0.00782 0.95515 D26 -1.13202 0.00004 -0.00774 0.00252 -0.00523 -1.13725 D27 0.97214 0.00006 -0.00872 0.00095 -0.00777 0.96437 D28 -1.11443 -0.00003 -0.00497 0.00114 -0.00384 -1.11827 D29 3.07376 0.00003 -0.00328 0.00203 -0.00125 3.07251 D30 -1.06130 -0.00003 -0.00344 0.00105 -0.00237 -1.06367 D31 3.13531 -0.00013 0.00030 0.00125 0.00156 3.13687 D32 1.04032 -0.00006 0.00199 0.00214 0.00415 1.04447 D33 3.11285 0.00003 -0.00030 -0.01197 -0.01226 3.10058 D34 -1.06779 0.00006 -0.00476 -0.01237 -0.01713 -1.08493 D35 0.99279 -0.00004 -0.00595 -0.01389 -0.01984 0.97295 D36 -3.13674 0.00000 -0.00249 0.00333 0.00084 -3.13590 D37 -1.06474 -0.00004 -0.00227 0.00325 0.00098 -1.06376 D38 1.07360 0.00007 -0.00323 0.00363 0.00040 1.07400 Item Value Threshold Converged? Maximum Force 0.010166 0.002500 NO RMS Force 0.001428 0.001667 YES Maximum Displacement 0.433305 0.010000 NO RMS Displacement 0.087117 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461962 0.000000 3 C 2.401663 1.522638 0.000000 4 O 2.703766 2.423405 1.210556 0.000000 5 C 2.456943 1.545164 2.597393 3.667403 0.000000 6 C 3.814517 2.596435 3.376908 4.577546 1.532345 7 S 5.156854 4.199022 5.025363 6.201101 2.758852 8 C 6.562819 5.390695 6.027003 7.235885 4.189945 9 O 3.615180 2.418209 1.360716 2.245181 2.885089 10 H 1.017598 2.039610 2.429139 2.270046 3.332025 11 H 1.016756 2.045713 3.269144 3.622639 2.793741 12 H 2.159648 1.113230 2.089764 2.938027 2.157551 13 H 2.484046 2.130087 3.462067 4.402264 1.096983 14 H 2.845362 2.172646 2.743654 3.704435 1.095299 15 H 3.995601 2.814839 3.759434 4.914931 2.169386 16 H 4.289538 2.907669 3.178019 4.374206 2.178281 17 H 7.443848 6.349645 7.017442 8.222401 5.044724 18 H 6.777566 5.484462 5.845962 7.029163 4.413120 19 H 6.638033 5.465553 6.207136 7.407969 4.442538 20 H 4.259806 3.228642 1.871477 2.255121 3.819967 6 7 8 9 10 6 C 0.000000 7 S 1.837787 0.000000 8 C 2.795772 1.826110 0.000000 9 O 3.104496 4.667482 5.374412 0.000000 10 H 4.603581 6.071930 7.390495 3.777927 0.000000 11 H 4.027762 5.250754 6.648592 4.414971 1.648455 12 H 2.643495 4.379803 5.286582 2.764927 2.548753 13 H 2.149356 2.873802 4.467718 3.947039 3.485775 14 H 2.177787 2.960426 4.504989 2.899704 3.655699 15 H 1.098299 2.423178 2.961448 3.620064 4.730488 16 H 1.092010 2.427459 2.908100 2.484614 4.928639 17 H 3.764908 2.389753 1.093314 6.363114 8.315941 18 H 2.985000 2.446227 1.094652 4.979102 7.520344 19 H 2.991665 2.447342 1.094933 5.645688 7.432706 20 H 4.052280 5.556450 6.170866 0.972717 4.232362 11 12 13 14 15 11 H 0.000000 12 H 2.364435 0.000000 13 H 2.455478 2.620349 0.000000 14 H 3.389272 3.047067 1.752493 0.000000 15 H 4.001069 2.423830 2.510231 3.083271 0.000000 16 H 4.689703 2.948777 3.066747 2.529482 1.775146 17 H 7.494545 6.304645 5.203056 5.252784 3.969332 18 H 7.005432 5.398342 4.926508 4.619292 3.278519 19 H 6.605890 5.145316 4.641739 4.986711 2.739253 20 H 5.127428 3.560464 4.870055 3.717570 4.553777 16 17 18 19 20 16 H 0.000000 17 H 3.926068 0.000000 18 H 2.679027 1.777817 0.000000 19 H 3.204955 1.778292 1.788204 0.000000 20 H 3.340245 7.142323 5.662663 6.465681 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.289907 -1.747491 0.067755 2 6 0 -1.444474 -0.596985 0.382259 3 6 0 -2.222631 0.652009 -0.008780 4 8 0 -3.424980 0.697501 -0.141949 5 6 0 -0.066369 -0.767427 -0.295464 6 6 0 1.076194 0.024778 0.348773 7 16 0 2.666009 -0.422291 -0.457501 8 6 0 3.787061 0.701746 0.444974 9 8 0 -1.447876 1.761355 -0.152490 10 1 0 -3.258186 -1.525199 0.288044 11 1 0 -2.010774 -2.547022 0.630451 12 1 0 -1.264985 -0.467601 1.473279 13 1 0 0.173852 -1.836154 -0.236411 14 1 0 -0.150697 -0.532707 -1.361989 15 1 0 1.145238 -0.217187 1.417860 16 1 0 0.912920 1.100058 0.250797 17 1 0 4.793673 0.540183 0.050049 18 1 0 3.511858 1.749259 0.286096 19 1 0 3.791460 0.483528 1.517932 20 1 0 -2.066993 2.486363 -0.345453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8894330 0.5687713 0.4968582 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.0668865309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544921269 A.U. after 13 cycles Convg = 0.6287D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004393553 RMS 0.001036959 Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.79D-01 RLast= 6.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00231 0.00290 0.00360 0.00523 Eigenvalues --- 0.00695 0.02192 0.03436 0.03960 0.04248 Eigenvalues --- 0.04693 0.04783 0.04915 0.05483 0.05735 Eigenvalues --- 0.07118 0.08680 0.09585 0.10117 0.11018 Eigenvalues --- 0.12710 0.13849 0.15159 0.15908 0.16011 Eigenvalues --- 0.16026 0.16052 0.16205 0.18535 0.20514 Eigenvalues --- 0.21113 0.23136 0.23435 0.24976 0.25263 Eigenvalues --- 0.25795 0.26874 0.27427 0.27718 0.34018 Eigenvalues --- 0.34306 0.34384 0.34603 0.34721 0.34729 Eigenvalues --- 0.34799 0.34803 0.35653 0.39555 0.43896 Eigenvalues --- 0.43946 0.50600 0.64304 1.031341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.657 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.91442 0.08558 Cosine: 1.000 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07226631 RMS(Int)= 0.00997609 Iteration 2 RMS(Cart)= 0.01500509 RMS(Int)= 0.00032213 Iteration 3 RMS(Cart)= 0.00034896 RMS(Int)= 0.00021160 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76271 -0.00056 0.00003 0.02446 0.02449 2.78720 R2 1.92298 0.00000 0.00005 0.00157 0.00162 1.92461 R3 1.92139 0.00008 0.00008 0.00164 0.00172 1.92311 R4 2.87737 0.00019 0.00022 0.01145 0.01167 2.88904 R5 2.91994 -0.00010 -0.00048 -0.00403 -0.00450 2.91543 R6 2.10370 -0.00149 -0.00027 -0.00598 -0.00624 2.09746 R7 2.28762 0.00164 -0.00024 0.01041 0.01017 2.29779 R8 2.57138 -0.00439 0.00110 -0.06129 -0.06019 2.51119 R9 2.89571 -0.00087 0.00002 -0.00289 -0.00287 2.89284 R10 2.07300 -0.00007 0.00007 0.00036 0.00043 2.07342 R11 2.06982 -0.00003 -0.00011 0.00099 0.00088 2.07069 R12 3.47291 -0.00004 -0.00008 0.00260 0.00253 3.47544 R13 2.07548 -0.00030 -0.00012 0.00263 0.00251 2.07800 R14 2.06360 0.00083 -0.00001 0.00528 0.00527 2.06888 R15 3.45085 -0.00003 -0.00011 0.00456 0.00445 3.45530 R16 2.06606 -0.00010 -0.00003 0.00111 0.00107 2.06714 R17 2.06859 -0.00008 -0.00004 0.00139 0.00134 2.06994 R18 2.06912 -0.00015 -0.00005 0.00151 0.00146 2.07058 R19 1.83817 0.00318 -0.00072 0.03580 0.03508 1.87325 A1 1.90899 0.00032 -0.00025 -0.00418 -0.00447 1.90451 A2 1.91879 -0.00011 -0.00014 -0.00821 -0.00839 1.91040 A3 1.88936 -0.00006 -0.00059 -0.00687 -0.00754 1.88182 A4 1.86998 0.00153 -0.00089 -0.01015 -0.01120 1.85878 A5 1.91198 0.00067 0.00019 -0.00113 -0.00124 1.91073 A6 1.97745 -0.00040 -0.00056 0.01196 0.01135 1.98880 A7 2.01933 -0.00324 0.00065 -0.01874 -0.01818 2.00115 A8 1.81188 0.00048 0.00022 0.00370 0.00407 1.81595 A9 1.87431 0.00084 0.00037 0.01498 0.01534 1.88965 A10 2.17326 0.00057 -0.00110 0.00607 0.00384 2.17709 A11 1.98765 -0.00390 0.00073 -0.00568 -0.00608 1.98158 A12 2.12147 0.00332 0.00043 0.00285 0.00216 2.12363 A13 2.00820 -0.00196 -0.00061 -0.01004 -0.01064 1.99755 A14 1.85372 0.00047 0.00058 0.00282 0.00342 1.85714 A15 1.91217 0.00082 -0.00010 0.00105 0.00095 1.91313 A16 1.89416 0.00117 -0.00001 0.00640 0.00640 1.90056 A17 1.93478 -0.00007 -0.00023 0.00386 0.00362 1.93840 A18 1.85256 -0.00028 0.00049 -0.00366 -0.00319 1.84938 A19 1.91220 0.00012 0.00019 -0.00140 -0.00122 1.91098 A20 1.92008 0.00007 0.00021 -0.00020 0.00001 1.92009 A21 1.93892 -0.00027 -0.00046 0.00614 0.00567 1.94459 A22 1.89555 0.00025 0.00007 0.00015 0.00022 1.89577 A23 1.90659 -0.00016 -0.00031 0.00431 0.00399 1.91058 A24 1.88985 -0.00000 0.00030 -0.00914 -0.00883 1.88102 A25 1.73606 -0.00004 -0.00012 0.00571 0.00559 1.74165 A26 1.87103 -0.00034 -0.00005 -0.00095 -0.00100 1.87003 A27 1.94224 -0.00008 -0.00007 0.00204 0.00197 1.94421 A28 1.94344 0.00012 -0.00001 0.00138 0.00138 1.94482 A29 1.89700 0.00016 0.00005 -0.00120 -0.00115 1.89585 A30 1.89739 0.00003 -0.00000 0.00021 0.00020 1.89759 A31 1.91129 0.00011 0.00008 -0.00156 -0.00148 1.90982 A32 1.84025 0.00073 0.00078 -0.01949 -0.01871 1.82154 D1 -0.66804 -0.00119 -0.00791 -0.04101 -0.04888 -0.71692 D2 -2.87123 0.00139 -0.00824 -0.01027 -0.01848 -2.88971 D3 1.31960 0.00012 -0.00847 -0.03638 -0.04485 1.27475 D4 -2.74035 -0.00123 -0.00696 -0.02516 -0.03213 -2.77248 D5 1.33964 0.00134 -0.00729 0.00558 -0.00172 1.33791 D6 -0.75272 0.00007 -0.00752 -0.02053 -0.02810 -0.78082 D7 0.36498 0.00045 0.01765 0.15604 0.17359 0.53857 D8 -2.81939 0.00017 0.01969 0.24146 0.26107 -2.55832 D9 2.50269 0.00031 0.01763 0.13420 0.15191 2.65460 D10 -0.68168 0.00003 0.01968 0.21962 0.23939 -0.44229 D11 -1.73183 -0.00005 0.01859 0.14521 0.16380 -1.56802 D12 1.36698 -0.00033 0.02064 0.23063 0.25128 1.61827 D13 -2.74308 -0.00087 -0.00675 -0.05053 -0.05727 -2.80035 D14 -0.64724 -0.00025 -0.00672 -0.04656 -0.05327 -0.70051 D15 1.34666 0.00006 -0.00589 -0.04885 -0.05474 1.29191 D16 1.42482 -0.00111 -0.00618 -0.02306 -0.02928 1.39554 D17 -2.76252 -0.00049 -0.00615 -0.01909 -0.02528 -2.78781 D18 -0.76863 -0.00018 -0.00532 -0.02138 -0.02675 -0.79538 D19 -0.58867 -0.00042 -0.00709 -0.02711 -0.03415 -0.62283 D20 1.50716 0.00020 -0.00706 -0.02314 -0.03016 1.47701 D21 -2.78213 0.00051 -0.00624 -0.02543 -0.03162 -2.81375 D22 -3.08252 -0.00033 -0.00318 -0.03801 -0.04113 -3.12364 D23 0.01771 -0.00067 -0.00122 0.04468 0.04340 0.06111 D24 3.03779 0.00050 0.00101 -0.00525 -0.00425 3.03354 D25 0.95515 0.00007 0.00067 -0.00444 -0.00378 0.95138 D26 -1.13725 0.00020 0.00045 0.00317 0.00362 -1.13363 D27 0.96437 0.00031 0.00067 -0.00703 -0.00635 0.95802 D28 -1.11827 -0.00011 0.00033 -0.00622 -0.00588 -1.12415 D29 3.07251 0.00002 0.00011 0.00139 0.00151 3.07403 D30 -1.06367 -0.00001 0.00020 -0.00854 -0.00835 -1.07202 D31 3.13687 -0.00043 -0.00013 -0.00773 -0.00787 3.12900 D32 1.04447 -0.00030 -0.00035 -0.00012 -0.00048 1.04399 D33 3.10058 -0.00017 0.00105 0.03810 0.03915 3.13974 D34 -1.08493 0.00014 0.00147 0.03711 0.03857 -1.04635 D35 0.97295 0.00019 0.00170 0.02866 0.03035 1.00330 D36 -3.13590 -0.00000 -0.00007 -0.00927 -0.00934 3.13795 D37 -1.06376 -0.00007 -0.00008 -0.01015 -0.01024 -1.07400 D38 1.07400 0.00010 -0.00003 -0.00972 -0.00975 1.06425 Item Value Threshold Converged? Maximum Force 0.004394 0.002500 NO RMS Force 0.001037 0.001667 YES Maximum Displacement 0.369737 0.010000 NO RMS Displacement 0.081960 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474921 0.000000 3 C 2.406977 1.528816 0.000000 4 O 2.746825 2.436053 1.215940 0.000000 5 C 2.464341 1.542780 2.585627 3.694690 0.000000 6 C 3.827109 2.584325 3.334239 4.541153 1.530825 7 S 5.171676 4.191055 4.991541 6.196665 2.757636 8 C 6.581711 5.386301 6.000234 7.207514 4.196355 9 O 3.535910 2.392841 1.328865 2.222910 2.769351 10 H 1.018458 2.048590 2.444981 2.312281 3.338926 11 H 1.017664 2.052077 3.278292 3.653050 2.795207 12 H 2.176327 1.109927 2.095926 2.890904 2.164648 13 H 2.509987 2.130787 3.461870 4.449870 1.097208 14 H 2.824924 2.171594 2.735419 3.766151 1.095763 15 H 4.023123 2.799260 3.713766 4.848224 2.169053 16 H 4.292484 2.898248 3.123919 4.311838 2.183109 17 H 7.459729 6.343988 6.992720 8.205566 5.048577 18 H 6.811650 5.500491 5.836368 7.010417 4.439453 19 H 6.648540 5.446896 6.169515 7.349871 4.437143 20 H 4.195793 3.217737 1.844512 2.215414 3.738700 6 7 8 9 10 6 C 0.000000 7 S 1.839124 0.000000 8 C 2.805204 1.828465 0.000000 9 O 3.037229 4.550196 5.348517 0.000000 10 H 4.605456 6.080845 7.399641 3.737313 0.000000 11 H 4.053160 5.270884 6.674233 4.367821 1.645379 12 H 2.653163 4.385123 5.293481 2.862117 2.547313 13 H 2.152926 2.874374 4.463317 3.837329 3.508320 14 H 2.179398 2.966163 4.529666 2.702050 3.647696 15 H 1.099628 2.425482 2.950875 3.621361 4.738517 16 H 1.094802 2.433741 2.938932 2.437446 4.920855 17 H 3.772986 2.391464 1.093883 6.318521 8.324238 18 H 3.003036 2.450380 1.095363 4.987544 7.545587 19 H 2.998403 2.451085 1.095705 5.658338 7.429012 20 H 3.995563 5.455847 6.147291 0.991279 4.199650 11 12 13 14 15 11 H 0.000000 12 H 2.386360 0.000000 13 H 2.465933 2.617949 0.000000 14 H 3.358465 3.055689 1.750942 0.000000 15 H 4.050759 2.424599 2.517396 3.085520 0.000000 16 H 4.709718 2.967945 3.074560 2.537554 1.772791 17 H 7.513414 6.308346 5.194184 5.276105 3.960135 18 H 7.046750 5.425930 4.941384 4.667325 3.269306 19 H 6.626588 5.137502 4.623061 4.998693 2.725035 20 H 5.095093 3.646070 4.792249 3.569183 4.550154 16 17 18 19 20 16 H 0.000000 17 H 3.955565 0.000000 18 H 2.719730 1.778119 0.000000 19 H 3.236332 1.779510 1.788482 0.000000 20 H 3.288245 7.103574 5.665994 6.477179 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.321072 1.733960 -0.010631 2 6 0 1.444639 0.616065 0.386315 3 6 0 2.197193 -0.669262 0.041529 4 8 0 3.407244 -0.788171 0.053661 5 6 0 0.074507 0.765394 -0.306946 6 6 0 -1.059048 -0.023626 0.353301 7 16 0 -2.653638 0.394326 -0.462158 8 6 0 -3.785117 -0.667609 0.504968 9 8 0 1.401948 -1.664913 -0.335494 10 1 0 3.281326 1.512603 0.246604 11 1 0 2.048962 2.574122 0.495060 12 1 0 1.274741 0.543430 1.480754 13 1 0 -0.172630 1.834015 -0.277987 14 1 0 0.168747 0.506543 -1.367517 15 1 0 -1.129934 0.239532 1.418620 16 1 0 -0.886806 -1.102718 0.286347 17 1 0 -4.793269 -0.506264 0.112313 18 1 0 -3.531667 -1.727379 0.393292 19 1 0 -3.774567 -0.400430 1.567546 20 1 0 2.019209 -2.421489 -0.506417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9324384 0.5710993 0.5022364 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.5639585050 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.543678581 A.U. after 15 cycles Convg = 0.5070D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020321769 RMS 0.002901473 Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.03D+00 RLast= 5.53D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00046 0.00231 0.00290 0.00364 0.00518 Eigenvalues --- 0.00758 0.03397 0.03925 0.04295 0.04372 Eigenvalues --- 0.04703 0.04839 0.05298 0.05577 0.05752 Eigenvalues --- 0.07147 0.08610 0.09570 0.10117 0.11087 Eigenvalues --- 0.12654 0.13931 0.15836 0.15988 0.16011 Eigenvalues --- 0.16043 0.16146 0.16895 0.18470 0.20520 Eigenvalues --- 0.22063 0.23373 0.24937 0.25026 0.25603 Eigenvalues --- 0.26647 0.27301 0.27696 0.32818 0.34011 Eigenvalues --- 0.34311 0.34410 0.34626 0.34704 0.34728 Eigenvalues --- 0.34799 0.34810 0.37473 0.39325 0.43894 Eigenvalues --- 0.43949 0.51729 0.64188 1.031011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.794 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02647152 RMS(Int)= 0.00048379 Iteration 2 RMS(Cart)= 0.00064625 RMS(Int)= 0.00014354 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00014354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78720 -0.00711 0.00000 -0.02013 -0.02013 2.76706 R2 1.92461 -0.00011 0.00000 -0.00083 -0.00083 1.92377 R3 1.92311 -0.00002 0.00000 -0.00066 -0.00066 1.92245 R4 2.88904 0.00074 0.00000 -0.00605 -0.00605 2.88299 R5 2.91543 0.00021 0.00000 0.00005 0.00005 2.91548 R6 2.09746 -0.00030 0.00000 0.00162 0.00162 2.09908 R7 2.29779 -0.00217 0.00000 -0.00883 -0.00883 2.28897 R8 2.51119 0.02032 0.00000 0.05178 0.05178 2.56297 R9 2.89284 0.00007 0.00000 0.00173 0.00173 2.89457 R10 2.07342 0.00003 0.00000 0.00006 0.00006 2.07348 R11 2.07069 -0.00075 0.00000 -0.00161 -0.00161 2.06908 R12 3.47544 -0.00065 0.00000 -0.00260 -0.00260 3.47284 R13 2.07800 -0.00092 0.00000 -0.00304 -0.00304 2.07495 R14 2.06888 -0.00122 0.00000 -0.00396 -0.00396 2.06492 R15 3.45530 -0.00110 0.00000 -0.00441 -0.00441 3.45089 R16 2.06714 -0.00049 0.00000 -0.00122 -0.00122 2.06592 R17 2.06994 -0.00050 0.00000 -0.00147 -0.00147 2.06846 R18 2.07058 -0.00064 0.00000 -0.00171 -0.00171 2.06887 R19 1.87325 -0.01159 0.00000 -0.03085 -0.03085 1.84239 A1 1.90451 -0.00122 0.00000 0.00019 0.00018 1.90470 A2 1.91040 0.00036 0.00000 0.00484 0.00483 1.91523 A3 1.88182 0.00023 0.00000 0.00126 0.00125 1.88307 A4 1.85878 -0.00102 0.00000 0.00139 0.00130 1.86008 A5 1.91073 0.00032 0.00000 0.00228 0.00218 1.91292 A6 1.98880 -0.00090 0.00000 -0.01260 -0.01261 1.97618 A7 2.00115 0.00149 0.00000 0.01574 0.01571 2.01686 A8 1.81595 0.00062 0.00000 0.00075 0.00078 1.81673 A9 1.88965 -0.00049 0.00000 -0.00750 -0.00753 1.88212 A10 2.17709 -0.00595 0.00000 -0.01242 -0.01314 2.16396 A11 1.98158 0.00367 0.00000 0.00954 0.00882 1.99040 A12 2.12363 0.00244 0.00000 0.00564 0.00492 2.12855 A13 1.99755 0.00086 0.00000 0.00282 0.00282 2.00037 A14 1.85714 0.00013 0.00000 0.00273 0.00273 1.85987 A15 1.91313 -0.00043 0.00000 -0.00236 -0.00237 1.91076 A16 1.90056 -0.00060 0.00000 -0.00339 -0.00340 1.89716 A17 1.93840 -0.00043 0.00000 -0.00566 -0.00566 1.93273 A18 1.84938 0.00047 0.00000 0.00660 0.00660 1.85598 A19 1.91098 0.00076 0.00000 0.00240 0.00238 1.91336 A20 1.92009 0.00005 0.00000 0.00236 0.00236 1.92245 A21 1.94459 -0.00084 0.00000 -0.00848 -0.00849 1.93610 A22 1.89577 -0.00016 0.00000 0.00109 0.00109 1.89685 A23 1.91058 -0.00049 0.00000 -0.00621 -0.00623 1.90436 A24 1.88102 0.00068 0.00000 0.00906 0.00907 1.89009 A25 1.74165 -0.00108 0.00000 -0.00534 -0.00534 1.73631 A26 1.87003 -0.00037 0.00000 -0.00052 -0.00052 1.86952 A27 1.94421 -0.00026 0.00000 -0.00193 -0.00193 1.94228 A28 1.94482 -0.00018 0.00000 -0.00105 -0.00105 1.94377 A29 1.89585 0.00032 0.00000 0.00150 0.00150 1.89735 A30 1.89759 0.00012 0.00000 -0.00014 -0.00014 1.89745 A31 1.90982 0.00037 0.00000 0.00216 0.00216 1.91198 A32 1.82154 0.00560 0.00000 0.02342 0.02342 1.84497 D1 -0.71692 0.00050 0.00000 -0.00691 -0.00692 -0.72384 D2 -2.88971 -0.00088 0.00000 -0.02837 -0.02834 -2.91805 D3 1.27475 0.00015 0.00000 -0.01173 -0.01174 1.26301 D4 -2.77248 0.00073 0.00000 -0.01134 -0.01136 -2.78384 D5 1.33791 -0.00065 0.00000 -0.03279 -0.03278 1.30514 D6 -0.78082 0.00038 0.00000 -0.01616 -0.01617 -0.79698 D7 0.53857 0.00125 0.00000 0.00497 0.00484 0.54341 D8 -2.55832 -0.00291 0.00000 -0.06495 -0.06487 -2.62319 D9 2.65460 0.00185 0.00000 0.01869 0.01859 2.67319 D10 -0.44229 -0.00230 0.00000 -0.05123 -0.05112 -0.49341 D11 -1.56802 0.00245 0.00000 0.01834 0.01825 -1.54977 D12 1.61827 -0.00171 0.00000 -0.05158 -0.05145 1.56681 D13 -2.80035 0.00034 0.00000 0.00140 0.00142 -2.79893 D14 -0.70051 0.00021 0.00000 0.00076 0.00078 -0.69973 D15 1.29191 0.00062 0.00000 0.00875 0.00876 1.30068 D16 1.39554 0.00042 0.00000 -0.01255 -0.01259 1.38296 D17 -2.78781 0.00028 0.00000 -0.01319 -0.01322 -2.80103 D18 -0.79538 0.00070 0.00000 -0.00521 -0.00524 -0.80062 D19 -0.62283 -0.00090 0.00000 -0.01771 -0.01770 -0.64053 D20 1.47701 -0.00103 0.00000 -0.01836 -0.01834 1.45867 D21 -2.81375 -0.00062 0.00000 -0.01037 -0.01035 -2.82411 D22 -3.12364 0.00125 0.00000 0.01472 0.01503 -3.10862 D23 0.06111 -0.00252 0.00000 -0.05227 -0.05257 0.00854 D24 3.03354 0.00053 0.00000 0.01196 0.01195 3.04549 D25 0.95138 0.00022 0.00000 0.00770 0.00769 0.95907 D26 -1.13363 -0.00012 0.00000 0.00025 0.00025 -1.13338 D27 0.95802 0.00024 0.00000 0.00908 0.00908 0.96710 D28 -1.12415 -0.00007 0.00000 0.00482 0.00482 -1.11933 D29 3.07403 -0.00041 0.00000 -0.00263 -0.00262 3.07141 D30 -1.07202 0.00027 0.00000 0.00633 0.00633 -1.06570 D31 3.12900 -0.00004 0.00000 0.00207 0.00206 3.13106 D32 1.04399 -0.00038 0.00000 -0.00538 -0.00537 1.03861 D33 3.13974 -0.00051 0.00000 -0.01939 -0.01939 3.12035 D34 -1.04635 -0.00009 0.00000 -0.01443 -0.01442 -1.06078 D35 1.00330 0.00036 0.00000 -0.00642 -0.00643 0.99687 D36 3.13795 -0.00002 0.00000 0.00486 0.00486 -3.14037 D37 -1.07400 -0.00000 0.00000 0.00528 0.00528 -1.06872 D38 1.06425 0.00016 0.00000 0.00594 0.00594 1.07019 Item Value Threshold Converged? Maximum Force 0.020322 0.002500 NO RMS Force 0.002901 0.001667 NO Maximum Displacement 0.123277 0.010000 NO RMS Displacement 0.026532 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464267 0.000000 3 C 2.397103 1.525614 0.000000 4 O 2.726145 2.420869 1.211270 0.000000 5 C 2.457663 1.542806 2.595890 3.696995 0.000000 6 C 3.821001 2.587457 3.343244 4.542542 1.531739 7 S 5.169767 4.194052 5.000238 6.200710 2.759465 8 C 6.572645 5.381316 5.990291 7.192198 4.190578 9 O 3.571120 2.419272 1.356266 2.246250 2.821862 10 H 1.018017 2.038994 2.437713 2.292805 3.335426 11 H 1.017314 2.045727 3.272470 3.635552 2.775941 12 H 2.158890 1.110785 2.094399 2.870599 2.159627 13 H 2.509342 2.132911 3.471049 4.448791 1.097239 14 H 2.822107 2.169250 2.750686 3.782178 1.094911 15 H 4.020892 2.807952 3.720810 4.843045 2.170372 16 H 4.277768 2.893723 3.126901 4.312258 2.176250 17 H 7.454318 6.340619 6.983897 8.192126 5.044557 18 H 6.785066 5.480181 5.810358 6.981058 4.421504 19 H 6.647554 5.449324 6.162610 7.334487 4.435950 20 H 4.226817 3.234408 1.872432 2.263105 3.773809 6 7 8 9 10 6 C 0.000000 7 S 1.837748 0.000000 8 C 2.796056 1.826133 0.000000 9 O 3.056285 4.578521 5.325994 0.000000 10 H 4.599316 6.079064 7.387147 3.768738 0.000000 11 H 4.039324 5.257514 6.663479 4.398135 1.645492 12 H 2.655480 4.386672 5.293232 2.863583 2.524220 13 H 2.151238 2.878884 4.465822 3.890944 3.506258 14 H 2.175486 2.960478 4.511572 2.778903 3.654051 15 H 1.098017 2.423976 2.949342 3.619884 4.731457 16 H 1.092706 2.426164 2.919386 2.432452 4.909062 17 H 3.764405 2.388512 1.093236 6.301191 8.315474 18 H 2.988046 2.446232 1.094583 4.939371 7.516567 19 H 2.990174 2.447517 1.094799 5.627573 7.421726 20 H 3.999659 5.467658 6.106561 0.974951 4.234636 11 12 13 14 15 11 H 0.000000 12 H 2.374129 0.000000 13 H 2.445073 2.607113 0.000000 14 H 3.339889 3.051509 1.754632 0.000000 15 H 4.045149 2.431988 2.514634 3.082410 0.000000 16 H 4.691796 2.972342 3.067335 2.522833 1.775636 17 H 7.505535 6.308970 5.200297 5.259107 3.958342 18 H 7.021139 5.415601 4.932131 4.635425 3.264609 19 H 6.627126 5.143313 4.629714 4.986010 2.724549 20 H 5.120818 3.642070 4.830606 3.629526 4.535476 16 17 18 19 20 16 H 0.000000 17 H 3.935218 0.000000 18 H 2.693201 1.777919 0.000000 19 H 3.219817 1.778159 1.788473 0.000000 20 H 3.273930 7.066697 5.600852 6.427323 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.319912 -1.729748 -0.002196 2 6 0 -1.448840 -0.613761 0.371816 3 6 0 -2.201590 0.664370 0.015100 4 8 0 -3.408001 0.769454 0.041642 5 6 0 -0.071034 -0.784573 -0.301033 6 6 0 1.060848 0.015492 0.350860 7 16 0 2.659238 -0.412484 -0.448704 8 6 0 3.769932 0.693711 0.488022 9 8 0 -1.397316 1.706161 -0.312426 10 1 0 -3.277612 -1.508900 0.263125 11 1 0 -2.040921 -2.567535 0.502982 12 1 0 -1.284878 -0.534188 1.467548 13 1 0 0.174756 -1.852397 -0.243834 14 1 0 -0.152462 -0.543845 -1.366045 15 1 0 1.126928 -0.225149 1.420143 16 1 0 0.887244 1.089699 0.251122 17 1 0 4.780609 0.537112 0.101793 18 1 0 3.498034 1.744221 0.344452 19 1 0 3.761458 0.455873 1.556641 20 1 0 -1.994949 2.456742 -0.485607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9022098 0.5723995 0.5011383 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.0634930754 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544968521 A.U. after 15 cycles Convg = 0.4993D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002390013 RMS 0.000385865 Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.57D-01 RLast= 1.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00111 0.00231 0.00290 0.00364 0.00529 Eigenvalues --- 0.00725 0.03440 0.03924 0.04220 0.04332 Eigenvalues --- 0.04712 0.04868 0.05295 0.05432 0.05673 Eigenvalues --- 0.07164 0.08621 0.09581 0.10128 0.11091 Eigenvalues --- 0.12643 0.13930 0.15796 0.15976 0.16014 Eigenvalues --- 0.16054 0.16137 0.16647 0.18641 0.20078 Eigenvalues --- 0.22031 0.23159 0.24939 0.25047 0.25592 Eigenvalues --- 0.26778 0.27298 0.27694 0.32878 0.33880 Eigenvalues --- 0.34312 0.34423 0.34596 0.34726 0.34746 Eigenvalues --- 0.34799 0.34811 0.35309 0.40667 0.43876 Eigenvalues --- 0.43937 0.48089 0.64508 1.026261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19704 -0.08459 0.42414 -0.53659 Cosine: 0.977 > 0.500 Length: 1.105 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05807674 RMS(Int)= 0.00349507 Iteration 2 RMS(Cart)= 0.00467302 RMS(Int)= 0.00002288 Iteration 3 RMS(Cart)= 0.00002343 RMS(Int)= 0.00001789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76706 -0.00064 -0.00140 -0.00321 -0.00461 2.76245 R2 1.92377 0.00006 -0.00033 0.00005 -0.00028 1.92350 R3 1.92245 0.00001 -0.00044 -0.00019 -0.00063 1.92181 R4 2.88299 0.00072 -0.00126 0.00100 -0.00025 2.88274 R5 2.91548 0.00014 0.00250 0.00305 0.00556 2.92104 R6 2.09908 -0.00031 0.00128 -0.00161 -0.00032 2.09876 R7 2.28897 0.00079 0.00089 0.00011 0.00100 2.28997 R8 2.56297 -0.00239 -0.00349 -0.00095 -0.00444 2.55853 R9 2.89457 -0.00015 -0.00010 -0.00053 -0.00062 2.89395 R10 2.07348 -0.00005 -0.00035 -0.00045 -0.00080 2.07268 R11 2.06908 -0.00005 0.00048 -0.00001 0.00047 2.06955 R12 3.47284 0.00004 0.00026 -0.00010 0.00017 3.47301 R13 2.07495 -0.00009 0.00042 -0.00047 -0.00005 2.07490 R14 2.06492 0.00008 -0.00015 0.00008 -0.00007 2.06484 R15 3.45089 -0.00001 0.00030 -0.00031 -0.00001 3.45088 R16 2.06592 -0.00004 0.00008 -0.00016 -0.00008 2.06583 R17 2.06846 -0.00003 0.00014 -0.00020 -0.00006 2.06840 R18 2.06887 -0.00006 0.00016 -0.00034 -0.00018 2.06869 R19 1.84239 0.00136 0.00240 -0.00081 0.00158 1.84397 A1 1.90470 -0.00017 0.00109 0.00047 0.00156 1.90626 A2 1.91523 0.00000 0.00089 0.00245 0.00335 1.91858 A3 1.88307 0.00005 0.00307 0.00071 0.00378 1.88686 A4 1.86008 0.00032 0.00460 0.00530 0.00989 1.86997 A5 1.91292 0.00007 -0.00087 0.00121 0.00036 1.91328 A6 1.97618 -0.00018 0.00231 -0.00014 0.00216 1.97834 A7 2.01686 -0.00050 -0.00304 -0.00600 -0.00905 2.00782 A8 1.81673 0.00005 -0.00077 -0.00085 -0.00166 1.81507 A9 1.88212 0.00022 -0.00207 0.00025 -0.00184 1.88028 A10 2.16396 -0.00029 0.00477 0.00052 0.00521 2.16917 A11 1.99040 -0.00069 -0.00349 -0.00465 -0.00822 1.98218 A12 2.12855 0.00096 -0.00151 0.00417 0.00258 2.13113 A13 2.00037 -0.00014 0.00319 -0.00075 0.00245 2.00282 A14 1.85987 0.00003 -0.00269 0.00081 -0.00190 1.85797 A15 1.91076 0.00007 0.00027 -0.00026 0.00003 1.91079 A16 1.89716 0.00016 0.00008 0.00333 0.00341 1.90057 A17 1.93273 -0.00010 0.00072 -0.00322 -0.00248 1.93025 A18 1.85598 -0.00000 -0.00213 0.00039 -0.00174 1.85424 A19 1.91336 0.00008 -0.00086 0.00063 -0.00023 1.91313 A20 1.92245 0.00003 -0.00087 0.00095 0.00008 1.92253 A21 1.93610 -0.00009 0.00187 -0.00167 0.00020 1.93630 A22 1.89685 0.00004 -0.00021 0.00220 0.00199 1.89885 A23 1.90436 -0.00009 0.00116 -0.00280 -0.00164 1.90271 A24 1.89009 0.00004 -0.00111 0.00074 -0.00038 1.88971 A25 1.73631 -0.00003 0.00031 -0.00009 0.00022 1.73653 A26 1.86952 -0.00013 0.00008 -0.00078 -0.00070 1.86882 A27 1.94228 -0.00002 0.00029 -0.00061 -0.00032 1.94197 A28 1.94377 0.00002 -0.00001 0.00040 0.00039 1.94416 A29 1.89735 0.00007 -0.00013 0.00059 0.00046 1.89781 A30 1.89745 0.00001 0.00003 -0.00022 -0.00020 1.89726 A31 1.91198 0.00005 -0.00025 0.00059 0.00034 1.91232 A32 1.84497 0.00035 -0.00239 0.00557 0.00318 1.84815 D1 -0.72384 -0.00014 0.04271 0.02575 0.06845 -0.65539 D2 -2.91805 0.00023 0.04399 0.02892 0.07291 -2.84514 D3 1.26301 0.00002 0.04572 0.02784 0.07356 1.33658 D4 -2.78384 -0.00010 0.03778 0.02318 0.06096 -2.72288 D5 1.30514 0.00027 0.03907 0.02635 0.06541 1.37055 D6 -0.79698 0.00006 0.04080 0.02527 0.06607 -0.73092 D7 0.54341 0.00020 -0.09016 -0.05858 -0.14874 0.39467 D8 -2.62319 -0.00060 -0.10691 -0.05667 -0.16354 -2.78673 D9 2.67319 0.00020 -0.08982 -0.05694 -0.14680 2.52639 D10 -0.49341 -0.00060 -0.10657 -0.05503 -0.16160 -0.65501 D11 -1.54977 0.00024 -0.09452 -0.06045 -0.15498 -1.70475 D12 1.56681 -0.00056 -0.11127 -0.05853 -0.16978 1.39703 D13 -2.79893 -0.00008 0.03615 -0.00411 0.03205 -2.76688 D14 -0.69973 0.00006 0.03630 0.00020 0.03651 -0.66322 D15 1.30068 0.00010 0.03253 0.00096 0.03349 1.33417 D16 1.38296 -0.00020 0.03296 -0.00781 0.02514 1.40810 D17 -2.80103 -0.00006 0.03310 -0.00350 0.02960 -2.77143 D18 -0.80062 -0.00002 0.02933 -0.00274 0.02659 -0.77404 D19 -0.64053 -0.00012 0.03713 -0.00337 0.03375 -0.60678 D20 1.45867 0.00002 0.03727 0.00094 0.03821 1.49688 D21 -2.82411 0.00006 0.03350 0.00170 0.03519 -2.78891 D22 -3.10862 0.00032 0.01827 -0.00542 0.01290 -3.09572 D23 0.00854 -0.00048 0.00215 -0.00360 -0.00149 0.00704 D24 3.04549 0.00015 -0.00443 0.00848 0.00406 3.04955 D25 0.95907 0.00003 -0.00311 0.00479 0.00169 0.96076 D26 -1.13338 0.00002 -0.00235 0.00433 0.00199 -1.13140 D27 0.96710 0.00008 -0.00310 0.00555 0.00245 0.96955 D28 -1.11933 -0.00004 -0.00177 0.00186 0.00009 -1.11924 D29 3.07141 -0.00004 -0.00102 0.00140 0.00038 3.07179 D30 -1.06570 0.00005 -0.00097 0.00493 0.00396 -1.06174 D31 3.13106 -0.00007 0.00036 0.00124 0.00159 3.13266 D32 1.03861 -0.00007 0.00111 0.00078 0.00189 1.04050 D33 3.12035 -0.00010 -0.00600 0.00233 -0.00367 3.11668 D34 -1.06078 0.00001 -0.00770 0.00521 -0.00249 -1.06326 D35 0.99687 0.00002 -0.00850 0.00576 -0.00273 0.99414 D36 -3.14037 0.00001 0.00036 0.01012 0.01048 -3.12990 D37 -1.06872 0.00001 0.00041 0.01002 0.01043 -1.05829 D38 1.07019 0.00007 0.00029 0.01064 0.01092 1.08112 Item Value Threshold Converged? Maximum Force 0.002390 0.002500 YES RMS Force 0.000386 0.001667 YES Maximum Displacement 0.278442 0.010000 NO RMS Displacement 0.058130 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461826 0.000000 3 C 2.403854 1.525480 0.000000 4 O 2.708416 2.424489 1.211800 0.000000 5 C 2.458443 1.545748 2.590837 3.667006 0.000000 6 C 3.816428 2.591695 3.353401 4.556716 1.531410 7 S 5.165934 4.197899 5.001217 6.183199 2.759065 8 C 6.567223 5.386140 6.000862 7.210604 4.190348 9 O 3.602895 2.410800 1.353915 2.246216 2.854678 10 H 1.017870 2.037811 2.423636 2.261341 3.329304 11 H 1.016980 2.045611 3.268701 3.617285 2.810264 12 H 2.158096 1.110614 2.092857 2.930192 2.160674 13 H 2.495938 2.133722 3.462336 4.410952 1.096815 14 H 2.839791 2.172041 2.733421 3.704314 1.095160 15 H 4.006576 2.812987 3.740766 4.895651 2.170122 16 H 4.280312 2.897195 3.140840 4.336264 2.176072 17 H 7.449400 6.344970 6.988936 8.196039 5.043650 18 H 6.776913 5.476877 5.814655 6.996219 4.415651 19 H 6.643680 5.462880 6.189062 7.388596 4.441847 20 H 4.258855 3.230360 1.873159 2.266849 3.794573 6 7 8 9 10 6 C 0.000000 7 S 1.837835 0.000000 8 C 2.796377 1.826129 0.000000 9 O 3.057605 4.607999 5.324399 0.000000 10 H 4.600424 6.074648 7.389335 3.764025 0.000000 11 H 4.049050 5.287552 6.675584 4.405457 1.647365 12 H 2.648165 4.386442 5.288480 2.773687 2.552104 13 H 2.153156 2.882556 4.470527 3.920102 3.497154 14 H 2.173590 2.955870 4.506494 2.859414 3.640380 15 H 1.097991 2.425609 2.952799 3.584428 4.741128 16 H 1.092668 2.424931 2.916851 2.426763 4.909955 17 H 3.764305 2.387920 1.093192 6.306307 8.315530 18 H 2.982470 2.445962 1.094550 4.927979 7.510359 19 H 2.996752 2.447741 1.094703 5.612432 7.437694 20 H 4.003394 5.488108 6.106739 0.975789 4.229894 11 12 13 14 15 11 H 0.000000 12 H 2.357624 0.000000 13 H 2.486695 2.622549 0.000000 14 H 3.400616 3.048599 1.753347 0.000000 15 H 4.029762 2.430454 2.517045 3.081153 0.000000 16 H 4.698511 2.952191 3.068611 2.521345 1.775342 17 H 7.526241 6.307315 5.206257 5.250959 3.963895 18 H 7.024392 5.394595 4.931247 4.626739 3.260031 19 H 6.630204 5.150178 4.638674 4.987144 2.734924 20 H 5.127672 3.576690 4.849620 3.678766 4.517171 16 17 18 19 20 16 H 0.000000 17 H 3.930176 0.000000 18 H 2.684231 1.778152 0.000000 19 H 3.225553 1.777921 1.788583 0.000000 20 H 3.274227 7.069016 5.592397 6.422527 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.311309 -1.737590 0.055814 2 6 0 -1.450497 -0.603391 0.386768 3 6 0 -2.205101 0.663144 -0.005085 4 8 0 -3.409378 0.731921 -0.121044 5 6 0 -0.073506 -0.781168 -0.292664 6 6 0 1.065977 0.015356 0.349475 7 16 0 2.656256 -0.418245 -0.463325 8 6 0 3.777738 0.689226 0.458918 9 8 0 -1.403555 1.741752 -0.170059 10 1 0 -3.278881 -1.493794 0.256882 11 1 0 -2.062127 -2.540440 0.628167 12 1 0 -1.276902 -0.486041 1.477436 13 1 0 0.164880 -1.850293 -0.236578 14 1 0 -0.158265 -0.541749 -1.357967 15 1 0 1.138592 -0.223257 1.418763 16 1 0 0.896194 1.090069 0.249039 17 1 0 4.782425 0.536722 0.055909 18 1 0 3.499758 1.739046 0.322377 19 1 0 3.787546 0.448445 1.526767 20 1 0 -1.998350 2.487953 -0.373936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8952090 0.5723825 0.5001617 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.9145161583 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545122976 A.U. after 13 cycles Convg = 0.4762D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000724677 RMS 0.000189618 Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 4.33D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00091 0.00231 0.00291 0.00363 0.00526 Eigenvalues --- 0.00723 0.03424 0.03778 0.04209 0.04410 Eigenvalues --- 0.04701 0.04844 0.05119 0.05401 0.05659 Eigenvalues --- 0.07130 0.08665 0.09580 0.10134 0.11092 Eigenvalues --- 0.12647 0.13937 0.15874 0.15994 0.16055 Eigenvalues --- 0.16100 0.16151 0.16665 0.18654 0.19340 Eigenvalues --- 0.22015 0.23226 0.24973 0.25070 0.25611 Eigenvalues --- 0.27021 0.27369 0.27573 0.30771 0.33824 Eigenvalues --- 0.34308 0.34397 0.34575 0.34726 0.34750 Eigenvalues --- 0.34799 0.34811 0.35259 0.40109 0.43811 Eigenvalues --- 0.43939 0.45447 0.64746 1.029381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.246 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33058 -0.07442 -0.04184 -0.13766 -0.07667 Cosine: 0.921 > 0.500 Length: 1.155 GDIIS step was calculated using 5 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02173014 RMS(Int)= 0.00040465 Iteration 2 RMS(Cart)= 0.00049136 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76245 -0.00026 -0.00146 -0.00047 -0.00193 2.76052 R2 1.92350 -0.00001 -0.00001 -0.00006 -0.00007 1.92343 R3 1.92181 -0.00003 -0.00008 -0.00021 -0.00029 1.92152 R4 2.88274 0.00035 0.00067 0.00153 0.00220 2.88494 R5 2.92104 0.00011 0.00131 0.00146 0.00277 2.92381 R6 2.09876 -0.00030 -0.00079 -0.00034 -0.00113 2.09762 R7 2.28997 0.00003 0.00046 -0.00037 0.00010 2.29007 R8 2.55853 -0.00046 -0.00209 0.00072 -0.00137 2.55716 R9 2.89395 -0.00007 -0.00039 0.00049 0.00010 2.89404 R10 2.07268 -0.00006 -0.00022 -0.00022 -0.00043 2.07224 R11 2.06955 0.00006 0.00003 0.00030 0.00033 2.06988 R12 3.47301 0.00004 0.00000 0.00047 0.00047 3.47348 R13 2.07490 -0.00008 -0.00015 -0.00007 -0.00022 2.07469 R14 2.06484 0.00006 0.00010 -0.00034 -0.00024 2.06460 R15 3.45088 0.00002 -0.00008 0.00026 0.00018 3.45106 R16 2.06583 -0.00000 -0.00008 0.00008 0.00000 2.06583 R17 2.06840 -0.00002 -0.00007 0.00001 -0.00006 2.06834 R18 2.06869 -0.00002 -0.00014 0.00005 -0.00009 2.06860 R19 1.84397 0.00047 0.00078 0.00044 0.00123 1.84520 A1 1.90626 0.00028 -0.00017 0.00290 0.00272 1.90898 A2 1.91858 -0.00002 0.00067 0.00110 0.00177 1.92035 A3 1.88686 -0.00005 0.00048 0.00101 0.00148 1.88834 A4 1.86997 0.00033 0.00200 0.00006 0.00204 1.87201 A5 1.91328 0.00002 0.00025 -0.00171 -0.00147 1.91181 A6 1.97834 -0.00006 0.00042 0.00120 0.00161 1.97995 A7 2.00782 -0.00068 -0.00345 -0.00211 -0.00556 2.00225 A8 1.81507 0.00020 0.00032 0.00265 0.00297 1.81804 A9 1.88028 0.00017 0.00042 0.00014 0.00056 1.88084 A10 2.16917 0.00040 0.00017 0.00225 0.00236 2.17152 A11 1.98218 -0.00072 -0.00241 -0.00111 -0.00358 1.97859 A12 2.13113 0.00032 0.00219 -0.00122 0.00091 2.13204 A13 2.00282 -0.00013 -0.00020 0.00185 0.00165 2.00447 A14 1.85797 -0.00003 0.00029 -0.00235 -0.00207 1.85591 A15 1.91079 0.00002 -0.00030 0.00004 -0.00027 1.91052 A16 1.90057 0.00016 0.00163 -0.00058 0.00105 1.90163 A17 1.93025 -0.00001 -0.00129 0.00125 -0.00005 1.93020 A18 1.85424 -0.00001 -0.00001 -0.00053 -0.00054 1.85370 A19 1.91313 0.00003 0.00010 0.00006 0.00016 1.91330 A20 1.92253 0.00005 0.00044 -0.00007 0.00037 1.92290 A21 1.93630 -0.00008 -0.00048 0.00039 -0.00009 1.93621 A22 1.89885 -0.00002 0.00092 -0.00068 0.00024 1.89909 A23 1.90271 0.00003 -0.00101 0.00061 -0.00040 1.90231 A24 1.88971 -0.00001 0.00003 -0.00033 -0.00029 1.88942 A25 1.73653 -0.00003 0.00001 0.00010 0.00011 1.73663 A26 1.86882 -0.00004 -0.00054 0.00018 -0.00035 1.86846 A27 1.94197 -0.00001 -0.00011 -0.00024 -0.00035 1.94161 A28 1.94416 0.00001 0.00016 0.00016 0.00032 1.94448 A29 1.89781 0.00001 0.00025 -0.00016 0.00008 1.89790 A30 1.89726 0.00002 -0.00005 0.00017 0.00012 1.89737 A31 1.91232 0.00001 0.00028 -0.00010 0.00018 1.91250 A32 1.84815 0.00006 0.00234 -0.00072 0.00162 1.84977 D1 -0.65539 -0.00029 0.01746 0.00402 0.02148 -0.63391 D2 -2.84514 0.00032 0.02026 0.00767 0.02794 -2.81720 D3 1.33658 0.00013 0.01928 0.00791 0.02720 1.36377 D4 -2.72288 -0.00038 0.01659 0.00039 0.01697 -2.70591 D5 1.37055 0.00023 0.01939 0.00404 0.02343 1.39398 D6 -0.73092 0.00003 0.01841 0.00427 0.02269 -0.70823 D7 0.39467 0.00025 -0.02653 -0.01190 -0.03844 0.35623 D8 -2.78673 -0.00007 -0.03237 -0.01416 -0.04653 -2.83326 D9 2.52639 0.00008 -0.02701 -0.01544 -0.04246 2.48394 D10 -0.65501 -0.00024 -0.03284 -0.01770 -0.05054 -0.70555 D11 -1.70475 0.00006 -0.02810 -0.01464 -0.04275 -1.74750 D12 1.39703 -0.00026 -0.03394 -0.01690 -0.05084 1.34620 D13 -2.76688 -0.00017 0.00473 -0.00846 -0.00372 -2.77060 D14 -0.66322 -0.00007 0.00687 -0.00972 -0.00285 -0.66607 D15 1.33417 -0.00009 0.00686 -0.01155 -0.00468 1.32949 D16 1.40810 -0.00015 0.00435 -0.00577 -0.00143 1.40667 D17 -2.77143 -0.00005 0.00649 -0.00704 -0.00056 -2.77199 D18 -0.77404 -0.00007 0.00648 -0.00887 -0.00239 -0.77643 D19 -0.60678 -0.00012 0.00565 -0.00795 -0.00230 -0.60907 D20 1.49688 -0.00002 0.00780 -0.00922 -0.00142 1.49545 D21 -2.78891 -0.00004 0.00779 -0.01105 -0.00326 -2.79217 D22 -3.09572 -0.00008 0.00215 -0.00441 -0.00225 -3.09798 D23 0.00704 -0.00039 -0.00357 -0.00652 -0.01010 -0.00305 D24 3.04955 0.00004 0.00259 -0.00254 0.00005 3.04960 D25 0.96076 0.00001 0.00112 -0.00170 -0.00058 0.96018 D26 -1.13140 0.00004 0.00110 -0.00150 -0.00040 -1.13180 D27 0.96955 0.00004 0.00118 -0.00032 0.00086 0.97041 D28 -1.11924 0.00002 -0.00029 0.00053 0.00024 -1.11901 D29 3.07179 0.00005 -0.00032 0.00073 0.00041 3.07220 D30 -1.06174 -0.00003 0.00096 -0.00004 0.00092 -1.06081 D31 3.13266 -0.00006 -0.00051 0.00081 0.00030 3.13295 D32 1.04050 -0.00003 -0.00054 0.00101 0.00047 1.04098 D33 3.11668 -0.00008 0.00127 -0.01286 -0.01159 3.10508 D34 -1.06326 -0.00001 0.00244 -0.01333 -0.01089 -1.07416 D35 0.99414 -0.00002 0.00243 -0.01377 -0.01133 0.98281 D36 -3.12990 0.00001 0.00277 -0.00314 -0.00036 -3.13026 D37 -1.05829 -0.00002 0.00268 -0.00336 -0.00068 -1.05896 D38 1.08112 -0.00000 0.00307 -0.00354 -0.00047 1.08065 Item Value Threshold Converged? Maximum Force 0.000725 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.068589 0.010000 NO RMS Displacement 0.021695 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460803 0.000000 3 C 2.405796 1.526645 0.000000 4 O 2.706947 2.427077 1.211851 0.000000 5 C 2.457563 1.547216 2.588459 3.656569 0.000000 6 C 3.817221 2.594343 3.350940 4.553691 1.531462 7 S 5.165838 4.200426 4.998016 6.172080 2.759473 8 C 6.570021 5.389516 5.993870 7.202115 4.190596 9 O 3.609037 2.408389 1.353189 2.246177 2.864650 10 H 1.017833 2.038757 2.420856 2.257084 3.326524 11 H 1.016826 2.045799 3.268029 3.615461 2.821580 12 H 2.157834 1.110013 2.095761 2.950033 2.161941 13 H 2.493952 2.133259 3.460109 4.401129 1.096585 14 H 2.836538 2.173268 2.729830 3.679991 1.095336 15 H 4.009609 2.815823 3.739992 4.903883 2.170353 16 H 4.280754 2.899972 3.137603 4.332536 2.175959 17 H 7.451403 6.347988 6.981814 8.184536 5.043674 18 H 6.775376 5.477480 5.803618 6.982846 4.412403 19 H 6.652793 5.469464 6.184374 7.389317 4.445484 20 H 4.266280 3.230418 1.874096 2.268744 3.799448 6 7 8 9 10 6 C 0.000000 7 S 1.838085 0.000000 8 C 2.796766 1.826222 0.000000 9 O 3.050973 4.613989 5.309287 0.000000 10 H 4.603357 6.074087 7.393993 3.761375 0.000000 11 H 4.060418 5.302836 6.694300 4.404419 1.648094 12 H 2.652713 4.390634 5.297119 2.749173 2.564194 13 H 2.153808 2.884284 4.475891 3.928387 3.495673 14 H 2.173732 2.955820 4.502312 2.891309 3.627672 15 H 1.097876 2.425940 2.959423 3.561302 4.752311 16 H 1.092540 2.424755 2.910836 2.417008 4.910638 17 H 3.764529 2.387721 1.093193 6.296595 8.318460 18 H 2.982899 2.445755 1.094520 4.908703 7.509317 19 H 2.997118 2.448032 1.094654 5.585720 7.452164 20 H 3.995264 5.487495 6.085865 0.976439 4.228801 11 12 13 14 15 11 H 0.000000 12 H 2.353143 0.000000 13 H 2.501314 2.621517 0.000000 14 H 3.410791 3.049897 1.752949 0.000000 15 H 4.040983 2.435614 2.518032 3.081414 0.000000 16 H 4.706906 2.957623 3.068861 2.521469 1.774958 17 H 7.545538 6.315239 5.211137 5.246756 3.969188 18 H 7.037832 5.403054 4.932683 4.617128 3.269194 19 H 6.654664 5.161483 4.649421 4.986483 2.742065 20 H 5.128069 3.562717 4.854532 3.697709 4.498808 16 17 18 19 20 16 H 0.000000 17 H 3.925349 0.000000 18 H 2.678253 1.778182 0.000000 19 H 3.216743 1.777956 1.788633 0.000000 20 H 3.262343 7.052021 5.565907 6.393032 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.315121 -1.736056 0.069285 2 6 0 -1.454231 -0.601699 0.394936 3 6 0 -2.201250 0.665631 -0.013089 4 8 0 -3.400369 0.731726 -0.175352 5 6 0 -0.075792 -0.786862 -0.282927 6 6 0 1.065577 0.014093 0.350415 7 16 0 2.654774 -0.429766 -0.459524 8 6 0 3.775630 0.699722 0.436592 9 8 0 -1.398500 1.749225 -0.125056 10 1 0 -3.285979 -1.483572 0.241536 11 1 0 -2.083758 -2.529963 0.660993 12 1 0 -1.281842 -0.476589 1.484320 13 1 0 0.159514 -1.855836 -0.216421 14 1 0 -0.160540 -0.558303 -1.350794 15 1 0 1.138715 -0.213469 1.421956 16 1 0 0.897550 1.087897 0.239263 17 1 0 4.779322 0.542313 0.032990 18 1 0 3.493493 1.745537 0.279615 19 1 0 3.790034 0.480682 1.509011 20 1 0 -1.985691 2.497028 -0.347387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8844649 0.5735253 0.5003849 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.9217572436 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545144075 A.U. after 11 cycles Convg = 0.5518D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000298964 RMS 0.000090544 Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.28D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00099 0.00231 0.00291 0.00377 0.00449 Eigenvalues --- 0.00757 0.03326 0.03544 0.04218 0.04410 Eigenvalues --- 0.04708 0.04860 0.05371 0.05449 0.05658 Eigenvalues --- 0.07038 0.08656 0.09583 0.10138 0.11094 Eigenvalues --- 0.12704 0.13938 0.15870 0.16000 0.16054 Eigenvalues --- 0.16089 0.16182 0.16809 0.18598 0.19025 Eigenvalues --- 0.22055 0.23425 0.24937 0.25084 0.25610 Eigenvalues --- 0.26853 0.27148 0.27632 0.30790 0.33809 Eigenvalues --- 0.34323 0.34393 0.34576 0.34727 0.34796 Eigenvalues --- 0.34808 0.34865 0.35319 0.40058 0.43917 Eigenvalues --- 0.43950 0.46855 0.65116 1.032731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05061 -0.24052 -0.23938 0.05062 0.01220 DIIS coeff's: 0.39837 -0.93327 0.90136 Cosine: 0.554 > 0.500 Length: 6.766 GDIIS step was calculated using 8 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06212458 RMS(Int)= 0.00340335 Iteration 2 RMS(Cart)= 0.00482582 RMS(Int)= 0.00003906 Iteration 3 RMS(Cart)= 0.00002349 RMS(Int)= 0.00003653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76052 0.00003 0.00422 0.00008 0.00430 2.76482 R2 1.92343 -0.00007 0.00056 -0.00023 0.00033 1.92376 R3 1.92152 -0.00003 0.00077 -0.00007 0.00070 1.92222 R4 2.88494 -0.00019 0.00215 -0.00038 0.00178 2.88672 R5 2.92381 -0.00008 -0.00443 -0.00053 -0.00495 2.91886 R6 2.09762 -0.00020 -0.00195 -0.00034 -0.00229 2.09533 R7 2.29007 -0.00017 -0.00006 -0.00014 -0.00019 2.28987 R8 2.55716 0.00015 -0.00105 0.00035 -0.00070 2.55645 R9 2.89404 -0.00014 0.00007 -0.00034 -0.00027 2.89377 R10 2.07224 0.00006 0.00061 0.00024 0.00085 2.07310 R11 2.06988 -0.00001 -0.00052 -0.00010 -0.00062 2.06927 R12 3.47348 -0.00001 -0.00017 -0.00005 -0.00021 3.47326 R13 2.07469 -0.00001 -0.00025 0.00002 -0.00022 2.07446 R14 2.06460 0.00006 0.00054 0.00002 0.00056 2.06516 R15 3.45106 -0.00001 -0.00001 -0.00005 -0.00007 3.45099 R16 2.06583 -0.00000 0.00000 -0.00002 -0.00002 2.06581 R17 2.06834 -0.00000 -0.00003 0.00001 -0.00002 2.06832 R18 2.06860 -0.00000 -0.00002 -0.00000 -0.00002 2.06857 R19 1.84520 -0.00015 0.00013 -0.00005 0.00008 1.84528 A1 1.90898 0.00011 -0.00179 0.00010 -0.00165 1.90733 A2 1.92035 0.00002 -0.00301 0.00010 -0.00287 1.91748 A3 1.88834 -0.00002 -0.00468 0.00036 -0.00424 1.88409 A4 1.87201 0.00014 -0.00867 -0.00092 -0.00959 1.86242 A5 1.91181 -0.00001 0.00027 -0.00050 -0.00030 1.91151 A6 1.97995 0.00001 -0.00215 0.00062 -0.00150 1.97845 A7 2.00225 -0.00028 0.00385 -0.00051 0.00336 2.00561 A8 1.81804 0.00009 0.00244 0.00169 0.00427 1.82231 A9 1.88084 0.00006 0.00410 -0.00025 0.00390 1.88474 A10 2.17152 0.00024 -0.00611 -0.00017 -0.00616 2.16537 A11 1.97859 -0.00030 0.00462 0.00023 0.00497 1.98356 A12 2.13204 0.00007 0.00171 0.00000 0.00184 2.13388 A13 2.00447 -0.00007 -0.00428 0.00028 -0.00398 2.00049 A14 1.85591 0.00002 0.00334 -0.00011 0.00324 1.85915 A15 1.91052 -0.00004 -0.00071 -0.00097 -0.00164 1.90888 A16 1.90163 0.00006 -0.00055 -0.00010 -0.00068 1.90095 A17 1.93020 0.00005 0.00020 0.00060 0.00083 1.93103 A18 1.85370 -0.00000 0.00257 0.00028 0.00285 1.85654 A19 1.91330 -0.00006 0.00074 -0.00045 0.00030 1.91359 A20 1.92290 0.00002 0.00104 -0.00004 0.00100 1.92390 A21 1.93621 0.00000 -0.00156 0.00043 -0.00113 1.93508 A22 1.89909 0.00002 -0.00027 -0.00002 -0.00028 1.89881 A23 1.90231 0.00005 -0.00050 0.00021 -0.00029 1.90202 A24 1.88942 -0.00002 0.00054 -0.00013 0.00040 1.88983 A25 1.73663 -0.00005 -0.00001 -0.00018 -0.00019 1.73644 A26 1.86846 -0.00001 -0.00013 -0.00006 -0.00019 1.86827 A27 1.94161 0.00003 0.00006 0.00025 0.00031 1.94192 A28 1.94448 -0.00002 -0.00006 -0.00015 -0.00021 1.94427 A29 1.89790 -0.00000 -0.00004 0.00000 -0.00003 1.89787 A30 1.89737 0.00001 0.00005 0.00002 0.00006 1.89744 A31 1.91250 -0.00001 0.00011 -0.00006 0.00006 1.91256 A32 1.84977 -0.00015 0.00041 -0.00057 -0.00016 1.84961 D1 -0.63391 -0.00015 -0.06982 0.00226 -0.06756 -0.70146 D2 -2.81720 0.00012 -0.06909 0.00381 -0.06529 -2.88250 D3 1.36377 0.00005 -0.07308 0.00408 -0.06906 1.29472 D4 -2.70591 -0.00020 -0.06142 0.00170 -0.05968 -2.76558 D5 1.39398 0.00007 -0.06069 0.00325 -0.05741 1.33657 D6 -0.70823 -0.00001 -0.06468 0.00352 -0.06118 -0.76940 D7 0.35623 0.00001 0.15601 -0.00509 0.15087 0.50710 D8 -2.83326 0.00013 0.17362 -0.00376 0.16986 -2.66340 D9 2.48394 -0.00008 0.15235 -0.00674 0.14562 2.62956 D10 -0.70555 0.00003 0.16996 -0.00541 0.16461 -0.54094 D11 -1.74750 -0.00010 0.16125 -0.00623 0.15499 -1.59252 D12 1.34620 0.00001 0.17886 -0.00489 0.17397 1.52017 D13 -2.77060 -0.00011 -0.05163 -0.00238 -0.05403 -2.82463 D14 -0.66607 -0.00007 -0.05263 -0.00242 -0.05503 -0.72110 D15 1.32949 -0.00008 -0.04820 -0.00261 -0.05081 1.27868 D16 1.40667 -0.00008 -0.04317 -0.00047 -0.04367 1.36300 D17 -2.77199 -0.00004 -0.04416 -0.00050 -0.04467 -2.81666 D18 -0.77643 -0.00006 -0.03974 -0.00070 -0.04046 -0.81689 D19 -0.60907 -0.00007 -0.05146 -0.00210 -0.05355 -0.66263 D20 1.49545 -0.00003 -0.05245 -0.00213 -0.05455 1.44090 D21 -2.79217 -0.00004 -0.04803 -0.00233 -0.05034 -2.84251 D22 -3.09798 -0.00020 -0.02082 -0.00279 -0.02354 -3.12152 D23 -0.00305 -0.00008 -0.00361 -0.00150 -0.00519 -0.00824 D24 3.04960 0.00002 0.00413 -0.00264 0.00149 3.05109 D25 0.96018 0.00002 0.00334 -0.00231 0.00103 0.96121 D26 -1.13180 0.00004 0.00300 -0.00240 0.00060 -1.13119 D27 0.97041 0.00001 0.00303 -0.00261 0.00042 0.97083 D28 -1.11901 0.00001 0.00224 -0.00228 -0.00004 -1.11904 D29 3.07220 0.00002 0.00190 -0.00237 -0.00046 3.07174 D30 -1.06081 -0.00005 0.00014 -0.00323 -0.00310 -1.06392 D31 3.13295 -0.00005 -0.00066 -0.00290 -0.00356 3.12939 D32 1.04098 -0.00003 -0.00099 -0.00299 -0.00399 1.03699 D33 3.10508 0.00001 0.00422 0.00448 0.00870 3.11378 D34 -1.07416 0.00000 0.00578 0.00414 0.00993 -1.06423 D35 0.98281 0.00001 0.00599 0.00410 0.01009 0.99289 D36 -3.13026 -0.00000 -0.00160 0.00041 -0.00119 -3.13145 D37 -1.05896 0.00001 -0.00169 0.00052 -0.00117 -1.06013 D38 1.08065 0.00000 -0.00155 0.00052 -0.00103 1.07962 Item Value Threshold Converged? Maximum Force 0.000299 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.296667 0.010000 NO RMS Displacement 0.061425 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463078 0.000000 3 C 2.399849 1.527586 0.000000 4 O 2.722714 2.423964 1.211750 0.000000 5 C 2.456964 1.544594 2.589812 3.685672 0.000000 6 C 3.824160 2.588706 3.323844 4.527731 1.531319 7 S 5.173997 4.196202 4.981617 6.179085 2.759552 8 C 6.579221 5.383234 5.963098 7.168296 4.190513 9 O 3.575936 2.412797 1.352817 2.246894 2.815166 10 H 1.018009 2.039755 2.434470 2.284152 3.332879 11 H 1.017196 2.046125 3.273030 3.630983 2.791595 12 H 2.157856 1.108800 2.099053 2.893016 2.161706 13 H 2.516008 2.133771 3.469523 4.444132 1.097036 14 H 2.809333 2.169514 2.745229 3.755990 1.095009 15 H 4.034469 2.810960 3.703185 4.841268 2.170863 16 H 4.273197 2.892886 3.099112 4.287231 2.175246 17 H 7.460757 6.342152 6.955202 8.163734 5.043628 18 H 6.779143 5.473546 5.771588 6.942928 4.415533 19 H 6.667486 5.459864 6.145178 7.328555 4.442142 20 H 4.235329 3.233926 1.873697 2.270027 3.763129 6 7 8 9 10 6 C 0.000000 7 S 1.837971 0.000000 8 C 2.796427 1.826186 0.000000 9 O 3.008364 4.543123 5.262192 0.000000 10 H 4.602891 6.081434 7.393748 3.765184 0.000000 11 H 4.063424 5.288799 6.699081 4.397698 1.646000 12 H 2.666567 4.395922 5.308349 2.838821 2.537446 13 H 2.153518 2.884210 4.472668 3.885712 3.514214 14 H 2.173962 2.958206 4.507067 2.802286 3.631850 15 H 1.097759 2.425535 2.953255 3.554597 4.752082 16 H 1.092838 2.424633 2.915662 2.370153 4.901293 17 H 3.764142 2.387530 1.093181 6.240160 8.321000 18 H 2.983427 2.445949 1.094508 4.864984 7.507401 19 H 2.996017 2.447830 1.094642 5.560667 7.447025 20 H 3.951065 5.420693 6.029706 0.976480 4.236109 11 12 13 14 15 11 H 0.000000 12 H 2.367946 0.000000 13 H 2.470614 2.601245 0.000000 14 H 3.344206 3.053662 1.754920 0.000000 15 H 4.078896 2.444104 2.518348 3.081836 0.000000 16 H 4.706573 2.987953 3.068484 2.519646 1.775364 17 H 7.543941 6.323789 5.207984 5.251975 3.963747 18 H 7.042857 5.425083 4.932914 4.625792 3.261998 19 H 6.674707 5.166744 4.641480 4.987700 2.734696 20 H 5.124644 3.633638 4.823986 3.635854 4.477213 16 17 18 19 20 16 H 0.000000 17 H 3.929310 0.000000 18 H 2.683940 1.778142 0.000000 19 H 3.223136 1.777977 1.788650 0.000000 20 H 3.208478 6.988746 5.509213 6.353312 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.339505 -1.720074 0.005760 2 6 0 -1.458661 -0.614961 0.384495 3 6 0 -2.185626 0.674835 0.008376 4 8 0 -3.391474 0.791085 -0.019078 5 6 0 -0.078709 -0.802594 -0.283559 6 6 0 1.053100 0.010603 0.350995 7 16 0 2.650886 -0.429934 -0.443453 8 6 0 3.760098 0.703257 0.462352 9 8 0 -1.354279 1.706921 -0.263238 10 1 0 -3.301187 -1.477113 0.234845 11 1 0 -2.093015 -2.554632 0.532489 12 1 0 -1.301006 -0.533749 1.479020 13 1 0 0.163140 -1.869791 -0.205540 14 1 0 -0.159912 -0.581895 -1.353018 15 1 0 1.120470 -0.206367 1.424987 16 1 0 0.878699 1.082414 0.228114 17 1 0 4.768137 0.547148 0.069246 18 1 0 3.477695 1.748326 0.301020 19 1 0 3.763862 0.485663 1.535142 20 1 0 -1.929710 2.468585 -0.468810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8979929 0.5766666 0.5032406 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.6965720580 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.544999603 A.U. after 13 cycles Convg = 0.4802D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001959170 RMS 0.000465266 Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.92D-01 RLast= 4.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00090 0.00230 0.00291 0.00373 0.00489 Eigenvalues --- 0.00754 0.03378 0.03530 0.04250 0.04382 Eigenvalues --- 0.04695 0.04820 0.05046 0.05431 0.05669 Eigenvalues --- 0.07077 0.08619 0.09579 0.10140 0.11096 Eigenvalues --- 0.12693 0.13940 0.15856 0.15999 0.16050 Eigenvalues --- 0.16083 0.16137 0.16759 0.18605 0.19695 Eigenvalues --- 0.22101 0.23721 0.25013 0.25063 0.25606 Eigenvalues --- 0.27001 0.27258 0.27863 0.31667 0.33819 Eigenvalues --- 0.34333 0.34400 0.34561 0.34727 0.34792 Eigenvalues --- 0.34799 0.34836 0.35110 0.41551 0.43907 Eigenvalues --- 0.43940 0.45869 0.64987 1.032241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.57413 0.42369 0.06462 -0.26393 -0.05770 DIIS coeff's: 0.26730 0.24794 -0.80053 0.54448 Cosine: 0.927 > 0.500 Length: 0.713 GDIIS step was calculated using 9 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.03367099 RMS(Int)= 0.00105774 Iteration 2 RMS(Cart)= 0.00148590 RMS(Int)= 0.00001660 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76482 -0.00039 -0.00219 -0.00039 -0.00258 2.76224 R2 1.92376 0.00000 -0.00020 -0.00012 -0.00032 1.92344 R3 1.92222 -0.00001 -0.00040 -0.00002 -0.00042 1.92180 R4 2.88672 0.00081 -0.00132 -0.00006 -0.00138 2.88534 R5 2.91886 0.00026 0.00267 0.00005 0.00271 2.92157 R6 2.09533 0.00056 0.00147 -0.00033 0.00114 2.09647 R7 2.28987 -0.00006 0.00009 -0.00010 -0.00001 2.28987 R8 2.55645 -0.00012 0.00051 -0.00016 0.00034 2.55679 R9 2.89377 0.00028 0.00023 -0.00030 -0.00006 2.89371 R10 2.07310 0.00004 -0.00042 0.00013 -0.00029 2.07281 R11 2.06927 -0.00007 0.00037 -0.00010 0.00027 2.06954 R12 3.47326 0.00009 0.00013 -0.00001 0.00012 3.47338 R13 2.07446 0.00010 0.00019 -0.00005 0.00014 2.07460 R14 2.06516 -0.00052 -0.00038 -0.00008 -0.00046 2.06470 R15 3.45099 -0.00000 0.00007 -0.00009 -0.00002 3.45097 R16 2.06581 0.00001 0.00004 -0.00003 0.00001 2.06582 R17 2.06832 0.00001 0.00004 -0.00003 0.00001 2.06833 R18 2.06857 0.00002 0.00006 -0.00004 0.00001 2.06859 R19 1.84528 0.00002 -0.00010 -0.00031 -0.00041 1.84487 A1 1.90733 -0.00042 0.00119 0.00033 0.00153 1.90886 A2 1.91748 -0.00001 0.00145 0.00012 0.00159 1.91906 A3 1.88409 0.00012 0.00247 0.00019 0.00268 1.88678 A4 1.86242 -0.00079 0.00523 -0.00026 0.00497 1.86739 A5 1.91151 -0.00053 -0.00016 -0.00081 -0.00097 1.91054 A6 1.97845 0.00019 0.00077 0.00036 0.00113 1.97958 A7 2.00561 0.00185 -0.00108 -0.00027 -0.00133 2.00428 A8 1.82231 -0.00032 -0.00250 0.00087 -0.00160 1.82071 A9 1.88474 -0.00033 -0.00236 0.00020 -0.00215 1.88259 A10 2.16537 -0.00083 0.00392 -0.00008 0.00383 2.16920 A11 1.98356 0.00196 -0.00261 -0.00012 -0.00274 1.98082 A12 2.13388 -0.00114 -0.00161 0.00022 -0.00140 2.13248 A13 2.00049 0.00129 0.00274 0.00049 0.00324 2.00373 A14 1.85915 -0.00029 -0.00219 0.00000 -0.00219 1.85695 A15 1.90888 -0.00051 0.00084 -0.00062 0.00025 1.90914 A16 1.90095 -0.00071 -0.00016 -0.00013 -0.00031 1.90064 A17 1.93103 -0.00005 -0.00000 0.00016 0.00018 1.93121 A18 1.85654 0.00019 -0.00171 0.00007 -0.00164 1.85490 A19 1.91359 -0.00012 -0.00029 -0.00031 -0.00059 1.91300 A20 1.92390 -0.00002 -0.00071 0.00008 -0.00062 1.92328 A21 1.93508 0.00016 0.00084 0.00015 0.00099 1.93607 A22 1.89881 -0.00004 -0.00006 0.00025 0.00019 1.89900 A23 1.90202 0.00000 0.00050 -0.00011 0.00038 1.90241 A24 1.88983 0.00000 -0.00030 -0.00006 -0.00035 1.88947 A25 1.73644 0.00000 0.00008 -0.00010 -0.00002 1.73643 A26 1.86827 0.00004 0.00023 -0.00012 0.00012 1.86839 A27 1.94192 0.00000 -0.00008 0.00001 -0.00007 1.94185 A28 1.94427 -0.00001 0.00004 0.00001 0.00006 1.94432 A29 1.89787 -0.00001 -0.00003 0.00002 -0.00001 1.89786 A30 1.89744 -0.00001 -0.00004 0.00004 0.00000 1.89744 A31 1.91256 -0.00001 -0.00012 0.00003 -0.00009 1.91247 A32 1.84961 -0.00010 -0.00083 0.00012 -0.00070 1.84890 D1 -0.70146 0.00069 0.03286 -0.00041 0.03244 -0.66902 D2 -2.88250 -0.00074 0.03087 0.00059 0.03147 -2.85103 D3 1.29472 -0.00007 0.03350 0.00067 0.03415 1.32886 D4 -2.76558 0.00080 0.02821 -0.00090 0.02731 -2.73827 D5 1.33657 -0.00064 0.02622 0.00009 0.02634 1.36291 D6 -0.76940 0.00003 0.02884 0.00018 0.02902 -0.74039 D7 0.50710 0.00002 -0.08106 -0.00194 -0.08302 0.42408 D8 -2.66340 -0.00056 -0.09222 -0.00103 -0.09322 -2.75662 D9 2.62956 -0.00005 -0.07811 -0.00333 -0.08147 2.54810 D10 -0.54094 -0.00063 -0.08926 -0.00243 -0.09167 -0.63260 D11 -1.59252 0.00033 -0.08317 -0.00266 -0.08587 -1.67838 D12 1.52017 -0.00024 -0.09433 -0.00176 -0.09607 1.42410 D13 -2.82463 0.00053 0.02781 0.00015 0.02796 -2.79667 D14 -0.72110 0.00022 0.02771 0.00028 0.02800 -0.69310 D15 1.27868 0.00005 0.02499 0.00007 0.02507 1.30374 D16 1.36300 0.00068 0.02190 0.00127 0.02314 1.38614 D17 -2.81666 0.00038 0.02180 0.00140 0.02319 -2.79347 D18 -0.81689 0.00020 0.01908 0.00119 0.02026 -0.79663 D19 -0.66263 0.00021 0.02715 0.00021 0.02736 -0.63527 D20 1.44090 -0.00009 0.02705 0.00035 0.02740 1.46830 D21 -2.84251 -0.00027 0.02433 0.00013 0.02447 -2.81804 D22 -3.12152 0.00051 0.01370 -0.00228 0.01150 -3.11002 D23 -0.00824 -0.00005 0.00311 -0.00140 0.00164 -0.00660 D24 3.05109 -0.00018 -0.00184 -0.00147 -0.00331 3.04778 D25 0.96121 -0.00005 -0.00115 -0.00164 -0.00279 0.95842 D26 -1.13119 -0.00015 -0.00086 -0.00172 -0.00258 -1.13377 D27 0.97083 -0.00014 -0.00069 -0.00170 -0.00238 0.96845 D28 -1.11904 -0.00001 -0.00001 -0.00186 -0.00187 -1.12091 D29 3.07174 -0.00011 0.00028 -0.00194 -0.00166 3.07008 D30 -1.06392 0.00008 0.00149 -0.00180 -0.00031 -1.06423 D31 3.12939 0.00021 0.00217 -0.00196 0.00020 3.12959 D32 1.03699 0.00011 0.00246 -0.00204 0.00041 1.03740 D33 3.11378 0.00007 -0.00661 0.00245 -0.00416 3.10962 D34 -1.06423 -0.00005 -0.00768 0.00252 -0.00516 -1.06939 D35 0.99289 -0.00006 -0.00778 0.00253 -0.00525 0.98764 D36 -3.13145 0.00000 0.00169 -0.00087 0.00081 -3.13063 D37 -1.06013 0.00002 0.00175 -0.00092 0.00084 -1.05930 D38 1.07962 -0.00001 0.00156 -0.00086 0.00071 1.08033 Item Value Threshold Converged? Maximum Force 0.001959 0.002500 YES RMS Force 0.000465 0.001667 YES Maximum Displacement 0.168624 0.010000 NO RMS Displacement 0.033869 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461712 0.000000 3 C 2.402592 1.526856 0.000000 4 O 2.712436 2.425714 1.211746 0.000000 5 C 2.456215 1.546030 2.589315 3.670541 0.000000 6 C 3.820442 2.592581 3.339548 4.544114 1.531285 7 S 5.167526 4.198493 4.992237 6.178002 2.759009 8 C 6.573414 5.387289 5.982047 7.190729 4.190113 9 O 3.595290 2.410167 1.352997 2.246188 2.841575 10 H 1.017842 2.039480 2.428347 2.269661 3.329527 11 H 1.016973 2.045836 3.270885 3.622711 2.804331 12 H 2.157901 1.109403 2.097605 2.925485 2.161780 13 H 2.502782 2.133239 3.464593 4.421482 1.096883 14 H 2.821180 2.171072 2.737271 3.714647 1.095154 15 H 4.021622 2.813680 3.722574 4.876692 2.170439 16 H 4.278676 2.899049 3.122739 4.315872 2.175746 17 H 7.454259 6.345765 6.972070 8.179185 5.043181 18 H 6.777273 5.477231 5.792246 6.969872 4.413610 19 H 6.658959 5.465304 6.167705 7.364970 4.443411 20 H 4.252511 3.231295 1.873220 2.268083 3.781883 6 7 8 9 10 6 C 0.000000 7 S 1.838035 0.000000 8 C 2.796447 1.826175 0.000000 9 O 3.029441 4.582355 5.287419 0.000000 10 H 4.603992 6.076742 7.394246 3.766143 0.000000 11 H 4.060242 5.290592 6.693027 4.403499 1.647289 12 H 2.660648 4.393238 5.303632 2.789913 2.551227 13 H 2.153146 2.881925 4.472417 3.908698 3.503488 14 H 2.174174 2.957866 4.505263 2.852493 3.628991 15 H 1.097833 2.425798 2.956330 3.553445 4.752432 16 H 1.092595 2.424823 2.913147 2.394103 4.909228 17 H 3.764223 2.387618 1.093185 6.271285 8.319517 18 H 2.982919 2.445889 1.094513 4.888930 7.510289 19 H 2.996454 2.447869 1.094650 5.572086 7.449707 20 H 3.973460 5.458093 6.060915 0.976263 4.234590 11 12 13 14 15 11 H 0.000000 12 H 2.361090 0.000000 13 H 2.481474 2.610971 0.000000 14 H 3.374752 3.051641 1.753835 0.000000 15 H 4.058527 2.439870 2.518207 3.081780 0.000000 16 H 4.707421 2.975743 3.068396 2.520720 1.774999 17 H 7.540035 6.320127 5.207415 5.250075 3.966516 18 H 7.038303 5.416015 4.931178 4.621860 3.265460 19 H 6.661328 5.164646 4.643980 4.987598 2.738386 20 H 5.128221 3.595009 4.839890 3.669960 4.484930 16 17 18 19 20 16 H 0.000000 17 H 3.927235 0.000000 18 H 2.680907 1.778142 0.000000 19 H 3.219822 1.777987 1.788602 0.000000 20 H 3.236955 7.024666 5.541491 6.373817 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.324432 -1.729486 0.039513 2 6 0 -1.456221 -0.607262 0.390830 3 6 0 -2.195638 0.669277 -0.002871 4 8 0 -3.399838 0.756400 -0.106028 5 6 0 -0.076837 -0.792618 -0.282336 6 6 0 1.060195 0.015183 0.349687 7 16 0 2.653136 -0.430990 -0.451465 8 6 0 3.769410 0.701381 0.446634 9 8 0 -1.377992 1.731694 -0.185426 10 1 0 -3.291511 -1.483996 0.240746 11 1 0 -2.082250 -2.543868 0.598409 12 1 0 -1.290706 -0.502789 1.482830 13 1 0 0.162547 -1.860535 -0.208840 14 1 0 -0.161127 -0.569780 -1.351261 15 1 0 1.130133 -0.204584 1.423022 16 1 0 0.890129 1.087833 0.230261 17 1 0 4.775093 0.542659 0.048561 18 1 0 3.488223 1.746745 0.285061 19 1 0 3.778340 0.485630 1.519774 20 1 0 -1.960837 2.484411 -0.401752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8940635 0.5748573 0.5014437 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.2875254346 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545121871 A.U. after 12 cycles Convg = 0.4560D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000724468 RMS 0.000167058 Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 2.43D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00060 0.00229 0.00292 0.00377 0.00459 Eigenvalues --- 0.00700 0.03272 0.03517 0.04219 0.04357 Eigenvalues --- 0.04688 0.04856 0.05230 0.05447 0.05676 Eigenvalues --- 0.07021 0.08638 0.09582 0.10140 0.11093 Eigenvalues --- 0.12699 0.13941 0.15859 0.16000 0.16025 Eigenvalues --- 0.16086 0.16164 0.16858 0.18475 0.19647 Eigenvalues --- 0.22088 0.23305 0.25013 0.25056 0.25613 Eigenvalues --- 0.27091 0.27300 0.27869 0.31943 0.33811 Eigenvalues --- 0.34334 0.34402 0.34561 0.34727 0.34764 Eigenvalues --- 0.34799 0.34817 0.35193 0.41740 0.43889 Eigenvalues --- 0.43941 0.45362 0.64978 1.031241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.82539 -0.82539 Cosine: 0.993 > 0.500 Length: 1.277 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04453020 RMS(Int)= 0.00208991 Iteration 2 RMS(Cart)= 0.00274755 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76224 -0.00013 -0.00213 -0.00154 -0.00367 2.75857 R2 1.92344 -0.00000 -0.00026 -0.00025 -0.00051 1.92293 R3 1.92180 -0.00001 -0.00035 -0.00030 -0.00065 1.92115 R4 2.88534 0.00032 -0.00114 0.00040 -0.00074 2.88460 R5 2.92157 0.00007 0.00224 0.00170 0.00394 2.92551 R6 2.09647 0.00022 0.00094 -0.00048 0.00046 2.09693 R7 2.28987 -0.00002 -0.00001 -0.00028 -0.00028 2.28959 R8 2.55679 0.00014 0.00028 0.00083 0.00111 2.55790 R9 2.89371 0.00009 -0.00005 -0.00019 -0.00024 2.89347 R10 2.07281 0.00002 -0.00024 -0.00010 -0.00034 2.07247 R11 2.06954 -0.00002 0.00023 0.00020 0.00042 2.06996 R12 3.47338 0.00005 0.00010 0.00033 0.00043 3.47381 R13 2.07460 0.00004 0.00012 -0.00006 0.00005 2.07465 R14 2.06470 -0.00016 -0.00038 -0.00016 -0.00054 2.06417 R15 3.45097 0.00001 -0.00002 0.00007 0.00005 3.45102 R16 2.06582 0.00001 0.00000 0.00000 0.00001 2.06583 R17 2.06833 0.00001 0.00001 -0.00003 -0.00002 2.06831 R18 2.06859 0.00001 0.00001 -0.00006 -0.00005 2.06854 R19 1.84487 0.00013 -0.00034 0.00026 -0.00008 1.84479 A1 1.90886 -0.00018 0.00126 0.00189 0.00314 1.91199 A2 1.91906 0.00002 0.00131 0.00167 0.00297 1.92203 A3 1.88678 0.00005 0.00222 0.00158 0.00377 1.89054 A4 1.86739 -0.00024 0.00410 0.00215 0.00624 1.87363 A5 1.91054 -0.00018 -0.00080 -0.00098 -0.00177 1.90877 A6 1.97958 0.00005 0.00093 0.00168 0.00261 1.98218 A7 2.00428 0.00060 -0.00109 -0.00382 -0.00492 1.99937 A8 1.82071 -0.00012 -0.00132 0.00120 -0.00015 1.82057 A9 1.88259 -0.00009 -0.00177 -0.00014 -0.00192 1.88067 A10 2.16920 -0.00033 0.00316 0.00217 0.00530 2.17450 A11 1.98082 0.00072 -0.00226 -0.00244 -0.00473 1.97609 A12 2.13248 -0.00040 -0.00115 0.00020 -0.00098 2.13150 A13 2.00373 0.00045 0.00268 0.00187 0.00454 2.00828 A14 1.85695 -0.00010 -0.00181 -0.00152 -0.00334 1.85362 A15 1.90914 -0.00018 0.00021 -0.00087 -0.00067 1.90847 A16 1.90064 -0.00024 -0.00026 0.00060 0.00035 1.90099 A17 1.93121 -0.00003 0.00015 0.00013 0.00027 1.93149 A18 1.85490 0.00007 -0.00136 -0.00042 -0.00178 1.85312 A19 1.91300 -0.00004 -0.00049 -0.00031 -0.00080 1.91219 A20 1.92328 0.00000 -0.00051 0.00018 -0.00033 1.92295 A21 1.93607 0.00005 0.00082 0.00024 0.00106 1.93713 A22 1.89900 -0.00002 0.00016 0.00014 0.00030 1.89930 A23 1.90241 0.00001 0.00032 -0.00006 0.00025 1.90266 A24 1.88947 0.00000 -0.00029 -0.00019 -0.00048 1.88899 A25 1.73643 0.00002 -0.00001 0.00013 0.00011 1.73654 A26 1.86839 0.00002 0.00010 -0.00009 0.00001 1.86841 A27 1.94185 0.00000 -0.00006 -0.00010 -0.00016 1.94169 A28 1.94432 -0.00001 0.00005 0.00005 0.00010 1.94442 A29 1.89786 -0.00000 -0.00001 0.00009 0.00008 1.89793 A30 1.89744 -0.00000 0.00000 0.00001 0.00001 1.89745 A31 1.91247 -0.00001 -0.00008 0.00005 -0.00003 1.91244 A32 1.84890 0.00001 -0.00058 0.00095 0.00037 1.84927 D1 -0.66902 0.00024 0.02678 0.01538 0.04216 -0.62686 D2 -2.85103 -0.00024 0.02597 0.01930 0.04527 -2.80575 D3 1.32886 -0.00003 0.02819 0.01905 0.04725 1.37611 D4 -2.73827 0.00028 0.02254 0.01131 0.03384 -2.70443 D5 1.36291 -0.00020 0.02174 0.01523 0.03696 1.39987 D6 -0.74039 0.00001 0.02395 0.01498 0.03893 -0.70145 D7 0.42408 -0.00001 -0.06852 -0.04350 -0.11200 0.31208 D8 -2.75662 -0.00028 -0.07694 -0.04551 -0.12246 -2.87908 D9 2.54810 -0.00002 -0.06724 -0.04564 -0.11288 2.43522 D10 -0.63260 -0.00029 -0.07566 -0.04766 -0.12334 -0.75594 D11 -1.67838 0.00011 -0.07087 -0.04706 -0.11792 -1.79630 D12 1.42410 -0.00016 -0.07929 -0.04908 -0.12838 1.29573 D13 -2.79667 0.00017 0.02307 -0.00771 0.01537 -2.78130 D14 -0.69310 0.00007 0.02311 -0.00688 0.01623 -0.67687 D15 1.30374 0.00001 0.02069 -0.00858 0.01211 1.31585 D16 1.38614 0.00020 0.01910 -0.00716 0.01195 1.39809 D17 -2.79347 0.00011 0.01914 -0.00633 0.01281 -2.78067 D18 -0.79663 0.00004 0.01672 -0.00803 0.00869 -0.78794 D19 -0.63527 0.00006 0.02258 -0.00633 0.01625 -0.61902 D20 1.46830 -0.00003 0.02262 -0.00551 0.01711 1.48541 D21 -2.81804 -0.00009 0.02020 -0.00721 0.01299 -2.80505 D22 -3.11002 0.00021 0.00949 -0.00279 0.00667 -3.10335 D23 -0.00660 -0.00005 0.00135 -0.00471 -0.00333 -0.00993 D24 3.04778 -0.00006 -0.00273 -0.00314 -0.00587 3.04191 D25 0.95842 -0.00001 -0.00230 -0.00324 -0.00554 0.95288 D26 -1.13377 -0.00004 -0.00213 -0.00327 -0.00541 -1.13918 D27 0.96845 -0.00005 -0.00197 -0.00284 -0.00481 0.96364 D28 -1.12091 -0.00000 -0.00154 -0.00294 -0.00448 -1.12539 D29 3.07008 -0.00004 -0.00137 -0.00297 -0.00434 3.06573 D30 -1.06423 0.00002 -0.00026 -0.00276 -0.00302 -1.06725 D31 3.12959 0.00007 0.00017 -0.00286 -0.00269 3.12691 D32 1.03740 0.00004 0.00034 -0.00289 -0.00255 1.03484 D33 3.10962 0.00002 -0.00343 -0.00000 -0.00344 3.10619 D34 -1.06939 -0.00001 -0.00426 0.00012 -0.00414 -1.07353 D35 0.98764 -0.00002 -0.00434 -0.00006 -0.00440 0.98324 D36 -3.13063 -0.00000 0.00067 0.00094 0.00161 -3.12902 D37 -1.05930 0.00001 0.00069 0.00093 0.00162 -1.05767 D38 1.08033 -0.00000 0.00058 0.00096 0.00154 1.08187 Item Value Threshold Converged? Maximum Force 0.000724 0.002500 YES RMS Force 0.000167 0.001667 YES Maximum Displacement 0.192238 0.010000 NO RMS Displacement 0.044663 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459770 0.000000 3 C 2.406260 1.526466 0.000000 4 O 2.703975 2.428563 1.211597 0.000000 5 C 2.454842 1.548113 2.586671 3.644248 0.000000 6 C 3.818646 2.597995 3.347379 4.547757 1.531157 7 S 5.161256 4.201766 4.997574 6.160456 2.758330 8 C 6.569770 5.393161 5.992985 7.197583 4.189778 9 O 3.614416 2.406586 1.353585 2.245975 2.879263 10 H 1.017572 2.039722 2.422110 2.259812 3.324142 11 H 1.016631 2.045888 3.268531 3.618279 2.822373 12 H 2.158176 1.109646 2.097327 2.970440 2.162327 13 H 2.492320 2.132372 3.459112 4.391175 1.096702 14 H 2.825433 2.172577 2.729568 3.653425 1.095378 15 H 4.015165 2.817244 3.731350 4.904558 2.170106 16 H 4.284308 2.908191 3.137460 4.329340 2.176180 17 H 7.449212 6.350902 6.981573 8.177459 5.042647 18 H 6.776235 5.483197 5.804336 6.979539 4.411619 19 H 6.655408 5.472595 6.181089 7.389939 4.444986 20 H 4.270241 3.228873 1.873948 2.267955 3.806719 6 7 8 9 10 6 C 0.000000 7 S 1.838263 0.000000 8 C 2.796778 1.826204 0.000000 9 O 3.046546 4.630776 5.309837 0.000000 10 H 4.606950 6.071115 7.397035 3.762733 0.000000 11 H 4.068140 5.301985 6.699919 4.403755 1.649040 12 H 2.660839 4.393661 5.305488 2.725170 2.571397 13 H 2.153159 2.878743 4.471799 3.940694 3.494227 14 H 2.174427 2.958826 4.504522 2.933868 3.614624 15 H 1.097860 2.426262 2.959265 3.529606 4.761141 16 H 1.092310 2.425029 2.911317 2.413852 4.916968 17 H 3.764546 2.387658 1.093190 6.304114 8.319150 18 H 2.982214 2.445782 1.094501 4.910644 7.513746 19 H 2.997679 2.447951 1.094625 5.569525 7.459044 20 H 3.987683 5.497665 6.082849 0.976220 4.230119 11 12 13 14 15 11 H 0.000000 12 H 2.353632 0.000000 13 H 2.501446 2.615971 0.000000 14 H 3.402506 3.050669 1.752699 0.000000 15 H 4.055164 2.440085 2.519748 3.081862 0.000000 16 H 4.717030 2.975477 3.068491 2.520804 1.774482 17 H 7.548446 6.322044 5.206154 5.249226 3.969410 18 H 7.044965 5.416218 4.928957 4.618561 3.267856 19 H 6.664357 5.168671 4.646662 4.988659 2.742493 20 H 5.127674 3.548109 4.861825 3.725081 4.470601 16 17 18 19 20 16 H 0.000000 17 H 3.925522 0.000000 18 H 2.678090 1.778187 0.000000 19 H 3.218048 1.777976 1.788555 0.000000 20 H 3.254765 7.055165 5.563740 6.376227 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.313098 -1.736443 0.084096 2 6 0 -1.456237 -0.598818 0.404298 3 6 0 -2.200530 0.664983 -0.018706 4 8 0 -3.391837 0.722829 -0.231798 5 6 0 -0.076363 -0.789329 -0.271208 6 6 0 1.065024 0.025031 0.344013 7 16 0 2.653640 -0.440584 -0.455183 8 6 0 3.776556 0.706529 0.415570 9 8 0 -1.404525 1.758091 -0.079395 10 1 0 -3.286399 -1.484442 0.241054 11 1 0 -2.086372 -2.524994 0.684363 12 1 0 -1.284711 -0.464896 1.492396 13 1 0 0.161707 -1.856430 -0.185344 14 1 0 -0.165293 -0.581788 -1.343062 15 1 0 1.137345 -0.177655 1.420574 16 1 0 0.898870 1.096069 0.208328 17 1 0 4.779821 0.538750 0.015104 18 1 0 3.495977 1.749092 0.235928 19 1 0 3.791001 0.510969 1.492487 20 1 0 -1.988292 2.502035 -0.321817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8751086 0.5741929 0.5003997 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.9125629662 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545143485 A.U. after 12 cycles Convg = 0.6628D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000349976 RMS 0.000102265 Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.25D-01 RLast= 3.13D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00097 0.00219 0.00292 0.00349 0.00382 Eigenvalues --- 0.00642 0.03236 0.03500 0.04176 0.04376 Eigenvalues --- 0.04695 0.04861 0.05298 0.05431 0.05662 Eigenvalues --- 0.06970 0.08662 0.09582 0.10140 0.11093 Eigenvalues --- 0.12689 0.13940 0.15857 0.15974 0.16004 Eigenvalues --- 0.16086 0.16171 0.16779 0.18310 0.19280 Eigenvalues --- 0.21981 0.22967 0.24980 0.25059 0.25612 Eigenvalues --- 0.27144 0.27290 0.27863 0.31173 0.33830 Eigenvalues --- 0.34323 0.34424 0.34566 0.34690 0.34728 Eigenvalues --- 0.34799 0.34811 0.35334 0.40914 0.43856 Eigenvalues --- 0.43941 0.45791 0.64803 1.028131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.104 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.58063 0.16969 0.28379 -0.12185 0.10845 DIIS coeff's: -0.07427 -0.01331 0.13513 -0.06826 Cosine: 0.964 > 0.500 Length: 1.105 GDIIS step was calculated using 9 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01875790 RMS(Int)= 0.00037564 Iteration 2 RMS(Cart)= 0.00049029 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75857 0.00035 0.00182 0.00015 0.00197 2.76054 R2 1.92293 -0.00001 0.00020 -0.00000 0.00020 1.92313 R3 1.92115 0.00001 0.00027 0.00002 0.00029 1.92145 R4 2.88460 -0.00026 -0.00012 0.00024 0.00013 2.88473 R5 2.92551 -0.00012 -0.00195 0.00009 -0.00185 2.92366 R6 2.09693 -0.00013 0.00008 -0.00012 -0.00004 2.09689 R7 2.28959 0.00003 0.00011 0.00003 0.00014 2.28973 R8 2.55790 0.00020 -0.00018 -0.00002 -0.00020 2.55771 R9 2.89347 -0.00004 0.00017 -0.00002 0.00015 2.89362 R10 2.07247 0.00001 0.00018 0.00001 0.00019 2.07266 R11 2.06996 0.00001 -0.00017 -0.00002 -0.00019 2.06977 R12 3.47381 -0.00003 -0.00022 0.00004 -0.00019 3.47363 R13 2.07465 -0.00001 0.00004 -0.00002 0.00002 2.07468 R14 2.06417 0.00014 0.00024 0.00001 0.00025 2.06442 R15 3.45102 0.00001 -0.00001 0.00000 -0.00001 3.45102 R16 2.06583 0.00000 0.00001 -0.00001 0.00000 2.06583 R17 2.06831 0.00001 0.00003 -0.00000 0.00003 2.06834 R18 2.06854 0.00001 0.00006 -0.00000 0.00005 2.06859 R19 1.84479 0.00004 -0.00005 0.00019 0.00013 1.84492 A1 1.91199 0.00011 -0.00147 -0.00001 -0.00148 1.91051 A2 1.92203 -0.00003 -0.00141 -0.00010 -0.00150 1.92052 A3 1.89054 -0.00003 -0.00154 -0.00013 -0.00167 1.88888 A4 1.87363 0.00009 -0.00277 -0.00010 -0.00286 1.87077 A5 1.90877 0.00013 0.00093 -0.00020 0.00074 1.90951 A6 1.98218 -0.00003 -0.00116 -0.00018 -0.00134 1.98085 A7 1.99937 -0.00031 0.00266 0.00029 0.00295 2.00232 A8 1.82057 0.00008 -0.00018 0.00008 -0.00011 1.82046 A9 1.88067 0.00003 0.00047 0.00012 0.00059 1.88126 A10 2.17450 0.00007 -0.00216 -0.00037 -0.00254 2.17196 A11 1.97609 -0.00024 0.00234 0.00034 0.00267 1.97876 A12 2.13150 0.00018 0.00004 0.00004 0.00007 2.13157 A13 2.00828 -0.00033 -0.00190 -0.00002 -0.00191 2.00637 A14 1.85362 0.00010 0.00137 0.00011 0.00148 1.85509 A15 1.90847 0.00011 0.00033 0.00001 0.00035 1.90882 A16 1.90099 0.00014 -0.00036 -0.00014 -0.00050 1.90049 A17 1.93149 0.00006 0.00006 0.00011 0.00018 1.93167 A18 1.85312 -0.00005 0.00073 -0.00010 0.00064 1.85376 A19 1.91219 0.00002 0.00028 0.00001 0.00029 1.91249 A20 1.92295 0.00002 -0.00000 0.00013 0.00013 1.92308 A21 1.93713 -0.00001 -0.00027 0.00003 -0.00025 1.93689 A22 1.89930 -0.00001 -0.00029 -0.00001 -0.00031 1.89900 A23 1.90266 0.00001 0.00010 -0.00004 0.00006 1.90272 A24 1.88899 -0.00003 0.00018 -0.00012 0.00007 1.88906 A25 1.73654 -0.00000 -0.00005 0.00002 -0.00003 1.73651 A26 1.86841 0.00001 0.00011 -0.00004 0.00007 1.86848 A27 1.94169 0.00003 0.00015 0.00002 0.00017 1.94186 A28 1.94442 -0.00002 -0.00011 -0.00000 -0.00012 1.94430 A29 1.89793 -0.00001 -0.00007 -0.00000 -0.00007 1.89786 A30 1.89745 0.00000 -0.00002 0.00001 -0.00001 1.89744 A31 1.91244 -0.00001 -0.00005 0.00001 -0.00004 1.91240 A32 1.84927 -0.00009 -0.00069 0.00003 -0.00066 1.84861 D1 -0.62686 -0.00012 -0.01861 0.00066 -0.01794 -0.64481 D2 -2.80575 0.00012 -0.02069 0.00050 -0.02019 -2.82594 D3 1.37611 0.00001 -0.02118 0.00060 -0.02058 1.35553 D4 -2.70443 -0.00013 -0.01497 0.00089 -0.01408 -2.71851 D5 1.39987 0.00011 -0.01705 0.00072 -0.01633 1.38354 D6 -0.70145 0.00001 -0.01754 0.00082 -0.01672 -0.71817 D7 0.31208 -0.00004 0.04719 -0.00039 0.04680 0.35888 D8 -2.87908 0.00018 0.05143 -0.00010 0.05134 -2.82774 D9 2.43522 -0.00002 0.04811 -0.00053 0.04757 2.48279 D10 -0.75594 0.00020 0.05234 -0.00023 0.05211 -0.70383 D11 -1.79630 -0.00009 0.04996 -0.00018 0.04978 -1.74652 D12 1.29573 0.00013 0.05419 0.00012 0.05431 1.35004 D13 -2.78130 -0.00011 -0.00514 -0.00090 -0.00604 -2.78734 D14 -0.67687 -0.00007 -0.00579 -0.00101 -0.00679 -0.68366 D15 1.31585 -0.00003 -0.00407 -0.00105 -0.00512 1.31073 D16 1.39809 -0.00012 -0.00407 -0.00082 -0.00489 1.39320 D17 -2.78067 -0.00007 -0.00472 -0.00093 -0.00564 -2.78631 D18 -0.78794 -0.00003 -0.00301 -0.00097 -0.00398 -0.79192 D19 -0.61902 -0.00005 -0.00569 -0.00116 -0.00685 -0.62587 D20 1.48541 -0.00001 -0.00633 -0.00127 -0.00760 1.47781 D21 -2.80505 0.00003 -0.00462 -0.00132 -0.00593 -2.81098 D22 -3.10335 -0.00015 -0.00153 -0.00058 -0.00209 -3.10544 D23 -0.00993 0.00006 0.00255 -0.00030 0.00224 -0.00769 D24 3.04191 0.00003 0.00226 -0.00038 0.00188 3.04379 D25 0.95288 0.00002 0.00245 -0.00045 0.00200 0.95488 D26 -1.13918 0.00004 0.00240 -0.00041 0.00199 -1.13719 D27 0.96364 0.00002 0.00201 -0.00041 0.00160 0.96524 D28 -1.12539 0.00001 0.00220 -0.00049 0.00171 -1.12368 D29 3.06573 0.00003 0.00215 -0.00044 0.00170 3.06744 D30 -1.06725 -0.00004 0.00130 -0.00028 0.00102 -1.06623 D31 3.12691 -0.00005 0.00148 -0.00035 0.00113 3.12804 D32 1.03484 -0.00002 0.00143 -0.00031 0.00112 1.03596 D33 3.10619 -0.00001 0.00130 0.00017 0.00147 3.10766 D34 -1.07353 0.00002 0.00129 0.00033 0.00162 -1.07191 D35 0.98324 -0.00001 0.00140 0.00016 0.00156 0.98479 D36 -3.12902 -0.00001 -0.00025 -0.00124 -0.00149 -3.13051 D37 -1.05767 -0.00000 -0.00018 -0.00126 -0.00144 -1.05912 D38 1.08187 -0.00000 -0.00023 -0.00123 -0.00146 1.08041 Item Value Threshold Converged? Maximum Force 0.000350 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.077666 0.010000 NO RMS Displacement 0.018733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460813 0.000000 3 C 2.404611 1.526532 0.000000 4 O 2.706090 2.427092 1.211671 0.000000 5 C 2.455511 1.547133 2.588350 3.656187 0.000000 6 C 3.819491 2.595653 3.344877 4.547808 1.531235 7 S 5.163769 4.200244 4.996448 6.169900 2.758588 8 C 6.571296 5.390648 5.989563 7.197150 4.189944 9 O 3.607689 2.408659 1.353480 2.245986 2.864215 10 H 1.017676 2.039704 2.424413 2.262018 3.326644 11 H 1.016786 2.045900 3.269357 3.618647 2.814335 12 H 2.158159 1.109627 2.097286 2.951360 2.161904 13 H 2.496790 2.132720 3.461860 4.404428 1.096803 14 H 2.823733 2.171898 2.733844 3.680759 1.095277 15 H 4.017774 2.815563 3.727949 4.893758 2.170281 16 H 4.282440 2.904602 3.132587 4.326160 2.176171 17 H 7.451249 6.348701 6.979033 8.180980 5.042940 18 H 6.777407 5.481362 5.801228 6.978983 4.412920 19 H 6.656329 5.468856 6.175608 7.380688 4.443954 20 H 4.263317 3.230068 1.873460 2.267339 3.797395 6 7 8 9 10 6 C 0.000000 7 S 1.838164 0.000000 8 C 2.796668 1.826200 0.000000 9 O 3.039751 4.611413 5.300959 0.000000 10 H 4.605791 6.073566 7.395930 3.765036 0.000000 11 H 4.064229 5.296082 6.696059 4.405155 1.648257 12 H 2.660467 4.392969 5.304325 2.753066 2.562604 13 H 2.152934 2.879517 4.471604 3.928267 3.498341 14 H 2.174552 2.958771 4.505203 2.900962 3.621257 15 H 1.097873 2.425939 2.957984 3.539809 4.757083 16 H 1.092444 2.425078 2.912110 2.405616 4.914276 17 H 3.764475 2.387712 1.093192 6.291335 8.319389 18 H 2.983046 2.445919 1.094517 4.902376 7.513210 19 H 2.996703 2.447879 1.094652 5.570180 7.454347 20 H 3.983030 5.483317 6.075762 0.976291 4.231914 11 12 13 14 15 11 H 0.000000 12 H 2.356614 0.000000 13 H 2.492366 2.613561 0.000000 14 H 3.390428 3.051045 1.753118 0.000000 15 H 4.055820 2.439462 2.518909 3.082010 0.000000 16 H 4.712888 2.975700 3.068412 2.521238 1.774643 17 H 7.543661 6.320715 5.206084 5.250174 3.967950 18 H 7.042055 5.416693 4.929877 4.620592 3.267517 19 H 6.661673 5.165874 4.644906 4.988181 2.740183 20 H 5.128608 3.567898 4.853754 3.703770 4.477336 16 17 18 19 20 16 H 0.000000 17 H 3.926519 0.000000 18 H 2.679845 1.778154 0.000000 19 H 3.218062 1.777993 1.788565 0.000000 20 H 3.248869 7.045126 5.557114 6.376023 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.317312 -1.733921 0.065162 2 6 0 -1.455802 -0.602152 0.398139 3 6 0 -2.199198 0.666554 -0.011796 4 8 0 -3.397432 0.735307 -0.178098 5 6 0 -0.076213 -0.790325 -0.276359 6 6 0 1.063307 0.021376 0.345989 7 16 0 2.653873 -0.436675 -0.453470 8 6 0 3.774025 0.704394 0.428703 9 8 0 -1.393626 1.748374 -0.124164 10 1 0 -3.288043 -1.484688 0.241883 11 1 0 -2.083083 -2.533407 0.648097 12 1 0 -1.286534 -0.480690 1.488032 13 1 0 0.162753 -1.857716 -0.195436 14 1 0 -0.163246 -0.576754 -1.347081 15 1 0 1.134424 -0.188311 1.421303 16 1 0 0.895754 1.093167 0.217056 17 1 0 4.778552 0.539533 0.030186 18 1 0 3.494016 1.748238 0.255640 19 1 0 3.785142 0.501191 1.504271 20 1 0 -1.978764 2.495159 -0.354531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8845190 0.5743171 0.5006311 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.0426081698 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545151887 A.U. after 11 cycles Convg = 0.6713D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000065393 RMS 0.000014833 Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.55D-01 RLast= 1.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00113 0.00212 0.00292 0.00342 0.00396 Eigenvalues --- 0.00610 0.03388 0.03587 0.04203 0.04402 Eigenvalues --- 0.04704 0.04886 0.05376 0.05466 0.05676 Eigenvalues --- 0.07000 0.08642 0.09580 0.10140 0.11085 Eigenvalues --- 0.12622 0.13944 0.15875 0.15924 0.16014 Eigenvalues --- 0.16099 0.16171 0.16641 0.18310 0.19457 Eigenvalues --- 0.21866 0.22941 0.25036 0.25076 0.25615 Eigenvalues --- 0.27114 0.27382 0.28008 0.30869 0.33873 Eigenvalues --- 0.34311 0.34413 0.34563 0.34660 0.34727 Eigenvalues --- 0.34798 0.34811 0.35226 0.41450 0.43866 Eigenvalues --- 0.43943 0.46362 0.64864 1.027661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.65680 0.23229 0.12874 0.17345 -0.17909 DIIS coeff's: 0.06793 0.00425 -0.04589 0.06110 0.06887 DIIS coeff's: -0.11792 -0.13664 0.08657 0.00591 0.04734 DIIS coeff's: -0.03720 -0.01397 -0.00255 Cosine: 0.505 > 0.500 Length: 3.334 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01131831 RMS(Int)= 0.00013004 Iteration 2 RMS(Cart)= 0.00017432 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76054 0.00002 -0.00092 0.00002 -0.00090 2.75964 R2 1.92313 0.00000 -0.00014 0.00003 -0.00011 1.92302 R3 1.92145 0.00000 -0.00017 0.00002 -0.00015 1.92130 R4 2.88473 -0.00001 -0.00044 0.00001 -0.00043 2.88430 R5 2.92366 -0.00004 0.00091 -0.00004 0.00088 2.92454 R6 2.09689 -0.00000 0.00020 0.00001 0.00021 2.09710 R7 2.28973 0.00002 0.00003 -0.00004 -0.00001 2.28971 R8 2.55771 0.00007 0.00012 -0.00002 0.00010 2.55781 R9 2.89362 -0.00000 -0.00005 0.00002 -0.00003 2.89358 R10 2.07266 0.00000 -0.00009 0.00000 -0.00009 2.07257 R11 2.06977 0.00000 0.00012 -0.00000 0.00011 2.06989 R12 3.47363 0.00000 0.00003 0.00003 0.00006 3.47369 R13 2.07468 -0.00000 0.00003 0.00000 0.00003 2.07471 R14 2.06442 0.00001 -0.00015 0.00000 -0.00014 2.06428 R15 3.45102 -0.00000 -0.00001 -0.00000 -0.00001 3.45101 R16 2.06583 0.00000 -0.00000 0.00000 0.00000 2.06584 R17 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 R18 2.06859 -0.00000 -0.00000 -0.00000 -0.00000 2.06859 R19 1.84492 0.00003 -0.00009 -0.00003 -0.00012 1.84480 A1 1.91051 -0.00002 0.00062 0.00005 0.00066 1.91118 A2 1.92052 0.00000 0.00066 -0.00003 0.00062 1.92115 A3 1.88888 0.00001 0.00101 -0.00004 0.00095 1.88983 A4 1.87077 0.00004 0.00173 0.00005 0.00178 1.87255 A5 1.90951 -0.00001 -0.00041 -0.00001 -0.00040 1.90911 A6 1.98085 -0.00001 0.00063 -0.00005 0.00057 1.98141 A7 2.00232 -0.00005 -0.00111 0.00001 -0.00110 2.00122 A8 1.82046 -0.00000 -0.00013 -0.00003 -0.00020 1.82026 A9 1.88126 0.00002 -0.00064 0.00003 -0.00063 1.88063 A10 2.17196 0.00001 0.00152 -0.00004 0.00143 2.17338 A11 1.97876 -0.00003 -0.00120 -0.00001 -0.00127 1.97749 A12 2.13157 0.00002 -0.00027 0.00005 -0.00027 2.13129 A13 2.00637 -0.00000 0.00110 0.00006 0.00116 2.00752 A14 1.85509 -0.00001 -0.00083 -0.00003 -0.00086 1.85423 A15 1.90882 -0.00000 -0.00011 -0.00004 -0.00015 1.90866 A16 1.90049 0.00001 0.00010 -0.00001 0.00009 1.90058 A17 1.93167 -0.00000 0.00005 0.00002 0.00007 1.93175 A18 1.85376 0.00000 -0.00045 -0.00001 -0.00047 1.85329 A19 1.91249 0.00000 -0.00018 -0.00000 -0.00019 1.91230 A20 1.92308 0.00000 -0.00021 0.00006 -0.00014 1.92294 A21 1.93689 -0.00000 0.00028 0.00002 0.00029 1.93718 A22 1.89900 -0.00000 0.00009 -0.00005 0.00004 1.89904 A23 1.90272 0.00000 0.00014 -0.00000 0.00014 1.90286 A24 1.88906 -0.00000 -0.00012 -0.00003 -0.00014 1.88891 A25 1.73651 -0.00000 -0.00005 0.00004 -0.00001 1.73650 A26 1.86848 0.00000 0.00001 0.00001 0.00003 1.86850 A27 1.94186 0.00001 0.00000 0.00002 0.00002 1.94187 A28 1.94430 -0.00001 0.00000 -0.00003 -0.00003 1.94428 A29 1.89786 0.00000 0.00002 0.00001 0.00002 1.89788 A30 1.89744 -0.00000 -0.00000 -0.00000 -0.00001 1.89743 A31 1.91240 -0.00000 -0.00003 0.00000 -0.00002 1.91237 A32 1.84861 0.00000 -0.00007 -0.00002 -0.00009 1.84853 D1 -0.64481 -0.00001 0.01114 0.00020 0.01134 -0.63347 D2 -2.82594 0.00002 0.01163 0.00016 0.01179 -2.81415 D3 1.35553 0.00001 0.01232 0.00017 0.01251 1.36804 D4 -2.71851 -0.00001 0.00916 0.00024 0.00939 -2.70912 D5 1.38354 0.00002 0.00965 0.00020 0.00985 1.39339 D6 -0.71817 0.00001 0.01034 0.00021 0.01056 -0.70761 D7 0.35888 0.00000 -0.02825 -0.00000 -0.02824 0.33064 D8 -2.82774 -0.00002 -0.03110 -0.00000 -0.03109 -2.85883 D9 2.48279 -0.00000 -0.02818 0.00002 -0.02817 2.45462 D10 -0.70383 -0.00003 -0.03103 0.00002 -0.03102 -0.73485 D11 -1.74652 -0.00001 -0.02969 0.00004 -0.02965 -1.77617 D12 1.35004 -0.00003 -0.03254 0.00004 -0.03250 1.31754 D13 -2.78734 -0.00001 0.00532 -0.00003 0.00529 -2.78205 D14 -0.68366 0.00000 0.00553 -0.00003 0.00550 -0.67816 D15 1.31073 0.00000 0.00451 -0.00008 0.00444 1.31517 D16 1.39320 -0.00003 0.00413 -0.00010 0.00403 1.39723 D17 -2.78631 -0.00002 0.00434 -0.00010 0.00424 -2.78207 D18 -0.79192 -0.00002 0.00332 -0.00014 0.00318 -0.78874 D19 -0.62587 -0.00001 0.00542 -0.00009 0.00533 -0.62054 D20 1.47781 0.00000 0.00563 -0.00009 0.00554 1.48335 D21 -2.81098 -0.00000 0.00461 -0.00013 0.00448 -2.80651 D22 -3.10544 0.00001 0.00273 0.00001 0.00275 -3.10269 D23 -0.00769 -0.00001 0.00002 0.00001 0.00002 -0.00767 D24 3.04379 0.00000 -0.00132 -0.00034 -0.00166 3.04214 D25 0.95488 0.00000 -0.00119 -0.00031 -0.00150 0.95338 D26 -1.13719 0.00000 -0.00109 -0.00033 -0.00141 -1.13861 D27 0.96524 -0.00000 -0.00104 -0.00033 -0.00137 0.96386 D28 -1.12368 0.00000 -0.00091 -0.00031 -0.00122 -1.12489 D29 3.06744 0.00000 -0.00081 -0.00032 -0.00113 3.06631 D30 -1.06623 -0.00001 -0.00058 -0.00032 -0.00090 -1.06714 D31 3.12804 -0.00001 -0.00044 -0.00030 -0.00074 3.12729 D32 1.03596 -0.00000 -0.00034 -0.00032 -0.00066 1.03531 D33 3.10766 -0.00000 -0.00080 -0.00002 -0.00082 3.10683 D34 -1.07191 0.00000 -0.00110 0.00002 -0.00109 -1.07300 D35 0.98479 0.00000 -0.00111 -0.00004 -0.00116 0.98364 D36 -3.13051 -0.00000 0.00086 -0.00015 0.00071 -3.12980 D37 -1.05912 0.00000 0.00089 -0.00013 0.00076 -1.05836 D38 1.08041 0.00000 0.00085 -0.00013 0.00072 1.08113 Item Value Threshold Converged? Maximum Force 0.000065 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.048727 0.010000 NO RMS Displacement 0.011333 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460339 0.000000 3 C 2.405625 1.526304 0.000000 4 O 2.704540 2.427773 1.211664 0.000000 5 C 2.455165 1.547598 2.587635 3.649423 0.000000 6 C 3.818802 2.596989 3.347442 4.548983 1.531218 7 S 5.161929 4.201003 4.998221 6.165615 2.758424 8 C 6.569962 5.392018 5.993050 7.199224 4.189821 9 O 3.612109 2.407508 1.353533 2.245857 2.873928 10 H 1.017619 2.039698 2.422727 2.259961 3.325136 11 H 1.016708 2.045847 3.268582 3.617814 2.819070 12 H 2.158217 1.109738 2.097017 2.962451 2.161915 13 H 2.493628 2.132434 3.460226 4.396364 1.096756 14 H 2.825495 2.172238 2.731568 3.665107 1.095337 15 H 4.015365 2.816356 3.730823 4.900966 2.170174 16 H 4.283993 2.906934 3.137208 4.330167 2.176309 17 H 7.449620 6.349909 6.982059 8.180810 5.042792 18 H 6.776857 5.482642 5.805013 6.981835 4.412287 19 H 6.654782 5.470669 6.179933 7.387458 4.444379 20 H 4.267425 3.229082 1.873400 2.267014 3.803958 6 7 8 9 10 6 C 0.000000 7 S 1.838197 0.000000 8 C 2.796676 1.826194 0.000000 9 O 3.045788 4.625096 5.308892 0.000000 10 H 4.606349 6.071879 7.396309 3.763570 0.000000 11 H 4.065622 5.298569 6.696870 4.404479 1.648715 12 H 2.659956 4.392660 5.304075 2.736320 2.567798 13 H 2.152948 2.878648 4.471367 3.936382 3.495432 14 H 2.174636 2.959109 4.505056 2.920876 3.617913 15 H 1.097890 2.426013 2.958637 3.535797 4.758699 16 H 1.092368 2.425166 2.911608 2.413038 4.916396 17 H 3.764497 2.387727 1.093193 6.301661 8.318994 18 H 2.982649 2.445926 1.094517 4.910242 7.513862 19 H 2.997069 2.447851 1.094650 5.572216 7.456239 20 H 3.988263 5.495039 6.083860 0.976226 4.230072 11 12 13 14 15 11 H 0.000000 12 H 2.354405 0.000000 13 H 2.497509 2.615197 0.000000 14 H 3.398491 3.050583 1.752821 0.000000 15 H 4.053536 2.438975 2.519296 3.082025 0.000000 16 H 4.714897 2.974738 3.068452 2.521294 1.774503 17 H 7.545044 6.320594 5.205749 5.249992 3.968668 18 H 7.042829 5.415648 4.929162 4.619760 3.267825 19 H 6.661065 5.166327 4.645522 4.988545 2.741255 20 H 5.127656 3.555269 4.859355 3.717532 4.475456 16 17 18 19 20 16 H 0.000000 17 H 3.925995 0.000000 18 H 2.678928 1.778168 0.000000 19 H 3.217764 1.777988 1.788547 0.000000 20 H 3.255714 7.055237 5.565529 6.379459 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.313620 -1.736087 0.076934 2 6 0 -1.455517 -0.599832 0.401237 3 6 0 -2.200852 0.665098 -0.015937 4 8 0 -3.395430 0.726084 -0.209310 5 6 0 -0.075918 -0.788821 -0.274078 6 6 0 1.064791 0.024015 0.344556 7 16 0 2.654215 -0.438571 -0.454641 8 6 0 3.776079 0.705485 0.421454 9 8 0 -1.402103 1.754739 -0.097998 10 1 0 -3.285966 -1.485589 0.242292 11 1 0 -2.082960 -2.528319 0.670955 12 1 0 -1.284392 -0.470504 1.490047 13 1 0 0.162682 -1.856068 -0.190858 14 1 0 -0.164189 -0.578319 -1.345368 15 1 0 1.136479 -0.182149 1.420530 16 1 0 0.898299 1.095492 0.212323 17 1 0 4.779961 0.538762 0.022084 18 1 0 3.496152 1.748758 0.244850 19 1 0 3.788729 0.506386 1.497771 20 1 0 -1.988128 2.499033 -0.333836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8795591 0.5740330 0.5003400 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 535.9364973991 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545149033 A.U. after 10 cycles Convg = 0.8461D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000326193 RMS 0.000084080 Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.01D+00 RLast= 8.01D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00110 0.00212 0.00292 0.00341 0.00399 Eigenvalues --- 0.00600 0.03328 0.03569 0.04195 0.04403 Eigenvalues --- 0.04701 0.04888 0.05373 0.05455 0.05676 Eigenvalues --- 0.06998 0.08656 0.09580 0.10139 0.11076 Eigenvalues --- 0.12618 0.13952 0.15871 0.15940 0.16017 Eigenvalues --- 0.16079 0.16184 0.16605 0.18230 0.19138 Eigenvalues --- 0.21820 0.22878 0.24989 0.25093 0.25614 Eigenvalues --- 0.26663 0.27377 0.27620 0.30454 0.33794 Eigenvalues --- 0.34306 0.34392 0.34571 0.34674 0.34728 Eigenvalues --- 0.34799 0.34812 0.35160 0.41516 0.43853 Eigenvalues --- 0.43946 0.45891 0.64954 1.028761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10755 0.10181 -0.21727 -0.11171 0.26012 DIIS coeff's: -0.08244 -0.02287 0.03451 -0.03199 -0.00391 DIIS coeff's: 0.06058 0.02493 -0.21103 0.04166 0.02507 DIIS coeff's: 0.04494 -0.01085 -0.00887 -0.00025 Cosine: 0.827 > 0.500 Length: 0.963 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00593176 RMS(Int)= 0.00003004 Iteration 2 RMS(Cart)= 0.00004164 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75964 0.00015 0.00053 0.00001 0.00054 2.76018 R2 1.92302 -0.00000 0.00003 0.00001 0.00005 1.92307 R3 1.92130 0.00000 0.00007 0.00000 0.00007 1.92138 R4 2.88430 -0.00013 0.00022 -0.00002 0.00019 2.88449 R5 2.92454 -0.00006 -0.00048 -0.00000 -0.00048 2.92406 R6 2.09710 -0.00012 -0.00022 -0.00001 -0.00023 2.09687 R7 2.28971 0.00001 0.00004 -0.00003 0.00001 2.28972 R8 2.55781 0.00017 0.00005 -0.00000 0.00005 2.55786 R9 2.89358 -0.00005 0.00003 -0.00003 0.00000 2.89358 R10 2.07257 -0.00000 0.00006 0.00000 0.00006 2.07263 R11 2.06989 0.00001 -0.00004 -0.00001 -0.00004 2.06984 R12 3.47369 -0.00001 -0.00002 0.00001 -0.00001 3.47368 R13 2.07471 -0.00002 -0.00002 0.00001 -0.00002 2.07469 R14 2.06428 0.00011 0.00006 0.00001 0.00007 2.06434 R15 3.45101 0.00000 -0.00000 -0.00000 -0.00000 3.45101 R16 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R17 2.06834 -0.00000 0.00000 -0.00000 -0.00000 2.06834 R18 2.06859 -0.00000 0.00000 0.00000 0.00000 2.06859 R19 1.84480 0.00006 0.00008 0.00000 0.00008 1.84488 A1 1.91118 0.00007 -0.00025 -0.00000 -0.00025 1.91092 A2 1.92115 0.00001 -0.00032 0.00001 -0.00031 1.92083 A3 1.88983 -0.00003 -0.00043 -0.00004 -0.00048 1.88935 A4 1.87255 0.00013 -0.00080 0.00000 -0.00080 1.87175 A5 1.90911 0.00010 -0.00001 -0.00000 0.00000 1.90911 A6 1.98141 -0.00004 -0.00021 -0.00002 -0.00023 1.98118 A7 2.00122 -0.00033 0.00035 0.00002 0.00037 2.00159 A8 1.82026 0.00006 0.00034 -0.00001 0.00031 1.82057 A9 1.88063 0.00006 0.00036 0.00002 0.00036 1.88099 A10 2.17338 0.00009 -0.00059 0.00001 -0.00060 2.17278 A11 1.97749 -0.00028 0.00058 -0.00001 0.00055 1.97804 A12 2.13129 0.00019 0.00015 -0.00001 0.00012 2.13141 A13 2.00752 -0.00025 -0.00046 0.00003 -0.00043 2.00709 A14 1.85423 0.00006 0.00033 -0.00001 0.00031 1.85455 A15 1.90866 0.00010 -0.00008 -0.00001 -0.00010 1.90857 A16 1.90058 0.00013 -0.00004 -0.00000 -0.00004 1.90054 A17 1.93175 0.00002 0.00008 -0.00001 0.00007 1.93182 A18 1.85329 -0.00004 0.00023 0.00001 0.00024 1.85353 A19 1.91230 0.00002 0.00012 -0.00002 0.00010 1.91240 A20 1.92294 0.00001 0.00009 0.00001 0.00010 1.92304 A21 1.93718 -0.00003 -0.00013 0.00001 -0.00012 1.93705 A22 1.89904 0.00000 -0.00007 0.00002 -0.00005 1.89899 A23 1.90286 -0.00000 -0.00001 -0.00002 -0.00003 1.90283 A24 1.88891 -0.00001 -0.00000 0.00000 -0.00000 1.88891 A25 1.73650 0.00000 -0.00003 0.00001 -0.00002 1.73648 A26 1.86850 -0.00000 -0.00001 -0.00000 -0.00001 1.86849 A27 1.94187 0.00000 0.00005 -0.00001 0.00004 1.94191 A28 1.94428 0.00000 -0.00003 0.00001 -0.00003 1.94425 A29 1.89788 -0.00000 -0.00001 0.00000 -0.00000 1.89788 A30 1.89743 0.00000 0.00000 -0.00000 -0.00000 1.89743 A31 1.91237 0.00000 -0.00000 0.00000 0.00000 1.91238 A32 1.84853 0.00002 -0.00004 0.00001 -0.00002 1.84850 D1 -0.63347 -0.00012 -0.00537 0.00008 -0.00530 -0.63877 D2 -2.81415 0.00013 -0.00529 0.00006 -0.00524 -2.81939 D3 1.36804 0.00001 -0.00560 0.00005 -0.00555 1.36249 D4 -2.70912 -0.00013 -0.00449 0.00012 -0.00437 -2.71349 D5 1.39339 0.00012 -0.00441 0.00010 -0.00431 1.38908 D6 -0.70761 -0.00000 -0.00472 0.00010 -0.00462 -0.71223 D7 0.33064 -0.00001 0.01411 0.00000 0.01412 0.34476 D8 -2.85883 0.00011 0.01581 -0.00000 0.01582 -2.84301 D9 2.45462 -0.00000 0.01378 0.00001 0.01378 2.46839 D10 -0.73485 0.00012 0.01548 0.00001 0.01548 -0.71938 D11 -1.77617 -0.00006 0.01458 0.00003 0.01461 -1.76156 D12 1.31754 0.00006 0.01628 0.00003 0.01631 1.33386 D13 -2.78205 -0.00011 -0.00567 -0.00003 -0.00570 -2.78775 D14 -0.67816 -0.00005 -0.00576 -0.00002 -0.00578 -0.68394 D15 1.31517 -0.00002 -0.00536 -0.00003 -0.00539 1.30978 D16 1.39723 -0.00012 -0.00487 -0.00004 -0.00491 1.39232 D17 -2.78207 -0.00007 -0.00496 -0.00003 -0.00500 -2.78706 D18 -0.78874 -0.00004 -0.00457 -0.00004 -0.00461 -0.79334 D19 -0.62054 -0.00005 -0.00570 -0.00004 -0.00575 -0.62629 D20 1.48335 0.00000 -0.00579 -0.00004 -0.00583 1.47752 D21 -2.80651 0.00004 -0.00540 -0.00004 -0.00544 -2.81195 D22 -3.10269 -0.00011 -0.00197 0.00000 -0.00195 -3.10465 D23 -0.00767 0.00000 -0.00030 -0.00000 -0.00032 -0.00799 D24 3.04214 0.00003 0.00006 0.00003 0.00009 3.04223 D25 0.95338 0.00001 0.00001 0.00002 0.00003 0.95341 D26 -1.13861 0.00003 0.00004 -0.00000 0.00004 -1.13856 D27 0.96386 0.00002 -0.00003 0.00003 -0.00000 0.96386 D28 -1.12489 0.00000 -0.00008 0.00002 -0.00007 -1.12496 D29 3.06631 0.00002 -0.00005 -0.00000 -0.00005 3.06625 D30 -1.06714 -0.00002 -0.00034 0.00003 -0.00031 -1.06745 D31 3.12729 -0.00004 -0.00039 0.00001 -0.00037 3.12692 D32 1.03531 -0.00002 -0.00036 -0.00000 -0.00036 1.03495 D33 3.10683 -0.00001 0.00084 -0.00004 0.00080 3.10764 D34 -1.07300 0.00001 0.00098 -0.00002 0.00096 -1.07204 D35 0.98364 0.00001 0.00094 -0.00002 0.00091 0.98455 D36 -3.12980 -0.00000 -0.00041 -0.00008 -0.00049 -3.13029 D37 -1.05836 -0.00000 -0.00040 -0.00008 -0.00048 -1.05883 D38 1.08113 -0.00000 -0.00039 -0.00008 -0.00046 1.08066 Item Value Threshold Converged? Maximum Force 0.000326 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.027248 0.010000 NO RMS Displacement 0.005924 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460626 0.000000 3 C 2.405229 1.526407 0.000000 4 O 2.705513 2.427494 1.211668 0.000000 5 C 2.455189 1.547345 2.587814 3.652649 0.000000 6 C 3.819656 2.596421 3.344457 4.546828 1.531219 7 S 5.162987 4.200635 4.996513 6.166937 2.758511 8 C 6.571102 5.391384 5.989609 7.196418 4.189863 9 O 3.610024 2.408051 1.353560 2.245958 2.868712 10 H 1.017644 2.039797 2.423658 2.261126 3.325727 11 H 1.016748 2.045918 3.269003 3.618316 2.816835 12 H 2.158216 1.109618 2.097261 2.957177 2.161880 13 H 2.495980 2.132478 3.461285 4.401063 1.096790 14 H 2.822757 2.171927 2.733433 3.673058 1.095314 15 H 4.018082 2.815830 3.726688 4.895174 2.170243 16 H 4.283327 2.906214 3.132958 4.325975 2.176247 17 H 7.450781 6.349340 6.979186 8.179445 5.042864 18 H 6.777562 5.482434 5.801576 6.978538 4.412774 19 H 6.656342 5.469466 6.175255 7.381677 4.443942 20 H 4.265463 3.229543 1.873437 2.267150 3.800201 6 7 8 9 10 6 C 0.000000 7 S 1.838191 0.000000 8 C 2.796644 1.826194 0.000000 9 O 3.039602 4.616613 5.301671 0.000000 10 H 4.606367 6.072757 7.396413 3.764489 0.000000 11 H 4.066633 5.298231 6.698250 4.404917 1.648483 12 H 2.661389 4.393168 5.305201 2.744823 2.565560 13 H 2.152948 2.878742 4.471161 3.932018 3.497604 14 H 2.174671 2.959438 4.505574 2.912780 3.617882 15 H 1.097880 2.425962 2.958025 3.532697 4.759058 16 H 1.092403 2.425163 2.912042 2.405672 4.915239 17 H 3.764468 2.387718 1.093193 6.293874 8.319395 18 H 2.982905 2.445956 1.094516 4.903274 7.513782 19 H 2.996759 2.447831 1.094651 5.566530 7.455851 20 H 3.982275 5.487195 6.075880 0.976268 4.231163 11 12 13 14 15 11 H 0.000000 12 H 2.355387 0.000000 13 H 2.495459 2.612977 0.000000 14 H 3.392661 3.051059 1.752985 0.000000 15 H 4.057916 2.439758 2.519393 3.082084 0.000000 16 H 4.715394 2.977971 3.068432 2.521128 1.774522 17 H 7.545829 6.321392 5.205514 5.250657 3.968039 18 H 7.044288 5.418210 4.929395 4.620709 3.267398 19 H 6.663758 5.166566 4.644790 4.988569 2.740305 20 H 5.128225 3.561891 4.856351 3.712141 4.471158 16 17 18 19 20 16 H 0.000000 17 H 3.926444 0.000000 18 H 2.679664 1.778165 0.000000 19 H 3.218055 1.777987 1.788548 0.000000 20 H 3.248127 7.046915 5.557343 6.372392 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.316539 -1.734598 0.070581 2 6 0 -1.456142 -0.601218 0.400117 3 6 0 -2.199129 0.666281 -0.013810 4 8 0 -3.395403 0.732280 -0.194673 5 6 0 -0.076385 -0.790760 -0.274141 6 6 0 1.063382 0.023517 0.344338 7 16 0 2.653763 -0.439045 -0.452952 8 6 0 3.774351 0.705845 0.423686 9 8 0 -1.395700 1.751310 -0.110442 10 1 0 -3.288090 -1.483975 0.240509 11 1 0 -2.085358 -2.530638 0.659353 12 1 0 -1.286448 -0.476282 1.489542 13 1 0 0.162809 -1.857788 -0.189371 14 1 0 -0.164218 -0.581483 -1.345682 15 1 0 1.134410 -0.181121 1.420636 16 1 0 0.896277 1.094736 0.210508 17 1 0 4.778782 0.538850 0.025814 18 1 0 3.494611 1.748958 0.245846 19 1 0 3.785554 0.507630 1.500183 20 1 0 -1.980392 2.497302 -0.344389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8815620 0.5744237 0.5005900 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.0207303900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545152471 A.U. after 10 cycles Convg = 0.5799D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000082167 RMS 0.000021814 Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.21D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00111 0.00204 0.00292 0.00337 0.00402 Eigenvalues --- 0.00537 0.03417 0.03571 0.04200 0.04401 Eigenvalues --- 0.04708 0.04891 0.05416 0.05467 0.05678 Eigenvalues --- 0.07038 0.08642 0.09580 0.10138 0.11074 Eigenvalues --- 0.12623 0.13951 0.15866 0.15944 0.16024 Eigenvalues --- 0.16074 0.16174 0.16599 0.18159 0.19432 Eigenvalues --- 0.21848 0.22979 0.25047 0.25081 0.25614 Eigenvalues --- 0.26803 0.27415 0.27724 0.30849 0.33787 Eigenvalues --- 0.34303 0.34386 0.34554 0.34586 0.34728 Eigenvalues --- 0.34799 0.34812 0.35155 0.40522 0.43863 Eigenvalues --- 0.43946 0.46399 0.64883 1.026671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.042 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.59907 0.53235 0.40302 -0.29782 -0.42740 DIIS coeff's: 0.17687 0.02912 -0.02933 0.04137 -0.00081 DIIS coeff's: -0.03142 0.00496 Cosine: 0.685 > 0.500 Length: 2.273 GDIIS step was calculated using 12 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00413273 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76018 0.00005 0.00042 0.00003 0.00045 2.76063 R2 1.92307 0.00000 0.00003 0.00001 0.00004 1.92311 R3 1.92138 -0.00000 0.00006 -0.00000 0.00006 1.92143 R4 2.88449 -0.00003 0.00019 0.00001 0.00020 2.88469 R5 2.92406 -0.00002 -0.00038 -0.00002 -0.00040 2.92366 R6 2.09687 -0.00004 -0.00013 -0.00004 -0.00016 2.09671 R7 2.28972 0.00000 0.00001 0.00000 0.00001 2.28973 R8 2.55786 0.00008 0.00002 0.00001 0.00003 2.55789 R9 2.89358 -0.00001 0.00001 0.00001 0.00002 2.89361 R10 2.07263 -0.00000 0.00005 -0.00001 0.00004 2.07267 R11 2.06984 0.00000 -0.00004 0.00000 -0.00004 2.06981 R12 3.47368 -0.00000 -0.00001 0.00001 -0.00000 3.47368 R13 2.07469 -0.00000 -0.00001 -0.00000 -0.00001 2.07468 R14 2.06434 0.00003 0.00007 -0.00002 0.00006 2.06440 R15 3.45101 0.00000 0.00001 -0.00001 -0.00000 3.45100 R16 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R17 2.06834 -0.00000 0.00000 -0.00000 0.00000 2.06834 R18 2.06859 -0.00000 0.00000 -0.00000 0.00000 2.06859 R19 1.84488 0.00004 0.00012 -0.00000 0.00012 1.84500 A1 1.91092 0.00000 -0.00024 -0.00014 -0.00037 1.91055 A2 1.92083 0.00001 -0.00028 0.00004 -0.00023 1.92060 A3 1.88935 -0.00001 -0.00037 -0.00002 -0.00038 1.88897 A4 1.87175 0.00002 -0.00073 -0.00002 -0.00075 1.87100 A5 1.90911 0.00003 0.00012 -0.00004 0.00007 1.90919 A6 1.98118 -0.00001 -0.00021 -0.00003 -0.00024 1.98094 A7 2.00159 -0.00008 0.00036 0.00001 0.00036 2.00195 A8 1.82057 0.00002 0.00021 0.00005 0.00027 1.82084 A9 1.88099 0.00002 0.00025 0.00004 0.00029 1.88128 A10 2.17278 -0.00001 -0.00068 0.00000 -0.00067 2.17211 A11 1.97804 -0.00005 0.00056 0.00001 0.00057 1.97861 A12 2.13141 0.00006 0.00015 -0.00001 0.00015 2.13156 A13 2.00709 -0.00005 -0.00043 0.00009 -0.00035 2.00675 A14 1.85455 0.00001 0.00033 -0.00010 0.00023 1.85478 A15 1.90857 0.00002 -0.00003 0.00001 -0.00002 1.90855 A16 1.90054 0.00003 -0.00005 0.00002 -0.00003 1.90051 A17 1.93182 -0.00000 0.00006 -0.00004 0.00002 1.93183 A18 1.85353 -0.00001 0.00018 0.00002 0.00020 1.85373 A19 1.91240 0.00000 0.00006 -0.00001 0.00006 1.91245 A20 1.92304 0.00000 0.00012 -0.00004 0.00008 1.92312 A21 1.93705 -0.00000 -0.00008 0.00002 -0.00006 1.93700 A22 1.89899 0.00000 -0.00009 0.00003 -0.00006 1.89893 A23 1.90283 -0.00000 -0.00001 -0.00004 -0.00005 1.90278 A24 1.88891 -0.00000 -0.00000 0.00003 0.00003 1.88894 A25 1.73648 0.00001 0.00002 -0.00001 0.00001 1.73649 A26 1.86849 -0.00000 -0.00001 -0.00000 -0.00002 1.86848 A27 1.94191 0.00000 0.00004 -0.00001 0.00003 1.94194 A28 1.94425 0.00000 -0.00003 0.00001 -0.00002 1.94423 A29 1.89788 -0.00000 -0.00001 0.00001 0.00000 1.89788 A30 1.89743 -0.00000 0.00000 -0.00001 -0.00001 1.89742 A31 1.91238 0.00000 0.00001 0.00000 0.00001 1.91238 A32 1.84850 0.00002 0.00004 0.00002 0.00006 1.84856 D1 -0.63877 -0.00003 -0.00383 0.00042 -0.00341 -0.64218 D2 -2.81939 0.00004 -0.00387 0.00045 -0.00341 -2.82280 D3 1.36249 0.00000 -0.00413 0.00045 -0.00368 1.35882 D4 -2.71349 -0.00003 -0.00308 0.00050 -0.00257 -2.71606 D5 1.38908 0.00004 -0.00311 0.00053 -0.00258 1.38650 D6 -0.71223 0.00000 -0.00337 0.00053 -0.00284 -0.71507 D7 0.34476 -0.00001 0.01014 -0.00006 0.01008 0.35484 D8 -2.84301 0.00002 0.01134 0.00006 0.01140 -2.83161 D9 2.46839 -0.00001 0.00998 -0.00012 0.00986 2.47825 D10 -0.71938 0.00002 0.01117 0.00000 0.01118 -0.70820 D11 -1.76156 -0.00002 0.01062 -0.00004 0.01057 -1.75099 D12 1.33386 0.00001 0.01181 0.00008 0.01190 1.34575 D13 -2.78775 -0.00003 -0.00357 -0.00008 -0.00365 -2.79140 D14 -0.68394 -0.00002 -0.00366 -0.00007 -0.00374 -0.68768 D15 1.30978 -0.00001 -0.00330 -0.00009 -0.00339 1.30639 D16 1.39232 -0.00003 -0.00295 -0.00003 -0.00298 1.38934 D17 -2.78706 -0.00001 -0.00304 -0.00003 -0.00307 -2.79013 D18 -0.79334 -0.00000 -0.00268 -0.00005 -0.00272 -0.79607 D19 -0.62629 -0.00002 -0.00359 -0.00012 -0.00371 -0.63000 D20 1.47752 -0.00000 -0.00369 -0.00011 -0.00380 1.47372 D21 -2.81195 0.00001 -0.00332 -0.00013 -0.00345 -2.81540 D22 -3.10465 -0.00003 -0.00134 -0.00016 -0.00150 -3.10614 D23 -0.00799 -0.00000 -0.00019 -0.00004 -0.00024 -0.00822 D24 3.04223 0.00001 0.00019 -0.00014 0.00005 3.04228 D25 0.95341 0.00000 0.00018 -0.00015 0.00003 0.95344 D26 -1.13856 0.00000 0.00016 -0.00017 -0.00002 -1.13858 D27 0.96386 0.00001 0.00008 -0.00008 -0.00000 0.96386 D28 -1.12496 0.00000 0.00008 -0.00009 -0.00002 -1.12498 D29 3.06625 0.00000 0.00005 -0.00012 -0.00006 3.06619 D30 -1.06745 -0.00000 -0.00014 -0.00010 -0.00024 -1.06769 D31 3.12692 -0.00001 -0.00015 -0.00011 -0.00025 3.12666 D32 1.03495 -0.00001 -0.00017 -0.00013 -0.00030 1.03464 D33 3.10764 -0.00000 0.00066 -0.00022 0.00044 3.10807 D34 -1.07204 0.00000 0.00079 -0.00025 0.00053 -1.07151 D35 0.98455 0.00000 0.00073 -0.00022 0.00050 0.98505 D36 -3.13029 -0.00000 -0.00054 0.00033 -0.00020 -3.13050 D37 -1.05883 -0.00000 -0.00053 0.00033 -0.00019 -1.05903 D38 1.08066 0.00000 -0.00051 0.00034 -0.00018 1.08049 Item Value Threshold Converged? Maximum Force 0.000082 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.018760 0.010000 NO RMS Displacement 0.004130 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460864 0.000000 3 C 2.404841 1.526512 0.000000 4 O 2.705830 2.427175 1.211674 0.000000 5 C 2.455269 1.547133 2.588023 3.654898 0.000000 6 C 3.820227 2.595963 3.342678 4.545543 1.531230 7 S 5.163743 4.200325 4.995557 6.168063 2.758574 8 C 6.571902 5.390912 5.987559 7.194793 4.189918 9 O 3.608465 2.408606 1.353577 2.246072 2.865339 10 H 1.017667 2.039766 2.423852 2.261138 3.326062 11 H 1.016779 2.045993 3.269131 3.618111 2.815552 12 H 2.158195 1.109531 2.097498 2.953273 2.161849 13 H 2.497602 2.132485 3.462024 4.404135 1.096811 14 H 2.821125 2.171710 2.734703 3.678692 1.095294 15 H 4.019822 2.815405 3.724170 4.891278 2.170303 16 H 4.282932 2.905697 3.130432 4.323539 2.176239 17 H 7.451603 6.348904 6.977471 8.178778 5.042920 18 H 6.778000 5.482166 5.799470 6.976604 4.413058 19 H 6.657482 5.468719 6.172502 7.378051 4.443765 20 H 4.263950 3.230060 1.873536 2.267391 3.797886 6 7 8 9 10 6 C 0.000000 7 S 1.838190 0.000000 8 C 2.796652 1.826193 0.000000 9 O 3.036172 4.611346 5.297601 0.000000 10 H 4.606237 6.073279 7.396379 3.764646 0.000000 11 H 4.067370 5.298202 6.699304 4.405202 1.648300 12 H 2.662249 4.393438 5.305901 2.751226 2.563903 13 H 2.152952 2.878803 4.471069 3.929221 3.499055 14 H 2.174678 2.959649 4.505880 2.906849 3.617918 15 H 1.097872 2.425911 2.957687 3.531742 4.759100 16 H 1.092432 2.425143 2.912283 2.401598 4.914336 17 H 3.764468 2.387705 1.093193 6.289264 8.319573 18 H 2.983047 2.445980 1.094516 4.899294 7.513520 19 H 2.996655 2.447815 1.094652 5.563857 7.455560 20 H 3.979064 5.482515 6.071504 0.976332 4.231348 11 12 13 14 15 11 H 0.000000 12 H 2.355930 0.000000 13 H 2.494410 2.611546 0.000000 14 H 3.389139 3.051356 1.753120 0.000000 15 H 4.060760 2.440205 2.519457 3.082115 0.000000 16 H 4.715781 2.980028 3.068440 2.521002 1.774556 17 H 7.546540 6.321885 5.205400 5.251025 3.967701 18 H 7.045291 5.419760 4.929532 4.621237 3.267126 19 H 6.665706 5.166789 4.644425 4.988631 2.739830 20 H 5.128514 3.566976 4.854493 3.708204 4.469428 16 17 18 19 20 16 H 0.000000 17 H 3.926670 0.000000 18 H 2.680042 1.778165 0.000000 19 H 3.218285 1.777984 1.788554 0.000000 20 H 3.244053 7.042151 5.552811 6.368970 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.318417 -1.733526 0.066056 2 6 0 -1.456389 -0.602149 0.399252 3 6 0 -2.198085 0.667025 -0.012237 4 8 0 -3.395554 0.736055 -0.183867 5 6 0 -0.076596 -0.791886 -0.274387 6 6 0 1.062550 0.023110 0.344315 7 16 0 2.653577 -0.439191 -0.451834 8 6 0 3.773328 0.706016 0.425456 9 8 0 -1.391902 1.749017 -0.119633 10 1 0 -3.289361 -1.482622 0.239149 11 1 0 -2.087055 -2.532125 0.651334 12 1 0 -1.287663 -0.480412 1.489101 13 1 0 0.162972 -1.858800 -0.188958 14 1 0 -0.164098 -0.582992 -1.346010 15 1 0 1.133129 -0.180915 1.420751 16 1 0 0.895103 1.094218 0.209789 17 1 0 4.778094 0.539030 0.028428 18 1 0 3.493640 1.749070 0.247185 19 1 0 3.783686 0.508007 1.502000 20 1 0 -1.975958 2.496018 -0.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8831254 0.5746286 0.5007314 161 basis functions, 320 primitive gaussians, 161 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.0703251915 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -800.545152280 A.U. after 9 cycles Convg = 0.4835D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000075762 RMS 0.000017996 Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.59D-01 RLast= 2.96D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00102 0.00201 0.00291 0.00339 0.00406 Eigenvalues --- 0.00483 0.03277 0.03521 0.04195 0.04426 Eigenvalues --- 0.04713 0.04894 0.05422 0.05488 0.05695 Eigenvalues --- 0.07034 0.08639 0.09580 0.10139 0.11075 Eigenvalues --- 0.12629 0.13952 0.15856 0.15944 0.16023 Eigenvalues --- 0.16068 0.16163 0.16572 0.18162 0.19317 Eigenvalues --- 0.21881 0.22949 0.25042 0.25064 0.25610 Eigenvalues --- 0.26593 0.27470 0.27823 0.30506 0.33770 Eigenvalues --- 0.34297 0.34385 0.34536 0.34583 0.34727 Eigenvalues --- 0.34798 0.34809 0.35232 0.41245 0.43881 Eigenvalues --- 0.43944 0.46015 0.64844 1.023781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.18328 -0.43535 0.77892 -0.35014 -0.11233 DIIS coeff's: -0.13954 0.05813 0.03838 -0.04685 0.03368 DIIS coeff's: 0.00339 -0.02590 0.01432 Cosine: 0.532 > 0.500 Length: 0.633 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00178171 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76063 -0.00002 -0.00009 0.00006 -0.00004 2.76060 R2 1.92311 0.00000 -0.00001 0.00000 -0.00001 1.92310 R3 1.92143 -0.00000 -0.00002 -0.00001 -0.00002 1.92141 R4 2.88469 0.00002 -0.00002 -0.00003 -0.00004 2.88465 R5 2.92366 0.00002 0.00010 0.00003 0.00013 2.92379 R6 2.09671 0.00002 -0.00000 -0.00003 -0.00003 2.09668 R7 2.28973 0.00000 -0.00001 0.00001 -0.00001 2.28973 R8 2.55789 0.00000 0.00006 0.00002 0.00008 2.55797 R9 2.89361 0.00001 0.00001 -0.00002 -0.00001 2.89360 R10 2.07267 0.00000 -0.00001 0.00000 -0.00001 2.07267 R11 2.06981 -0.00000 0.00002 -0.00001 0.00002 2.06982 R12 3.47368 0.00001 0.00003 -0.00000 0.00002 3.47370 R13 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R14 2.06440 -0.00002 -0.00002 0.00000 -0.00002 2.06438 R15 3.45100 -0.00000 0.00000 -0.00000 -0.00000 3.45100 R16 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06584 R17 2.06834 0.00000 -0.00000 -0.00000 -0.00000 2.06834 R18 2.06859 0.00000 -0.00000 -0.00000 -0.00000 2.06859 R19 1.84500 -0.00001 0.00001 -0.00001 -0.00000 1.84499 A1 1.91055 -0.00002 0.00012 -0.00000 0.00013 1.91067 A2 1.92060 0.00000 0.00009 0.00001 0.00011 1.92071 A3 1.88897 0.00000 0.00013 -0.00003 0.00010 1.88908 A4 1.87100 -0.00002 0.00021 -0.00000 0.00021 1.87121 A5 1.90919 -0.00003 -0.00011 -0.00000 -0.00012 1.90907 A6 1.98094 0.00001 0.00010 -0.00004 0.00006 1.98100 A7 2.00195 0.00006 -0.00022 0.00001 -0.00022 2.00173 A8 1.82084 -0.00001 0.00008 0.00003 0.00012 1.82095 A9 1.88128 -0.00000 -0.00006 0.00001 -0.00004 1.88124 A10 2.17211 -0.00001 0.00016 0.00004 0.00020 2.17232 A11 1.97861 0.00005 -0.00016 -0.00002 -0.00017 1.97844 A12 2.13156 -0.00004 -0.00003 -0.00001 -0.00004 2.13152 A13 2.00675 0.00008 0.00020 0.00005 0.00025 2.00700 A14 1.85478 -0.00002 -0.00017 0.00000 -0.00017 1.85461 A15 1.90855 -0.00003 -0.00006 -0.00002 -0.00008 1.90846 A16 1.90051 -0.00003 -0.00000 -0.00000 -0.00000 1.90051 A17 1.93183 -0.00001 0.00007 -0.00003 0.00004 1.93187 A18 1.85373 0.00001 -0.00006 0.00000 -0.00006 1.85367 A19 1.91245 -0.00001 -0.00003 -0.00003 -0.00006 1.91240 A20 1.92312 0.00000 0.00000 0.00001 0.00001 1.92313 A21 1.93700 0.00001 0.00006 0.00000 0.00006 1.93706 A22 1.89893 0.00000 -0.00004 0.00006 0.00002 1.89895 A23 1.90278 0.00000 0.00005 -0.00004 0.00001 1.90279 A24 1.88894 -0.00000 -0.00004 0.00001 -0.00004 1.88890 A25 1.73649 0.00000 0.00001 -0.00000 0.00001 1.73650 A26 1.86848 0.00000 0.00001 -0.00000 0.00000 1.86848 A27 1.94194 -0.00000 0.00002 -0.00002 -0.00000 1.94194 A28 1.94423 0.00000 -0.00002 0.00003 0.00001 1.94423 A29 1.89788 -0.00000 0.00000 -0.00001 -0.00000 1.89787 A30 1.89742 -0.00000 0.00000 0.00000 0.00000 1.89742 A31 1.91238 -0.00000 -0.00001 0.00000 -0.00000 1.91238 A32 1.84856 -0.00000 -0.00001 -0.00001 -0.00002 1.84854 D1 -0.64218 0.00002 0.00171 0.00017 0.00188 -0.64030 D2 -2.82280 -0.00002 0.00192 0.00017 0.00208 -2.82072 D3 1.35882 -0.00000 0.00200 0.00018 0.00218 1.36100 D4 -2.71606 0.00003 0.00141 0.00020 0.00161 -2.71445 D5 1.38650 -0.00002 0.00162 0.00020 0.00182 1.38831 D6 -0.71507 0.00000 0.00170 0.00021 0.00191 -0.71316 D7 0.35484 0.00000 -0.00389 -0.00006 -0.00395 0.35089 D8 -2.83161 -0.00003 -0.00401 -0.00004 -0.00405 -2.83566 D9 2.47825 -0.00001 -0.00403 -0.00006 -0.00408 2.47417 D10 -0.70820 -0.00004 -0.00415 -0.00004 -0.00419 -0.71238 D11 -1.75099 0.00001 -0.00415 -0.00002 -0.00417 -1.75516 D12 1.34575 -0.00002 -0.00428 -0.00000 -0.00428 1.34147 D13 -2.79140 0.00002 -0.00038 0.00001 -0.00037 -2.79177 D14 -0.68768 0.00001 -0.00038 0.00004 -0.00034 -0.68802 D15 1.30639 0.00000 -0.00057 0.00003 -0.00054 1.30585 D16 1.38934 0.00002 -0.00042 0.00002 -0.00041 1.38893 D17 -2.79013 0.00001 -0.00042 0.00004 -0.00038 -2.79051 D18 -0.79607 0.00000 -0.00061 0.00004 -0.00058 -0.79664 D19 -0.63000 0.00001 -0.00037 -0.00003 -0.00040 -0.63040 D20 1.47372 -0.00000 -0.00037 -0.00000 -0.00037 1.47335 D21 -2.81540 -0.00001 -0.00056 -0.00001 -0.00057 -2.81597 D22 -3.10614 0.00003 -0.00000 -0.00005 -0.00005 -3.10619 D23 -0.00822 -0.00001 -0.00011 -0.00003 -0.00015 -0.00837 D24 3.04228 -0.00001 -0.00060 0.00010 -0.00050 3.04178 D25 0.95344 -0.00000 -0.00053 0.00004 -0.00049 0.95295 D26 -1.13858 -0.00001 -0.00051 0.00003 -0.00049 -1.13907 D27 0.96386 -0.00001 -0.00051 0.00007 -0.00044 0.96342 D28 -1.12498 -0.00000 -0.00044 0.00001 -0.00043 -1.12541 D29 3.06619 -0.00001 -0.00043 -0.00000 -0.00043 3.06576 D30 -1.06769 0.00001 -0.00047 0.00009 -0.00039 -1.06807 D31 3.12666 0.00001 -0.00040 0.00003 -0.00038 3.12629 D32 1.03464 0.00000 -0.00039 0.00001 -0.00038 1.03427 D33 3.10807 0.00000 -0.00004 -0.00002 -0.00006 3.10802 D34 -1.07151 -0.00000 -0.00007 0.00001 -0.00007 -1.07157 D35 0.98505 -0.00000 -0.00012 0.00002 -0.00010 0.98496 D36 -3.13050 0.00000 -0.00010 -0.00006 -0.00016 -3.13066 D37 -1.05903 -0.00000 -0.00008 -0.00008 -0.00016 -1.05919 D38 1.08049 -0.00000 -0.00009 -0.00008 -0.00016 1.08032 Item Value Threshold Converged? Maximum Force 0.000076 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.005861 0.010000 YES RMS Displacement 0.001782 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4609 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0177 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0168 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5265 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5471 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2117 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3536 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5312 -DE/DX = 0.0 ! ! R10 R(5,13) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0953 -DE/DX = 0.0 ! ! R12 R(6,7) 1.8382 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0979 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0924 -DE/DX = 0.0 ! ! R15 R(7,8) 1.8262 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0932 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0945 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0947 -DE/DX = 0.0 ! ! R19 R(9,20) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.4663 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.0425 -DE/DX = 0.0 ! ! A3 A(10,1,11) 108.2302 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2003 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.3884 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.4996 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.7031 -DE/DX = 0.0001 ! ! A8 A(3,2,12) 104.3263 -DE/DX = 0.0 ! ! A9 A(5,2,12) 107.7895 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.4529 -DE/DX = 0.0 ! ! A11 A(2,3,9) 113.3661 -DE/DX = 0.0001 ! ! A12 A(4,3,9) 122.1294 -DE/DX = 0.0 ! ! A13 A(2,5,6) 114.9781 -DE/DX = 0.0001 ! ! A14 A(2,5,13) 106.2709 -DE/DX = 0.0 ! ! A15 A(2,5,14) 109.3516 -DE/DX = 0.0 ! ! A16 A(6,5,13) 108.8914 -DE/DX = 0.0 ! ! A17 A(6,5,14) 110.686 -DE/DX = 0.0 ! ! A18 A(13,5,14) 106.211 -DE/DX = 0.0 ! ! A19 A(5,6,7) 109.5755 -DE/DX = 0.0 ! ! A20 A(5,6,15) 110.1867 -DE/DX = 0.0 ! ! A21 A(5,6,16) 110.9819 -DE/DX = 0.0 ! ! A22 A(7,6,15) 108.8008 -DE/DX = 0.0 ! ! A23 A(7,6,16) 109.0215 -DE/DX = 0.0 ! ! A24 A(15,6,16) 108.2282 -DE/DX = 0.0 ! ! A25 A(6,7,8) 99.4935 -DE/DX = 0.0 ! ! A26 A(7,8,17) 107.0558 -DE/DX = 0.0 ! ! A27 A(7,8,18) 111.2652 -DE/DX = 0.0 ! ! A28 A(7,8,19) 111.3961 -DE/DX = 0.0 ! ! A29 A(17,8,18) 108.7404 -DE/DX = 0.0 ! ! A30 A(17,8,19) 108.7142 -DE/DX = 0.0 ! ! A31 A(18,8,19) 109.5715 -DE/DX = 0.0 ! ! A32 A(3,9,20) 105.9146 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -36.794 -DE/DX = 0.0 ! ! D2 D(10,1,2,5) -161.7344 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) 77.8545 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -155.619 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 79.4406 -DE/DX = 0.0 ! ! D6 D(11,1,2,12) -40.9705 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 20.3306 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -162.2394 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 141.9933 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -40.5767 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -100.3242 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 77.1059 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -159.9353 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -39.4012 -DE/DX = 0.0 ! ! D15 D(1,2,5,14) 74.8504 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 79.6031 -DE/DX = 0.0 ! ! D17 D(3,2,5,13) -159.8629 -DE/DX = 0.0 ! ! D18 D(3,2,5,14) -45.6112 -DE/DX = 0.0 ! ! D19 D(12,2,5,6) -36.0963 -DE/DX = 0.0 ! ! D20 D(12,2,5,13) 84.4378 -DE/DX = 0.0 ! ! D21 D(12,2,5,14) -161.3106 -DE/DX = 0.0 ! ! D22 D(2,3,9,20) -177.9689 -DE/DX = 0.0 ! ! D23 D(4,3,9,20) -0.4712 -DE/DX = 0.0 ! ! D24 D(2,5,6,7) 174.3096 -DE/DX = 0.0 ! ! D25 D(2,5,6,15) 54.6282 -DE/DX = 0.0 ! ! D26 D(2,5,6,16) -65.2357 -DE/DX = 0.0 ! ! D27 D(13,5,6,7) 55.225 -DE/DX = 0.0 ! ! D28 D(13,5,6,15) -64.4565 -DE/DX = 0.0 ! ! D29 D(13,5,6,16) 175.6796 -DE/DX = 0.0 ! ! D30 D(14,5,6,7) -61.1739 -DE/DX = 0.0 ! ! D31 D(14,5,6,15) 179.1446 -DE/DX = 0.0 ! ! D32 D(14,5,6,16) 59.2807 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 178.0795 -DE/DX = 0.0 ! ! D34 D(15,6,7,8) -61.3928 -DE/DX = 0.0 ! ! D35 D(16,6,7,8) 56.4394 -DE/DX = 0.0 ! ! D36 D(6,7,8,17) -179.3643 -DE/DX = 0.0 ! ! D37 D(6,7,8,18) -60.6779 -DE/DX = 0.0 ! ! D38 D(6,7,8,19) 61.9074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460864 0.000000 3 C 2.404841 1.526512 0.000000 4 O 2.705830 2.427175 1.211674 0.000000 5 C 2.455269 1.547133 2.588023 3.654898 0.000000 6 C 3.820227 2.595963 3.342678 4.545543 1.531230 7 S 5.163743 4.200325 4.995557 6.168063 2.758574 8 C 6.571902 5.390912 5.987559 7.194793 4.189918 9 O 3.608465 2.408606 1.353577 2.246072 2.865339 10 H 1.017667 2.039766 2.423852 2.261138 3.326062 11 H 1.016779 2.045993 3.269131 3.618111 2.815552 12 H 2.158195 1.109531 2.097498 2.953273 2.161849 13 H 2.497602 2.132485 3.462024 4.404135 1.096811 14 H 2.821125 2.171710 2.734703 3.678692 1.095294 15 H 4.019822 2.815405 3.724170 4.891278 2.170303 16 H 4.282932 2.905697 3.130432 4.323539 2.176239 17 H 7.451603 6.348904 6.977471 8.178778 5.042920 18 H 6.778000 5.482166 5.799470 6.976604 4.413058 19 H 6.657482 5.468719 6.172502 7.378051 4.443765 20 H 4.263950 3.230060 1.873536 2.267391 3.797886 6 7 8 9 10 6 C 0.000000 7 S 1.838190 0.000000 8 C 2.796652 1.826193 0.000000 9 O 3.036172 4.611346 5.297601 0.000000 10 H 4.606237 6.073279 7.396379 3.764646 0.000000 11 H 4.067370 5.298202 6.699304 4.405202 1.648300 12 H 2.662249 4.393438 5.305901 2.751226 2.563903 13 H 2.152952 2.878803 4.471069 3.929221 3.499055 14 H 2.174678 2.959649 4.505880 2.906849 3.617918 15 H 1.097872 2.425911 2.957687 3.531742 4.759100 16 H 1.092432 2.425143 2.912283 2.401598 4.914336 17 H 3.764468 2.387705 1.093193 6.289264 8.319573 18 H 2.983047 2.445980 1.094516 4.899294 7.513520 19 H 2.996655 2.447815 1.094652 5.563857 7.455560 20 H 3.979064 5.482515 6.071504 0.976332 4.231348 11 12 13 14 15 11 H 0.000000 12 H 2.355930 0.000000 13 H 2.494410 2.611546 0.000000 14 H 3.389139 3.051356 1.753120 0.000000 15 H 4.060760 2.440205 2.519457 3.082115 0.000000 16 H 4.715781 2.980028 3.068440 2.521002 1.774556 17 H 7.546540 6.321885 5.205400 5.251025 3.967701 18 H 7.045291 5.419760 4.929532 4.621237 3.267126 19 H 6.665706 5.166789 4.644425 4.988631 2.739830 20 H 5.128514 3.566976 4.854493 3.708204 4.469428 16 17 18 19 20 16 H 0.000000 17 H 3.926670 0.000000 18 H 2.680042 1.778165 0.000000 19 H 3.218285 1.777984 1.788554 0.000000 20 H 3.244053 7.042151 5.552811 6.368970 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.318417 -1.733526 0.066056 2 6 0 -1.456389 -0.602149 0.399252 3 6 0 -2.198085 0.667025 -0.012237 4 8 0 -3.395554 0.736055 -0.183867 5 6 0 -0.076596 -0.791886 -0.274387 6 6 0 1.062550 0.023110 0.344315 7 16 0 2.653577 -0.439191 -0.451834 8 6 0 3.773328 0.706016 0.425456 9 8 0 -1.391902 1.749017 -0.119633 10 1 0 -3.289361 -1.482622 0.239149 11 1 0 -2.087055 -2.532125 0.651334 12 1 0 -1.287663 -0.480412 1.489101 13 1 0 0.162972 -1.858800 -0.188958 14 1 0 -0.164098 -0.582992 -1.346010 15 1 0 1.133129 -0.180915 1.420751 16 1 0 0.895103 1.094218 0.209789 17 1 0 4.778094 0.539030 0.028428 18 1 0 3.493640 1.749070 0.247185 19 1 0 3.783686 0.508007 1.502000 20 1 0 -1.975958 2.496018 -0.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8831254 0.5746286 0.5007314 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.86498 -19.20919 -19.15051 -14.31718 -10.32956 Alpha occ. eigenvalues -- -10.23987 -10.21076 -10.20852 -10.19502 -7.92603 Alpha occ. eigenvalues -- -5.89133 -5.88765 -5.88035 -1.11761 -1.02623 Alpha occ. eigenvalues -- -0.89510 -0.80648 -0.75794 -0.70624 -0.64745 Alpha occ. eigenvalues -- -0.59601 -0.58366 -0.52603 -0.49595 -0.48263 Alpha occ. eigenvalues -- -0.45691 -0.44217 -0.43900 -0.42609 -0.42122 Alpha occ. eigenvalues -- -0.41221 -0.39795 -0.37034 -0.35286 -0.34484 Alpha occ. eigenvalues -- -0.32844 -0.30605 -0.28660 -0.24153 -0.21606 Alpha virt. eigenvalues -- -0.00104 0.03974 0.06503 0.08338 0.09123 Alpha virt. eigenvalues -- 0.10230 0.12765 0.13373 0.14362 0.15518 Alpha virt. eigenvalues -- 0.15987 0.17191 0.17823 0.19011 0.21639 Alpha virt. eigenvalues -- 0.23634 0.25276 0.28056 0.31859 0.36357 Alpha virt. eigenvalues -- 0.38296 0.40014 0.40765 0.43310 0.46986 Alpha virt. eigenvalues -- 0.51089 0.52134 0.54375 0.56466 0.58678 Alpha virt. eigenvalues -- 0.59696 0.60780 0.64517 0.65335 0.67034 Alpha virt. eigenvalues -- 0.69148 0.71947 0.74184 0.77016 0.77245 Alpha virt. eigenvalues -- 0.78089 0.83105 0.83208 0.84078 0.86069 Alpha virt. eigenvalues -- 0.86914 0.87910 0.88749 0.89199 0.89942 Alpha virt. eigenvalues -- 0.90651 0.91456 0.93061 0.93596 0.94302 Alpha virt. eigenvalues -- 0.94980 0.97081 1.00815 1.01735 1.03828 Alpha virt. eigenvalues -- 1.06174 1.08326 1.12085 1.15693 1.18546 Alpha virt. eigenvalues -- 1.28305 1.30084 1.32252 1.37391 1.43531 Alpha virt. eigenvalues -- 1.44850 1.48398 1.57210 1.62054 1.64661 Alpha virt. eigenvalues -- 1.66465 1.69999 1.72067 1.73172 1.77637 Alpha virt. eigenvalues -- 1.81027 1.81574 1.82718 1.87581 1.89208 Alpha virt. eigenvalues -- 1.93869 1.95698 1.97985 1.98924 2.03537 Alpha virt. eigenvalues -- 2.06233 2.11173 2.13483 2.21001 2.22598 Alpha virt. eigenvalues -- 2.22809 2.24373 2.31641 2.32939 2.34870 Alpha virt. eigenvalues -- 2.37951 2.40018 2.46991 2.51256 2.61010 Alpha virt. eigenvalues -- 2.63473 2.69545 2.70383 2.78380 2.88313 Alpha virt. eigenvalues -- 2.97746 3.10082 3.77716 3.87103 3.92702 Alpha virt. eigenvalues -- 4.09908 4.19849 4.21282 4.29086 4.45786 Alpha virt. eigenvalues -- 4.59632 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.726774 2 C -0.057662 3 C 0.593928 4 O -0.465257 5 C -0.258184 6 C -0.415889 7 S 0.085840 8 C -0.583315 9 O -0.564186 10 H 0.322745 11 H 0.300026 12 H 0.146324 13 H 0.160101 14 H 0.170337 15 H 0.155726 16 H 0.190620 17 H 0.183035 18 H 0.175200 19 H 0.173650 20 H 0.413736 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104004 2 C 0.088662 3 C 0.593928 4 O -0.465257 5 C 0.072254 6 C -0.069543 7 S 0.085840 8 C -0.051430 9 O -0.150450 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2167.4980 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5696 Y= 1.5702 Z= 2.5619 Tot= 3.0584 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H11N1O2S1\MILO\21-Dec-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_methionine_3373\\0,1\N,1.816866 1183,-2.1308084106,-0.7370121164\C,1.3694360876,-0.783649863,-0.391910 578\C,2.0753083414,-0.3915612672,0.9035625854\O,3.089108199,-0.9112735 167,1.3161931127\C,-0.1757938319,-0.7584744684,-0.3194559516\C,-0.8065 099763,0.6310204179,-0.4466034273\S,-2.6367051714,0.4729430862,-0.5124 699523\C,-3.0887577084,2.2401928079,-0.5988222804\O,1.4883166775,0.648 094053,1.5413145629\H,2.799808654,-2.2342160261,-0.4945725536\H,1.7179 55508,-2.2853461072,-1.7370989935\H,1.6871744484,-0.0112511005,-1.1223 231677\H,-0.5324001673,-1.3871778741,-1.1444161079\H,-0.5039243605,-1. 2493778372,0.6030475001\H,-0.4604251056,1.1214985091,-1.3658312427\H,- 0.5340465638,1.2633750439,0.4015118453\H,-4.1802758048,2.29069258,-0.6 321080915\H,-2.7383879523,2.7831855565,0.284561\H,-2.6876683067,2.7113 28485,-1.5018288239\H,2.0399130783,0.8261282116,2.3269791946\\Version= IA64L-G03RevC.02\State=1-A\HF=-800.5451523\RMSD=4.835e-09\RMSF=1.489e- 05\Dipole=0.3167449,1.1065651,-0.3507182\PG=C01 [X(C5H11N1O2S1)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 13 minutes 16.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:33:40 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32347.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2926. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------- L_methionine_3373 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.8168661183,-2.1308084106,-0.7370121164 C,0,1.3694360876,-0.783649863,-0.391910578 C,0,2.0753083414,-0.3915612672,0.9035625854 O,0,3.089108199,-0.9112735167,1.3161931127 C,0,-0.1757938319,-0.7584744684,-0.3194559516 C,0,-0.8065099763,0.6310204179,-0.4466034273 S,0,-2.6367051714,0.4729430862,-0.5124699523 C,0,-3.0887577084,2.2401928079,-0.5988222804 O,0,1.4883166775,0.648094053,1.5413145629 H,0,2.799808654,-2.2342160261,-0.4945725536 H,0,1.717955508,-2.2853461072,-1.7370989935 H,0,1.6871744484,-0.0112511005,-1.1223231677 H,0,-0.5324001673,-1.3871778741,-1.1444161079 H,0,-0.5039243605,-1.2493778372,0.6030475001 H,0,-0.4604251056,1.1214985091,-1.3658312427 H,0,-0.5340465638,1.2633750439,0.4015118453 H,0,-4.1802758048,2.29069258,-0.6321080915 H,0,-2.7383879523,2.7831855565,0.284561 H,0,-2.6876683067,2.711328485,-1.5018288239 H,0,2.0399130783,0.8261282116,2.3269791946 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460864 0.000000 3 C 2.404841 1.526512 0.000000 4 O 2.705830 2.427175 1.211674 0.000000 5 C 2.455269 1.547133 2.588023 3.654898 0.000000 6 C 3.820227 2.595963 3.342678 4.545543 1.531230 7 S 5.163743 4.200325 4.995557 6.168063 2.758574 8 C 6.571902 5.390912 5.987559 7.194793 4.189918 9 O 3.608465 2.408606 1.353577 2.246072 2.865339 10 H 1.017667 2.039766 2.423852 2.261138 3.326062 11 H 1.016779 2.045993 3.269131 3.618111 2.815552 12 H 2.158195 1.109531 2.097498 2.953273 2.161849 13 H 2.497602 2.132485 3.462024 4.404135 1.096811 14 H 2.821125 2.171710 2.734703 3.678692 1.095294 15 H 4.019822 2.815405 3.724170 4.891278 2.170303 16 H 4.282932 2.905697 3.130432 4.323539 2.176239 17 H 7.451603 6.348904 6.977471 8.178778 5.042920 18 H 6.778000 5.482166 5.799470 6.976604 4.413058 19 H 6.657482 5.468719 6.172502 7.378051 4.443765 20 H 4.263950 3.230060 1.873536 2.267391 3.797886 6 7 8 9 10 6 C 0.000000 7 S 1.838190 0.000000 8 C 2.796652 1.826193 0.000000 9 O 3.036172 4.611346 5.297601 0.000000 10 H 4.606237 6.073279 7.396379 3.764646 0.000000 11 H 4.067370 5.298202 6.699304 4.405202 1.648300 12 H 2.662249 4.393438 5.305901 2.751226 2.563903 13 H 2.152952 2.878803 4.471069 3.929221 3.499055 14 H 2.174678 2.959649 4.505880 2.906849 3.617918 15 H 1.097872 2.425911 2.957687 3.531742 4.759100 16 H 1.092432 2.425143 2.912283 2.401598 4.914336 17 H 3.764468 2.387705 1.093193 6.289264 8.319573 18 H 2.983047 2.445980 1.094516 4.899294 7.513520 19 H 2.996655 2.447815 1.094652 5.563857 7.455560 20 H 3.979064 5.482515 6.071504 0.976332 4.231348 11 12 13 14 15 11 H 0.000000 12 H 2.355930 0.000000 13 H 2.494410 2.611546 0.000000 14 H 3.389139 3.051356 1.753120 0.000000 15 H 4.060760 2.440205 2.519457 3.082115 0.000000 16 H 4.715781 2.980028 3.068440 2.521002 1.774556 17 H 7.546540 6.321885 5.205400 5.251025 3.967701 18 H 7.045291 5.419760 4.929532 4.621237 3.267126 19 H 6.665706 5.166789 4.644425 4.988631 2.739830 20 H 5.128514 3.566976 4.854493 3.708204 4.469428 16 17 18 19 20 16 H 0.000000 17 H 3.926670 0.000000 18 H 2.680042 1.778165 0.000000 19 H 3.218285 1.777984 1.788554 0.000000 20 H 3.244053 7.042151 5.552811 6.368970 0.000000 Framework group C1[X(C5H11NO2S)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.318417 -1.733526 0.066056 2 6 0 -1.456389 -0.602149 0.399252 3 6 0 -2.198085 0.667025 -0.012237 4 8 0 -3.395554 0.736055 -0.183867 5 6 0 -0.076596 -0.791886 -0.274387 6 6 0 1.062550 0.023110 0.344315 7 16 0 2.653577 -0.439191 -0.451834 8 6 0 3.773328 0.706016 0.425456 9 8 0 -1.391902 1.749017 -0.119633 10 1 0 -3.289361 -1.482622 0.239149 11 1 0 -2.087055 -2.532125 0.651334 12 1 0 -1.287663 -0.480412 1.489101 13 1 0 0.162972 -1.858800 -0.188958 14 1 0 -0.164098 -0.582992 -1.346010 15 1 0 1.133129 -0.180915 1.420751 16 1 0 0.895103 1.094218 0.209789 17 1 0 4.778094 0.539030 0.028428 18 1 0 3.493640 1.749070 0.247185 19 1 0 3.783686 0.508007 1.502000 20 1 0 -1.975958 2.496018 -0.352211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8831254 0.5746286 0.5007314 146 basis functions, 219 primitive gaussians, 146 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 536.0703251915 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -795.932401646 A.U. after 12 cycles Convg = 0.2539D-08 -V/T = 2.0094 S**2 = 0.0000 NROrb= 146 NOA= 40 NOB= 40 NVA= 106 NVB= 106 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 243.4075 Anisotropy = 37.5928 XX= 262.2193 YX= -16.6841 ZX= 7.1231 XY= 6.7619 YY= 264.3223 ZY= -4.5142 XZ= 11.3350 YZ= 12.6221 ZZ= 203.6810 Eigenvalues: 201.8955 259.8577 268.4694 2 C Isotropic = 154.1237 Anisotropy = 20.8191 XX= 155.4771 YX= 9.8162 ZX= -5.7701 XY= 9.9313 YY= 160.2076 ZY= 6.0459 XZ= -7.1845 YZ= 3.2240 ZZ= 146.6863 Eigenvalues: 139.2133 155.1546 168.0031 3 C Isotropic = 48.4720 Anisotropy = 86.1537 XX= 76.8111 YX= -37.4176 ZX= 2.8202 XY= -15.0900 YY= -31.8873 ZY= 26.9139 XZ= -4.1606 YZ= 21.5231 ZZ= 100.4922 Eigenvalues: -41.7724 81.2806 105.9078 4 O Isotropic = -53.2059 Anisotropy = 546.4705 XX= -257.9926 YX= -48.5250 ZX= -67.1404 XY= -51.1552 YY= -181.3331 ZY= 99.3712 XZ= -87.0290 YZ= 89.4087 ZZ= 279.7078 Eigenvalues: -284.2000 -186.5255 311.1077 5 C Isotropic = 174.1448 Anisotropy = 37.9302 XX= 196.0860 YX= 8.4267 ZX= -7.2857 XY= 10.4096 YY= 169.8791 ZY= 10.8330 XZ= -6.7188 YZ= 10.0369 ZZ= 156.4694 Eigenvalues: 148.3458 174.6571 199.4316 6 C Isotropic = 173.8689 Anisotropy = 35.8916 XX= 196.9175 YX= 5.0070 ZX= -3.4878 XY= 4.5139 YY= 160.6053 ZY= 13.1831 XZ= -5.3871 YZ= 12.1413 ZZ= 164.0839 Eigenvalues: 148.6863 175.1237 197.7966 7 S Isotropic = 611.0217 Anisotropy = 307.9535 XX= 804.4537 YX= 73.9687 ZX= 4.9646 XY= 42.1706 YY= 524.7282 ZY= 25.1719 XZ= -31.5916 YZ= 10.4801 ZZ= 503.8833 Eigenvalues: 487.7339 529.0072 816.3241 8 C Isotropic = 188.0783 Anisotropy = 27.6323 XX= 195.0865 YX= 8.6372 ZX= 4.3043 XY= 11.7884 YY= 187.0447 ZY= 9.1104 XZ= 7.5838 YZ= 9.8997 ZZ= 182.1037 Eigenvalues: 174.5775 183.1576 206.4998 9 O Isotropic = 165.8851 Anisotropy = 163.9965 XX= 96.7936 YX= 164.8634 ZX= -49.2534 XY= 50.6670 YY= 207.7687 ZY= 5.1337 XZ= -25.4369 YZ= 13.5026 ZZ= 193.0929 Eigenvalues: 23.1063 199.3328 275.2160 10 H Isotropic = 30.6392 Anisotropy = 16.4369 XX= 41.4504 YX= -1.5566 ZX= -1.0285 XY= -0.1491 YY= 28.7768 ZY= -0.6776 XZ= -1.8227 YZ= -2.0809 ZZ= 21.6905 Eigenvalues: 21.3107 29.0098 41.5972 11 H Isotropic = 32.1057 Anisotropy = 14.7816 XX= 30.2727 YX= 0.8054 ZX= 2.0467 XY= -0.3815 YY= 39.2435 ZY= -6.9402 XZ= 1.0393 YZ= -5.8548 ZZ= 26.8010 Eigenvalues: 23.7513 30.6058 41.9601 12 H Isotropic = 28.7015 Anisotropy = 5.8511 XX= 28.0192 YX= 2.5214 ZX= -0.0206 XY= 2.2333 YY= 25.8213 ZY= 1.6755 XZ= 0.8953 YZ= 0.4358 ZZ= 32.2640 Eigenvalues: 24.2467 29.2555 32.6022 13 H Isotropic = 30.5043 Anisotropy = 7.0741 XX= 32.8715 YX= 0.3554 ZX= -0.5954 XY= 0.1594 YY= 35.1512 ZY= -0.1414 XZ= -0.4584 YZ= 1.6379 ZZ= 23.4903 Eigenvalues: 23.4114 32.8812 35.2204 14 H Isotropic = 29.8027 Anisotropy = 5.7612 XX= 30.4976 YX= 0.0845 ZX= 0.1660 XY= 0.5357 YY= 25.2739 ZY= 0.4276 XZ= -0.0109 YZ= -0.0363 ZZ= 33.6367 Eigenvalues: 25.2512 30.5134 33.6436 15 H Isotropic = 29.8612 Anisotropy = 6.9924 XX= 31.1567 YX= 0.4542 ZX= -0.8068 XY= 0.5735 YY= 24.0450 ZY= 0.4973 XZ= -0.5383 YZ= -0.8086 ZZ= 34.3821 Eigenvalues: 24.0069 31.0539 34.5228 16 H Isotropic = 29.0214 Anisotropy = 9.4620 XX= 32.2130 YX= -2.4883 ZX= -0.2466 XY= -2.4302 YY= 33.3531 ZY= -0.2907 XZ= -0.3987 YZ= 1.1864 ZZ= 21.4981 Eigenvalues: 21.4761 30.2587 35.3295 17 H Isotropic = 30.3570 Anisotropy = 13.7973 XX= 39.1895 YX= 1.3607 ZX= -1.8608 XY= 1.3662 YY= 25.9265 ZY= 0.5469 XZ= -1.7800 YZ= 0.5692 ZZ= 25.9551 Eigenvalues: 25.0240 26.4919 39.5552 18 H Isotropic = 30.0848 Anisotropy = 11.0504 XX= 27.8836 YX= 1.8951 ZX= 1.1436 XY= 1.4575 YY= 37.1437 ZY= -0.1989 XZ= 1.3621 YZ= 0.5931 ZZ= 25.2272 Eigenvalues: 24.7134 28.0894 37.4518 19 H Isotropic = 30.0952 Anisotropy = 11.0915 XX= 28.3386 YX= 1.5940 ZX= 3.8250 XY= 1.9460 YY= 26.0962 ZY= 0.9258 XZ= 3.5608 YZ= 0.2070 ZZ= 35.8508 Eigenvalues: 24.9193 27.8768 37.4895 20 H Isotropic = 26.5592 Anisotropy = 13.5902 XX= 21.3491 YX= -2.1290 ZX= -0.1367 XY= -5.2811 YY= 34.1050 ZY= -2.6130 XZ= 0.6456 YZ= -2.2717 ZZ= 24.2236 Eigenvalues: 20.3078 23.7505 35.6193 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.51537 -19.17646 -19.12209 -14.29376 -10.31921 Alpha occ. eigenvalues -- -10.22844 -10.19943 -10.19790 -10.18343 -7.97308 Alpha occ. eigenvalues -- -5.90680 -5.90265 -5.89479 -1.15951 -1.06692 Alpha occ. eigenvalues -- -0.92343 -0.83145 -0.78108 -0.72843 -0.66571 Alpha occ. eigenvalues -- -0.61154 -0.59786 -0.54255 -0.50137 -0.49768 Alpha occ. eigenvalues -- -0.46648 -0.45603 -0.44661 -0.43649 -0.43158 Alpha occ. eigenvalues -- -0.42535 -0.40271 -0.37965 -0.35797 -0.35551 Alpha occ. eigenvalues -- -0.33046 -0.31520 -0.29241 -0.23516 -0.22288 Alpha virt. eigenvalues -- 0.01313 0.05376 0.09822 0.10977 0.12614 Alpha virt. eigenvalues -- 0.13934 0.16063 0.16453 0.17725 0.18861 Alpha virt. eigenvalues -- 0.19314 0.20248 0.21481 0.22248 0.24350 Alpha virt. eigenvalues -- 0.26446 0.28507 0.31792 0.35966 0.43639 Alpha virt. eigenvalues -- 0.51153 0.55157 0.56428 0.56906 0.60731 Alpha virt. eigenvalues -- 0.64263 0.67412 0.68683 0.71381 0.74260 Alpha virt. eigenvalues -- 0.75261 0.77168 0.79877 0.80946 0.83954 Alpha virt. eigenvalues -- 0.87849 0.92293 0.93244 0.94030 0.96117 Alpha virt. eigenvalues -- 0.97481 0.98516 1.00191 1.02155 1.02474 Alpha virt. eigenvalues -- 1.05790 1.05875 1.07624 1.09281 1.11186 Alpha virt. eigenvalues -- 1.11746 1.13838 1.15907 1.17541 1.23428 Alpha virt. eigenvalues -- 1.26099 1.32386 1.35988 1.44286 1.45600 Alpha virt. eigenvalues -- 1.55707 1.59261 1.62417 1.68961 1.74130 Alpha virt. eigenvalues -- 1.79374 1.84792 1.95840 1.96591 1.98892 Alpha virt. eigenvalues -- 2.00026 2.00654 2.03827 2.04024 2.05335 Alpha virt. eigenvalues -- 2.13075 2.16825 2.21046 2.22136 2.26373 Alpha virt. eigenvalues -- 2.27935 2.28649 2.30553 2.32287 2.39308 Alpha virt. eigenvalues -- 2.42463 2.43664 2.47381 2.51497 2.57719 Alpha virt. eigenvalues -- 2.58242 2.60800 2.62895 2.65813 2.67800 Alpha virt. eigenvalues -- 2.71348 2.72623 2.76774 2.85657 2.88244 Alpha virt. eigenvalues -- 2.94955 3.01486 3.03253 3.16084 3.42133 Alpha virt. eigenvalues -- 3.53754 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.493521 2 C -0.164255 3 C 0.694169 4 O -0.494908 5 C -0.273791 6 C -0.479938 7 S 0.157174 8 C -0.601274 9 O -0.467839 10 H 0.207628 11 H 0.193754 12 H 0.177602 13 H 0.182284 14 H 0.188230 15 H 0.166301 16 H 0.198204 17 H 0.181119 18 H 0.171374 19 H 0.169612 20 H 0.288076 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.092140 2 C 0.013347 3 C 0.694169 4 O -0.494908 5 C 0.096723 6 C -0.115434 7 S 0.157174 8 C -0.079169 9 O -0.179763 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2166.7038 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2632 Y= 1.6502 Z= 2.5972 Tot= 3.0884 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H11N1O2S1\MILO\21-Dec-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_methionine_3373\ \0,1\N,0,1.8168661183,-2.1308084106,-0.7370121164\C,0,1.3694360876,-0. 783649863,-0.391910578\C,0,2.0753083414,-0.3915612672,0.9035625854\O,0 ,3.089108199,-0.9112735167,1.3161931127\C,0,-0.1757938319,-0.758474468 4,-0.3194559516\C,0,-0.8065099763,0.6310204179,-0.4466034273\S,0,-2.63 67051714,0.4729430862,-0.5124699523\C,0,-3.0887577084,2.2401928079,-0. 5988222804\O,0,1.4883166775,0.648094053,1.5413145629\H,0,2.799808654,- 2.2342160261,-0.4945725536\H,0,1.717955508,-2.2853461072,-1.7370989935 \H,0,1.6871744484,-0.0112511005,-1.1223231677\H,0,-0.5324001673,-1.387 1778741,-1.1444161079\H,0,-0.5039243605,-1.2493778372,0.6030475001\H,0 ,-0.4604251056,1.1214985091,-1.3658312427\H,0,-0.5340465638,1.26337504 39,0.4015118453\H,0,-4.1802758048,2.29069258,-0.6321080915\H,0,-2.7383 879523,2.7831855565,0.284561\H,0,-2.6876683067,2.711328485,-1.50182882 39\H,0,2.0399130783,0.8261282116,2.3269791946\\Version=IA64L-G03RevC.0 2\State=1-A\HF=-795.9324016\RMSD=2.539e-09\Dipole=0.4356946,1.0896491, -0.3149776\PG=C01 [X(C5H11N1O2S1)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 54.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:34:35 2006.